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[
"Li2—Li3",
"Li3—O3",
"Li3—O300",
"Li3—O2",
"Li3—O4",
"Li3—Li4",
"Li4—O4",
"Li4—O1",
"Li4—O3",
"Li4—O400",
"O1—B1",
"B1—C21",
"B1—C11",
"O11—C22",
"O11—C12",
"C11—C12",
"C11—C16",
"C12—C13",
"C13—C14",
"C13—H13",
"C14—C15",
"C14—H14",
"C15—C16",
"C15—H15",
"C16—H16",
"C21—C22",
"C21—C26",
"C22—C23",
"C23—C24",
"C23—H23",
"C24—C25",
"C24—H24",
"C25—C26",
"C25—H25",
"C26—H26",
"O2—B2",
"B2—C31",
"B2—C41",
"O21—C32",
"O21—C42",
"C31—C32",
"C31—C36",
"C32—C33",
"C33—C34",
"C33—H33",
"C34—C35",
"C34—H34",
"C35—C36",
"C35—H35",
"2.673",
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[
"supplementary",
"materials",
"C21—C22—C23—C24",
"C22—C23—C24—C25",
"C23—C24—C25—C26",
"C24—C25—C26—C21",
"C22—C21—C26—C25",
"B1—C21—C26—C25",
"O1—Li1—O2—B2",
"O100—Li1—O2—B2",
"O4—Li1—O2—B2",
"Li2—Li1—O2—B2",
"Li4—Li1—O2—B2",
"Li3—Li1—O2—B2",
"O1—Li1—O2—Li2",
"O100—Li1—O2—Li2",
"O4—Li1—O2—Li2",
"Li4—Li1—O2—Li2",
"Li3—Li1—O2—Li2",
"O1—Li1—O2—Li3",
"O100—Li1—O2—Li3",
"O4—Li1—O2—Li3",
"Li2—Li1—O2—Li3",
"Li4—Li1—O2—Li3",
"O1—Li2—O2—B2",
"O3—Li2—O2—B2",
"O200—Li2—O2—B2",
"Li1—Li2—O2—B2",
"Li4—Li2—O2—B2",
"Li3—Li2—O2—B2",
"O1—Li2—O2—Li1",
"O3—Li2—O2—Li1",
"sup-20",
"0.6",
"(15)",
"−1.1",
"(16)",
"1.4",
"(16)",
"−1.3",
"(15)",
"0.8",
"(14)",
"179.0",
"(10)",
"122.7",
"(11)",
"−5.2",
"(17)",
"−140.9",
"(11)",
"127.6",
"(12)",
"171.6",
"(11)",
"−148.9",
"(13)",
"−4.9",
"(6)",
"−132.8",
"(9)",
"91.5",
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"44.0",
"(5)",
"83.5",
"(6)",
"−88.4",
"(6)",
"143.7",
"(9)",
"8.0",
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"−83.5",
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"−144.7",
"(7)",
"117.2",
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"(8)",
"167.2",
"(7)",
"123.4",
"(8)",
"4.9",
"(6)",
"−93.1",
"(6)",
"O4—Li3—O300—C301",
"Li2—Li3—O300—C301",
"Li4—Li3—O300—C301",
"Li1—Li3—O300—C301",
"O3—Li3—O300—C303",
"O2—Li3—O300—C303",
"O4—Li3—O300—C303",
"Li2—Li3—O300—C303",
"Li4—Li3—O300—C303",
"Li1—Li3—O300—C303",
"C303—O300—C301—C302",
"Li3—O300—C301—C302",
"C301—O300—C303—C304",
"Li3—O300—C303—C304",
"O4—Li4—O400—C403",
"O1—Li4—O400—C403",
"O3—Li4—O400—C403",
"Li1—Li4—O400—C403",
"Li2—Li4—O400—C403",
"Li3—Li4—O400—C403",
"O4—Li4—O400—C401",
"O1—Li4—O400—C401",
"O3—Li4—O400—C401",
"Li1—Li4—O400—C401",
"Li2—Li4—O400—C401",
"Li3—Li4—O400—C401",
"C403—O400—C401—C402",
"Li4—O400—C401—C402",
"C401—O400—C403—C404",
"Li4—O400—C403—C404",
"40.6",
"(15)",
"−154.9",
"(17)",
"−9(2)",
"96.4",
"(14)",
"118.8",
"(10)",
"−8.1",
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"−118.1",
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"46",
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"(13)",
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"(11)",
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"(19)",
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"(10)",
"26.1",
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"−117.0",
"(10)"
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[
"O3—Li4—O1—B1",
"O400—Li4—O1—B1",
"Li1—Li4—O1—B1",
"Li2—Li4—O1—B1",
"Li3—Li4—O1—B1",
"O4—Li4—O1—Li2",
"O3—Li4—O1—Li2",
"O400—Li4—O1—Li2",
"Li1—Li4—O1—Li2",
"Li3—Li4—O1—Li2",
"O4—Li4—O1—Li1",
"O3—Li4—O1—Li1",
"O400—Li4—O1—Li1",
"Li2—Li4—O1—Li1",
"Li3—Li4—O1—Li1",
"Li2—O1—B1—C21",
"Li1—O1—B1—C21",
"Li4—O1—B1—C21",
"Li2—O1—B1—C11",
"Li1—O1—B1—C11",
"Li4—O1—B1—C11",
"O1—B1—C11—C12",
"C21—B1—C11—C12",
"O1—B1—C11—C16",
"C21—B1—C11—C16",
"C22—O11—C12—C13",
"C22—O11—C12—C11",
"C16—C11—C12—C13",
"B1—C11—C12—C13",
"C16—C11—C12—O11",
"B1—C11—C12—O11",
"O11—C12—C13—C14",
"C11—C12—C13—C14",
"C12—C13—C14—C15",
"C13—C14—C15—C16",
"C14—C15—C16—C11",
"C12—C11—C16—C15",
"B1—C11—C16—C15",
"O1—B1—C21—C22",
"C11—B1—C21—C22",
"O1—B1—C21—C26",
"C11—B1—C21—C26",
"C12—O11—C22—C23",
"C12—O11—C22—C21",
"C26—C21—C22—O11",
"B1—C21—C22—O11",
"C26—C21—C22—C23",
"B1—C21—C22—C23",
"O11—C22—C23—C24",
"146.6",
"(7)",
"24.4",
"(12)",
"−124.7",
"(9)",
"153.4",
"(8)",
"−167.4",
"(7)",
"88.9",
"(7)",
"−6.9",
"(6)",
"−129.1",
"(9)",
"81.9",
"(6)",
"39.1",
"(7)",
"7.0",
"(7)",
"−88.7",
"(7)",
"149.1",
"(10)",
"−81.9",
"(6)",
"−42.8",
"(7)",
"4.7",
"(18)",
"136.4",
"(9)",
"−122.5",
"(9)",
"−175.6",
"(10)",
"−43.9",
"(12)",
"57.2",
"(11)",
"173.5",
"(8)",
"−6.8",
"(11)",
"−4.4",
"(13)",
"175.3",
"(7)",
"−172.5",
"(8)",
"7.1",
"(11)",
"−1.1",
"(12)",
"−179.3",
"(9)",
"179.4",
"(7)",
"1.2",
"(11)",
"180.0",
"(9)",
"0.5",
"(15)",
"−0.7",
"(16)",
"1.7",
"(15)",
"−2.6",
"(14)",
"2.2",
"(12)",
"−179.8",
"(9)",
"−175.3",
"(8)",
"5.0",
"(12)",
"6.7",
"(14)",
"−173.0",
"(8)",
"171.9",
"(8)",
"−9.1",
"(12)",
"−179.3",
"(8)",
"2.5",
"(13)",
"−0.4",
"(13)",
"−178.7",
"(9)",
"179.5",
"(9)",
"supplementary",
"materials",
"O4—B4—C81—C82",
"C71—B4—C81—C82",
"C72—O41—C82—C83",
"C72—O41—C82—C81",
"C86—C81—C82—C83",
"B4—C81—C82—C83",
"C86—C81—C82—O41",
"B4—C81—C82—O41",
"O41—C82—C83—C84",
"C81—C82—C83—C84",
"C82—C83—C84—C85",
"C83—C84—C85—C86",
"C82—C81—C86—C85",
"B4—C81—C86—C85",
"C84—C85—C86—C81",
"O2—Li1—O100—C103",
"O1—Li1—O100—C103",
"O4—Li1—O100—C103",
"Li2—Li1—O100—C103",
"Li4—Li1—O100—C103",
"Li3—Li1—O100—C103",
"O2—Li1—O100—C101",
"O1—Li1—O100—C101",
"O4—Li1—O100—C101",
"Li2—Li1—O100—C101",
"Li4—Li1—O100—C101",
"Li3—Li1—O100—C101",
"C103—O100—C101—C102",
"Li1—O100—C101—C102",
"C101—O100—C103—C104",
"Li1—O100—C103—C104",
"O1—Li2—O200—C203",
"O3—Li2—O200—C203",
"O2—Li2—O200—C203",
"Li1—Li2—O200—C203",
"Li4—Li2—O200—C203",
"Li3—Li2—O200—C203",
"O1—Li2—O200—C201",
"O3—Li2—O200—C201",
"O2—Li2—O200—C201",
"Li1—Li2—O200—C201",
"Li4—Li2—O200—C201",
"Li3—Li2—O200—C201",
"C203—O200—C201—C202",
"Li2—O200—C201—C202",
"C201—O200—C203—C204",
"Li2—O200—C203—C204",
"O3—Li3—O300—C301",
"O2—Li3—O300—C301",
"−174.3",
"(8)",
"9.2",
"(12)",
"173.7",
"(10)",
"−10.0",
"(13)",
"−4.1",
"(16)",
"175.0",
"(10)",
"179.9",
"(8)",
"−1.0",
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"−179.8",
"(10)",
"4.0",
"(18)",
"−0.7",
"(19)",
"−2.1",
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"0.9",
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"−178.1",
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"1.9",
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"116.2",
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"3.6",
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"169.2",
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"62.4",
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"−59.7",
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"−172.3",
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"(15)",
"−113.5",
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"127.4",
"(15)",
"−61.6",
"(13)",
"114.8",
"(10)",
"−66.1",
"(12)",
"118.1",
"(11)",
"76.9",
"(12)",
"−157.8",
"(9)",
"−43.0",
"(12)",
"11.9",
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"138.6",
"(15)",
"−99.7",
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"−125.3",
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"−0.1",
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"114.8",
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"169.6",
"(9)",
"−63.7",
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"58.1",
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"−81.0",
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"118.8",
"(9)",
"173.7",
"(10)",
"−26.9",
"(14)",
"−82.5",
"(14)",
"150.6",
"(12)",
"sup-19"
] | [
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61.2,
74.2,
133.2,
83.2
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61.2,
87.4,
142.2,
96.4
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[
61.2,
100.6,
134.7,
109.6
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61.2,
113.8,
134.7,
122.8
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134.7,
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61.2,
153.4,
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166.6,
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175.6
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61.2,
179.8,
136.6,
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61.2,
193,
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61.2,
206.2,
135.2,
215.2
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219.4,
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228.4
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232.6,
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245.8,
136.6,
254.8
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61.2,
259,
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61.2,
272.2,
137.2,
281.2
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285.4,
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298.6,
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311.8,
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338.2,
136.8,
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61.2,
351.4,
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364.6,
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61.2,
377.8,
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61.2,
391,
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61.2,
404.2,
148.3,
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61.2,
417.4,
148,
426.4
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61.2,
430.6,
147.8,
439.6
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61.2,
443.8,
143.3,
452.8
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[
61.2,
457,
148,
466
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[
61.2,
470.2,
143.5,
479.2
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[
61.2,
483.4,
148.3,
492.4
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61.2,
496.6,
147.8,
505.6
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61.2,
509.8,
148.2,
518.8
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61.2,
523,
148.2,
532
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[
61.2,
536.2,
147.8,
545.2
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61.2,
549.4,
147.8,
558.4
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[
61.2,
562.6,
143.3,
571.6
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[
61.2,
575.8,
139.7,
584.8
],
[
61.2,
589,
143.3,
598
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[
61.2,
602.2,
139.7,
611.2
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[
61.2,
615.4,
143.3,
624.4
],
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61.2,
628.6,
148.3,
637.6
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61.2,
641.8,
148.3,
650.8
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61.2,
655,
148.3,
664
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61.2,
668.2,
143.8,
677.2
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61.2,
681.4,
148.2,
690.4
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61.2,
694.6,
143.7,
703.6
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[
61.2,
707.8,
148.3,
716.8
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208.1,
74.2,
228.4,
83.2
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230.6,
74.2,
241.1,
83.2
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208.1,
87.4,
223.9,
96.4
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226.1,
87.4,
241.1,
96.4
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208.1,
100.6,
233.4,
109.6
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235.7,
100.6,
246.2,
109.6
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208.1,
113.8,
228.4,
122.8
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230.6,
113.8,
241.1,
122.8
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208.1,
127,
233.4,
136
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235.7,
127,
246.2,
136
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208.1,
140.2,
223.9,
149.2
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226.1,
140.2,
236.6,
149.2
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208.1,
153.4,
224.4,
162.4
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226.7,
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[
"supplementary",
"materials",
"C43—C44—H44",
"C45—C44—H44",
"C44—C45—C46",
"C44—C45—H45",
"C46—C45—H45",
"C41—C46—C45",
"C41—C46—H46",
"C45—C46—H46",
"B3—O3—Li3",
"B3—O3—Li2",
"Li3—O3—Li2",
"B3—O3—Li4",
"Li3—O3—Li4",
"Li2—O3—Li4",
"O3—B3—C61",
"O3—B3—C51",
"C61—B3—C51",
"C52—O31—C62",
"C52—C51—C56",
"C52—C51—B3",
"O2—Li1—Li2—O1",
"O100—Li1—Li2—O1",
"O4—Li1—Li2—O1",
"Li4—Li1—Li2—O1",
"Li3—Li1—Li2—O1",
"O2—Li1—Li2—O3",
"O1—Li1—Li2—O3",
"O100—Li1—Li2—O3",
"O4—Li1—Li2—O3",
"Li4—Li1—Li2—O3",
"Li3—Li1—Li2—O3",
"O1—Li1—Li2—O2",
"O100—Li1—Li2—O2",
"O4—Li1—Li2—O2",
"Li4—Li1—Li2—O2",
"Li3—Li1—Li2—O2",
"O2—Li1—Li2—O200",
"O1—Li1—Li2—O200",
"O100—Li1—Li2—O200",
"O4—Li1—Li2—O200",
"Li4—Li1—Li2—O200",
"Li3—Li1—Li2—O200",
"O2—Li1—Li2—Li4",
"O1—Li1—Li2—Li4",
"O100—Li1—Li2—Li4",
"O4—Li1—Li2—Li4",
"Li3—Li1—Li2—Li4",
"O2—Li1—Li2—Li3",
"O1—Li1—Li2—Li3",
"sup-14",
"120.0",
"120.0",
"118.4",
"(11)",
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"(19)",
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"(12)",
"34.0",
"(5)",
"69.9",
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"(6)",
"C402—C401—H40B",
"H40A—C401—H40B",
"C401—C402—H40C",
"C401—C402—H40D",
"H40C—C402—H40D",
"C401—C402—H40E",
"H40C—C402—H40E",
"H40D—C402—H40E",
"O400—C403—C404",
"O400—C403—H40F",
"C404—C403—H40F",
"O400—C403—H40G",
"C404—C403—H40G",
"H40F—C403—H40G",
"C403—C404—H40H",
"C403—C404—H40I",
"H40H—C404—H40I",
"C403—C404—H40J",
"H40H—C404—H40J",
"H40I—C404—H40J",
"O200—Li2—O2—Li1",
"Li4—Li2—O2—Li1",
"Li3—Li2—O2—Li1",
"O1—Li2—O2—Li3",
"O3—Li2—O2—Li3",
"O200—Li2—O2—Li3",
"Li1—Li2—O2—Li3",
"Li4—Li2—O2—Li3",
"O3—Li3—O2—B2",
"O300—Li3—O2—B2",
"O4—Li3—O2—B2",
"Li2—Li3—O2—B2",
"Li4—Li3—O2—B2",
"Li1—Li3—O2—B2",
"O3—Li3—O2—Li1",
"O300—Li3—O2—Li1",
"O4—Li3—O2—Li1",
"Li2—Li3—O2—Li1",
"Li4—Li3—O2—Li1",
"O3—Li3—O2—Li2",
"O300—Li3—O2—Li2",
"O4—Li3—O2—Li2",
"Li4—Li3—O2—Li2",
"Li1—Li3—O2—Li2",
"Li1—O2—B2—C31",
"Li2—O2—B2—C31",
"Li3—O2—B2—C31",
"Li1—O2—B2—C41",
"Li2—O2—B2—C41",
"109.1",
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"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"112.4",
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"109.5",
"109.5",
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230.6,
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202
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236.6,
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230.6,
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268
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240.8,
320.8
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325,
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[
"supplementary",
"materials",
"O4—Li1—Li3—O2",
"Li2—Li1—Li3—O2",
"Li4—Li1—Li3—O2",
"O2—Li1—Li3—O4",
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"Li3—Li2—O3—B3",
"O1—Li2—O3—Li3",
"O2—Li2—O3—Li3",
"O200—Li2—O3—Li3",
"Li1—Li2—O3—Li3",
"Li4—Li2—O3—Li3",
"O1—Li2—O3—Li4",
"O2—Li2—O3—Li4",
"O200—Li2—O3—Li4",
"Li1—Li2—O3—Li4",
"Li3—Li2—O3—Li4",
"O4—Li4—O3—B3",
"O1—Li4—O3—B3",
"O400—Li4—O3—B3",
"Li1—Li4—O3—B3",
"Li2—Li4—O3—B3",
"Li3—Li4—O3—B3",
"O4—Li4—O3—Li3",
"O1—Li4—O3—Li3",
"O400—Li4—O3—Li3",
"Li1—Li4—O3—Li3",
"Li2—Li4—O3—Li3",
"O4—Li4—O3—Li2",
"O1—Li4—O3—Li2",
"O400—Li4—O3—Li2",
"Li1—Li4—O3—Li2",
"Li3—Li4—O3—Li2",
"Li3—O3—B3—C61",
"Li2—O3—B3—C61",
"Li4—O3—B3—C61",
"Li3—O3—B3—C51",
"Li2—O3—B3—C51",
"Li4—O3—B3—C51",
"O3—B3—C51—C52",
"C61—B3—C51—C52",
"O3—B3—C51—C56",
"C61—B3—C51—C56",
"C56—C51—C52—C53",
"B3—C51—C52—C53",
"C56—C51—C52—O31",
"B3—C51—C52—O31",
"C62—O31—C52—C51",
"−82.8",
"(6)",
"−43.7",
"(6)",
"116.0",
"(8)",
"−145.6",
"(8)",
"−20.2",
"(12)",
"166.1",
"(8)",
"122.9",
"(9)",
"−152.1",
"(10)",
"−92.0",
"(7)",
"6.4",
"(6)",
"131.9",
"(8)",
"−41.8",
"(6)",
"−85.0",
"(6)",
"−6.9",
"(6)",
"91.4",
"(7)",
"−143.1",
"(8)",
"43.2",
"(6)",
"85.0",
"(6)",
"144.4",
"(7)",
"−117.5",
"(8)",
"10.5",
"(10)",
"−165.8",
"(7)",
"−124.3",
"(8)",
"149.4",
"(8)",
"−5.0",
"(7)",
"93.1",
"(7)",
"−138.9",
"(8)",
"44.8",
"(6)",
"86.3",
"(6)",
"−91.3",
"(7)",
"6.8",
"(6)",
"134.8",
"(7)",
"−41.5",
"(5)",
"−86.3",
"(6)",
"171.5",
"(9)",
"−56.9",
"(12)",
"45.6",
"(11)",
"−9.9",
"(16)",
"121.7",
"(9)",
"−135.8",
"(9)",
"174.5",
"(8)",
"−6.8",
"(11)",
"−5.3",
"(14)",
"173.4",
"(8)",
"−2.1",
"(13)",
"178.1",
"(8)",
"−179.4",
"(8)",
"0.7",
"(12)",
"7.2",
"(11)"
] | [
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60,
37.4,
162.8,
53.4
],
[
167.2,
37.4,
231.2,
53.4
],
[
61.2,
74.2,
135.2,
83.2
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[
61.2,
87.4,
136.6,
96.4
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[
61.2,
100.6,
136.6,
109.6
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[
61.2,
113.8,
135.2,
122.8
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[
61.2,
127,
135.2,
136
],
[
61.2,
140.2,
144.2,
149.2
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[
61.2,
153.4,
136.6,
162.4
],
[
61.2,
166.6,
136.6,
175.6
],
[
61.2,
179.8,
136.6,
188.8
],
[
61.2,
193,
136.6,
202
],
[
61.2,
206.2,
145.6,
215.2
],
[
61.2,
219.4,
136.6,
228.4
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[
61.2,
232.6,
138.1,
241.6
],
[
61.2,
245.8,
136.6,
254.8
],
[
61.2,
259,
136.6,
268
],
[
61.2,
272.2,
145.6,
281.2
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[
61.2,
285.4,
136.6,
294.4
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[
61.2,
298.6,
138.1,
307.6
],
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61.2,
311.8,
135.2,
320.8
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[
61.2,
325,
135.2,
334
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61.2,
338.2,
144.2,
347.2
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[
61.2,
351.4,
136.6,
360.4
],
[
61.2,
364.6,
136.6,
373.6
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61.2,
377.8,
135.2,
386.8
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61.2,
391,
144.2,
400
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61.2,
404.2,
135.2,
413.2
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[
61.2,
417.4,
136.6,
426.4
],
[
61.2,
430.6,
136.6,
439.6
],
[
61.2,
443.8,
135.2,
452.8
],
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61.2,
457,
135.2,
466
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[
61.2,
470.2,
144.2,
479.2
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61.2,
483.4,
135.2,
492.4
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61.2,
496.6,
136.6,
505.6
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61.2,
509.8,
136.6,
518.8
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61.2,
523,
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532
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61.2,
536.2,
144.2,
545.2
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61.2,
549.4,
153.2,
558.4
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61.2,
562.6,
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61.2,
575.8,
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61.2,
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61.2,
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61.2,
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145.6,
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61.2,
655,
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664
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61.2,
668.2,
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61.2,
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61.2,
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145.6,
703.6
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61.2,
707.8,
136.6,
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60,
744.4,
95.4,
756.4
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208.1,
74.2,
233.4,
83.2
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235.7,
74.2,
246.2,
83.2
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[
208.1,
87.4,
223.9,
96.4
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226.1,
87.4,
236.6,
96.4
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208.1,
100.6,
228.4,
109.6
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[
230.6,
100.6,
241.1,
109.6
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[
208.1,
113.8,
228.4,
122.8
],
[
230.6,
113.8,
241.1,
122.8
],
[
208.1,
127,
228.9,
136
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[
231.2,
127,
241.7,
136
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[
208.1,
140.2,
223.9,
149.2
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[
226.1,
140.2,
241.1,
149.2
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[
208.1,
153.4,
233.4,
162.4
],
[
235.7,
153.4,
246.2,
162.4
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[
208.1,
166.6,
228.9,
175.6
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[
231.2,
166.6,
241.7,
175.6
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[
208.1,
179.8,
228.9,
188.8
],
[
231.2,
179.8,
241.7,
188.8
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[
208.1,
193,
223.9,
202
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[
226.1,
193,
236.6,
202
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[
208.1,
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233.4,
215.2
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235.7,
206.2,
250.7,
215.2
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208.1,
219.4,
228.4,
228.4
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230.6,
219.4,
241.1,
228.4
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208.1,
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226.1,
232.6,
236.6,
241.6
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208.1,
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235.7,
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208.1,
259,
228.9,
268
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231.2,
259,
241.7,
268
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208.1,
272.2,
228.4,
281.2
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230.6,
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245.6,
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208.1,
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223.9,
294.4
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226.1,
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294.4
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208.1,
298.6,
228.9,
307.6
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231.2,
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208.1,
311.8,
223.9,
320.8
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226.1,
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208.1,
325,
233.4,
334
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235.7,
325,
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334
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208.1,
338.2,
228.9,
347.2
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231.2,
338.2,
245.8,
347.2
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208.1,
351.4,
228.4,
360.4
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[
230.6,
351.4,
241.1,
360.4
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208.1,
364.6,
223.9,
373.6
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226.1,
364.6,
236.6,
373.6
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208.1,
377.8,
228.9,
386.8
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231.2,
377.8,
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208.1,
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223.9,
400
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226.1,
391,
240.8,
400
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208.1,
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228.4,
413.2
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230.6,
404.2,
241.1,
413.2
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208.1,
417.4,
228.9,
426.4
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231.2,
417.4,
241.7,
426.4
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208.1,
430.6,
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439.6
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235.7,
430.6,
246.2,
439.6
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208.1,
443.8,
224.4,
452.8
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226.7,
443.8,
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208.1,
457,
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466
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226.1,
457,
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228.4,
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230.6,
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208.1,
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208.1,
523,
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532
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235.7,
523,
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532
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536.2,
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545.2
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208.1,
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558.4
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226.1,
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589,
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226.1,
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230.6,
628.6,
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208.1,
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235.7,
641.8,
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208.1,
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664
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231.2,
655,
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208.1,
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208.1,
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230.6,
681.4,
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208.1,
694.6,
233.4,
703.6
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235.7,
694.6,
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208.1,
707.8,
228.9,
716.8
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231.2,
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241.7,
716.8
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306,
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381.5,
83.2
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[
306,
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381.5,
96.4
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[
306,
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378,
109.6
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[
306,
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122.8
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[
306,
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387,
136
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[
306,
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149.2
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[
306,
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379.5,
162.4
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306,
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379.5,
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306,
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380,
188.8
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306,
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380,
202
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306,
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306,
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306,
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306,
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306,
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380,
268
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306,
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306,
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306,
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306,
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320.8
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306,
325,
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334
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306,
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387,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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492.4
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306,
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306,
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306,
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532
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306,
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306,
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306,
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306,
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306,
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598
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306,
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306,
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306,
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306,
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306,
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393,
664
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306,
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306,
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306,
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703.6
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[
306,
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393.5,
716.8
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453,
74.2,
473.8,
83.2
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476,
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486.5,
83.2
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453,
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473.8,
96.4
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[
476,
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486.5,
96.4
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[
453,
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472.9,
109.6
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475.1,
100.6,
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109.6
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453,
113.8,
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122.8
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480.5,
113.8,
491,
122.8
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453,
127,
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136
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476,
127,
491,
136
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453,
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473.2,
149.2
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475.5,
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486,
149.2
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453,
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473.2,
162.4
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[
475.5,
153.4,
486,
162.4
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453,
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480.5,
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495.5,
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453,
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476,
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453,
193,
464.2,
202
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466.5,
193,
477,
202
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453,
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215.2
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475.5,
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453,
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473.8,
228.4
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476,
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453,
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476,
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453,
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471.5,
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453,
259,
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268
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471,
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481.5,
268
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453,
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281.2
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480.5,
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453,
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471,
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453,
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471,
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453,
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473.2,
320.8
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475.5,
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453,
325,
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334
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480.2,
325,
490.7,
334
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453,
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471,
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486,
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453,
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480.5,
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453,
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480.5,
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491,
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453,
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475.5,
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453,
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400
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471.5,
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482,
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453,
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471,
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453,
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480.5,
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453,
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471,
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214,
214,
215,
215,
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218,
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224,
225,
225,
226,
226,
227,
227,
228,
228,
229,
229,
230,
230,
231,
231,
232,
232,
233,
233,
234,
234,
235,
235,
236,
236,
237,
237,
238,
238,
239,
239,
240,
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251,
252,
252,
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253,
254,
254,
255,
255,
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256,
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258,
259,
259,
260,
260,
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263,
264,
264,
265,
265,
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271,
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273,
274,
274,
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275,
276,
276,
277,
277,
278,
278,
279,
279,
280,
280,
281,
281,
282,
282,
283,
283,
284,
284,
285,
285,
286,
286,
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287,
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289,
289,
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290,
291,
291,
292,
292,
293,
293,
294,
294,
295,
295,
296,
296,
297,
297,
298,
298,
299,
299,
300,
300,
301,
301,
302,
302,
303,
303,
304,
304,
305,
305,
306,
306,
307,
307,
308,
308,
309,
309,
310,
310,
311,
311,
312,
312,
313,
313,
314,
314,
315,
315,
316,
316,
317,
317,
318,
318,
319,
319,
320,
320,
321,
321,
322,
322,
323,
323,
324,
324,
325,
325,
326,
326,
327,
327,
328,
328,
329,
329,
330,
330,
331,
331,
332,
332,
333,
333,
334,
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335,
335,
336,
336,
337,
337,
338,
338,
339,
339,
340,
340,
341,
341,
342,
342,
343,
343,
344
] | 20-3246952-8 |
[
"supplementary",
"materials",
"O1—Li4—Li1",
"O3—Li4—Li1",
"O400—Li4—Li1",
"O4—Li4—Li2",
"O1—Li4—Li2",
"O3—Li4—Li2",
"O400—Li4—Li2",
"Li1—Li4—Li2",
"O4—Li4—Li3",
"O1—Li4—Li3",
"O3—Li4—Li3",
"O400—Li4—Li3",
"Li1—Li4—Li3",
"Li2—Li4—Li3",
"B1—O1—Li2",
"B1—O1—Li1",
"Li2—O1—Li1",
"B1—O1—Li4",
"Li2—O1—Li4",
"Li1—O1—Li4",
"O1—B1—C21",
"O1—B1—C11",
"C21—B1—C11",
"C22—O11—C12",
"C12—C11—C16",
"C12—C11—B1",
"C16—C11—B1",
"C13—C12—O11",
"C13—C12—C11",
"O11—C12—C11",
"C14—C13—C12",
"C14—C13—H13",
"C12—C13—H13",
"C13—C14—C15",
"C13—C14—H14",
"C15—C14—H14",
"C14—C15—C16",
"C14—C15—H15",
"C16—C15—H15",
"C15—C16—C11",
"C15—C16—H16",
"C11—C16—H16",
"C22—C21—C26",
"C22—C21—B1",
"C26—C21—B1",
"O11—C22—C23",
"O11—C22—C21",
"C23—C22—C21",
"C24—C23—C22",
"sup-12",
"48.2",
"(5)",
"91.8",
"(7)",
"153.6",
"(8)",
"94.4",
"(7)",
"46.8",
"(5)",
"47.7",
"(5)",
"138.8",
"(7)",
"57.8",
"(6)",
"49.5",
"(5)",
"95.1",
"(7)",
"45.8",
"(5)",
"141.2",
"(8)",
"60.9",
"(6)",
"59.8",
"(5)",
"145.9",
"(7)",
"123.7",
"(7)",
"81.4",
"(6)",
"117.6",
"(7)",
"85.2",
"(6)",
"83.4",
"(6)",
"125.5",
"(9)",
"122.4",
"(9)",
"112.1",
"(9)",
"122.4",
"(7)",
"112.8",
"(8)",
"122.2",
"(8)",
"125.0",
"(8)",
"115.7",
"(8)",
"125.0",
"(9)",
"119.4",
"(8)",
"118.8",
"(9)",
"120.6",
"120.6",
"120.9",
"(9)",
"119.5",
"119.5",
"119.5",
"(10)",
"120.2",
"120.2",
"122.9",
"(9)",
"118.5",
"118.5",
"112.5",
"(8)",
"121.2",
"(9)",
"126.2",
"(8)",
"113.2",
"(7)",
"122.0",
"(8)",
"124.8",
"(9)",
"117.6",
"(9)",
"C84—C83—H83",
"C85—C84—C83",
"C85—C84—H84",
"C83—C84—H84",
"C84—C85—C86",
"C84—C85—H85",
"C86—C85—H85",
"C81—C86—C85",
"C81—C86—H86",
"C85—C86—H86",
"C103—O100—C101",
"C103—O100—Li1",
"C101—O100—Li1",
"O100—C101—C102",
"O100—C101—H10A",
"C102—C101—H10A",
"O100—C101—H10B",
"C102—C101—H10B",
"H10A—C101—H10B",
"C101—C102—H10C",
"C101—C102—H10D",
"H10C—C102—H10D",
"C101—C102—H10E",
"H10C—C102—H10E",
"H10D—C102—H10E",
"O100—C103—C104",
"O100—C103—H10F",
"C104—C103—H10F",
"O100—C103—H10G",
"C104—C103—H10G",
"H10F—C103—H10G",
"C103—C104—H10H",
"C103—C104—H10I",
"H10H—C104—H10I",
"C103—C104—H10J",
"H10H—C104—H10J",
"H10I—C104—H10J",
"C203—O200—C201",
"C203—O200—Li2",
"C201—O200—Li2",
"O200—C201—C202",
"O200—C201—H20A",
"C202—C201—H20A",
"O200—C201—H20B",
"C202—C201—H20B",
"H20A—C201—H20B",
"C201—C202—H20C",
"C201—C202—H20D",
"H20C—C202—H20D",
"120.7",
"122.7",
"(12)",
"118.6",
"118.6",
"114.8",
"(12)",
"122.6",
"122.6",
"126.1",
"(11)",
"117.0",
"117.0",
"117.1",
"(7)",
"128.4",
"(7)",
"114.3",
"(7)",
"113.6",
"(10)",
"108.8",
"108.8",
"108.8",
"108.8",
"107.7",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"114.4",
"(10)",
"108.7",
"108.7",
"108.7",
"108.7",
"107.6",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"112.0",
"(7)",
"124.1",
"(8)",
"120.6",
"(7)",
"109.8",
"(8)",
"109.7",
"109.7",
"109.7",
"109.7",
"108.2",
"109.5",
"109.5",
"109.5"
] | [
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60,
37.4,
162.8,
53.4
],
[
167.2,
37.4,
231.2,
53.4
],
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61.2,
74.2,
115.2,
83.2
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[
61.2,
87.4,
115.2,
96.4
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[
61.2,
100.6,
124.2,
109.6
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[
61.2,
113.8,
115.2,
122.8
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[
61.2,
127,
115.2,
136
],
[
61.2,
140.2,
115.2,
149.2
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[
61.2,
153.4,
124.2,
162.4
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[
61.2,
166.6,
116.6,
175.6
],
[
61.2,
179.8,
115.2,
188.8
],
[
61.2,
193,
115.2,
202
],
[
61.2,
206.2,
115.2,
215.2
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[
61.2,
219.4,
124.2,
228.4
],
[
61.2,
232.6,
116.6,
241.6
],
[
61.2,
245.8,
116.6,
254.8
],
[
61.2,
259,
113.2,
268
],
[
61.2,
272.2,
113.2,
281.2
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[
61.2,
285.4,
115.2,
294.4
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[
61.2,
298.6,
113.2,
307.6
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[
61.2,
311.8,
115.2,
320.8
],
[
61.2,
325,
115.2,
334
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[
61.2,
338.2,
115.7,
347.2
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[
61.2,
351.4,
115.4,
360.4
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[
61.2,
364.6,
119.3,
373.6
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[
61.2,
377.8,
124.4,
386.8
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[
61.2,
391,
123.8,
400
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[
61.2,
404.2,
119.3,
413.2
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[
61.2,
417.4,
119.3,
426.4
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[
61.2,
430.6,
124.4,
439.6
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[
61.2,
443.8,
123.8,
452.8
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[
61.2,
457,
124,
466
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[
61.2,
470.2,
124.2,
479.2
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61.2,
483.4,
124.7,
492.4
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61.2,
496.6,
124.7,
505.6
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61.2,
509.8,
124.2,
518.8
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61.2,
523,
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532
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61.2,
536.2,
124.7,
545.2
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61.2,
549.4,
124.2,
558.4
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61.2,
562.6,
124.7,
571.6
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61.2,
575.8,
124.7,
584.8
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61.2,
589,
123.8,
598
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61.2,
602.2,
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611.2
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61.2,
615.4,
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624.4
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61.2,
628.6,
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637.6
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61.2,
641.8,
119.7,
650.8
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61.2,
655,
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61.2,
668.2,
124.4,
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61.2,
681.4,
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61.2,
694.6,
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703.6
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61.2,
707.8,
124.2,
716.8
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[
60,
744.4,
95.4,
756.4
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208.1,
74.2,
223.9,
83.2
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[
226.1,
74.2,
236.6,
83.2
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[
208.1,
87.4,
223.9,
96.4
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[
226.1,
87.4,
236.6,
96.4
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208.1,
100.6,
228.4,
109.6
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[
230.6,
100.6,
241.1,
109.6
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[
208.1,
113.8,
223.9,
122.8
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[
226.1,
113.8,
236.6,
122.8
],
[
208.1,
127,
223.9,
136
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[
226.1,
127,
236.6,
136
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[
208.1,
140.2,
223.9,
149.2
],
[
226.1,
140.2,
236.6,
149.2
],
[
208.1,
153.4,
228.4,
162.4
],
[
230.6,
153.4,
241.1,
162.4
],
[
208.1,
166.6,
223.9,
175.6
],
[
226.1,
166.6,
236.6,
175.6
],
[
208.1,
179.8,
223.9,
188.8
],
[
226.1,
179.8,
236.6,
188.8
],
[
208.1,
193,
223.9,
202
],
[
226.1,
193,
236.6,
202
],
[
208.1,
206.2,
223.9,
215.2
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[
226.1,
206.2,
236.6,
215.2
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[
208.1,
219.4,
228.4,
228.4
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[
230.6,
219.4,
241.1,
228.4
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[
208.1,
232.6,
223.9,
241.6
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[
226.1,
232.6,
236.6,
241.6
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[
208.1,
245.8,
223.9,
254.8
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[
226.1,
245.8,
236.6,
254.8
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[
208.1,
259,
228.4,
268
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[
230.6,
259,
241.1,
268
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[
208.1,
272.2,
228.4,
281.2
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[
230.6,
272.2,
241.1,
281.2
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[
208.1,
285.4,
223.9,
294.4
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[
226.1,
285.4,
236.6,
294.4
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[
208.1,
298.6,
228,
307.6
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[
230.3,
298.6,
240.8,
307.6
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208.1,
311.8,
223.9,
320.8
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226.1,
311.8,
236.6,
320.8
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[
208.1,
325,
223.9,
334
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[
226.1,
325,
236.6,
334
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[
208.1,
338.2,
228.4,
347.2
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[
230.6,
338.2,
241.1,
347.2
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[
208.1,
351.4,
228.4,
360.4
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[
230.6,
351.4,
241.1,
360.4
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[
208.1,
364.6,
228,
373.6
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[
230.3,
364.6,
240.8,
373.6
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[
208.1,
377.8,
228.4,
386.8
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[
230.6,
377.8,
241.1,
386.8
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[
208.1,
391,
228,
400
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[
230.3,
391,
240.8,
400
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208.1,
404.2,
228.4,
413.2
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[
230.6,
404.2,
241.1,
413.2
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[
208.1,
417.4,
228.4,
426.4
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230.6,
417.4,
241.1,
426.4
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[
208.1,
430.6,
228,
439.6
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230.3,
430.6,
240.8,
439.6
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[
208.1,
443.8,
228.4,
452.8
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[
230.6,
443.8,
241.1,
452.8
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208.1,
457,
228,
466
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[
230.3,
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240.8,
466
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208.1,
470.2,
228,
479.2
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[
230.3,
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240.8,
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208.1,
483.4,
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492.4
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208.1,
496.6,
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505.6
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208.1,
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518.8
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230.6,
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208.1,
523,
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208.1,
536.2,
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208.1,
549.4,
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558.4
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230.3,
549.4,
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558.4
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208.1,
562.6,
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208.1,
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208.1,
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598
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230.6,
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598
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208.1,
602.2,
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208.1,
615.4,
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624.4
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208.1,
628.6,
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637.6
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230.3,
628.6,
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208.1,
