Hydrogen-Bonded Homoleptic Fluoride-Diarylurea Complexes: Structure, Reactivity, and Coordinating Power.
Pfeifer, Lukas; Engle, Keary M.; Pidgeon, George W.; Sparkes, Hazel A.; Thompson, Amber L.; Brown, John M.; Gouverneur, Véronique; Journal of the American Chemical Society 138 (2016) 13314–; doi:10.1021/jacs.6b07501

data_4125264
_publ_section_title
;
 Hydrogen-Bonded Homoleptic Fluoride-Diarylurea Complexes: Structure,
 Reactivity, and Coordinating Power.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13314
_journal_paper_doi               10.1021/jacs.6b07501
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '2(C19 H24 N2 O), C16 H36 N, F'
_chemical_formula_sum            'C54 H84 F N5 O2'
_chemical_formula_weight         854.29
_chemical_melting_point          ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2013-06-06
_audit_creation_method           CRYSTALS_ver_14.52
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   36.1165(4)
_cell_length_b                   36.1165(4)
_cell_length_c                   45.7915(5)
_cell_measurement_reflns_used    44105
_cell_measurement_temperature    150
_cell_measurement_theta_max      62
_cell_measurement_theta_min      3
_cell_volume                     51728.1(10)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18178
_diffrn_reflns_theta_full        61.147
_diffrn_reflns_theta_max         62.394
_diffrn_reflns_theta_min         3.422
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pate
_exptl_crystal_F_000             16848
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1770
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     4028
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.0045915
_refine_ls_shift/su_mean         0.0002587
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.79 -4.38 -1.70 -3.93 -2.35 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0863
_reflns_limit_h_max              20
_reflns_limit_h_min              -41
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              52
_reflns_limit_l_min              0
_reflns_number_gt                9610
_reflns_number_total             18178
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   6.22
_oxford_diffrn_Wilson_scale      16.75
_oxford_refine_ls_r_factor_ref   0.0971
_oxford_refine_ls_scale          0.3401(5)
_oxford_reflns_number_all        18074
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 054gwp13
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
EQUIV PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART(4002,OCC) 
EQUIV PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART(5002,OCC) 
RIDE N   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE N   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE N   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 119,X'S) H   (1191,X'S) H   (1192,X'S) H   (1193,X'S) 
RIDE N   ( 121,X'S) H   (1211,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) H   (1292,X'S) H   (1293,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) H   (1303,X'S) 
RIDE N   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE N   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE N   ( 131,X'S) H   (1311,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) H   (1393,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) H   (1403,X'S) 
RIDE N   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) H   (1492,X'S) H   (1493,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) H   (1502,X'S) H   (1503,X'S) 
RIDE N   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) H   ( 593,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE N   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) H   ( 693,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) H   (1593,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) H   (1602,X'S) H   (1603,X'S) 
RIDE C   ( 168,X'S) H   (1681,X'S) 
RIDE C   ( 169,X'S) H   (1691,X'S) H   (1692,X'S) H   (1693,X'S) 
RIDE C   ( 170,X'S) H   (1701,X'S) H   (1702,X'S) H   (1703,X'S) 
