Redox, transmetalation, and stacking properties of tetrathiafulvalene-2,3,6,7-tetrathiolate bridged tin, nickel, and palladium compounds
Xie, Jiaze; Boyn, Jan-Niklas; Filatov, Alexander S.; McNeece, Andrew J.; Mazziotti, David A.; Anderson, John S.; Chemical Science 11 (2020) 1066–1078; doi:10.1039/C9SC04381K

data_1556883
_publ_section_title
;
 Redox, transmetalation, and stacking properties of
 tetrathiafulvalene-2,3,6,7-tetrathiolate bridged tin, nickel, and
 palladium compounds
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1066
_journal_page_last               1078
_journal_paper_doi               10.1039/C9SC04381K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '6(C58 H48 P4 Pd2 S8), 6(C32 H12 B F24)'
_chemical_formula_sum            'C540 H360 B6 F144 P24 Pd12 S48'
_chemical_formula_weight         13208.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-10 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.011(3)
_cell_angle_beta                 91.984(3)
_cell_angle_gamma                99.304(3)
_cell_formula_units_Z            2
_cell_length_a                   29.421(4)
_cell_length_b                   31.324(5)
_cell_length_c                   35.123(5)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.24
_cell_volume                     31897(8)
_computing_cell_refinement       'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1701
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            362133
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.037
_diffrn_reflns_theta_max         21.037
_diffrn_reflns_theta_min         0.581
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1366 before and 0.0771 after correction. 
The Ratio of minimum to maximum transmission is 0.8079. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       plate
_exptl_crystal_F_000             13212
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.247
_refine_diff_density_min         -3.715
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         68469
_refine_ls_number_restraints     1269
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.2699
_refine_ls_R_factor_gt           0.1770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+2027.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3523
_refine_ls_wR_factor_ref         0.3959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35669
_reflns_number_total             68469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04381k3.cif
_cod_data_source_block           am_1_80mmrunsonly
_cod_depositor_comments
;Adding full bibliography for 1556876--1556883.cif.

 Adding full bibliography for 1556876--1556883.cif.
;
_cod_original_cell_volume        31896(8)
_cod_database_code               1556883
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C310-C309
 1.468 with sigma of 0.02
 P2-C19 \\sim P1-C20 \\sim P4-C34 \\sim P3-C33
 with sigma of 0.02
 C33-C34 \\sim C19-C20
 with sigma of 0.02
 P6-C104 \\sim P5-C103 \\sim P8-C78 \\sim P7-C77
 with sigma of 0.02
 C104-C103 \\sim C78-C77
 with sigma of 0.02
 P10-C129 \\sim P9-C130 \\sim P12-C173
 with sigma of 0.02
 P5-C97 \\sim P5-C91 \\sim P6-C105 \\sim P2-C13 \\sim P2-C7 \\sim P1-C21 \\sim
P1-C27 \\sim P8-C79 \\sim P8-
 C85 \\sim P7-C65 \\sim P7-C71 \\sim P3-C41 \\sim P3-C35 \\sim P4-C47 \\sim
