#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301249
loop_
_publ_author_name
'Stanislav Groysman'
'R. H. Holm'
_publ_section_title
;
A Series of Mononuclear Quasi-Two-Coordinate Copper(I) Complexes Employing
a Sterically Demanding Thiolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              621
_journal_page_last               627
_journal_paper_doi               10.1021/ic801836k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C43 H56 S2'
_chemical_formula_weight         637.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.2150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2602(11)
_cell_length_b                   16.5482(9)
_cell_length_c                   25.1995(14)
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.530
_cell_measurement_theta_min      2.358
_cell_volume                     7764.6(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         13659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1498P)²+4.3829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2714
_reflns_number_gt                8114
_reflns_number_total             13659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801836k_si_002_9.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.0819(3) 0.1371(2) 0.11781(18) 0.0602(12) Uani 1 1 d . . .
H3 H 0.0750 0.0829 0.1043 0.072 Uiso 1 1 calc R . .
S1 S 0.11307(5) 0.35179(6) 0.05738(4) 0.0442(3) Uani 1 1 d . . .
S3 S 0.61129(5) 0.34344(6) 0.05379(4) 0.0455(3) Uani 1 1 d . . .
S2 S 0.21184(5) 0.40268(6) 0.09936(5) 0.0526(3) Uani 1 1 d . . .
S4 S 0.70757(5) 0.40175(6) 0.08969(5) 0.0552(3) Uani 1 1 d . . .
C44 C 0.61019(17) 0.2712(2) 0.10665(13) 0.0349(7) Uani 1 1 d . . .
C1 C 0.10344(17) 0.2769(2) 0.10489(14) 0.0358(8) Uani 1 1 d . . .
C49 C 0.60275(18) 0.1894(2) 0.08924(14) 0.0392(8) Uani 1 1 d . . .
C8 C 0.16742(19) 0.4036(2) 0.23072(14) 0.0401(8) Uani 1 1 d . . .
C6 C 0.10108(17) 0.2960(2) 0.15878(14) 0.0365(8) Uani 1 1 d . . .
C45 C 0.61182(17) 0.2935(2) 0.16111(13) 0.0354(7) Uani 1 1 d . . .
C65 C 0.61259(19) 0.3797(2) 0.17998(14) 0.0376(8) Uani 1 1 d . . .
C51 C 0.65557(19) 0.1463(2) 0.01862(15) 0.0410(8) Uani 1 1 d . . .
C7 C 0.10679(18) 0.3805(2) 0.18193(14) 0.0349(8) Uani 1 1 d . . .
C66 C 0.6734(2) 0.4115(2) 0.22467(15) 0.0440(9) Uani 1 1 d . . .
C13 C 0.15077(19) 0.1474(2) 0.01832(15) 0.0411(8) Uani 1 1 d . . .
C11 C 0.0538(2) 0.5111(2) 0.18288(16) 0.0438(9) Uani 1 1 d . . .
H11 H 0.0152 0.5480 0.1664 0.053 Uiso 1 1 calc R . .
C12 C 0.04859(18) 0.4343(2) 0.15831(14) 0.0396(8) Uani 1 1 d . . .
C18 C 0.0895(2) 0.1745(2) 0.02533(15) 0.0428(9) Uani 1 1 d . . .
C50 C 0.59465(19) 0.1644(2) 0.02983(14) 0.0406(8) Uani 1 1 d . . .
C53 C 0.5794(2) 0.1161(2) -0.08144(16) 0.0447(9) Uani 1 1 d . . .
C15 C 0.0804(2) 0.1233(2) -0.08366(16) 0.0469(9) Uani 1 1 d . . .
C38 C 0.2540(2) 0.5581(2) 0.11655(18) 0.0510(10) Uani 1 1 d . . .
C2 C 0.09251(19) 0.1972(2) 0.08383(15) 0.0420(8) Uani 1 1 d . . .
C46 C 0.6089(2) 0.2325(2) 0.19794(15) 0.0487(10) Uani 1 1 d . . .
H46 H 0.6106 0.2464 0.2350 0.058 Uiso 1 1 calc R . .