RIDE N   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE N   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE N   ( 171,X'S) H   (1711,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) 
RIDE C   ( 174,X'S) H   (1741,X'S) 
RIDE C   ( 176,X'S) H   (1761,X'S) 
RIDE C   ( 177,X'S) H   (1771,X'S) 
RIDE C   ( 178,X'S) H   (1781,X'S) 
RIDE C   ( 179,X'S) H   (1791,X'S) H   (1792,X'S) H   (1793,X'S) 
RIDE C   ( 180,X'S) H   (1801,X'S) H   (1802,X'S) H   (1803,X'S) 
RIDE N   ( 181,X'S) H   (1811,X'S) 
RIDE C   ( 183,X'S) H   (1831,X'S) 
RIDE C   ( 184,X'S) H   (1841,X'S) 
RIDE C   ( 186,X'S) H   (1861,X'S) 
RIDE C   ( 187,X'S) H   (1871,X'S) 
RIDE C   ( 188,X'S) H   (1881,X'S) 
RIDE C   ( 189,X'S) H   (1891,X'S) H   (1892,X'S) H   (1893,X'S) 
RIDE C   ( 190,X'S) H   (1901,X'S) H   (1902,X'S) H   (1903,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) H   (1203,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 203,X'S) H   (2031,X'S) H   (2032,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) H   (2042,X'S) 
RIDE C   ( 205,X'S) H   (2051,X'S) H   (2052,X'S) H   (2053,X'S) 
RIDE C   ( 206,X'S) H   (2061,X'S) H   (2062,X'S) 
RIDE C   ( 207,X'S) H   (2071,X'S) H   (2072,X'S) 
RIDE C   ( 208,X'S) H   (2081,X'S) H   (2082,X'S) 
RIDE C   ( 209,X'S) H   (2091,X'S) H   (2092,X'S) H   (2093,X'S) 
RIDE C   ( 210,X'S) H   (2101,X'S) H   (2102,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) H   (2112,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) H   (2122,X'S) 
RIDE C   ( 213,X'S) H   (2131,X'S) H   (2132,X'S) H   (2133,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) H   (2142,X'S) 
RIDE C   ( 215,X'S) H   (2151,X'S) H   (2152,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) H   (2162,X'S) 
RIDE C   ( 217,X'S) H   (2171,X'S) H   (2172,X'S) H   (2173,X'S) 
RIDE C   ( 222,X'S) H   (2221,X'S) H   (2222,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) H   (2232,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) H   (2242,X'S) 
RIDE C   ( 225,X'S) H   (2251,X'S) H   (2252,X'S) H   (2253,X'S) 
RIDE C   ( 226,X'S) H   (2261,X'S) H   (2262,X'S) 
RIDE C   ( 227,X'S) H   (2271,X'S) H   (2272,X'S) 
RIDE C   ( 228,X'S) H   (2281,X'S) H   (2282,X'S) 
RIDE C   ( 229,X'S) H   (2291,X'S) H   (2292,X'S) H   (2293,X'S) 
RIDE C   ( 230,X'S) H   (2301,X'S) H   (2302,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2322,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) H   (2332,X'S) H   (2333,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) H   (2342,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) H   (2352,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) 
RIDE C   ( 237,X'S) H   (2371,X'S) H   (2372,X'S) H   (2373,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
SAME  N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  AND 
CONT  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18)  AND 
CONT  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  AND 
CONT  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28)  AND 
CONT  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  AND 
CONT  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38)  AND 
CONT  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48)  AND 
CONT  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68)  AND 
CONT  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78)  AND 
CONT  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78)  AND 
CONT  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88)  AND 
CONT  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88)  AND 
CONT  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118)  AND 
CONT  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118)  AND 
CONT  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128)  AND 
CONT  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128)  AND 
CONT  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138)  AND 
CONT  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138)  AND 
CONT  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148)  AND 
CONT  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168)  AND 
