#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:21:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179574 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503973.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_4503973
loop_
_publ_author_name
'Liang, Kai'
'Zheng, He-Gen'
'Song, Ying-Lin'
'Li, Yi-Zhi'
'Xin, Xin-Quan'
_publ_section_title
;
 Novel Cluster Coordination Polymers Based on Tetranuclear Nest-Shaped
 [WOS3Cu3] Heterothiometallitic Secondary Building Units and
 4,4'-Bipyridine Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              373
_journal_page_last               376
_journal_paper_doi               10.1021/cg0606038
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C15 H12 Br2 Cu3 N3 O S3 W, C16 H36 N'
_chemical_formula_sum            'C31 H48 Br2 Cu3 N4 O S3 W'
_chemical_formula_weight         1123.20
_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                97.650(10)
_cell_angle_beta                 101.500(10)
_cell_angle_gamma                108.650(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8430(10)
_cell_length_b                   12.9740(10)
_cell_length_c                   17.362(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2011.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10936
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    6.585
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                5875
_reflns_number_total             7714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0606038si20060911_034912.cif
_cod_data_source_block           21028am
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4503973
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
W1 W 0.75977(2) 0.718480(17) 0.699040(10) 0.03911(7) Uani 1 1 d .
Br1 Br 0.99688(7) 0.64173(6) 0.93951(4) 0.07666(19) Uani 1 1 d .
Br2 Br 1.07681(8) 1.10878(6) 0.72683(4) 0.0797(2) Uani 1 1 d .
C1 C 0.7111(6) 0.1911(4) 0.6452(3) 0.0569(14) Uani 1 1 d .
H1A H 0.7867 0.1699 0.6769 0.068(18) Uiso 1 1 d R
H1B H 0.6164 0.1321 0.6377 0.068(17) Uiso 1 1 d R
C2 C 0.7412(7) 0.1978(5) 0.5633(3) 0.0601(15) Uani 1 1 d .
H2A H 0.6652 0.2164 0.5295 0.072(18) Uiso 1 1 d R
H2B H 0.8367 0.2549 0.5690 0.072(18) Uiso 1 1 d R
C3 C 0.7404(7) 0.0856(5) 0.5263(3) 0.0611(15) Uani 1 1 d .
H3A H 0.6506 0.0279 0.5286 0.073(18) Uiso 1 1 d R
H3B H 0.8247 0.0721 0.5568 0.073(19) Uiso 1 1 d R
C4 C 0.7479(7) 0.0805(6) 0.4397(3) 0.0717(17) Uani 1 1 d .
H4A H 0.7468 0.0085 0.4171 0.11(3) Uiso 1 1 d R
H4B H 0.8377 0.1367 0.4376 0.11(2) Uiso 1 1 d R
H4C H 0.6640 0.0932 0.4095 0.11(3) Uiso 1 1 d R
C5 C 0.5970(6) 0.3398(5) 0.6455(3) 0.0597(15) Uani 1 1 d .
H5A H 0.5975 0.4068 0.6781 0.072(18) Uiso 1 1 d R
H5B H 0.6302 0.3599 0.5988 0.072(17) Uiso 1 1 d R
C6 C 0.4412(6) 0.2582(5) 0.6178(3) 0.0592(15) Uani 1 1 d .
H6A H 0.4087 0.2353 0.6641 0.071(17) Uiso 1 1 d R
H6B H 0.4389 0.1926 0.5827 0.071(18) Uiso 1 1 d R
C7 C 0.3344(6) 0.3060(5) 0.5734(3) 0.0696(17) Uani 1 1 d .
H7A H 0.3378 0.3708 0.6098 0.08(2) Uiso 1 1 d R
H7B H 0.3719 0.3320 0.5292 0.084(19) Uiso 1 1 d R
C8 C 0.1797(6) 0.2352(6) 0.5409(4) 0.0737(18) Uani 1 1 d .
H8A H 0.1264 0.2757 0.5135 0.11(3) Uiso 1 1 d R
H8B H 0.1377 0.2122 0.5839 0.11(2) Uiso 1 1 d R
H8C H 0.1728 0.1707 0.5037 0.11(3) Uiso 1 1 d R
C9 C 0.6643(6) 0.2704(4) 0.7719(3) 0.0568(14) Uani 1 1 d .
H9A H 0.5715 0.2073 0.7564 0.068(17) Uiso 1 1 d R
H9B H 0.7392 0.2465 0.8014 0.068(18) Uiso 1 1 d R
C10 C 0.6462(7) 0.3624(5) 0.8295(3) 0.0630(15) Uani 1 1 d .