641.8,
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230.6,
641.8,
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208.1,
655,
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230.6,
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208.1,
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230.3,
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208.1,
681.4,
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230.6,
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208.1,
694.6,
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230.6,
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208.1,
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230.3,
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306,
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306,
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369,
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306,
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109.6
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306,
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122.8
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306,
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369,
136
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306,
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306,
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162.4
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306,
166.6,
369,
175.6
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[
306,
179.8,
369.5,
188.8
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306,
193,
369.5,
202
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[
306,
206.2,
383,
215.2
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[
306,
219.4,
376,
228.4
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306,
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376,
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306,
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383,
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306,
259,
385.5,
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306,
272.2,
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306,
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306,
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384.5,
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306,
311.8,
387,
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306,
325,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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314,
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114.9,
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211.5,
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276,
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286.7,
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305.9,
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60,
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105.2,
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134.9,
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184.2,
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201.7,
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250.8,
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294.9,
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332.5,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
585.4,
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61.2,
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61.2,
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61.2,
625,
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634
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61.2,
638.2,
76.2,
647.2
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61.2,
651.4,
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660.4
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61.2,
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76.2,
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61.2,
677.8,
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61.2,
691,
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700
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61.2,
704.2,
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713.2
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142.8,
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514.6
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142.8,
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169.8,
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142.8,
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169.8,
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142.8,
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554.8
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169.8,
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142.8,
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169.8,
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142.8,
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142.8,
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169.8,
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142.8,
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169.8,
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224.4,
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[
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"C41—C46",
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"C42—C43",
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"C44—C45",
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"C52—C53",
"C53—C54",
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"C54—C55",
"C54—H54",
"C55—C56",
"C55—H55",
"C56—H56",
"C61—C62",
"C61—C66",
"O2—Li1—O1",
"O2—Li1—O100",
"O1—Li1—O100",
"O2—Li1—O4",
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"O2—Li1—Li2",
"O1—Li1—Li2",
"O100—Li1—Li2",
"O4—Li1—Li2",
"O2—Li1—Li4",
"O1—Li1—Li4",
"O100—Li1—Li4",
"O4—Li1—Li4",
"Li2—Li1—Li4",
"O2—Li1—Li3",
"O1—Li1—Li3",
"O100—Li1—Li3",
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"C302—H30E",
"C303—C304",
"C303—H30F",
"C303—H30G",
"C304—H30H",
"C304—H30I",
"C304—H30J",
"O400—C403",
"O400—C401",
"C401—C402",
"C401—H40A",
"C401—H40B",
"C402—H40C",
"C402—H40D",
"C402—H40E",
"C403—C404",
"C403—H40F",
"C403—H40G",
"C404—H40H",
"C404—H40I",
"C404—H40J",
"C56—C51—B3",
"C51—C52—C53",
"C51—C52—O31",
"C53—C52—O31",
"C54—C53—C52",
"C54—C53—H53",
"C52—C53—H53",
"C53—C54—C55",
"C53—C54—H54",
"C55—C54—H54",
"C56—C55—C54",
"C56—C55—H55",
"C54—C55—H55",
"C51—C56—C55",
"C51—C56—H56",
"C55—C56—H56",
"C62—C61—C66",
"C62—C61—B3",
"C66—C61—B3",
"C63—C62—C61",
"C63—C62—O31",
"1.425",
"(14)",
"1.487",
"(13)",
"1.496",
"(8)",
"0.9900",
"0.9900",
"0.9800",
"0.9800",
"0.9800",
"1.499",
"(8)",
"0.9900",
"0.9900",
"0.9800",
"0.9800",
"0.9800",
"1.422",
"(12)",
"1.429",
"(12)",
"1.505",
"(8)",
"0.9900",
"0.9900",
"0.9800",
"0.9800",
"0.9800",
"1.495",
"(8)",
"0.9900",
"0.9900",
"0.9800",
"0.9800",
"0.9800",
"122.0",
"(8)",
"124.1",
"(10)",
"122.9",
"(8)",
"112.9",
"(8)",
"120.1",
"(11)",
"119.9",
"119.9",
"122.9",
"(11)",
"118.5",
"118.5",
"115.0",
"(11)",
"122.5",
"122.5",
"121.7",
"(10)",
"119.2",
"119.2",
"115.1",
"(8)",
"121.5",
"(8)",
"123.4",
"(8)",
"122.9",
"(9)",
"115.1",
"(9)"
] | [
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60,
37.4,
162.8,
53.4
],
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167.2,
37.4,
231.2,
53.4
],
[
61.2,
74.2,
100.7,
83.2
],
[
61.2,
87.4,
100.2,
96.4
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[
61.2,
100.6,
100.2,
109.6
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[
61.2,
113.8,
100.2,
122.8
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[
61.2,
127,
100.2,
136
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[
61.2,
140.2,
100.7,
149.2
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[
61.2,
153.4,
100.2,
162.4
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[
61.2,
166.6,
100.7,
175.6
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[
61.2,
179.8,
100.2,
188.8
],
[
61.2,
193,
100.7,
202
],
[
61.2,
206.2,
100.7,
215.2
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[
61.2,
219.4,
91.7,
228.4
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[
61.2,
232.6,
95.7,
241.6
],
[
61.2,
245.8,
95.7,
254.8
],
[
61.2,
259,
100.7,
268
],
[
61.2,
272.2,
100.7,
281.2
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[
61.2,
285.4,
100.2,
294.4
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[
61.2,
298.6,
100.2,
307.6
],
[
61.2,
311.8,
100.2,
320.8
],
[
61.2,
325,
100.2,
334
],
[
61.2,
338.2,
100.7,
347.2
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61.2,
351.4,
100.2,
360.4
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61.2,
364.6,
100.7,
373.6
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61.2,
377.8,
100.2,
386.8
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[
61.2,
391,
100.7,
400
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[
61.2,
404.2,
100.7,
413.2
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[
61.2,
417.4,
100.2,
426.4
],
[
61.2,
430.6,
100.2,
439.6
],
[
61.2,
446.2,
113.7,
455.2
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61.2,
459.4,
122.7,
468.4
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61.2,
472.6,
122.7,
481.6
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61.2,
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113.7,
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61.2,
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61.2,
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521.2
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
697,
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61.2,
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60,
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95.4,
756.4
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208.1,
74.2,
232.9,
83.2
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[
208.1,
87.4,
228.4,
96.4
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[
230.6,
87.4,
245.6,
96.4
],
[
208.1,
100.6,
228.4,
109.6
],
[
230.6,
100.6,
245.6,
109.6
],
[
208.1,
113.8,
228.4,
122.8
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[
230.6,
113.8,
245.6,
122.8
],
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208.1,
127,
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136
],
[
230.6,
127,
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136
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208.1,
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230.6,
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208.1,
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208.1,
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228.4,
188.8
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230.6,
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245.6,
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208.1,
193,
232.9,
202
],
[
208.1,
206.2,
232.9,
215.2
],
[
208.1,
219.4,
228.4,
228.4
],
[
230.6,
219.4,
245.3,
228.4
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208.1,
232.6,
228.4,
241.6
],
[
230.6,
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241.6
],
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208.1,
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230.6,
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268
],
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230.6,
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230.6,
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208.1,
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230.6,
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307.6
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208.1,
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230.6,
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230.6,
430.6,
245.6,
439.6
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208.1,
446.2,
223.9,
455.2
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226.1,
446.2,
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208.1,
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230.6,
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208.1,
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226.1,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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334
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306,
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306,
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306,
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453,
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453,
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475.5,
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453,
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453,
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453,
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453,
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453,
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453,
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475.5,
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453,
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453,
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453,
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453,
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453,
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453,
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475.5,
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453,
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475.5,
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453,
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453,
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453,
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453,
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453,
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453,
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453,
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475.5,
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453,
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453,
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453,
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453,
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453,
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453,
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475.1,
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485.6,
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"−135.0",
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"91.1",
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"O100—Li1—O4—Li4",
"Li2—Li1—O4—Li4",
"Li3—Li1—O4—Li4",
"O2—Li1—O4—Li3",
"O1—Li1—O4—Li3",
"O100—Li1—O4—Li3",
"Li2—Li1—O4—Li3",
"Li4—Li1—O4—Li3",
"O3—Li3—O4—B4",
"O300—Li3—O4—B4",
"O2—Li3—O4—B4",
"Li2—Li3—O4—B4",
"Li4—Li3—O4—B4",
"Li1—Li3—O4—B4",
"O3—Li3—O4—Li4",
"O300—Li3—O4—Li4",
"O2—Li3—O4—Li4",
"Li2—Li3—O4—Li4",
"Li1—Li3—O4—Li4",
"O3—Li3—O4—Li1",
"O300—Li3—O4—Li1",
"O2—Li3—O4—Li1",
"Li2—Li3—O4—Li1",
"Li4—Li3—O4—Li1",
"Li4—O4—B4—C71",
"Li1—O4—B4—C71",
"Li3—O4—B4—C71",
"Li4—O4—B4—C81",
"Li1—O4—B4—C81",
"Li3—O4—B4—C81",
"O4—B4—C71—C72",
"C81—B4—C71—C72",
"O4—B4—C71—C76",
"C81—B4—C71—C76",
"C82—O41—C72—C71",
"C82—O41—C72—C73",
"C76—C71—C72—O41",
"B4—C71—C72—O41",
"C76—C71—C72—C73",
"B4—C71—C72—C73",
"O41—C72—C73—C74",
"C71—C72—C73—C74",
"C72—C73—C74—C75",
"C73—C74—C75—C76",
"C74—C75—C76—C71",
"C72—C71—C76—C75",
"B4—C71—C76—C75",
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338.2,
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347.2
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387.7,
351.4,
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360.4
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373.6
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364.6,
420.7,
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387.7,
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386.8
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377.8,
420.7,
386.8
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387.7,
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400
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[
410.2,
391,
420.7,
400
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387.7,
404.2,
412.4,
413.2
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387.7,
417.4,
407.9,
426.4
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410.2,
417.4,
420.7,
426.4
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387.7,
430.6,
412.4,
439.6
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387.7,
443.8,
407.9,
452.8
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410.2,
443.8,
420.7,
452.8
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387.7,
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412.4,
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387.7,
470.2,
407.9,
479.2
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410.2,
470.2,
420.7,
479.2
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387.7,
483.4,
412.4,
492.4
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387.7,
496.6,
412.4,
505.6
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414.7,
496.6,
429.7,
505.6
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387.7,
509.8,
407.9,
518.8
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509.8,
420.7,
518.8
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523,
412.4,
532
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536.2,
412.4,
545.2
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387.7,
549.4,
407.9,
558.4
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410.2,
549.4,
420.7,
558.4
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387.7,
562.6,
412.4,
571.6
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387.7,
575.8,
412.4,
584.8
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387.7,
589,
412.4,
598
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387.7,
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407.9,
611.2
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602.2,
420.7,
611.2
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387.7,
615.4,
412.4,
624.4
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387.7,
628.6,
412.4,
637.6
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641.8,
407.9,
650.8
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410.2,
641.8,
420.7,
650.8
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[
387.7,
655,
412.4,
664
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387.7,
668.2,
412.4,
677.2
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[
387.7,
681.4,
412.4,
690.4
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387.7,
694.6,
412.4,
703.6
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414.7,
694.6,
429.7,
703.6
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387.7,
707.8,
407.9,
716.8
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410.2,
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420.7,
716.8
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744.4,
549.7,
756.4
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[
"Acta",
"Crystallographica",
"Section",
"E",
"Structure",
"Reports",
"Online",
"ISSN",
"1600-5368",
"Tetrakis(l3-9-oxa-10-boraanthracen-10-",
"olato)tetrakis[(diethyl",
"ether)lithium]",
"Daniel",
"Franz,",
"Hans-Wolfram",
"Lerner,",
"Dominik",
"Bu¨ttner",
"and",
"Michael",
"Bolte*",
"Institut",
"fu¨",
"r",
"Anorganische",
"Chemie,",
"J.",
"W.",
"Goethe-Universita¨t",
"Frankfurt,",
"Max-von-Laue-",
"Strasse",
"7,",
"60438",
"Frankfurt/Main,",
"Germany",
"Correspondence",
"e-mail:",
"bolte@chemie.uni-frankfurt.de",
"Received",
"27",
"September",
"2011;",
"accepted",
"6",
"October",
"2011",
"Key",
"indicators:",
"single-crystal",
"X-ray",
"study;",
"T",
"=",
"173",
"K;",
"mean",
"(C–C)",
"=",
"0.015",
"A˚;",
"R",
"factor",
"=",
"0.077;",
"wR",
"factor",
"=",
"0.204;",
"data-to-parameter",
"ratio",
"=",
"8.3.",
"The",
"title",
"compound,",
"[Li4O4(C12H8BO)4(C4H10O)4],",
"features",
"a",
"Li4O4",
"cube.",
"Each",
"Li",
"atom",
"in",
"the",
"cube",
"is",
"additionally",
"coordinated",
"by",
"a",
"diethyl",
"ether",
"molecule",
"and",
"each",
"O",
"atom",
"in",
"the",
"cube",
"carries",
"a",
"9-oxa-10-boraanthracene",
"residue.",
"The",
"crystal",
"studied",
"was",
"a",
"non-merohedral",
"twin",
"[twin",
"law",
"(-1",
"0",
"0",
"/",
"0",
"0",
"1",
"/",
"0",
"1",
"0);",
"the",
"contribution",
"of",
"the",
"major",
"twin",
"component",
"refined",
"to",
"0.553",
"(3)]",
"emulating",
"apparent",
"tetragonal",
"symmetry,",
"whereas",
"the",
"actual",
"crystal",
"system",
"is",
"just",
"orthorhombic.",
"Related",
"literature",
"For",
"chalcogenolate",
"ligands",
"used",
"to",
"stabilize",
"transition",
"metal",
"centers,",
"see:",
"Wolczanski",
"(2009);",
"Ku¨",
"ckmann",
"et",
"al.",
"(2005,",
"2008,",
"2010).",
"For",
"synthetic",
"details,",
"see:",
"Davidson",
"&",
"French",
"(1960);",
"Mikoshiba",
"et",
"al.",
"(2003);",
"Zuideveld",
"et",
"al.",
"(2002);",
"Knizek",
"&",
"No¨",
"th",
"(2000).",
"For",
"related",
"structures,",
"see:",
"Ku¨",
"ckmann",
"et",
"al.",
"(2007);",
"Lerner",
"et",
"al.",
"(2002).",
"metal-organic",
"compounds",
"Experimental",
"Crystal",
"data",
"[Li4O4(C12H8BO)4(C4H10O)4]",
"Mr",
"=",
"1104.22",
"Orthorhombic,",
"Pna21",
"a",
"=",
"21.4805",
"(8)",
"A˚",
"b",
"=",
"17.6053",
"(10)",
"A˚",
"c",
"=",
"17.5723",
"(8)",
"A˚",
"Data",
"collection",
"Stoe",
"IPDS",
"II",
"two-circle",
"diffractometer",
"77138",
"measured",
"reflections",
"Refinement",
"R[F",
"2",
">",
"2",
"(F",
"2)]",
"=",
"0.077",
"wR(F",
"2)",
"=",
"0.204",
"S",
"=",
"1.04",
"6262",
"reflections",
"758",
"parameters",
"V",
"=",
"6645.3",
"(5)",
"A˚",
"3",
"Z",
"=",
"4",
"Mo",
"K",
"radiation",
"=",
"0.07",
"mm",
"1",
"T",
"=",
"173",
"K",
"0.30",
"0.30",
"0.25",
"mm",
"6262",
"independent",
"reflections",
"4842",
"reflections",
"with",
"I",
">",
"2",
"(I)",
"Rint",
"=",
"0.114",
"29",
"restraints",
"H-atom",
"parameters",
"constrained",
"max",
"=",
"1.10",
"e",
"A˚",
"3",
"min",
"=",
"0.35",
"e",
"A˚",
"3",
"Data",
"collection:",
"X-AREA",
"(Stoe",
"&",
"Cie,",
"2001);",
"cell",
"refinement:",
"X-",
"AREA;",
"data",
"reduction:",
"X-AREA;",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXS97",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXL97",
"(Sheldrick,",
"2008);",
"molecular",
"graphics:",
"XP",
"(Sheldrick,",
"2008);",
"software",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"SHELXL97",
"and",
"PLATON",
"(Spek,",
"2009).",
"Supplementary",
"data",
"and",
"figures",
"for",
"this",
"paper",
"are",
"available",
"from",
"the",
"IUCr",
"electronic",
"archives",
"(Reference:",
"BG2423).",
"References",
"Davidson,",
"J.",
"M.",
"&",
"French,",
"C.",
"M.",
"(1960).",
"J.",
"Chem.",
"Soc.",
"pp.",
"191–195.",
"Knizek,",
"J.",
"&",
"No¨",
"th,",
"H.",
"(2000).",
"J.",
"Organomet.",
"Chem.",
"614–615,",
"168–187.",
"Ku¨",
"ckmann,",
"T.",
"I.,",
"Bolte,",
"M.,",
"Wagner,",
"M.",
"&",
"Lerner,",
"H.-W.",
"(2007).",
"Z.",
"Anorg.",
"Allg.",
"Chem.",
"633,",
"290–297.",
"Ku¨",
"ckmann,",
"T.",
"I.,",
"Hermsen,",
"M.,",
"Bolte,",
"M.,",
"Wagner,",
"M.",
"&",
"Lerner,",
"H.-W.",
"(2005).",
"Inorg.",
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351.8,
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403.3,
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442,
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450,
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458,
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489.5,
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504.1,
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528.6,
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551.6,
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348.7,
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358.4,
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369.6,
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394.5,
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411.8,
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450.8,
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313.8,
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331.8,
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334.2,
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344.6,
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353.8,
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378.7,
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396,
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414.7,
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417.1,
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434.9,
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313.8,
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330.7,
577.5,
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339.2,
577.5,
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352.7,
577.5,
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377.6,
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412.3,
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429.2,
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491.5,
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354.6,
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418.7,
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465.2,
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313.8,
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] | 20-3246952-0 |
[
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288,
288
] | 20-3246952-9 |
[
"C24—C23—H23",
"C22—C23—H23",
"C23—C24—C25",
"C23—C24—H24",
"C25—C24—H24",
"C26—C25—C24",
"C26—C25—H25",
"C24—C25—H25",
"C25—C26—C21",
"C25—C26—H26",
"C21—C26—H26",
"B2—O2—Li1",
"B2—O2—Li2",
"Li1—O2—Li2",
"B2—O2—Li3",
"Li1—O2—Li3",
"Li2—O2—Li3",
"O2—B2—C31",
"O2—B2—C41",
"C31—B2—C41",
"C32—O21—C42",
"C32—C31—C36",
"C32—C31—B2",
"C36—C31—B2",
"C31—C32—O21",
"C31—C32—C33",
"O21—C32—C33",
"C34—C33—C32",
"C34—C33—H33",
"C32—C33—H33",
"C35—C34—C33",
"C35—C34—H34",
"C33—C34—H34",
"C36—C35—C34",
"C36—C35—H35",
"C34—C35—H35",
"C35—C36—C31",
"C35—C36—H36",
"C31—C36—H36",
"C46—C41—C42",
"C46—C41—B2",
"C42—C41—B2",
"O21—C42—C41",
"O21—C42—C43",
"C41—C42—C43",
"C44—C43—C42",
"C44—C43—H43",
"C42—C43—H43",
"C43—C44—C45",
"121.2",
"121.2",
"123.6",
"(10)",
"118.2",
"118.2",
"114.8",
"(10)",
"122.6",
"122.6",
"126.6",
"(9)",
"116.7",
"116.7",
"145.6",
"(7)",
"117.6",
"(7)",
"81.5",
"(6)",
"122.7",
"(7)",
"86.0",
"(6)",
"83.0",
"(6)",
"125.8",
"(9)",
"124.0",
"(9)",
"110.2",
"(8)",
"118.8",
"(7)",
"118.8",
"(9)",
"120.2",
"(9)",
"121.0",
"(9)",
"127.3",
"(9)",
"122.2",
"(9)",
"110.6",
"(8)",
"117.2",
"(10)",
"121.4",
"121.4",
"120.1",
"(10)",
"120.0",
"120.0",
"119.5",
"(10)",
"120.2",
"120.2",
"122.1",
"(9)",
"118.9",
"118.9",
"117.7",
"(9)",
"124.8",
"(9)",
"117.4",
"(9)",
"125.1",
"(9)",
"115.7",
"(9)",
"119.1",
"(10)",
"122.0",
"(10)",
"119.0",
"119.0",
"120.1",
"(10)",
"C201—C202—H20E",
"H20C—C202—H20E",
"H20D—C202—H20E",
"O200—C203—C204",
"O200—C203—H20F",
"C204—C203—H20F",
"O200—C203—H20G",
"C204—C203—H20G",
"H20F—C203—H20G",
"C203—C204—H20H",
"C203—C204—H20I",
"H20H—C204—H20I",
"C203—C204—H20J",
"H20H—C204—H20J",
"H20I—C204—H20J",
"C301—O300—C303",
"C301—O300—Li3",
"C303—O300—Li3",
"C302—C301—O300",
"C302—C301—H30A",
"O300—C301—H30A",
"C302—C301—H30B",
"O300—C301—H30B",
"H30A—C301—H30B",
"C301—C302—H30C",
"C301—C302—H30D",
"H30C—C302—H30D",
"C301—C302—H30E",
"H30C—C302—H30E",
"H30D—C302—H30E",
"C304—C303—O300",
"C304—C303—H30F",
"O300—C303—H30F",
"C304—C303—H30G",
"O300—C303—H30G",
"H30F—C303—H30G",
"C303—C304—H30H",
"C303—C304—H30I",
"H30H—C304—H30I",
"C303—C304—H30J",
"H30H—C304—H30J",
"H30I—C304—H30J",
"C403—O400—C401",
"C403—O400—Li4",
"C401—O400—Li4",
"O400—C401—C402",
"O400—C401—H40A",
"C402—C401—H40A",
"O400—C401—H40B",
"supplementary",
"materials",
"109.5",
"109.5",
"109.5",
"108.5",
"(9)",
"110.0",
"110.0",
"110.0",
"110.0",
"108.4",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"108.9",
"(8)",
"126.8",
"(8)",
"121.4",
"(7)",
"109.1",
"(10)",
"109.9",
"109.9",
"109.9",
"109.9",
"108.3",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"116.5",
"(9)",
"108.2",
"108.2",
"108.2",
"108.2",
"107.3",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"109.5",
"112.1",
"(7)",
"121.4",
"(7)",
"124.1",
"(7)",
"112.7",
"(8)",
"109.1",
"109.1",
"109.1",
"sup-13"
] | [
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61.2,
74.2,
124.7,
83.2
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61.2,
87.4,
124.7,
96.4
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61.2,
100.6,
124.2,
109.6
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61.2,
113.8,
124.7,
122.8
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61.2,
127,
124.7,
136
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61.2,
140.2,
124.2,
149.2
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61.2,
153.4,
124.7,
162.4
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61.2,
166.6,
124.7,
175.6
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61.2,
179.8,
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188.8
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61.2,
193,
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202
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61.2,
206.2,
124.7,
215.2
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[
61.2,
219.4,
113.2,
228.4
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61.2,
232.6,
113.2,
241.6
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61.2,
245.8,
115.2,
254.8
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61.2,
259,
113.2,
268
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[
61.2,
272.2,
115.2,
281.2
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61.2,
285.4,
115.2,
294.4
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[
61.2,
298.6,
115.7,
307.6
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61.2,
311.8,
115.7,
320.8
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61.2,
325,
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334
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61.2,
338.2,
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347.2
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61.2,
351.4,
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360.4
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
430.6,
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61.2,
443.8,
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452.8
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61.2,
457,
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466
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61.2,
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61.2,
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492.4
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61.2,
496.6,
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61.2,
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61.2,
523,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
655,
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61.2,
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61.2,
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61.2,
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208.1,
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96.4
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208.1,
100.6,
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230.6,
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245.6,
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208.1,
113.8,
228,
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[
208.1,
127,
228,
136
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[
208.1,
140.2,
228,
149.2
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[
230.3,
140.2,
245.3,
149.2
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[
208.1,
153.4,
228.4,
162.4
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[
208.1,
166.6,
228.4,
175.6
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[
208.1,
179.8,
228.4,
188.8
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230.6,
179.8,
241.1,
188.8
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208.1,
193,
228,
202
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208.1,
206.2,
228,
215.2
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208.1,
219.4,
228.4,
228.4
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230.6,
219.4,
241.1,
228.4
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208.1,
232.6,
228,
241.6
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230.3,
232.6,
240.8,
241.6
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[
208.1,
245.8,
223.9,
254.8
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[
226.1,
245.8,
236.6,
254.8
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[
208.1,
259,
228.4,
268
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[
230.6,
259,
241.1,
268
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208.1,
272.2,
223.9,
281.2
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[
226.1,
272.2,
236.6,
281.2
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208.1,
285.4,
223.9,
294.4
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[
226.1,
285.4,
236.6,
294.4
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208.1,
298.6,
228.4,
307.6
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[
230.6,
298.6,
241.1,
307.6
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208.1,
311.8,
228.4,
320.8
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230.6,
311.8,
241.1,
320.8
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208.1,
325,
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334
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230.3,
325,
240.8,
334
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208.1,
338.2,
228,
347.2
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230.3,
338.2,
240.8,
347.2
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208.1,
351.4,
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360.4
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230.3,
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208.1,
364.6,
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230.6,
364.6,
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208.1,
377.8,
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386.8
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230.6,
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208.1,
391,
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400
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230.6,
391,
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400
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208.1,
404.2,
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413.2
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230.6,
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208.1,
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426.4
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230.3,
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208.1,
430.6,
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439.6
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230.3,
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439.6
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208.1,
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208.1,
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230.6,
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208.1,
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230.3,
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208.1,
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230.6,
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208.1,
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208.1,
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208.1,
589,
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598
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230.3,
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598
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208.1,
602.2,
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230.6,
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611.2
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208.1,
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230.3,
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624.4
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208.1,
628.6,
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230.6,
628.6,
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208.1,
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230.3,
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208.1,
655,
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230.3,
655,
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208.1,
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230.6,
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208.1,
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208.1,
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208.1,
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716.8
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230.6,
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306,
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306,
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306,
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306,
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383,
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306,
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306,
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306,
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306,
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385,
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306,
179.8,
386,
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306,
193,
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202
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306,
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381.5,
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306,
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306,
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382,
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306,
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254.8
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306,
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268
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306,
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306,
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306,
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306,
311.8,
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306,
325,
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334
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306,
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306,
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306,
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306,
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387,
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306,
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306,
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306,
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306,
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306,
443.8,
386,
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[
306,
457,
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466
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[
306,
470.2,
383,
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306,
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492.4
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306,
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306,
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306,
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532
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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650.8
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306,
655,
376,
664
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306,
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677.2
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306,
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690.4
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[
306,
694.6,
385,
703.6
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[
306,
707.8,
385,
716.8
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[
378.5,
37.4,
481.3,
53.4
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[
485.7,
37.4,
549.7,
53.4
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[
453,
74.2,
473.2,
83.2
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[
453,
87.4,
473.2,
96.4
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[
453,
100.6,
473.2,
109.6
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453,
113.8,
473.2,
122.8
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[
475.5,
113.8,
486,
122.8
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453,
127,
472.9,
136
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453,
140.2,
472.9,
149.2
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453,
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472.9,
162.4
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453,
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453,
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453,
193,
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202
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453,
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215.2
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453,
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228.4
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453,
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241.6
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453,
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254.8
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453,
259,
473.2,
268
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453,
272.2,
473.2,
281.2
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[
475.5,
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486,
281.2
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453,
285.4,
473.2,
294.4
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[
475.5,
285.4,
486,
294.4
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[
453,
298.6,
473.2,
307.6
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[
475.5,
298.6,
486,
307.6
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[
453,
311.8,
473.2,
320.8
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[
475.5,
311.8,
490.5,
320.8
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[
453,
325,
473.2,
334
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[
453,
338.2,
473.2,
347.2
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[
453,
351.4,
473.2,
360.4
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453,
364.6,
473.2,
373.6
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453,
377.8,
473.2,
386.8
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453,
391,
473.2,
400
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453,
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473.2,
413.2
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453,
417.4,
473.2,
426.4
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453,
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473.2,
439.6
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453,
443.8,
473.2,
452.8
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453,
457,
473.2,
466
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453,
470.2,
472.9,
479.2
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475.1,
470.2,
485.6,
479.2
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[
453,
483.4,
473.2,
492.4
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453,
496.6,
473.2,
505.6
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[
453,
509.8,
473.2,
518.8
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[
453,
523,
473.2,
532
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[
453,
536.2,
473.2,
545.2
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[
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[
"O100—Li1—Li2—Li3",
"O4—Li1—Li2—Li3",
"Li4—Li1—Li2—Li3",
"O1—Li2—Li3—O3",
"O2—Li2—Li3—O3",
"O200—Li2—Li3—O3",
"Li1—Li2—Li3—O3",
"Li4—Li2—Li3—O3",
"O1—Li2—Li3—O300",
"O3—Li2—Li3—O300",
"O2—Li2—Li3—O300",
"O200—Li2—Li3—O300",
"Li1—Li2—Li3—O300",
"Li4—Li2—Li3—O300",
"O1—Li2—Li3—O2",
"O3—Li2—Li3—O2",
"O200—Li2—Li3—O2",
"Li1—Li2—Li3—O2",
"Li4—Li2—Li3—O2",
"O1—Li2—Li3—O4",
"O3—Li2—Li3—O4",
"O2—Li2—Li3—O4",
"O200—Li2—Li3—O4",
"Li1—Li2—Li3—O4",
"Li4—Li2—Li3—O4",
"O1—Li2—Li3—Li4",
"O3—Li2—Li3—Li4",
"O2—Li2—Li3—Li4",
"O200—Li2—Li3—Li4",
"Li1—Li2—Li3—Li4",
"O1—Li2—Li3—Li1",
"O3—Li2—Li3—Li1",
"O2—Li2—Li3—Li1",
"O200—Li2—Li3—Li1",
"Li4—Li2—Li3—Li1",
"O2—Li1—Li3—O3",
"O1—Li1—Li3—O3",
"O100—Li1—Li3—O3",
"O4—Li1—Li3—O3",
"Li2—Li1—Li3—O3",
"Li4—Li1—Li3—O3",
"O2—Li1—Li3—O300",
"O1—Li1—Li3—O300",
"O100—Li1—Li3—O300",
"O4—Li1—Li3—O300",
"Li2—Li1—Li3—O300",
"Li4—Li1—Li3—O300",
"O1—Li1—Li3—O2",
"O100—Li1—Li3—O2",
"156.4",
"(12)",
"−35.9",
"(5)",
"−69.9",
"(5)",
"94.0",
"(7)",
"−171.5",
"(8)",
"−88.9",
"(13)",
"131.3",
"(7)",
"61.0",
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"−168.0",
"(16)",
"98.0",
"(19)",
"−73.5",
"(17)",
"9(3)",
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"(18)",
"159.0",
"(19)",
"−94.5",
"(7)",
"171.5",
"(8)",
"82.6",
"(13)",
"−57.2",
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"−127.4",
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"−1.9",
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"92.6",
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"175.2",
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"35.4",
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"−34.8",
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"32.9",
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"70.2",
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"146.8",
"(10)",
"−141.1",
"(11)",
"97.9",
"(7)",
"−88.6",
"(16)",
"Li3—O2—B2—C41",
"O2—B2—C31—C32",
"C41—B2—C31—C32",
"O2—B2—C31—C36",
"C41—B2—C31—C36",
"C36—C31—C32—O21",
"B2—C31—C32—O21",
"C36—C31—C32—C33",
"B2—C31—C32—C33",
"C42—O21—C32—C31",
"C42—O21—C32—C33",
"C31—C32—C33—C34",
"O21—C32—C33—C34",
"C32—C33—C34—C35",
"C33—C34—C35—C36",
"C34—C35—C36—C31",
"C32—C31—C36—C35",
"B2—C31—C36—C35",
"O2—B2—C41—C46",
"C31—B2—C41—C46",
"O2—B2—C41—C42",
"C31—B2—C41—C42",
"C32—O21—C42—C41",
"C32—O21—C42—C43",
"C46—C41—C42—O21",
"B2—C41—C42—O21",
"C46—C41—C42—C43",
"B2—C41—C42—C43",
"O21—C42—C43—C44",
"C41—C42—C43—C44",
"C42—C43—C44—C45",
"C43—C44—C45—C46",
"C42—C41—C46—C45",
"B2—C41—C46—C45",
"C44—C45—C46—C41",
"O300—Li3—O3—B3",
"O2—Li3—O3—B3",
"O4—Li3—O3—B3",
"Li2—Li3—O3—B3",
"Li4—Li3—O3—B3",
"Li1—Li3—O3—B3",
"O300—Li3—O3—Li2",
"O2—Li3—O3—Li2",
"O4—Li3—O3—Li2",
"Li4—Li3—O3—Li2",
"Li1—Li3—O3—Li2",
"O300—Li3—O3—Li4",
"O2—Li3—O3—Li4",
"O4—Li3—O3—Li4",
"supplementary",
"materials",
"−126.5",
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"171.5",
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"−8.8",
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"−7.0",
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"39.2",
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"135.6",
"(10)",
"−89.2",
"(7)",
"4.8",
"(6)",
"sup-15"
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61.2,
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145.6,
83.2
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61.2,
87.4,
136.6,
96.4
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61.2,
100.6,
138.1,
109.6
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113.8,
135.2,
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145.6,
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311.8,
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61.2,
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61.2,
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61.2,
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61.2,
404.2,
136.6,
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61.2,
417.4,
136.6,
426.4
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61.2,
430.6,
136.6,
439.6
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61.2,
443.8,
145.6,
452.8
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61.2,
457,
138.1,
466
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61.2,
470.2,
136.6,
479.2
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61.2,
483.4,
136.6,
492.4
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61.2,
