#------------------------------------------------------------------------------
#$Date: 2016-03-25 07:46:33 +0100 (vie 25 de mar de 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001165.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_7001165
loop_
_publ_author_name
'Wei, Zhen-Hong'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
'Zhang, Yong'
'Sun, Zhen-Rong'
_publ_section_title
;
 Stepwise addition of CuNCS onto [Et4N][Tp*WS3]: Design, syntheses,
 structures and third-order nonlinear optical properties
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3425
_journal_page_last               3433
_journal_paper_doi               10.1039/b822858b
_journal_year                    2009
_chemical_formula_moiety
'2(C18 H22 B Br Cu3 N9 S6 W), 4(C8 H20 N), 2(C6 H7 N), C6 H7 N'
_chemical_formula_sum            'C86 H145 B2 Br2 Cu6 N25 S12 W2'
_chemical_formula_weight         2844.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.168(3)
_cell_length_b                   37.745(8)
_cell_length_c                   13.478(3)
_cell_measurement_reflns_used    17378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0585
_cell_volume                     6228(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Shelxl-97 (Sheldrick, 1997)'
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45897
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+24.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                10090
_reflns_number_total             11193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822858b.txt
_cod_data_source_block           '[Et4N]2[Tp*WS3(CuNCS)3Br].2aniline'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7001165
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.47025(3) 0.104727(9) 0.18179(3) 0.03464(15) Uani 1 1 d . . .
Cu1 Cu 0.60992(10) 0.11822(4) 0.37978(9) 0.0527(3) Uani 1 1 d . . .
Cu2 Cu 0.46204(10) 0.17100(3) 0.24980(10) 0.0502(3) Uani 1 1 d . . .
Cu3 Cu 0.64137(9) 0.14530(3) 0.19137(10) 0.0459(3) Uani 1 1 d . . .
S1 S 0.4274(2) 0.12175(7) 0.32559(19) 0.0470(6) Uani 1 1 d . . .
S2 S 0.46577(18) 0.15605(6) 0.08965(18) 0.0403(5) Uani 1 1 d . . .
S3 S 0.65212(18) 0.08986(7) 0.25331(18) 0.0419(5) Uani 1 1 d . . .
S4 S 0.3106(4) 0.27801(12) 0.3002(4) 0.0996(14) Uani 1 1 d . . .
S5 S 0.857(4) 0.1082(11) 0.727(3) 0.136(9) Uani 0.57(12) 1 d P A 1
S5A S 0.830(5) 0.1127(5) 0.740(2) 0.116(12) Uani 0.43(12) 1 d P A 2
S6 S 0.9139(3) 0.19424(15) 0.0899(4) 0.1058(15) Uani 1 1 d . . .
C1 C 0.0499(11) 0.0505(4) -0.0809(14) 0.102(6) Uani 1 1 d . . .
H1A H 0.0829 0.0382 -0.1236 0.153 Uiso 1 1 calc R . .
H1B H -0.0170 0.0613 -0.1265 0.153 Uiso 1 1 calc R . .
H1C H 0.0348 0.0341 -0.0337 0.153 Uiso 1 1 calc R . .
C2 C 0.1259(9) 0.0783(4) -0.0173(11) 0.067(3) Uani 1 1 d . . .
C3 C 0.1032(10) 0.1122(4) -0.0018(11) 0.073(4) Uani 1 1 d . . .
H3 H 0.0356 0.1234 -0.0293 0.087 Uiso 1 1 calc R . .
C4 C 0.2030(8) 0.1273(3) 0.0647(8) 0.050(2) Uani 1 1 d . . .
C5 C 0.2137(9) 0.1647(3) 0.1022(12) 0.073(4) Uani 1 1 d . . .
H5A H 0.2502 0.1653 0.1783 0.109 Uiso 1 1 calc R . .
H5B H 0.1424 0.1751 0.0829 0.109 Uiso 1 1 calc R . .
H5C H 0.2554 0.1779 0.0694 0.109 Uiso 1 1 calc R . .
C6 C 0.2545(11) -0.0292(3) 0.1456(12) 0.077(4) Uani 1 1 d . . .
H6A H 0.1846 -0.0178 0.1160 0.115 Uiso 1 1 calc R . .
H6B H 0.2525 -0.0468 0.1963 0.115 Uiso 1 1 calc R . .
H6C H 0.2714 -0.0403 0.0895 0.115 Uiso 1 1 calc R . .
C7 C 0.3399(9) -0.0024(3) 0.2003(9) 0.056(3) Uani 1 1 d . . .
C8 C 0.4159(9) -0.0030(3) 0.3017(9) 0.055(3) Uani 1 1 d . . .
H8 H 0.4256 -0.0210 0.3516 0.066 Uiso 1 1 calc R . .
C9 C 0.4766(9) 0.0284(3) 0.3170(8) 0.051(2) Uani 1 1 d . . .
C10 C 0.5698(12) 0.0381(4) 0.4163(9) 0.077(4) Uani 1 1 d . . .
