#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320101.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_4320101
loop_
_publ_author_name
'Carl Ohrenberg'
'Louise M. Liable-Sands'
'Arnold L. Rheingold'
'Charles G. Riordan'
_publ_section_title
;
 Structural Diversity in a Family of Copper(I) Thioether Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4276
_journal_page_last               4283
_journal_paper_doi               10.1021/ic010273a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C69 H91 B4 Cl3 Cu4 O S8'
_chemical_formula_weight         1596.65
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1588(2)
_cell_length_b                   31.0044(3)
_cell_length_c                   19.9278(3)
_cell_measurement_temperature    203(2)
_cell_volume                     7493.80(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19955
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.490
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       rod
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.286
_refine_ls_goodness_of_fit_obs   1.398
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.633
_refine_ls_restrained_S_obs      1.398
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_obs          0.0607
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1898
_refine_ls_wR_factor_obs         0.1284
_reflns_number_observed          6109
_reflns_number_total             9366
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010273a_1.cif
_cod_data_source_block           cgr35(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7493.8(2)
_cod_database_code               4320101
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.16144(7) 0.09979(3) 0.31865(5) 0.0384(3) Uani 1 d . .
Cu2 Cu 0.11875(8) 0.22597(3) 0.31224(5) 0.0413(3) Uani 1 d . .
Cu3 Cu -0.11339(7) 0.20535(4) 0.16834(5) 0.0428(3) Uani 1 d . .
Cu4 Cu -0.15501(7) 0.09407(3) 0.25966(5) 0.0396(3) Uani 1 d . .
S1 S 0.14254(15) 0.16444(6) 0.37570(10) 0.0335(5) Uani 1 d . .
S2 S 0.3067(2) 0.12504(7) 0.26142(10) 0.0401(5) Uani 1 d . .
S3 S 0.06311(14) 0.22639(7) 0.19935(10) 0.0336(5) Uani 1 d . .
S4 S -0.0213(2) 0.27036(7) 0.34238(10) 0.0391(5) Uani 1 d . .
S5 S -0.21507(14) 0.16282(6) 0.23582(9) 0.0309(5) Uani 1 d . .
S6 S -0.1277(2) 0.15827(8) 0.07898(10) 0.0447(6) Uani 1 d . .
S7 S 0.02218(15) 0.07251(7) 0.24548(10) 0.0347(5) Uani 1 d . .
S8 S -0.15249(15) 0.07503(7) 0.37167(10) 0.0368(5) Uani 1 d . .
C1 C 0.0460(6) 0.1649(3) 0.4421(4) 0.040(2) Uani 1 d . .
H1A H -0.0280(6) 0.1593(3) 0.4226(4) 0.060 Uiso 1 calc R .
H1B H 0.0483(6) 0.1928(3) 0.4640(4) 0.060 Uiso 1 calc R .
H1C H 0.0667(6) 0.1426(3) 0.4749(4) 0.060 Uiso 1 calc R .
C2 C 0.2757(5) 0.1751(3) 0.4200(3) 0.028(2) Uani 1 d . .
H2A H 0.2678(5) 0.1989(3) 0.4516(3) 0.034 Uiso 1 calc R .
H2B H 0.2990(5) 0.1495(3) 0.4462(3) 0.034 Uiso 1 calc R .
C3 C 0.3788(6) 0.0787(3) 0.2300(4) 0.051(2) Uani 1 d . .
H3A H 0.3321(6) 0.0645(3) 0.1952(4) 0.077 Uiso 1 calc R .
H3B H 0.3965(6) 0.0587(3) 0.2666(4) 0.077 Uiso 1 calc R .
H3C H 0.4463(6) 0.0882(3) 0.2113(4) 0.077 Uiso 1 calc R .
C4 C 0.4080(6) 0.1462(3) 0.3246(4) 0.039(2) Uani 1 d . .
H4A H 0.4305(6) 0.1226(3) 0.3553(4) 0.047 Uiso 1 calc R .
H4B H 0.4733(6) 0.1549(3) 0.3018(4) 0.047 Uiso 1 calc R .
C5 C 0.5277(6) 0.1713(3) 0.4647(4) 0.048(2) Uani 1 d . .
H5A H 0.4885(6) 0.1460(3) 0.4734(4) 0.057 Uiso 1 calc R .
C6 C 0.6290(7) 0.1791(4) 0.5017(4) 0.058(3) Uani 1 d . .