CONT  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178)  AND 
CONT  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178)  AND 
CONT  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188)  AND 
CONT  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
SIMU  0.01   N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  AND 
CONT  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18)  AND 
CONT  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  AND 
CONT  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28)  AND 
CONT  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  AND 
CONT  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38)  AND 
CONT  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48)  AND 
CONT  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68)  AND 
CONT  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78)  AND 
CONT  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78)  AND 
CONT  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88)  AND 
CONT  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88)  AND 
CONT  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118)  AND 
CONT  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118)  AND 
CONT  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128)  AND 
CONT  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128)  AND 
CONT  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138)  AND 
CONT  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138)  AND 
CONT  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148)  AND 
CONT  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168)  AND 
CONT  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178)  AND 
CONT  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178)  AND 
CONT  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188)  AND 
CONT  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
DELU  0.01   N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18)  AND 
CONT  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18)  AND 
CONT  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28)  AND 
CONT  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28)  AND 
CONT  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38)  AND 
CONT  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38)  AND 
CONT  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48)  AND 
CONT  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68)  AND 
CONT  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78)  AND 
CONT  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78)  AND 
CONT  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88)  AND 
CONT  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88)  AND 
CONT  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118)  AND 
CONT  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118)  AND 
CONT  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128)  AND 
CONT  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128)  AND 
CONT  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138)  AND 
CONT  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138)  AND 
CONT  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148)  AND 
CONT  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148)  AND 
CONT  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158)  AND 
CONT  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158)  AND 
CONT  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168)  AND 
CONT  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168)  AND 
CONT  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178)  AND 
CONT  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178)  AND 
CONT  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188)  AND 
CONT  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
SAME  O(1)  C(1)  N(11)  C(12)  N(21)  C(22)  AND 
CONT  O(1)  C(1)  N(21)  C(22)  N(11)  C(12)  AND 
CONT  O(2)  C(2)  N(31)  C(32)  N(41)  C(42)  AND 
CONT  O(2)  C(2)  N(41)  C(42)  N(31)  C(32)  AND 