C34 C 0.2308(2) 0.3480(2) 0.26004(17) 0.0513(10) Uani 1 1 d . . .
H34 H 0.2239 0.2994 0.2349 0.062 Uiso 1 1 calc R . .
C61 C 0.5366(3) 0.1483(3) -0.18785(18) 0.0619(11) Uani 1 1 d . . .
H61A H 0.4887 0.1617 -0.1896 0.093 Uiso 1 1 calc R . .
H61B H 0.5326 0.1262 -0.2251 0.093 Uiso 1 1 calc R . .
H61C H 0.5663 0.1972 -0.1792 0.093 Uiso 1 1 calc R . .
C10 C 0.1136(2) 0.5349(2) 0.23059(16) 0.0448(9) Uani 1 1 d . . .
C55 C 0.5259(2) 0.1562(2) -0.01421(16) 0.0480(9) Uani 1 1 d . . .
C9 C 0.1688(2) 0.4803(2) 0.25364(16) 0.0461(9) Uani 1 1 d . . .
H9 H 0.2097 0.4957 0.2867 0.055 Uiso 1 1 calc R . .
C81 C 0.7426(2) 0.5596(2) 0.10258(17) 0.0498(10) Uani 1 1 d . . .
C70 C 0.55049(19) 0.4272(2) 0.15585(15) 0.0434(9) Uani 1 1 d . . .
C80 C 0.6824(2) 0.5049(2) 0.10047(19) 0.0565(10) Uani 1 1 d . . .
H80A H 0.6372 0.5207 0.0683 0.068 Uiso 1 1 calc R . .
H80B H 0.6752 0.5085 0.1370 0.068 Uiso 1 1 calc R . .
C67 C 0.6712(2) 0.4908(2) 0.24232(17) 0.0578(11) Uani 1 1 d . . .
H67 H 0.7126 0.5122 0.2724 0.069 Uiso 1 1 calc R . .
C54 C 0.5205(2) 0.1331(2) -0.06859(16) 0.0527(10) Uani 1 1 d . . .
H54 H 0.4739 0.1288 -0.0986 0.063 Uiso 1 1 calc R . .
C84 C 0.8558(3) 0.6577(3) 0.1069(2) 0.0642(12) Uani 1 1 d . . .
H84 H 0.8943 0.6916 0.1083 0.077 Uiso 1 1 calc R . .
C48 C 0.6002(2) 0.1307(2) 0.12812(17) 0.0517(10) Uani 1 1 d . . .
H48 H 0.5961 0.0754 0.1173 0.062 Uiso 1 1 calc R . .
C86 C 0.7524(2) 0.5800(3) 0.05301(18) 0.0566(10) Uani 1 1 d . . .
H86 H 0.7204 0.5594 0.0168 0.068 Uiso 1 1 calc R . .
C14 C 0.1451(2) 0.1227(2) -0.03613(15) 0.0452(9) Uani 1 1 d . . .
H14 H 0.1871 0.1048 -0.0408 0.054 Uiso 1 1 calc R . .
C47 C 0.6036(2) 0.1519(2) 0.18196(16) 0.0564(11) Uani 1 1 d . . .
H47 H 0.6023 0.1112 0.2081 0.068 Uiso 1 1 calc R . .
C37 C 0.1920(2) 0.5066(2) 0.1149(2) 0.0587(11) Uani 1 1 d . . .
H37A H 0.1466 0.5258 0.0845 0.070 Uiso 1 1 calc R . .
H37B H 0.1873 0.5087 0.1525 0.070 Uiso 1 1 calc R . .
C52 C 0.6461(2) 0.1225(2) -0.03702(16) 0.0442(9) Uani 1 1 d . . .
H52 H 0.6874 0.1102 -0.0446 0.053 Uiso 1 1 calc R . .
C5 C 0.0905(2) 0.2336(2) 0.19123(16) 0.0548(11) Uani 1 1 d . . .
H5 H 0.0897 0.2451 0.2279 0.066 Uiso 1 1 calc R . .
C19 C 0.2234(2) 0.1415(2) 0.06886(17) 0.0523(10) Uani 1 1 d . . .