496.6,
136.6,
505.6
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61.2,
509.8,
145.6,
518.8
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61.2,
523,
138.1,
532
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61.2,
536.2,
135.2,
545.2
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61.2,
549.4,
135.2,
558.4
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61.2,
562.6,
144.2,
571.6
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61.2,
575.8,
135.2,
584.8
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61.2,
589,
136.6,
598
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61.2,
602.2,
136.6,
611.2
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61.2,
615.4,
144.2,
624.4
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61.2,
628.6,
144.2,
637.6
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61.2,
641.8,
153.2,
650.8
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61.2,
655,
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664
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61.2,
668.2,
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677.2
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61.2,
681.4,
145.6,
690.4
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61.2,
694.6,
135.2,
703.6
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61.2,
707.8,
144.2,
716.8
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208.1,
74.2,
228.4,
83.2
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230.6,
74.2,
245.6,
83.2
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208.1,
87.4,
228.9,
96.4
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231.2,
87.4,
241.7,
96.4
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208.1,
100.6,
228.9,
109.6
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231.2,
100.6,
241.7,
109.6
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208.1,
113.8,
223.9,
122.8
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226.1,
113.8,
236.6,
122.8
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208.1,
127,
233.4,
136
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235.7,
127,
246.2,
136
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208.1,
140.2,
228.9,
149.2
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231.2,
140.2,
246.2,
149.2
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208.1,
153.4,
228.4,
162.4
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230.6,
153.4,
241.1,
162.4
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208.1,
166.6,
223.9,
175.6
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166.6,
236.6,
175.6
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179.8,
233.4,
188.8
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179.8,
250.7,
188.8
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193,
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202
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226.1,
193,
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202
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208.1,
206.2,
228.9,
215.2
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246.2,
215.2
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219.4,
223.1,
228.4
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232.6,
233.4,
241.6
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235.7,
232.6,
250.7,
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[
"supplementary",
"materials",
"Acta",
"Cryst.",
"(2011).",
"E67,",
"m1525",
"[",
"doi:10.1107/S1600536811041201",
"]",
"Tetrakis(",
"3-9-oxa-10-boraanthracen-10-olato)tetrakis[(diethyl",
"ether)lithium]",
"D.",
"Franz,",
"H.-W.",
"Lerner,",
"D.",
"Büttner",
"and",
"M.",
"Bolte",
"Comment",
"In",
"this",
"study,",
"the",
"accordance",
"of",
"the",
"structural",
"characteristics",
"between",
"the",
"alkali",
"metal",
"salts",
"of",
"borinic",
"acids,",
"M+[EBR2]-",
"(E",
"=",
"O),",
"and",
"the",
"related",
"silyl",
"chalcogenolates",
"M+[ESiR3]-",
"(E",
"=",
"O,",
"S,",
"Se,",
"Te)",
"is",
"taken",
"into",
"account.",
"It",
"has",
"been",
"shown",
"that",
"chal-",
"cogenolate",
"ligands",
"of",
"the",
"type",
"[ESiR3]-",
"(E",
"=",
"O,",
"S,",
"Se,",
"Te)",
"were",
"used",
"to",
"stabilize",
"transition",
"metal",
"centers",
"(Wolczanski,",
"2009;",
"Kückmann",
"et",
"al.,",
"2005,",
"2008,",
"and",
"2010).",
"These",
"ligands",
"have",
"also",
"been",
"applied",
"in",
"the",
"field",
"of",
"macromolecular",
"chemistry.",
"Normally,",
"transition",
"metal",
"complexes",
"possess",
"6",
"e-",
"chalcogenolate",
"ligands",
"in",
"a",
"µ3",
"binding",
"mode.",
"Recently,",
"however,",
"we",
"have",
"shown",
"that",
"the",
"anion",
"of",
"the",
"mixed",
"valence",
"Mn(I/II)",
"complex",
"[Na(thf)6][(OC)3Mn(µ-SSitBu3)3MnSSitBu3]",
"contains",
"a",
"ter-",
"minal",
"thiolate",
"ligand",
"with",
"a",
"linear",
"Mn—S—Si",
"unit",
"(Kückmann",
"et",
"al.,",
"2008).",
"The",
"prerequisite",
"for",
"electronic",
"communication",
"between",
"the",
"metal",
"center",
"and",
"the",
"ligand",
"is",
"thus",
"fulfilled.",
"By",
"an",
"attempt",
"to",
"synthesize",
"compound",
"III",
"(Fig.",
"1)",
"we",
"obtained",
"as",
"a",
"by-product",
"single",
"crystals",
"of",
"the",
"title",
"compound",
"(IV).",
"The",
"starting",
"materials",
"I",
"and",
"II",
"were",
"synthesized",
"by",
"modification",
"of",
"the",
"procedures",
"reported",
"in",
"the",
"literature",
"(Mikoshiba",
"et",
"al.,",
"2003;",
"Davidson",
"&",
"French,",
"1960;",
"Zuideveld",
"et",
"al.,",
"2002).",
"IV",
"displays",
"a",
"heterocubane",
"structure",
"in",
"the",
"solid",
"state.",
"Related",
"structural",
"motifs",
"are",
"found",
"in",
"the",
"silyl",
"chalcogenolates",
"(Na[OSitBu3])4,",
"(Na[OSiPhtBu2])4,",
"and",
"([Na(thf)][OSiMePh2])4",
"(Lerner",
"et",
"al.",
"2002;",
"Kückmann",
"et",
"al.,",
"2007).",
"In",
"conclusion,",
"the",
"solid-state",
"structure",
"of",
"IV",
"provides",
"further",
"evidence",
"for",
"the",
"diagonal",
"relationship",
"between",
"B",
"and",
"Si.",
"The",
"title",
"compound",
"(Fig.",
"2)",
"features",
"a",
"Li4O4",
"cube.",
"Each",
"Li",
"atom",
"in",
"the",
"cube",
"is",
"additionally",
"coordinated",
"by",
"a",
"diethyl",
"ether",
"molecule",
"and",
"each",
"O",
"atom",
"in",
"the",
"cube",
"carries",
"a",
"9-oxa-10-bora-anthryl",
"residue.",
"Experimental",
"All",
"transformations",
"were",
"carried",
"out",
"under",
"an",
"atmosphere",
"of",
"dry",
"nitrogen",
"using",
"standard",
"Schlenk",
"techniques",
"and",
"carefully",
"dried",
"solvents.",
"The",
"11B",
"NMR",
"spectrum",
"was",
"recorded",
"on",
"a",
"Bruker",
"Avance",
"300.",
"The",
"borinic",
"acid",
"II",
"(1.18",
"g,",
"6.0",
"mmol)",
"was",
"dissolved",
"in",
"Et2O",
"(40",
"ml)",
"and",
"cooled",
"to",
"0",
"°C.",
"Under",
"vigorous",
"stirring",
"a",
"solution",
"of",
"Li[AlH4]",
"(9",
"mmol)",
"in",
"Et2O",
"(19",
"mL)",
"was",
"added",
"dropwise",
"over",
"a",
"period",
"of",
"30",
"min",
"(beforehand,",
"few",
"small",
"crystallites",
"of",
"2,2'-biquinoline",
"had",
"been",
"added",
"to",
"the",
"ethereal",
"Li[AlH4]",
"solution",
"as",
"a",
"color",
"indicator",
"for",
"the",
"consumption",
"of",
"Li[AlH4]).",
"The",
"mixture",
"was",
"allowed",
"to",
"warm",
"to",
"room",
"temperature",
"over",
"night",
"yielding",
"a",
"pale",
"yellow",
"suspension.",
"In",
"the",
"11B",
"NMR",
"spectrum",
"(in",
"C6D6/THF",
"(1:1),",
"referenced",
"to",
"external",
"BF3.Et2O)",
"a",
"triplet",
"was",
"observed",
"at",
"-24.0",
"ppm",
"(1JBH",
"=",
"78",
"Hz)",
"which",
"indicated",
"conversion",
"into",
"the",
"putative",
"9,9-dihydrido-9-oxa-10-borataanthracene",
"(III)",
"(cf.",
"lithium",
"9,9-dihydrido-9-boratafluorene:",
"δ(11B)",
"=",
"-22.3",
"(1J-H",
"=",
"77",
"Hz)",
"in",
"CDCl3)",
"(Knizek",
"&",
"Nöth,",
"2000).",
"The",
"solid",
"was",
"removed",
"by",
"filtration.",
"The",
"clear",
"solution",
"was",
"subject",
"to",
"a",
"crystallization",
"experiment",
"implementing",
"gas",
"phase",
"diffusion",
"exchange",
"of",
"solvent",
"with",
"a",
"reservoir",
"containing",
"a",
"mixture",
"of",
"hexane/pentane",
"(15",
"ml/15",
"ml).",
"After",
"three",
"weeks",
"a",
"few",
"cubic",
"crystals",
"of",
"the",
"title",
"compound",
"(IV)",
"were",
"obtained.",
"sup-1"
] | [
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378.5,
37.4,
481.3,
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485.7,
37.4,
549.7,
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84.5,
78.3,
94.5
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80.8,
84.5,
104.9,
94.5
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107.4,
84.5,
136.2,
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138.7,
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157.3,
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159.8,
84.5,
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197.6,
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342.3,
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443.4,
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110,
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239.5,
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261.2,
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275.2,
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278.1,
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171.6,
102.8,
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70.5,
198.5,
85,
208.5
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87.2,
198.5,
110.7,
208.5
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112.9,
198.5,
125.1,
208.5
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127.3,
198.5,
172.2,
208.5
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174.5,
198.5,
182.8,
208.5
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185,
198.5,
197.2,
208.5
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199.4,
198.5,
237.1,
208.5
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239.4,
198.5,
296.5,
208.5
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298.7,
198.5,
332,
208.5
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334.2,
198.5,
346.4,
208.5
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348.6,
198.5,
370.8,
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373,
198.5,
395.1,
208.5
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397.4,
198.5,
415.1,
208.5
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417.3,
198.5,
425.6,
208.5
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427.9,
198.5,
456.2,
208.5
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458.4,
198.5,
481.4,
208.5
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483.6,
195.3,
530.2,
209.9
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532.4,
198.5,
541.9,
208.5
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544.1,
198.5,
549.7,
208.5
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60,
218.3,
73,
228.3
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75.7,
218.3,
90.1,
228.3
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92.8,
218.3,
105,
228.3
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[
107.6,
218.3,
134.8,
228.3
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137.5,
218.3,
154.7,
228.3
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[
157.3,
218.3,
221.1,
228.3
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223.7,
215.1,
272,
229.7
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274.7,
218.3,
284.1,
228.3
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286.8,
218.3,
292.4,
228.3
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295,
218.3,
304.8,
228.3
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307.4,
218.3,
315.5,
228.3
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318.1,
218.3,
330.6,
228.3
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333.3,
218.3,
346.4,
228.3
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349.1,
218.3,
355.8,
228.3
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358.4,
218.3,
380,
228.3
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382.7,
218.3,
398.2,
228.3
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400.9,
218.3,
434.4,
228.3
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437.1,
218.3,
443.2,
228.3
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445.9,
218.3,
459.2,
228.3
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461.8,
218.3,
480.7,
228.3
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[
483.3,
218.3,
509.5,
228.3
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[
512.1,
218.3,
527.1,
228.3
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[
529.7,
218.3,
549.7,
228.3
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[
60,
238.1,
103.3,
248.1
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[
105.5,
238.1,
134.4,
248.1
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[
136.6,
238.1,
144.9,
248.1
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[
147.2,
238.1,
159.4,
248.1
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[
161.6,
238.1,
178.8,
248.1
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[
181,
234.9,
215.7,
249.6
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[
218,
238.1,
227.4,
248.1
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[
229.6,
238.1,
235.3,
248.1
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[
237.5,
238.1,
247.2,
248.1
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[
249.5,
238.1,
257.5,
248.1
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[
259.8,
238.1,
272.3,
248.1
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[
274.5,
238.1,
287.7,
248.1
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[
289.9,
238.1,
309.3,
248.1
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[
311.6,
238.1,
329.9,
248.1
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[
332.1,
238.1,
339.9,
248.1
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[
342.1,
238.1,
375.4,
248.1
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[
377.6,
238.1,
415.4,
248.1
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[
417.6,
238.1,
439.8,
248.1
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[
442,
238.1,
470.3,
248.1
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[
472.5,
238.1,
524.7,
248.1
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[
526.9,
238.1,
549.7,
248.1
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[
60,
254.6,
103.8,
264.6
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[
106.7,
254.6,
113.9,
264.6
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[
116.8,
254.6,
129.6,
264.6
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[
132.5,
254.6,
155,
264.6
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[
157.9,
254.6,
180.4,
264.6
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[
183.2,
254.6,
197.7,
264.6
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[
200.6,
254.6,
226.4,
264.6
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[
229.3,
254.6,
253.1,
264.6
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[
256,
254.6,
284.9,
264.6
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[
287.8,
254.6,
306.6,
264.6
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[
309.5,
254.6,
325.6,
264.6
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[
328.5,
254.6,
347.3,
264.6
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[
350.2,
254.6,
379.6,
264.6
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[
382.5,
254.6,
390.3,
264.6
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[
393.2,
254.6,
405.4,
264.6
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[
408.3,
254.6,
426.6,
264.6
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[
429.4,
254.6,
437.8,
264.6
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[
440.7,
254.6,
505.6,
264.6
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[
508.4,
254.6,
549.7,
264.6
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[
60,
272.9,
100.2,
282.9
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[
102.2,
272.9,
139.9,
282.9
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[
141.9,
272.9,
164.1,
282.9
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[
166.1,
272.9,
208.8,
282.9
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[
210.8,
272.9,
240.8,
282.9
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[
242.8,
272.9,
247.8,
282.9
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[
249.8,
269.7,
257.1,
282.9
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[
259.1,
272.9,
319,
282.9
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[
321,
272.9,
349.8,
282.9
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351.8,
272.9,
359.6,
282.9
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[
361.6,
272.9,
366.1,
282.9
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[
368.1,
272.9,
378,
284.4
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[
380,
272.9,
410.6,
282.9
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[
412.6,
272.9,
437.3,
282.9
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[
439.3,
272.9,
476.6,
282.9
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[
478.7,
272.9,
515.2,
282.9
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[
517.2,
272.9,
528.8,
282.9
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[
530.8,
272.9,
549.7,
282.9
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[
60,
289.4,
86.1,
299.4
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[
88.8,
289.4,
103.7,
299.4
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[
106.4,
289.4,
118.6,
299.4
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[
121.3,
289.4,
143.5,
299.4
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[
146.1,
289.4,
154.5,
299.4
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[
157.1,
289.4,
169.3,
299.4
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[
172,
289.4,
197,
299.4
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[
199.6,
289.4,
230.1,
299.4
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[
232.8,
289.4,
266.1,
299.4
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[
268.8,
289.4,
303.2,
299.4
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[
305.8,
289.4,
490.1,
300.9
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492.8,
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67,
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304,
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494,
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116,
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169,
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194,
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60,
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162.5,
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294,
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490,
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60,
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100.7,
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111.5,
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542.3
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134.7,
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151,
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167.9,
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185.3,
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214.9,
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225.6,
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233.6,
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249.7,
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315.7,
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347.5,
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401.4,
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493,
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60,
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78.3,
547.3,
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105,
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144.4,
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164.9,
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172.1,
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200.4,
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211.6,
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224.3,
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242.7,
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296.2,
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314,
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395.5,
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461.5,
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478.7,
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500.3,
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526.9,
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537.5,
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60,
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91.6,
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95,
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135.3,
562.3,
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171,
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179.3,
572.3
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182.7,
562.3,
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572.3
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190.6,
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214.5,
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284.1,
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339.2,
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350.9,
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397.1,
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416.1,
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469.5,
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504.6,
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515.8,
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541.9,
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60,
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592.1
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83.5,
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592.1
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133.7,
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153.9,
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176.9,
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212.1,
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218.9,
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238,
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592.1
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316.5,
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327.3,
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341.9,
578.9,
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359,
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384.3,
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423.3,
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436.9,
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483.2,
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507.6,
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60,
601.9,
67.8,
611.9
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71.1,
601.9,
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106.6,
598.6,
148.6,
613.4
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152,
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159.7,
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186.9,
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205.7,
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245.1,
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300.9,
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327.7,
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[
"O1—Li2—O3",
"O1—Li2—O2",
"O3—Li2—O2",
"O1—Li2—O200",
"O3—Li2—O200",
"O2—Li2—O200",
"O1—Li2—Li1",
"O3—Li2—Li1",
"O2—Li2—Li1",
"O200—Li2—Li1",
"O1—Li2—Li4",
"O3—Li2—Li4",
"O2—Li2—Li4",
"O200—Li2—Li4",
"Li1—Li2—Li4",
"O1—Li2—Li3",
"O3—Li2—Li3",
"O2—Li2—Li3",
"O200—Li2—Li3",
"Li1—Li2—Li3",
"Li4—Li2—Li3",
"O3—Li3—O300",
"O3—Li3—O2",
"O300—Li3—O2",
"O3—Li3—O4",
"O300—Li3—O4",
"O2—Li3—O4",
"O3—Li3—Li2",
"O300—Li3—Li2",
"O2—Li3—Li2",
"O4—Li3—Li2",
"O3—Li3—Li4",
"O300—Li3—Li4",
"O2—Li3—Li4",
"O4—Li3—Li4",
"Li2—Li3—Li4",
"O3—Li3—Li1",
"O300—Li3—Li1",
"O2—Li3—Li1",
"O4—Li3—Li1",
"Li2—Li3—Li1",
"Li4—Li3—Li1",
"O4—Li4—O1",
"O4—Li4—O3",
"O1—Li4—O3",
"O4—Li4—O400",
"O1—Li4—O400",
"O3—Li4—O400",
"O4—Li4—Li1",
"97.3",
"(6)",
"97.6",
"(7)",
"94.9",
"(6)",
"122.8",
"(7)",
"121.8",
"(8)",
"116.5",
"(7)",
"49.8",
"(5)",
"95.6",
"(6)",
"48.0",
"(5)",
"142.2",
"(8)",
"48.0",
"(5)",
"49.8",
"(4)",
"94.2",
"(6)",
"149.2",
"(7)",
"60.6",
"(6)",
"96.5",
"(6)",
"46.3",
"(4)",
"48.9",
"(5)",
"140.7",
"(7)",
"62.0",
"(6)",
"60.4",
"(5)",
"129.4",
"(9)",
"95.8",
"(6)",
"118.8",
"(7)",
"95.7",
"(6)",
"116.1",
"(7)",
"93.3",
"(7)",
"48.1",
"(5)",
"151.0",
"(7)",
"48.1",
"(5)",
"92.0",
"(6)",
"49.6",
"(5)",
"146.3",
"(7)",
"93.1",
"(7)",
"46.3",
"(4)",
"59.8",
"(5)",
"92.8",
"(6)",
"137.8",
"(8)",
"45.5",
"(5)",
"48.4",
"(5)",
"57.1",
"(5)",
"58.8",
"(6)",
"97.6",
"(8)",
"95.1",
"(6)",
"94.1",
"(7)",
"126.3",
"(8)",
"122.0",
"(6)",
"114.4",
"(8)",
"49.8",
"(5)",
"C61—C62—O31",
"C62—C63—C64",
"C62—C63—H63",
"C64—C63—H63",
"C63—C64—C65",
"C63—C64—H64",
"C65—C64—H64",
"C66—C65—C64",
"C66—C65—H65",
"C64—C65—H65",
"C65—C66—C61",
"C65—C66—H66",
"C61—C66—H66",
"B4—O4—Li4",
"B4—O4—Li1",
"Li4—O4—Li1",
"B4—O4—Li3",
"Li4—O4—Li3",
"Li1—O4—Li3",
"O4—B4—C71",
"O4—B4—C81",
"C71—B4—C81",
"C72—O41—C82",
"C72—C71—C76",
"C72—C71—B4",
"C76—C71—B4",
"O41—C72—C71",
"O41—C72—C73",
"C71—C72—C73",
"C74—C73—C72",
"C74—C73—H73",
"C72—C73—H73",
"C75—C74—C73",
"C75—C74—H74",
"C73—C74—H74",
"C74—C75—C76",
"C74—C75—H75",
"C76—C75—H75",
"C75—C76—C71",
"C75—C76—H76",
"C71—C76—H76",
"C86—C81—C82",
"C86—C81—B4",
"C82—C81—B4",
"C83—C82—O41",
"C83—C82—C81",
"O41—C82—C81",
"C82—C83—C84",
"C82—C83—H83",
"supplementary",
"materials",
"121.9",
"(9)",
"120.2",
"(10)",
"119.9",
"119.9",
"118.7",
"(10)",
"120.6",
"120.6",
"121.2",
"(10)",
"119.4",
"119.4",
"121.7",
"(9)",
"119.1",
"119.1",
"144.8",
"(8)",
"121.4",
"(7)",
"83.0",
"(6)",
"121.1",
"(7)",
"84.2",
"(6)",
"82.7",
"(7)",
"124.5",
"(8)",
"121.9",
"(9)",
"113.5",
"(8)",
"121.2",
"(8)",
"117.3",
"(9)",
"117.4",
"(9)",
"125.2",
"(8)",
"125.9",
"(9)",
"114.3",
"(11)",
"119.8",
"(12)",
"117.5",
"(12)",
"121.3",
"121.3",
"122.6",
"(11)",
"118.7",
"118.7",
"121.3",
"(13)",
"119.3",
"119.3",
"121.4",
"(11)",
"119.3",
"119.3",
"113.9",
"(10)",
"126.5",
"(9)",
"119.6",
"(10)",
"115.3",
"(11)",
"123.7",
"(13)",
"120.9",
"(10)",
"118.7",
"(12)",
"120.7",
"sup-11"
] | [
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61.2,
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226.1,
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226.1,
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230.6,
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230.6,
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208.1,
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228,
149.2
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230.3,
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240.8,
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208.1,
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226.1,
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208.1,
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226.1,
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208.1,
179.8,
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226.1,
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208.1,
193,
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202
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230.6,
193,
241.1,
202
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208.1,
206.2,
223.9,
215.2
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226.1,
206.2,
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208.1,
219.4,
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226.1,
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208.1,
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226.1,
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230.6,
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208.1,
259,
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226.1,
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226.1,
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226.1,
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208.1,
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226.1,
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208.1,
311.8,
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230.6,
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208.1,
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226.1,
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226.1,
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230.6,
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226.1,
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208.1,
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230.3,
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226.1,
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230.3,
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226.1,
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208.1,
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226.1,
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208.1,
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230.6,
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208.1,
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466
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226.1,
457,
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466
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208.1,
470.2,
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226.1,
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226.1,
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230.6,
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230.6,
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230.3,
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226.1,
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306,
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306,
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306,
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306,
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122.8
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306,
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369,
136
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306,
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149.2
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[
306,
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369.5,
162.4
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306,
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369,
175.6
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306,
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306,
193,
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306,
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215.2
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306,
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306,
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306,
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306,
259,
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306,
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360,
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306,
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306,
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306,
311.8,
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320.8
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306,
325,
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306,
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347.2
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306,
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306,
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306,
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386.8
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306,
391,
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306,
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306,
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306,
430.6,
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439.6
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306,
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452.8
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306,
457,
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466
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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306,
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677.2
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306,
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306,
694.6,
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703.6
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306,
707.8,
369.5,
716.8
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378.5,
37.4,
481.3,
53.4
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[
485.7,
37.4,
549.7,
53.4
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453,
74.2,
473.2,
83.2
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475.5,
74.2,
486,
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453,
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475.5,
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453,
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453,
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453,
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475.1,
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453,
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453,
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453,
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475.5,
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453,
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453,
193,
472.9,
202
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453,
206.2,
473.2,
215.2
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475.5,
206.2,
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[
"supplementary",
"materials",
"Refinement",
"Figures",
"Due",
"to",
"the",
"absence",
"of",
"anomalous",
"scatterers,",
"the",
"absolute",
"structure",
"could",
"not",
"be",
"determined",
"and",
"6701",
"Friedel",
"pairs",
"were",
"merged.",
"All",
"H",
"atoms",
"were",
"geometrically",
"positioned",
"and",
"refined",
"using",
"a",
"riding",
"model",
"with",
"fixed",
"individual",
"displacement",
"parameters",
"[U(H)",
"=",
"1.2",
"Ueq(C)",
"or",
"U(H)",
"=",
"1.5",
"Ueq(Cmethyl)]",
"using",
"a",
"riding",
"model",
"with",
"C—H",
"ranging",
"from",
"0.95",
"Å",
"to",
"0.99",
"Å.",
"The",
"C—C",
"distances",
"in",
"the",
"ether",
"molecules",
"were",
"restrained",
"to",
"be",
"equal",
"within",
"an",
"effective",
"e.s.d.",
"of",
"0.01",
"Å.",
"The",
"crystal",
"was",
"a",
"non-merohedral",
"twin",
"emulating",
"apparent",
"tetragonal",
"symmetry.",
"The",
"b",
"and",
"c",
"axis",
"are",
"of",
"very",
"similar",
"lengths.",
"The",
"twin",
"law",
"is",
"(-1",
"0",
"0",
"/",
"0",
"0",
"1",
"/",
"0",
"1",
"0)",
"and",
"the",
"contribution",
"of",
"the",
"major",
"twin",
"component",
"refined",
"to",
"0.553",
"(3).",
"Fig.",
"1.",
"Synthesis",
"of",
"the",
"title",
"compound.",
"Fig.",
"2.",
"Perspective",
"view",
"of",
"the",
"title",
"compound",
"with",
"displacement",
"ellipsoids",
"drawn",
"at",
"the",
"30%",
"probability",
"level.",
"H",
"atoms",
"omitted",
"for",
"clarity.",
"Tetrakis(µ3-9-oxa-10-boraanthracen-10-olato)tetrakis[(diethyl",
"ether)lithium]",
"Crystal",
"data",
"[Li4O4(C12H8BO)4(C4H10O)4]",
"Mr",
"=",
"1104.22",
"Orthorhombic,",
"Pna21",
"Hall",
"symbol:",
"P",
"2c",
"-2n",
"a",
"=",
"21.4805",
"(8)",
"Å",
"b",
"=",
"17.6053",
"(10)",
"Å",
"c",
"=",
"17.5723",
"(8)",
"Å",
"V",
"=",
"6645.3",
"(5)",
"Å3",
"Z",
"=",
"4",
"Data",
"collection",
"Stoe",
"IPDS",
"II",
"two-circle",
"diffractometer",
"Radiation",
"source:",
"fine-focus",
"sealed",
"tube",
"graphite",
"sup-2",
"F(000)",
"=",
"2336",
"Dx",
"=",
"1.104",
"Mg",
"m−3",
"Mo",
"Kα",
"radiation,",
"λ",
"=",
"0.71073",
"Å",
"Cell",
"parameters",
"from",
"31407",
"reflections",
"θ",
"=",
"2.6–27.6°",
"µ",
"=",
"0.07",
"mm−1",
"T",
"=",
"173",
"K",
"Block,",
"colourless",
"0.30",
"×",
"0.30",
"×",
"0.25",
"mm",
"4842",
"reflections",
"with",
"I",
">",
"2σ(I)",
"Rint",
"=",
"0.114",
"θmax",
"=",
"25.0°,",
"θmin",
"=",
"2.6°"
] | [
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60,
37.4,
162.8,
53.4
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167.2,
37.4,
231.2,
53.4
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60,
93,
109.8,
103
],
[
60,
236.5,
90.9,
246.5
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60,
116.5,
76.6,
126.5
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79.9,
116.5,
87.7,
126.5
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90.9,
116.5,
103.1,
126.5
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106.3,
116.5,
138,
126.5
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141.2,
116.5,
149.5,
126.5
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152.8,
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196,
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199.3,
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239.5,
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242.7,
116.5,
254.9,
126.5
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116.5,
291.5,
126.5
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294.7,
116.5,
329.6,
126.5
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332.9,
116.5,
355.1,
126.5
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358.3,
116.5,
371.1,
126.5
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116.5,
383.8,
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387,
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431.9,
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449.6,
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452.8,
116.5,
472.8,
126.5
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476.1,
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504.4,
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507.6,
116.5,
527,
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530.3,
116.5,
549.7,
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60,
131.5,
92.3,
141.5
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95.3,
131.5,
108.1,
141.5
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111.1,
131.5,
118.3,
141.5
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121.4,
131.5,
145.2,
141.5
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[
148.2,
131.5,
167.7,
141.5
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[
170.7,
131.5,
225.6,
141.5
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[
228.6,
131.5,
270.2,
141.5
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[
273.3,
131.5,
287.7,
141.5
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290.7,
131.5,
319,
141.5
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[
322.1,
131.5,
343.7,
141.5
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[
346.8,
131.5,
351.2,
141.5
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[
354.2,
131.5,
378.1,
141.5
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[
381.1,
131.5,
406.1,
141.5
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[
409.1,
131.5,
426.9,
141.5
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[
429.9,
131.5,
450.4,
141.5
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[
453.5,
131.5,
494,
141.5
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497,
131.5,
549.7,
141.5
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60,
146.5,
103.8,
156.5
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106.5,
146.5,
130.9,
156.5
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[
133.6,
146.5,
139.2,
156.5
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[
141.9,
146.5,
154.4,
156.5
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[
157,
146.5,
185.4,
158
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188.1,
146.5,
196.4,
156.5
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[
199.1,
146.5,
220.2,
156.5
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[
222.9,
146.5,
228.5,
156.5
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231.2,
146.5,
243.7,
156.5
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246.3,
146.5,
301.2,
158
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303.8,
146.5,
325.5,
156.5
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328.2,
146.5,
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240,
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241,
242,
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[
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"materials",
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"2",
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[
"Acta",
"Crystallographica",
"Section",
"E",
"Structure",
"Reports",
"Online",
"ISSN",
"1600-5368",
"Methyl",
"3-(4-bromophenyl)-2-(1H-indol-",
"3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-",
"oxo-2-phenylazetidin-2-yl]-4-nitro-",
"pyrrolidine-2-carboxylate",
"S.",
"Nirmala,a",
"E.",
"Theboral",
"Sugi",
"Kamala,a",
"L.",
"Sudha,b*",
"N.",
"Arumugamc",
"and",
"R.",
"Raghunathanc",
"aDepartment",
"of",
"Physics,",
"Easwari",
"Engineering",
"College,",
"Ramapuram,",
"Chennai",
"600",
"089,",
"India,",
"bDepartment",
"of",
"Physics,",
"SRM",
"University,",
"Ramapuram",
"Campus,",
"Chennai",
"600",
"089,",
"India,",
"and",
"cDepartment",
"of",
"Organic",
"Chemistry,",
"University",
"of",
"Madras,",
"Guindy",
"Campus,",
"Chennai",
"600",
"025,",
"India",
"Correspondence",
"e-mail:",
"sudharose18@gmail.com",
"Received",
"10",
"April",
"2008;",
"accepted",
"12",
"May",
"2008",
"Key",
"indicators:",
"single-crystal",
"X-ray",
"study;",
"T",
"=",
"293",
"K;",
"mean",
"(C–C)",
"=",
"0.004",
"A˚;",
"R",
"factor",
"=",
"0.040;",
"wR",
"factor",
"=",
"0.120;",
"data-to-parameter",
"ratio",
"=",
"19.7.",
"In",
"the",
"title",
"compound,",
"C37H33BrN4O6,",
"the",
"pyrrolidine",
"ring",
"adopts",
"an",
"envelope",
"conformation.",
"The",
"-lactam",
"ring",
"is",
"planar",
"and",
"makes",
"dihedral",
"angles",
"of",
"70.16",
"(13)",
"and",
"28.32",
"(13)",
"with",
"the",
"phenyl",
"and",
"4-methoxyphenyl",
"rings,",
"respectively.",
"The",
"molecular",
"packing",
"is",
"stabilized",
"by",
"intramolecular",
"C—H",
"O",
"interactions",
"and",
"the",
"crystal",
"packing",
"is",
"determined",
"by",
"inter-",
"molecular",
"N—H",
"O",
"hydrogen",
"bonds,",
"and",
"C—H",
"O",
"and",
"C—H",
"interactions.",
"Related",
"literature",
"For",
"related",
"literature,",
"see:",
"Kamala",
"et",
"al.",
"(2008);",
"Lukacs",
"&",
"Ohno",
"(1990);",
"Sundari",
"Bhaskaran",
"et",
"al.",
"(2006);",
"Suzuki",
"et",
"al.",
"(1994);",
"Yang",
"et",
"al.",
"(1987);",
"Amal",
"Raj",
"et",
"al.",
"(2003);",
"Cremer",
"&",
"Pople",
"(1975);",
"Nardelli",
"(1995);",
"U¨",
"lku¨",
"et",
"al.",
"(1997).",
"Experimental",
"Crystal",
"data",
"C37H33BrN4O6",
"Mr",
"=",
"709.58",
"Monoclinic,",
"Cc",
"a",
"=",
"11.3988",
"(4)",
"A˚",
"organic",
"compounds",
"b",
"=",
"34.8587",
"(13)",
"A˚",
"c",
"=",
"8.7039",
"(3)",
"A˚",
"=",
"100.982",
"(2)",
"V",
"=",
"3395.1",
"(2)",
"A˚",
"3",
"Z",
"=",
"4",
"Data",
"collection",
"Bruker",
"Kappa",
"APEX2",
"diffractometer",
"Absorption",
"correction:",
"multi-scan",
"(Blessing,",
"1995)",
"Tmin",
"=",
"0.703,",
"Tmax",
"=",
"0.769",
"Refinement",
"R[F",
"2",
">",
"2",
"(F",
"2)]",
"=",
"0.040",
"wR(F",
"2)",
"=",
"0.120",
"S",
"=",
"1.04",
"8532",
"reflections",
"433",
"parameters",
"2",
"restraints",
"Table",
"1",
"Hydrogen-bond",
"geometry",
"(A˚",
",",
").",
"D—H",
"A",
"C11—H11",
"O4",
"C4—H4",
"O4i",
"C31—H31",
"O4ii",
"N1—H1A",
"O5iii",
"C18—H18",
"Cgiv",
"D—H",
"0.98",
"0.93",
"0.93",
"0.86",
"0.93",
"Mo",
"K",
"radiation",
"=",
"1.26",
"mm",
"1",
"T",
"=",
"293",
"(2)",
"K",
"0.30",
"0.22",
"0.22",
"mm",
"37282",
"measured",
"reflections",
"8532",
"independent",
"reflections",
"6397",
"reflections",
"with",
"I",
">",
"2",
"(I)",
"Rint",
"=",
"0.028",
"H-atom",
"parameters",
"constrained",
"max",
"=",
"0.43",
"e",
"A˚",
"3",
"0.37",
"e",
"A˚",
"3",
"min",
"=",
"Absolute",
"structure:",
"Flack",
"(1983),",
"4142",
"Friedel",
"pairs",
"Flack",
"parameter:",
"0.008",
"(6)",
"H",
"2.27",
"2.57",
"2.55",
"2.02",
"2.80",
"A",
"D",
"A",
"2.717",
"(3)",
"3.186",
"(3)",
"3.399",
"(3)",
"2.820",
"(3)",
"3.641",
"(4)",
"D—H",
"A",
"107",
"124",
"152",
"155",
"151",
"Symmetry",
"codes:",
"(i)",
"x;",
"y;",
"z",
"1;",
"(ii)",
"x;",
"y",
"þ",
"2;",
"z",
"12;",
"(iii)",
"x",
"þ",
"12;",
"y",
"þ",
"32;",
"z",
"12;",
"(iv)",
"x;",
"y;",
"z",
"þ",
"1.",
"Cg",
"is",
"the",
"centroid",
"of",
"the",
"indole",
"benzene",
"ring.",
"Data",
"collection:",
"APEX2",
"(Bruker,",
"2004);",
"cell",
"refinement:",
"APEX2",
"and",
"SAINT",
"(Bruker,",
"2004);",
"data",
"reduction:",
"SAINT",
"and",
"XPREP",
"(Bruker,",
"2004);",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXS97",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXL97",
"(Sheldrick,",
"2008);",
"molecular",
"graphics:",
"ORTEP-3",
"(Farrugia,",
"1997);",
"software",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"PLATON",
"(Spek,",
"2003).",
"SN",
"thanks",
"Professor",
"M.",
"N.",
"Ponnuswamy,",
"Department",
"of",
"Crystallography",
"and",
"Biophysics,",
"University",
"of",
"Madras,",
"India,",
"for",
"his",
"guidance",
"and",
"valuable",
"suggestions.",
"SN",
"thanks",
"SRM",
"management,",
"India,",
"for",
"their",
"support.",
"Supplementary",
"data",
"and",
"figures",
"for",
"this",
"paper",
"are",
"available",
"from",
"the",
"IUCr",
"electronic",
"archives",
"(Reference:",
"RK2086).",
"References",
"Amal",
"Raj,",
"A.,",
"Raghunathan,",
"R.,",
"Sridevi",
"Kumari,",
"M.",
"R.",
"&",
"Raman,",
"N.",
"(2003).",
"Bioorg.",
"Med.",
"Chem.",
"11,",
"407–409.",
"Blessing,",
"R.",
"H.",
"(1995).",
"Acta",
"Cryst.",
"A51,",
"33–38.",
"Bruker",
"(2004).",
"APEX2,",
"SAINT",
"and",
"XPREP.",
"Bruker",
"AXS",
"Inc.,",
"Madison,",
"Wisconsin,",
"USA.",
"Cremer,",
"D.",
"&",
"Pople,",
"J.",
"A.",
"(1975).",
"J.",
"Am.",
"Chem.",
"Soc.",
"97,",
"1354–1358.",
"Farrugia,",
"L.",
"J.",
"(1997).",
"J.",
"Appl.",
"Cryst.",
"30,",
"565.",
"Flack,",
"H.",
"D.",
"(1983).",
"Acta",
"Cryst.",
"A39,",
"876–881.",
"Kamala,",
"E.",
"T.",
"S.,",
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"S.,",
"Sudha,",
"L.,",
"Arumugam,",
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"&",
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"(2008).",
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"Cryst.",
"E64,",
"o716–o717.",
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"G.",
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"(1990).",
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"Recent",
"Progress",
"in",
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"Chemical",
"Synthesis",
"of",
"Antibiotics.",
"Berlin:",
"Springer.",
"Nardelli,",
"M.",
"(1995).",
"J.",
"Appl.",
"Cryst.",
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"659.",
"Sheldrick,",
"G.",
"M.",
"(2008).",
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"Cryst.",
"A64,",
"112–122.",
"Spek,",
"A.",
"L.",
"(2003).",
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"Appl.",
"Cryst.",
"36,",
"7–13.",
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"(2008).",
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"o1095–o1096",
"doi:10.1107/S1600536808014190",
"Nirmala",
"et",
"al.",
"o1095"
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90.3,
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114.4,
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125.9,
436.5,
133.6,
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138.6,
436.5,
176.9,
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436.5,
208.1,
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213.1,
436.5,
228.1,
446.5
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233.1,
436.5,
256.7,
446.5
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268.2,
436.5,
275.8,
446.5
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280.8,
436.5,
295.8,
446.5
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[
44.8,
448.5,
68.4,
458.5
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[
88.8,
448.5,
138.3,
458.5
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[
44.8,
478.2,
78.9,
488.7
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[
