#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:35:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179587 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505217.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_4505217
loop_
_publ_author_name
'Li, Jian-Rong'
'Bu, Xian-He'
'Zhang, Ruo-Hua'
'Ribas, Joan'
_publ_section_title
;
 Flexible Disulfoxides as Bridging Ligands for Copper(II) Coordination
 Architectures:  Fine Tuning the Complex Structures by Ligand
 Modifications
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1919
_journal_paper_doi               10.1021/cg050181m
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C90 H194 Cl14 Cu4 O48 S16'
_chemical_formula_weight         3307.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.575(5)
_cell_angle_beta                 99.754(5)
_cell_angle_gamma                90.059(5)
_cell_formula_units_Z            1
_cell_length_a                   11.844(4)
_cell_length_b                   11.924(4)
_cell_length_c                   27.910(9)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      3.12
_cell_volume                     3872(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury/MSC CCD'
_diffrn_measurement_method       Dtintegrate.ref
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.4367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16255
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.8307
_exptl_absorpt_correction_T_min  0.7683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flake
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13766
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.723
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          1.204
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                3744
_reflns_number_total             13766
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg050181msi20050602_085734.cif
_cod_data_source_block           hs0284p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4505217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.89225(9) 0.80659(8) 0.82925(5) 0.0376(4) Uani 1 1 d . . .
Cu2 Cu 1.31371(10) 1.28344(9) 0.64404(5) 0.0461(4) Uani 1 1 d . . .
S1 S 0.7903(2) 1.04283(18) 0.81819(10) 0.0413(7) Uani 1 1 d . . .
S2 S 0.6491(2) 0.70404(18) 0.81966(10) 0.0424(8) Uani 1 1 d . . .
S3 S 0.9909(2) 0.56768(18) 0.81653(10) 0.0406(7) Uani 1 1 d . . .
S4 S 1.1266(2) 0.91096(18) 0.81937(10) 0.0416(8) Uani 1 1 d . . .
S5 S 1.1861(2) 1.08596(19) 0.67385(10) 0.0467(8) Uani 1 1 d . B .
S6 S 1.5285(2) 1.14750(18) 0.67534(10) 0.0461(8) Uani 1 1 d . . .
S7 S 1.4673(2) 1.49110(19) 0.67045(10) 0.0458(8) Uani 1 1 d . . .
S8 S 1.1201(2) 1.42810(19) 0.66836(11) 0.0492(8) Uani 1 1 d D . .
Cl1 Cl 0.8266(4) 0.7881(3) 0.6746(2) 0.1019(14) Uani 1 1 d . . .
Cl2 Cl 1.3638(3) 1.3086(3) 0.77814(13) 0.0600(9) Uani 1 1 d . . .
Cl3 Cl 0.6378(2) 1.2030(2) 0.24548(11) 0.0446(7) Uani 1 1 d . . .
Cl4 Cl 1.1435(2) 0.70276(19) 0.24468(11) 0.0461(8) Uani 1 1 d . . .
Cl5 Cl 0.5255(5) 0.5823(4) 0.0517(2) 0.204(2) Uani 1 1 d . . .
Cl6 Cl 0.5337(4) 0.8182(3) 0.08065(17) 0.1436(17) Uani 1 1 d . . .
Cl7 Cl 0.7366(4) 0.7077(4) 0.06819(18) 0.168(2) Uani 1 1 d . . .
O1 O 0.7807(5) 0.9214(4) 0.8339(2) 0.0479(19) Uani 1 1 d . . .
O2 O 0.7796(5) 0.6927(4) 0.8357(2) 0.0454(19) Uani 1 1 d . . .
O3 O 1.0116(4) 0.6964(4) 0.8348(2) 0.0423(18) Uani 1 1 d . . .
O4 O 1.0104(5) 0.9245(4) 0.8373(2) 0.0460(19) Uani 1 1 d . . .
O5 O 1.1768(5) 1.1881(4) 0.6416(2) 0.0490(19) Uani 1 1 d . . .
O6 O 1.4071(5) 1.1519(4) 0.6435(2) 0.0464(18) Uani 1 1 d . . .
O7 O 1.4457(5) 1.3773(4) 0.6389(2) 0.0444(18) Uani 1 1 d . . .
O8 O 1.2138(5) 1.4142(4) 0.6378(2) 0.0509(19) Uani 1 1 d . . .
O9 O 0.8500(5) 0.7942(5) 0.7329(3) 0.066(2) Uani 1 1 d . A .
O10 O 0.9308(11) 0.7681(11) 0.6561(4) 0.179(5) Uani 1 1 d . A .
O11 O 0.8035(12) 0.6766(13) 0.6549(5) 0.251(8) Uani 1 1 d . A .
O12 O 0.8288(12) 0.9047(10) 0.6592(5) 0.064(5) Uani 0.50 1 d P A 1
O12' O 0.7092(13) 0.8003(13) 0.6604(5) 0.081(5) Uani 0.50 1 d P A 2
O13 O 1.3436(10) 1.3380(11) 0.7296(4) 0.186(5) Uani 1 1 d . . .
O14 O 1.2580(10) 1.2950(8) 0.7934(5) 0.213(7) Uani 1 1 d . . .
