#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032787.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_7032787
loop_
_publ_author_name
'Liu, Quan'
'Ren, Zhi-Gang'
'Deng, Li'
'Zhang, Wen-Hua'
'Zhao, Xin'
'Sun, Zhen-Rong'
'Lang, Jian-Ping'
_publ_section_title
;
 Solvent effect-driven assembly of W/Cu/S cluster-based coordination
 polymers from the cluster precursor [Et4N][Tp*WS3(CuBr)3] and CuCN:
 isolation, structures and enhanced NLO responses.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              130
_journal_page_last               137
_journal_paper_doi               10.1039/c4dt02725f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H29 B Cu4 N10 O S3 W, 4(C6 H7 N)'
_chemical_formula_sum            'C45 H57 B Cu4 N14 O S3 W'
_chemical_formula_weight         1355.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-28 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 108.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.767(4)
_cell_length_b                   17.553(4)
_cell_length_c                   18.214(4)
_cell_measurement_reflns_used    21598
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5943
_cell_measurement_theta_min      3.0078
_cell_volume                     5387(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26939
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  0.5692
_exptl_absorpt_correction_T_min  0.2062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      1.671
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.875
_refine_diff_density_min         -2.163
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10956
_refine_ls_number_restraints     363
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0851P)²+48.7388P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9169
_reflns_number_total             10956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02725f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7032785--7032788.cif.'
_cod_database_code               7032787
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {a3036823-3b3d-48f3-8867-2a8c825a0188}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.596
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.32316(2) 0.03598(2) 0.24688(2) 0.02856(15) Uani 1 1 d . . . . .
Cu1 Cu 0.18930(8) -0.04539(8) 0.20656(8) 0.0400(3) Uani 1 1 d . . . . .
Cu2 Cu 0.21916(8) 0.08689(8) 0.11609(8) 0.0413(3) Uani 1 1 d . . . . .
Cu3 Cu 0.20319(8) 0.11024(9) 0.27222(8) 0.0422(3) Uani 1 1 d . . . . .
Cu4 Cu -0.04868(9) -0.20700(11) 0.12944(10) 0.0594(5) Uani 1 1 d . . . . .
S1 S 0.25002(15) -0.00145(16) 0.32500(15) 0.0349(6) Uani 1 1 d . . . . .
S2 S 0.26783(16) -0.03099(16) 0.13312(16) 0.0368(6) Uani 1 1 d . . . . .
S3 S 0.28521(17) 0.16041(16) 0.21482(16) 0.0371(6) Uani 1 1 d . . . . .
O1 O 0.0977(5) 0.0566(5) 0.1584(5) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.0518(7) -0.1559(7) 0.1707(6) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.1169(7) 0.1552(8) -0.0350(7) 0.064(3) Uani 1 1 d . . . . .
N3 N -0.0978(7) -0.2859(7) 0.1711(6) 0.056(3) Uani 1 1 d . . . . .
N4 N -0.0130(6) 0.1102(6) 0.0771(6) 0.049(3) Uani 1 1 d . . . . .
N5 N 0.4811(5) -0.0631(5) 0.3112(6) 0.036(2) Uani 1 1 d . . . . .
N6 N 0.4004(5) -0.0688(5) 0.2882(5) 0.0326(19) Uani 1 1 d . . . . .
N7 N 0.4883(5) 0.0586(5) 0.3812(5) 0.036(2) Uani 1 1 d . . . . .
N8 N 0.4110(5) 0.0823(5) 0.3576(5) 0.0345(19) Uani 1 1 d . . . . .
N9 N 0.5045(6) 0.0584(5) 0.2505(5) 0.036(2) Uani 1 1 d . . . . .
N10 N 0.4274(5) 0.0654(5) 0.2029(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.1063(6) -0.1187(6) 0.1873(6) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.1551(7) 0.1280(7) 0.0207(6) 0.043(3) Uani 1 1 d . . . . .