CONT  O(4)  C(4)  N(71)  C(72)  N(81)  C(82)  AND 
CONT  O(4)  C(4)  N(81)  C(82)  N(71)  C(72)  AND 
CONT  O(101)  C(101)  N(111)  C(112)  N(121)  C(122)  AND 
CONT  O(101)  C(101)  N(121)  C(122)  N(111)  C(112)  AND 
CONT  O(102)  C(102)  N(131)  C(132)  N(141)  C(142)  AND 
CONT  O(102)  C(102)  N(141)  C(142)  N(131)  C(132)  AND 
CONT  O(104)  C(104)  N(171)  C(172)  N(181)  C(182)  AND 
CONT  O(104)  C(104)  N(181)  C(182)  N(171)  C(172) 
SIMU  0.01  O(1)  C(1)  N(11)  C(12)  N(21)  C(22)  AND 
CONT  O(1)  C(1)  N(21)  C(22)  N(11)  C(12)  AND 
CONT  O(2)  C(2)  N(31)  C(32)  N(41)  C(42)  AND 
CONT  O(2)  C(2)  N(41)  C(42)  N(31)  C(32)  AND 
CONT  O(4)  C(4)  N(71)  C(72)  N(81)  C(82)  AND 
CONT  O(4)  C(4)  N(81)  C(82)  N(71)  C(72)  AND 
CONT  O(101)  C(101)  N(111)  C(112)  N(121)  C(122)  AND 
CONT  O(101)  C(101)  N(121)  C(122)  N(111)  C(112)  AND 
CONT  O(102)  C(102)  N(131)  C(132)  N(141)  C(142)  AND 
CONT  O(102)  C(102)  N(141)  C(142)  N(131)  C(132)  AND 
CONT  O(104)  C(104)  N(171)  C(172)  N(181)  C(182)  AND 
CONT  O(104)  C(104)  N(181)  C(182)  N(171)  C(172) 
DELU  0.01  O(1)  C(1)  N(11)  C(12)  N(21)  C(22)  AND 
CONT  O(1)  C(1)  N(21)  C(22)  N(11)  C(12)  AND 
CONT  O(2)  C(2)  N(31)  C(32)  N(41)  C(42)  AND 
CONT  O(2)  C(2)  N(41)  C(42)  N(31)  C(32)  AND 
CONT  O(4)  C(4)  N(71)  C(72)  N(81)  C(82)  AND 
CONT  O(4)  C(4)  N(81)  C(82)  N(71)  C(72)  AND 
CONT  O(101)  C(101)  N(111)  C(112)  N(121)  C(122)  AND 
CONT  O(101)  C(101)  N(121)  C(122)  N(111)  C(112)  AND 
CONT  O(102)  C(102)  N(131)  C(132)  N(141)  C(142)  AND 
CONT  O(102)  C(102)  N(141)  C(142)  N(131)  C(132)  AND 
CONT  O(104)  C(104)  N(171)  C(172)  N(181)  C(182)  AND 
CONT  O(104)  C(104)  N(181)  C(182)  N(171)  C(172) 
SAME  C(15)  C(18)  C(19)  C(20)  AND 
CONT  C(15)  C(18)  C(20)  C(19)  AND 
CONT  C(25)  C(28)  C(29)  C(30)  AND 
CONT  C(25)  C(28)  C(30)  C(29)  AND 
CONT  C(35)  C(38)  C(39)  C(40)  AND 
CONT  C(35)  C(38)  C(40)  C(39)  AND 
CONT  C(45)  C(48)  C(49)  C(50)  AND 
CONT  C(45)  C(48)  C(50)  C(49)  AND 
CONT  C(55)  C(58)  C(59)  C(60)  AND 
CONT  C(55)  C(58)  C(60)  C(59)  AND 
CONT  C(65)  C(68)  C(69)  C(70)  AND 
CONT  C(65)  C(68)  C(70)  C(69)  AND 
CONT  C(75)  C(78)  C(79)  C(80)  AND 
CONT  C(75)  C(78)  C(80)  C(79)  AND 
CONT  C(85)  C(88)  C(89)  C(90)  AND 
CONT  C(85)  C(88)  C(90)  C(89)  AND 
CONT  C(115)  C(118)  C(119)  C(120)  AND 
CONT  C(115)  C(118)  C(120)  C(119)  AND 
CONT  C(125)  C(128)  C(129)  C(130)  AND 
CONT  C(125)  C(128)  C(130)  C(129)  AND 
CONT  C(135)  C(138)  C(139)  C(140)  AND 
CONT  C(135)  C(138)  C(140)  C(139)  AND 
CONT  C(145)  C(148)  C(149)  C(150)  AND 
CONT  C(145)  C(148)  C(150)  C(149)  AND 
CONT  C(55)  C(158)  C(159)  C(160)  AND 
CONT  C(55)  C(158)  C(160)  C(159)  AND 
CONT  C(65)  C(168)  C(169)  C(170)  AND 
CONT  C(65)  C(168)  C(170)  C(169)  AND 
CONT  C(175)  C(178)  C(179)  C(180)  AND 
CONT  C(175)  C(178)  C(180)  C(179)  AND 
CONT  C(185)  C(188)  C(189)  C(190)  AND 
CONT  C(185)  C(188)  C(190)  C(189) 
SIMU  0.01   C(15)  C(18)  C(19)  C(20)  AND 
CONT  C(15)  C(18)  C(20)  C(19)  AND 
CONT  C(25)  C(28)  C(29)  C(30)  AND 
CONT  C(25)  C(28)  C(30)  C(29)  AND 
CONT  C(35)  C(38)  C(39)  C(40)  AND 
CONT  C(35)  C(38)  C(40)  C(39)  AND 
CONT  C(45)  C(48)  C(49)  C(50)  AND 
CONT  C(45)  C(48)  C(50)  C(49)  AND 
CONT  C(55)  C(58)  C(59)  C(60)  AND 
CONT  C(55)  C(58)  C(60)  C(59)  AND 
CONT  C(65)  C(68)  C(69)  C(70)  AND 
CONT  C(65)  C(68)  C(70)  C(69)  AND 
CONT  C(75)  C(78)  C(79)  C(80)  AND 
CONT  C(75)  C(78)  C(80)  C(79)  AND 
CONT  C(85)  C(88)  C(89)  C(90)  AND 
CONT  C(85)  C(88)  C(90)  C(89)  AND 
CONT  C(115)  C(118)  C(119)  C(120)  AND 
CONT  C(115)  C(118)  C(120)  C(119)  AND 
CONT  C(125)  C(128)  C(129)  C(130)  AND 
CONT  C(125)  C(128)  C(130)  C(129)  AND 
CONT  C(135)  C(138)  C(139)  C(140)  AND 
CONT  C(135)  C(138)  C(140)  C(139)  AND 
CONT  C(145)  C(148)  C(149)  C(150)  AND 
CONT  C(145)  C(148)  C(150)  C(149)  AND 
CONT  C(55)  C(158)  C(159)  C(160)  AND 