H6A H 0.6560(7) 0.1590(4) 0.5342(4) 0.070 Uiso 1 calc R .
C7 C 0.6884(7) 0.2158(4) 0.4904(5) 0.060(3) Uani 1 d . .
H7A H 0.7564(7) 0.2210(4) 0.5145(5) 0.072 Uiso 1 calc R .
C8 C 0.6464(6) 0.2447(3) 0.4436(4) 0.054(3) Uani 1 d . .
H8A H 0.6852(6) 0.2703(3) 0.4363(4) 0.064 Uiso 1 calc R .
C9 C 0.5478(6) 0.2368(3) 0.4068(4) 0.043(2) Uani 1 d . .
H9A H 0.5222(6) 0.2571(3) 0.3743(4) 0.051 Uiso 1 calc R .
C10 C 0.4840(6) 0.1995(3) 0.4161(4) 0.039(2) Uani 1 d . .
C11 C 0.2833(5) 0.2655(3) 0.3524(4) 0.038(2) Uani 1 d . .
H11A H 0.2951(5) 0.2664(3) 0.4021(4) 0.045 Uiso 1 calc R .
C12 C 0.2767(6) 0.3061(3) 0.3224(5) 0.053(3) Uani 1 d . .
H12A H 0.2435(6) 0.3290(3) 0.3444(5) 0.063 Uiso 1 calc R .
C13 C 0.3185(7) 0.3128(3) 0.2608(6) 0.061(3) Uani 1 d . .
H13A H 0.3169(7) 0.3404(3) 0.2411(6) 0.074 Uiso 1 calc R .
C14 C 0.3633(6) 0.2778(4) 0.2284(5) 0.055(3) Uani 1 d . .
H14A H 0.3884(6) 0.2816(4) 0.1852(5) 0.066 Uiso 1 calc R .
C15 C 0.3717(6) 0.2375(3) 0.2583(4) 0.048(2) Uani 1 d . .
H15A H 0.4028(6) 0.2146(3) 0.2353(4) 0.057 Uiso 1 calc R .
C16 C 0.3342(6) 0.2302(3) 0.3231(4) 0.036(2) Uani 1 d . .
C21 C 0.1544(5) 0.2010(3) 0.1429(4) 0.040(2) Uani 1 d . .
H21A H 0.1597(5) 0.1704(3) 0.1527(4) 0.060 Uiso 1 calc R .
H21B H 0.2270(5) 0.2140(3) 0.1490(4) 0.060 Uiso 1 calc R .
H21C H 0.1253(5) 0.2051(3) 0.0967(4) 0.060 Uiso 1 calc R .
C22 C 0.0633(6) 0.2826(2) 0.1739(4) 0.032(2) Uani 1 d . .
H22A H 0.1345(6) 0.2955(2) 0.1886(4) 0.038 Uiso 1 calc R .
H22B H 0.0547(6) 0.2842(2) 0.1247(4) 0.038 Uiso 1 calc R .
C23 C 0.0130(7) 0.2940(3) 0.4243(4) 0.056(3) Uani 1 d . .
H23A H 0.0140(7) 0.2717(3) 0.4584(4) 0.084 Uiso 1 calc R .
H23B H -0.0416(7) 0.3156(3) 0.4335(4) 0.084 Uiso 1 calc R .
H23C H 0.0851(7) 0.3074(3) 0.4247(4) 0.084 Uiso 1 calc R .
C24 C -0.0178(6) 0.3174(3) 0.2886(3) 0.039(2) Uani 1 d . .
H24A H -0.0740(6) 0.3377(3) 0.3022(3) 0.047 Uiso 1 calc R .
H24B H 0.0540(6) 0.3315(3) 0.2977(3) 0.047 Uiso 1 calc R .
C25 C 0.0612(7) 0.3796(3) 0.1574(4) 0.047(2) Uani 1 d . .
H25A H 0.1271(7) 0.3637(3) 0.1592(4) 0.056 Uiso 1 calc R .
C26 C 0.0629(8) 0.4228(3) 0.1364(4) 0.059(3) Uani 1 d . .
H26A H 0.1288(8) 0.4350(3) 0.1230(4) 0.071 Uiso 1 calc R .
C27 C -0.0304(8) 0.4472(3) 0.1351(4) 0.063(3) Uani 1 d . .
H27A H -0.0292(8) 0.4764(3) 0.1224(4) 0.076 Uiso 1 calc R .
