#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:55:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179353 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/50/4325048.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_4325048
loop_
_publ_author_name
'Li-Pei Wei'
'Zhi-Gang Ren'
'Lian-Wen Zhu'
'Wen-Yan Yan'
'Sha Sun'
'Hui-Fang Wang'
'Jian-Ping Lang'
'Zhen-Rong Sun'
_publ_contact_author_address
;
 College of Chemistry, Chemical Engineering and Materials Science
 Soochow University
 Suzhou 215123, Jiangsu
 P.R.China
;
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
 Construction of Halide-Bridged Tungsten-Copper-Sulfide Double Cubanelike
 Clusters from a New Precursor [(Tp*WS2)2(μ-S2)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4493
_journal_page_last               4502
_journal_paper_doi               10.1021/ic200147d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C32 H47 B2 Cl5 Cu7 N13 S6 W2, C H2 Cl2'
_chemical_formula_sum            'C33 H49 B2 Cl7 Cu7 N13 S6 W2'
_chemical_formula_weight         1902.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.093(5)
_cell_length_b                   23.399(5)
_cell_length_c                   9.798(2)
_cell_measurement_reflns_used    24795
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5320
_cell_measurement_theta_min      3.0753
_cell_volume                     5753(2)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31544
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.098
_exptl_absorpt_correction_T_max  0.2246
_exptl_absorpt_correction_T_min  0.1902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.338
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+9.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                6128
_reflns_number_total             6751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200147d_si_002_3.cif
_cod_data_source_block           2
_cod_database_code               4325048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
W1 W 0.870282(9) 0.414790(9) 0.19700(2) 0.02631(9) Uani 1 1 d .
Cu3 Cu 0.80558(3) 0.36185(3) 0.02207(8) 0.03465(18) Uani 1 1 d .
Cu1 Cu 0.91381(3) 0.32036(3) 0.09318(8) 0.03526(18) Uani 1 1 d .
Cu2 Cu 0.82890(3) 0.32001(3) 0.30112(8) 0.03491(19) Uani 1 1 d .
Cu4 Cu 0.79278(6) 0.2500 -0.17106(15) 0.0572(4) Uani 1 2 d S
S1 S 0.88623(6) 0.39477(7) -0.03047(15) 0.0322(3) Uani 1 1 d .
S2 S 0.78113(6) 0.39383(6) 0.22642(16) 0.0319(3) Uani 1 1 d .
S3 S 0.91511(6) 0.34377(7) 0.31339(15) 0.0330(3) Uani 1 1 d .
B1 B 0.9036(3) 0.5486(3) 0.2995(7) 0.0322(15) Uani 1 1 d .
H1 H 0.9136 0.5876 0.3294 0.039 Uiso 1 1 calc R
N1 N 0.8755(2) 0.5171(2) 0.4141(5) 0.0330(11) Uani 1 1 d .
N2 N 0.86369(19) 0.4599(2) 0.4023(5) 0.0311(10) Uani 1 1 d .
N3 N 0.95335(19) 0.5148(2) 0.2606(5) 0.0331(11) Uani 1 1 d .
N4 N 0.9497(2) 0.4626(2) 0.1967(5) 0.0318(11) Uani 1 1 d .
N5 N 0.86672(19) 0.5516(2) 0.1750(5) 0.0317(11) Uani 1 1 d .
N6 N 0.8430(2) 0.5026(2) 0.1248(5) 0.0316(11) Uani 1 1 d .
N7 N 0.8604(4) 0.2500 -0.2643(9) 0.052(2) Uani 1 2 d S
C1 C 0.8730(3) 0.5967(3) 0.5868(8) 0.056(2) Uani 1 1 d .
H1A H 0.9106 0.6064 0.5832 0.084 Uiso 1 1 calc R
H1B H 0.8602 0.6010 0.6796 0.084 Uiso 1 1 calc R
H1C H 0.8532 0.6220 0.5269 0.084 Uiso 1 1 calc R
C2 C 0.8654(3) 0.5358(3) 0.5413(7) 0.0388(15) Uani 1 1 d .
C3 C 0.8457(3) 0.4905(3) 0.6151(6) 0.0397(14) Uani 1 1 d .
H3 H 0.8346 0.4911 0.7067 0.048 Uiso 1 1 calc R
C4 C 0.8453(3) 0.4438(3) 0.5278(6) 0.0333(13) Uani 1 1 d .