H19 H 0.2173 0.1617 0.1040 0.063 Uiso 1 1 calc R . .
C82 C 0.7916(3) 0.5883(3) 0.15493(18) 0.0626(12) Uani 1 1 d . . .
H82 H 0.7865 0.5746 0.1897 0.075 Uiso 1 1 calc R . .
C59 C 0.5712(2) 0.0860(2) -0.14082(16) 0.0502(10) Uani 1 1 d . . .
H59 H 0.6205 0.0753 -0.1392 0.060 Uiso 1 1 calc R . .
C77 C 0.7413(2) 0.3625(2) 0.25508(18) 0.0616(12) Uani 1 1 d . . .
H77 H 0.7363 0.3107 0.2333 0.074 Uiso 1 1 calc R . .
C85 C 0.8080(2) 0.6299(3) 0.0554(2) 0.0632(12) Uani 1 1 d . . .
H85 H 0.8129 0.6448 0.0208 0.076 Uiso 1 1 calc R . .
C22 C 0.0758(2) 0.0894(2) -0.14134(16) 0.0541(10) Uani 1 1 d . . .
H22 H 0.1257 0.0756 -0.1370 0.065 Uiso 1 1 calc R . .
C31 C 0.1213(2) 0.6187(2) 0.2589(2) 0.0638(12) Uani 1 1 d . . .
H31 H 0.1347 0.6074 0.3009 0.077 Uiso 1 1 calc R . .
C28 C -0.0208(2) 0.4109(3) 0.10869(17) 0.0538(10) Uani 1 1 d . . .
H28 H -0.0122 0.3592 0.0919 0.065 Uiso 1 1 calc R . .
C62 C 0.7306(2) 0.1476(2) 0.06654(18) 0.0535(10) Uani 1 1 d . . .
H62 H 0.7263 0.1711 0.1016 0.064 Uiso 1 1 calc R . .
C4 C 0.0811(3) 0.1549(2) 0.17105(17) 0.0620(12) Uani 1 1 d . . .
H4 H 0.0741 0.1129 0.1940 0.074 Uiso 1 1 calc R . .
C56 C 0.4589(2) 0.1698(3) -0.00228(18) 0.0636(12) Uani 1 1 d . . .
H56 H 0.4745 0.1804 0.0400 0.076 Uiso 1 1 calc R . .
C39 C 0.3096(3) 0.5771(3) 0.16783(18) 0.0649(12) Uani 1 1 d . . .
H39 H 0.3083 0.5594 0.2033 0.078 Uiso 1 1 calc R . .
C43 C 0.2577(2) 0.5859(3) 0.06569(18) 0.0602(11) Uani 1 1 d . . .
H43 H 0.2204 0.5730 0.0296 0.072 Uiso 1 1 calc R . .
C68 C 0.6120(3) 0.5395(2) 0.2181(2) 0.0585(11) Uani 1 1 d . . .
C23 C 0.0466(3) 0.1480(3) -0.1896(2) 0.0885(17) Uani 1 1 d . . .
H23A H 0.0472 0.1238 -0.2249 0.133 Uiso 1 1 calc R . .
H23B H 0.0761 0.1970 -0.1801 0.133 Uiso 1 1 calc R . .
H23C H -0.0029 0.1618 -0.1956 0.133 Uiso 1 1 calc R . .
C17 C 0.0232(2) 0.1763(3) -0.02244(17) 0.0612(12) Uani 1 1 d . . .
C69 C 0.5515(2) 0.5058(2) 0.17527(19) 0.0560(11) Uani 1 1 d . . .
H69 H 0.5094 0.5378 0.1587 0.067 Uiso 1 1 calc R . .
C42 C 0.3152(3) 0.6323(3) 0.0673(2) 0.0674(12) Uani 1 1 d . . .
H42 H 0.3163 0.6523 0.0323 0.081 Uiso 1 1 calc R . .
C57 C 0.4101(3) 0.0946(3) -0.0173(2) 0.0841(16) Uani 1 1 d . . .
H57A H 0.3920 0.0845 -0.0589 0.126 Uiso 1 1 calc R . .