C3 C -0.1336(6) -0.3263(7) 0.1931(7) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.0096(9) 0.1887(8) 0.1026(10) 0.066(4) Uani 1 1 d . . . . .
H4A H 0.0176 0.2177 0.0603 0.098 Uiso 1 1 calc R U . . .
H4B H 0.0585 0.1882 0.1459 0.098 Uiso 1 1 calc R U . . .
H4C H -0.0322 0.2121 0.1186 0.098 Uiso 1 1 calc R U . . .
C5 C -0.0888(8) 0.1023(10) 0.0152(8) 0.061(4) Uani 1 1 d . . . . .
H5A H -0.0983 0.0489 0.0016 0.092 Uiso 1 1 calc R U . . .
H5B H -0.0870 0.1309 -0.0298 0.092 Uiso 1 1 calc R U . . .
H5C H -0.1312 0.1217 0.0329 0.092 Uiso 1 1 calc R U . . .
C6 C 0.0317(7) 0.0530(7) 0.1078(8) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.0125 0.0042 0.0902 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6035(7) -0.1453(9) 0.3501(8) 0.058(4) Uani 1 1 d . . . . .
H7A H 0.6278 -0.1200 0.3993 0.086 Uiso 1 1 calc R U . . .
H7B H 0.6251 -0.1247 0.3116 0.086 Uiso 1 1 calc R U . . .
H7C H 0.6144 -0.1995 0.3559 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5162(7) -0.1326(7) 0.3247(7) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.4542(7) -0.1862(7) 0.3104(7) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.4594 -0.2393 0.3160 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3837(7) -0.1451(7) 0.2864(7) 0.041(3) Uani 1 1 d . . . . .
C11 C 0.3048(8) -0.1790(7) 0.2659(9) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.2814 -0.1798 0.2100 0.086 Uiso 1 1 calc R U . . .
H11B H 0.2717 -0.1490 0.2882 0.086 Uiso 1 1 calc R U . . .
H11C H 0.3088 -0.2306 0.2857 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6132(8) 0.0699(10) 0.4952(8) 0.061(4) Uani 1 1 d . . . . .
H12A H 0.6238 0.0770 0.5504 0.092 Uiso 1 1 calc R U . . .
H12B H 0.6471 0.1034 0.4773 0.092 Uiso 1 1 calc R U . . .
H12C H 0.6238 0.0174 0.4851 0.092 Uiso 1 1 calc R U . . .
C13 C 0.5282(7) 0.0882(7) 0.4534(7) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.4754(7) 0.1284(7) 0.4757(7) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.4859 0.1538 0.5233 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4026(7) 0.1267(7) 0.4173(7) 0.043(3) Uani 1 1 d . . . . .
C16 C 0.3299(8) 0.1684(9) 0.4182(8) 0.056(3) Uani 1 1 d . . . . .
H16A H 0.2862 0.1327 0.4094 0.084 Uiso 1 1 calc R U . . .
H16B H 0.3166 0.2067 0.3777 0.084 Uiso 1 1 calc R U . . .
H16C H 0.3394 0.1928 0.4681 0.084 Uiso 1 1 calc R U . . .
C17 C 0.6420(8) 0.0879(10) 0.2550(9) 0.066(4) Uani 1 1 d . . . . .
H17A H 0.6601 0.0383 0.2772 0.098 Uiso 1 1 calc R U . . .
H17B H 0.6556 0.1261 0.2955 0.098 Uiso 1 1 calc R U . . .
H17C H 0.6674 0.1003 0.2165 0.098 Uiso 1 1 calc R U . . .
C18 C 0.5564(7) 0.0862(7) 0.2185(8) 0.048(3) Uani 1 1 d . . . . .
C19 C 0.5112(7) 0.1119(7) 0.1452(7) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.5309 0.1345 0.1082 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4322(7) 0.0983(6) 0.1369(6) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.3647(8) 0.1184(8) 0.0658(7) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.3325 0.1579 0.0783 0.081 Uiso 1 1 calc R U . . .