C5 C 0.8289(3) 0.3858(3) 0.5693(6) 0.0406(15) Uani 1 1 d .
H5A H 0.8223 0.3852 0.6669 0.061 Uiso 1 1 calc R
H5B H 0.8569 0.3589 0.5473 0.061 Uiso 1 1 calc R
H5C H 0.7966 0.3753 0.5212 0.061 Uiso 1 1 calc R
C6 C 1.0217(3) 0.5871(3) 0.3233(9) 0.055(2) Uani 1 1 d .
H6A H 1.0037 0.6188 0.2789 0.083 Uiso 1 1 calc R
H6B H 1.0599 0.5914 0.3127 0.083 Uiso 1 1 calc R
H6C H 1.0128 0.5869 0.4197 0.083 Uiso 1 1 calc R
C7 C 1.0045(3) 0.5329(3) 0.2606(8) 0.0410(15) Uani 1 1 d .
C8 C 1.0342(3) 0.4907(3) 0.1968(7) 0.0430(16) Uani 1 1 d .
H8 H 1.0712 0.4911 0.1816 0.052 Uiso 1 1 calc R
C9 C 0.9989(2) 0.4477(3) 0.1597(7) 0.0368(13) Uani 1 1 d .
C10 C 1.0155(3) 0.3947(3) 0.0867(8) 0.0468(17) Uani 1 1 d .
H10A H 1.0039 0.3615 0.1380 0.070 Uiso 1 1 calc R
H10B H 1.0540 0.3941 0.0780 0.070 Uiso 1 1 calc R
H10C H 0.9994 0.3941 -0.0033 0.070 Uiso 1 1 calc R
C11 C 0.8668(3) 0.6575(3) 0.1365(8) 0.0477(17) Uani 1 1 d .
H11A H 0.8612 0.6655 0.2326 0.072 Uiso 1 1 calc R
H11B H 0.8463 0.6841 0.0819 0.072 Uiso 1 1 calc R
H11C H 0.9044 0.6616 0.1152 0.072 Uiso 1 1 calc R
C12 C 0.8493(3) 0.5970(3) 0.1053(7) 0.0389(14) Uani 1 1 d .
C13 C 0.8146(3) 0.5785(3) 0.0086(7) 0.0403(15) Uani 1 1 d .
H13 H 0.7969 0.6014 -0.0558 0.048 Uiso 1 1 calc R
C14 C 0.8100(2) 0.5194(3) 0.0220(6) 0.0342(13) Uani 1 1 d .
C15 C 0.7743(3) 0.4820(3) -0.0563(7) 0.0383(14) Uani 1 1 d .
H15A H 0.7953 0.4541 -0.1060 0.057 Uiso 1 1 calc R
H15B H 0.7538 0.5048 -0.1202 0.057 Uiso 1 1 calc R
H15C H 0.7503 0.4624 0.0056 0.057 Uiso 1 1 calc R
C16 C 0.9548(5) 0.2500 -0.3736(13) 0.063(3) Uani 1 2 d S
H16A H 0.9638 0.2115 -0.4023 0.095 Uiso 0.50 1 calc PR
H16B H 0.9809 0.2634 -0.3081 0.095 Uiso 0.50 1 calc PR
H16C H 0.9547 0.2751 -0.4524 0.095 Uiso 0.50 1 calc PR
C17 C 0.9017(6) 0.2500 -0.3103(11) 0.053(3) Uani 1 2 d S
C18 C 0.8300(9) 0.7500 0.624(3) 0.135(9) Uani 1 2 d S
H18A H 0.8078 0.7842 0.6133 0.162 Uiso 0.50 1 calc PR
H18B H 0.8078 0.7158 0.6133 0.162 Uiso 0.50 1 calc PR
Cl4 Cl 0.74678(7) 0.33398(7) -0.13251(17) 0.0429(4) Uani 1 1 d .
Cl1 Cl 0.96574(9) 0.2500 0.0124(2) 0.0385(5) Uani 1 2 d S
Cl2 Cl 0.79274(10) 0.2500 0.4245(2) 0.0402(5) Uani 1 2 d S
Cl3 Cl 0.82898(8) 0.2500 0.0830(2) 0.0331(4) Uani 1 2 d S
Cl5 Cl 0.8619(5) 0.7500 0.7697(12) 0.238(3) Uani 1 2 d S
Cl6 Cl 0.8897(5) 0.7500 0.4943(12) 0.238(3) Uani 1 2 d S
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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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
N2 W1 N6 80.48(17) . .