H10A H 0.7357 0.4281 0.8435 0.076(18) Uiso 1 1 d R
H10B H 0.5643 0.3821 0.8032 0.076(19) Uiso 1 1 d R
C11 C 0.6180(7) 0.3250(5) 0.9023(3) 0.0683(17) Uani 1 1 d .
H11A H 0.7003 0.3053 0.9281 0.08(2) Uiso 1 1 d R
H11B H 0.5294 0.2586 0.8876 0.08(2) Uiso 1 1 d R
C12 C 0.5984(8) 0.4101(6) 0.9602(4) 0.0737(18) Uani 1 1 d .
H12A H 0.5807 0.3814 1.0069 0.11(2) Uiso 1 1 d R
H12B H 0.5154 0.4286 0.9356 0.11(3) Uiso 1 1 d R
H12C H 0.6865 0.4757 0.9758 0.11(3) Uiso 1 1 d R
C13 C 0.8547(6) 0.3972(5) 0.7128(3) 0.0597(15) Uani 1 1 d .
H13A H 0.8434 0.4631 0.7400 0.072(18) Uiso 1 1 d R
H13B H 0.8792 0.4116 0.6629 0.072(17) Uiso 1 1 d R
C14 C 0.9831(6) 0.3738(5) 0.7668(4) 0.0666(16) Uani 1 1 d .
H14A H 0.9704 0.3762 0.8209 0.080(19) Uiso 1 1 d R
H14B H 0.9812 0.3001 0.7458 0.08(2) Uiso 1 1 d R
C15 C 1.1327(6) 0.4612(5) 0.7689(4) 0.0723(17) Uani 1 1 d .
H15A H 1.1447 0.4587 0.7146 0.09(2) Uiso 1 1 d R
H15B H 1.1339 0.5348 0.7897 0.09(2) Uiso 1 1 d R
C16 C 1.2558(7) 0.4416(6) 0.8191(4) 0.0767(18) Uani 1 1 d .
H16A H 1.3478 0.4969 0.8189 0.12(3) Uiso 1 1 d R
H16B H 1.2551 0.3690 0.7984 0.12(3) Uiso 1 1 d R
H16C H 1.2454 0.4460 0.8732 0.12(3) Uiso 1 1 d R
C17 C 0.8297(5) 0.9485(5) 0.9278(3) 0.0515(13) Uani 1 1 d .
H17A H 0.8603 0.9749 0.8846 0.062(16) Uiso 1 1 d R
C18 C 0.7742(5) 1.0131(5) 0.9747(3) 0.0523(14) Uani 1 1 d .
H18A H 0.7648 1.0780 0.9613 0.063(17) Uiso 1 1 d R
C19 C 0.7345(5) 0.9792(5) 1.0397(3) 0.0467(13) Uani 1 1 d .
C20 C 0.7569(6) 0.8850(5) 1.0557(3) 0.0615(15) Uani 1 1 d .
H20A H 0.7347 0.8617 1.1016 0.074(18) Uiso 1 1 d R
C21 C 0.8113(6) 0.8211(5) 1.0072(3) 0.0595(15) Uani 1 1 d .
H21A H 0.8258 0.7578 1.0208 0.071(19) Uiso 1 1 d R
C22 C 0.4410(6) 0.9406(5) 0.7993(3) 0.0596(15) Uani 1 1 d .
H22A H 0.4736 0.9697 0.7573 0.071(18) Uiso 1 1 d R
C23 C 0.3777(6) 1.0004(5) 0.8443(3) 0.0552(14) Uani 1 1 d .
H23A H 0.3673 1.0654 0.8317 0.066(18) Uiso 1 1 d R
C24 C 0.3304(5) 0.9601(4) 0.9086(3) 0.0472(13) Uani 1 1 d .
C25 C 0.3419(6) 0.8611(5) 0.9192(3) 0.0517(13) Uani 1 1 d .
H25A H 0.3060 0.8292 0.9594 0.062(16) Uiso 1 1 d R
C26 C 0.4057(6) 0.8067(5) 0.8716(3) 0.0518(14) Uani 1 1 d .
H26A H 0.4129 0.7397 0.8816 0.062(17) Uiso 1 1 d R
C27 C 0.2026(5) 0.6726(4) 0.6521(3) 0.0522(14) Uani 1 1 d .
H27A H 0.1993 0.7216 0.6954 0.063(16) Uiso 1 1 d R
C28 C 0.0700(6) 0.6067(4) 0.5969(3) 0.0512(13) Uani 1 1 d .
H28A H -0.0191 0.6109 0.6046 0.062(16) Uiso 1 1 d R
C29 C 0.0698(5) 0.5346(4) 0.5304(3) 0.0454(12) Uani 1 1 d .