H21B H 0.3324 0.0736 0.0472 0.081 Uiso 1 1 calc R U . . .
H21C H 0.3856 0.1368 0.0259 0.081 Uiso 1 1 calc R U . . .
B1 B 0.5228(8) 0.0155(8) 0.3294(8) 0.043(3) Uani 1 1 d D . . . .
H1 H 0.5908(18) 0.017(8) 0.358(7) 0.064 Uiso 1 1 d D U . . .
N11 N 0.8133(11) 0.6524(9) 0.7679(9) 0.104(6) Uani 1 1 d . . . . .
H11D H 0.8098 0.6213 0.7298 0.124 Uiso 1 1 calc R U . . .
H11E H 0.8161 0.7013 0.7613 0.124 Uiso 1 1 calc R U . . .
C22 C 0.8145(8) 0.6237(8) 0.8403(8) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.8101(9) 0.5465(8) 0.8516(11) 0.067(4) Uani 1 1 d . . . . .
H23 H 0.8073 0.5125 0.8110 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8098(10) 0.5199(9) 0.9203(11) 0.071(4) Uani 1 1 d . . . . .
H24 H 0.8096 0.4669 0.9276 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8097(10) 0.5675(10) 0.9817(10) 0.071(4) Uani 1 1 d . . . . .
H25 H 0.8062 0.5478 1.0285 0.085 Uiso 1 1 calc R U . . .
C26 C 0.8149(9) 0.6445(9) 0.9703(9) 0.066(4) Uani 1 1 d . . . . .
H26 H 0.8173 0.6784 1.0109 0.079 Uiso 1 1 calc R U . . .
C27 C 0.8165(8) 0.6723(8) 0.9010(8) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.8190 0.7252 0.8942 0.064 Uiso 1 1 calc R U . . .
N12 N 0.6471(14) 0.6084(12) 0.6486(11) 0.149(6) Uani 1 1 d D U . . .
H12D H 0.6845 0.6388 0.6752 0.179 Uiso 1 1 calc R U . . .
H12E H 0.6592 0.5641 0.6340 0.179 Uiso 1 1 calc R U . . .
C28 C 0.5709(9) 0.6297(9) 0.6300(9) 0.149(6) Uani 1 1 d G U . . .
C29 C 0.5511(10) 0.7004(8) 0.6531(8) 0.119(6) Uani 1 1 d DG U . . .
H29 H 0.5911 0.7327 0.6834 0.143 Uiso 1 1 calc R U . . .
C30 C 0.4722(12) 0.7233(10) 0.6312(10) 0.144(7) Uani 1 1 d G U . . .
H30 H 0.4589 0.7711 0.6468 0.173 Uiso 1 1 calc R U . . .
C31 C 0.4130(9) 0.6756(14) 0.5863(11) 0.154(9) Uani 1 1 d G U . . .
H31 H 0.3597 0.6911 0.5716 0.184 Uiso 1 1 calc R U . . .
C32 C 0.4328(10) 0.6049(12) 0.5633(9) 0.163(9) Uani 1 1 d G U . . .
H32 H 0.3927 0.5726 0.5329 0.195 Uiso 1 1 calc R U . . .
C33 C 0.5117(12) 0.5820(9) 0.5851(9) 0.147(7) Uani 1 1 d DG U . . .
H33 H 0.5250 0.5342 0.5695 0.177 Uiso 1 1 calc R U . . .
N13 N 0.0167(14) 0.6600(15) 0.0739(14) 0.153(6) Uani 1 1 d . U . . .
H13A H 0.0295 0.6894 0.1144 0.184 Uiso 1 1 calc R U . . .
H13B H -0.0288 0.6365 0.0599 0.184 Uiso 1 1 calc R U . . .
C34 C 0.0663(10) 0.6508(11) 0.0337(12) 0.153(6) Uani 1 1 d G U . . .