O15 O 1.4117(15) 1.3860(12) 0.8063(5) 0.310(11) Uani 1 1 d . . .
O16 O 1.4019(12) 1.2094(11) 0.7863(6) 0.247(8) Uani 1 1 d . . .
O17 O 0.6580(6) 1.2962(5) 0.2173(3) 0.071(2) Uani 1 1 d . . .
O18 O 0.7429(5) 1.1760(5) 0.2758(2) 0.0524(19) Uani 1 1 d . . .
O19 O 0.5557(5) 1.2334(5) 0.2763(2) 0.057(2) Uani 1 1 d . . .
O20 O 0.5949(6) 1.1055(5) 0.2106(3) 0.067(2) Uani 1 1 d . . .
O21 O 1.1835(5) 0.8043(5) 0.2761(3) 0.063(2) Uani 1 1 d . . .
O22 O 1.2292(6) 0.6641(4) 0.2162(3) 0.065(2) Uani 1 1 d . . .
O23 O 1.1226(5) 0.6162(5) 0.2762(3) 0.061(2) Uani 1 1 d . . .
O24 O 1.0387(6) 0.7257(5) 0.2114(3) 0.067(2) Uani 1 1 d . . .
C1 C 1.0278(12) 1.1705(11) 0.9906(6) 0.148(7) Uani 1 1 d . . .
H1A H 1.0219 1.2033 1.0234 0.222 Uiso 1 1 calc R . .
H1B H 1.0823 1.2151 0.9769 0.222 Uiso 1 1 calc R . .
H1C H 1.0546 1.0930 0.9924 0.222 Uiso 1 1 calc R . .
C2 C 0.9065(14) 1.1709(10) 0.9570(6) 0.117(6) Uani 1 1 d . . .
H2A H 0.8521 1.1255 0.9710 0.140 Uiso 1 1 calc R . .
H2B H 0.8783 1.2490 0.9567 0.140 Uiso 1 1 calc R . .
C3 C 0.9082(12) 1.1272(9) 0.9081(4) 0.087(5) Uani 1 1 d . . .
H3A H 0.9328 1.0479 0.9084 0.105 Uiso 1 1 calc R . .
H3B H 0.9658 1.1700 0.8948 0.105 Uiso 1 1 calc R . .
C4 C 0.7901(9) 1.1324(7) 0.8735(4) 0.054(3) Uani 1 1 d . . .
H4A H 0.7750 1.2109 0.8653 0.064 Uiso 1 1 calc R . .
H4B H 0.7282 1.1078 0.8903 0.064 Uiso 1 1 calc R . .
C5 C 0.6500(7) 1.0675(7) 0.7869(4) 0.041(3) Uani 1 1 d . . .
H5A H 0.5928 1.0496 0.8073 0.050 Uiso 1 1 calc R . .
H5B H 0.6425 1.1478 0.7804 0.050 Uiso 1 1 calc R . .
C6 C 0.6284(8) 0.9959(7) 0.7400(4) 0.051(3) Uani 1 1 d . . .
H6A H 0.6260 0.9163 0.7476 0.061 Uiso 1 1 calc R . .
H6B H 0.6946 1.0048 0.7231 0.061 Uiso 1 1 calc R . .
C7 C 0.6430(12) 0.9381(10) 0.9601(5) 0.113(5) Uani 1 1 d . . .
H7A H 0.6188 1.0163 0.9577 0.169 Uiso 1 1 calc R . .
H7B H 0.7268 0.9351 0.9649 0.169 Uiso 1 1 calc R . .
H7C H 0.6159 0.9080 0.9879 0.169 Uiso 1 1 calc R . .
C8 C 0.5927(10) 0.8683(9) 0.9136(4) 0.074(4) Uani 1 1 d . . .
H8A H 0.6180 0.9003 0.8855 0.089 Uiso 1 1 calc R . .
H8B H 0.5080 0.8714 0.9089 0.089 Uiso 1 1 calc R . .
C9 C 0.6303(9) 0.7444(9) 0.9155(4) 0.068(4) Uani 1 1 d . . .
H9A H 0.7151 0.7434 0.9220 0.081 Uiso 1 1 calc R . .
H9B H 0.6034 0.7138 0.9436 0.081 Uiso 1 1 calc R . .
C10 C 0.5903(9) 0.6680(7) 0.8719(4) 0.055(3) Uani 1 1 d . . .
H10A H 0.5056 0.6702 0.8642 0.065 Uiso 1 1 calc R . .
H10B H 0.6120 0.5901 0.8790 0.065 Uiso 1 1 calc R . .
C11 C 0.6059(7) 0.5739(6) 0.7824(3) 0.039(3) Uani 1 1 d . . .
H11A H 0.6343 0.5084 0.8003 0.047 Uiso 1 1 calc R . .
H11B H 0.5213 0.5682 0.7744 0.047 Uiso 1 1 calc R . .
C12 C 0.6577(8) 0.5749(7) 0.7349(4) 0.058(3) Uani 1 1 d . . .
H12A H 0.6376 0.6463 0.7199 0.069 Uiso 1 1 calc R . .
H12B H 0.7422 0.5723 0.7433 0.069 Uiso 1 1 calc R . .