H57B H 0.3696 0.1038 -0.0060 0.126 Uiso 1 1 calc R . .
H57C H 0.4377 0.0477 0.0036 0.126 Uiso 1 1 calc R . .
C41 C 0.3699(3) 0.6494(3) 0.1178(2) 0.0700(14) Uani 1 1 d . . .
H41 H 0.4096 0.6804 0.1183 0.084 Uiso 1 1 calc R . .
C71 C 0.4815(2) 0.3947(3) 0.11089(18) 0.0616(11) Uani 1 1 d . . .
H71 H 0.4925 0.3421 0.0966 0.074 Uiso 1 1 calc R . .
C36 C 0.3024(2) 0.3870(3) 0.2671(2) 0.0715(13) Uani 1 1 d . . .
H36A H 0.3011 0.4019 0.2291 0.107 Uiso 1 1 calc R . .
H36B H 0.3415 0.3485 0.2856 0.107 Uiso 1 1 calc R . .
H36C H 0.3103 0.4355 0.2911 0.107 Uiso 1 1 calc R . .
C35 C 0.2332(3) 0.3187(3) 0.31880(18) 0.0723(13) Uani 1 1 d . . .
H35A H 0.2415 0.3649 0.3450 0.108 Uiso 1 1 calc R . .
H35B H 0.2723 0.2795 0.3354 0.108 Uiso 1 1 calc R . .
H35C H 0.1875 0.2930 0.3134 0.108 Uiso 1 1 calc R . .
C16 C 0.0212(2) 0.1512(3) -0.07587(17) 0.0601(11) Uani 1 1 d . . .
H16 H -0.0233 0.1535 -0.1084 0.072 Uiso 1 1 calc R . .
C40 C 0.3677(3) 0.6219(3) 0.1682(2) 0.0781(15) Uani 1 1 d . . .
H40 H 0.4063 0.6336 0.2038 0.094 Uiso 1 1 calc R . .
C58 C 0.4182(3) 0.2423(3) -0.0341(2) 0.0840(16) Uani 1 1 d . . .
H58A H 0.4507 0.2888 -0.0259 0.126 Uiso 1 1 calc R . .
H58B H 0.3793 0.2544 -0.0214 0.126 Uiso 1 1 calc R . .
H58C H 0.3979 0.2313 -0.0757 0.126 Uiso 1 1 calc R . .
C25 C -0.0460(3) 0.2037(5) -0.0174(2) 0.117(3) Uani 1 1 d . . .
H25 H -0.0337 0.2192 0.0238 0.140 Uiso 1 1 calc R . .
C79 C 0.7494(3) 0.3411(3) 0.3169(2) 0.0934(18) Uani 1 1 d . . .
H79A H 0.7530 0.3908 0.3389 0.140 Uiso 1 1 calc R . .
H79B H 0.7929 0.3086 0.3358 0.140 Uiso 1 1 calc R . .
H79C H 0.7074 0.3101 0.3153 0.140 Uiso 1 1 calc R . .
C33 C 0.0537(3) 0.6666(3) 0.2407(3) 0.103(2) Uani 1 1 d . . .
H33A H 0.0611 0.7133 0.2663 0.154 Uiso 1 1 calc R . .
H33B H 0.0152 0.6327 0.2429 0.154 Uiso 1 1 calc R . .
H33C H 0.0403 0.6852 0.2009 0.154 Uiso 1 1 calc R . .
C60 C 0.5300(3) 0.0072(3) -0.1560(2) 0.0762(15) Uani 1 1 d . . .
H60A H 0.5540 -0.0330 -0.1260 0.114 Uiso 1 1 calc R . .
H60B H 0.5284 -0.0123 -0.1932 0.114 Uiso 1 1 calc R . .
H60C H 0.4810 0.0159 -0.1586 0.114 Uiso 1 1 calc R . .
C24 C 0.0328(3) 0.0132(3) -0.1561(2) 0.0942(19) Uani 1 1 d . . .
H24A H -0.0181 0.0260 -0.1666 0.141 Uiso 1 1 calc R . .
H24B H 0.0494 -0.0231 -0.1227 0.141 Uiso 1 1 calc R . .