C35 C 0.1348(12) 0.6933(9) 0.0663(9) 0.117(6) Uani 1 1 d G U . . .
H35 H 0.1445 0.7156 0.1154 0.141 Uiso 1 1 calc R U . . .
C36 C 0.1891(9) 0.7027(8) 0.0263(12) 0.137(7) Uani 1 1 d G U . . .
H36 H 0.2354 0.7315 0.0484 0.165 Uiso 1 1 calc R U . . .
C37 C 0.1748(12) 0.6698(10) -0.0462(12) 0.142(8) Uani 1 1 d G U . . .
H37 H 0.2115 0.6762 -0.0732 0.170 Uiso 1 1 calc R U . . .
C38 C 0.1062(14) 0.6273(9) -0.0788(9) 0.148(8) Uani 1 1 d G U . . .
H38 H 0.0966 0.6050 -0.1278 0.177 Uiso 1 1 calc R U . . .
C39 C 0.0520(10) 0.6179(9) -0.0388(12) 0.133(6) Uani 1 1 d G U . . .
H39 H 0.0056 0.5891 -0.0608 0.159 Uiso 1 1 calc R U . . .
N14 N 0.999(2) 0.022(2) 0.274(2) 0.128(12) Uani 0.47(2) 1 d D U P A 1
H14A H 1.0291 0.0512 0.3095 0.154 Uiso 0.47(2) 1 calc R U P A 1
H14B H 1.0140 -0.0243 0.2679 0.154 Uiso 0.47(2) 1 calc R U P A 1
C40 C 0.9208(17) 0.0511(16) 0.2213(18) 0.107(8) Uani 0.47(2) 1 d DG U P A 1
C41 C 0.8968(19) 0.1249(16) 0.230(2) 0.108(8) Uani 0.47(2) 1 d DG U P A 1
H41 H 0.9311 0.1577 0.2667 0.129 Uiso 0.47(2) 1 calc R U P A 1
C42 C 0.822(2) 0.1502(17) 0.186(2) 0.107(9) Uani 0.47(2) 1 d G U P A 1
H42 H 0.8060 0.2001 0.1919 0.129 Uiso 0.47(2) 1 calc R U P A 1
C43 C 0.7716(18) 0.102(2) 0.132(2) 0.114(8) Uani 0.47(2) 1 d G U P A 1
H43 H 0.7211 0.1188 0.1019 0.137 Uiso 0.47(2) 1 calc R U P A 1
C44 C 0.796(2) 0.028(2) 0.123(2) 0.114(9) Uani 0.47(2) 1 d G U P A 1
H44 H 0.7613 -0.0049 0.0867 0.137 Uiso 0.47(2) 1 calc R U P A 1
C45 C 0.870(2) 0.0026(16) 0.168(2) 0.106(8) Uani 0.47(2) 1 d DG U P A 1
H45 H 0.8864 -0.0473 0.1615 0.127 Uiso 0.47(2) 1 calc R U P A 1
N14A N 0.925(2) -0.0364(19) 0.199(2) 0.140(12) Uani 0.53(2) 1 d D U P A 2
H14C H 0.9712 -0.0289 0.2330 0.169 Uiso 0.53(2) 1 calc R U P A 2
H14D H 0.9122 -0.0809 0.1781 0.169 Uiso 0.53(2) 1 calc R U P A 2
C40A C 0.8655(17) 0.0276(14) 0.1784(18) 0.103(7) Uani 0.53(2) 1 d DG U P A 2
C41A C 0.8854(16) 0.0987(16) 0.2125(17) 0.100(7) Uani 0.53(2) 1 d DG U P A 2
H41A H 0.9336 0.1054 0.2526 0.120 Uiso 0.53(2) 1 calc R U P A 2
C42A C 0.834(2) 0.1599(14) 0.187(2) 0.110(8) Uani 0.53(2) 1 d G U P A 2
H42A H 0.8475 0.2080 0.2105 0.132 Uiso 0.53(2) 1 calc R U P A 2
C43A C 0.7628(18) 0.1500(16) 0.1281(19) 0.110(8) Uani 0.53(2) 1 d G U P A 2
H43A H 0.7280 0.1914 0.1111 0.132 Uiso 0.53(2) 1 calc R U P A 2
C44A C 0.7429(15) 0.0788(19) 0.0940(16) 0.111(8) Uani 0.53(2) 1 d G U P A 2
H44A H 0.6947 0.0721 0.0539 0.133 Uiso 0.53(2) 1 calc R U P A 2
C45A C 0.7942(18) 0.0176(15) 0.1191(19) 0.109(8) Uani 0.53(2) 1 d DG U P A 2
H45A H 0.7808 -0.0305 0.0960 0.131 Uiso 0.53(2) 1 calc R U P A 2
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'
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'
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
N8 W1 N6 79.8(3) . .