P4-C53
 with sigma of 0.02
 P18-C252 \\sim P17-C251 \\sim P20-C278
 with sigma of 0.02
 P17-C251 \\sim P18-C252 \\sim P20-C278
 with sigma of 0.02
 P13-C232 \\sim P14-C231 \\sim P15-C217
 with sigma of 0.02
 F15-C356 \\sim F13-C356 \\sim F14-C356
 with sigma of 0.02
 C461-B4 \\sim C453-B4 \\sim C469-B4 \\sim C445-B4
 with sigma of 0.02
 C474-B4 \\sim B4-C470
 with sigma of 0.02
 C474-B4 \\sim C462-B4 \\sim C466-B4 \\sim C470-B4
 with sigma of 0.02
 C437-B3 \\sim C421-B3 \\sim C429-B3 \\sim C413-B3
 with sigma of 0.02
 C231-C232 \\sim C218-C217
 with sigma of 0.02
 P16-C218 \\sim P15-C217 \\sim P13-C232 \\sim P14-C231
 with sigma of 0.02
 Pd7-P13 \\sim Pd7-P14 \\sim Pd8-P16 \\sim Pd8-P15
 with sigma of 0.02
 C405-B2 \\sim C381-B2 \\sim C389-B2 \\sim C397-B2
 with sigma of 0.02
 C413-B3 \\sim C429-B3 \\sim C437-B3 \\sim C421-B3
 with sigma of 0.02
 C453-B4 \\sim C445-B4 \\sim C469-B4 \\sim C461-B4
 with sigma of 0.02
 C493-B5 \\sim C477-B5 \\sim C501-B5 \\sim C485-B5
 with sigma of 0.02
 C525-B6 \\sim C509-B6 \\sim C517-B6 \\sim C533-B6
 with sigma of 0.02
 C310-C309 \\sim C336-C335
 with sigma of 0.02
 P22-C310 \\sim P21-C309 \\sim P24-C335 \\sim P23-C336
 with sigma of 0.02
 Pd11-P22 \\sim Pd11-P21 \\sim Pd12-P23 \\sim Pd12-P24
 with sigma of 0.02
 F17X-C355 \\sim F16-C355 \\sim F16X-C355 \\sim F18-C355 \\sim F18X-C355 \\sim
F17-C355
 with sigma of 0.02
 F78X-C468 \\sim F78-C468 \\sim F76X-C468 \\sim F76-C468 \\sim F77X-C468 \\sim
F77-C468
 with sigma of 0.02
 F140-C531 \\sim F1C-C531 \\sim F139-C531 \\sim F1A-C531 \\sim F141-C531 \\sim
F1B-C531
 with sigma of 0.02
 F133-C540 \\sim F1E-C540 \\sim F135-C540 \\sim F1F-C540 \\sim F134-C540 \\sim
F1D-C540
 with sigma of 0.02
 F12X-C1Y \\sim F12-C1Y \\sim F11X-C1Y \\sim F11-C1Y \\sim F10X-C1Y \\sim
F10-C1Y
 with sigma of 0.02
 F85X-C476 \\sim F85-C476 \\sim F86-C476 \\sim F86X-C476 \\sim F87-C476 \\sim
F87X-C476
 with sigma of 0.02
 F75-C467 \\sim F74-C467 \\sim F73-C467
 with sigma of 0.02
3. Restrained planarity
 B2, C405, C406, C410
 with sigma of 0.1
 B2, C381, C382, C386
 with sigma of 0.1
 B2, C389, C390, C394
 with sigma of 0.1
 C397, B2, C398, C402
 with sigma of 0.1
 B3, C421, C422, C426
 with sigma of 0.1
 B3, C437, C438, C442
 with sigma of 0.1
 C429, B3, C430, C434
 with sigma of 0.1
 B3, C413, C414, C418
 with sigma of 0.1
 B4, C461, C462, C466
 with sigma of 0.1
 B4, C453, C454, C458
 with sigma of 0.1
 B4, C445, C446, C450
 with sigma of 0.1
 B4, C469, C470, C474
 with sigma of 0.1
 B5, C501, C502, C506
 with sigma of 0.1
 B5, C493, C494, C498
 with sigma of 0.1
 B5, C485, C486, C490
 with sigma of 0.1
 B5, C477, C478, C482
 with sigma of 0.1
 B6, C517, C518, C522
 with sigma of 0.1
 B6, C525, C526, C530
 with sigma of 0.1
 B6, C533, C534, C538
 with sigma of 0.1
 B6, C509, C510, C514
 with sigma of 0.1
 C504, C503, C505, C506, C501, C502, B5
 with sigma of 0.001
 B1, C349, C354, C350
 with sigma of 0.1
 B2, C397, C398, C402