H10A H 0.6329 0.0432 0.3992 0.116 Uiso 1 1 calc R . .
H10B H 0.5857 0.0188 0.4659 0.116 Uiso 1 1 calc R . .
H10C H 0.5508 0.0587 0.4477 0.116 Uiso 1 1 calc R . .
C11 C 0.3412(10) 0.0015(3) -0.1503(9) 0.067(3) Uani 1 1 d . . .
H11A H 0.3556 -0.0193 -0.1063 0.101 Uiso 1 1 calc R . .
H11B H 0.3621 -0.0027 -0.2104 0.101 Uiso 1 1 calc R . .
H11C H 0.2647 0.0070 -0.1750 0.101 Uiso 1 1 calc R . .
C12 C 0.4046(9) 0.0315(3) -0.0876(8) 0.051(2) Uani 1 1 d . . .
C13 C 0.4884(10) 0.0495(3) -0.1033(7) 0.053(3) Uani 1 1 d . . .
H13 H 0.5160 0.0449 -0.1564 0.064 Uiso 1 1 calc R . .
C14 C 0.5245(8) 0.0756(3) -0.0259(7) 0.045(2) Uani 1 1 d . . .
C15 C 0.6127(10) 0.1014(3) -0.0173(9) 0.057(3) Uani 1 1 d . . .
H15A H 0.5879 0.1249 -0.0116 0.086 Uiso 1 1 calc R . .
H15B H 0.6313 0.0997 -0.0796 0.086 Uiso 1 1 calc R . .
H15C H 0.6758 0.0961 0.0450 0.086 Uiso 1 1 calc R . .
C16 C 0.3642(8) 0.2406(3) 0.2819(8) 0.053(3) Uani 1 1 d . . .
C17 C 0.7580(12) 0.1104(3) 0.6100(10) 0.072(4) Uani 1 1 d . . .
C18 C 0.8204(8) 0.1755(3) 0.1250(8) 0.050(2) Uani 1 1 d . . .
C19 C 0.4353(10) 0.3092(4) 0.0490(10) 0.079(4) Uani 1 1 d . . .
H19A H 0.4110 0.2880 0.0076 0.118 Uiso 1 1 calc R . .
H19B H 0.4016 0.3294 0.0065 0.118 Uiso 1 1 calc R . .
H19C H 0.4154 0.3082 0.1107 0.118 Uiso 1 1 calc R . .
C20 C 0.5576(9) 0.3121(3) 0.0841(8) 0.055(3) Uani 1 1 d . . .
H20A H 0.5796 0.3355 0.1144 0.066 Uiso 1 1 calc R . .
H20B H 0.5772 0.3102 0.0216 0.066 Uiso 1 1 calc R . .
C21 C 0.6435(14) 0.3237(4) 0.3266(12) 0.089(4) Uani 1 1 d . . .
H21A H 0.7219 0.3238 0.3566 0.133 Uiso 1 1 calc R . .
H21B H 0.6156 0.3265 0.3826 0.133 Uiso 1 1 calc R . .
H21C H 0.6182 0.3428 0.2766 0.133 Uiso 1 1 calc R . .
C22 C 0.6042(11) 0.2893(3) 0.2705(9) 0.066(3) Uani 1 1 d . . .
H22A H 0.5267 0.2871 0.2562 0.079 Uiso 1 1 calc R . .
H22B H 0.6410 0.2701 0.3182 0.079 Uiso 1 1 calc R . .
C23 C 0.8205(10) 0.2676(4) 0.2651(11) 0.077(4) Uani 1 1 d . . .
H23A H 0.8153 0.2721 0.3332 0.116 Uiso 1 1 calc R . .
H23B H 0.8935 0.2726 0.2693 0.116 Uiso 1 1 calc R . .
H23C H 0.8034 0.2433 0.2460 0.116 Uiso 1 1 calc R . .
C24 C 0.7409(8) 0.2912(3) 0.1815(9) 0.056(3) Uani 1 1 d . . .
H24A H 0.7583 0.3158 0.2021 0.067 Uiso 1 1 calc R . .
H24B H 0.7502 0.2876 0.1141 0.067 Uiso 1 1 calc R . .
C25 C 0.5994(12) 0.2376(3) 0.0212(9) 0.069(3) Uani 1 1 d . . .
H25A H 0.5641 0.2552 -0.0314 0.103 Uiso 1 1 calc R . .
H25B H 0.5656 0.2150 -0.0023 0.103 Uiso 1 1 calc R . .
H25C H 0.6754 0.2363 0.0312 0.103 Uiso 1 1 calc R . .
C26 C 0.5884(10) 0.2475(3) 0.1272(8) 0.058(3) Uani 1 1 d . . .
H26A H 0.5128 0.2442 0.1195 0.070 Uiso 1 1 calc R . .
H26B H 0.6321 0.2311 0.1816 0.070 Uiso 1 1 calc R . .
C27 C 0.9788(17) 0.1906(7) 0.6184(18) 0.141(8) Uani 1 1 d . . .