N8 W1 N10 80.0(3) . .
N6 W1 N10 80.1(3) . .
N8 W1 S3 87.1(2) . .
N6 W1 S3 161.2(2) . .
N10 W1 S3 84.4(2) . .
N8 W1 S1 85.3(2) . .
N6 W1 S1 88.0(2) . .
N10 W1 S1 162.4(2) . .
S3 W1 S1 104.44(10) . .
N8 W1 S2 162.5(2) . .
N6 W1 S2 85.7(2) . .
N10 W1 S2 87.9(2) . .
S3 W1 S2 104.33(10) . .
S1 W1 S2 104.20(10) . .
N8 W1 Cu3 91.9(2) . .
N6 W1 Cu3 140.5(2) . .
N10 W1 Cu3 136.8(2) . .
S3 W1 Cu3 52.69(8) . .
S1 W1 Cu3 52.65(8) . .
S2 W1 Cu3 105.56(8) . .
N8 W1 Cu2 139.5(2) . .
N6 W1 Cu2 137.8(2) . .
N10 W1 Cu2 91.2(2) . .
S3 W1 Cu2 52.52(7) . .
S1 W1 Cu2 106.30(8) . .
S2 W1 Cu2 52.57(8) . .
Cu3 W1 Cu2 67.92(5) . .
N8 W1 Cu1 137.4(2) . .
N6 W1 Cu1 92.9(2) . .
N10 W1 Cu1 140.4(2) . .
S3 W1 Cu1 105.88(8) . .
S1 W1 Cu1 52.42(8) . .
S2 W1 Cu1 52.64(8) . .
Cu3 W1 Cu1 67.49(5) . .
Cu2 W1 Cu1 68.21(5) . .
C1 Cu1 S1 121.5(3) . .
C1 Cu1 S2 124.1(3) . .
S1 Cu1 S2 109.83(11) . .
C1 Cu1 O1 92.4(4) . .
S1 Cu1 O1 99.2(2) . .
S2 Cu1 O1 100.2(2) . .
C1 Cu1 W1 169.3(3) . .
S1 Cu1 W1 55.34(8) . .
S2 Cu1 W1 55.44(8) . .
O1 Cu1 W1 98.3(2) . .
C1 Cu1 Cu3 131.2(4) . .
S1 Cu1 Cu3 48.31(8) . .
S2 Cu1 Cu3 98.61(9) . .
O1 Cu1 Cu3 54.4(2) . .
W1 Cu1 Cu3 56.11(4) . .
C1 Cu1 Cu2 133.3(3) . .
S1 Cu1 Cu2 98.57(9) . .
S2 Cu1 Cu2 47.79(8) . .
O1 Cu1 Cu2 55.7(2) . .
W1 Cu1 Cu2 55.80(4) . .
Cu3 Cu1 Cu2 59.97(5) . .
C2 Cu2 S3 122.1(4) . .
C2 Cu2 S2 125.2(4) . .