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C292) \\sim Ueq, Uanis(C296) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C60) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C62) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C147) \\sim Ueq, Uanis(C145) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(S24) \\sim Ueq, Uanis(S22) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(S18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C179) \\sim Ueq, Uanis(C175) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C180) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C235) \\sim Ueq, Uanis(C237) \\sim Ueq, Uanis(C238) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C234) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C291) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: F139(0.5) F140(0.5) F141(0.5) F133(0.5) F134(0.5) F135(0.5)
 F16(0.5) F17(0.5) F18(0.5) F10(0.5) F11(0.5) F12(0.5) F76(0.5) F77(0.5)
 F78(0.5) F85(0.5) F86(0.5) F87(0.5) F16X(0.5) F18X(0.5) F17X(0.5) F78X(0.5)
 F77X(0.5) F76X(0.5) F1A(0.5) F1B(0.5) F1C(0.5) F1D(0.5) F1E(0.5) F1F(0.5)
 F12X(0.5) F10X(0.5) F11X(0.5) F87X(0.5) F86X(0.5) F85X(0.5)
 Fixed Uiso: B5(0.1) F124(0.1) F125(0.1) F126(0.1) C516(0.1) F139(0.1)
 F140(0.1) F141(0.1) C531(0.1) F133(0.1) F134(0.1) F135(0.1) F13(0.1) F14(0.1)
 F15(0.1) F16(0.1) F17(0.1) F18(0.1) C355(0.1) C356(0.1) F7(0.1) F8(0.1)
 F9(0.1) F10(0.1) F11(0.1) F12(0.1) C1Y(0.1) C364(0.1) F19(0.1) F20(0.1)
 F21(0.1) F22(0.1) F23(0.1) F24(0.1) C371(0.1) C372(0.1) C384(0.1) F25(0.1)
 F26(0.1) F27(0.1) F28(0.1) F29(0.1) F30(0.1) C381(0.1) C382(0.1) C383(0.1)
 C385(0.1) C386(0.1) C387(0.1) C388(0.1) C392(0.1) F37(0.1) F38(0.1) F39(0.1)
 F40(0.1) F41(0.1) F42(0.1) C389(0.1) C390(0.1) C391(0.1) C393(0.1) C394(0.1)
 C395(0.1) C396(0.1) F34(0.1) F35(0.1) F36(0.1) C404(0.1) F43(0.1) F44(0.1)
 F45(0.1) F46(0.1) F47(0.1) F48(0.1) C411(0.1) C412(0.1) F67(0.1) F68(0.1)
 F69(0.1) C427(0.1) F94(0.1) F95(0.1) F96(0.1) C460(0.1) F73(0.1) F74(0.1)
 F75(0.1) F76(0.1) F77(0.1) F78(0.1) C467(0.1) F85(0.1) F86(0.1) F87(0.1)
 F88(0.1) F89(0.1) F90(0.1) C475(0.1) C480(0.1) F109(0.1) F110(0.1) F111(0.1)
 F112(0.1) F113(0.1) F114(0.1) C477(0.1) C478(0.1) C479(0.1) C481(0.1)
 C482(0.1) C483(0.1) C484(0.1) C488(0.1) F115(0.1) F116(0.1) F117(0.1)
 F118(0.1) F119(0.1) F120(0.1) C485(0.1) C486(0.1) C487(0.1) C489(0.1)
 C490(0.1) C491(0.1) C492(0.1) C496(0.1) F97(0.1) F98(0.1) F99(0.1) F100(0.1)
 F101(0.1) F102(0.1) C493(0.1) C494(0.1) C495(0.1) C497(0.1) C498(0.1)
 C499(0.1) C500(0.1) C504(0.1) F103(0.1) F104(0.1) F105(0.1) F106(0.1)
 F107(0.1) F108(0.1) C501(0.1) C502(0.1) C503(0.1) C505(0.1) C506(0.1)
 C507(0.1) C508(0.1) F78X(0.1) F77X(0.1) F76X(0.1) F1A(0.1) F1B(0.1) F1C(0.1)
 F1D(0.1) F1E(0.1) F1F(0.1) F12X(0.1) F10X(0.1) F11X(0.1) F87X(0.1) F86X(0.1)
 F85X(0.1)
7.a Free rotating group:
 C512(F121,F122,F123,F124,F125,F126,C509,C510,C511,C513,C514,C515,C516),
 C520(F127,F128,F129,F130,F131,F132,C517,C518,C519,C521,C522,C523,C524),
 C528(F139,F140,F141,F142,F143,F144,C525,C526,C527,C529,C530,C531,C532),
 C536(F133,F134,F135,F136,F137,F138,C533,C534,C535,C537,C538,C539,C540),
 C94(C91,C92,C93,C95,C96), C352(F13,F14,F15,F16,F17,F18,C349,C350,C351,C353,
 C354,C355,C356), C360(F7,F8,F9,F10,F11,F12,C1Y,C357,C358,C361,C362,C363,C364),
 C368(F19,F20,F21,F22,F23,F24,C365,C366,C367,C369,C370,C371,C372), C376(F1,F2,
 F3,F4,F5,F6,C373,C374,C375,C377,C378,C379,C380), C384(F25,F26,F27,F28,F29,F30,
 C381,C382,C383,C385,C386,C387,C388), C392(F37,F38,F39,F40,F41,F42,C389,C390,
 C391,C393,C394,C395,C396), C400(F31,F32,F33,F34,F35,F36,C398,C399,C401,C402,