C13 C 0.8214(11) 0.4884(9) 0.9498(4) 0.102(5) Uani 1 1 d . . .
H13A H 0.7429 0.4581 0.9435 0.154 Uiso 1 1 calc R . .
H13B H 0.8203 0.5694 0.9591 0.154 Uiso 1 1 calc R . .
H13C H 0.8667 0.4506 0.9764 0.154 Uiso 1 1 calc R . .
C14 C 0.8749(11) 0.4683(8) 0.9037(4) 0.079(4) Uani 1 1 d . . .
H14A H 0.8765 0.3866 0.8944 0.095 Uiso 1 1 calc R . .
H14B H 0.8280 0.5045 0.8766 0.095 Uiso 1 1 calc R . .
C15 C 0.9909(11) 0.5147(9) 0.9124(4) 0.076(4) Uani 1 1 d . . .
H15A H 1.0358 0.4793 0.9403 0.091 Uiso 1 1 calc R . .
H15B H 0.9876 0.5962 0.9219 0.091 Uiso 1 1 calc R . .
C16 C 1.0550(9) 0.4986(7) 0.8687(4) 0.066(4) Uani 1 1 d . . .
H16A H 1.0588 0.4171 0.8592 0.080 Uiso 1 1 calc R . .
H16B H 1.1345 0.5273 0.8792 0.080 Uiso 1 1 calc R . .
C17 C 1.0986(7) 0.5388(7) 0.7797(3) 0.044(3) Uani 1 1 d . . .
H17A H 1.1748 0.5622 0.7984 0.052 Uiso 1 1 calc R . .
H17B H 1.1001 0.4570 0.7704 0.052 Uiso 1 1 calc R . .
C18 C 1.2874(10) 0.7012(10) 0.9488(4) 0.103(5) Uani 1 1 d . . .
H18A H 1.3110 0.6242 0.9407 0.155 Uiso 1 1 calc R . .
H18B H 1.2149 0.6990 0.9612 0.155 Uiso 1 1 calc R . .
H18C H 1.3464 0.7387 0.9738 0.155 Uiso 1 1 calc R . .
C19 C 1.2719(8) 0.7651(9) 0.9038(4) 0.066(3) Uani 1 1 d . . .
H19A H 1.2146 0.7255 0.8780 0.079 Uiso 1 1 calc R . .
H19B H 1.3454 0.7681 0.8914 0.079 Uiso 1 1 calc R . .
C20 C 1.2304(8) 0.8896(8) 0.9156(4) 0.050(3) Uani 1 1 d . . .
H20A H 1.1533 0.8860 0.9246 0.060 Uiso 1 1 calc R . .
H20B H 1.2832 0.9253 0.9441 0.060 Uiso 1 1 calc R . .
C21 C 1.2260(8) 0.9606(8) 0.8739(4) 0.053(3) Uani 1 1 d . . .
H21A H 1.3038 0.9651 0.8656 0.063 Uiso 1 1 calc R . .
H21B H 1.2045 1.0378 0.8845 0.063 Uiso 1 1 calc R . .
C22 C 1.1323(8) 1.0282(6) 0.7827(4) 0.048(3) Uani 1 1 d . . .
H22A H 1.1180 1.0987 0.8018 0.058 Uiso 1 1 calc R . .
H22B H 1.2099 1.0339 0.7743 0.058 Uiso 1 1 calc R . .
C23 C 1.0452(8) 1.0154(7) 0.7365(4) 0.045(3) Uani 1 1 d . . .
H23A H 1.0520 0.9399 0.7198 0.054 Uiso 1 1 calc R . .
H23B H 0.9673 1.0212 0.7448 0.054 Uiso 1 1 calc R . .
C24 C 1.0611(7) 1.1034(7) 0.7025(3) 0.046(3) Uani 1 1 d . . .
H24A H 1.0661 1.1782 0.7211 0.055 Uiso 1 1 calc R . .
H24B H 0.9925 1.1028 0.6768 0.055 Uiso 1 1 calc R . .
C25 C 1.1396(14) 0.9688(8) 0.6299(5) 0.079(4) Uani 1 1 d D . .
C26 C 1.056(2) 0.9727(16) 0.5925(8) 0.063(7) Uani 0.50 1 d PD B 1
H26A H 1.0536 1.0462 0.5782 0.076 Uiso 0.50 1 calc PR B 1
H26B H 0.9808 0.9546 0.6008 0.076 Uiso 0.50 1 calc PR B 1
C26' C 1.2240(19) 0.9376(16) 0.6012(10) 0.090(10) Uani 0.50 1 d PD B 2
H26C H 1.2821 0.8860 0.6165 0.108 Uiso 0.50 1 calc PR B 2
H26D H 1.2605 1.0021 0.5891 0.108 Uiso 0.50 1 calc PR B 2
C31 C 1.6258(18) 1.178(3) 0.5894(14) 1.38(8) Uani 1 1 d D . .
H31A H 1.5564 1.1638 0.5656 1.662 Uiso 1 1 d R . .
H31B H 1.6311 1.2581 0.5987 1.662 Uiso 1 1 d R . .