S3 Cu2 S2 110.18(11) . .
C2 Cu2 W1 173.5(4) . .
S3 Cu2 W1 55.43(8) . .
S2 Cu2 W1 55.59(7) . .
C2 Cu2 Cu3 127.9(4) . .
S3 Cu2 Cu3 48.11(9) . .
S2 Cu2 Cu3 98.37(9) . .
W1 Cu2 Cu3 55.99(4) . .
C2 Cu2 Cu1 130.0(4) . .
S3 Cu2 Cu1 98.37(9) . .
S2 Cu2 Cu1 47.97(8) . .
W1 Cu2 Cu1 55.99(4) . .
Cu3 Cu2 Cu1 59.52(5) . .
C3 Cu3 S1 124.2(4) 2 .
C3 Cu3 S3 120.8(4) 2 .
S1 Cu3 S3 109.91(11) . .
C3 Cu3 W1 168.3(4) 2 .
S1 Cu3 W1 55.46(8) . .
S3 Cu3 W1 55.44(8) . .
C3 Cu3 Cu1 133.7(4) 2 .
S1 Cu3 Cu1 48.20(8) . .
S3 Cu3 Cu1 99.11(9) . .
W1 Cu3 Cu1 56.40(4) . .
C3 Cu3 Cu2 131.5(4) 2 .
S1 Cu3 Cu2 98.95(9) . .
S3 Cu3 Cu2 47.97(8) . .
W1 Cu3 Cu2 56.09(4) . .
Cu1 Cu3 Cu2 60.51(5) . .
N3 Cu4 N1 131.6(5) . .
N3 Cu4 N2 116.4(5) . 3
N1 Cu4 N2 111.2(5) . 3
Cu1 S1 Cu3 83.49(11) . .
Cu1 S1 W1 72.24(9) . .
Cu3 S1 W1 71.89(9) . .
Cu2 S2 Cu1 84.25(11) . .
Cu2 S2 W1 71.84(9) . .
Cu1 S2 W1 71.92(9) . .
Cu2 S3 Cu3 83.92(11) . .
Cu2 S3 W1 72.05(9) . .
Cu3 S3 W1 71.87(9) . .
C6 O1 Cu1 127.3(8) . .
C1 N1 Cu4 170.5(10) . .
C2 N2 Cu4 177.1(13) . 3
C3 N3 Cu4 172.0(12) . .
C6 N4 C5 123.2(12) . .
C6 N4 C4 121.5(11) . .
C5 N4 C4 115.3(11) . .
C8 N5 N6 111.6(9) . .
C8 N5 B1 126.9(10) . .
N6 N5 B1 121.0(9) . .
N5 N6 C10 106.1(8) . .
N5 N6 W1 120.5(6) . .
C10 N6 W1 132.8(7) . .
N8 N7 C13 110.2(9) . .
N8 N7 B1 122.0(9) . .
C13 N7 B1 127.3(10) . .
N7 N8 C15 105.7(8) . .
N7 N8 W1 120.6(7) . .
C15 N8 W1 133.1(7) . .
C18 N9 N10 112.5(10) . .
C18 N9 B1 127.5(10) . .
N10 N9 B1 119.9(9) . .
C20 N10 N9 105.4(8) . .
C20 N10 W1 133.3(8) . .
N9 N10 W1 120.8(7) . .
N1 C1 Cu1 172.1(11) . .
N2 C2 Cu2 177.4(13) . .
N3 C3 Cu3 174.9(12) . 2_545
N4 C4 H4A 109.5 . .
N4 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N4 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N4 C5 H5A 109.5 . .
N4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O1 C6 N4 125.9(12) . .
O1 C6 H6 117.0 . .
N4 C6 H6 117.0 . .
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 . .
N5 C8 C9 106.2(10) . .
N5 C8 C7 124.4(12) . .
C9 C8 C7 129.3(11) . .
C10 C9 C8 106.6(11) . .