82.4,
478.2,
124.6,
488.7
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[
44.8,
494.3,
58.8,
504.3
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[
63.3,
494.3,
91.9,
504.3
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96.4,
494.3,
136.3,
504.3
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[
140.8,
494.3,
156.1,
504.3
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160.6,
494.3,
192.1,
504.3
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196.6,
494.2,
203.3,
504.2
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207.8,
494.2,
217.4,
504.2
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221.8,
494.3,
250.1,
504.3
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254.6,
494.3,
283.7,
504.3
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288.2,
494.3,
295.8,
504.3
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44.8,
506.3,
68.1,
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100.3,
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480.3,
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498.3,
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480.3,
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480.3,
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532.4,
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347.4,
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369.5,
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381,
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394.4,
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406.1,
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411,
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415.6,
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428.8,
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440.9,
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445.7,
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471.1,
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479.5,
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490,
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499.4,
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506.3,
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517.3,
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529,
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546.4,
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313.8,
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319.3,
392.2
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320.5,
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326,
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327.2,
385.2,
330.5,
392.2
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332.1,
387.5,
337.4,
394.5
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339,
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343.8,
392.3
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345.9,
385.2,
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356,
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362.4,
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373.6,
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397.2,
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399.3,
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405.1,
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407.2,
385.3,
416.3,
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418.4,
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436.2,
392.3
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438.3,
385.3,
461.9,
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464.1,
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476.9,
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323.8,
406.7,
341.9,
415.7
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344.8,
406.7,
382.3,
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385.2,
406.6,
414,
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416.9,
406.7,
448.2,
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451,
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476.1,
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491.5,
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536,
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564.9,
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313.8,
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327.3,
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331.7,
417.5,
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362.7,
417.6,
393.9,
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398.3,
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420.4,
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424.7,
417.6,
440.6,
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444.9,
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481.9,
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486.4,
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513,
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517.3,
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530.8,
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535.2,
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313.8,
428.6,
345.1,
437.6
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350.2,
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372.3,
437.6
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377.5,
428.6,
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423.6,
428.6,
440.3,
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445.5,
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313.8,
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353.6,
448.5
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357.1,
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382.6,
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427,
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520.4,
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[
"organic",
"compounds",
"Sundari",
"Bhaskaran,",
"Selvanayagam,",
"S.,",
"Velmurugan,",
"D.,",
"Ravikumar,",
"K.,",
"Arumugam,",
"N.",
"&",
"Raghunathan,",
"R.",
"(2006).",
"Anal.",
"Sci.",
"22,",
"57–58.",
"Suzuki,",
"H.,",
"Aoyagi,",
"S.",
"&",
"Kibayashi,",
"C.",
"(1994).",
"Tetrahedron",
"Lett.",
"35,",
"6119–6122.",
"U¨",
"lku¨",
",",
"D.,",
"Ercan,",
"F.",
"&",
"Gu¨",
"ner,",
"V.",
"(1997).",
"Acta",
"Cryst.",
"C53,",
"1945–1947.",
"Yang,",
"Q.-C.,",
"Seiler,",
"P.",
"&",
"Dunitz,",
"J.",
"D.",
"(1987).",
"Acta",
"Cryst.",
"C43,",
"565–567.",
"o1096",
"Nirmala",
"et",
"al.",
"C37H33BrN4O6",
"Acta",
"Cryst.",
"(2008).",
"E64,",
"o1095–o1096"
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257.1,
310.5,
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319.5
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326.3,
272.8,
335.3
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257.1,
342.1,
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330.5,
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330.5,
310.5,
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326.3,
346.3,
335.3
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342.1,
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351.1
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61.2,
356.7,
123.3,
368.2
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357.9,
272.8,
366.9
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169.4,
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372.4,
182.6,
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381.4
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214.2,
381.4
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381.4
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372.4,
254.8,
381.4
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279.8,
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309.9,
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342.1,
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[
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"C19—C18—H18",
"C20—C19—C18",
"N1—C1—C2—C3",
"N1—C1—C2—C9",
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"C4—C5—C6—C7",
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"C4—C3—C8—C7",
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"C36—C10—C11—C12",
"C9—C10—C11—C12",
"C30—C11—C12—N3",
"C10—C11—C12—N3",
"C30—C11—C12—C13",
"C10—C11—C12—C13",
"N3—C12—C13—N2",
"C11—C12—C13—N2",
"N3—C12—C13—C14",
"C11—C12—C13—C14",
"N2—C13—C14—N4",
"C12—C13—C14—N4",
"N2—C13—C14—C15",
"C12—C13—C14—C15",
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"C17—N4—C14",
"C36—O2—C37",
"C20—O6—C23",
"C24—C25—C26—C27",
"C25—C26—C27—C28",
"C26—C27—C28—C29",
"C25—C24—C29—C28",
"C25—C24—C29—C15",
"C27—C28—C29—C24",
"C27—C28—C29—C15",
"C16—C15—C29—C24",
"C14—C15—C29—C24",
"C16—C15—C29—C28",
"C14—C15—C29—C28",
"C12—C11—C30—C35",
"C10—C11—C30—C35",
"C12—C11—C30—C31",
"C10—C11—C30—C31",
"C35—C30—C31—C32",
"C11—C30—C31—C32",
"C30—C31—C32—C33",
"C31—C32—C33—C34",
"C31—C32—C33—Br1",
"C32—C33—C34—C35",
"Br1—C33—C34—C35",
"C31—C30—C35—C34",
"C11—C30—C35—C34",
"C33—C34—C35—C30",
"N2—C10—C36—O1",
"C9—C10—C36—O1",
"C11—C10—C36—O1",
"N2—C10—C36—O2",
"C9—C10—C36—O2",
"C11—C10—C36—O2",
"C7—C8—N1—C1",
"C3—C8—N1—C1",
"C2—C1—N1—C8",
"C14—C13—N2—C10",
"C12—C13—N2—C10",
"C36—C10—N2—C13",
"C9—C10—N2—C13",
"C11—C10—N2—C13",
"C11—C12—N3—O3",
"C13—C12—N3—O3",
"C11—C12—N3—O4",
"C13—C12—N3—O4",
"O5—C16—N4—C17",
"C15—C16—N4—C17",
"O5—C16—N4—C14",
"supplementary",
"materials",
"133.2",
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"sup-9"
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[
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] | 88-2961354-10 |
[
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"C11—C12",
"C11—H11",
"C12—N3",
"C12—C13",
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"C13—C14",
"C13—H13",
"C14—N4",
"C14—C15",
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"C15—C29",
"C15—C16",
"C15—H15",
"C16—O5",
"C16—N4",
"C17—C18",
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"C17—N4",
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"C18—H18",
"C2—C1—N1",
"C2—C1—H1",
"N1—C1—H1",
"C1—C2—C3",
"C1—C2—C9",
"C3—C2—C9",
"C4—C3—C8",
"C4—C3—C2",
"C8—C3—C2",
"C5—C4—C3",
"C5—C4—H4",
"C3—C4—H4",
"C4—C5—C6",
"C4—C5—H5",
"C6—C5—H5",
"C7—C6—C5",
"C7—C6—H6",
"C5—C6—H6",
"C6—C7—C8",
"C6—C7—H7",
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"C32—C33",
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"C34—H34",
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341,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
91,
92,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
101,
101,
102,
102,
103,
103,
104,
104,
105,
106,
106,
107,
107,
108,
108,
109,
109,
110,
110,
111,
112,
112,
113,
114,
114,
115,
116,
116,
117,
118,
118,
119,
119,
120,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126,
126,
127,
127,
128,
128,
129,
129,
130,
130,
131,
131,
132,
132,
133,
133,
134,
134,
135,
135,
136,
136,
137,
137,
138,
138,
139,
139,
140,
140,
141,
141,
142,
142,
143,
143,
144,
144,
145,
145,
146,
146,
147,
147,
148,
148,
149,
149,
150,
150,
151,
151,
152,
152,
153,
153,
154,
154,
155,
155,
156,
156,
157,
157,
158,
158,
159,
159,
160,
160,
161,
161,
162,
162,
163,
163,
164,
164,
165,
165,
166,
166,
167,
167,
168,
168,
169,
169,
170,
170,
171,
171,
172,
172,
173,
173,
174,
174,
175,
175,
176,
176,
177,
177,
178,
178,
179,
179,
180,
180,
181,
181,
182,
182,
183,
183,
184,
184,
185,
185,
186,
186,
187,
187,
188,
188,
189,
189,
190,
190,
191,
191,
192,
192,
193,
193,
194,
194,
195,
195,
196,
196,
197,
197,
198,
198,
199,
199,
200,
200,
201,
201,
202,
202,
203,
203,
204,
204,
205,
205,
206,
206,
207,
207,
208,
208,
209,
209,
210,
210,
211,
211,
212,
212,
213,
213,
214,
214,
215,
215,
216,
216,
217,
217,
218,
218,
219,
219,
220,
220,
221,
221,
222,
222,
223,
223,
224,
224,
225,
225,
226,
226,
227,
227,
228,
228,
229,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
249,
250,
251,
251,
252,
252,
253,
253,
254,
255,
256,
256,
257,
258,
259,
260,
260,
261,
261,
262,
263,
263,
264,
265,
265,
266,
267,
267
] | 88-2961354-8 |
[
"supplementary",
"materials",
"Acta",
"Cryst.",
"(2008).",
"E64,",
"o1095-o1096",
"[",
"doi:10.1107/S1600536808014190",
"]",
"Methyl",
"3-(4-bromophenyl)-2-(1H-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-oxo-2-phenylazetid-",
"in-2-yl]-4-nitropyrrolidine-2-carboxylate",
"S.",
"Nirmala,",
"E.",
"T.",
"S.",
"Kamala,",
"L.",
"Sudha,",
"N.",
"Arumugam",
"and",
"R.",
"Raghunathan",
"Comment",
"β–Lactams",
"with",
"a",
"substituent",
"at",
"the",
"N",
"atom,",
"which",
"is",
"easily",
"removable",
"under",
"mild",
"conditions",
"have",
"found",
"wide",
"applicability",
"in",
"the",
"synthesis",
"of",
"bicyclic",
"β–lactam",
"antibiotics",
"(Lukacs",
"&",
"Ohno,",
"1990).",
"Substituted",
"pyrrolidines",
"have",
"gained",
"much",
"importance",
"because",
"they",
"are",
"the",
"structural",
"elements",
"of",
"many",
"alkaloids.",
"It",
"has",
"been",
"found",
"that",
"they",
"exhibit",
"antifungal",
"activity",
"against",
"various",
"pathogens",
"(Amal",
"Raj",
"et",
"al.,",
"2003).",
"Optically",
"active",
"pyrrolidine",
"derivatives",
"have",
"been",
"used",
"as",
"intermediates",
"in",
"controlled",
"asymmetric",
"synthesis",
"(Suzuki",
"et",
"al.,",
"1994).",
"Since",
"the",
"title",
"compound,",
"(I),",
"also",
"contains",
"an",
"indole",
"unit",
"it",
"may",
"also",
"exhibit",
"some",
"biological",
"activity.",
"In",
"view",
"of",
"these,",
"the",
"structure",
"of",
"title",
"compound",
"is",
"determined",
"to",
"establish",
"the",
"conformation",
"of",
"the",
"molecule",
"(Fig.",
"1).",
"The",
"bond",
"lengths",
"and",
"angles",
"in",
"I",
"are",
"agree",
"with",
"those",
"observed",
"in",
"a",
"similar",
"structure",
"(Sundari",
"Bhaskaran",
"et",
"al.,",
"2006;",
"Kamala",
"et",
"al.,",
"2008).",
"The",
"β–lactam",
"ring",
"is",
"planar",
"with",
"its",
"internal",
"angles",
"in",
"the",
"range",
"84.4",
"(2)",
"to",
"95.5",
"(2)°.",
"The",
"C–C–C",
"bond",
"angle",
"in",
"the",
"β–lactam",
"ring",
"is",
"comparable",
"to",
"the",
"values",
"in",
"related",
"reported",
"structures",
"(Ulku",
"et",
"al.,",
"1997).",
"The",
"bond",
"N4?C16,",
"is",
"shorter",
"than",
"the",
"bond",
"lengths,",
"N4—C14",
"and",
"N4—C17",
"and",
"is",
"close",
"to",
"the",
"length",
"of",
"a",
"double",
"bond,",
"a",
"feature",
"observed",
"in",
"β–propiolactam",
"(Yang",
"et",
"al.,",
"1987)",
"and",
"where",
"C",
"and",
"N",
"are",
"sp2",
"hybridized.",
"The",
"methoxy",
"group",
"is",
"coplanar",
"with",
"the",
"C17/C18/C19/C20/C21/C22",
"benzene",
"ring:",
"dihedral",
"angle",
"C21–C20–O6–C23",
"=",
"161.0",
"(4)°.",
"The",
"methoxyphenyl",
"and",
"the",
"phenyl",
"rings",
"bridged",
"by",
"the",
"β–lactam",
"ring",
"are",
"oriented",
"at",
"an",
"angle",
"of",
"42.32",
"(11)°",
"with",
"respect",
"to",
"each",
"other,",
"whereas",
"the",
"β–lactam",
"ring",
"makes",
"a",
"dihedral",
"angles",
"of",
"28.32",
"(13)°",
"and",
"70.16",
"(13)°",
"with",
"them",
"respectively.",
"The",
"indole",
"moiety",
"is",
"planar",
"and",
"makes",
"a",
"dihedral",
"angle",
"of",
"38.01",
"(11)°,",
"62.8",
"(7)°",
"and",
"73.8",
"(9)°",
"with",
"the",
"β–lactam,",
"bromophenyl",
"and",
"phenyl",
"rings",
"respectively.",
"The",
"nitro–group",
"is",
"orthogonal",
"to",
"indole",
"moiety",
"[89.2",
"(2)°]",
"and",
"makes",
"a",
"dihedral",
"angle",
"of",
"66.6",
"(3)°",
"with",
"the",
"β–lactam",
"ring.",
"The",
"pyrrolidine",
"ring",
"N2/C10/C11/C12/C13",
"adopts",
"an",
"envelope",
"conformation,",
"with",
"asymmetry",
"parameters",
"(Nardelli,",
"1995),",
"ΔCS",
"(C13)",
"=",
"0.038",
"(2)",
"and",
"puckering",
"parameters",
"(Cremer",
"&",
"Pople,",
"1975)",
"q2",
"=",
"0.377",
"(2)Å",
"and",
"φ",
"=",
"150.8",
"(3)°.",
"Atom",
"C13",
"deviates",
"from",
"the",
"mean",
"plane",
"defined",
"by",
"N2/C10/C11/C12",
"on",
"0.573",
"(8)",
"Å.",
"In",
"the",
"crystal",
"structure",
"of",
"I",
"(Fig.2),",
"adjacent",
"molecules",
"are",
"linked",
"by",
"N—H···O",
"and",
"C—H···O",
"hydrogen",
"bonds",
"into",
"chains.",
"In",
"addition,",
"the",
"packing",
"is",
"stabilized",
"by",
"C—H···Cg",
"interactions",
"involving",
"C3/C4/C5/C6/C7/C8",
"rings",
"with",
"centroid",
"Cg.",
"Experimental",
"The",
"β–lactam",
"aldehyde",
"(1",
"mol)",
"was",
"treated",
"with",
"tryptophanmethylester",
"hydrochloride",
"(1",
"mol)",
"in",
"the",
"presence",
"of",
"Et3N",
"(2.5",
"mol)",
"and",
"anhydrous",
"MgSO4",
"(2",
"g)",
"in",
"dry",
"dichloromethane",
"(10",
"ml)",
"at",
"room",
"temperature",
"for",
"12",
"h",
"to",
"give",
"the",
"imine.",
"The",
"imine",
"was",
"washed",
"with",
"water",
"and",
"dried",
"over",
"Na2SO4.",
"The",
"solvent",
"was",
"evaporated",
"under",
"vacuum.",
"The",
"imine",
"(1",
"mol)",
"was",
"then",
"strirred",
"with",
"silver(I)",
"acetate",
"and",
"p–bromo",
"nitrostyrene",
"(1",
"mol)",
"in",
"the",
"presence",
"of",
"Et3N",
"(1.2",
"mol)",
"and",
"molecular",
"sieves",
"in",
"dry",
"toluene",
"(30",
"ml)",
"at",
"room",
"temperature",
"for",
"12",
"h.",
"The",
"reaction",
"mixture",
"was",
"filtered",
"through",
"a",
"plug",
"celite.",
"The",
"solvent",
"was",
"sup-1"
] | [
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481.3,
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107.4,
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136.6,
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139.1,
84.5,
157.7,
94.5
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160.2,
84.5,
213.5,
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223.5,
84.5,
226.9,
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372.1,
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123.8,
262.8,
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149.5,
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149.5,
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352.2,
149.5,
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149.5,
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183.5,
102.8,
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207.1,
103.9,
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207.1,
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125.1,
207.1,
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131.3,
207.1,
174.5,
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176.3,
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199.1,
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232.2,
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258.4,
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266.8,
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290.1,
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291.8,
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335.7,
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358.4,
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360.1,
207.1,
378.5,
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380.2,
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421.8,
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423.5,
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442.4,
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444.1,
207.1,
467.4,
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469.2,
207.1,
488.6,
217.1
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490.3,
207.1,
540.2,
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541.9,
207.1,
549.7,
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60,
222.1,
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74,
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112.3,
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120.7,
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122.4,
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154,
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155.8,
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192.5,
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194.2,
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235.8,
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237.6,
222.1,
269.7,
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271.5,
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279.3,
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281,
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305.7,
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307.5,
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333.3,
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335.1,
222.1,
380,
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381.8,
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430.1,
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431.8,
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450.7,
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452.4,
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480.8,
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504.8,
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94.6,
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114.8,
237.1,
127,
247.1
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130,
237.1,
142.2,
247.1
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145.2,
237.1,
182.9,
247.1
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185.9,
237.1,
221.4,
247.1
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224.4,
237.1,
232.7,
247.1
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235.7,
237.1,
257.9,
247.1
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260.9,
237.1,
299.5,
247.1
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302.5,
237.1,
308.6,
247.1
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311.6,
237.1,
324.9,
247.1
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327.9,
237.1,
346.7,
247.1
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349.7,
237.1,
373.1,
247.1
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376.1,
237.1,
391,
247.1
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394,
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411.2,
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414.2,
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442,
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445,
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485.5,
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488.5,
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518.4,
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521.4,
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549.7,
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60,
252.1,
89.4,
262.1
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93.1,
252.1,
133.7,
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137.4,
252.1,
162.9,
262.1
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166.6,
252.1,
180.5,
262.1
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184.2,
252,
191.4,
262
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195.1,
252,
207.9,
262.1
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211.6,
252.1,
237.4,
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241.1,
252.1,
278.3,
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282,
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305.8,
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309.5,
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353.9,
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357.7,
252.1,
401.5,
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405.2,
252.1,
424.1,
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427.8,
252.1,
446.6,
262.1
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450.3,
252.1,
468.7,
262.1
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472.4,
252.1,
480.7,
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484.4,
252.1,
538.2,
262.1
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541.9,
252.1,
549.7,
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60,
267.1,
100.5,
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102.8,
267.1,
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151.6,
267.1,
188.3,
277.1
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190.6,
267.1,
221.7,
277.1
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223.9,
267,
231.1,
277
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233.4,
267,
246.2,
277.1
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248.5,
267.1,
274.3,
277.1
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276.6,
267.1,
298.8,
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301,
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313.2,
277.1
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315.5,
267.1,
331,
277.1
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333.3,
267.1,
378,
277.1
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380.3,
267,
393.3,
277.1
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395.6,
267.1,
411.7,
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414,
267.1,
447.3,
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449.5,
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459,
277.1
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461.2,
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486.2,
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488.5,
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504,
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506.3,
267.1,
511.9,
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514.1,
267.1,
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533.6,
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282.1,
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112.9,
282.1,
152.8,
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154.9,
282.1,
186.7,
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188.7,
282.1,
197,
292.1
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[
199,
282.1,
218.5,
292.1
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180,
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11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
18,
18,
18,
18,
18,
18,
18,
18,
18,
18,
18,
18,
18,
18,
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19,
19,
19,
19,
19,
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19,
19,
19,
19,
19,
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19,
19,
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19,
19,
19,
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24,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
29,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
35
] | 88-2961354-3 |
[
"supplementary",
"materials",
"evaporated",
"under",
"reduced",
"pressure",
"and",
"the",
"residue",
"was",
"subjected",
"to",
"column",
"chromatography",
"on",
"silica",
"gel",
"(100–200",
"mesh),",
"with",
"hexane–ethyl",
"acetate",
"(7:3)",
"as",
"eluent",
"to",
"give",
"the",
"product.",
"The",
"compound",
"was",
"recrystallized",
"from",
"ethyl",
"acetate.",
"Refinement",
"Figures",
"H",
"atoms",
"were",
"placed",
"in",
"idealized",
"positions",
"and",
"allowed",
"to",
"ride",
"on",
"their",
"parent",
"atoms,",
"with",
"C—H",
"=",
"0.93,",
"0.98,",
"0.97",
"and",
"0.96",
"Å",
"for",
"aromatic,",
"methine,",
"methylene",
"and",
"methyl",
"H",
"respectively,",
"and",
"N—H",
"=",
"0.86",
"Å,",
"and",
"with",
"Uiso(H)",
"=",
"1.5i>Ueq(C)",
"for",
"methyl",
"and",
"Uiso(H)",
"=",
"1.2i>Ueq(parent",
"C,",
"N)",
"for",
"all",
"other",
"H",
"atoms.",
"Fig.",
"1.",
"The",
"molecular",
"structure",
"of",
"I.",
"The",
"displacement",
"ellipsoids",
"are",
"drawn",
"at",
"30%",
"probab-",
"ility",
"level.",
"H",
"atoms",
"are",
"presented",
"as",
"a",
"small",
"spheres",
"of",
"arbitrary",
"radius.",
"The",
"intramolecular",
"H–bond",
"are",
"drawn",
"by",
"dashed",
"line.",
"Fig.",
"2.",
"The",
"packing",
"of",
"the",
"molecules",
"viewed",
"down",
"the",
"a",
"axis.",
"Dashed",
"lines",
"indicate",
"hydro-",
"gen",
"bonds.",
"H",
"atoms",
"not",
"involed",
"in",
"hydrogen",
"bonds",
"have",
"been",
"ommited",
"for",
"clarity.",
"Symmetry",
"codes:",
"(i)",
"x,",
"y,",
"z",
"-",
"1;",
"(ii)",
"x,",
"-y",
"+",
"2,",
"z",
"-",
"1/2;",
"(iii)",
"x",
"+",
"1/2,",
"-y",
"+",
"3/2,",
"z",
"-",
"1/2;",
"(iv)",
"x,",
"y,",
"z",
"+",
"1.",
"Methyl",
"3-(4-bromophenyl)-2-(1H-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-",
"4-oxo-2-phenylazetidin-2-yl]-4-ni-",
"tropyrrolidine-2-carboxylate",
"F000",
"=",
"1464",
"Dx",
"=",
"1.388",
"Mg",
"m−3",
"Mo",
"Kα",
"radiation",
"λ",
"=",
"0.71073",
"Å",
"Cell",
"parameters",
"from",
"13968",
"reflections",
"θ",
"=",
"2.3–23.4º",
"µ",
"=",
"1.26",
"mm−1",
"T",
"=",
"293",
"(2)",
"K",
"Prism,",
"colourless",
"0.30",
"×",
"0.22",
"×",
"0.22",
"mm",
"Crystal",
"data",
"C37H33BrN4O6",
"Mr",
"=",
"709.58",
"Monoclinic,",
"Cc",
"Hall",
"symbol:",
"C",
"-2yc",
"a",
"=",
"11.3988",
"(4)",
"Å",
"b",
"=",
"34.8587",
"(13)",
"Å",
"c",
"=",
"8.7039",
"(3)",
"Å",
"β",
"=",
"100.982",
"(2)º",
"V",
"=",
"3395.1",
"(2)",
"Å3",
"Z",
"=",
"4",
"Data",
"collection",
"sup-2",
"Bruker",
"Kappa",
"APEX2",
"diffractometer",
"Radiation",
"source:",
"fine–focus",
"sealed",
"tube",
"8532",
"independent",
"reflections",
"6397",
"reflections",
"with",
"I",
">",
"2σ(I)"
] | [
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60,
37.4,
162.8,
53.4
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167.2,
37.4,
231.2,
53.4
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74.5,
103.8,
84.5
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106.2,
74.5,
128.9,
84.5
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131.3,
74.5,
162.9,
84.5
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165.3,
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198.6,
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200.9,
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217.7,
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263.5,
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279,
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281.4,
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319.1,
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321.5,
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329.2,
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331.6,
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361.6,
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363.9,
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429.4,
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431.8,
74.5,
441.8,
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444.1,
74.5,
465.2,
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467.5,
74.5,
479.7,
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482.1,
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520.4,
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522.8,
74.5,
549.7,
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60,
89.5,
77.8,
99.5
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80.3,
89.5,
133.5,
99.5
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136,
89.5,
163.7,
99.5
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166.2,
89.5,
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188.1,
89.5,
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199,
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223.4,
99.5
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225.9,
89.5,
233.6,
99.5
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236.1,
89.5,
253.3,
99.5
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255.8,
89.5,
268,
99.5
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270.5,
89.5,
303.6,
99.5
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306.1,
89.5,
321.6,
99.5
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324.1,
89.5,
366.3,
99.5
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368.8,
89.5,
384.3,
99.5
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386.8,
89.5,
440.6,
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443.1,
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462.5,
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465,
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485,
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487.5,
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233
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146.5,
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69.4,
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95.4,
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117,
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143,
156.5
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145.2,
146.5,
153,
156.5
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155.1,
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193.3,
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231.6,
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246,
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248.2,
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282,
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289.7,
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291.9,
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309.6,
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321.8,
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342.2,
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367.2,
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369.3,
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395.7,
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397.9,
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417.8,
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443.8,
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451.6,
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473.8,
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496,
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515.6,
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530.1,
156.5
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532.2,
146.5,
549.7,
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60,
161.5,
67.2,
171.5
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70.2,
161.5,
81.8,
171.5
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[
84.8,
161.5,
122.2,
171.5
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[
125.2,
161.5,
159.9,
171.5
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[
162.8,
161.5,
204.4,
171.5
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[
207.4,
161.5,
221.8,
171.5
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[
224.8,
161.5,
252.5,
171.5
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[
255.5,
161.5,
262.7,
171.5
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[
265.7,
161.5,
315.8,
171.5
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[
318.7,
161.5,
333.2,
171.5
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[
336.1,
161.5,
360.6,
171.5
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[
363.5,
161.5,
369.2,
171.5
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[
372.1,
161.5,
389.6,
171.5
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392.6,
161.5,
402.3,
171.5
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[
405.3,
161.5,
419.7,
171.5
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422.7,
161.5,
440.4,
171.5
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[
443.4,
161.5,
474.2,
173
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477.2,
161.5,
482.8,
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485.8,
161.5,
535.1,
173
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538,
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549.7,
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60,
178,
87.7,
188
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90.2,
178,
104.7,
188
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107.2,
178,
138,
189.5
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[
140.5,
178,
146.1,
188
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[
148.6,
178,
212.9,
189.5
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[
215.4,
178,
224.5,
188
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[
227,
178,
237.6,
188
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240.1,
178,
251.8,
188
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254.3,
178,
264.2,
188
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266.7,
178,
287.3,
188
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289.8,
178,
297,
188
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299.5,
178,
325.8,
188
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171.2,
266.2,
187,
276.2
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189.5,
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197,
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199.5,
266.2,
215.1,
276.2
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217.6,
266.2,
257.5,
276.2
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260,
266.2,
294.9,
276.2
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297.4,
266.2,
305.8,
276.2
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308.3,
266.2,
314.7,
276.2
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317.2,
266.2,
332.7,
276.2
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335.2,
266.2,
387.9,
276.2
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390.4,
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428.7,
276.2
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431.2,
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443.4,
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445.9,
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473.3,
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483,
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503.9,
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535,
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171.2,
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288.2
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189.8,
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211.7,
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214.2,
278.2,
221.4,
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223.9,
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247.8,
288.2
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250.3,
278.2,
262.4,
288.2
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265,
278.2,
303.2,
288.2
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305.7,
278.2,
314,
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316.6,
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321,
288.2
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323.5,
278.2,
345.1,
288.2
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347.6,
278.2,
377.6,
288.2
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380.1,
278.2,
388.4,
288.2
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390.9,
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425.3,
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427.8,
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454.7,
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457.2,
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472.8,
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475.2,
278.2,
533.5,
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171.2,
290.2,
203.4,
300.2
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205.9,
290.2,
218.1,
300.2
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220.6,
290.2,
245.6,
300.2
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248.1,
290.2,
258.1,
300.2
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260.6,
290.2,
288.3,
300.2
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290.8,
290.2,
308.3,
300.2
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171.2,
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187,
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199.5,
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217.6,
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260,
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262.5,
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277.2,
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317.7,
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320.2,
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349.1,
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351.6,
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373.8,
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376.3,
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391,
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398.5,
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452,
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473.4,
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505,
360.5
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507.5,
350.5,
534.2,
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171.2,
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217,
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224.2,
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226.7,
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250.6,
372.5
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253.1,
362.5,
265.9,
372.5
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268.4,
362.5,
298.3,
372.5
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300.8,
362.5,
308.6,
372.5
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311.1,
362.5,
348.9,
372.5
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351.4,
362.5,
375.3,
372.5
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377.8,
362.5,
396.6,
372.5
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399.1,
362.5,
418,
372.5
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420.5,
362.5,
456,
372.5
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458.5,
362.5,
470.2,
372.5
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472.6,
362.5,
500,
372.5
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502.5,
362.5,
544.1,
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171.2,
374.5,
196.7,
384.5
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199.2,
374.5,
208.6,
384.5
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211.2,
374.5,
218.1,
384.5
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220.6,
374.5,
227.5,
384.5
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230,
374.5,
233.9,
384.5
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236.4,
374.5,
239.7,
384.5
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242.2,
374.5,
250,
384.5
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252.5,
374.5,
264.7,
384.5
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267.2,
374.5,
274.1,
384.5
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276.6,
374.5,
284.4,
384.5
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[
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"three",
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"omitted,",
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"(101)",
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"(110).",
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"Fig.",
"1.",
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"(I)",
"showing",
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"ellipsoids",
"at",
"the",
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"=",
"3793.0",
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"=",
"4",
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"Bruker",
"SMART",
"APEX",
"CCD",
"diffractometer",
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"fine-focus",
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"graphite",
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"Sheldrick,",
"1996)",
"Tmin",
"=",
"0.603,",
"Tmax",
"=",
"0.746",
"35700",
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"reflections",
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"Least-squares",
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"F(000)",
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"1536",
"Dx",
"=",
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"λ",
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[
"supplementary",
"materials",
"C26—O2—Zn",
"S1—O3—Zn",
"C15—N1—C16",
"C15—N1—Zn",
"C16—N1—Zn",
"C20—N2—C18",
"C20—N2—Zn",
"C18—N2—Zn",
"O1—C1—C6",
"O1—C1—C2",
"C6—C1—C2",
"C3—C2—C1",
"C3—C2—C7",
"C1—C2—C7",
"C2—C3—C4",
"C2—C3—H3",
"C4—C3—H3",
"C5—C4—C3",
"C5—C4—C11",
"C3—C4—C11",
"C4—C5—C6",
"C4—C5—H5",
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453,
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479.6,
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453,
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480,
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453,
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480,
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453,
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453,
140.2,
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453,
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162.4
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479.6,
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453,
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480,
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453,
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479.6,
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479.6,
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453,
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377.8,
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624.4
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453,
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453,
641.8,
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650.8
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453,
655,
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664
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677.2
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453,
681.4,
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690.4
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453,
694.6,
473.2,
703.6
],
[
453,
707.8,
473.2,
716.8
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[
"metal-organic",
"compounds",
"Acta",
"Crystallographica",
"Section",
"E",
"Structure",
"Reports",
"Online",
"ISSN",
"1600-5368",
"(Dimethyl",
"sulfoxide-jO){4,40,6,60-tetra-",
"tert-butyl-2,20-[1,2-dicyanoethene-1,2-",
"diylbis(nitrilomethylidyne)]diphenolato-",
"j4O,N,N0,O0",
"}zinc(II)",
"acetonitrile",
"monosolvate",
"E.",
"S.",
"Aazam,a‡",
"Seik",
"Weng",
"Ngb",
"and",
"Edward",
"R.",
"T.",
"Tiekinkb*",
"aDepartment",
"of",
"Chemistry,",
"Girls",
"Campus,",
"King",
"Abdulaziz",
"University,",
"PO",
"Box",
"6171,",
"Jeddah",
"21442,",
"Saudi",
"Arabia,",
"and",
"bDepartment",
"of",
"Chemistry,",
"University",
"of",
"Malaya,",
"50603",
"Kuala",
"Lumpur,",
"Malaysia",
"Correspondence",
"e-mail:",
"edward.tiekink@gmail.com",
"Received",
"27",
"January",
"2011;",
"accepted",
"27",
"January",
"2011",
"Key",
"indicators:",
"single-crystal",
"X-ray",
"study;",
"T",
"=",
"100",
"K;",
"mean",
"(C–C)",
"=",
"0.002",
"A˚;",
"R",
"factor",
"=",
"0.032;",
"wR",
"factor",
"=",
"0.080;",
"data-to-parameter",
"ratio",
"=",
"19.4.",
"The",
"Zn",
"atom",
"in",
"the",
"title",
"acetonitrile",
"solvate,",
"[Zn(C34H42N4O2)(C2H6OS)]",
"CH3CN,",
"exists",
"in",
"a",
"distorted",
"square-pyramidal",
"geometry",
"with",
"the",
"basal",
"plane",
"defined",
"by",
"the",
"N2O2",
"atoms",
"of",
"the",
"tetradentate",
"Schiff",
"base",
"and",
"with",
"the",
"dimethyl",
"sulfoxide",
"O",
"atom",
"in",
"the",
"apical",
"position.",
"The",
"tetradentate",
"mode",
"of",
"coordination",
"of",
"the",
"Schiff",
"base",
"ligand",
"leads",
"to",
"a",
"five-membered",
"ZnN2C2",
"chelate",
"ring",
"which",
"adopts",
"an",
"envelope",
"conformation",
"with",
"the",
"Zn",
"atom",
"at",
"the",
"flap,",
"and",
"two",
"six-membered",
"ZnOC4N",
"chelate",
"rings,",
"one",
"of",
"which",
"is",
"approximately",
"planar",
"(r.m.s.",
"deviation",
"=",
"0.054",
"A˚",
")",
"but",
"the",
"other",
"has",
"significant",
"puckering",
"(r.m.s.",
"deviation",
"=",
"0.203",
"A˚",
").",
"Related",
"literature",
"For",
"background",
"to",
"metal",
"salicylaldiminato",
"complexes",
"as",
"optoelectronic",
"materials,",
"see:",
"Liuzzo",
"et",
"al.",
"(2010);",
"Shirai",
"et",
"al.,",
"(2000).",
"For",
"background",
"to",
"zinc",
"complexes",
"as",
"organic",
"light-",
"emitting",
"diodes,",
"see:",
"Chen",
"et",
"al.",
"(2009).",
"For",
"related",
"structures,",
"see:",
"MacLachlan",
"et",
"al.",
"(1996).",
"For",
"geometrical",
"analysis,",
"see:",
"Addison",
"et",
"al.",
"(1984).",
"‡",
"Additional",
"correspondence",
"author,",
"e-mail:",
"wayfield8@yahoo.com.",
"m314",
"Aazam",