 C403,C404), C408(F43,F44,F45,F46,F47,F48,C405,C406,C407,C409,C410,C411,C412),
 C416(F49,F50,F51,F52,F53,F54,C413,C414,C415,C417,C418,C419,C420), C424(F67,F68,
 F69,F70,F71,F72,C421,C422,C423,C425,C426,C427,C428), C440(F61,F62,F63,F64,F65,
 F66,C437,C438,C439,C441,C442,C443,C444), C448(F79,F80,F81,F82,F83,F84,C445,
 C446,C447,C449,C450,C451,C452), C456(F91,F92,F93,F94,F95,F96,C453,C454,C455,
 C457,C458,C459,C460), C464(F73,F74,F75,F76,F77,F78,C461,C462,C463,C465,C466,
 C467,C468), C472(F85,F86,F87,F88,F89,F90,C469,C470,C471,C473,C474,C475,C476),
 C480(F109,F110,F111,F112,F113,F114,C477,C478,C479,C481,C482,C483,C484),
 C488(F115,F116,F117,F118,F119,F120,C485,C486,C487,C489,C490,C491,C492),
 C496(F97,F98,F99,F100,F101,F102,C493,C494,C495,C497,C498,C499,C500), C504(F103,
 F104,F105,F106,F107,F108,C501,C502,C503,C505,C506,C507,C508)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C33(H33A,H33B), C34(H34A,H34B), C77(H77A,
 H77B), C78(H78A,H78B), C103(H10A,H10B), C104(H10C,H10D), C129(H12A,H12B),
 C130(H13A,H13B), C173(H17A,H17B), C174(H17C,H17D), C217(H21A,H21B), C218(H21C,
 H21D), C231(H23A,H23B), C232(H23C,H23D), C251(H25A,H25B), C252(H25C,H25D),
 C277(H27A,H27B), C278(H27C,H27D), C309(H30A,H30B), C310(H31A,H31B), C335(H33C,
 H33D), C336(H33E,H33F)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C18(H18), C17(H17), C16(H16),
 C15(H15), C14(H14), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C28(H28), C39(H39), C38(H38), C37(H37),
 C36(H36), C40(H40), C45(H45), C44(H44), C43(H43), C42(H42), C46(H46), C51(H51),
  C52(H52), C48(H48), C49(H49), C50(H50), C54(H54), C58(H58), C57(H57),
 C56(H56), C55(H55), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C76(H76),
  C75(H75), C74(H74), C73(H73), C72(H72), C83(H83), C84(H84), C80(H80),
 C81(H81), C82(H82), C90(H90), C89(H89), C88(H88), C87(H87), C86(H86), C98(H98),
  C99(H99), C100(H100), C101(H101), C102(H102), C106(H106), C107(H107),
 C108(H108), C109(H109), C110(H110), C121(H121), C122(H122), C118(H118),
 C119(H119), C120(H120), C124(H124), C125(H125), C126(H126), C127(H127),
 C123(H123), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C138(H138), C137(H137), C141(H141), C140(H140), C139(H139), C150(H150),
 C151(H151), C152(H152), C153(H153), C154(H154), C160(H160), C156(H156),
 C157(H157), C158(H158), C159(H159), C164(H164), C165(H165), C166(H166),
 C162(H162), C163(H163), C168(H168), C169(H169), C170(H170), C171(H171),
 C172(H172), C183(H183), C182(H182), C186(H186), C185(H185), C184(H184),
 C191(H191), C192(H192), C188(H188), C189(H189), C190(H190), C194(H194),
 C195(H195), C196(H196), C197(H197), C198(H198), C203(H203), C202(H202),
 C201(H201), C200(H200), C204(H204), C210(H210), C206(H206), C207(H207),
 C208(H208), C209(H209), C216(H216), C212(H212), C213(H213), C214(H214),
 C215(H215), C223(H223), C222(H222), C221(H221), C220(H220), C224(H224),
 C226(H226), C227(H227), C228(H228), C229(H229), C230(H230), C240(H240),
 C244(H244), C243(H243), C242(H242), C241(H241), C246(H246), C250(H250),
 C249(H249), C248(H248), C247(H247), C255(H255), C254(H254), C258(H258),
 C257(H257), C256(H256), C262(H262), C263(H263), C264(H264), C260(H260),
 C261(H261), C266(H266), C270(H270), C269(H269), C268(H268), C267(H267),
 C275(H275), C274(H274), C273(H273), C272(H272), C276(H276), C283(H283),