C10 C9 H9 126.7 . .
C8 C9 H9 126.7 . .
N6 C10 C9 109.4(10) . .
N6 C10 C11 126.0(10) . .
C9 C10 C11 124.5(11) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N7 106.9(10) . .
C14 C13 C12 130.6(12) . .
N7 C13 C12 122.3(12) . .
C13 C14 C15 109.1(12) . .
C13 C14 H14 125.4 . .
C15 C14 H14 125.4 . .
N8 C15 C14 107.9(11) . .
N8 C15 C16 126.5(10) . .
C14 C15 C16 125.5(12) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N9 C18 C19 105.6(10) . .
N9 C18 C17 125.3(12) . .
C19 C18 C17 129.1(11) . .
C20 C19 C18 107.8(10) . .
C20 C19 H19 126.1 . .
C18 C19 H19 126.1 . .
N10 C20 C19 108.8(10) . .
N10 C20 C21 127.2(11) . .
C19 C20 C21 124.0(10) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N7 B1 N5 108.9(10) . .
N7 B1 N9 109.4(10) . .
N5 B1 N9 106.6(10) . .
N7 B1 H1 107(7) . .
N5 B1 H1 118(7) . .
N9 B1 H1 107(7) . .
C22 N11 H11D 120.0 . .
C22 N11 H11E 120.0 . .
H11D N11 H11E 120.0 . .
C23 C22 C27 118.3(14) . .
C23 C22 N11 120.5(15) . .
C27 C22 N11 121.1(14) . .
C24 C23 C22 120.0(16) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 122.8(15) . .
C23 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C26 C25 C24 116.8(16) . .
C26 C25 H25 121.6 . .
C24 C25 H25 121.6 . .
C27 C26 C25 120.9(15) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C22 121.1(14) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
C28 N12 H12D 120.0 . .
C28 N12 H12E 120.0 . .
H12D N12 H12E 120.0 . .
N12 C28 C29 120.3(4) . .
N12 C28 C33 119.6(4) . .
C29 C28 C33 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
C34 N13 H13A 120.0 . .
C34 N13 H13B 120.0 . .
H13A N13 H13B 120.0 . .
N13 C34 C35 110(2) . .
N13 C34 C39 129(2) . .
C35 C34 C39 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
C40 N14 H14A 120.0 . .
C40 N14 H14B 120.0 . .
H14A N14 H14B 120.0 . .
C41 C40 C45 120.0 . .
C41 C40 N14 119.9(4) . .
C45 C40 N14 119.9(4) . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 H45 120.0 . .
C40 C45 H45 120.0 . .
C40A N14A H14C 120.0 . .
C40A N14A H14D 120.0 . .
H14C N14A H14D 120.0 . .
C41A C40A C45A 120.0 . .
C41A C40A N14A 120.0(4) . .
C45A C40A N14A 119.7(4) . .
C40A C41A C42A 120.0 . .
C40A C41A H41A 120.0 . .
C42A C41A H41A 120.0 . .
C43A C42A C41A 120.0 . .
C43A C42A H42A 120.0 . .
C41A C42A H42A 120.0 . .
C42A C43A C44A 120.0 . .
C42A C43A H43A 120.0 . .
C44A C43A H43A 120.0 . .
C45A C44A C43A 120.0 . .
C45A C44A H44A 120.0 . .
C43A C44A H44A 120.0 . .
C44A C45A C40A 120.0 . .
C44A C45A H45A 120.0 . .
C40A C45A H45A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N8 2.273(9) .
W1 N6 2.276(8) .
W1 N10 2.297(9) .
W1 S3 2.306(3) .
W1 S1 2.306(3) .
W1 S2 2.313(3) .
W1 Cu3 2.6607(15) .
W1 Cu2 2.6637(16) .
W1 Cu1 2.6698(15) .
Cu1 C1 1.904(11) .
Cu1 S1 2.222(3) .
Cu1 S2 2.232(3) .