C28 C -0.1269(8) 0.4282(3) 0.1529(4) 0.055(3) Uani 1 d . .
H28A H -0.1925(8) 0.4443(3) 0.1512(4) 0.066 Uiso 1 calc R .
C29 C -0.1274(7) 0.3858(3) 0.1731(4) 0.046(2) Uani 1 d . .
H29A H -0.1941(7) 0.3740(3) 0.1858(4) 0.056 Uiso 1 calc R .
C30 C -0.0353(6) 0.3593(3) 0.1759(4) 0.039(2) Uani 1 d . .
C31 C -0.1817(6) 0.2747(3) 0.1152(4) 0.043(2) Uani 1 d . .
H31A H -0.1345(6) 0.2872(3) 0.0817(4) 0.052 Uiso 1 calc R .
C32 C -0.2897(7) 0.2643(3) 0.0909(5) 0.051(2) Uani 1 d . .
H32A H -0.3042(7) 0.2566(3) 0.0455(5) 0.061 Uiso 1 calc R .
C33 C -0.3737(7) 0.2653(3) 0.1328(5) 0.051(3) Uani 1 d . .
H33A H -0.4461(7) 0.2587(3) 0.1164(5) 0.061 Uiso 1 calc R .
C34 C -0.3515(6) 0.2762(3) 0.1993(5) 0.049(2) Uani 1 d . .
H34A H -0.4086(6) 0.2766(3) 0.2287(5) 0.059 Uiso 1 calc R .
C35 C -0.2441(6) 0.2869(3) 0.2230(4) 0.042(2) Uani 1 d . .
H35A H -0.2305(6) 0.2936(3) 0.2689(4) 0.050 Uiso 1 calc R .
C36 C -0.1572(6) 0.2880(3) 0.1821(4) 0.038(2) Uani 1 d . .
C41 C -0.2553(6) 0.1867(3) 0.3144(3) 0.040(2) Uani 1 d . .
H41A H -0.1899(6) 0.1924(3) 0.3438(3) 0.060 Uiso 1 calc R .
H41B H -0.3029(6) 0.1668(3) 0.3364(3) 0.060 Uiso 1 calc R .
H41C H -0.2945(6) 0.2135(3) 0.3048(3) 0.060 Uiso 1 calc R .
C42 C -0.3468(5) 0.1547(3) 0.1885(3) 0.034(2) Uani 1 d . .
H42A H -0.3987(5) 0.1416(3) 0.2181(3) 0.040 Uiso 1 calc R .
H42B H -0.3767(5) 0.1827(3) 0.1738(3) 0.040 Uiso 1 calc R .
C43 C -0.0926(8) 0.1871(4) 0.0041(4) 0.076(4) Uani 1 d . .
H43A H -0.0150(8) 0.1946(4) 0.0082(4) 0.114 Uiso 1 calc R .
H43B H -0.1365(8) 0.2132(4) -0.0008(4) 0.114 Uiso 1 calc R .
H43C H -0.1076(8) 0.1689(4) -0.0350(4) 0.114 Uiso 1 calc R .
C44 C -0.2736(6) 0.1475(3) 0.0612(4) 0.046(2) Uani 1 d . .
H44A H -0.3109(6) 0.1749(3) 0.0505(4) 0.055 Uiso 1 calc R .
H44B H -0.2823(6) 0.1294(3) 0.0209(4) 0.055 Uiso 1 calc R .
C45 C -0.5415(6) 0.1482(3) 0.0819(4) 0.056(3) Uani 1 d . .
H45A H -0.5216(6) 0.1760(3) 0.0971(4) 0.067 Uiso 1 calc R .
C46 C -0.6492(7) 0.1416(4) 0.0523(4) 0.073(3) Uani 1 d . .
H46A H -0.6995(7) 0.1646(4) 0.0483(4) 0.088 Uiso 1 calc R .
C47 C -0.6803(8) 0.1009(5) 0.0291(5) 0.090(4) Uani 1 d . .
H47A H -0.7516(8) 0.0960(5) 0.0092(5) 0.107 Uiso 1 calc R .
C48 C -0.6062(9) 0.0682(4) 0.0356(6) 0.097(4) Uani 1 d . .
H48A H -0.6272(9) 0.0407(4) 0.0196(6) 0.116 Uiso 1 calc R .