H24C H 0.0387 -0.0132 -0.1888 0.141 Uiso 1 1 calc R . .
C78 C 0.8090(2) 0.4058(3) 0.2557(3) 0.0910(18) Uani 1 1 d . . .
H78A H 0.8045 0.4145 0.2160 0.136 Uiso 1 1 calc R . .
H78B H 0.8514 0.3725 0.2764 0.136 Uiso 1 1 calc R . .
H78C H 0.8140 0.4581 0.2752 0.136 Uiso 1 1 calc R . .
C30 C -0.0799(2) 0.3956(4) 0.1311(2) 0.0867(16) Uani 1 1 d . . .
H30A H -0.0650 0.3519 0.1596 0.130 Uiso 1 1 calc R . .
H30B H -0.1243 0.3803 0.0988 0.130 Uiso 1 1 calc R . .
H30C H -0.0880 0.4449 0.1492 0.130 Uiso 1 1 calc R . .
C83 C 0.8482(3) 0.6369(3) 0.1566(2) 0.0718(14) Uani 1 1 d . . .
H83 H 0.8819 0.6559 0.1926 0.086 Uiso 1 1 calc R . .
C21 C 0.2800(2) 0.1939(3) 0.0601(2) 0.0824(15) Uani 1 1 d . . .
H21A H 0.3260 0.1873 0.0930 0.124 Uiso 1 1 calc R . .
H21B H 0.2652 0.2507 0.0570 0.124 Uiso 1 1 calc R . .
H21C H 0.2851 0.1776 0.0246 0.124 Uiso 1 1 calc R . .
C29 C -0.0453(3) 0.4747(3) 0.06034(19) 0.0818(15) Uani 1 1 d . . .
H29A H -0.0586 0.5245 0.0747 0.123 Uiso 1 1 calc R . .
H29B H -0.0869 0.4542 0.0275 0.123 Uiso 1 1 calc R . .
H29C H -0.0060 0.4860 0.0480 0.123 Uiso 1 1 calc R . .
C74 C 0.6191(5) 0.6304(3) 0.2369(4) 0.149(4) Uani 1 1 d D . .
H74 H 0.6689 0.6361 0.2671 0.179 Uiso 1 1 calc R . .
C72 C 0.4482(3) 0.4508(4) 0.0589(2) 0.101(2) Uani 1 1 d . . .
H72A H 0.4328 0.5011 0.0712 0.151 Uiso 1 1 calc R . .
H72B H 0.4066 0.4243 0.0295 0.151 Uiso 1 1 calc R . .
H72C H 0.4839 0.4631 0.0428 0.151 Uiso 1 1 calc R . .
C20 C 0.2484(3) 0.0546(3) 0.0799(2) 0.0947(18) Uani 1 1 d . . .
H20A H 0.2576 0.0342 0.0470 0.142 Uiso 1 1 calc R . .
H20B H 0.2111 0.0217 0.0850 0.142 Uiso 1 1 calc R . .
H20C H 0.2926 0.0517 0.1150 0.142 Uiso 1 1 calc R . .
C32 C 0.1833(4) 0.6634(3) 0.2562(3) 0.118(2) Uani 1 1 d . . .
H32A H 0.1726 0.6792 0.2162 0.176 Uiso 1 1 calc R . .
H32B H 0.2259 0.6286 0.2702 0.176 Uiso 1 1 calc R . .
H32C H 0.1924 0.7118 0.2804 0.176 Uiso 1 1 calc R . .
C73 C 0.4266(3) 0.3782(4) 0.1376(3) 0.103(2) Uani 1 1 d . . .
H73A H 0.4478 0.3418 0.1707 0.155 Uiso 1 1 calc R . .
H73B H 0.3837 0.3530 0.1087 0.155 Uiso 1 1 calc R . .
H73C H 0.4133 0.4293 0.1505 0.155 Uiso 1 1 calc R . .
C63 C 0.7827(3) 0.2005(4) 0.0518(2) 0.0980(19) Uani 1 1 d . . .
H63A H 0.8301 0.1989 0.0837 0.147 Uiso 1 1 calc R . .