N2 W1 N4 80.66(17) . .
N6 W1 N4 79.65(18) . .
N2 W1 S3 86.14(13) . .
N6 W1 S3 161.66(13) . .
N4 W1 S3 85.88(13) . .
N2 W1 S2 85.28(13) . .
N6 W1 S2 86.51(13) . .
N4 W1 S2 161.68(13) . .
S3 W1 S2 104.93(6) . .
N2 W1 S1 163.28(13) . .
N6 W1 S1 86.29(13) . .
N4 W1 S1 86.95(13) . .
S3 W1 S1 104.24(6) . .
S2 W1 S1 104.19(5) . .
N2 W1 Cu2 91.11(12) . .
N6 W1 Cu2 139.08(13) . .
N4 W1 Cu2 138.69(13) . .
S3 W1 Cu2 53.05(5) . .
S2 W1 Cu2 52.77(4) . .
S1 W1 Cu2 105.60(4) . .
N2 W1 Cu3 137.63(12) . .
N6 W1 Cu3 92.08(13) . .
N4 W1 Cu3 139.25(12) . .
S3 W1 Cu3 106.25(5) . .
S2 W1 Cu3 52.51(4) . .
S1 W1 Cu3 52.53(4) . .
Cu2 W1 Cu3 67.69(3) . .
N2 W1 Cu1 138.65(12) . .
N6 W1 Cu1 138.75(13) . .
N4 W1 Cu1 92.74(12) . .
S3 W1 Cu1 52.57(4) . .
S2 W1 Cu1 105.58(4) . .
S1 W1 Cu1 52.67(4) . .
Cu2 W1 Cu1 67.31(3) . .
Cu3 W1 Cu1 67.62(3) . .
Cl4 Cu3 S2 122.11(7) . .
Cl4 Cu3 S1 123.37(7) . .
S2 Cu3 S1 110.04(6) . .
Cl4 Cu3 W1 169.43(6) . .
S2 Cu3 W1 55.45(4) . .
S1 Cu3 W1 55.54(4) . .
Cl4 Cu3 Cl3 90.60(7) . .
S2 Cu3 Cl3 100.60(6) . .
S1 Cu3 Cl3 100.69(6) . .
W1 Cu3 Cl3 99.95(5) . .
Cl4 Cu3 Cu2 131.76(6) . .
S2 Cu3 Cu2 48.30(4) . .
S1 Cu3 Cu2 98.52(5) . .
W1 Cu3 Cu2 55.94(2) . .
Cl3 Cu3 Cu2 56.12(5) . .
Cl4 Cu3 Cu1 132.42(6) . .
S2 Cu3 Cu1 98.70(5) . .
S1 Cu3 Cu1 48.34(4) . .
W1 Cu3 Cu1 56.20(2) . .
Cl3 Cu3 Cu1 56.07(5) . .
Cu2 Cu3 Cu1 59.62(3) . .
S3 Cu1 S1 109.79(6) . .
S3 Cu1 Cl1 120.93(8) . .
S1 Cu1 Cl1 124.13(7) . .
S3 Cu1 W1 55.41(4) . .
S1 Cu1 W1 55.49(4) . .
Cl1 Cu1 W1 168.65(6) . .
S3 Cu1 Cl3 101.42(7) . .
S1 Cu1 Cl3 102.22(6) . .
Cl1 Cu1 Cl3 89.85(6) . .
W1 Cu1 Cl3 101.36(4) . .
S3 Cu1 Cu2 48.81(5) . .
S1 Cu1 Cu2 98.81(5) . .
Cl1 Cu1 Cu2 131.42(5) . .
W1 Cu1 Cu2 56.12(2) . .
Cl3 Cu1 Cu2 56.81(5) . .
S3 Cu1 Cu3 99.23(5) . .
S1 Cu1 Cu3 48.18(4) . .
Cl1 Cu1 Cu3 133.53(7) . .
W1 Cu1 Cu3 56.18(2) . .
Cl3 Cu1 Cu3 57.84(4) . .
Cu2 Cu1 Cu3 60.11(3) . .
S2 Cu2 Cl2 121.96(8) . .