C30 C 0.2047(5) 0.5323(4) 0.5262(3) 0.0476(13) Uani 1 1 d .
H30A H 0.2117 0.4851 0.4830 0.057(15) Uiso 1 1 d R
C31 C 0.3288(6) 0.5966(4) 0.5829(3) 0.0526(14) Uani 1 1 d .
H31A H 0.4181 0.5900 0.5777 0.063(16) Uiso 1 1 d R
Cu1 Cu 0.53154(6) 0.76241(5) 0.73550(3) 0.04599(16) Uani 1 1 d .
Cu2 Cu 0.87757(7) 0.73523(5) 0.85708(3) 0.04929(17) Uani 1 1 d .
Cu3 Cu 0.92125(7) 0.93178(6) 0.71867(4) 0.05488(18) Uani 1 1 d .
N1 N 0.4588(4) 0.8475(4) 0.8103(2) 0.0483(11) Uani 1 1 d .
N2 N 0.3325(4) 0.6699(3) 0.6468(2) 0.0402(10) Uani 1 1 d .
N3 N 0.8426(4) 0.8543(4) 0.9394(2) 0.0468(10) Uani 1 1 d .
N4 N 0.7075(5) 0.2980(4) 0.6940(3) 0.0659(13) Uani 1 1 d .
O1 O 0.7400(3) 0.6144(3) 0.61977(18) 0.0510(9) Uani 1 1 d .
S1 S 0.63101(13) 0.64011(11) 0.78262(7) 0.0451(3) Uani 1 1 d .
S2 S 1.00029(13) 0.80181(11) 0.76532(7) 0.0440(3) Uani 1 1 d .
S3 S 0.67760(14) 0.85184(12) 0.65851(7) 0.0502(3) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'
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_3
O1 W1 S2 109.82(11) .
O1 W1 S1 108.08(12) .
S2 W1 S1 109.32(4) .
O1 W1 S3 112.70(11) .
S2 W1 S3 107.50(5) .
S1 W1 S3 109.39(5) .
O1 W1 Cu3 125.20(11) .
S2 W1 Cu3 53.92(4) .
S1 W1 Cu3 126.70(4) .
S3 W1 Cu3 53.66(4) .
O1 W1 Cu1 123.16(10) .
S2 W1 Cu1 126.99(3) .
S1 W1 Cu1 54.44(4) .
S3 W1 Cu1 55.13(4) .
Cu3 W1 Cu1 93.15(2) .
O1 W1 Cu2 127.12(11) .
S2 W1 Cu2 53.90(4) .
S1 W1 Cu2 55.53(3) .
S3 W1 Cu2 120.18(4) .
Cu3 W1 Cu2 87.81(2) .
Cu1 W1 Cu2 89.55(2) .
C2 C1 N4 116.2(5) .
C2 C1 H1A 108.2 .
N4 C1 H1A 108.2 .
C2 C1 H1B 108.2 .
N4 C1 H1B 108.2 .
H1A C1 H1B 107.4 .
C3 C2 C1 107.6(5) .
C3 C2 H2A 110.2 .
C1 C2 H2A 110.1 .
C3 C2 H2B 110.3 .
C1 C2 H2B 110.1 .
H2A C2 H2B 108.5 .
C2 C3 C4 110.7(5) .
C2 C3 H3A 109.5 .
C4 C3 H3A 109.6 .
C2 C3 H3B 109.5 .
C4 C3 H3B 109.5 .
H3A C3 H3B 108.0 .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.4 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.4 .
C6 C5 N4 114.7(5) .
C6 C5 H5A 108.6 .
N4 C5 H5A 108.6 .
C6 C5 H5B 108.6 .
N4 C5 H5B 108.5 .
H5A C5 H5B 107.6 .
C5 C6 C7 112.5(5) .
C5 C6 H6A 109.1 .
C7 C6 H6A 109.1 .
C5 C6 H6B 109.1 .
C7 C6 H6B 109.2 .
H6A C6 H6B 107.8 .
C8 C7 C6 118.7(6) .
C8 C7 H7A 107.6 .
C6 C7 H7A 107.7 .
C8 C7 H7B 107.6 .
C6 C7 H7B 107.7 .
H7A C7 H7B 107.1 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.4 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.4 .
C10 C9 N4 117.9(5) .
C10 C9 H9A 107.9 .
N4 C9 H9A 107.8 .
C10 C9 H9B 107.9 .
N4 C9 H9B 107.7 .
H9A C9 H9B 107.1 .
C11 C10 C9 110.3(5) .
C11 C10 H10A 109.6 .