C49 C -0.5015(7) 0.0740(4) 0.0648(5) 0.074(3) Uani 1 d . .
H49A H -0.4529(7) 0.0504(4) 0.0689(5) 0.088 Uiso 1 calc R .
C50 C -0.4649(6) 0.1159(3) 0.0893(4) 0.042(2) Uani 1 d . .
C51 C -0.2306(7) 0.0501(3) 0.0997(5) 0.061(3) Uani 1 d . .
H51A H -0.2094(7) 0.0614(3) 0.0589(5) 0.073 Uiso 1 calc R .
C52 C -0.2074(8) 0.0059(4) 0.1165(8) 0.093(5) Uani 1 d . .
H52A H -0.1728(8) -0.0117(4) 0.0858(8) 0.112 Uiso 1 calc R .
C53 C -0.2347(10) -0.0113(4) 0.1766(7) 0.095(5) Uani 1 d . .
H53A H -0.2199(10) -0.0404(4) 0.1871(7) 0.114 Uiso 1 calc R .
C54 C -0.2837(8) 0.0146(3) 0.2207(6) 0.068(3) Uani 1 d . .
H54A H -0.3016(8) 0.0033(3) 0.2623(6) 0.081 Uiso 1 calc R .
C55 C -0.3078(6) 0.0571(3) 0.2060(5) 0.046(2) Uani 1 d . .
H55A H -0.3792(6) 0.0664(3) 0.2223(5) 0.056 Uiso 1 calc R .
C56 C -0.2852(6) 0.0765(3) 0.1444(4) 0.040(2) Uani 1 d . .
C61 C 0.0616(6) 0.0723(3) 0.1592(3) 0.048(2) Uani 1 d . .
H61A H 0.0609(6) 0.1016(3) 0.1420(3) 0.071 Uiso 1 calc R .
H61B H 0.0098(6) 0.0548(3) 0.1317(3) 0.071 Uiso 1 calc R .
H61C H 0.1351(6) 0.0603(3) 0.1578(3) 0.071 Uiso 1 calc R .
C62 C 0.0276(6) 0.0158(2) 0.2697(4) 0.040(2) Uani 1 d . .
H62A H -0.0341(6) 0.0004(2) 0.2463(4) 0.047 Uiso 1 calc R .
H62B H 0.0962(6) 0.0030(2) 0.2559(4) 0.047 Uiso 1 calc R .
C63 C -0.2922(6) 0.0684(3) 0.3967(4) 0.051(2) Uani 1 d . .
H63A H -0.3292(6) 0.0961(3) 0.3953(4) 0.076 Uiso 1 calc R .
H63B H -0.2901(6) 0.0569(3) 0.4420(4) 0.076 Uiso 1 calc R .
H63C H -0.3319(6) 0.0486(3) 0.3660(4) 0.076 Uiso 1 calc R .
C64 C -0.1007(6) 0.0198(3) 0.3779(4) 0.044(2) Uani 1 d . .
H64A H -0.1000(6) 0.0111(3) 0.4252(4) 0.053 Uiso 1 calc R .
H64B H -0.1539(6) 0.0012(3) 0.3526(4) 0.053 Uiso 1 calc R .
C65 C -0.0251(7) -0.0734(3) 0.3324(5) 0.060(3) Uani 1 d . .
H65A H -0.0767(7) -0.0643(3) 0.2979(5) 0.072 Uiso 1 calc R .
C66 C -0.0169(8) -0.1174(3) 0.3460(5) 0.064(3) Uani 1 d . .
H66A H -0.0625(8) -0.1371(3) 0.3214(5) 0.077 Uiso 1 calc R .
C67 C 0.0585(8) -0.1316(3) 0.3959(5) 0.059(3) Uani 1 d . .
H67A H 0.0653(8) -0.1612(3) 0.4055(5) 0.070 Uiso 1 calc R .
C68 C 0.1241(7) -0.1019(3) 0.4315(4) 0.054(2) Uani 1 d . .
H68A H 0.1751(7) -0.1113(3) 0.4661(4) 0.065 Uiso 1 calc R .
C69 C 0.1149(6) -0.0580(3) 0.4165(4) 0.046(2) Uani 1 d . .
H69A H 0.1618(6) -0.0386(3) 0.4409(4) 0.055 Uiso 1 calc R .
C70 C 0.0395(6) -0.0416(3) 0.3671(4) 0.038(2) Uani 1 d . .