S2 Cu2 S3 110.21(6) . .
Cl2 Cu2 S3 123.18(8) . .
S2 Cu2 W1 55.65(4) . .
Cl2 Cu2 W1 169.21(6) . .
S3 Cu2 W1 55.55(4) . .
S2 Cu2 Cl3 102.21(6) . .
Cl2 Cu2 Cl3 89.06(6) . .
S3 Cu2 Cl3 101.14(7) . .
W1 Cu2 Cl3 101.72(4) . .
S2 Cu2 Cu1 99.20(5) . .
Cl2 Cu2 Cu1 132.15(6) . .
S3 Cu2 Cu1 48.51(5) . .
W1 Cu2 Cu1 56.57(2) . .
Cl3 Cu2 Cu1 56.82(5) . .
S2 Cu2 Cu3 48.23(4) . .
Cl2 Cu2 Cu3 131.53(7) . .
S3 Cu2 Cu3 99.12(5) . .
W1 Cu2 Cu3 56.37(2) . .
Cl3 Cu2 Cu3 57.91(4) . .
Cu1 Cu2 Cu3 60.27(3) . .
N7 Cu4 Cl4 121.17(6) . .
N7 Cu4 Cl4 121.17(6) . 7_565
Cl4 Cu4 Cl4 116.55(11) . 7_565
N7 Cu4 Cl3 98.2(3) . .
Cl4 Cu4 Cl3 91.01(6) . .
Cl4 Cu4 Cl3 91.01(6) 7_565 .
Cu3 S1 Cu1 83.48(6) . .
Cu3 S1 W1 71.93(5) . .
Cu1 S1 W1 71.85(5) . .
Cu3 S2 Cu2 83.47(6) . .
Cu3 S2 W1 72.04(5) . .
Cu2 S2 W1 71.58(5) . .
Cu1 S3 Cu2 82.68(6) . .
Cu1 S3 W1 72.02(5) . .
Cu2 S3 W1 71.41(5) . .
N1 B1 N3 108.3(5) . .
N1 B1 N5 109.3(5) . .
N3 B1 N5 108.6(5) . .
N1 B1 H1 110.2 . .
N3 B1 H1 110.2 . .
N5 B1 H1 110.2 . .
C2 N1 N2 110.7(5) . .
C2 N1 B1 128.1(5) . .
N2 N1 B1 120.6(5) . .
C4 N2 N1 105.3(5) . .
C4 N2 W1 133.8(4) . .
N1 N2 W1 120.7(4) . .
C7 N3 N4 110.0(5) . .
C7 N3 B1 127.9(5) . .
N4 N3 B1 121.3(5) . .
C9 N4 N3 107.2(5) . .
C9 N4 W1 132.8(4) . .
N3 N4 W1 119.4(4) . .
C12 N5 N6 109.7(5) . .
C12 N5 B1 129.9(5) . .
N6 N5 B1 120.3(5) . .
C14 N6 N5 106.5(5) . .
C14 N6 W1 132.3(4) . .
N5 N6 W1 120.6(4) . .
C17 N7 Cu4 175.2(10) . .
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 . .
N1 C2 C3 107.8(6) . .
N1 C2 C1 123.8(6) . .
C3 C2 C1 128.3(6) . .
C2 C3 C4 106.6(5) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
N2 C4 C3 109.6(5) . .
N2 C4 C5 126.6(5) . .
C3 C4 C5 123.8(6) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 C8 106.7(6) . .
N3 C7 C6 123.3(6) . .
C8 C7 C6 130.0(6) . .
C7 C8 C9 106.8(6) . .
C7 C8 H8 126.6 . .
C9 C8 H8 126.6 . .
N4 C9 C8 109.3(6) . .
N4 C9 C10 127.4(6) . .
C8 C9 C10 123.3(6) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N5 C12 C13 108.2(6) . .
N5 C12 C11 123.0(6) . .
C13 C12 C11 128.8(6) . .
C12 C13 C14 107.7(6) . .
C12 C13 H13 126.1 . .
C14 C13 H13 126.1 . .
N6 C14 C13 107.8(6) . .
N6 C14 C15 125.8(5) . .
C13 C14 C15 126.4(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N7 C17 C16 178.5(12) . .
Cl5 C18 Cl6 100.9(13) . .
Cl5 C18 H18A 111.6 . .