"et",
"al.",
"doi:10.1107/S160053681100359X",
"Acta",
"Cryst.",
"(2011).",
"E67,",
"m314–m315",
"Experimental",
"Crystal",
"data",
"[Zn(C34H42N4O2)(C2H6OS)]",
"-",
"C2H3N",
"Mr",
"=",
"723.27",
"Monoclinic,",
"P21=n",
"a",
"=",
"12.3288",
"(7)",
"A˚",
"b",
"=",
"17.7043",
"(9)",
"A˚",
"c",
"=",
"17.3932",
"(9)",
"A˚",
"Data",
"collection",
"Bruker",
"SMART",
"APEX",
"CCD",
"diffractometer",
"Absorption",
"correction:",
"multi-scan",
"(SADABS;",
"Sheldrick,",
"1996)",
"Tmin",
"=",
"0.603,",
"Tmax",
"=",
"0.746",
"Refinement",
"R[F",
"2",
">",
"2",
"(F",
"2)]",
"=",
"0.032",
"wR(F",
"2)",
"=",
"0.080",
"S",
"=",
"1.02",
"8699",
"reflections",
"Table",
"1",
"Selected",
"bond",
"lengths",
"(A˚",
").",
"Zn—O1",
"Zn—O2",
"Zn—O3",
"1.9470",
"(11)",
"1.9390",
"(11)",
"2.0467",
"(12)",
"Zn—N1",
"Zn—N2",
"2.0939",
"(14)",
"2.1001",
"(13)",
"Data",
"collection:",
"APEX2",
"(Bruker,",
"2008);",
"cell",
"refinement:",
"SAINT",
"(Bruker,",
"2008);",
"data",
"reduction:",
"SAINT;",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXS97",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXL97",
"(Sheldrick,",
"2008);",
"molecular",
"graphics:",
"ORTEP-3",
"(Farrugia,",
"1997),",
"DIAMOND",
"(Brandenburg,",
"2006);",
"soft-",
"ware",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"publCIF",
"(Westrip,",
"2010)",
"and",
"PLATON",
"(Spek,",
"2009).",
"The",
"authors",
"acknowledge",
"King",
"Abdulaziz",
"University",
"for",
"financial",
"support",
"(grant",
"No.",
"17–013/430).",
"The",
"authors",
"also",
"thank",
"the",
"University",
"of",
"Malaya",
"for",
"support",
"of",
"the",
"crystal-",
"lographic",
"facility.",
"Supplementary",
"data",
"and",
"figures",
"for",
"this",
"paper",
"are",
"available",
"from",
"the",
"IUCr",
"electronic",
"archives",
"(Reference:",
"HB5794).",
"=",
"92.4391",
"(8)",
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"H10B—C10—H10C",
"C13—C11—C4",
"C13—C11—C12",
"C4—C11—C12",
"C13—C11—C14",
"C4—C11—C14",
"C12—C11—C14",
"C11—C12—H12A",
"C11—C12—H12B",
"H12A—C12—H12B",
"C11—C12—H12C",
"H12A—C12—H12C",
"H12B—C12—H12C",
"C11—C13—H13A",
"C11—C13—H13B",
"H13A—C13—H13B",
"C11—C13—H13C",
"H13A—C13—H13C",
"H13B—C13—H13C",
"C11—C14—H14A",
"C11—C14—H14B",
"H14A—C14—H14B",
"C11—C14—H14C",
"H14A—C14—H14C",
"H14B—C14—H14C",
"N1—C15—C6",
"N1—C15—H15",
"C6—C15—H15",
"C18—C16—N1",
"C18—C16—C17",
"N1—C16—C17",
"O2—Zn—O1—C1",
"O3—Zn—O1—C1",
"N1—Zn—O1—C1",
"N2—Zn—O1—C1",
"O1—Zn—O2—C26",
"O3—Zn—O2—C26",
"N1—Zn—O2—C26",
"N2—Zn—O2—C26",
"C35—S1—O3—Zn",
"C36—S1—O3—Zn",
"O2—Zn—O3—S1",
"O1—Zn—O3—S1",
"N1—Zn—O3—S1",
"N2—Zn—O3—S1",
"O2—Zn—N1—C15",
"O1—Zn—N1—C15",
"O3—Zn—N1—C15",
"N2—Zn—N1—C15",
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"H34A—C34—H34B",
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"H34A—C34—H34C",
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"Zn—N1—C15—C6",
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"C18—C16—C17—N3",
"N1—C16—C17—N3",
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"N1—C16—C18—C19",
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[
"supplementary",
"materials",
"Acta",
"Cryst.",
"(2011).",
"E67,",
"m314-m315",
"[",
"doi:10.1107/S160053681100359X",
"]",
"(Dimethyl",
"sulfoxide-",
"O){4,4',6,6'-tetra-tert-butyl-2,2'-[1,2-dicyanoethene-1,2-",
"diylbis(nitrilomethylidyne)]diphenolato-",
"4O,N,N',O'}zinc(II)",
"acetonitrile",
"monosolvate",
"E.",
"S.",
"Aazam,",
"S.",
"W.",
"Ng",
"and",
"E.",
"R.",
"T.",
"Tiekink",
"Comment",
"Metal",
"complexes",
"with",
"salicylaldiminato",
"ligands",
"are",
"promising",
"materials",
"for",
"optoelectronic",
"applications",
"due",
"to",
"their",
"out-",
"standing",
"photo-",
"and",
"electro-luminescent",
"properties",
"(Liuzzo",
"et",
"al.,",
"2010;",
"Shirai",
"et",
"al.,",
"2000).",
"One",
"of",
"the",
"main",
"appeals",
"of",
"this",
"class",
"of",
"coordination",
"complexes",
"is",
"that",
"molecular",
"engineering",
"permits",
"systematically",
"the",
"optimizing",
"of",
"spectroscopic",
"and",
"chemical",
"properties.",
"This",
"chemical",
"flexibility",
"allows",
"for",
"the",
"design",
"of",
"systems",
"that",
"respond",
"to",
"specific",
"environment-",
"al",
"variables.",
"Recently,",
"zinc",
"complexes",
"have",
"been",
"introduced",
"to",
"OLED's",
"(organic",
"light-emitting",
"diodes)",
"and",
"recognized",
"as",
"useful",
"electron",
"transport",
"materials",
"(Chen",
"et",
"al.,",
"2009).",
"The",
"above",
"motivated",
"the",
"synthesis",
"and",
"structural",
"characterization",
"of",
"the",
"title",
"complex,",
"(I).",
"The",
"Zn",
"atom",
"in",
"(I),",
"Fig.",
"1,",
"is",
"tetracoordinated",
"by",
"the",
"N2O2",
"donor",
"atoms",
"of",
"the",
"tetradentate",
"Schiff-base",
"ligand",
"and",
"the",
"O",
"atom",
"derived",
"from",
"the",
"dimethyl",
"sulfoxide",
"ligand,",
"Table",
"1;",
"the",
"asymmetric",
"unit",
"is",
"completed",
"by",
"a",
"non-coordinating",
"acetoni-",
"trile",
"molecule.",
"The",
"resulting",
"N2O3",
"donor",
"set",
"is",
"based",
"on",
"a",
"square",
"pyramidal",
"arrangement",
"with",
"the",
"dimethyl",
"sulfoxide-O3",
"atom",
"occupying",
"an",
"axial",
"site.",
"The",
"value",
"of",
"τ",
"=",
"0.16",
"compares",
"with",
"τ",
"=",
"0",
"and",
"1.0",
"for",
"ideal",
"square",
"pyramidal",
"and",
"trigonal",
"bipyramidal",
"geometries,",
"respectively",
"(Addison",
"et",
"al.,",
"1984).",
"The",
"r.m.s.",
"deviation",
"of",
"the",
"O1,",
"O2,",
"N1",
"and",
"N2",
"atoms",
"from",
"their",
"least-squares",
"plane",
"is",
"0.0836",
"Å",
"and",
"the",
"Zn",
"atom",
"lies",
"0.3976",
"(7)",
"Å",
"out",
"of",
"the",
"plane",
"towards",
"the",
"O3",
"atom.",
"The",
"tetradentate",
"mode",
"of",
"coordination",
"of",
"the",
"Schiff-base",
"leads",
"to",
"the",
"formation",
"of",
"a",
"five-",
"and",
"two",
"six-membered",
"rings.",
"The",
"former",
"has",
"a",
"conformation",
"based",
"on",
"an",
"envelope",
"on",
"Zn",
"(Spek,",
"2009).",
"While",
"the",
"chelate",
"ring",
"involving",
"the",
"O1",
"atom",
"is",
"approximately",
"planar",
"(r.m.s.",
"=",
"0.054",
"Å),",
"there",
"is",
"significantly",
"more",
"distortion",
"in",
"the",
"O2-containing",
"chelate",
"ring",
"(r.m.s.",
"=",
"0.203",
"Å).",
"Schiff-",
"base",
"ligands",
"derived",
"from",
"diaminomaleonitrile",
"have",
"been",
"documented",
"and",
"shown",
"to",
"adopt",
"comparable",
"coordination",
"modes",
"towards",
"transition",
"metals",
"(MacLachlan",
"et",
"al.,",
"1996).",
"Experimental",
"A",
"mixture",
"of",
"diaminemaleonitrile",
"(0.1",
"g,",
"0.93",
"mmol),",
"3,5-di-tert-butyl-2-hydroxybenzaldehyde",
"(0.1",
"g,",
"1.86",
"mmol),",
"zinc(II)",
"acetate",
"dihydrate",
"(0.2",
"g,",
"0.93",
"mmol)",
"and",
"ethanol",
"(5",
"ml)",
"were",
"placed",
"in",
"a",
"glass",
"Petri",
"dish",
"and",
"capped",
"with",
"a",
"glass",
"cover.",
"The",
"dish",
"was",
"placed",
"in",
"a",
"microwave",
"oven",
"(700",
"W)",
"and",
"irradiated",
"for",
"1",
"min.",
"The",
"reaction",
"mixture",
"was",
"cooled",
"and",
"washed",
"with",
"15",
"ml",
"of",
"ethanol.",
"The",
"purple",
"solid",
"was",
"filtered",
"off",
"and",
"washed",
"with",
"ethanol.",
"Re-crystallization",
"was",
"by",
"slow",
"evaporation",
"of",
"an",
"acetonitrile/dimethyl",
"sulfoxide",
"(90/10",
"v/v)",
"solution",
"which",
"yielded",
"purple",
"blocks",
"of",
"(I).",
"Yield:",
"70%.",
"M.pt.",
">",
"623",
"K",
"(dec.).",
"1H",
"NMR",
"(DMSO-d6,",
"500",
"MHz):",
"δ",
"=",
"1.25",
"(s,",
"18H,",
"C(CH3)3),",
"1.47",
"(s,",
"18H,",
"C(CH3)3),",
"2.06",
"(MeCN),",
"2.50",
"(DMSO),",
"7.24",
"(s,",
"2H,",
"Ar—H),",
"7.43",
"(s,",
"2H,",
"Ar—H),",
"8.58",
"(s,",
"2H,",
"N═CH)",
"p.p.m..",
"13C",
"NMR",
"(DMSO-d6,",
"500",
"MHz):",
"δ",
"=",
"28.19,",
"29.80",
"(C(CH3)3),",
"32.61,",
"34.13",
"(C(CH3)3),",
"110.48,",
"116.85,",
"120.31,",
"128.10,",
"130.17,",
"134.20,",
"141.11,",
"161.68",
"and",
"172.33",
"p.p.m.",
"IR:",
"2952,",
"2212",
"(C≡N),",
"1616",
"(C═N),",
"1569,",
"1519,",
"1433,",
"1372,",
"1170,",
"1154,",
"1119,",
"1032,",
"795,",
"656",
"cm-1.",
"λmax",
"(DMSO,",
"10",
"-5",
"mol",
"L-1):",
"574,",
"501,",
"380,",
"375,",
"318,",
"245",
"nm.",
"sup-1"
] | [
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86,
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139.3,
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153.7,
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235.5,
153.7,
274.2,
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60,
187.7,
102.8,
197.7
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60,
211.2,
83.3,
221.2
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86.5,
211.2,
129.2,
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132.5,
211.2,
150.2,
221.2
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153.5,
211.2,
222.3,
221.2
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225.5,
211.2,
254.4,
221.2
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257.6,
211.2,
269.8,
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273,
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313.5,
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316.8,
211.2,
353.4,
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356.6,
211.2,
368.3,
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371.5,
211.2,
428.6,
221.2
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431.9,
211.2,
480.1,
221.2
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483.4,
211.2,
497.8,
221.2
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501,
211.2,
508.8,
221.2
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512.1,
211.2,
530.4,
221.2
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533.6,
211.2,
549.7,
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60,
226.2,
93.9,
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97.1,
226.2,
123.2,
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126.4,
226.2,
140.8,
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144,
226.2,
222.8,
236.2
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226,
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265.9,
236.2
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269.1,
226.2,
300.2,
236.2
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303.4,
226.2,
310.6,
236.2
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313.8,
226.2,
326.6,
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329.8,
226.2,
352.5,
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355.7,
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379.6,
236.2
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382.8,
226.2,
390,
236.2
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393.2,
226.2,
406,
236.2
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409.2,
226.2,
435,
236.2
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438.2,
226.2,
454.9,
236.2
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458.1,
226.2,
466.4,
236.2
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469.6,
226.2,
481.8,
236.2
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[
485,
226.2,
505,
236.2
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508.2,
226.2,
538.2,
236.2
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541.4,
226.2,
549.7,
236.2
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[
60,
241.2,
74.4,
251.2
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77.3,
241.2,
96.7,
251.2
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[
99.6,
241.2,
107.9,
251.2
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[
110.8,
241.2,
161.3,
251.2
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[
164.2,
241.2,
206.9,
251.2
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[
209.8,
241.2,
216.4,
251.2
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[
219.3,
241.2,
234.3,
251.2
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[
237.2,
241.2,
277.1,
251.2
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[
280,
241.2,
327.2,
251.2
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[
330,
241.2,
360,
251.2
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[
362.9,
241.2,
420,
251.2
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[
422.9,
241.2,
435.1,
251.2
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[
438,
241.2,
481.2,
251.2
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[
484.1,
241.2,
492.4,
251.2
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[
495.3,
241.2,
549.7,
251.2
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[
60,
256.2,
74.4,
266.2
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[
77.5,
256.2,
113.5,
266.2
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[
116.5,
256.2,
159,
266.2
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[
162,
256.2,
179.7,
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239,
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180,
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269,
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309,
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483.4,
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151,
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292.8,
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60,
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78.9,
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120.9,
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139.2,
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177,
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252.2,
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277.8,
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290.7,
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423,
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497,
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83,
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162.5,
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225.1,
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236.5,
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243.5,
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252.2,
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314,
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501.2,
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518.6,
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60,
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110.3,
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209,
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248.2,
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257.5,
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272.3,
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300.1,
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317.7,
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405.5,
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484,
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509.9,
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138.8,
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148.3,
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178.6,
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188.6,
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205.8,
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220.8,
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234.7,
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257.5,
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274.2,
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304.5,
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318.9,
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429.5,
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60,
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85.3,
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96.7,
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150.3,
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161.7,
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177,
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222.3,
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225.4,
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249,
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259.9,
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275.2,
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317.7,
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329.1,
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336.6,
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358.5,
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376.1,
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394.1,
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454.4,
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480,
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495.5,
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498.6,
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528.9,
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545.3,
419.3,
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60,
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113.8,
444.3
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117,
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139.7,
444.3
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142.9,
434.3,
152.9,
444.3
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156.1,
434.3,
165.5,
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168.6,
434.3,
204.7,
444.3
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207.9,
434.3,
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221,
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232.1,
444.3
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235.3,
434.3,
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444.3
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264.3,
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293.2,
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317.6,
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320.8,
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336.2,
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364.4,
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367.6,
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386.8,
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428.3,
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443.7,
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459,
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482.2,
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492,
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60,
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87.4,
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115.2,
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123.3,
449.3,
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148.2,
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163.7,
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186.2,
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195.3,
449.3,
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247.7,
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270.7,
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311.4,
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321.7,
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336.4,
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396.5,
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445.8,
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473.6,
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481.7,
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506.6,
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522.1,
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60,
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474.3
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80.1,
464.3,
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474.3
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111.2,
464.3,
141.2,
474.3
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143.5,
464.3,
163,
474.3
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165.3,
464.3,
246.3,
474.3
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248.6,
464.3,
267.4,
474.3
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269.8,
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288.6,
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290.9,
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342.1,
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358.8,
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385,
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387.3,
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395,
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397.4,
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421.9,
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470.8,
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523.6,
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60,
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91.6,
489.3
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94.1,
479.3,
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134.4,
479.3,
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489.3
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162.9,
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216.2,
489.3
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218.7,
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225.9,
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228.4,
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241.1,
489.3
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243.6,
479.3,
269.5,
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60,
512.7,
117.2,
522.7
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60,
536.3,
67.2,
546.3
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69.4,
536.3,
100.5,
546.3
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102.6,
536.3,
111,
546.3
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113.1,
536.3,
193.5,
546.3
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195.7,
536.3,
211.5,
546.3
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213.7,
536.3,
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546.3
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223.4,
536.3,
240.9,
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243,
536.3,
272.2,
546.3
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274.4,
536.3,
438.9,
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441.1,
536.3,
456.9,
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459.1,
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466.6,
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468.8,
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486.3,
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488.4,
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517.6,
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519.8,
536.3,
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60,
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87.7,
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90,
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130,
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145.9,
561.3
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148.2,
551.3,
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561.3
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158,
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175.5,
561.3
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177.8,
551.3,
204.4,
561.3
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206.7,
551.3,
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561.3
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223.5,
551.3,
252.9,
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255.2,
551.3,
263.5,
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265.8,
551.3,
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282,
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301.4,
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303.7,
551.3,
329.8,
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332.1,
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339.8,
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342.2,
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346.6,
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348.9,
551.3,
368.9,
561.3
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[
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"compounds",
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"Aazam",
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"[Zn(C34H42N4O2)(C2H6OS)]",
"C2H3N",
"m315"
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92.2,
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395.4,
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[
"N5—C37",
"C1—C6",
"C1—C2",
"C2—C3",
"C2—C7",
"C3—C4",
"C3—H3",
"C4—C5",
"C4—C11",
"C5—C6",
"C5—H5",
"C6—C15",
"C7—C8",
"C7—C9",
"C7—C10",
"C8—H8A",
"C8—H8B",
"C8—H8C",
"C9—H9A",
"C9—H9B",
"C9—H9C",
"C10—H10A",
"C10—H10B",
"C10—H10C",
"C11—C13",
"C11—C12",
"C11—C14",
"C12—H12A",
"C12—H12B",
"C12—H12C",
"C13—H13A",
"C13—H13B",
"C13—H13C",
"C14—H14A",
"C14—H14B",
"O2—Zn—O1",
"O2—Zn—O3",
"O1—Zn—O3",
"O2—Zn—N1",
"O1—Zn—N1",
"O3—Zn—N1",
"O2—Zn—N2",
"O1—Zn—N2",
"O3—Zn—N2",
"N1—Zn—N2",
"O3—S1—C35",
"O3—S1—C36",
"C35—S1—C36",
"C1—O1—Zn",
"1.131",
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"(8)",
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"(10)",
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"C27—C28",
"C27—C29",
"C27—C30",
"C28—H28A",
"C28—H28B",
"C28—H28C",
"C29—H29A",
"C29—H29B",
"C29—H29C",
"C30—H30A",
"C30—H30B",
"C30—H30C",
"C31—C32",
"C31—C33",
"C31—C34",
"C32—H32A",
"C32—H32B",
"C32—H32C",
"C33—H33A",
"C33—H33B",
"C33—H33C",
"C34—H34A",
"C34—H34B",
"C34—H34C",
"C35—H35A",
"C35—H35B",
"C35—H35C",
"C36—H36A",
"C36—H36B",
"C36—H36C",
"C37—C38",
"C38—H38A",
"C38—H38B",
"C38—H38C",
"N3—C17—C16",
"C16—C18—N2",
"C16—C18—C19",
"N2—C18—C19",
"N4—C19—C18",
"N2—C20—C21",
"N2—C20—H20",
"C21—C20—H20",
"C20—C21—C22",
"C20—C21—C26",
"C22—C21—C26",
"C23—C22—C21",
"C23—C22—H22",
"C21—C22—H22",
"supplementary",
"materials",
"1.538",
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[
"supplementary",
"materials",
"O2—Zn—N1—C16",
"O1—Zn—N1—C16",
"O3—Zn—N1—C16",
"N2—Zn—N1—C16",
"O2—Zn—N2—C20",
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"O3—Zn—N2—C20",
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"O2—Zn—N2—C18",
"O1—Zn—N2—C18",
"O3—Zn—N2—C18",
"N1—Zn—N2—C18",
"Zn—O1—C1—C6",
"Zn—O1—C1—C2",
"O1—C1—C2—C3",
"C6—C1—C2—C3",
"O1—C1—C2—C7",
"C6—C1—C2—C7",
"C1—C2—C3—C4",
"C7—C2—C3—C4",
"C2—C3—C4—C5",
"C2—C3—C4—C11",
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"Zn—O2—C26—C25",
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"C24—C25—C31—C33",
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"C24—C25—C31—C34",
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[
"N1—C02—N2",
"N1—C02—S1",
"N2—C02—S1",
"C04—C03—C08",
"C04—C03—C01",
"C08—C03—C01",
"C05—C04—C03",
"C05—C04—H04",
"C03—C04—H04",
"C04—C05—C06",
"C04—C05—H05",
"C06—C05—H05",
"C07—C06—C05",
"C07—C06—H06",
"C05—C06—H06",
"C06—C07—C08",
"C06—C07—H07",
"C08—C07—H07",
"C07—C08—C03",
"C07—C08—H08",
"C03—C08—H08",
"C14—C09—C10",
"C14—C09—N2",
"C10—C09—N2",
"C09—C10—C11",
"C09—C10—H10",
"C11—C10—H10",
"C12—C11—C10",
"C12—C11—H11",
"C10—C11—H11",
"C11—C12—C13",
"C11—C12—H12",
"C13—C12—H12",
"C12—C13—C14",
"C12—C13—H13",
"C14—C13—H13",
"C09—C14—C13",
"C09—C14—H14",
"C13—C14—H14",
"C16—C15—C20",
"C16—C15—N2",
"C20—C15—N2",
"C15—C16—C17",
"C15—C16—H16",
"C17—C16—H16",
"C16—C17—C18",
"C16—C17—H17",
"O5—C01—C03—C04",
"Acta",
"Cryst.",
"(2012).",
"E68,",
"m1053–m1054",
"113.29",
"(18)",
"130.18",
"(16)",
"116.53",
"(15)",
"119.53",
"(19)",
"120.11",
"(19)",
"120.36",
"(18)",
"120.4",
"(2)",
"119.8",
"119.8",
"120.1",
"(2)",
"120",
"120",
"119.9",
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"120.1",
"120.1",
"120.5",
"(2)",
"119.7",
"119.7",
"119.6",
"(2)",
"120.2",
"120.2",
"121.27",
"(19)",
"119.49",
"(19)",
"119.20",
"(19)",
"119.0",
"(2)",
"120.5",
"120.5",
"120.3",
"(2)",
"119.9",
"119.9",
"120.1",
"(2)",
"119.9",
"119.9",
"120.4",
"(2)",
"119.8",
"119.8",
"118.9",
"(2)",
"120.6",
"120.6",
"120.8",
"(2)",
"120.08",
"(19)",
"119.10",
"(19)",
"119.7",
"(2)",
"120.1",
"120.1",
"119.9",
"(2)",
"120.1",
"−5.8",
"(3)",
"supplementary",
"materials",
"C23—C22—Rh1",
"C21—C22—H22",
"C23—C22—H22",
"Rh1—C22—H22",
"C22—C23—C24",
"C22—C23—H23A",
"C24—C23—H23A",
"C22—C23—H23B",
"C24—C23—H23B",
"H23A—C23—H23B",
"C25—C24—C23",
"C25—C24—H24A",
"C23—C24—H24A",
"C25—C24—H24B",
"C23—C24—H24B",
"H24A—C24—H24B",
"C26—C25—C24",
"C26—C25—Rh1",
"C24—C25—Rh1",
"C26—C25—H25",
"C24—C25—H25",
"Rh1—C25—H25",
"C25—C26—C27",
"C25—C26—Rh1",
"C27—C26—Rh1",
"C25—C26—H26",
"C27—C26—H26",
"Rh1—C26—H26",
"C26—C27—C28",
"C26—C27—H27A",
"C28—C27—H27A",
"C26—C27—H27B",
"C28—C27—H27B",
"H27A—C27—H27B",
"C21—C28—C27",
"C21—C28—H28A",
"C27—C28—H28A",
"C21—C28—H28B",
"C27—C28—H28B",
"H28A—C28—H28B",
"C01—N1—C02",
"C02—N2—C09",
"C02—N2—C15",
"C09—N2—C15",
"C01—O5—Rh1",
"C02—S1—Rh1",
"113.14",
"(14)",
"114.1",
"114.1",
"114.1",
"112.68",
"(18)",
"109.1",
"109.1",
"109.1",
"109.1",
"107.8",
"112.62",
"(18)",
"109.1",
"109.1",
"109.1",
"109.1",
"107.8",
"125.8",
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"71.44",
"(12)",
"110.18",
"(14)",
"113.8",
"113.8",
"113.8",
"123.3",
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"70.90",
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"112.49",
"(14)",
"114.2",
"114.2",
"114.2",
"111.68",
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"109.3",
"109.3",
"109.3",
"109.3",
"107.9",
"113.09",
"(19)",
"109",
"109",
"109",
"109",
"107.8",
"126.80",
"(18)",
"122.68",
"(17)",
"121.22",
"(17)",
"116.10",
"(16)",
"130.27",
"(13)",
"108.49",
"(7)",
"C21—Rh1—C25—C26",
"−66.06",
"(14)",
"sup-7"
] | [
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60.2,
73.4,
121.4,
83.4
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60.2,
86.4,
119.7,
96.4
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60.2,
99.4,
119.9,
109.4
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[
60.2,
112.4,
130.5,
122.4
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[
60.2,
125.5,
130.5,
135.5
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60.2,
138.5,
130.4,
148.5
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60.2,
151.5,
130.5,
161.5
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60.2,
164.5,
131,
174.5
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60.2,
177.5,
131,
187.5
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60.2,
190.6,
130.5,
200.6
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[
60.2,
203.6,
130.9,
213.6
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[
60.2,
216.6,
130.9,
226.6
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[
60.2,
229.6,
130.3,
239.6
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[
60.2,
242.6,
130.8,
252.6
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[
60.2,
255.7,
130.9,
265.7
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[
60.2,
268.7,
130.4,
278.7
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[
60.2,
281.7,
130.9,
291.7
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[
60.2,
294.7,
130.9,
304.7
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[
60.2,
307.7,
130.3,
317.7
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[
60.2,
320.8,
130.9,
330.8
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[
60.2,
333.8,
130.9,
343.8
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[
60.2,
346.8,
130.4,
356.8
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[
60.2,
359.8,
125.9,
369.8
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[
60.2,
372.8,
125.8,
382.8
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[
60.2,
385.9,
130,
395.9
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[
60.2,
398.9,
130.8,
408.9
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[
60.2,
411.9,
130.5,
421.9
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[
60.2,
424.9,
130,
434.9
],
[
60.2,
438,
130.2,
448
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[
60.2,
451,
130.1,
461
],
[
60.2,
464,
130.1,
474
],
[
60.2,
477,
130.5,
487
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[
60.2,
490,
131,
500
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[
60.2,
503.1,
130.5,
513.1
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[
60.2,
516.1,
130.9,
526.1
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[
60.2,
529.1,
130.9,
539.1
],
[
60.2,
542.1,
130.4,
552.1
],
[
60.2,
555.1,
130.9,
565.1
],
[
60.2,
568.2,
130.9,
578.2
],
[
60.2,
581.2,
130.5,
591.2
],
[
60.2,
594.2,
125.9,
604.2
],
[
60.2,
607.2,
125.9,
617.2
],
[
60.2,
620.2,
130.4,
630.2
],
[
60.2,
633.3,
130.9,
643.3
],
[
60.2,
646.3,
130.8,
656.3
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[
60.2,
659.3,
130.4,
669.3
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[
60.2,
672.3,
130.8,
682.3
],
[
60.2,
698.4,
152.7,
708.4
],
[
60,
745.3,
75.5,
753.3
],
[
77.8,
745.3,
97.6,
753.3
],
[
99.7,
745.1,
123.7,
753.1
],
[
125.9,
745.1,
140.9,
753.6
],
[
143,
745.1,
195.1,
753.1
],
[
207.1,
73.4,
234.3,
83.4
],
[
236.8,
73.4,
253.4,
83.4
],
[
207.1,
86.4,
234.6,
96.4
],
[
237.1,
86.4,
253.7,
96.4
],
[
207.1,
99.4,
234.3,
109.4
],
[
236.8,
99.4,
253.5,
109.4
],
[
207.1,
112.4,
234.2,
122.4
],
[
236.8,
112.4,
253.4,
122.4
],
[
207.1,
125.5,
234.2,
135.5
],
[
236.7,
125.5,
253.4,
135.5
],
[
207.1,
138.5,
234.6,
148.5
],
[
237.2,
138.5,
253.8,
148.5
],
[
207.1,
151.5,
229.6,
161.5
],
[
232.2,
151.5,
243.9,
161.5
],
[
207.1,
164.5,
229.2,
174.5
],
[
207.1,
177.5,
229.2,
187.5
],
[
207.1,
190.6,
229.6,
200.6
],
[
232.1,
190.6,
243.8,
200.6
],
[
207.1,
203.6,
222.1,
213.6
],
[
207.1,
216.6,
222.1,
226.6
],
[
207.1,
229.6,
229.2,
239.6
],
[
231.7,
229.6,
243.4,
239.6
],
[
207.1,
242.6,
229.6,
252.6
],
[
207.1,
255.7,
229.6,
265.7
],
[
207.2,
268.7,
229.7,
278.7
],
[
232.2,
268.7,
243.9,
278.7
],
[
207.2,
281.7,
229.3,
291.7
],
[
207.1,
294.7,
229.2,
304.7
],
[
207.1,
307.7,
229.2,
317.7
],
[
231.7,
307.7,
243.4,
317.7
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[
207.1,
320.8,
229.7,
330.8
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[
207.1,
333.8,
229.6,
343.8
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[
207.1,
346.8,
234.6,
356.8
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[
237.2,
346.8,
253.8,
356.8
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[
207.1,
359.8,
234.3,
369.8
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[
236.8,
359.8,
253.4,
369.8
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[
207.1,
372.8,
234.2,
382.8
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[
236.7,
372.8,
253.4,
382.8
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[
207.1,
385.9,
229.3,
395.9
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[
231.8,
385.9,
243.5,
395.9
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[
207.1,
398.9,
229.6,
408.9
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[
207.1,
411.9,
229.7,
421.9
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[
207.1,
424.9,
229.6,
434.9
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232.2,
424.9,
243.9,
434.9
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207.1,
438,
229.2,
448
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207.1,
451,
229.2,
461
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207.1,
464,
229.6,
474
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232.1,
464,
243.8,
474
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207.1,
477,
229.2,
487
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207.1,
490,
229.2,
500
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207.1,
503.1,
229.6,
513.1
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[
232.2,
503.1,
243.9,
513.1
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[
207.1,
516.1,
229.2,
526.1
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[
207.1,
529.1,
229.2,
539.1
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[
207.1,
542.1,
229.2,
552.1
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[
231.8,
542.1,
243.4,
552.1
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[
207.1,
555.1,
229.6,
565.1
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[
207.1,
568.2,
229.6,
578.2
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[
207.1,
581.2,
229.6,
591.2
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[
232.1,
581.2,
243.8,
591.2
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[
207.1,
594.2,
234.6,
604.2
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[
237.1,
594.2,
253.7,
604.2
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[
207.1,
607.2,
234.2,
617.2
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[
236.7,
607.2,
253.3,
617.2
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[
207.1,
620.2,
229.2,
630.2
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[
231.7,
620.2,
243.4,
630.2
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[
207.1,
633.3,
229.6,
643.3
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[
207.1,
646.3,
229.6,
656.3
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[
207.1,
659.3,
229.2,
669.3
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[
231.8,
659.3,
243.5,
669.3
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[
207.1,
672.3,
229.6,
682.3
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[
207.1,
698.4,
225.3,
708.4
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[
227.8,
698.4,
239.5,
708.4
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[
382.1,
38.6,
483.1,
54.6
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[
487.4,
38.6,
550.2,
54.6
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[
305,
73.4,
375.3,
83.4
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[
305,
86.4,
375.8,
96.4
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[
305,
99.4,
375.9,
109.4
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[
305,
112.4,
375.7,
122.4
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[
305,
125.5,
375.4,
135.5
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[
305,
138.5,
383.1,
148.5
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[
305,
151.5,
383.1,
161.5
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[
305,
164.5,
382.6,
174.5
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[
305,
177.5,
382.6,
187.5
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[
305,
190.6,
390.3,
200.6
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[
305,
203.6,
375.4,
213.6
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[
305,
216.6,
383.2,
226.6
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[
305,
229.6,
383.2,
239.6
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305,
242.6,
382.6,
252.6
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[
305,
255.7,
382.6,
265.7
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305,
268.7,
390.3,
278.7
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305.1,
281.7,
375.4,
291.7
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305,
294.7,
375.3,
304.7
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[
305,
307.7,
375.3,
317.7
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[
305.1,
320.8,
375.9,
330.8
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[
305,
333.8,
375.9,
343.8
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[
305,
346.8,
375.7,
356.8
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[
305.1,
359.8,
375.4,
369.8
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[
305,
372.8,
375.2,
382.8
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[
305.1,
385.9,
375.2,
395.9
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[
305,
398.9,
375.8,
408.9
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[
305,
411.9,
375.8,
421.9
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[
305,
424.9,
375.7,
434.9
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[
305,
438,
375.3,
448
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"O5—C01—C03—C08",
"N1—C01—C03—C08",
"C08—C03—C04—C05",
"C01—C03—C04—C05",
"C03—C04—C05—C06",
"C04—C05—C06—C07",
"C05—C06—C07—C08",
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"C16—C17—C18—C19",
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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60.2,
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207.1,
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237.2,
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237.2,
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227.8,
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222.1,
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232.1,
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222.2,
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222.1,
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227.8,
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222.1,
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207.1,
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207.1,
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207.1,
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207.1,
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222.1,
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222.1,
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237.1,
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207.2,
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227.9,
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207.1,
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207,
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207.1,
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242.8,
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207.1,
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232.2,
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232.3,
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207.1,
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232.2,
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207.1,
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232.2,
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207.1,
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207.1,
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232.1,
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207.1,
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207.1,
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227.2,
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207.1,
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237.4,
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207.1,
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232.9,
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207.1,
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237.2,
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232.8,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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305,
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38.6,
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487.4,
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487.5,
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487.4,
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451.9,
99.4,
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487.7,
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451.9,
112.4,
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477,
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477,
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477.1,
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451.9,
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477.6,
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451.8,
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466.9,
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451.9,
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474.5,
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477,
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488.7,
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451.9,
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480,
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482.6,
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451.9,
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480,
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482.6,
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451.9,
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481.6,
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451.9,
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476.9,
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451.9,
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481.9,
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451.8,
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477.6,
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451.9,
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482.6,
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451.9,
294.7,
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482.2,
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451.9,
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471.9,
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483.6,
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451.8,
320.8,
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477.5,
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451.9,
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477.6,
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472,
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451.9,
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477.7,
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472,
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472.6,
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451.9,
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487.5,
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451.9,
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481.9,
411.9,
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451.9,
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470.1,
434.9
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472.6,
424.9,
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451.8,
438,
484.9,
448
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487.4,
438,
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448
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452,
451,
464.5,
461
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467,
451,
478.7,
461
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451.9,
464,
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474
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467.1,
464,
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474
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451.9,
477,
485,
487
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487.5,
477,
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487
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451.9,
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500
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472,
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500
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451.9,
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477.7,
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477.6,
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472,
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539.1
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472,
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477.5,
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451.9,
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477.7,
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451.9,
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472,
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451.9,
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464.4,
604.2
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466.9,
594.2,
478.6,
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451.8,
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485,
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487.5,
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504.2,
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451.9,
620.2,
480,
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482.6,
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451.9,
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472,
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451.9,