C32 C 1.6170(8) 1.1066(9) 0.6292(4) 0.098(5) Uani 1 1 d D . .
H32A H 1.6946 1.1018 0.6469 0.118 Uiso 1 1 d R . .
H32B H 1.5933 1.0302 0.6171 0.118 Uiso 1 1 d R . .
C33 C 1.5170(8) 1.0193(6) 0.7039(4) 0.049(3) Uani 1 1 d . . .
H33A H 1.4516 1.0242 0.7218 0.059 Uiso 1 1 calc R . .
H33B H 1.5016 0.9558 0.6785 0.059 Uiso 1 1 calc R . .
C38 C 1.6156(8) 1.4775(7) 0.6982(4) 0.052(3) Uani 1 1 d . . .
H38A H 1.6245 1.4066 0.7146 0.063 Uiso 1 1 calc R . .
H38B H 1.6637 1.4727 0.6723 0.063 Uiso 1 1 calc R . .
C43 C 1.1486(8) 1.5674(6) 0.6963(3) 0.046(3) Uani 1 1 d . . .
H43A H 1.2298 1.5730 0.7123 0.055 Uiso 1 1 calc R . .
H43B H 1.1376 1.6208 0.6705 0.055 Uiso 1 1 calc R . .
C44 C 1.0725(7) 1.6028(7) 0.7342(4) 0.055(3) Uani 1 1 d . . .
H44A H 1.0837 1.6844 0.7436 0.066 Uiso 1 1 calc R . .
H44B H 0.9912 1.5897 0.7192 0.066 Uiso 1 1 calc R . .
C45 C 0.6119(12) 0.6951(9) 0.0873(5) 0.099(5) Uani 1 1 d . . .
H45A H 0.6261 0.6790 0.1224 0.118 Uiso 1 1 calc R . .
C35 C 1.401(3) 1.6861(15) 0.5512(7) 0.56(4) Uani 1 1 d D . .
H35A H 1.4651 1.6501 0.5375 0.674 Uiso 1 1 calc R . .
H35B H 1.3343 1.6889 0.5246 0.674 Uiso 1 1 calc R . .
C36 C 1.3700(14) 1.6193(12) 0.5923(8) 0.226(11) Uani 1 1 d D . .
H36A H 1.3218 1.6653 0.6118 0.271 Uiso 1 1 calc R . .
H36B H 1.3266 1.5499 0.5783 0.271 Uiso 1 1 calc R . .
C37 C 1.4795(12) 1.5899(9) 0.6239(5) 0.098(5) Uani 1 1 d D . .
H37A H 1.5159 1.6605 0.6407 0.118 Uiso 1 1 calc R . .
H37B H 1.5318 1.5572 0.6025 0.118 Uiso 1 1 calc R . .
C40 C 0.8455(19) 1.382(4) 0.5539(9) 0.69(10) Uani 0.50 1 d PD . .
H40A H 0.8685 1.4356 0.5319 0.828 Uiso 0.50 1 calc PR . .
H40B H 0.8334 1.3089 0.5341 0.828 Uiso 0.50 1 calc PR . .
C41 C 0.9494(16) 1.367(2) 0.5884(9) 0.75(5) Uani 1 1 d D . .
H41A H 0.9355 1.3011 0.6064 0.901 Uiso 1 1 calc R . .
H41B H 1.0097 1.3444 0.5690 0.901 Uiso 1 1 calc R . .
C42 C 0.9967(8) 1.4532(9) 0.6235(5) 0.107(5) Uani 1 1 d D . .
H42A H 0.9350 1.4795 0.6413 0.128 Uiso 1 1 calc R . .
H42B H 1.0166 1.5166 0.6055 0.128 Uiso 1 1 calc R . .
C30 C 1.729(3) 1.131(7) 0.5622(14) 0.96(8) Uiso 1 1 d D . .
H30A H 1.6960 1.0619 0.5431 1.150 Uiso 1 1 calc R . .
H30B H 1.7337 1.1864 0.5379 1.150 Uiso 1 1 calc R . .
C34 C 1.4352(17) 1.8030(13) 0.5736(7) 0.245(10) Uiso 1 1 d D . .
H34A H 1.4511 1.8500 0.5482 0.367 Uiso 1 1 calc R . .
H34B H 1.5040 1.7992 0.5984 0.367 Uiso 1 1 calc R . .
H34C H 1.3726 1.8356 0.5888 0.367 Uiso 1 1 calc R . .
C39 C 0.749(2) 1.411(2) 0.5590(9) 0.357(15) Uiso 1 1 d D . .
H39A H 0.7055 1.4291 0.5275 0.535 Uiso 1 1 calc R . .
H39B H 0.7537 1.4775 0.5823 0.535 Uiso 1 1 calc R . .
H39C H 0.7098 1.3495 0.5713 0.535 Uiso 1 1 calc R . .
C27 C 1.105(3) 0.864(2) 0.5543(11) 0.327(14) Uiso 1 1 d D . .
C28 C 0.965(3) 0.843(2) 0.5209(10) 0.45(2) Uiso 1 1 d D B .
H28A H 0.9630 0.7759 0.4982 0.674 Uiso 1 1 calc R . .