C9 C10 H10A 109.5 .
C11 C10 H10B 109.6 .
C9 C10 H10B 109.6 .
H10A C10 H10B 108.1 .
C10 C11 C12 112.9(5) .
C10 C11 H11A 109.0 .
C12 C11 H11A 109.0 .
C10 C11 H11B 109.0 .
C12 C11 H11B 109.0 .
H11A C11 H11B 107.8 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.4 .
H12B C12 H12C 109.4 .
N4 C13 C14 111.2(5) .
N4 C13 H13A 109.4 .
C14 C13 H13A 109.3 .
N4 C13 H13B 109.4 .
C14 C13 H13B 109.4 .
H13A C13 H13B 108.0 .
C15 C14 C13 109.9(5) .
C15 C14 H14A 109.7 .
C13 C14 H14A 109.7 .
C15 C14 H14B 109.7 .
C13 C14 H14B 109.7 .
H14A C14 H14B 108.1 .
C16 C15 C14 111.3(6) .
C16 C15 H15A 109.3 .
C14 C15 H15A 109.3 .
C16 C15 H15B 109.4 .
C14 C15 H15B 109.4 .
H15A C15 H15B 108.0 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.4 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.4 .
N3 C17 C18 125.7(5) .
N3 C17 H17A 117.1 .
C18 C17 H17A 117.2 .
C19 C18 C17 118.5(5) .
C19 C18 H18A 120.8 .
C17 C18 H18A 120.7 .
C18 C19 C20 116.3(5) .
C18 C19 C24 122.5(5) 2_677
C20 C19 C24 121.2(5) 2_677
C19 C20 C21 124.0(5) .
C19 C20 H20A 118.1 .
C21 C20 H20A 118.0 .
N3 C21 C20 118.2(6) .
N3 C21 H21A 120.8 .
C20 C21 H21A 121.0 .
N1 C22 C23 126.3(5) .
N1 C22 H22A 116.9 .
C23 C22 H22A 116.8 .
C22 C23 C24 118.2(6) .
C22 C23 H23A 120.8 .
C24 C23 H23A 121.0 .
C25 C24 C23 116.6(5) .
C25 C24 C19 122.2(5) 2_677
C23 C24 C19 121.2(5) 2_677
C24 C25 C26 121.5(5) .
C24 C25 H25A 119.2 .
C26 C25 H25A 119.3 .
N1 C26 C25 122.7(5) .
N1 C26 H26A 118.7 .
C25 C26 H26A 118.6 .
N2 C27 C28 123.8(5) .
N2 C27 H27A 118.1 .
C28 C27 H27A 118.2 .
C29 C28 C27 120.2(5) .
C29 C28 H28A 119.9 .
C27 C28 H28A 119.9 .
C30 C29 C28 115.2(4) .
C30 C29 C29 123.5(6) 2_566
C28 C29 C29 121.3(5) 2_566
C31 C30 C29 121.5(5) .
C31 C30 H30A 119.2 .
C29 C30 H30A 119.2 .
C30 C31 N2 124.4(5) .
C30 C31 H31A 117.8 .
N2 C31 H31A 117.8 .
N1 Cu1 N2 100.83(15) .
N1 Cu1 S1 117.59(14) .
N2 Cu1 S1 107.81(11) .
N1 Cu1 S3 120.20(14) .
N2 Cu1 S3 101.01(11) .
S1 Cu1 S3 107.13(5) .
N1 Cu1 W1 148.12(11) .
N2 Cu1 W1 111.04(10) .
S1 Cu1 W1 53.53(3) .
S3 Cu1 W1 53.78(4) .
N3 Cu2 S2 116.38(13) .
N3 Cu2 S1 98.71(11) .
S2 Cu2 S1 104.77(5) .
N3 Cu2 Br1 104.38(12) .
S2 Cu2 Br1 113.55(4) .
S1 Cu2 Br1 118.65(5) .
N3 Cu2 W1 116.50(12) .
S2 Cu2 W1 52.65(3) .
S1 Cu2 W1 52.21(3) .
Br1 Cu2 W1 138.79(3) .
S3 Cu3 S2 108.14(5) .
S3 Cu3 Br2 128.72(5) .
S2 Cu3 Br2 123.00(4) .
S3 Cu3 W1 54.40(4) .
S2 Cu3 W1 53.83(3) .
Br2 Cu3 W1 173.25(3) .
C22 N1 C26 114.6(4) .
C22 N1 Cu1 122.4(4) .
C26 N1 Cu1 122.5(4) .
C27 N2 C31 114.8(4) .
C27 N2 Cu1 123.3(3) .