H63B H 0.7650 0.2563 0.0457 0.147 Uiso 1 1 calc R . .
H63C H 0.7864 0.1803 0.0165 0.147 Uiso 1 1 calc R . .
C27 C -0.0985(3) 0.1299(6) -0.0313(3) 0.171(4) Uani 1 1 d . . .
H27A H -0.1125 0.1141 -0.0717 0.256 Uiso 1 1 calc R . .
H27B H -0.1415 0.1450 -0.0247 0.256 Uiso 1 1 calc R . .
H27C H -0.0746 0.0845 -0.0061 0.256 Uiso 1 1 calc R . .
C64 C 0.7590(3) 0.0623(3) 0.0814(3) 0.111(2) Uani 1 1 d . . .
H64A H 0.7231 0.0289 0.0882 0.166 Uiso 1 1 calc R . .
H64B H 0.8034 0.0632 0.1163 0.166 Uiso 1 1 calc R . .
H64C H 0.7687 0.0397 0.0493 0.166 Uiso 1 1 calc R . .
C26 C -0.0793(4) 0.2758(6) -0.0540(4) 0.192(5) Uani 1 1 d . . .
H26A H -0.0462 0.3217 -0.0413 0.289 Uiso 1 1 calc R . .
H26B H -0.1243 0.2894 -0.0503 0.289 Uiso 1 1 calc R . .
H26C H -0.0891 0.2635 -0.0945 0.289 Uiso 1 1 calc R . .
C87 C 0.5742(8) 0.6558(5) 0.2630(5) 0.368(13) Uani 1 1 d D . .
H87A H 0.5315 0.6814 0.2341 0.552 Uiso 1 1 calc R . .
H87B H 0.5996 0.6949 0.2934 0.552 Uiso 1 1 calc R . .
H87C H 0.5596 0.6093 0.2799 0.552 Uiso 1 1 calc R . .
C90 C 0.6182(7) 0.6784(4) 0.1868(6) 0.306(9) Uani 1 1 d . . .
H90A H 0.6009 0.6445 0.1521 0.458 Uiso 1 1 calc R . .
H90B H 0.6668 0.6974 0.1943 0.458 Uiso 1 1 calc R . .
H90C H 0.5861 0.7249 0.1810 0.458 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3 C2 120.9(3) . . ?
C1 S1 S2 106.42(12) . . ?
C44 S3 S4 105.97(11) . . ?
C37 S2 S1 104.12(14) . . ?
C80 S4 S3 103.48(14) . . ?
C45 C44 C49 120.8(3) . . ?
C45 C44 S3 123.1(3) . . ?
C49 C44 S3 116.0(2) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 S1 116.1(2) . . ?
C6 C1 S1 122.9(3) . . ?
C48 C49 C44 118.6(3) . . ?
C48 C49 C50 119.3(3) . . ?
C44 C49 C50 122.1(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C34 118.5(3) . . ?
C7 C8 C34 122.8(3) . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 118.1(3) . . ?
C1 C6 C7 123.7(3) . . ?
C46 C45 C44 118.1(3) . . ?
C46 C45 C65 118.5(3) . . ?
C44 C45 C65 123.4(3) . . ?
C70 C65 C66 119.4(3) . . ?
C70 C65 C45 120.0(3) . . ?
C66 C65 C45 120.5(3) . . ?
C52 C51 C50 118.7(3) . . ?
C52 C51 C62 120.0(3) . . ?
C50 C51 C62 121.2(3) . . ?
C8 C7 C12 119.7(3) . . ?
C8 C7 C6 120.0(3) . . ?
C12 C7 C6 120.1(3) . . ?
C67 C66 C65 118.8(4) . . ?
C67 C66 C77 118.6(3) . . ?
C65 C66 C77 122.6(3) . . ?
C14 C13 C18 119.2(3) . . ?
C14 C13 C19 118.8(3) . . ?
C18 C13 C19 122.0(3) . . ?
C10 C11 C12 122.0(3) . . ?
C11 C12 C7 118.8(3) . . ?
C11 C12 C28 118.6(3) . . ?
C7 C12 C28 122.5(3) . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 C2 120.7(3) . . ?