H28B H 0.9431 0.9088 0.5026 0.674 Uiso 1 1 calc R . .
H28C H 0.9115 0.8331 0.5435 0.674 Uiso 1 1 calc R . .
C29 C 1.812(2) 1.112(2) 0.5737(9) 0.304(13) Uiso 1 1 d D . .
H29A H 1.8526 1.1119 0.5469 0.457 Uiso 1 1 d R . .
H29B H 1.8135 1.0377 0.5852 0.457 Uiso 1 1 d R . .
H29C H 1.8466 1.1647 0.5996 0.457 Uiso 1 1 d 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'
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
O1 Cu1 O3 171.5(3) . .
O1 Cu1 O2 90.2(2) . .
O3 Cu1 O2 90.7(2) . .
O1 Cu1 O4 88.7(2) . .
O3 Cu1 O4 88.8(2) . .
O2 Cu1 O4 168.3(3) . .
O6 Cu2 O7 90.1(2) . .
O6 Cu2 O8 174.5(3) . .
O7 Cu2 O8 90.5(2) . .
O6 Cu2 O5 90.2(2) . .
O7 Cu2 O5 173.9(3) . .
O8 Cu2 O5 88.6(2) . .
O6 Cu2 O13 100.2(4) . .
O7 Cu2 O13 88.7(3) . .
O8 Cu2 O13 85.3(4) . .
O5 Cu2 O13 97.2(3) . .
O1 S1 C5 103.1(4) . .
O1 S1 C4 104.4(4) . .
C5 S1 C4 100.0(5) . .
O2 S2 C10 103.8(4) . .
O2 S2 C11 104.2(4) . .
C10 S2 C11 96.1(4) . .
O3 S3 C17 103.7(3) . .
O3 S3 C16 102.3(4) . .
C17 S3 C16 98.2(5) . .
O4 S4 C22 103.8(4) . .
O4 S4 C21 101.3(4) . .
C22 S4 C21 100.3(5) . .
O5 S5 C24 101.8(4) . .
O5 S5 C25 102.8(5) . .
C24 S5 C25 100.3(6) . .
O6 S6 C33 101.0(4) . .
O6 S6 C32 101.7(5) . .
C33 S6 C32 102.6(5) . .
O7 S7 C38 101.1(4) . .
O7 S7 C37 101.7(5) . .
C38 S7 C37 101.5(5) . .
O8 S8 C43 101.5(4) . .
O8 S8 C42 102.2(5) . .
C43 S8 C42 100.0(5) . .
O12' Cl1 O11 83.6(9) . .
O12' Cl1 O10 143.0(9) . .
O11 Cl1 O10 81.7(7) . .
O12' Cl1 O12 82.0(8) . .
O11 Cl1 O12 140.8(10) . .
O10 Cl1 O12 88.3(7) . .
O12' Cl1 O9 106.6(7) . .
O11 Cl1 O9 110.5(8) . .
O10 Cl1 O9 110.3(6) . .
O12 Cl1 O9 108.5(6) . .
O15 Cl2 O16 115.3(11) . .
O15 Cl2 O14 104.0(10) . .
O16 Cl2 O14 97.0(7) . .
O15 Cl2 O13 111.5(8) . .
O16 Cl2 O13 118.0(9) . .
O14 Cl2 O13 108.7(8) . .
O19 Cl3 O18 108.3(4) . .
O19 Cl3 O17 110.3(4) . .
O18 Cl3 O17 109.3(4) . .
O19 Cl3 O20 110.5(4) . .
O18 Cl3 O20 110.6(4) . .
O17 Cl3 O20 107.8(4) . .
O22 Cl4 O23 109.2(4) . .
O22 Cl4 O24 108.6(5) . .
O23 Cl4 O24 110.5(4) . .
O22 Cl4 O21 110.8(4) . .
O23 Cl4 O21 107.4(4) . .
O24 Cl4 O21 110.3(4) . .
S1 O1 Cu1 125.0(3) . .
S2 O2 Cu1 124.3(3) . .
S3 O3 Cu1 123.6(3) . .
S4 O4 Cu1 124.4(3) . .
S5 O5 Cu2 118.4(4) . .
S6 O6 Cu2 122.5(3) . .
S7 O7 Cu2 119.6(3) . .
S8 O8 Cu2 119.5(3) . .
Cl2 O13 Cu2 149.9(8) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 113.1(12) . .
C3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
C3 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C2 C3 C4 113.9(12) . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
C2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C3 C4 S1 110.3(7) . .
C3 C4 H4A 109.6 . .
S1 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
S1 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C6 C5 S1 109.4(6) . .
C6 C5 H5A 109.8 . .
S1 C5 H5A 109.8 . .
C6 C5 H5B 109.8 . .
S1 C5 H5B 109.8 . .
H5A C5 H5B 108.2 . .
C5 C6 C33 116.7(8) . 1_455
C5 C6 H6A 108.1 . .
C33 C6 H6A 108.1 1_455 .
C5 C6 H6B 108.1 . .
C33 C6 H6B 108.1 1_455 .
H6A C6 H6B 107.3 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C7 C8 C9 111.2(10) . .
C7 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 C8 116.9(10) . .
C10 C9 H9A 108.1 . .