C71 C 0.1116(6) 0.0533(3) 0.4568(4) 0.043(2) Uani 1 d . .
H71A H 0.0413(6) 0.0559(3) 0.4733(4) 0.052 Uiso 1 calc R .
C72 C 0.2023(8) 0.0665(3) 0.4976(4) 0.053(3) Uani 1 d . .
H72A H 0.1922(8) 0.0772(3) 0.5408(4) 0.063 Uiso 1 calc R .
C73 C 0.3079(8) 0.0640(3) 0.4753(5) 0.056(3) Uani 1 d . .
H73A H 0.3691(8) 0.0728(3) 0.5035(5) 0.067 Uiso 1 calc R .
C74 C 0.3219(7) 0.0488(3) 0.4122(5) 0.053(3) Uani 1 d . .
H74A H 0.3929(7) 0.0471(3) 0.3965(5) 0.064 Uiso 1 calc R .
C75 C 0.2291(6) 0.0356(2) 0.3708(4) 0.040(2) Uani 1 d . .
H75A H 0.2438(6) 0.0120(2) 0.3391(4) 0.048 Uiso 1 calc R .
C76 C 0.1198(6) 0.0362(2) 0.3922(4) 0.037(2) Uani 1 d . .
B1 B 0.3700(7) 0.1873(3) 0.3702(5) 0.038(2) Uani 1 d . .
B2 B -0.0373(6) 0.3104(3) 0.2061(4) 0.032(2) Uani 1 d . .
B3 B -0.3375(7) 0.1235(3) 0.1222(4) 0.037(2) Uani 1 d . .
B4 B 0.0215(7) 0.0098(3) 0.3518(5) 0.034(2) Uani 1 d . .
C90 C 0.3952(9) -0.0672(4) 0.1834(6) 0.091(4) Uani 1 d . .
H90A H 0.4386(9) -0.0866(4) 0.2147(6) 0.109 Uiso 1 calc R .
Cl90 Cl 0.4653(5) -0.0201(2) 0.1771(3) 0.196(2) Uani 1 d . .
Cl91 Cl 0.2681(3) -0.0599(2) 0.2131(2) 0.190(2) Uani 1 d . .
Cl92 Cl 0.3833(4) -0.09162(13) 0.1029(2) 0.1371(15) Uani 1 d . .
O91 O -0.0578(7) -0.0937(3) 0.0920(5) 0.117(3) Uani 1 d . .
C91 C 0.0719(13) -0.0427(6) 0.0667(8) 0.154(6) Uiso 1 d . .
C92 C 0.0442(26) -0.0841(10) 0.1186(17) 0.107(14) Uiso 0.45(3) d P .
C92' C 0.0413(21) -0.0826(9) 0.0564(14) 0.105(12) Uiso 0.55(3) d P .
C93 C -0.0851(22) -0.1277(10) 0.1369(14) 0.216(12) Uiso 1 d . .
C94 C -0.1498(47) -0.1343(13) 0.1419(20) 0.116(14) Uiso 0.45(3) d P .
C94' C -0.2148(25) -0.1360(8) 0.1272(12) 0.088(9) Uiso 0.55(3) d P .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
S2 Cu1 S7 111.36(8) . . ?
S2 Cu1 S1 93.13(8) . . ?
S7 Cu1 S1 122.01(7) . . ?
S2 Cu1 C75 104.3(2) . . ?
S7 Cu1 C75 100.7(2) . . ?
S1 Cu1 C75 123.7(2) . . ?
S2 Cu1 C76 138.0(2) . . ?
S7 Cu1 C76 85.0(2) . . ?
S1 Cu1 C76 111.0(2) . . ?
C75 Cu1 C76 33.6(2) . . ?
S1 Cu2 S4 114.84(8) . . ?
S1 Cu2 S3 124.03(8) . . ?
S4 Cu2 S3 94.57(7) . . ?
S1 Cu2 C11 99.7(2) . . ?
S4 Cu2 C11 102.7(2) . . ?
S3 Cu2 C11 119.8(2) . . ?
S3 Cu3 S6 114.13(8) . . ?
S3 Cu3 S5 122.51(7) . . ?
S6 Cu3 S5 94.26(8) . . ?
S3 Cu3 C31 98.4(2) . . ?
S6 Cu3 C31 102.2(2) . . ?
S5 Cu3 C31 124.1(2) . . ?
S7 Cu4 S5 122.29(8) . . ?