Cl6 C18 H18A 111.6 . .
Cl5 C18 H18B 111.6 . .
Cl6 C18 H18B 111.6 . .
H18A C18 H18B 109.4 . .
Cu3 Cl4 Cu4 91.69(7) . .
Cu1 Cl1 Cu1 94.39(9) . 7_565
Cu2 Cl2 Cu2 94.61(9) 7_565 .
Cu4 Cl3 Cu1 107.81(7) . .
Cu4 Cl3 Cu1 107.81(7) . 7_565
Cu1 Cl3 Cu1 75.37(6) . 7_565
Cu4 Cl3 Cu2 138.19(5) . .
Cu1 Cl3 Cu2 66.37(4) . .
Cu1 Cl3 Cu2 110.06(8) 7_565 .
Cu4 Cl3 Cu2 138.19(5) . 7_565
Cu1 Cl3 Cu2 110.06(8) . 7_565
Cu1 Cl3 Cu2 66.37(4) 7_565 7_565
Cu2 Cl3 Cu2 74.94(6) . 7_565
Cu4 Cl3 Cu3 73.90(4) . 7_565
Cu1 Cl3 Cu3 139.40(7) . 7_565
Cu1 Cl3 Cu3 66.09(3) 7_565 7_565
Cu2 Cl3 Cu3 138.73(7) . 7_565
Cu2 Cl3 Cu3 65.97(3) 7_565 7_565
Cu4 Cl3 Cu3 73.90(4) . .
Cu1 Cl3 Cu3 66.09(3) . .
Cu1 Cl3 Cu3 139.40(7) 7_565 .
Cu2 Cl3 Cu3 65.97(3) . .
Cu2 Cl3 Cu3 138.73(7) 7_565 .
Cu3 Cl3 Cu3 144.52(9) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N2 2.277(5) .
W1 N6 2.277(5) .
W1 N4 2.286(5) .
W1 S3 2.3080(15) .
W1 S2 2.3083(16) .
W1 S1 2.3122(16) .
W1 Cu2 2.6528(9) .
W1 Cu3 2.6661(8) .
W1 Cu1 2.6666(9) .
Cu3 Cl4 2.2128(17) .
Cu3 S2 2.2237(17) .
Cu3 S1 2.2258(17) .
Cu3 Cl3 2.7478(11) .
Cu3 Cu2 2.9624(12) .
Cu3 Cu1 2.9673(12) .
Cu1 S3 2.2262(18) .
Cu1 S1 2.2312(17) .
Cu1 Cl1 2.2438(16) .
Cu1 Cl3 2.6930(19) .
Cu1 Cu2 2.9479(12) .
Cu2 S2 2.2262(17) .
Cu2 Cl2 2.2290(16) .
Cu2 S3 2.2367(18) .
Cu2 Cl3 2.6928(18) .
Cu4 N7 1.927(11) .
Cu4 Cl4 2.3101(19) .
Cu4 Cl4 2.3101(19) 7_565
Cu4 Cl3 2.650(3) .
B1 N1 1.517(8) .
B1 N3 1.526(9) .
B1 N5 1.534(9) .
B1 H1 0.9900 .
N1 C2 1.344(8) .
N1 N2 1.377(7) .
N2 C4 1.366(8) .
N3 C7 1.351(8) .
N3 N4 1.375(7) .
N4 C9 1.332(8) .
N5 C12 1.336(8) .
N5 N6 1.383(7) .
N6 C14 1.362(8) .
N7 C17 1.131(15) .
C1 C2 1.507(9) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 C3 1.373(9) .
C3 C4 1.389(9) .
C3 H3 0.9400 .
C4 C5 1.475(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 C7 1.475(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 C8 1.388(10) .
C8 C9 1.390(9) .
C8 H8 0.9400 .
C9 C10 1.491(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C12 1.514(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 C13 1.357(10) .
C13 C14 1.393(9) .
C13 H13 0.9400 .
C14 C15 1.467(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C17 1.468(18) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C18 Cl5 1.64(2) .
C18 Cl6 1.96(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
Cl1 Cu1 2.2438(16) 7_565
Cl2 Cu2 2.2290(16) 7_565
Cl3 Cu1 2.6930(19) 7_565
Cl3 Cu2 2.6928(18) 7_565
Cl3 Cu3 2.7478(11) 7_565