C17 C18 C2 119.4(3) . . ?
C51 C50 C55 119.8(3) . . ?
C51 C50 C49 120.1(3) . . ?
C55 C50 C49 120.0(3) . . ?
C52 C53 C54 117.1(3) . . ?
C52 C53 C59 121.1(3) . . ?
C54 C53 C59 121.7(3) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 C22 122.2(4) . . ?
C14 C15 C22 120.1(3) . . ?
C39 C38 C43 118.0(4) . . ?
C39 C38 C37 121.4(4) . . ?
C43 C38 C37 120.6(4) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C18 118.3(3) . . ?
C1 C2 C18 123.0(3) . . ?
C47 C46 C45 121.7(3) . . ?
C8 C34 C36 112.5(3) . . ?
C8 C34 C35 111.1(3) . . ?
C36 C34 C35 110.5(4) . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C31 118.6(3) . . ?
C11 C10 C31 123.6(3) . . ?
C54 C55 C50 118.5(3) . . ?
C54 C55 C56 120.5(3) . . ?
C50 C55 C56 121.0(3) . . ?
C10 C9 C8 123.0(3) . . ?
C86 C81 C82 118.2(4) . . ?
C86 C81 C80 121.3(4) . . ?
C82 C81 C80 120.5(4) . . ?
C69 C70 C65 119.1(4) . . ?
C69 C70 C71 118.6(4) . . ?
C65 C70 C71 122.2(3) . . ?
C81 C80 S4 107.3(3) . . ?
C68 C67 C66 123.0(4) . . ?
C53 C54 C55 123.2(4) . . ?
C85 C84 C83 119.6(4) . . ?
C47 C48 C49 120.9(3) . . ?
C85 C86 C81 120.8(4) . . ?
C15 C14 C13 122.1(3) . . ?
C48 C47 C46 119.9(3) . . ?
C38 C37 S2 106.5(3) . . ?
C53 C52 C51 122.7(3) . . ?
C4 C5 C6 121.0(3) . . ?
C20 C19 C21 110.6(4) . . ?
C20 C19 C13 110.9(4) . . ?
C21 C19 C13 112.2(3) . . ?
C81 C82 C83 120.0(4) . . ?
C60 C59 C61 110.4(4) . . ?
C60 C59 C53 111.5(3) . . ?
C61 C59 C53 112.6(3) . . ?
C66 C77 C78 112.4(4) . . ?
C66 C77 C79 110.3(4) . . ?
C78 C77 C79 110.9(4) . . ?
C84 C85 C86 120.6(4) . . ?
C23 C22 C24 110.0(4) . . ?
C23 C22 C15 113.3(4) . . ?
C24 C22 C15 111.0(3) . . ?
C32 C31 C33 114.4(5) . . ?
C32 C31 C10 111.1(4) . . ?
C33 C31 C10 115.1(4) . . ?
C12 C28 C30 110.1(3) . . ?
C12 C28 C29 112.5(4) . . ?
C30 C28 C29 110.5(4) . . ?
C64 C62 C51 110.2(4) . . ?
C64 C62 C63 111.3(4) . . ?
C51 C62 C63 112.7(4) . . ?
C3 C4 C5 120.3(4) . . ?
C58 C56 C55 111.1(4) . . ?
C58 C56 C57 110.5(4) . . ?
C55 C56 C57 111.7(4) . . ?
C38 C39 C40 120.4(4) . . ?
C42 C43 C38 120.4(4) . . ?
C67 C68 C69 117.2(4) . . ?
C67 C68 C74 118.0(5) . . ?
C69 C68 C74 124.5(5) . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 C25 119.5(4) . . ?
C18 C17 C25 122.2(4) . . ?
C70 C69 C68 122.4(4) . . ?
C41 C42 C43 121.0(4) . . ?
C42 C41 C40 119.4(4) . . ?
C70 C71 C72 113.1(4) . . ?
C70 C71 C73 110.5(4) . . ?
C72 C71 C73 109.5(4) . . ?
C15 C16 C17 123.1(4) . . ?
C41 C40 C39 120.7(5) . . ?