C8 C9 H9A 108.1 . .
C10 C9 H9B 108.1 . .
C8 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C9 C10 S2 112.5(6) . .
C9 C10 H10A 109.1 . .
S2 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
S2 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C12 C11 S2 108.1(6) . .
C12 C11 H11A 110.1 . .
S2 C11 H11A 110.1 . .
C12 C11 H11B 110.1 . .
S2 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
C38 C12 C11 112.9(7) 1_445 .
C38 C12 H12A 109.0 1_445 .
C11 C12 H12A 109.0 . .
C38 C12 H12B 109.0 1_445 .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C13 110.1(11) . .
C15 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
C15 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.2 . .
C14 C15 C16 115.2(11) . .
C14 C15 H15A 108.5 . .
C16 C15 H15A 108.5 . .
C14 C15 H15B 108.5 . .
C16 C15 H15B 108.5 . .
H15A C15 H15B 107.5 . .
C15 C16 S3 114.2(7) . .
C15 C16 H16A 108.7 . .
S3 C16 H16A 108.7 . .
C15 C16 H16B 108.7 . .
S3 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C44 C17 S3 109.3(6) 1_545 .
C44 C17 H17A 109.8 1_545 .
S3 C17 H17A 109.8 . .
C44 C17 H17B 109.8 1_545 .
S3 C17 H17B 109.8 . .
H17A C17 H17B 108.3 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C18 C19 C20 110.5(10) . .
C18 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C21 C20 C19 112.9(8) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 S4 114.8(7) . .
C20 C21 H21A 108.6 . .
S4 C21 H21A 108.6 . .
C20 C21 H21B 108.6 . .
S4 C21 H21B 108.6 . .
H21A C21 H21B 107.5 . .
C23 C22 S4 111.7(6) . .
C23 C22 H22A 109.3 . .
S4 C22 H22A 109.3 . .
C23 C22 H22B 109.3 . .
S4 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
C24 C23 C22 111.8(7) . .
C24 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 S5 114.7(6) . .
C23 C24 H24A 108.6 . .
S5 C24 H24A 108.6 . .
C23 C24 H24B 108.6 . .
S5 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
C26 C25 C26' 94.7(18) . .
C26 C25 S5 124.6(12) . .
C26' C25 S5 112.1(14) . .
C25 C26 C27 97.5(19) . .
C25 C26 H26A 112.3 . .
C27 C26 H26A 112.3 . .
C25 C26 H26B 112.3 . .
C27 C26 H26B 112.3 . .
H26A C26 H26B 109.9 . .
C25 C26' C27 87.9(15) . .
C25 C26' H26C 114.0 . .
C27 C26' H26C 114.0 . .
C25 C26' H26D 114.0 . .
C27 C26' H26D 114.0 . .
H26C C26' H26D 111.2 . .
C32 C31 C30 108(2) . .
C32 C31 H31A 106.2 . .
C30 C31 H31A 105.3 . .
C32 C31 H31B 115.2 . .
C30 C31 H31B 113.5 . .
H31A C31 H31B 107.6 . .
C31 C32 S6 121.0(16) . .
C31 C32 H32A 105.3 . .
S6 C32 H32A 105.9 . .
C31 C32 H32B 111.9 . .
S6 C32 H32B 105.6 . .
H32A C32 H32B 106.2 . .
C6 C33 S6 111.8(6) 1_655 .
C6 C33 H33A 109.3 1_655 .
S6 C33 H33A 109.3 . .
C6 C33 H33B 109.3 1_655 .
S6 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
C12 C38 S7 112.5(7) 1_665 .
C12 C38 H38A 109.1 1_665 .
S7 C38 H38A 109.1 . .
C12 C38 H38B 109.1 1_665 .
S7 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
C44 C43 S8 113.9(6) . .
C44 C43 H43A 108.8 . .
S8 C43 H43A 108.8 . .
C44 C43 H43B 108.8 . .
S8 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
C17 C44 C43 112.7(7) 1_565 .
C17 C44 H44A 109.0 1_565 .
C43 C44 H44A 109.0 . .
C17 C44 H44B 109.0 1_565 .
C43 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
Cl7 C45 Cl6 110.7(7) . .
Cl7 C45 Cl5 110.9(7) . .
Cl6 C45 Cl5 107.2(8) . .
Cl7 C45 H45A 109.3 . .
Cl6 C45 H45A 109.3 . .
Cl5 C45 H45A 109.3 . .
C34 C35 C36 106.6(14) . .
C34 C35 H35A 110.4 . .
C36 C35 H35A 110.4 . .
C34 C35 H35B 110.4 . .
C36 C35 H35B 110.4 . .
H35A C35 H35B 108.6 . .
C37 C36 C35 107.8(16) . .
C37 C36 H36A 110.1 . .
C35 C36 H36A 110.1 . .
C37 C36 H36B 110.1 . .
C35 C36 H36B 110.1 . .
H36A C36 H36B 108.5 . .
C36 C37 S7 116.4(10) . .
C36 C37 H37A 108.2 . .
S7 C37 H37A 108.2 . .
C36 C37 H37B 108.2 . .
S7 C37 H37B 108.2 . .