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481.9,
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498.6,
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451.9,
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487.5,
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451.9,
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477.5,
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451.9,
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466.9,
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451.8,
698.4,
479.3,
708.4
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481.8,
698.4,
498.5,
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60,
745.3,
75.5,
753.3
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77.8,
745.3,
97.6,
753.3
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99.7,
745.1,
123.7,
753.1
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125.9,
745.1,
140.9,
753.6
],
[
143,
745.1,
195.1,
753.1
],
[
522,
742.9,
550.2,
754.9
]
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90,
90,
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96,
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165,
166,
166,
167,
167,
168,
168,
169,
169,
170,
170,
171,
171,
172,
172,
173,
173,
174,
174,
175,
175,
176,
176,
177,
177,
178,
178,
179,
179,
180,
180,
181,
181,
182,
182,
183,
183,
184,
184,
185,
185,
186,
186,
187,
187,
188,
188,
189,
189,
190,
190,
191,
191,
192,
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193,
193,
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194,
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195,
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198
] | 33-3414120-9 |
[
"Acta",
"Crystallographica",
"Section",
"E",
"Structure",
"Reports",
"Online",
"ISSN",
"1600-5368",
"(N-Benzoyl-N0,N0-diphenylthioureato-",
"2",
"4",
"j",
"S,O)(g",
"-cycloocta-1,5-diene)-",
"rhodium(I)",
"Stefan",
"Warsink*",
"and",
"Andreas",
"Roodt",
"Department",
"of",
"Chemistry,",
"University",
"of",
"the",
"Free",
"State,",
"PO",
"Box",
"339,",
"Bloemfontein",
"9300,",
"South",
"Africa",
"Correspondence",
"e-mail:",
"2011009426@ufs4life.ac.za",
"Received",
"27",
"June",
"2012;",
"accepted",
"29",
"June",
"2012",
"Key",
"indicators:",
"single-crystal",
"X-ray",
"study;",
"T",
"=",
"100",
"K;",
"mean",
"(C–C)",
"=",
"0.003",
"A˚;",
"R",
"factor",
"=",
"0.028;",
"wR",
"factor",
"=",
"0.070;",
"data-to-parameter",
"ratio",
"=",
"18.7.",
"The",
"title",
"complex,",
"[Rh(C20H15N2OS)(C8H12)],",
"exhibits",
"an",
"essentially",
"square-planar",
"coordination",
"environment",
"around",
"the",
"RhI",
"atom,",
"which",
"bears",
"a",
"bidentate",
"cyclooctadiene",
"ligand",
"as",
"well",
"as",
"a",
"monoanionic",
"bidentate",
"benzoylthioureate",
"ligand.",
"The",
"RhI",
"atom,",
"the",
"S-",
"and",
"O-donor",
"atoms",
"and",
"the",
"alkene",
"centroids",
"of",
"the",
"cyclooctadiene",
"ligand",
"do",
"not",
"deviate",
"by",
"more",
"than",
"0.031",
"A˚",
"from",
"their",
"least",
"mean-squares",
"plane.",
"Related",
"literature",
"For",
"rhodium",
"complexes",
"containing",
"related",
"monoanionic",
"bidentate",
"ligands,",
"see:",
"Trzeciak",
"et",
"al.",
"(2004);",
"Roodt",
"et",
"al.",
"(2011);",
"Crous",
"et",
"al.",
"(2005);",
"Guiseppe",
"et",
"al.",
"(2011);",
"Venter",
"et",
"al.",
"(2009).",
"For",
"bidentate",
"thioureato",
"ligands,",
"see:",
"Sacht",
"et",
"al.",
"(2000a,b);",
"Kemp",
"et",
"al.",
"(1997).",
"For",
"RhI",
"complexes",
"bearing",
"cyclooctadiene",
"and",
"S,O-bidentate",
"ligands,",
"see:",
"Grim",
"et",
"al.",
"(1991);",
"Hesp",
"et",
"al.",
"(2007).",
"For",
"RhI",
"complexes",
"bearing",
"a",
"thio-",
"urea",
"ligand",
"and",
"cyclooctadiene,",
"see:",
"Kotze",
"et",
"al.",
"(2010);",
"Cauzzi",
"et",
"al.",
"(1995).",
"For",
"trisubstituted",
"thiourea",
"ligands,",
"see:",
"Hernandez",
"et",
"al.",
"(2003);",
"Arslan",
"et",
"al.",
"(2003).",
"Experimental",
"Crystal",
"data",
"[Rh(C20H15N2OS)(C8H12)]",
"Mr",
"=",
"542.50",
"Triclinic,",
"P1",
"a",
"=",
"9.8028",
"(4)",
"A˚",
"metal-organic",
"compounds",
"Z",
"=",
"2",
"Mo",
"K",
"radiation",
"=",
"0.84",
"mm",
"1",
"T",
"=",
"100",
"K",
"0.22",
"0.17",
"0.09",
"mm",
"12388",
"measured",
"reflections",
"5583",
"independent",
"reflections",
"5014",
"reflections",
"with",
"I",
">",
"2",
"(I)",
"Rint",
"=",
"0.025",
"298",
"parameters",
"H-atom",
"parameters",
"constrained",
"max",
"=",
"0.66",
"e",
"A˚",
"3",
"min",
"=",
"1.01",
"e",
"A˚",
"3",
"b",
"=",
"11.2293",
"(5)",
"A˚",
"c",
"=",
"11.5316",
"(5)",
"A˚",
"=",
"90.408",
"(2)",
"=",
"91.684",
"(2)",
"=",
"112.1831",
"(18)",
"V",
"=",
"1174.69",
"(9)",
"A˚3",
"Data",
"collection",
"Bruker",
"X8",
"APEXII",
"4K",
"KappaCCD",
"diffractometer",
"Absorption",
"correction:",
"multi-scan",
"(SADABS;",
"Bruker,",
"2007)",
"Tmin",
"=",
"0.843,",
"Tmax",
"=",
"0.927",
"Refinement",
"R[F",
"2",
">",
"2",
"(F",
"2)]",
"=",
"0.028",
"wR(F",
"2)",
"=",
"0.07",
"S",
"=",
"1.04",
"5583",
"reflections",
"Table",
"1",
"Selected",
"bond",
"lengths",
"(A˚",
").",
"Rh1—O5",
"Rh1—C21",
"Rh1—C22",
"Rh1—C25",
"Rh1—C26",
"2.0537",
"(16)",
"2.116",
"(2)",
"2.131",
"(2)",
"2.148",
"(2)",
"2.155",
"(2)",
"Rh1—S1",
"C01—O5",
"C01—N1",
"C02—N1",
"C02—S1",
"2.2942",
"(10)",
"1.263",
"(2)",
"1.330",
"(3)",
"1.346",
"(3)",
"1.726",
"(2)",
"Data",
"collection:",
"APEX2",
"(Bruker,",
"2007);",
"cell",
"refinement:",
"SAINT-",
"Plus",
"(Bruker,",
"2007);",
"data",
"reduction:",
"SAINT-Plus;",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXS97",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXL97",
"(Sheldrick,",
"2008);",
"molecular",
"graphics:",
"Mercury",
"(Macrae",
"et",
"al.,",
"2008);",
"software",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"WinGX",
"(Farrugia,",
"1999).",
"The",
"authors",
"thank",
"SASOL,",
"the",
"South",
"African",
"NRF",
"and",
"THRIP,",
"the",
"University",
"of",
"the",
"Free",
"State",
"Research",
"Fund",
"and",
"the",
"UFS",
"Materials",
"and",
"Nanosciences",
"SStrategic",
"Research",
"Cluster",
"initiative",
"for",
"financial",
"support.",
"The",
"views",
"expressed",
"do",
"not",
"necessarily",
"represent",
"those",
"of",
"the",
"NRF.",
"Supplementary",
"data",
"and",
"figures",
"for",
"this",
"paper",
"are",
"available",
"from",
"the",
"IUCr",
"electronic",
"archives",
"(Reference:",
"WM2654).",
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"H.,",
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"Organometallics,",
"26,",
"5430–5437.",
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"m1053"
] | [
[
44.8,
71,
58.1,
78
],
[
60.5,
71,
111.9,
78
],
[
114.2,
71,
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313.8,
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344.9,
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365.8,
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383,
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313.8,
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327.2,
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345.5,
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392.9,
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417.9,
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414.4,
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414.4,
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414.4,
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448.3,
304.3,
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448.3,
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448.3,
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448.3,
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448.3,
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530.9,
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552.4,
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385,
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450.7,
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538.6,
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491.8,
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313.8,
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338.2,
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376.3,
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424.1,
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467.3,
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492.8,
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313.8,
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380.5,
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313.8,
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323.8,
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339.6,
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343.8,
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313.8,
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410.5,
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484,
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549.8,
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332.1,
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356,
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399.7,
465.5,
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420.2,
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480.5,
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521.5,
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526.9,
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313.8,
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345.5,
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383.6,
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434.2,
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469.9,
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512.3,
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554.4,
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330.4,
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377.5,
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419,
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471.1,
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313.8,
515.6,
366.1,
524.1
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369.8,
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384.8,
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388.4,
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404.8,
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431.3,
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445.1,
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533.6,
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553.8,
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313.8,
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533.6
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334.7,
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371.2,
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402,
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533.6
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445.3,
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313.8,
552.1,
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562.5
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567.5,
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340,
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349.8,
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352.1,
567.3,
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362.9,
567.5,
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377.6,
567.5,
384.9,
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387.3,
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395.8,
567.3,
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405.4,
567.3,
414.9,
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414.9,
567.5,
416.8,
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419.1,
567.5,
426.2,
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428.6,
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453.5,
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468.4,
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470.8,
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489.5,
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491.9,
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506.5,
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508.8,
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545,
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313.8,
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341.9,
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369.4,
576.4,
396.8,
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401.7,
576.4,
441.8,
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446.8,
576.5,
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463.8,
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496.9,
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501.8,
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529.9,
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551,
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321.8,
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593.4
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354,
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388.7,
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391.1,
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313.8,
594.4,
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602.4
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339.9,
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351.5,
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391.4,
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404.3,
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437.5,
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439.9,
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449.1,
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451.5,
594.4,
479.4,
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481.8,
594.4,
491,
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493.4,
594.4,
529.9,
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532.2,
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542.1,
602.4
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544.5,
594.4,
564.9,
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321.8,
603.4,
330.6,
611.4
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333,
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339.1,
611.4
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341.5,
603.4,
366.8,
611.4
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369.2,
603.4,
376.8,
611.4
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379.2,
603.4,
401.8,
611.4
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404.1,
603.3,
409.2,
611.3
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411.6,
603.3,
449.7,
611.3
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452.1,
603.3,
472.9,
611.3
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475.2,
603.4,
488.2,
611.4
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490.6,
603.4,
518.5,
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313.8,
612.3,
334.6,
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336.7,
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346.2,
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348.2,
612.3,
364.9,
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366.9,
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377.5,
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379.6,
612.3,
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403.7,
612.3,
412.9,
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415,
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439.7,
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441.8,
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450.4,
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452.5,
612.3,
490.4,
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492.5,
612.3,
501.2,
620.3
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503.3,
612.3,
528.7,
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530.6,
612.3,
537,
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539,
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564.9,
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321.8,
621.3,
330.4,
629.3
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332.8,
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350.8,
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353.1,
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360.5,
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362.9,
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369,
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371.5,
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394,
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396.3,
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404.4,
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406.8,
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429.3,
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431.7,
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454,
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456.3,
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476.8,
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479.2,
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489,
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491.4,
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526.7,
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313.8,
630.3,
342.8,
638.2
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345.2,
630.3,
352,
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354.4,
630.3,
358.8,
638.2
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361.2,
630.3,
383.8,
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386.1,
630.2,
391.3,
638.1
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393.7,
630.2,
411.7,
638.1
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414,
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432.8,
638.1
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435.1,
630.3,
444.4,
638.3
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446.8,
630.3,
474.7,
638.2
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313.8,
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"C.",
"F.,",
"Bruno,",
"I.",
"J.,",
"Chisholm,",
"J.",
"A.,",
"Edgington,",
"P.",
"R.,",
"McCabe,",
"P.,",
"Pidcock,",
"E.,",
"Rodriguez-Monge,",
"L.,",
"Taylor,",
"R.,",
"van",
"de",
"Streek,",
"J.",
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"Wood,",
"P.",
"A.",
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"J.",
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"Cryst.",
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"Roodt,",
"A.,",
"Visser,",
"H.",
"G.",
"&",
"Brink,",
"A.",
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"Rev.",
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"Sacht,",
"C.",
"I.,",
"Datt,",
"M.",
"S.,",
"Otto,",
"S.",
"&",
"Roodt,",
"A.",
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"J.",
"Chem.",
"Soc.",
"Dalton",
"Trans.",
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"Sacht,",
"C.",
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"M.",
"S.,",
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"&",
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"A.",
"(2000b).",
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"Chem.",
"Soc.",
"Dalton",
"Trans.",
"pp.",
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"Sheldrick,",
"G.",
"M.",
"(2008).",
"Acta",
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"A.",
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"B.,",
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"J.",
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"da",
"Silva,",
"M.",
"F.",
"C.",
"&",
"Pombeiro,",
"A.",
"J.",
"L.",
"(2004).",
"Eur.",
"J.",
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"pp.",
"1411–1419.",
"Venter,",
"J.",
"A.,",
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"W.,",
"Visser,",
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"G.",
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"Muller,",
"T.",
"J.",
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232.6,
97.7,
246.7,
105.7
],
[
249.1,
97.8,
258.4,
105.8
],
[
260.8,
97.8,
288.7,
105.8
],
[
44.8,
106.8,
64.5,
114.8
],
[
67,
106.8,
74,
114.8
],
[
76.5,
106.8,
83.1,
114.8
],
[
85.6,
106.8,
102.3,
114.8
],
[
104.8,
106.8,
113.6,
114.8
],
[
116.2,
106.8,
123.6,
114.8
],
[
126.1,
106.8,
142.9,
114.8
],
[
145.5,
106.8,
151,
114.8
],
[
153.5,
106.8,
159.7,
114.8
],
[
162.3,
106.8,
184.8,
114.8
],
[
187.3,
106.8,
195.4,
114.8
],
[
197.9,
106.7,
224.1,
114.8
],
[
226.7,
106.7,
231.9,
114.7
],
[
234.4,
106.7,
255.1,
114.7
],
[
257.7,
106.7,
271.1,
114.7
],
[
273.6,
106.7,
295.9,
114.7
],
[
52.8,
115.7,
73.3,
123.7
],
[
75.6,
115.8,
85.5,
123.7
],
[
87.9,
115.8,
112.1,
123.7
],
[
313.8,
70.9,
333.4,
78.9
],
[
336,
70.9,
342.9,
78.9
],
[
345.5,
70.9,
352,
78.9
],
[
354.6,
70.9,
371.2,
78.9
],
[
373.7,
70.9,
382.5,
78.9
],
[
385,
70.9,
392.4,
78.9
],
[
394.9,
70.9,
411.7,
78.9
],
[
414.3,
70.9,
419.8,
78.9
],
[
422.3,
70.9,
428.4,
78.9
],
[
431,
70.9,
453.5,
78.9
],
[
456,
70.9,
464.1,
78.9
],
[
466.6,
70.8,
493.3,
78.9
],
[
495.8,
70.8,
500.9,
78.8
],
[
503.4,
70.8,
524.2,
78.8
],
[
526.7,
70.8,
540.1,
78.8
],
[
542.6,
70.8,
564.9,
78.8
],
[
321.8,
79.8,
342.3,
87.8
],
[
344.6,
79.9,
354.5,
87.9
],
[
356.9,
79.9,
392.2,
87.9
],
[
313.8,
88.8,
346.3,
96.8
],
[
348.7,
88.8,
356,
96.8
],
[
358.4,
88.8,
367.2,
96.8
],
[
369.6,
88.8,
392.1,
96.8
],
[
394.5,
88.8,
409.5,
96.7
],
[
411.8,
88.8,
430.6,
96.7
],
[
432.9,
88.8,
448.4,
96.8
],
[
450.8,
88.8,
478.7,
96.8
],
[
313.8,
97.8,
342.9,
105.8
],
[
344.9,
97.8,
352.9,
105.8
],
[
354.8,
97.8,
365.5,
105.8
],
[
367.4,
97.8,
389.4,
105.8
],
[
391.3,
97.8,
399.7,
105.8
],
[
401.6,
97.8,
425.3,
105.8
],
[
427.2,
97.8,
436.1,
105.8
],
[
438.1,
97.8,
476.2,
105.8
],
[
478.1,
97.8,
482.5,
105.8
],
[
484.5,
97.8,
490.8,
105.8
],
[
492.7,
97.8,
517.4,
105.8
],
[
519.4,
97.8,
527.2,
105.8
],
[
529.2,
97.8,
546.7,
105.8
],
[
548.6,
97.8,
557.4,
105.8
],
[
559.3,
97.8,
564.9,
105.8
],
[
321.8,
106.8,
328.8,
114.8
],
[
331.1,
106.8,
337.3,
114.8
],
[
339.6,
106.8,
372.7,
114.8
],
[
375.1,
106.8,
383.1,
114.8
],
[
385.5,
106.8,
389.9,
114.8
],
[
392.4,
106.8,
399.2,
114.8
],
[
401.6,
106.8,
424.1,
114.8
],
[
426.4,
106.7,
440.6,
114.7
],
[
443,
106.7,
448.1,
114.7
],
[
450.5,
106.7,
470.2,
114.7
],
[
472.5,
106.7,
493.3,
114.7
],
[
495.6,
106.8,
505.5,
114.8
],
[
507.9,
106.8,
543.2,
114.8
],
[
313.8,
115.8,
337.7,
123.7
],
[
339.6,
115.8,
344.1,
123.7
],
[
346.2,
115.8,
356,
123.7
],
[
358,
115.8,
382.6,
123.7
],
[
384.6,
115.8,
394.8,
123.7
],
[
396.7,
115.8,
418.5,
123.7
],
[
420.5,
115.8,
428.5,
123.7
],
[
430.5,
115.8,
437.9,
123.7
],
[
439.9,
115.8,
446,
123.7
],
[
448,
115.8,
471.6,
123.7
],
[
473.6,
115.8,
479.7,
123.7
],
[
481.7,
115.8,
486.2,
123.7
],
[
488.2,
115.8,
510.7,
123.7
],
[
512.7,
115.7,
527.6,
123.7
],
[
529.6,
115.7,
548.4,
123.7
],
[
550.3,
115.8,
564.9,
123.8
],
[
321.8,
124.7,
344.7,
132.7
],
[
44.8,
762.1,
81.1,
774.1
],
[
93,
764.9,
120.9,
772.9
],
[
123.5,
764.9,
136.2,
772.9
],
[
138.8,
764.9,
159,
772.9
],
[
171.6,
764.9,
260.1,
773.7
],
[
426.8,
764.9,
442.4,
772.9
],
[
445,
764.9,
464.5,
772.9
],
[
467.1,
764.9,
491.6,
772.9
],
[
494.2,
764.9,
509.4,
773.1
],
[
512.1,
764.9,
564.9,
772.9
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[
"supplementary",
"materials",
"supplementary",
"materials",
"Acta",
"Cryst.",
"(2012).",
"E68,",
"m1053–m1054",
"[doi:10.1107/S1600536812029753]",
"(N-Benzoyl-N′,N′-diphenylthioureato-κ2S,O)(η4-cycloocta-1,5-diene)rhodium(I)",
"Stefan",
"Warsink",
"and",
"Andreas",
"Roodt",
"Comment",
"Rhodium",
"complexes",
"bearing",
"bidentate",
"ligands",
"that",
"bond",
"through",
"σ-interactions,",
"such",
"as",
"β-diketonates",
"and",
"8-hydroxy-",
"quinolates",
"are",
"well",
"known",
"(Trzeciak",
"et",
"al.,",
"2004;",
"Guiseppe",
"et",
"al.,",
"2011).",
"These",
"bidentate",
"ligands",
"are",
"compatible",
"with",
"a",
"wide",
"range",
"of",
"other",
"ligands",
"such",
"as",
"carbonyls",
"and",
"phosphines",
"(Crous",
"et",
"al.,",
"2005;",
"Venter",
"et",
"al.,",
"2009;",
"Roodt",
"et",
"al.,",
"2011).",
"Also",
"regularly",
"employed",
"are",
"thioureato",
"ligands",
"(Sacht",
"et",
"al.,",
"2000a,b;",
"Kemp",
"et",
"al.,",
"1997).",
"The",
"title",
"compound",
"[Rh(C8H12)(C20H15N2OS)],",
"(I),",
"bears",
"a",
"benzoyl-functionalized",
"thioureato",
"moiety",
"(Arslan",
"et",
"al.,",
"2003),",
"which",
"can",
"coordinate",
"as",
"a",
"mono-",
"or",
"a",
"bidentate",
"ligand,",
"depending",
"on",
"the",
"metal",
"and",
"the",
"other",
"ligands",
"present.",
"With",
"this",
"specific",
"ligand",
"class,",
"it",
"was",
"found",
"that",
"the",
"peripheral",
"substitution",
"pattern",
"significantly",
"influences",
"the",
"coordination",
"behaviour.",
"When",
"an",
"N,N′,N′-trisubstituted",
"thiourea",
"ligand",
"was",
"employed,",
"as",
"is",
"the",
"case",
"in",
"this",
"study,",
"the",
"thiourea",
"coordinates",
"as",
"a",
"monoanionic",
"bidentate",
"ligand,",
"whereas",
"an",
"N,N′-disubstituted",
"thiourea",
"coordinates",
"only",
"through",
"its",
"sulfur-atom",
"as",
"a",
"neutral",
"monodentate",
"ligand",
"which",
"is",
"stabilized",
"through",
"intramolecular",
"hydrogen",
"bonding",
"(Cauzzi",
"et",
"al.,",
"1995;",
"Kotze",
"et",
"al.,",
"2010).",
"One",
"of",
"these",
"hydrogen",
"bonds",
"ensures",
"that",
"the",
"sulfur",
"and",
"oxygen",
"atoms",
"are",
"in",
"a",
"mutual",
"trans-",
"position,",
"which",
"stabilizes",
"the",
"pre-ligand",
"in",
"such",
"a",
"way",
"that",
"bidentate",
"coordination",
"is",
"prevented.",
"In",
"the",
"trisubstituted",
"variation",
"used",
"in",
"this",
"study,",
"this",
"intramolecular",
"interaction",
"is",
"not",
"possible",
"(Hernandez",
"et",
"al.,",
"2003),",
"which",
"enables",
"the",
"ligand",
"to",
"coordinate",
"through",
"its",
"sulfur",
"and",
"oxygen",
"atoms",
"simultaneously.",
"This",
"structural",
"report",
"is",
"only",
"the",
"third",
"in",
"which",
"a",
"rhodium",
"complex",
"bears",
"both",
"cyclooctadiene",
"and",
"S,O-bidentate",
"ligands",
"(Grim",
"et",
"al.,",
"1991;",
"Hesp",
"et",
"al.,",
"2007).",
"The",
"geometric",
"parameters",
"show",
"that",
"the",
"rhodium(I)",
"atom",
"in",
"the",
"title",
"compound",
"has",
"an",
"essentially",
"square",
"planar",
"coordination",
"sphere.",
"The",
"deviation",
"of",
"the",
"rhodium",
"ion",
"from",
"the",
"least",
"mean",
"squares",
"plane,",
"defined",
"by",
"the",
"rhodium,",
"oxygen",
"and",
"sulfur",
"atoms",
"and",
"the",
"centroids",
"of",
"the",
"cyclooctadiene",
"alkene",
"bonds,",
"is",
"0.001",
"Å.",
"The",
"donor",
"atoms",
"of",
"the",
"thioureato",
"ligand",
"and",
"the",
"centroids",
"do",
"not",
"deviate",
"more",
"than",
"0.031",
"and",
"0.011",
"Å,",
"respectively.",
"The",
"S,O-ligand",
"exhibits",
"a",
"bite",
"angle",
"of",
"92.60",
"(5)°,",
"and",
"the",
"cyclooctadiene",
"ligand",
"shows",
"a",
"bite",
"angle",
"of",
"87.90",
"(8)°.",
"The",
"bond",
"lengths",
"of",
"the",
"ligands",
"to",
"rhodium",
"are",
"all",
"within",
"the",
"expected",
"range",
"for",
"a",
"compound",
"of",
"this",
"type.",
"The",
"monoanionic",
"ligand",
"shows",
"electron",
"delocalization",
"so",
"that",
"the",
"bond",
"lengths",
"fall",
"between",
"those",
"of",
"single",
"and",
"double",
"C—O,",
"C—S",
"and",
"C—N",
"bonds.",
"There",
"are",
"no",
"significant",
"intermolecular",
"interactions.",
"Experimental",
"The",
"title",
"compound",
"was",
"prepared",
"by",
"adding",
"0.4",
"mmol",
"of",
"N-benzoyl-N,N′-diphenyl",
"thiourea",
"to",
"a",
"suspension",
"of",
"0.2",
"mmol",
"[RhCl(cod)]2",
"(cod",
"is",
"cyclooctadiene)",
"in",
"5",
"ml",
"of",
"dichloromethane.",
"The",
"orange",
"suspension",
"changed",
"into",
"an",
"orange",
"solution,",
"from",
"which",
"a",
"yellow",
"precipitate",
"formed.",
"After",
"one",
"hour",
"of",
"stirring,",
"the",
"yellow",
"solid",
"was",
"isolated",
"by",
"filtration",
"with",
"a",
"yield",
"of",
"197",
"mg",
"(90%,",
"0.36",
"mmol).",
"1H",
"NMR",
"(300",
"MHz,",
"CDCl3):",
"δ",
"7.66",
"(d,",
"3J(HH)",
"=",
"7.4",
"Hz,",
"2H,",
"o-benzoyl-H),",
"7.5–7.2",
"(m,",
"13H,",
"2x",
"Ph,",
"benzoyl),",
"4.71",
"(m,",
"2H,",
"cod-alkene),",
"3.84",
"(m,",
"2H,",
"cod-alkene),",
"2.6–2.4",
"(m,",
"4H,",
"cod-alkane),",
"2.1–1.9",
"(m,",
"4H,",
"cod-alkane).",
"Yellow",
"crystals",
"of",
"(I)",
"were",
"obtained",
"by",
"slow",
"evaporation",
"of",
"a",
"dichloromethane",
"solution.",
"Acta",
"Cryst.",
"(2012).",
"E68,",
"m1053–m1054",
"sup-1"
] | [
[
382.1,
38.6,
483.1,
54.6
],
[
487.4,
38.6,
550.2,
54.6
],
[
60,
76.7,
188.4,
96.7
],
[
194,
76.7,
274,
96.7
],
[
60,
131,
78.3,
141
],
[
80.8,
131,
105,
141
],
[
107.5,
131.1,
136.8,
141.1
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94.2,
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205.7,
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217,
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168,
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233.5,
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309,
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324.3,
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417.7,
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511,
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82,
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106.8,
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117.6,
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140.8,
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172.2,
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204,
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243,
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262.5,
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310.2,
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349.6,
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428.5,
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496.2,
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162.1,
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251.6,
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289.4,
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342.5,
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379.3,
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66,
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102.2,
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147.1,
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294,
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501.8,
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88.4,
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223.4,
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234.3,
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241.2,
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280.5,
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310.6,
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423.9,
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77,
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189,
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232.4,
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481,
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104.3,
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230.3,
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293.3,
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311.3,
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376,
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410.5,
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420.9,
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60,
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108.9,
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119.7,
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126.7,
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181.5,
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220.8,
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250.9,
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286.1,
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298,
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408.7,
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457.5,
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477.8,
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120,
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127,
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157.3,
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239.2,
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266.3,
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272.9,
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275.5,
369.5,
313.8,
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316.3,
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350,
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411,
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451.3,
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520.1,
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529.9,
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60,
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395
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85.3,
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136.8,
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165.1,
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218.2,
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258.5,
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285,
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395
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317.6,
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395
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335.2,
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349.9,
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392.8,
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466,
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395
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476.3,
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483.3,
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513.7,
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60,
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97.3,
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124.3,
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164.1,
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222.5,
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232.8,
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253.7,
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260.6,
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279.8,
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294.8,
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297.4,
400.5,
334.2,
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336.7,
400.5,
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389.9,
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396.6,
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399.1,
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454.5,
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469.3,
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521.8,
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60,
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95.6,
426.1
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98.2,
416.1,
116.5,
426.1
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119.1,
416.1,
126.8,
426.1
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129.4,
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143.9,
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146.4,
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189.5,
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248,
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250.5,
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295.9,
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305.1,
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320.4,
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353.2,
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355.8,
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404.9,
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426
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414.6,
416,
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429.9,
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458.3,
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482.8,
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485.3,
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517.8,
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530,
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60,
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85,
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87.5,
431.6,
95.4,
441.6
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97.9,
431.6,
140.4,
441.6
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142.9,
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441.6
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176.6,
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441.6
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214.5,
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231.5,
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263.5,
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290,
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354.9,
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375.1,
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431.6,
439.6,
441.6
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442.2,
431.6,
448.9,
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451.4,
431.6,
469.2,
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471.7,
431.6,
483.9,
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486.5,
431.6,
505.4,
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507.9,
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518.2,
431.6,
542.8,
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60,
447.1,
64.4,
457.1
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67,
447.1,
101,
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103.5,
447.1,
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140.5,
447.1,
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457.1
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164.2,
447.1,
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184.6,
447.1,
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457.1
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247.3,
447.1,
261.7,
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264.3,
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319.1,
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321.6,
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353.1,
447.1,
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380,
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405,
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430.3,
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453.4,
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463.1,
447.1,
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478.4,
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66,
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81.6,
472.6
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84.1,
462.6,
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126.8,
462.6,
170.8,
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173.3,
462.6,
194.4,
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196.9,
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214.5,
462.6,
226.8,
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229.3,
462.6,
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275.8,
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298.4,
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308.8,
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323.5,
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341.7,
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386.5,
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414.4,
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459.1,
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487.8,
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60,
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488.1
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113.3,
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144.3,
478.1,
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488.1
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162.4,
478.1,
199.7,
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202.2,
478.1,
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488.1
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213,
478.1,
225.3,
488.1
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172.9,
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202.9,
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244,
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279.1,
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243.9,
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273.9,
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244,
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274,
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244,
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274,
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244,
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274,
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244,
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274.1,
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244,
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274,
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244,
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274,
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274.2,
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244,
318,
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273.6,
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244,
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274,
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244,
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244,
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274,
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274,
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273.9,
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244,
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274.1,
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244,
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274,
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244,
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244,
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244,
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244,
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274,
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244,
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244,
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274,
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244,
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274,
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274,
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274,
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274,
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274,
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244,
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244.1,
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274.2,
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60,
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102.2,
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104.7,
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150.3,
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152.8,
646.4,
164.7,
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167.3,
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60.2,
668,
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678
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60.2,
681,
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691
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60.2,
694,
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704
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60.2,
707,
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717
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60,
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77.8,
745.3,
97.6,
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99.7,
745.1,
123.7,
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125.9,
745.1,
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143,
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207.1,
668,
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678
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237.2,
668,
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207.1,
681,
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231.8,
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207.1,
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232.2,
694,
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207.1,
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232.2,
707,
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305,
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305,
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305,
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319.6,
73.4,
352.7,
83.4
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319.5,
86.4,
347,
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319.6,
99.4,
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109.4
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354.7,
99.4,
371.4,
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319.7,
112.4,
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122.4
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354.8,
112.4,
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319.6,
125.5,
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135.5
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354.6,
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319.6,
138.5,
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148.5
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354.7,
138.5,
366.4,
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315.2,
184.9,
328.4,
195
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315.3,
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347.8,
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350.3,
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362,
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315.2,
213.8,
342.7,
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345.2,
213.8,
356.9,
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315.2,
226.8,
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345.3,
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357,
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315.2,
239.9,
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249.9
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345.3,
239.9,
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315.2,
252.9,
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345.3,
252.9,
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315.2,
265.9,
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345.3,
265.9,
357,
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315.2,
278.9,
342.7,
288.9
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345.3,
278.9,
356.9,
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315.2,
291.9,
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301.9
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345.2,
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315.2,
305,
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315
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345.2,
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315
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315.2,
318,
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328
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345.2,
318,
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328
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315.2,
331,
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341