 C284(H284), C280(H280), C281(H281), C282(H282), C290(H290), C289(H289),
 C288(H288), C287(H287), C286(H286), C298(H298), C302(H302), C301(H301),
 C300(H300), C299(H299), C308(H308), C307(H307), C306(H306), C305(H305),
 C304(H304), C312(H312), C313(H313), C314(H314), C315(H315), C316(H316),
 C319(H319), C320(H320), C321(H321), C322(H322), C318(H318), C327(H327),
 C326(H326), C325(H325), C324(H324), C328(H328), C330(H330), C334(H334),
 C333(H333), C332(H332), C331(H331), C338(H338), C339(H339), C340(H340),
 C341(H341), C342(H342), C344(H344), C345(H345), C346(H346), C347(H347),
 C348(H348), C434(H434), C432(H432), C430(H430), C512(H512), C510(H510),
 C514(H514), C520(H520), C518(H518), C522(H522), C528(H528), C526(H526),
 C530(H530), C536(H536), C534(H534), C538(H538), C94(H94), C92(H92), C93(H93),
 C95(H95), C96(H96), C115(H115), C114(H114), C113(H113), C112(H112), C116(H116),
  C352(H352), C350(H350), C354(H354), C360(H360), C358(H358), C362(H362),
 C368(H368), C366(H366), C369(H369), C376(H376), C374(H374), C378(H378),
 C384(H384), C382(H382), C386(H386), C392(H392), C390(H390), C394(H394),
 C400(H400), C398(H398), C402(H402), C408(H408), C406(H406), C410(H410),
 C416(H416), C414(H414), C418(H418), C424(H424), C422(H422), C426(H426),
 C440(H440), C438(H438), C442(H442), C448(H448), C446(H446), C450(H450),
 C456(H456), C454(H454), C458(H458), C464(H464), C462(H462), C466(H466),
 C472(H472), C470(H470), C474(H474), C480(H480), C478(H478), C482(H482),
 C488(H488), C486(H486), C490(H490), C496(H496), C494(H494), C498(H498),
 C504(H504), C502(H502), C506(H506)
7.d Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C18(C17,C16,C15,C14,C13), C21(C22,C23,C24,C25,C26),
 C29(C30,C31,C32,C27,C28), C39(C38,C37,C36,C35,C40), C45(C44,C43,C42,C41,C46),
 C51(C52,C47,C48,C49,C50), C54(C53,C58,C57,C56,C55), C65(C66,C67,C68,C69,C70),
 C71(C76,C75,C74,C73,C72), C83(C84,C79,C80,C81,C82), C90(C89,C88,C87,C86,C85),
 C97(C98,C99,C100,C101,C102), C105(C106,C107,C108,C109,C110), C121(C122,C117,
 C118,C119,C120), C124(C125,C126,C127,C128,C123), C132(C133,C134,C135,C136,
 C131), C138(C137,C142,C141,C140,C139), C149(C150,C151,C152,C153,C154),
 C160(C155,C156,C157,C158,C159), C164(C165,C166,C161,C162,C163), C168(C169,C170,
 C171,C172,C167), C183(C182,C181,C186,C185,C184), C191(C192,C187,C188,C189,
 C190), C193(C194,C195,C196,C197,C198), C203(C202,C201,C200,C199,C204),
 C210(C205,C206,C207,C208,C209), C216(C211,C212,C213,C214,C215), C223(C222,C221,
 C220,C219,C224), C225(C226,C227,C228,C229,C230), C240(C239,C244,C243,C242,
 C241), C246(C245,C250,C249,C248,C247), C255(C254,C253,C258,C257,C256),
 C262(C263,C264,C259,C260,C261), C266(C265,C270,C269,C268,C267), C275(C274,C273,
 C272,C271,C276), C283(C284,C279,C280,C281,C282), C290(C289,C288,C287,C286,
 C285), C298(C297,C302,C301,C300,C299), C303(C308,C307,C306,C305,C304),
 C311(C312,C313,C314,C315,C316), C319(C320,C321,C322,C317,C318), C327(C326,C325,
 C324,C323,C328), C330(C329,C334,C333,C332,C331), C337(C338,C339,C340,C341,
 C342), C344(C345,C346,C347,C348,C343), C429(C434,C433,C432,C431,C430),
 C115(C114,C113,C112,C111,C116)
;
_shelx_res_checksum              61327
_shelx_fab_checksum              20226
_olex2_submission_special_instructions 'No special instructions were received'