C26 C25 C17 113.0(6) . . ?
C26 C25 C27 112.5(6) . . ?
C17 C25 C27 108.4(6) . . ?
C84 C83 C82 120.7(4) . . ?
C87 C74 C90 116.8(7) . . ?
C87 C74 C68 116.0(6) . . ?
C90 C74 C68 106.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C4 1.380(5) . ?
C3 C2 1.383(5) . ?
S1 C1 1.787(3) . ?
S1 S2 2.0406(14) . ?
S3 C44 1.796(3) . ?
S3 S4 2.0405(14) . ?
S2 C37 1.842(4) . ?
S4 C80 1.832(4) . ?
C44 C45 1.409(4) . ?
C44 C49 1.412(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.413(4) . ?
C49 C48 1.395(5) . ?
C49 C50 1.499(4) . ?
C8 C9 1.390(5) . ?
C8 C7 1.406(5) . ?
C8 C34 1.514(5) . ?
C6 C5 1.385(5) . ?
C6 C7 1.502(5) . ?
C45 C46 1.388(5) . ?
C45 C65 1.502(5) . ?
C65 C70 1.403(5) . ?
C65 C66 1.404(5) . ?
C51 C52 1.395(5) . ?
C51 C50 1.403(5) . ?
C51 C62 1.523(5) . ?
C7 C12 1.408(5) . ?
C66 C67 1.391(5) . ?
C66 C77 1.519(5) . ?
C13 C14 1.393(5) . ?
C13 C18 1.396(5) . ?
C13 C19 1.523(5) . ?
C11 C10 1.386(5) . ?
C11 C12 1.399(5) . ?
C12 C28 1.518(5) . ?
C18 C17 1.407(5) . ?
C18 C2 1.498(4) . ?
C50 C55 1.404(5) . ?
C53 C52 1.377(5) . ?
C53 C54 1.384(5) . ?
C53 C59 1.522(5) . ?
C15 C16 1.369(5) . ?
C15 C14 1.385(5) . ?
C15 C22 1.526(5) . ?
C38 C39 1.375(6) . ?
C38 C43 1.391(5) . ?
C38 C37 1.506(5) . ?
C46 C47 1.385(5) . ?
C34 C36 1.532(6) . ?
C34 C35 1.540(6) . ?
C61 C59 1.517(6) . ?
C10 C9 1.376(5) . ?
C10 C31 1.538(5) . ?
C55 C54 1.384(5) . ?
C55 C56 1.519(5) . ?
C81 C86 1.382(5) . ?
C81 C82 1.385(6) . ?
C81 C80 1.502(5) . ?
C70 C69 1.387(5) . ?
C70 C71 1.510(5) . ?
C67 C68 1.373(6) . ?
C84 C85 1.357(6) . ?
C84 C83 1.365(6) . ?
C48 C47 1.376(5) . ?
C86 C85 1.378(6) . ?
C5 C4 1.385(5) . ?
C19 C20 1.514(6) . ?
C19 C21 1.521(6) . ?
C82 C83 1.387(6) . ?
C59 C60 1.514(6) . ?
C77 C78 1.541(7) . ?
C77 C79 1.542(7) . ?
C22 C23 1.483(6) . ?
C22 C24 1.494(6) . ?
C31 C32 1.483(7) . ?
C31 C33 1.489(6) . ?
C28 C30 1.531(6) . ?
C28 C29 1.538(6) . ?
C62 C64 1.515(6) . ?
C62 C63 1.526(6) . ?
C56 C58 1.498(7) . ?
C56 C57 1.540(7) . ?
C39 C40 1.387(6) . ?
C43 C42 1.383(6) . ?
C68 C69 1.391(6) . ?
C68 C74 1.567(7) . ?
C17 C16 1.395(5) . ?
C17 C25 1.525(6) . ?
C42 C41 1.347(7) . ?
C41 C40 1.366(7) . ?
C71 C72 1.529(6) . ?
C71 C73 1.533(6) . ?
C25 C26 1.497(11) . ?
C25 C27 1.566(10) . ?
C74 C87 1.380(8) . ?
C74 C90 1.486(11) . ?