H37A C37 H37B 107.4 . .
C39 C40 C41 133(2) . .
C39 C40 H40A 104.1 . .
C41 C40 H40A 104.1 . .
C39 C40 H40B 104.1 . .
C41 C40 H40B 104.1 . .
H40A C40 H40B 105.5 . .
C42 C41 C40 122(2) . .
C42 C41 H41A 106.9 . .
C40 C41 H41A 106.9 . .
C42 C41 H41B 106.9 . .
C40 C41 H41B 106.9 . .
H41A C41 H41B 106.7 . .
C41 C42 S8 120.7(13) . .
C41 C42 H42A 107.2 . .
S8 C42 H42A 107.2 . .
C41 C42 H42B 107.2 . .
S8 C42 H42B 107.2 . .
H42A C42 H42B 106.8 . .
C29 C30 C31 134(5) . .
C29 C30 H30A 103.6 . .
C31 C30 H30A 103.6 . .
C29 C30 H30B 103.6 . .
C31 C30 H30B 103.6 . .
H30A C30 H30B 105.3 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C28 C27 C26 90.6(15) . .
C28 C27 C26' 156(2) . .
C26 C27 C26' 65.9(14) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 H29A 109.3 . .
C30 C29 H29B 108.4 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 110.7 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.916(5) .
Cu1 O3 1.926(5) .
Cu1 O2 1.943(5) .
Cu1 O4 1.955(5) .
Cu2 O6 1.920(5) .
Cu2 O7 1.954(5) .
Cu2 O8 1.960(6) .
Cu2 O5 1.968(6) .
Cu2 O13 2.391(11) .
S1 O1 1.555(5) .
S1 C5 1.778(9) .
S1 C4 1.806(10) .
S2 O2 1.544(6) .
S2 C10 1.801(9) .
S2 C11 1.820(8) .
S3 O3 1.584(5) .
S3 C17 1.787(8) .
S3 C16 1.788(9) .
S4 O4 1.546(5) .
S4 C22 1.805(8) .
S4 C21 1.818(10) .
S5 O5 1.565(6) .
S5 C24 1.804(8) .
S5 C25 1.805(12) .
S6 O6 1.560(6) .
S6 C33 1.795(7) .
S6 C32 1.831(9) .
S7 O7 1.554(6) .
S7 C38 1.808(9) .
S7 C37 1.845(10) .
S8 O8 1.511(5) .
S8 C43 1.784(8) .
S8 C42 1.799(10) .
Cl1 O12' 1.390(14) .
Cl1 O11 1.406(12) .
Cl1 O10 1.429(11) .
Cl1 O12 1.489(11) .
Cl1 O9 1.599(8) .
Cl2 O15 1.234(11) .
Cl2 O16 1.291(10) .
Cl2 O14 1.403(9) .
Cl2 O13 1.408(9) .
Cl3 O19 1.432(6) .
Cl3 O18 1.435(6) .
Cl3 O17 1.453(6) .
Cl3 O20 1.486(6) .
Cl4 O22 1.446(6) .
Cl4 O23 1.456(6) .
Cl4 O24 1.459(7) .
Cl4 O21 1.466(6) .
Cl5 C45 1.810(13) .
Cl6 C45 1.742(12) .
Cl7 C45 1.663(12) .
C1 C2 1.578(18) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.424(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.564(14) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.487(12) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C33 1.559(12) 1_455
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.516(14) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.546(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.470(12) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.552(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C38 1.511(12) 1_445
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.530(12) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.454(14) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.540(12) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C44 1.522(11) 1_545
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.506(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.592(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.487(10) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.505(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.502(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.312(19) .
C25 C26' 1.42(2) .
C26 C27 1.77(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26' C27 1.91(4) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C31 C32 1.469(13) .
C31 C30 1.62(5) .
C31 H31A 0.9700 .
C31 H31B 0.9699 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C6 1.559(12) 1_655
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C38 C12 1.511(12) 1_665
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C43 C44 1.537(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C17 1.522(11) 1_565
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 1.0000 .
C35 C34 1.508(15) .
C35 C36 1.541(16) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.499(14) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C40 C39 1.23(3) .
C40 C41 1.450(19) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.411(18) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C30 C29 1.012(10) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C27 C28 1.76(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9600 .
C29 H29B 0.9601 .
C29 H29C 0.9599 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C5 S1 O1 Cu1 136.7(5) .
C4 S1 O1 Cu1 -119.2(5) .
O3 Cu1 O1 S1 101.8(15) .
O2 Cu1 O1 S1 -162.6(5) .
O4 Cu1 O1 S1 29.1(5) .
C10 S2 O2 Cu1 -130.5(4) .
C11 S2 O2 Cu1 129.5(4) .
O1 Cu1 O2 S2 28.0(5) .
O3 Cu1 O2 S2 -160.5(4) .
O4 Cu1 O2 S2 112.3(11) .
C17 S3 O3 Cu1 129.1(4) .
C16 S3 O3 Cu1 -129.2(5) .
O1 Cu1 O3 S3 126.7(14) .
O2 Cu1 O3 S3 31.1(4) .
O4 Cu1 O3 S3 -160.6(4) .
C22 S4 O4 Cu1 126.5(5) .