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345.3,
331,
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341
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315.2,
344,
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354
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345.3,
344,
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354
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315.2,
357,
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367
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345.1,
357,
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367
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315.2,
370.1,
342.7,
380.1
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345.2,
370.1,
356.8,
380.1
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315.2,
383.1,
342.7,
393.1
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345.2,
383.1,
356.9,
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315.2,
396.1,
342.7,
406.1
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345.2,
396.1,
356.9,
406.1
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315.2,
409.1,
342.7,
419.1
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345.3,
409.1,
356.9,
419.1
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315.2,
422.1,
342.7,
432.1
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345.2,
422.1,
361.9,
432.1
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315.2,
435.2,
342.7,
445.2
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345.2,
435.2,
361.9,
445.2
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315.2,
448.2,
342.7,
458.2
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345.3,
448.2,
356.9,
458.2
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315.2,
461.2,
342.7,
471.2
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345.3,
461.2,
356.9,
471.2
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315.2,
474.2,
342.6,
484.2
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345.2,
474.2,
356.8,
484.2
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315.2,
487.2,
342.7,
497.2
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345.3,
487.2,
356.9,
497.2
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315.2,
500.3,
342.7,
510.3
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345.2,
500.3,
356.8,
510.3
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315.2,
513.3,
342.7,
523.3
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345.3,
513.3,
356.9,
523.3
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315.2,
526.3,
342.6,
536.3
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345.2,
526.3,
356.8,
536.3
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315.2,
539.3,
342.7,
549.3
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345.2,
539.3,
356.9,
549.3
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315.2,
552.4,
342.7,
562.4
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345.3,
552.4,
361.9,
562.4
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315.2,
565.4,
342.7,
575.4
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345.3,
565.4,
361.9,
575.4
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315.2,
578.4,
342.7,
588.4
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345.3,
578.4,
356.9,
588.4
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315.2,
591.4,
342.7,
601.4
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345.3,
591.4,
356.9,
601.4
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315.2,
604.4,
342.7,
614.4
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345.2,
604.4,
356.9,
614.4
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315.3,
617.5,
342.7,
627.5
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345.2,
617.5,
356.9,
627.5
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382.1,
38.6,
483.1,
54.6
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487.4,
38.6,
550.2,
54.6
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417.5,
73.4,
445,
83.4
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417.4,
86.4,
445,
96.4
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417.5,
99.4,
445,
109.4
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447.5,
99.4,
459.2,
109.4
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417.5,
112.4,
445.1,
122.4
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447.6,
112.4,
459.3,
122.4
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417.5,
125.5,
445,
135.5
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447.5,
125.5,
459.2,
135.5
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417.5,
138.5,
450,
148.5
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452.5,
138.5,
468.8,
148.5
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386.4,
184.9,
399.5,
195
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386.4,
200.8,
424.6,
210.8
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427.2,
200.8,
438.8,
210.8
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386.4,
213.8,
419.5,
223.8
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[
422,
213.8,
433.6,
223.8
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386.4,
226.8,
419.5,
236.8
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422.1,
226.8,
433.7,
236.8
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386.3,
239.9,
419.5,
249.9
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422.1,
239.9,
433.7,
249.9
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386.4,
252.9,
419.5,
262.9
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422.1,
252.9,
433.8,
262.9
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386.4,
265.9,
419.5,
275.9
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422.1,
265.9,
433.8,
275.9
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386.4,
278.9,
419.6,
288.9
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422.1,
278.9,
438.8,
288.9
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386.4,
291.9,
419.5,
301.9
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[
422,
291.9,
433.7,
301.9
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[
386.4,
305,
419.5,
315
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[
422,
305,
433.6,
315
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[
386.3,
318,
419,
328
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[
421.6,
318,
433.2,
328
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[
386.4,
331,
413.8,
341
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[
416.4,
331,
428.1,
341
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[
386.4,
344,
413.9,
354
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[
416.5,
344,
428.1,
354
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[
386.3,
357,
413.8,
367
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[
416.3,
357,
428,
367
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386.4,
370.1,
419.5,
380.1
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[
422,
370.1,
433.7,
380.1
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[
386.4,
383.1,
419.5,
393.1
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[
422,
383.1,
433.6,
393.1
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[
386.4,
396.1,
413.8,
406.1
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[
416.3,
396.1,
428,
406.1
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[
386.4,
409.1,
419.5,
419.1
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[
422,
409.1,
433.7,
419.1
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[
386.3,
422.1,
413.9,
432.1
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[
416.4,
422.1,
428,
432.1
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[
386.4,
435.2,
413.8,
445.2
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[
416.4,
435.2,
428.1,
445.2
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[
386.4,
448.2,
419.6,
458.2
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[
422.2,
448.2,
433.8,
458.2
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[
386.4,
461.2,
413.8,
471.2
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[
416.4,
461.2,
428,
471.2
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[
386.3,
474.2,
419.4,
484.2
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[
422,
474.2,
433.6,
484.2
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[
386.4,
487.2,
419.5,
497.2
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[
422,
487.2,
433.6,
497.2
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[
386.3,
500.3,
419.5,
510.3
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[
422,
500.3,
433.6,
510.3
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[
386.4,
513.3,
419.6,
523.3
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[
422.1,
513.3,
433.7,
523.3
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[
386.4,
526.3,
419.5,
536.3
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[
422.1,
526.3,
433.7,
536.3
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[
386.4,
539.3,
413.8,
549.3
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[
416.4,
539.3,
428,
549.3
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[
386.5,
552.4,
414,
562.4
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[
416.5,
552.4,
428.1,
562.4
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[
386.4,
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107.7,
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118.3,
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120.8,
339.3,
126.4,
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91,
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418.4
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419.9,
92.2,
429.9
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419.9,
114.8,
429.9
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117.4,
419.9,
131.3,
429.9
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133.8,
419.9,
169,
429.9
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171.5,
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245.6,
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431.5,
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441.5
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91.4,
431.5,
125.5,
441.5
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89.3,
459
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382.1,
38.6,
483.1,
54.6
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487.4,
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550.2,
54.6
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73.4,
310.2,
83.7
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312.7,
73.4,
318.3,
83.4
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320.8,
73.4,
343.4,
83.4
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346,
73.4,
359.9,
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362.4,
73.2,
376.6,
83.4
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300,
84.9,
313.9,
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316.5,
84.9,
328.4,
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330.9,
84.9,
369.1,
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371.6,
84.9,
375.9,
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378.4,
84.9,
384.1,
94.9
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386.6,
84.9,
419,
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421.5,
84.9,
428.8,
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316.7,
106.4
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319.2,
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385.3,
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387.8,
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315.6,
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316.4,
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336.5,
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334.6,
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361.8,
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164
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348.3,
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356.4,
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367.4,
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317.5,
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325.7,
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344.8,
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361.3,
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312.6,
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315.1,
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302.8,
289.2
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305.3,
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349.1,
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344.9,
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367.5,
316.3,
381.4,
326.3
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384,
316.3,
419,
326.3
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421.5,
316.3,
461.9,
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464.5,
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494,
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300,
339.3,
340,
349.3
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[
342.6,
339.3,
356.5,
349.3
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[
359,
339.3,
394.1,
349.3
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396.7,
339.3,
428.3,
349.3
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[
430.8,
339.3,
450.3,
349.3
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[
306,
350.8,
359.3,
360.8
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[
361.8,
350.8,
379.6,
360.8
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[
300,
362.3,
330.6,
372.3
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[
333.2,
362.3,
377.3,
372.3
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[
379.8,
362.3,
426,
372.3
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[
300,
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306.7,
383.8
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[
309.2,
373.9,
314.8,
383.9
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317.3,
373.7,
354.9,
384.1
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[
357.4,
373.9,
363.1,
383.9
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365.6,
373.7,
408.8,
383.9
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411.3,
373.9,
416.9,
383.9
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[
419.5,
373.8,
456.4,
383.9
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306,
385.4,
330.5,
395.4
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333,
385.4,
339.1,
395.4
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341.6,
385.4,
347.3,
395.4
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349.8,
385.2,
365.2,
395.7
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367.6,
385.4,
373.3,
395.4
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[
375.8,
385.2,
403.5,
395.7
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300,
396.9,
330.9,
407.2
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333.4,
396.9,
339,
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341.5,
396.9,
364,
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300,
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321.4,
418.7
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323.8,
408.4,
329.5,
418.4
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332,
408.4,
349.5,
418.4
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352,
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356.4,
418.4
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358.9,
408.3,
372.5,
418.4
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300,
419.9,
320.4,
430.2
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322.8,
419.9,
328.4,
429.9
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331,
419.9,
354.1,
429.9
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356.6,
419.9,
361,
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363.6,
419.8,
377.2,
429.9
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60.2,
464.5,
119.7,
474.9
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[
122,
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137.6,
474.5
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140.1,
464.5,
174.6,
474.5
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177.1,
464.5,
193.8,
474.5
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196.4,
464.5,
212,
474.5
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214.5,
464.5,
250.8,
474.5
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253.3,
464.5,
263.4,
474.5
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265.9,
464.5,
270.3,
474.5
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272.8,
464.5,
300.6,
474.5
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303.1,
464.5,
315.3,
474.5
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317.3,
464.5,
345.7,
474.5
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348.2,
464.5,
353.2,
474.5
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355.8,
464.5,
363,
474.5
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365.5,
464.5,
391.8,
474.5
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394.3,
464.5,
414.9,
474.5
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417.5,
464.5,
474.7,
474.5
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477.2,
464.5,
498.9,
474.5
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501.4,
464.5,
510.9,
474.5
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60.2,
476,
96.4,
486
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98.9,
476,
116.7,
486
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119.2,
476,
127.6,
486
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130.1,
476,
140.1,
486
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142.6,
476,
175.2,
486
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177.2,
476,
184.4,
486
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186.4,
476,
204.2,
486
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206.7,
476,
215,
486
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217.6,
476,
237.2,
486
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239.7,
476,
267,
486
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269.5,
476,
285.1,
486
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287.6,
476,
323.8,
486
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326.3,
476,
344.2,
486
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346.7,
476,
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486
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353.7,
476,
377.1,
486
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379.6,
476,
402.4,
486
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404.9,
476,
413.3,
486
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415.8,
476,
432.4,
486
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434.9,
476,
470,
486
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[
472.6,
476,
482.6,
486
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485.1,
476,
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486
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495.4,
476,
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486
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[
502.9,
476,
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486
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511,
476,
537.6,
486
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60.2,
487.5,
78.1,
497.5
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[
80.6,
487.5,
106.5,
497.5
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[
109,
487.5,
163.1,
497.5
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165.6,
487.5,
223.3,
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60.2,
500.6,
104.6,
510.9
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106.6,
500.6,
119.4,
510.6
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[
121.9,
500.6,
141.6,
510.6
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144.1,
500.6,
173.6,
510.6
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[
176.1,
500.6,
188.3,
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190.9,
500.6,
204.8,
510.6
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207.3,
500.6,
215.1,
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217.6,
500.6,
229.8,
510.6
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[
232.4,
500.6,
265.2,
510.6
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[
267.7,
500.6,
289.4,
510.6
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[
292,
500.6,
325.3,
510.6
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[
327.8,
500.6,
342.8,
510.6
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[
345.3,
500.6,
357,
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359.5,
500.6,
388.5,
510.6
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391,
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403.2,
510.6
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405.8,
500.6,
444.2,
510.6
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[
446.7,
500.6,
468.4,
510.6
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470.9,
500.6,
483.1,
510.6
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[
485.7,
500.6,
499.6,
510.6
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[
502.1,
500.6,
545.5,
510.6
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60.2,
512.1,
88.9,
522.1
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[
91.2,
512.1,
106.8,
522.1
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[
109.3,
512.1,
123.8,
522.1
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126.3,
512.1,
145.9,
522.1
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148.4,
512.1,
160.6,
522.1
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163.1,
512.1,
184.8,
522.1
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187.3,
512.1,
202.9,
522.1
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205.4,
512.1,
236.7,
522.1
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239.3,
512.1,
287.7,
522.1
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290.2,
512.1,
298,
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300.5,
512.1,
312.7,
522.1
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315.2,
512.1,
357,
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359.5,
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367.9,
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370.4,
512.1,
390,
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392.5,
512.1,
400.3,
522.1
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402.8,
512.1,
442.1,
522.1
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444.6,
512.1,
470.2,
522.1
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472.7,
512.1,
487.1,
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489.7,
512.1,
517.6,
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520.1,
512.1,
548.4,
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60.2,
523.6,
107.6,
533.6
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110.1,
523.6,
143.5,
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146,
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165.6,
533.6
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168.2,
523.6,
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178.5,
523.6,
193,
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195.5,
523.6,
239.4,
533.6
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241.9,
523.6,
254.1,
533.6
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256.7,
523.6,
274.5,
533.6
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277,
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295.4,
533.6
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297.9,
523.6,
319.6,
533.6
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322.1,
523.6,
339.4,
533.6
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341.9,
523.6,
354.1,
533.6
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356.6,
523.6,
386.6,
533.6
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389.2,
523.6,
399.2,
533.6
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401.7,
523.6,
428.5,
533.6
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431,
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472.9,
533.6
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474.9,
523.6,
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489.6,
523.6,
539.8,
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60.2,
535.1,
102.1,
545.1
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104.6,
535.1,
142.5,
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145.1,
535.1,
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155.9,
535.1,
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172.9,
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195.1,
535.1,
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204.3,
535.1,
222.7,
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225.2,
535.1,
236.9,
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239.4,
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281.2,
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283.7,
535.1,
303.3,
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305.8,
535.1,
344.2,
545.1
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346.7,
535.1,
358.4,
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360.9,
535.1,
389,
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60.2,
548.1,
111.2,
558.5
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113.7,
548.1,
160.3,
558.1
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162.9,
548.1,
171.2,
558.1
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173.7,
548,
182.8,
558.1
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185.3,
548.1,
213.6,
558.1
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215.6,
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235,
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237.2,
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282,
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284.3,
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299.9,
558.1
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302.4,
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341.6,
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377.1,
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392.4,
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409.4,
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449.2,
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460.1,
548.1,
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471.5,
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479,
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493.7,
548.1,
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519.1,
548.1,
529.1,
558.1
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531.6,
548,
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60.2,
559.7,
112,
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114.5,
559.6,
151.3,
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153.8,
559.6,
160,
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162.5,
559.7,
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177.2,
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202.6,
559.7,
212.6,
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215.1,
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226.3,
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246.6,
559.6,
252.7,
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255.2,
559.7,
266.3,
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268.9,
559.7,
276.7,
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279.3,
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296.5,
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299.1,
559.7,
310.7,
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313.3,
559.7,
347.2,
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349.6,
559.5,
361.2,
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363.5,
559.7,
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381.6,
559.7,
418.9,
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421.4,
559.7,
464.3,
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466.8,
559.7,
475.2,
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477.7,
559.5,
486.8,
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489.2,
559.7,
494.9,
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497.4,
559.5,
523.1,
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525.6,
559.7,
532.3,
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60.2,
571.2,
78.6,
581.2
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81.2,
571.2,
99,
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101.5,
571.2,
113.2,
581.2
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115.7,
571.2,
159.7,
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162.2,
571.2,
213.5,
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216,
571.2,
230.1,
581.2
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232.7,
571.2,
247.1,
581.2
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249.7,
571.2,
256.3,
581.2
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258.9,
571.2,
271.6,
581.2
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274.2,
571.2,
306.4,
581.2
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309,
571.2,
316.8,
581.2
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319.3,
571.2,
331.5,
581.2
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334.1,
571.2,
360.2,
581.2
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362.8,
571.2,
371.1,
581.2
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373.6,
571.2,
415.9,
581.2
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[
418.5,
571.2,
430.1,
581.2
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432.7,
571.2,
478.6,
581.2
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481.1,
571.2,
517.9,
581.2
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520.4,
571.2,
543.2,
581.2
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60.2,
582.7,
70.3,
592.7
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72.8,
582.5,
81.9,
592.7
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84.4,
582.7,
96.6,
592.7
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99.1,
582.7,
144.8,
592.7
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147.4,
582.7,
169.6,
592.7
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172.2,
582.7,
193.9,
592.7
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196.4,
582.7,
204.7,
592.7
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207.3,
582.7,
227.1,
592.7
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229.7,
582.7,
238,
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240.5,
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261.7,
592.7
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264.2,
582.7,
287,
592.7
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289.5,
582.7,
299.6,
592.7
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302,
582.7,
310.7,
592.7
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313.2,
582.7,
327.7,
592.7
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330.2,
582.7,
339.6,
592.7
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342.1,
582.7,
369.5,
592.7
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372,
582.7,
394.8,
592.7
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397.4,
582.7,
407.4,
592.7
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409.4,
582.7,
428.8,
592.7
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431,
582.7,
447.7,
592.7
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450.2,
582.7,
465.8,
592.7
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468.3,
582.7,
477.8,
592.7
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480.3,
582.7,
499.2,
592.7
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501.7,
582.7,
526.8,
592.7
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60,
611.7,
102.7,
621.7
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[
105.2,
611.7,
132.4,
621.7
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134.9,
611.7,
181.6,
621.7
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184.1,
611.7,
199.1,
621.7
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201.6,
611.7,
236.8,
621.7
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239.3,
611.7,
248.2,
621.7
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250.7,
611.7,
292.1,
621.7
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294.6,
611.7,
329.8,
621.7
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[
332.3,
611.7,
384.9,
621.7
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387.4,
611.7,
432.9,
621.7
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435.4,
611.6,
451.1,
621.7
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[
60.2,
649,
76.9,
659
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[
60.2,
662,
76.9,
672
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[
60.2,
675.1,
76.9,
685.1
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[
60.2,
688.1,
76.9,
698.1
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60.2,
701.1,
76.9,
711.1
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125.2,
633.2,
129.6,
643.2
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125.3,
649,
162.8,
659
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165.3,
649,
182,
659
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[
125.2,
662,
152.8,
672
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155.3,
662,
167,
672
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125.2,
675.1,
152.8,
685.1
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155.3,
675.1,
167,
685.1
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125.2,
688.1,
152.8,
698.1
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155.3,
688.1,
167.1,
698.1
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125.2,
701.1,
152.8,
711.1
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155.3,
701.1,
167,
711.1
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222.3,
633.2,
226.8,
643.2
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[
222.4,
649,
260,
659
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[
262.5,
649,
279.2,
659
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222.3,
662,
254.9,
672
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257.4,
662,
274.1,
672
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222.3,
675.1,
254.8,
685.1
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257.4,
675.1,
274,
685.1
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222.3,
688.1,
254.9,
698.1
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257.4,
688.1,
274.1,
698.1
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222.3,
701.1,
249.9,
711.1
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252.4,
701.1,
264.1,
711.1
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319.6,
633.2,
323.5,
643.2
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319.6,
649,
357.2,
659
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359.7,
649,
376.4,
659
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319.6,
662,
352.1,
672
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354.7,
662,
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672
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319.6,
675.1,
352.2,
685.1
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354.7,
675.1,
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685.1
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319.7,
688.1,
352.2,
698.1
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354.7,
688.1,
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698.1
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319.6,
701.1,
352.2,
711.1
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354.7,
701.1,
371.4,
711.1
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417.5,
633.2,
452.1,
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[
"supplementary",
"materials",
"Refinement",
"The",
"hydrogen",
"atoms",
"were",
"added",
"geometrically",
"and",
"refined",
"as",
"riding",
"on",
"their",
"parent",
"atoms,",
"with",
"C—H",
"distances",
"of",
"0.95",
"Å",
"for",
"phenyl",
"H",
"atoms,",
"of",
"1.00",
"Å",
"for",
"those",
"bonded",
"to",
"sp2",
"C",
"atoms",
"and",
"of",
"0.99",
"Å",
"for",
"those",
"bonded",
"to",
"sp2",
"C",
"atoms",
"of",
"the",
"cyclooctadiene",
"ligand.",
"The",
"thermal",
"displacement",
"coefficients",
"Uiso(H)",
"were",
"set",
"to",
"1.2Ueq(C)",
"of",
"the",
"corresponding",
"parent",
"atoms.",
"Computing",
"details",
"Data",
"collection:",
"APEX2",
"(Bruker,",
"2007);",
"cell",
"refinement:",
"SAINT-Plus",
"(Bruker,",
"2007);",
"data",
"reduction:",
"SAINT-Plus",
"(Bruker,",
"2007);",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXS97",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXL97",
"(Sheldrick,",
"2008);",
"molecular",
"graphics:",
"Mercury",
"(Macrae",
"et",
"al.,",
"2008);",
"software",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"WinGX",
"(Farrugia,",
"1999).",
"Figure",
"1",
"Molecular",
"structure",
"of",
"(I).",
"Displacement",
"ellipsoids",
"are",
"drawn",
"at",
"the",
"50%",
"probability",
"level.",
"H-atoms",
"have",
"been",
"omitted",
"for",
"clarity.",
"(N-Benzoyl-N′,N′-diphenylthioureato-",
"κ2S,O)(η4-cycloocta-1,5-diene)rhodium(I)",
"Crystal",
"data",
"[Rh(C20H15N2OS)(C8H12)]",
"Mr",
"=",
"542.50",
"Acta",
"Cryst.",
"(2012).",
"E68,",
"m1053–m1054",
"Triclinic,",
"P1",
"Hall",
"symbol:",
"-P",
"1",
"sup-2"
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382.1,
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483.1,
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487.4,
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550.2,
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74.4,
109.7,
84.4
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91.9,
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101.9
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78.1,
91.9,
115.9,
101.9
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118.4,
91.9,
142.4,
101.9
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144.9,
91.9,
164.4,
101.9
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166.9,
91.9,
190.9,
101.9
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193.4,
91.9,
248.6,
101.9
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251.1,
91.9,
265.6,
101.9
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268.1,
91.9,
296.4,
101.9
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299,
91.9,
307.3,
101.9
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309.8,
91.9,
333.8,
101.9
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336.3,
91.9,
346.3,
101.9
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348.8,
91.9,
367.2,
101.9
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91.9,
394.7,
101.9
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397.3,
91.9,
423.8,
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444.1,
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446.6,
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473.1,
91.9,
509.9,
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512.4,
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520.8,
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81.5,
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84,
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111.2,
117.4
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113.7,
107.4,
121,
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123.5,
107.4,
149.9,
117.4
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152.5,
107.4,
160.8,
117.4
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163.3,
107.4,
180.8,
117.4
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183.3,
107.4,
190.5,
117.4
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193.1,
107.4,
204.8,
117.4
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[
207.3,
107.4,
228.5,
117.4
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[
231,
107.4,
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] | 38-2970489-3 |
[
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"materials",
"Fig.",
"1",
"sup-6"
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[
"supplementary",
"materials",
"Acta",
"Cryst.",
"(2009).",
"E65,",
"m1211",
"[",
"doi:10.1107/S1600536809036332",
"]",
"Poly[di-",
"-thiocyanato-",
"2N:S;",
"2S:N-bis[2-(1H-1,2,3-triazol-1-yl-",
"N3)pyrazine]cadmium(II)]",
"C.",
"Q.",
"Liu,",
"L.",
"M.",
"Xie",
"and",
"M.",
"G.",
"Zhao",
"Comment",
"2-(1H-1,2,3-triazol-1-yl)pyrazine",
"is",
"similar",
"to",
"2-(pyrazol-1-yl)pyrazine",
"(Yang",
"&",
"Shi",
"2008)",
"in",
"structure",
"and",
"therefore",
"it",
"should",
"act",
"as",
"a",
"bridging",
"ligand.",
"Our",
"interest",
"in",
"synthesizing",
"CdII",
"complexes",
"(Shi",
"et",
"al.,",
"2007;",
"Li",
"et",
"al.,",
"2008)",
"with",
"thiocyanate",
"anions",
"and",
"derivatives",
"of",
"pyrazine",
"as",
"mixed",
"bridging",
"ligands",
"resulted",
"in",
"us",
"selecting",
"thiocyanato",
"and",
"2-(1H-1,2,3-triazol-1-",
"yl)pyrazine",
"as",
"ligands,",
"but",
"only",
"the",
"title",
"complex",
"was",
"obtained,",
"in",
"which",
"2-(1H-1,2,3-triazol-1-yl)pyrazine",
"only",
"functions",
"as",
"a",
"terminal",
"ligand.",
"Herein",
"we",
"report",
"the",
"crystal",
"structure",
"of",
"the",
"title",
"complex.",
"The",
"asymmetric",
"unit",
"and",
"symmetry-related",
"fragments",
"of",
"(I)",
"are",
"shown",
"in",
"Fig.",
"1,",
"and",
"Fig.1",
"and",
"Table",
"1",
"reveal",
"that",
"Cd1",
"atom",
"is",
"in",
"a",
"distorted",
"octahedral",
"CdN4S2",
"coordination",
"geometry.",
"In",
"the",
"crystal",
"each",
"CdII",
"ion",
"is",
"surrounded",
"by",
"four",
"other",
"symmetry-related",
"CdII",
"ions",
"with",
"separation",
"with",
"6.4919",
"(6)",
"Å",
"and",
"the",
"adjacent",
"CdII",
"ions",
"were",
"bridged",
"by",
"one",
"thiocyanato",
"anions",
"and",
"it",
"forms",
"a",
"two-dimensional",
"sheet",
"on",
"bc",
"plane",
"as",
"shown",
"in",
"Fig.",
"2.",
"2-(1H-1,2,3-triazol-1-yl)pyrazine",
"only",
"acts",
"as",
"a",
"monodentate",
"ligand.",
"Experimental",
"temperature",
"for",
"ten",
"days.",
"Refinement",
"Figures",
"An",
"8",
"ml",
"methanol",
"solution",
"of",
"2-(1H-1,2,3-triazol-1-yl)pyrazine",
"(0.0401",
"g,",
"0.272",
"mmol),",
"5",
"ml",
"water",
"solution",
"of",
"Cd(ClO4)2.6H2O",
"(0.1120",
"g,",
"0.267",
"mmol)",
"and",
"5",
"ml",
"water",
"solution",
"of",
"NaSCN",
"(0.0435",
"g,",
"0.537",
"mmol)",
"were",
"mixed",
"together",
"and",
"stirred",
"for",
"a",
"few",
"minutes.",
"The",
"colorless",
"single",
"crystals",
"were",
"obtained",
"after",
"the",
"filtrate",
"had",
"been",
"allowed",
"to",
"stand",
"at",
"room",
"All",
"H",
"atoms",
"were",
"placed",
"in",
"calculated",
"positions",
"and",
"refined",
"as",
"riding",
"with",
"C—H",
"=",
"0.93",
"Å",
"and",
"Uiso(H)",
"=",
"1.2Ueq(C).",
"Fig.",
"1.",
"The",
"coordination",
"structure",
"of",
"(I)",
"showing",
"the",
"atom",
"numbering",
"scheme",
"with",
"thermal",
"el-",
"lipsoids",
"drawn",
"at",
"the",
"30%",
"probability",
"level.",
"[Symmetry",
"codes:",
"(i)",
"-x,",
"y",
"-",
"1/2,",
"-z",
"+",
"1/2",
"(ii)",
"-x,",
"-y",
"+",
"2,",
"-z",
"(iii)",
"x,",
"-y",
"+",
"5/2,",
"z",
"-",
"1/2",
"(iv)",
"-x,",
"y",
"+",
"1/2,",
"-z",
"-",
"1/2",
"(v)",
"-x,",
"y",
"-",
"1/2,",
"-z",
"-",
"1/2",
"(iv)",
"-x,",
"y",
"+",
"1/2,",
"-z",
"+",
"1/2]",
"sup-1"
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21,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
29
] | 38-2970489-2 |
[
"metal-organic",
"compounds",
"V",
"=",
"941.2",
"(2)",
"A˚3",
"Z",
"=",
"2",
"Mo",
"K",
"radiation",
"=",
"1.41",
"mm",
"1",
"T",
"=",
"298",
"K",
"0.24",
"0.18",
"0.16",
"mm",
"5139",
"measured",
"reflections",
"1923",
"independent",
"reflections",
"1735",
"reflections",
"with",
"I",
">",
"2",
"(I)",
"Rint",
"=",
"0.023",
"133",
"parameters",
"H-atom",
"parameters",
"constrained",
"max",
"=",
"0.55",
"e",
"A˚",
"3",
"min",
"=",
"0.34",
"e",
"A˚",
"3",
"Acta",
"Crystallographica",
"Section",
"E",
"Structure",
"Reports",
"Online",
"ISSN",
"1600-5368",
"Poly[di-l-thiocyanato-j",
"N:S;j",
"S:N-",
"3",
"bis[2-(1H-1,2,3-triazol-1-yl-jN",
")pyra-",
"zine]cadmium(II)]",
"2",
"2",
"Cheng",
"Qi",
"Liu,a",
"Long",
"Miao",
"Xieb",
"and",
"Ming",
"Gen",
"Zhaoa*",
"aDepartment",
"of",
"Chemistry,",
"Xinzhou",
"Teachers’",
"University,",
"Shanxi,",
"Xinzhou",
"034000,",
"People’s",
"Republic",
"of",
"China,",
"and",
"bDepartment",
"of",
"Chemistry,",
"Shandong",
"Normal",
"University,",
"Jinan",
"250014,",
"People’s",
"Republic",
"of",
"China",
"Correspondence",
"e-mail:",
"zhaominggen1957@yahoo.com.cn",
"Received",
"14",
"July",
"2009;",
"accepted",
"8",
"September",
"2009",
"Key",
"indicators:",
"single-crystal",
"X-ray",
"study;",
"T",
"=",
"298",
"K;",
"mean",
"(C–C)",
"=",
"0.004",
"A˚;",
"R",
"factor",
"=",
"0.026;",
"wR",
"factor",
"=",
"0.064;",
"data-to-parameter",
"ratio",
"=",
"14.5.",
"In",
"the",
"title",
"two-dimensional",
"coordination",
"polymer,",
"[Cd(NCS)2(C6H5N5)2]n,",
"the",
"CdII",
"ion",
"(site",
"symmetry",
"1)",
"is",
"coordinated",
"by",
"two",
"N",
"atoms",
"from",
"two",
"2-(1H-1,2,3-triazol-1-",
"yl)pyrazine",
"ligands",
"and",
"two",
"N",
"and",
"two",
"S",
"atoms",
"from",
"four",
"thiocyanate",
"anions.",
"The",
"N—Cd",
"bond",
"lengths",
"range",
"from",
"2.323",
"(2)",
"to",
"2.3655",
"(19)",
"A˚",
"and",
"the",
"S—Cd",
"bond",
"length",
"is",
"2.7117",
"(7)",
"A˚",
".",
"The",
"associated",
"cisoid",
"angles",
"vary",
"from",
"84.99",
"(7)",
"to",
"95.01",
"(7)",
",",
"indicating",
"that",
"the",
"CdII",
"ion",
"assumes",
"a",
"distorted",
"octahedral",
"geometry.",
"In",
"the",
"complex,",
"each",
"thiocyanate",
"anion",
"functions",
"as",
"a",
"bridging",
"ligand,",
"linking",
"adjacent",
"CdII",
"ions",
"with",
"a",
"separation",
"of",
"6.4919",
"(6)",
"A˚",
",",
"resulting",
"in",
"the",
"formation",
"of",
"a",
"two-",
"dimensional",
"sheet",
"structure",
"in",
"the",
"bc",
"plane.",
"Related",
"literature",
"For",
"a",
"related",
"crystal",
"structure,",
"see:",
"Yang",
"&",
"Shi",
"(2008).",
"For",
"the",
"synthesis",
"of",
"CdII",
"complexes",
"with",
"thiocyanate",
"anions",
"and",
"pyrazine",
"derivatives",
"as",
"mixed",
"bridging",
"ligands,",
"see:",
"Li",
"et",
"al.",
"(2008);",
"Shi",
"et",
"al.",
"(2007).",
"Acta",
"Cryst.",
"(2009).",
"E65,",
"m1211",
"doi:10.1107/S1600536809036332",
"Liu",
"et",
"al.",
"m1211",
"Experimental",
"Crystal",
"data",
"[Cd(NCS)2(C6H5N5)2]",
"Mr",
"=",
"522.86",
"Ma=on1o2c.5li0n3ic8,",
"(P1251)=Ac˚",
"b",
"=",
"10.7240",
"(13)",
"A˚",
"c",
"=",
"7.3196",
"(9)",
"A˚",
"=",
"106.476",
"(2)",
"Data",
"collection",
"Bruker",
"SMART",
"APEX",
"CCD",
"diffractometer",
"Absorption",
"correction:",
"multi-scan",
"(SADABS;",
"Sheldrick,",
"1996)",
"Tmin",
"=",
"0.728,",
"Tmax",
"=",
"0.806",
"Refinement",
"R[F",
"2",
">",
"2",
"(F",
"2)]",
"=",
"0.026",
"wR(F",
"2)",
"=",
"0.064",
"S",
"=",
"1.03",
"1923",
"reflections",
"Table",
"1",
"Selected",
"bond",
"angless",
"(",
").",
"N6i—Cd1—N1",
"N6ii—Cd1—N1",
"N6ii—Cd1—S1iii",
"84.99",
"(7)",
"95.01",
"(7)",
"91.07",
"(6)",
"N1—Cd1—S1iii",
"N6ii—Cd1—S1",
"N1—Cd1—S1",
"94.56",
"(5)",
"88.93",
"(6)",
"85.44",
"(5)",
"Symmetry",
"codes:",
"(i)",
"x;",
"y",
"12;",
"z",
"þ",
"12;",
"(ii)",
"x;",
"y",
"þ",
"52;",
"z",
"12;",
"(iii)",
"x;",
"y",
"þ",
"2;",
"z.",
"Data",
"collection:",
"SMART",
"(Bruker,",
"1997);",
"cell",
"refinement:",
"SAINT",
"(Bruker,",
"1997);",
"data",
"reduction:",
"SAINT;",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXTL",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXTL;",
"molecular",
"graphics:",
"SHELXTL;",
"software",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"SHELXTL.",
"Supplementary",
"data",
"and",
"figures",
"for",
"this",
"paper",
"are",
"available",
"from",
"the",
"IUCr",
"electronic",
"archives",
"(Reference:",
"BV2122).",
"References",
"Bruker",
"(1997).",
"SMART",
"and",
"SAINT.",
"Bruker",
"AXS",
"Inc.,",
"Madison,",
"Wisconsin,",
"USA.",
"Li,",
"H.,",
"Xu,",
"H.",
"Y.,",
"Zhang,",
"S.",
"G.",
"&",
"Shi,",
"J.",
"M.",
"(2008).",
"J.",
"Coord.",
"Chem.",
"61,",
"2807–",
"2813.",
"Sheldrick,",
"G.",
"M.",
"(1996).",
"SADABS.",
"University",
"of",
"Go¨",
"ttingen,",
"Germany.",
"Sheldrick,",
"G.",
"M.",
"(2008).",
"Acta",
"Cryst.",
"A64,",
"112–122.",
"Shi,",
"J.",
"M.,",
"Zhang,",
"X.,",
"Xu,",
"H.",
"Y.,",
"Wu,",
"C.",
"J.",
"&",
"Liu,",
"L.",
"D.",
"(2007).",
"J.",
"Coord.",
"Chem.",
"60,",
"647–654.",
"Yang,",
"L.",
"Y.",
"&",
"Shi,",
"J.",
"M.",
"(2008).",
"Acta",
"Cryst.",
"E64,",
"m1387."