S7 Cu4 S8 95.51(7) . . ?
S5 Cu4 S8 114.89(8) . . ?
S7 Cu4 C55 121.1(2) . . ?
S5 Cu4 C55 97.4(2) . . ?
S8 Cu4 C55 105.6(2) . . ?
C2 S1 C1 104.0(3) . . ?
C2 S1 Cu2 100.9(3) . . ?
C1 S1 Cu2 109.3(3) . . ?
C2 S1 Cu1 106.2(3) . . ?
C1 S1 Cu1 116.8(3) . . ?
Cu2 S1 Cu1 117.40(9) . . ?
C3 S2 C4 101.8(3) . . ?
C3 S2 Cu1 107.9(3) . . ?
C4 S2 Cu1 106.5(3) . . ?
C22 S3 C21 103.3(4) . . ?
C22 S3 Cu3 102.6(2) . . ?
C21 S3 Cu3 108.2(2) . . ?
C22 S3 Cu2 105.8(2) . . ?
C21 S3 Cu2 116.9(2) . . ?
Cu3 S3 Cu2 117.92(9) . . ?
C23 S4 C24 101.2(4) . . ?
C23 S4 Cu2 110.5(3) . . ?
C24 S4 Cu2 106.2(3) . . ?
C42 S5 C41 102.8(3) . . ?
C42 S5 Cu4 103.5(3) . . ?
C41 S5 Cu4 107.4(3) . . ?
C42 S5 Cu3 105.4(3) . . ?
C41 S5 Cu3 117.1(3) . . ?
Cu4 S5 Cu3 118.49(9) . . ?
C43 S6 C44 102.3(4) . . ?
C43 S6 Cu3 108.3(4) . . ?
C44 S6 Cu3 106.7(3) . . ?
C61 S7 C62 103.9(4) . . ?
C61 S7 Cu4 115.5(3) . . ?
C62 S7 Cu4 105.4(3) . . ?
C61 S7 Cu1 111.6(3) . . ?
C62 S7 Cu1 100.0(2) . . ?
Cu4 S7 Cu1 117.90(9) . . ?
C63 S8 C64 101.5(4) . . ?
C63 S8 Cu4 110.2(3) . . ?
C64 S8 Cu4 106.7(3) . . ?
B1 C2 S1 113.0(5) . . ?
B1 C4 S2 117.2(5) . . ?
C10 C5 C6 122.4(9) . . ?
C7 C6 C5 120.3(9) . . ?
C8 C7 C6 118.7(8) . . ?
C7 C8 C9 121.0(9) . . ?
C8 C9 C10 122.7(8) . . ?
C5 C10 C9 115.0(7) . . ?
C5 C10 B1 120.6(8) . . ?
C9 C10 B1 124.3(7) . . ?
C12 C11 C16 122.6(8) . . ?
C12 C11 Cu2 107.0(5) . . ?
C16 C11 Cu2 81.2(4) . . ?
C13 C12 C11 120.4(9) . . ?
C12 C13 C14 118.4(9) . . ?
C15 C14 C13 121.4(9) . . ?
C14 C15 C16 121.2(9) . . ?
C11 C16 C15 115.7(8) . . ?
C11 C16 B1 119.5(7) . . ?
C15 C16 B1 123.5(7) . . ?
B2 C22 S3 112.0(5) . . ?
B2 C24 S4 118.2(5) . . ?
C30 C25 C26 122.4(8) . . ?
C27 C26 C25 120.4(9) . . ?
C26 C27 C28 118.6(9) . . ?
C29 C28 C27 120.4(8) . . ?
C28 C29 C30 123.9(9) . . ?
C29 C30 C25 114.4(8) . . ?
C29 C30 B2 122.1(7) . . ?
C25 C30 B2 123.2(7) . . ?
C32 C31 C36 121.6(8) . . ?
C32 C31 Cu3 102.9(6) . . ?
C36 C31 Cu3 79.1(4) . . ?
C33 C32 C31 120.3(8) . . ?
C32 C33 C34 119.4(8) . . ?
C33 C34 C35 120.0(9) . . ?
C36 C35 C34 122.8(8) . . ?
C35 C36 C31 115.6(7) . . ?
C35 C36 B2 122.4(7) . . ?
C31 C36 B2 121.4(7) . . ?
B3 C42 S5 112.9(5) . . ?
B3 C44 S6 116.1(5) . . ?