C21 S4 O4 Cu1 -129.8(5) .
O1 Cu1 O4 S4 -155.9(5) .
O3 Cu1 O4 S4 32.2(5) .
O2 Cu1 O4 S4 119.7(10) .
C24 S5 O5 Cu2 131.9(4) .
C25 S5 O5 Cu2 -124.5(6) .
O6 Cu2 O5 S5 41.8(4) .
O7 Cu2 O5 S5 135(2) .
O8 Cu2 O5 S5 -143.6(4) .
O13 Cu2 O5 S5 -58.4(5) .
C33 S6 O6 Cu2 130.0(4) .
C32 S6 O6 Cu2 -124.6(5) .
O7 Cu2 O6 S6 46.1(4) .
O8 Cu2 O6 S6 142(2) .
O5 Cu2 O6 S6 -140.0(4) .
O13 Cu2 O6 S6 -42.6(5) .
C38 S7 O7 Cu2 128.7(4) .
C37 S7 O7 Cu2 -126.9(5) .
O6 Cu2 O7 S7 -137.3(4) .
O8 Cu2 O7 S7 48.2(4) .
O5 Cu2 O7 S7 130(2) .
O13 Cu2 O7 S7 -37.2(5) .
C43 S8 O8 Cu2 127.2(5) .
C42 S8 O8 Cu2 -129.7(5) .
O6 Cu2 O8 S8 123(2) .
O7 Cu2 O8 S8 -140.7(4) .
O5 Cu2 O8 S8 45.4(5) .
O13 Cu2 O8 S8 -52.0(5) .
O15 Cl2 O13 Cu2 154.8(16) .
O16 Cl2 O13 Cu2 18.0(18) .
O14 Cl2 O13 Cu2 -91.0(14) .
O6 Cu2 O13 Cl2 -32.8(14) .
O7 Cu2 O13 Cl2 -122.7(14) .
O8 Cu2 O13 Cl2 146.7(14) .
O5 Cu2 O13 Cl2 58.7(14) .
C1 C2 C3 C4 -177.1(10) .
C2 C3 C4 S1 -164.6(8) .
O1 S1 C4 C3 74.4(8) .
C5 S1 C4 C3 -179.2(7) .
O1 S1 C5 C6 -69.6(7) .
C4 S1 C5 C6 -177.1(6) .
S1 C5 C6 C33 -170.9(6) 1_455
C7 C8 C9 C10 -178.2(9) .
C8 C9 C10 S2 65.5(11) .
O2 S2 C10 C9 61.0(8) .
C11 S2 C10 C9 167.2(8) .
O2 S2 C11 C12 -68.2(7) .
C10 S2 C11 C12 -174.1(7) .
S2 C11 C12 C38 -172.9(7) 1_445
C13 C14 C15 C16 179.3(8) .
C14 C15 C16 S3 63.0(10) .
O3 S3 C16 C15 68.3(8) .
C17 S3 C16 C15 174.4(8) .
O3 S3 C17 C44 -67.7(7) 1_545
C16 S3 C17 C44 -172.6(6) 1_545
C18 C19 C20 C21 173.7(8) .
C19 C20 C21 S4 61.9(9) .
O4 S4 C21 C20 65.5(7) .
C22 S4 C21 C20 172.0(7) .
O4 S4 C22 C23 -68.7(7) .
C21 S4 C22 C23 -173.1(7) .
S4 C22 C23 C24 -171.6(6) .
C22 C23 C24 S5 71.3(9) .
O5 S5 C24 C23 179.7(7) .
C25 S5 C24 C23 74.2(8) .
O5 S5 C25 C26 -38.1(19) .
C24 S5 C25 C26 66.6(18) .
O5 S5 C25 C26' 74.7(13) .
C24 S5 C25 C26' 179.4(13) .
C26' C25 C26 C27 32.7(16) .
S5 C25 C26 C27 153.7(13) .
C26 C25 C26' C27 -29.8(15) .
S5 C25 C26' C27 -160.1(11) .
C30 C31 C32 S6 169(3) .
O6 S6 C32 C31 61.0(18) .
C33 S6 C32 C31 165.2(18) .
O6 S6 C33 C6 -178.1(7) 1_655
C32 S6 C33 C6 77.2(8) 1_655
O7 S7 C38 C12 -175.3(6) 1_665
C37 S7 C38 C12 80.2(8) 1_665
O8 S8 C43 C44 -174.5(7) .
C42 S8 C43 C44 80.7(8) .
S8 C43 C44 C17 68.6(10) 1_565
C34 C35 C36 C37 -76(2) .
C35 C36 C37 S7 -170.9(10) .
O7 S7 C37 C36 74.7(12) .
C38 S7 C37 C36 178.7(12) .
C39 C40 C41 C42 -55(6) .
C40 C41 C42 S8 175.7(18) .
O8 S8 C42 C41 69.2(15) .
C43 S8 C42 C41 173.5(15) .
C32 C31 C30 C29 -51(12) .
C25 C26 C27 C28 157.7(19) .
C25 C26 C27 C26' -25.9(14) .
C25 C26' C27 C28 33(6) .
C25 C26' C27 C26 23.7(12) .