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244,
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63,
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260.9,
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499.4,
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338,
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344.9,
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383,
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313.8,
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327.2,
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331.1,
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538,
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538,
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555.9,
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538,
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555.9,
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313.8,
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342.8,
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344.9,
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364.6,
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381
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385.6,
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381
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397.4,
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408.4,
374,
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381
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413.2,
376.3,
418.5,
383.3
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420.2,
373.4,
423.9,
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426,
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434.7,
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448.9,
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453.7,
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460.6,
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465,
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466.2,
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478,
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481.7,
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483.8,
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494.3,
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501.8,
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381
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513.9,
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381
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518.7,
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524.1,
383.3
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525.7,
374,
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537.7,
374,
542.6,
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323.8,
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341.9,
404.4
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344.9,
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385.3,
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418.9,
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453.1,
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478.1,
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493.7,
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538.2,
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415.4
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395.1,
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436.2,
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464.9,
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468.9,
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513.9,
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352.3,
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441.4,
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463.5,
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261.6,
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316.1,
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323.4,
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372.7,
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257.1,
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100.3
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281.3,
91.2,
286.8,
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294.1,
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296.4,
88.8,
311.8,
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319.1,
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321.4,
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347.9,
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257.1,
105.6,
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290.4,
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297.7,
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318,
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257.1,
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281.6,
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288.9,
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257.1,
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278.1,
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280.4,
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287.7,
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308.5,
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310.8,
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317,
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330.9,
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110.4,
173.5
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112.6,
153.7,
125.1,
162.7
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161.1,
153.7,
227.5,
162.7
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229.7,
153.7,
250.2,
162.7
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257.1,
159.1,
294.5,
168.1
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296.8,
159.1,
335.7,
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338,
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355.4,
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196.5,
89.4,
206.5
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91.9,
196.5,
118.5,
206.5
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61.2,
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101.9,
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104.1,
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117.9,
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141.7,
225
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144,
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172.7,
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185.9,
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206.9,
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216.2,
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229.4,
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261.1,
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280.6,
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312.8,
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315,
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328.5,
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341.2,
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343.5,
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371.7,
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384.9,
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421.6,
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441.1,
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443.4,
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456.6,
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469.1,
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471.3,
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510.2,
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512.5,
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529,
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61.2,
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75.7,
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91.9,
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104.9,
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107.1,
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238.5
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133.2,
229.5,
144.2,
238.5
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146.5,
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168.2,
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182.2,
238.5
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184.4,
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212.4,
238.5
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214.6,
229.5,
258.1,
238.5
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260.3,
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267.3,
238.5
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269.6,
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280.5,
238.5
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282.8,
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320.2,
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322.5,
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332.2,
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367.6,
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430.2,
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289,
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314,
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276,
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],
[
199.5,
300,
235,
310
],
[
237.5,
300,
269.2,
310
],
[
271.6,
300,
304.4,
310
],
[
306.9,
300,
318.5,
310
],
[
321,
300,
333.5,
310
],
[
336,
300,
376,
310
],
[
378.5,
300,
402.4,
310
],
[
404.9,
300,
417.1,
310
],
[
419.6,
300,
445.7,
310
],
[
448.2,
300,
456.5,
310
],
[
459,
300,
486.8,
310
],
[
489.3,
300,
510.6,
310
],
[
60,
378.6,
167.8,
388.6
],
[
170.6,
378.6,
271.5,
388.6
],
[
274.3,
378.6,
310.3,
388.6
],
[
60,
410.7,
89.4,
420.7
],
[
91.9,
410.7,
109.7,
420.7
],
[
61.2,
428.8,
141,
438.9
],
[
61.2,
443.1,
71.4,
453.1
],
[
73.6,
443.1,
78.7,
452.1
],
[
81,
443.1,
105.7,
452.1
],
[
61.2,
459.2,
94.1,
468.2
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96.3,
459.2,
106.3,
468.2
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[
61.2,
474.3,
76.7,
483.3
],
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78.9,
474.3,
107.9,
483.3
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110.2,
474.3,
118.2,
483.3
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120.4,
474.3,
124.9,
483.3
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61.2,
487.5,
65.7,
496.5
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68,
487.5,
73,
496.5
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75.3,
487.5,
99.7,
496.5
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101.9,
487.5,
112.4,
496.5
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[
114.7,
487.5,
121.2,
496.5
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[
61.2,
500.7,
65.7,
509.7
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[
68,
500.7,
73,
509.7
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[
75.3,
500.7,
104.5,
509.7
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[
106.8,
500.7,
121.4,
509.7
],
[
123.7,
500.7,
130.2,
509.7
],
[
61.2,
515.2,
65.2,
524.2
],
[
67.4,
515.2,
72.5,
524.2
],
[
74.8,
515.2,
104,
524.2
],
[
106.3,
515.2,
121.2,
524.2
],
[
123.5,
515.2,
130,
524.2
],
[
61.2,
529.7,
65.9,
538.7
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[
68.2,
529.7,
73.2,
538.7
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[
75.5,
529.7,
100.2,
538.7
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[
102.5,
529.7,
116.6,
538.7
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[
61.2,
542.9,
65.8,
551.9
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[
68,
542.9,
73.1,
551.9
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[
75.3,
542.9,
104.6,
551.9
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[
106.8,
542.9,
120.9,
551.9
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[
61.2,
556.1,
65.2,
565.1
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[
67.4,
556.1,
72.5,
565.1
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[
74.7,
556.1,
99.5,
565.1
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[
101.7,
556.1,
115.8,
565.1
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[
61.2,
571.9,
66.7,
580.9
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[
68.9,
571.9,
74,
580.9
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[
76.3,
571.9,
101,
580.9
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[
103.3,
571.9,
113.8,
580.9
],
[
116,
569.5,
126,
580.9
],
[
60,
604,
80,
614
],
[
82.5,
604,
121.9,
614
],
[
61.2,
622.1,
77.2,
631.1
],
[
79.4,
622.1,
98.9,
631.1
],
[
101.2,
622.1,
107.2,
631.1
],
[
61.2,
632.9,
112.4,
641.9
],
[
61.2,
646.1,
96.1,
655.1
],
[
98.4,
646.1,
124.4,
655.1
],
[
126.6,
646.1,
163.1,
655.1
],
[
165.3,
646.1,
187.8,
655.1
],
[
190,
646.1,
205.5,
655.1
],
[
61.2,
659.9,
90.7,
668.9
],
[
61.2,
676.2,
92.1,
685.2
],
[
94.4,
676.2,
132.8,
685.2
],
[
135.1,
676.2,
150.8,
685.2
],
[
153.1,
676.2,
167.1,
685.2
],
[
169.3,
676.2,
190.8,
685.2
],
[
193.1,
673.8,
212.8,
685.2
],
[
61.2,
689.4,
89.2,
698.4
],
[
91.4,
689.4,
118.4,
698.4
],
[
120.6,
689.4,
140.1,
698.4
],
[
61.2,
702.7,
101.7,
711.7
],
[
103.9,
702.7,
142.9,
711.7
],
[
145.1,
702.7,
181.1,
711.7
],
[
60,
744.4,
88.7,
756.4
],
[
257.1,
429.3,
262.1,
438.3
],
[
264.3,
429.4,
269.4,
438.4
],
[
271.7,
429.4,
276.2,
438.4
],
[
257.1,
443.6,
282.1,
452.7
],
[
284.3,
443.7,
289.4,
452.7
],
[
291.6,
443.7,
305.1,
452.7
],
[
257.1,
460,
267,
470.1
],
[
269.3,
460,
274.4,
469
],
[
276.6,
460,
296.9,
469
],
[
299.1,
460,
311.6,
469
],
[
313.9,
457.5,
328.2,
469
],
[
257.1,
474.3,
269.6,
483.3
],
[
271.8,
474.3,
282.5,
483.3
],
[
284.8,
474.3,
319,
483.3
],
[
321.2,
474.3,
325.6,
483.3
],
[
327.8,
474.3,
332.9,
483.3
],
[
335.2,
474.3,
364.4,
483.3
],
[
366.7,
474.3,
373.2,
483.3
],
[
257.1,
487.5,
272,
496.5
],
[
274.3,
487.5,
313.7,
496.5
],
[
316,
487.5,
333.5,
496.5
],
[
335.7,
487.5,
353.7,
496.5
],
[
356,
487.5,
393.9,
496.5
],
[
257.1,
500.7,
261.4,
509.7
],
[
263.6,
500.7,
268.7,
509.7
],
[
271,
500.7,
306,
509.7
],
[
257.1,
516.5,
262.3,
525.5
],
[
264.5,
516.5,
269.6,
525.5
],
[
271.8,
516.5,
287.6,
525.5
],
[
289.8,
514.1,
311.2,
525.5
],
[
257.1,
529.7,
262.1,
538.7
],
[
264.3,
529.7,
269.4,
538.7
],
[
271.7,
529.7,
285.2,
538.7
],
[
287.4,
529.7,
293.9,
538.7
],
[
257.1,
542.9,
280.8,
551.9
],
[
283.1,
542.9,
307.5,
551.9
],
[
257.1,
556.1,
272.8,
565.1
],
[
275.1,
556.1,
280.1,
565.1
],
[
282.4,
556.1,
298.1,
565.1
],
[
300.4,
556.1,
305.5,
565.1
],
[
307.7,
556.1,
323.5,
565.1
],
[
325.7,
556.1,
339.7,
565.1
],
[
257.1,
627.5,
279.6,
636.5
],
[
281.8,
627.5,
325.8,
636.5
],
[
328,
627.5,
366,
636.5
],
[
257.1,
646.1,
279.6,
655.1
],
[
281.8,
646.1,
319.8,
655.1
],
[
322,
646.1,
338,
655.1
],
[
340.2,
646.1,
343.2,
655.1
],
[
345.5,
646.1,
350.6,
655.1
],
[
352.8,
646.1,
371.2,
655.1
],
[
257.1,
659.3,
269.9,
669.4
],
[
272.1,
659.3,
277.2,
668.3
],
[
279.5,
659.3,
299.7,
668.3
],
[
257.1,
674.4,
273.3,
684.5
],
[
275.6,
674.4,
280.7,
683.4
],
[
282.9,
674.4,
304.5,
683.4
],
[
306.7,
674.4,
321.8,
684.5
],
[
324.1,
674.4,
329.2,
683.4
],
[
331.4,
674.4,
346.3,
683.4
],
[
257.1,
689.4,
261.6,
698.4
],
[
263.8,
689.5,
268.9,
698.5
],
[
271.1,
689.5,
303.2,
698.5
],
[
257.1,
702.6,
261.1,
711.6
],
[
263.3,
702.7,
268.4,
711.7
],
[
270.6,
702.7,
302.7,
711.7
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[
"supplementary",
"materials",
"Acta",
"Cryst.",
"(2010).",
"E66,",
"m212",
"[",
"doi:10.1107/S1600536810002886",
"]",
"Bis(tribenzylammonium)",
"tetrachloridoaurate(III)",
"chloride",
"Y.",
"Fazaeli,",
"V.",
"Amani,",
"M.",
"M.",
"Amini",
"and",
"H.",
"R.",
"Khavasi",
"Comment",
"There",
"are",
"several",
"proton",
"transfer",
"systems",
"using",
"tribenzylamine,",
"with",
"proton",
"donor",
"molecules,",
"such",
"as",
"{(TBA)(DBA)[CuCl4]},",
"(II),",
"(Zeng",
"et",
"al.,",
"1994),",
"(TBA)[DCHSTO],",
"(III),",
"(Jarvine",
"et",
"al.,",
"1988)",
"and",
"{(TBA)3[PtCl6]Cl},",
"(IV),",
"(Yousefi",
"et",
"al.,",
"2007)",
"[where",
"TBA",
"is",
"tribenzylammonium,",
"DBA",
"is",
"dibenzylammonium",
"and",
"DCHSTO",
"is",
"1,1,1,1,2,2,2,3,3,3-decacarbonyl-2,3-(µ-hydrido)",
"-2,3-(µ-sulfonyl)-triangulo-tri-osmium]",
"have",
"been",
"synthesized",
"and",
"char-",
"acterized",
"by",
"single-crystal",
"X-ray",
"diffraction",
"methods.",
"There",
"are",
"also",
"several",
"proton",
"transfer",
"systems",
"using",
"HAuCl4",
"with",
"proton",
"acceptor",
"molecules,",
"such",
"as",
"[EMI][AuCl4],",
"(V)",
"and",
"[BMI]2[AuCl4].2H2O,",
"(VI),",
"(Hasan",
"et",
"al.,",
"1999),",
"[H2bipy][AuCl4][Cl],",
"(VII),",
"(Zhang",
"et",
"al.,",
"2006),",
"[H7O3][15-",
"crown-5][AuCl4],",
"(VIII)",
"and",
"[H5O2][benzo-15-crown-5]2[AuCl4],",
"(IX),",
"(Johnson",
"&",
"Steed,",
"1998),",
"[H5O2]2[12-crown-",
"4]2[AuCl4]2,",
"(X),",
"[H3O][18-crown-6][AuCl4],",
"(XI)",
"and",
"[H3O]",
"[4-nitrobenzo-18-crown-6][AuCl4],",
"(XII),",
"(Calleja",
"et",
"al.,",
"2001),",
"[DPpy.H][AuCl4],",
"(XIII),",
"(Yap",
"et",
"al.,",
"1995),",
"[H2DA18C6][AuCl4].2H2O,",
"(XIV),",
"(Hojjat",
"Kashani",
"et",
"al.,",
"2008),",
"[dafonium][dafone][AuCl4],",
"(XV),",
"(Safari",
"et",
"al.,",
"2009),",
"[pz(py)2.H][AuCl4],",
"(XVI),",
"(Yıldırım,",
"Akkurt,",
"Safari",
"et",
"al.,",
"2009a),",
"[Ph2Phen.H][AuCl4],",
"(XVII),",
"(Yıldırım,",
"Akkurt,",
"Safari,",
"Abedi",
"et",
"al.,",
"2009b)",
"[Where",
"EMI",
"is",
"1-ethyl-3-methylimidazoli-",
"um,",
"BMI",
"is",
"1-butyl-3-methylimidazolium,",
"H2bipy",
"is",
"2,2'-bipyridinium,",
"DPpy.H",
"is",
"2,6-diphenylpyridinium,",
"H2DA18C6",
"is",
"1,10-diazonia-18-crown-6,",
"dafonium",
"is",
"9-oxo-4,5-diazafluoren-4-ium,",
"dafone",
"is",
"4,5-diazafluoren-9-one,",
"pz(py)2.H",
"is",
"2-",
"(3-pyridin-2-ylpyrazin-2-yl)pyridinium",
"and",
"Ph2Phen.H",
"is",
"2,9-dimethyl-4,7-diphenyl-1,10-",
"phenanthrolin-1-ium]",
"have",
"been",
"synthesized",
"and",
"characterized",
"by",
"single-crystal",
"X-ray",
"diffraction",
"methods.",
"We",
"report",
"herein",
"the",
"synthesis",
"and",
"crystal",
"struc-",
"ture",
"of",
"the",
"title",
"compound,",
"(I).",
"The",
"molecule",
"of",
"the",
"title",
"compound,",
"(I),",
"(Fig.",
"1),",
"contains",
"two",
"independent",
"protonated",
"tribenzylammonium",
"cations",
"and",
"[AuCl4]-",
"and",
"Cl-",
"anions.",
"The",
"AuIII",
"atom",
"has",
"a",
"squareplanar",
"environment",
"defined",
"by",
"four",
"Cl",
"atoms.",
"The",
"bond",
"lengths",
"and",
"angles,",
"in",
"cation,",
"are",
"in",
"good",
"agreement",
"with",
"the",
"corresponding",
"values",
"in",
"(II),",
"(III)",
"and",
"(IV).",
"In",
"[AuCl4]-",
"anion,",
"the",
"Au—Cl",
"bond",
"lengths",
"and",
"angles",
"(Table",
"1)",
"are",
"within",
"normal",
"range",
"(X,",
"XIII,",
"XIV,",
"XV",
"and",
"XVI).",
"In",
"the",
"crystal",
"structure,",
"intermolecular",
"N—H···Cl",
"hydrogen",
"bonds",
"(Table",
"2)",
"result",
"in",
"the",
"formation",
"of",
"a",
"supramolecular",
"structure",
"(Fig.",
"2).",
"Experimental",
"A",
"solution",
"of",
"tribenzylamine",
"(0.22",
"g,",
"0.74",
"mmol)",
"in",
"methanol",
"(15",
"ml)",
"was",
"added",
"to",
"a",
"solution",
"of",
"HAuCl4.3H2O,",
"(0.29",
"g,",
"0.74",
"mmol)",
"in",
"acetonitrile",
"(15",
"ml)",
"and",
"the",
"resulting",
"yellow",
"solution",
"was",
"stirred",
"for",
"30",
"min",
"at",
"313",
"K.",
"Then,",
"it",
"was",
"left",
"to",
"evaporate",
"slowly",
"at",
"room",
"temperature.",
"After",
"five",
"days,",
"yellow",
"blocks",
"of",
"(I)",
"were",
"isolated",
"(yield",
"0.50",
"g;",
"71.1%;",
"m.p.",
"<",
"573",
"K).",
"sup-1"
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] | 79-2979940-2 |
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411,
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411,
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411,
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438,
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] | 79-2979940-6 |
[
"C5—C6",
"C5—H5",
"C6—C7",
"C6—H6",
"C7—H7",
"C8—C9",
"C8—N1",
"C8—H8A",
"C8—H8B",
"C9—C10",
"C9—C14",
"C10—C11",
"C10—H10",
"C11—C12",
"C11—H11",
"C12—C13",
"C12—H12",
"C13—C14",
"C13—H13",
"C14—H14",
"C15—N1",
"C15—C16",
"C15—H15A",
"C15—H15B",
"C16—C17",
"C16—C21",
"C17—C18",
"C17—H17",
"C18—C19",
"C18—H18",
"C19—C20",
"C19—H19",
"C20—C21",
"C20—H20",
"C21—H21",
"C22—C23",
"C22—N2",
"C22—H22A",
"C2—C1—N1",
"C2—C1—H1A",
"N1—C1—H1A",
"C2—C1—H1B",
"N1—C1—H1B",
"H1A—C1—H1B",
"C7—C2—C3",
"C7—C2—C1",
"C3—C2—C1",
"C4—C3—C2",
"C4—C3—H3",
"1.386",
"(13)",
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"107.7",
"118.8",
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"120.5",
"(5)",
"120.7",
"(5)",
"120.7",
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"119.7",
"C27—H27",
"C28—H28",
"C29—C30",
"C29—N2",
"C29—H29A",
"C29—H29B",
"C30—C35",
"C30—C31",
"C31—C32",
"C31—H31",
"C32—C33",
"C32—H32",
"C33—C34",
"C33—H33",
"C34—C35",
"C34—H34",
"C35—H35",
"C36—N2",
"C36—C37",
"C36—H36A",
"C36—H36B",
"C37—C38",
"C37—C42",
"C38—C39",
"C38—H38",
"C39—C40",
"C39—H39",
"C40—C41",
"C40—H40",
"C41—C42",
"C41—H41",
"C42—H42",
"N1—H1C",
"N2—H2",
"Au1—Cl1",
"Au1—Cl2",
"Au1—Cl3",
"Au1—Cl4",
"C25—C24—C23",
"C25—C24—H24",
"C23—C24—H24",
"C26—C25—C24",
"C26—C25—H25",
"C24—C25—H25",
"C27—C26—C25",
"C27—C26—H26",
"C25—C26—H26",
"C26—C27—C28",
"C26—C27—H27",
"supplementary",
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"120.4",
"(6)",
"119.8",
"119.8",
"120.2",
"(6)",
"119.9",
"sup-7"
] | [
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61.2,
74.2,
91.2,
83.2
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61.2,
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61.2,
100.6,
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61.2,
259,
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61.2,
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285.4,
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311.8,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
496.6,
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61.2,
509.8,
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61.2,
523,
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61.2,
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61.2,
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61.2,
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61.2,
578.2,
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61.2,
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61.2,
604.6,
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61.2,
617.8,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
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61.2,
697,
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61.2,
710.2,
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208.1,
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230.6,
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208.1,
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208.1,
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230.6,
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208.1,
113.8,
232.9,
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208.1,
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208.1,
140.2,
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230.6,
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241.1,
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208.1,
153.4,
228.4,
162.4
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[
230.6,
153.4,
241.1,
162.4
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208.1,
166.6,
232.9,
175.6
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208.1,
179.8,
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208.1,
193,
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202
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230.6,
193,
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202
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208.1,
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228.4,
215.2
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230.6,
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208.1,
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228.4
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230.6,
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208.1,
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208.1,
245.8,
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254.8
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230.6,
245.8,
245.6,
254.8
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208.1,
259,
232.9,
268
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208.1,
272.2,
228.4,
281.2
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230.6,
272.2,
245.6,
281.2
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[
208.1,
285.4,
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294.4
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208.1,
298.6,
228.4,
307.6
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230.6,
298.6,
241.1,
307.6
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208.1,
311.8,
232.9,
320.8
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208.1,
325,
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334
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208.1,
338.2,
228.4,
347.2
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230.6,
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241.1,
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208.1,
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360.4
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230.6,
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208.1,
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208.1,
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230.6,
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[
"supplementary",
"materials",
"C17—C16—C21—C20",
"C15—C16—C21—C20",
"N2—C22—C23—C28",
"N2—C22—C23—C24",
"C28—C23—C24—C25",
"C22—C23—C24—C25",
"C23—C24—C25—C26",
"C24—C25—C26—C27",
"Hydrogen-bond",
"geometry",
"(Å,",
"°)",
"D—H···A",
"N1—H1C···Cl5",
"N2—H2···Cl5i",
"Symmetry",
"codes:",
"(i)",
"−x,",
"−y+1,",
"−z+1.",
"1.7",
"(9)",
"−177.3",
"(6)",
"85.7",
"(6)",
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"(6)",
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"(8)",
"178.7",
"(5)",
"1.5",
"(9)",
"0.1",
"(10)",
"C2—C1—N1—C15",
"C2—C1—N1—C8",
"C37—C36—N2—C22",
"C37—C36—N2—C29",
"C23—C22—N2—C36",
"C23—C22—N2—C29",
"C30—C29—N2—C36",
"C30—C29—N2—C22",
"−129.7",
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"104.2",
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"63.1",
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"−172.6",
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"175.0",
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"0.91",
"H···A",
"2.19",
"2.16",
"D···A",
"3.089",
"(5)",
"3.066",
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"D—H···A",
"168",
"172",
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[
"metal-organic",
"compounds",
"Acta",
"Crystallographica",
"Section",
"E",
"Structure",
"Reports",
"Online",
"ISSN",
"1600-5368",
"Bis(tribenzylammonium)",
"tetra-",
"chloridoaurate(III)",
"chloride",
"Yousef",
"Fazaeli,",
"Vahid",
"Amani,",
"Mostafa",
"M.",
"Amini*",
"and",
"Hamid",
"Reza",
"Khavasi",
"Department",
"of",
"Chemistry,",
"Shahid",
"Beheshti",
"University,",
"G.",
"C.,",
"Evin,",
"Tehran",
"1983963113,",
"Iran",
"Correspondence",
"e-mail:",
"m-pouramini@cc.sbu.ac.ir",
"Received",
"22",
"December",
"2009;",
"accepted",
"23",
"January",
"2010",
"Key",
"indicators:",
"single-crystal",
"X-ray",
"study;",
"T",
"=",
"298",
"K;",
"mean",
"(C–C)",
"=",
"0.010",
"A˚;",
"R",
"factor",
"=",
"0.051;",
"wR",
"factor",
"=",
"0.144;",
"data-to-parameter",
"ratio",
"=",
"27.7.",
"In",
"the",
"title",
"compound,",
"(C21H22N)2[AuCl4]Cl,",
"the",
"AuIII",
"atom",
"adopts",
"a",
"square-planar",
"coordination",
"geometry",
"defined",
"by",
"four",
"chloride",
"ions.",
"In",
"the",
"crystal",
"structure,",
"intermolecular",
"N—",
"H",
"Cl",
"hydrogen",
"bonds",
"link",
"the",
"organic",
"cations",
"and",
"the",
"uncoordinated",
"chloride",
"ion.",
"Related",
"literature",
"For",
"related",
"structures,",
"see:",
"Calleja",
"et",
"al.",
"(2001);",
"Hasan",
"et",
"al.",
"(1999);",
"Hojjat",
"Kashani",
"et",
"al.",
"(2008);",
"Jarvinen",
"et",
"al.",
"(1988);",
"Johnson",
"&",
"Steed",
"(1998);",
"Safari",
"et",
"al.",
"(2009);",
"Yıldırım",
"et",
"al.",
"(2009a,b);",
"Yap",
"et",
"al.",
"(1995);",
"Yousefi",
"et",
"al.",
"(2007);",
"Zeng",
"et",
"al.",
"(1994);",
"Zhang",
"et",
"al.",
"(2006).",
"Experimental",
"Crystal",
"data",
"(C21H22N)2[AuCl4]Cl",
"Mr",
"=",
"951.01",
"Triclinic,",
"P1",
"a",
"=",
"11.135",
"(1)",
"A˚",
"b",
"=",
"13.7920",
"(11)",
"A˚",
"c",
"=",
"13.8417",
"(12)",
"A˚",
"=",
"95.894",
"(7)",
"=",
"100.300",
"(7)",
"Data",
"collection",
"=",
"95.222",
"(7)",
"V",
"=",
"2067.4",
"(3)",
"A˚3",
"Z",
"=",
"2",
"Mo",
"K",
"radiation",
"=",
"3.91",
"mm",
"1",
"T",
"=",
"298",
"K",
"0.35",
"0.32",
"0.27",
"mm",
"Stoe",
"IPDS",
"II",
"diffractometer",
"Absorption",
"correction:",
"numerical",
"(X-RED;",
"Stoe",
"&",
"Cie,",
"2005)",
"Tmin",
"=",
"0.280,",
"Tmax",
"=",
"0.350",
"28425",
"measured",
"reflections",
"12513",
"independent",
"reflections",
"10542",
"reflections",
"with",
"I",
">",
"2",
"(I)",
"Rint",
"=",
"0.075",
"m212",
"Fazaeli",
"et",
"al.",
"doi:10.1107/S1600536810002886",
"Acta",
"Cryst.",
"(2010).",
"E66,",
"m212",
"Refinement",
"R[F",
"2",
">",
"2",
"(F",
"2)]",
"=",
"0.051",
"wR(F",
"2)",
"=",
"0.144",
"S",
"=",
"1.11",
"12513",
"reflections",
"Table",
"1",
"Selected",
"bond",
"lengths",
"(A˚",
").",
"Au1—Cl1",
"Au1—Cl2",
"451",
"parameters",
"H-atom",
"parameters",
"constrained",
"max",
"=",
"1.82",
"e",
"A˚",
"3",
"min",
"=",
"2.10",
"e",
"A˚",
"3",
"2.2574",
"(17)",
"2.2703",
"(15)",
"D—H",
"A",
"168",
"172",
"2.259",
"(2)",
"2.2891",
"(15)",
"Au1—Cl3",
"Au1—Cl4",
"Table",
"2",
"Hydrogen-bond",
"geometry",
"(A˚",
",",
").",
"D—H",
"A",
"N1—H1C",
"N2—H2",
"Cl5",
"Cl5i",
"D—H",
"0.91",
"0.91",
"H",
"2.19",
"2.16",
"A",
"D",
"A",
"3.089",
"(5)",
"3.066",
"(4)",
"Symmetry",
"code:",
"(i)",
"x;",
"y",
"þ",
"1;",
"z",
"þ",
"1.",
"Data",
"collection:",
"X-AREA",
"(Stoe",
"&",
"Cie,",
"2005);",
"cell",
"refinement:",
"X-",
"AREA;",
"data",
"reduction:",
"X-RED",
"(Stoe",
"&",
"Cie,",
"2005);",
"program(s)",
"used",
"to",
"solve",
"structure:",
"SHELXS97",
"(Sheldrick,",
"2008);",
"program(s)",
"used",
"to",
"refine",
"structure:",
"SHELXL97",
"(Sheldrick,",
"2008);",
"molecular",
"graphics:",
"ORTEP-3",
"(Farrugia,",
"1997);",
"software",
"used",
"to",
"prepare",
"material",
"for",
"publication:",
"WinGX",
"(Farrugia,",
"1999).",
"We",
"are",
"grateful",
"to",
"Shahid",
"Beheshti",
"University",
"for",
"financial",
"support.",
"Supplementary",
"data",
"and",
"figures",
"for",
"this",
"paper",
"are",
"available",
"from",
"the",
"IUCr",
"electronic",
"archives",
"(Reference:",
"HB5291).",
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"M.,",
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"(2006).",
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"E62,",
"m2018–m2020."
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454,
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494.5,
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488.8,
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333.5,
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313.8,
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346,
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367,
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395.9,
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409.7,
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433.6,
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445.6,
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470.8,
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483.8,
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511,
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520.8,
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530,
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558.3,
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642.4
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350.4,
634.4,
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367.7,
634.4,
386.4,
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388.8,
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405.8,
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313.8,
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651.4
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345.3,
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353.2,
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358.8,
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364.8,
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393,
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406,
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429.2,
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440.5,
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464.6,
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466.9,
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473.6,
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475.9,
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484.4,
643.4,
509.6,
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511.9,
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521,
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550,
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342.9,
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313.8,
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341.7,
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354.3,
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387.3,
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396.6,
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422.6,
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431.2,
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439.2,
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469,
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478.9,
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488.4,
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512.8,
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527.8,
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529.7,
661.3,
548.4,
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550.3,
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] | 79-2979940-0 |