C50 C45 C46 122.8(10) . . ?
C47 C46 C45 119.6(10) . . ?
C48 C47 C46 118.9(9) . . ?
C47 C48 C49 122.3(12) . . ?
C48 C49 C50 120.8(10) . . ?
C45 C50 C49 115.5(7) . . ?
C45 C50 B3 123.2(8) . . ?
C49 C50 B3 121.2(8) . . ?
C56 C51 C52 120.1(10) . . ?
C53 C52 C51 121.2(11) . . ?
C54 C53 C52 118.6(12) . . ?
C53 C54 C55 121.7(11) . . ?
C54 C55 C56 122.9(9) . . ?
C54 C55 Cu4 102.6(5) . . ?
C56 C55 Cu4 89.5(5) . . ?
C51 C56 C55 115.4(9) . . ?
C51 C56 B3 122.5(8) . . ?
C55 C56 B3 121.3(8) . . ?
B4 C62 S7 111.6(5) . . ?
B4 C64 S8 118.2(6) . . ?
C66 C65 C70 124.0(8) . . ?
C67 C66 C65 119.3(9) . . ?
C66 C67 C68 119.2(9) . . ?
C67 C68 C69 120.3(8) . . ?
C70 C69 C68 123.1(8) . . ?
C69 C70 C65 114.0(8) . . ?
C69 C70 B4 124.2(7) . . ?
C65 C70 B4 121.8(7) . . ?
C72 C71 C76 123.1(8) . . ?
C71 C72 C73 120.8(9) . . ?
C74 C73 C72 119.4(8) . . ?
C73 C74 C75 119.5(8) . . ?
C74 C75 C76 123.1(8) . . ?
C74 C75 Cu1 104.6(5) . . ?
C76 C75 Cu1 79.5(4) . . ?
C71 C76 C75 114.0(7) . . ?
C71 C76 B4 123.5(7) . . ?
C75 C76 B4 121.1(7) . . ?
C71 C76 Cu1 105.5(5) . . ?
C75 C76 Cu1 66.9(4) . . ?
B4 C76 Cu1 106.2(5) . . ?
C2 B1 C4 113.4(7) . . ?
C2 B1 C10 108.5(6) . . ?
C4 B1 C10 103.1(6) . . ?
C2 B1 C16 111.3(6) . . ?
C4 B1 C16 112.3(7) . . ?
C10 B1 C16 107.7(7) . . ?
C30 B2 C36 108.6(6) . . ?
C30 B2 C24 103.8(6) . . ?
C36 B2 C24 113.8(6) . . ?
C30 B2 C22 108.0(6) . . ?
C36 B2 C22 109.1(6) . . ?
C24 B2 C22 113.2(6) . . ?
C56 B3 C42 110.6(6) . . ?
C56 B3 C50 108.3(7) . . ?
C42 B3 C50 106.6(6) . . ?
C56 B3 C44 113.8(7) . . ?
C42 B3 C44 112.8(7) . . ?
C50 B3 C44 104.3(6) . . ?
C76 B4 C70 108.5(6) . . ?
C76 B4 C64 113.6(7) . . ?
C70 B4 C64 103.8(7) . . ?
C76 B4 C62 110.6(6) . . ?
C70 B4 C62 106.3(7) . . ?
C64 B4 C62 113.4(6) . . ?
Cl90 C90 Cl91 112.4(7) . . ?
Cl90 C90 Cl92 108.1(7) . . ?
Cl91 C90 Cl92 110.7(6) . . ?
C92 O91 C93 99.4(18) . . ?
C92 O91 C92' 51.6(14) . . ?
C93 O91 C92' 134.3(17) . . ?
C92' C91 C92 46.4(15) . . ?
C92' C92 O91 69.8(22) . . ?
C92' C92 C91 49.8(17) . . ?
O91 C92 C91 98.3(20) . . ?
C92 C92' C91 83.8(23) . . ?
C92 C92' O91 58.6(20) . . ?
C91 C92' O91 112.1(22) . . ?
C94 C93 O91 121.3(49) . . ?
C94 C93 C94' 14.7(37) . . ?
O91 C93 C94' 108.2(19) . . ?
C94' C94 C93 150.6(71) . . ?
C94 C94' C93 14.7(36) . . ?
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
Cu1 S2 2.306(2) . ?
Cu1 S7 2.316(2) . ?
Cu1 S1 2.324(2) . ?