C31 N2 Cu1 121.7(3) .
C17 N3 C21 116.9(4) .
C17 N3 Cu2 127.2(3) .
C21 N3 Cu2 115.3(4) .
C5 N4 C13 102.9(4) .
C5 N4 C1 110.9(4) .
C13 N4 C1 113.2(4) .
C5 N4 C9 110.8(4) .
C13 N4 C9 111.5(4) .
C1 N4 C9 107.6(4) .
W1 S1 Cu1 72.03(4) .
W1 S1 Cu2 72.26(4) .
Cu1 S1 Cu2 109.88(6) .
W1 S2 Cu3 72.25(4) .
W1 S2 Cu2 73.45(4) .
Cu3 S2 Cu2 110.17(5) .
Cu3 S3 W1 71.94(4) .
Cu3 S3 Cu1 115.79(6) .
W1 S3 Cu1 71.09(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.728(3) .
W1 S2 2.2457(12) .
W1 S1 2.2467(13) .
W1 S3 2.2661(14) .
W1 Cu3 2.6496(8) .
W1 Cu1 2.6574(6) .
W1 Cu2 2.7078(7) .
Br1 Cu2 2.3669(9) .
Br2 Cu3 2.2839(10) .
C1 C2 1.517(7) .
C1 N4 1.541(6) .
C1 H1A 0.9696 .
C1 H1B 0.9698 .
C2 C3 1.508(7) .
C2 H2A 0.9697 .
C2 H2B 0.9697 .
C3 C4 1.514(7) .
C3 H3A 0.9706 .
C3 H3B 0.9706 .
C4 H4A 0.9596 .
C4 H4B 0.9602 .
C4 H4C 0.9599 .
C5 C6 1.495(7) .
C5 N4 1.523(7) .
C5 H5A 0.9701 .
C5 H5B 0.9694 .
C6 C7 1.518(7) .
C6 H6A 0.9706 .
C6 H6B 0.9697 .
C7 C8 1.451(7) .
C7 H7A 0.9692 .
C7 H7B 0.9701 .
C8 H8A 0.9597 .
C8 H8B 0.9596 .
C8 H8C 0.9614 .
C9 C10 1.532(7) .
C9 N4 1.549(6) .
C9 H9A 0.9706 .
C9 H9B 0.9695 .
C10 C11 1.458(7) .
C10 H10A 0.9700 .
C10 H10B 0.9694 .
C11 C12 1.478(7) .
C11 H11A 0.9698 .
C11 H11B 0.9696 .
C12 H12A 0.9600 .
C12 H12B 0.9597 .
C12 H12C 0.9605 .
C13 N4 1.539(6) .
C13 C14 1.555(7) .
C13 H13A 0.9699 .
C13 H13B 0.9702 .
C14 C15 1.535(7) .
C14 H14A 0.9697 .
C14 H14B 0.9698 .
C15 C16 1.459(7) .
C15 H15A 0.9708 .
C15 H15B 0.9704 .
C16 H16A 0.9598 .
C16 H16B 0.9598 .
C16 H16C 0.9611 .
C17 N3 1.306(6) .
C17 C18 1.397(7) .
C17 H17A 0.9290 .
C18 C19 1.348(7) .
C18 H18A 0.9301 .
C19 C20 1.363(7) .
C19 C24 1.482(6) 2_677
C20 C21 1.400(7) .
C20 H20A 0.9303 .
C21 N3 1.364(6) .
C21 H21A 0.9294 .
C22 N1 1.308(6) .
C22 C23 1.394(7) .
C22 H22A 0.9308 .
C23 C24 1.394(7) .
C23 H23A 0.9300 .
C24 C25 1.358(7) .
C24 C19 1.482(6) 2_677
C25 C26 1.382(7) .
C25 H25A 0.9301 .
C26 N1 1.371(6) .
C26 H26A 0.9303 .
C27 N2 1.311(6) .
C27 C28 1.386(6) .
C27 H27A 0.9306 .
C28 C29 1.385(6) .
C28 H28A 0.9302 .
C29 C30 1.354(6) .
C29 C29 1.479(9) 2_566
C30 C31 1.344(6) .
C30 H30A 0.9315 .
C31 N2 1.348(5) .
C31 H31A 0.9305 .
Cu1 N1 1.978(4) .
Cu1 N2 2.110(4) .
Cu1 S1 2.2727(15) .
Cu1 S3 2.3048(15) .
Cu2 N3 2.120(4) .
Cu2 S2 2.2825(14) .
Cu2 S1 2.3437(14) .
Cu3 S3 2.2450(15) .
Cu3 S2 2.2486(15) .