CONT  C(55)  C(158)  C(160)  C(159)  AND 
CONT  C(65)  C(168)  C(169)  C(170)  AND 
CONT  C(65)  C(168)  C(170)  C(169)  AND 
CONT  C(175)  C(178)  C(179)  C(180)  AND 
CONT  C(175)  C(178)  C(180)  C(179)  AND 
CONT  C(185)  C(188)  C(189)  C(190)  AND 
CONT  C(185)  C(188)  C(190)  C(189) 
DELU  0.01   C(15)  C(18)  C(19)  C(20)  AND 
CONT  C(15)  C(18)  C(20)  C(19)  AND 
CONT  C(25)  C(28)  C(29)  C(30)  AND 
CONT  C(25)  C(28)  C(30)  C(29)  AND 
CONT  C(35)  C(38)  C(39)  C(40)  AND 
CONT  C(35)  C(38)  C(40)  C(39)  AND 
CONT  C(45)  C(48)  C(49)  C(50)  AND 
CONT  C(45)  C(48)  C(50)  C(49)  AND 
CONT  C(55)  C(58)  C(59)  C(60)  AND 
CONT  C(55)  C(58)  C(60)  C(59)  AND 
CONT  C(65)  C(68)  C(69)  C(70)  AND 
CONT  C(65)  C(68)  C(70)  C(69)  AND 
CONT  C(75)  C(78)  C(79)  C(80)  AND 
CONT  C(75)  C(78)  C(80)  C(79)  AND 
CONT  C(85)  C(88)  C(89)  C(90)  AND 
CONT  C(85)  C(88)  C(90)  C(89)  AND 
CONT  C(115)  C(118)  C(119)  C(120)  AND 
CONT  C(115)  C(118)  C(120)  C(119)  AND 
CONT  C(125)  C(128)  C(129)  C(130)  AND 
CONT  C(125)  C(128)  C(130)  C(129)  AND 
CONT  C(135)  C(138)  C(139)  C(140)  AND 
CONT  C(135)  C(138)  C(140)  C(139)  AND 
CONT  C(145)  C(148)  C(149)  C(150)  AND 
CONT  C(145)  C(148)  C(150)  C(149)  AND 
CONT  C(55)  C(158)  C(159)  C(160)  AND 
CONT  C(55)  C(158)  C(160)  C(159)  AND 
CONT  C(65)  C(168)  C(169)  C(170)  AND 
CONT  C(65)  C(168)  C(170)  C(169)  AND 
CONT  C(175)  C(178)  C(179)  C(180)  AND 
CONT  C(175)  C(178)  C(180)  C(179)  AND 
CONT  C(185)  C(188)  C(189)  C(190)  AND 
CONT  C(185)  C(188)  C(190)  C(189) 
PLANAR  N(11)  C(12)  C(13)  C(14)  C(15)  C(16)  C(17)  C(18) 
PLANAR  N(11)  C(12)  C(17)  C(16)  C(15)  C(14)  C(13)  C(18) 
PLANAR  N(21)  C(22)  C(23)  C(24)  C(25)  C(26)  C(27)  C(28) 
PLANAR  N(21)  C(22)  C(27)  C(26)  C(25)  C(24)  C(23)  C(28) 
PLANAR  N(31)  C(32)  C(33)  C(34)  C(35)  C(36)  C(37)  C(38) 
PLANAR  N(31)  C(32)  C(37)  C(36)  C(35)  C(34)  C(33)  C(38) 
PLANAR  N(41)  C(42)  C(43)  C(44)  C(45)  C(46)  C(47)  C(48) 
PLANAR  N(41)  C(42)  C(47)  C(46)  C(45)  C(44)  C(43)  C(48) 
PLANAR  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(58) 
PLANAR  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(58) 
PLANAR  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(68) 
PLANAR  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(68) 
PLANAR  N(71)  C(72)  C(73)  C(74)  C(75)  C(76)  C(77)  C(78) 
PLANAR  N(71)  C(72)  C(77)  C(76)  C(75)  C(74)  C(73)  C(78) 
PLANAR  N(81)  C(82)  C(83)  C(84)  C(85)  C(86)  C(87)  C(88) 
PLANAR  N(81)  C(82)  C(87)  C(86)  C(85)  C(84)  C(83)  C(88) 
PLANAR  N(111)  C(112)  C(113)  C(114)  C(115) C(116)  C(117)  C(118) 
PLANAR  N(111)  C(112)  C(117)  C(116)  C(115) C(114)  C(113)  C(118) 
PLANAR  N(121)  C(122)  C(123)  C(124)  C(125) C(126)  C(127)  C(128) 
PLANAR  N(121)  C(122)  C(127)  C(126)  C(125) C(124)  C(123)  C(128) 
PLANAR  N(131)  C(132)  C(133)  C(134)  C(135) C(136)  C(137)  C(138) 
PLANAR  N(131)  C(132)  C(137)  C(136)  C(135) C(134)  C(133)  C(138) 
PLANAR  N(141)  C(142)  C(143)  C(144)  C(145) C(146)  C(147)  C(148) 
PLANAR  N(141)  C(142)  C(147)  C(146)  C(145) C(144)  C(143)  C(148) 
PLANAR  N(51)  C(52)  C(53)  C(54)  C(55)  C(56)  C(57)  C(158) 
PLANAR  N(51)  C(52)  C(57)  C(56)  C(55)  C(54)  C(53)  C(158) 
PLANAR  N(61)  C(62)  C(63)  C(64)  C(65)  C(66)  C(67)  C(168) 
PLANAR  N(61)  C(62)  C(67)  C(66)  C(65)  C(64)  C(63)  C(168) 
PLANAR  N(171)  C(172)  C(173)  C(174)  C(175) C(176)  C(177)  C(178) 
PLANAR  N(171)  C(172)  C(177)  C(176)  C(175) C(174)  C(173)  C(178) 
PLANAR  N(181)  C(182)  C(183)  C(184)  C(185) C(186)  C(187)  C(188) 
PLANAR  N(181)  C(182)  C(187)  C(186)  C(185) C(184)  C(183)  C(188) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_cod_data_source_file            ja6b07501_si_002.cif
_cod_data_source_block           2k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125254--4125278.cif.
;
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C54 H84 F1 N5 O2'
_cod_database_code               4125264