Cu1 C75 2.365(7) . ?
Cu1 C76 2.528(8) . ?
Cu2 S1 2.296(2) . ?
Cu2 S4 2.301(2) . ?
Cu2 S3 2.303(2) . ?
Cu2 C11 2.433(7) . ?
Cu3 S3 2.286(2) . ?
Cu3 S6 2.300(2) . ?
Cu3 S5 2.304(2) . ?
Cu3 C31 2.511(8) . ?
Cu4 S7 2.292(2) . ?
Cu4 S5 2.292(2) . ?
Cu4 S8 2.307(2) . ?
Cu4 C55 2.374(7) . ?
S1 C2 1.820(6) . ?
S1 C1 1.829(7) . ?
S2 C3 1.817(8) . ?
S2 C4 1.820(7) . ?
S3 C22 1.814(7) . ?
S3 C21 1.814(7) . ?
S4 C23 1.810(8) . ?
S4 C24 1.813(8) . ?
S5 C42 1.819(6) . ?
S5 C41 1.830(7) . ?
S6 C43 1.815(9) . ?
S6 C44 1.817(7) . ?
S7 C61 1.817(7) . ?
S7 C62 1.824(8) . ?
S8 C63 1.814(7) . ?
S8 C64 1.825(8) . ?
C2 B1 1.613(11) . ?
C4 B1 1.649(12) . ?
C5 C10 1.384(11) . ?
C5 C6 1.411(11) . ?
C6 C7 1.377(13) . ?
C7 C8 1.365(13) . ?
C8 C9 1.383(10) . ?
C9 C10 1.411(11) . ?
C10 B1 1.651(10) . ?
C11 C12 1.393(12) . ?
C11 C16 1.404(11) . ?
C12 C13 1.377(12) . ?
C13 C14 1.395(13) . ?
C14 C15 1.385(12) . ?
C15 C16 1.417(11) . ?
C16 B1 1.668(12) . ?
C22 B2 1.663(11) . ?
C24 B2 1.658(11) . ?
C25 C30 1.403(11) . ?
C25 C26 1.405(12) . ?
C26 C27 1.362(12) . ?
C27 C28 1.383(12) . ?
C28 C29 1.375(12) . ?
C29 C30 1.386(10) . ?
C30 B2 1.634(12) . ?
C31 C32 1.405(10) . ?
C31 C36 1.408(10) . ?
C32 C33 1.364(12) . ?
C33 C34 1.376(11) . ?
C34 C35 1.396(10) . ?
C35 C36 1.380(10) . ?
C36 B2 1.655(11) . ?
C42 B3 1.647(12) . ?
C44 B3 1.663(12) . ?
C45 C50 1.370(11) . ?
C45 C46 1.412(11) . ?
C46 C47 1.39(2) . ?
C47 C48 1.36(2) . ?
C48 C49 1.373(12) . ?
C49 C50 1.447(13) . ?
C50 B3 1.657(11) . ?
C51 C56 1.411(11) . ?
C51 C52 1.43(2) . ?
C52 C53 1.37(2) . ?
C53 C54 1.359(15) . ?
C54 C55 1.375(12) . ?
C55 C56 1.412(11) . ?
C56 B3 1.639(13) . ?
C62 B4 1.654(11) . ?
C64 B4 1.639(11) . ?
C65 C66 1.394(12) . ?
C65 C70 1.411(11) . ?
C66 C67 1.377(11) . ?
C67 C68 1.383(12) . ?
C68 C69 1.396(12) . ?
C69 C70 1.395(10) . ?
C70 B4 1.632(12) . ?
C71 C72 1.384(10) . ?
C71 C76 1.403(10) . ?
C72 C73 1.390(12) . ?
C73 C74 1.366(12) . ?
C74 C75 1.412(10) . ?
C75 C76 1.425(10) . ?
C76 B4 1.616(11) . ?
C90 Cl90 1.700(12) . ?
C90 Cl91 1.708(11) . ?
C90 Cl92 1.769(12) . ?
O91 C92 1.35(3) . ?
O91 C93 1.44(3) . ?
O91 C92' 1.48(3) . ?
C91 C92' 1.31(3) . ?
C91 C92 1.70(4) . ?
C92 C92' 1.24(3) . ?
C93 C94 0.83(5) . ?
C93 C94' 1.60(4) . ?
C94 C94' 0.82(4) . ?