Cu1 O1 2.391(9) .
Cu1 Cu3 2.961(2) .
Cu1 Cu2 2.990(2) .
Cu2 C2 1.892(11) .
Cu2 S3 2.222(3) .
Cu2 S2 2.226(3) .
Cu2 Cu3 2.974(2) .
Cu3 C3 1.914(10) 2
Cu3 S1 2.225(3) .
Cu3 S3 2.227(3) .
Cu4 N3 1.917(12) .
Cu4 N1 1.925(12) .
Cu4 N2 1.983(13) 3
O1 C6 1.242(15) .
N1 C1 1.127(14) .
N2 C2 1.132(15) .
N2 Cu4 1.983(13) 3
N3 C3 1.109(14) .
N4 C6 1.293(16) .
N4 C5 1.462(16) .
N4 C4 1.468(18) .
N5 C8 1.356(14) .
N5 N6 1.363(12) .
N5 B1 1.552(17) .
N6 C10 1.370(14) .
N7 N8 1.367(12) .
N7 C13 1.381(14) .
N7 B1 1.484(17) .
N8 C15 1.385(15) .
N9 C18 1.330(14) .
N9 N10 1.374(13) .
N9 B1 1.563(17) .
N10 C20 1.362(14) .
C3 Cu3 1.914(10) 2_545
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6 0.9400 .
C7 C8 1.488(16) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 C9 1.408(17) .
C9 C10 1.389(17) .
C9 H9 0.9400 .
C10 C11 1.459(17) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 C13 1.495(17) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 C14 1.335(18) .
C14 C15 1.390(16) .
C14 H14 0.9400 .
C15 C16 1.490(18) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C17 C18 1.454(18) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 C19 1.398(18) .
C19 C20 1.383(16) .
C19 H19 0.9400 .
C20 C21 1.502(17) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
B1 H1 1.15(2) .
N11 C22 1.40(2) .
N11 H11D 0.8700 .
N11 H11E 0.8700 .
C22 C23 1.38(2) .
C22 C27 1.388(19) .
C23 C24 1.34(2) .
C23 H23 0.9400 .
C24 C25 1.39(2) .
C24 H24 0.9400 .
C25 C26 1.37(2) .
C25 H25 0.9400 .
C26 C27 1.36(2) .
C26 H26 0.9400 .
C27 H27 0.9400 .
N12 C28 1.34(3) .
N12 H12D 0.8700 .
N12 H12E 0.8700 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9400 .
C30 C31 1.3900 .
C30 H30 0.9400 .
C31 C32 1.3900 .
C31 H31 0.9400 .
C32 C33 1.3900 .
C32 H32 0.9400 .
C33 H33 0.9400 .
N13 C34 1.32(2) .
N13 H13A 0.8700 .
N13 H13B 0.8700 .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9400 .
C36 C37 1.3900 .
C36 H36 0.9400 .
C37 C38 1.3900 .
C37 H37 0.9400 .
C38 C39 1.3900 .
C38 H38 0.9400 .
C39 H39 0.9400 .
N14 C40 1.50(3) .
N14 H14A 0.8700 .
N14 H14B 0.8700 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C41 H41 0.9400 .
C42 C43 1.3900 .
C42 H42 0.9400 .
C43 C44 1.3900 .
C43 H43 0.9400 .
C44 C45 1.3900 .
C44 H44 0.9400 .
C45 H45 0.9400 .
N14A C40A 1.50(3) .
N14A H14C 0.8700 .
N14A H14D 0.8700 .
C40A C41A 1.3900 .
C40A C45A 1.3900 .
C41A C42A 1.3900 .
C41A H41A 0.9400 .
C42A C43A 1.3900 .
C42A H42A 0.9400 .
C43A C44A 1.3900 .
C43A H43A 0.9400 .
C44A C45A 1.3900 .
C44A H44A 0.9400 .
C45A H45A 0.9400 .