H27A H 0.9695 0.2148 0.5951 0.212 Uiso 1 1 calc R . .
H27B H 0.9953 0.1897 0.6939 0.212 Uiso 1 1 calc R . .
H27C H 0.9127 0.1777 0.5819 0.212 Uiso 1 1 calc R . .
C28 C 1.0724(12) 0.1741(5) 0.5934(12) 0.088(4) Uani 1 1 d . . .
H28A H 1.1384 0.1876 0.6293 0.105 Uiso 1 1 calc R . .
H28B H 1.0847 0.1502 0.6220 0.105 Uiso 1 1 calc R . .
C29 C 1.113(2) 0.2357(7) 0.476(2) 0.180(11) Uani 1 1 d . . .
H29A H 1.1196 0.2404 0.5478 0.270 Uiso 1 1 calc R . .
H29B H 1.0928 0.2571 0.4345 0.270 Uiso 1 1 calc R . .
H29C H 1.1821 0.2275 0.4754 0.270 Uiso 1 1 calc R . .
C30 C 1.0242(17) 0.2068(7) 0.4260(16) 0.135(8) Uani 1 1 d . . .
H30A H 0.9561 0.2147 0.4309 0.162 Uiso 1 1 calc R . .
H30B H 1.0124 0.2043 0.3510 0.162 Uiso 1 1 calc R . .
C31 C 0.9591(16) 0.1153(7) 0.462(2) 0.157(11) Uani 1 1 d . . .
H31A H 1.0290 0.1054 0.4708 0.235 Uiso 1 1 calc R . .
H31B H 0.9023 0.1007 0.4142 0.235 Uiso 1 1 calc R . .
H31C H 0.9514 0.1163 0.5301 0.235 Uiso 1 1 calc R . .
C32 C 0.9514(13) 0.1492(7) 0.4203(15) 0.116(7) Uani 1 1 d . . .
H32A H 0.8874 0.1607 0.4250 0.139 Uiso 1 1 calc R . .
H32B H 0.9409 0.1475 0.3454 0.139 Uiso 1 1 calc R . .
C33 C 1.1539(17) 0.1541(8) 0.3586(16) 0.170(12) Uani 1 1 d . . .
H33A H 1.0852 0.1446 0.3121 0.255 Uiso 1 1 calc R . .
H33B H 1.2118 0.1384 0.3597 0.255 Uiso 1 1 calc R . .
H33C H 1.1650 0.1769 0.3332 0.255 Uiso 1 1 calc R . .
C34 C 1.1534(10) 0.1576(5) 0.4703(12) 0.092(5) Uani 1 1 d . . .
H34A H 1.1653 0.1343 0.5032 0.110 Uiso 1 1 calc R . .
H34B H 1.2144 0.1724 0.5117 0.110 Uiso 1 1 calc R . .
C35 C 0.279(2) 0.1081(6) -0.2542(17) 0.112(7) Uani 1 1 d . . .
C36 C 0.213(2) 0.0810(7) -0.306(2) 0.133(8) Uani 1 1 d . . .
H36 H 0.1537 0.0740 -0.2888 0.160 Uiso 1 1 calc R . .
C37 C 0.239(2) 0.0642(7) -0.384(3) 0.152(11) Uani 1 1 d . . .
H37 H 0.1950 0.0452 -0.4186 0.183 Uiso 1 1 calc R . .
C38 C 0.328(3) 0.0739(8) -0.417(3) 0.169(11) Uani 1 1 d . . .
H38 H 0.3427 0.0621 -0.4703 0.203 Uiso 1 1 calc R . .
C39 C 0.387(2) 0.1013(8) -0.363(3) 0.148(10) Uani 1 1 d . . .
H39 H 0.4454 0.1090 -0.3807 0.177 Uiso 1 1 calc R . .
C40 C 0.367(2) 0.1192(7) -0.282(2) 0.135(9) Uani 1 1 d . . .
H40 H 0.4104 0.1381 -0.2464 0.162 Uiso 1 1 calc R . .
C41 C 0.017(2) 0.0605(6) 0.2260(19) 0.124(12) Uiso 0.50 1 d PGU . .
C42 C 0.1201(17) 0.0452(7) 0.259(2) 0.115(11) Uiso 0.50 1 d PGU . .
H42 H 0.1733 0.0548 0.2367 0.138 Uiso 0.50 1 calc PR . .
C43 C 0.1437(14) 0.0156(6) 0.3248(19) 0.096(9) Uiso 0.50 1 d PGU . .
H43 H 0.2127 0.0054 0.3468 0.115 Uiso 0.50 1 calc PR . .
C44 C 0.0642(18) 0.0013(5) 0.3580(17) 0.113(10) Uiso 0.50 1 d PGU . .
H44 H 0.0800 -0.0185 0.4021 0.135 Uiso 0.50 1 calc PR . .
C45 C -0.0390(16) 0.0166(6) 0.3251(17) 0.103(10) Uiso 0.50 1 d PGU . .
H45 H -0.0922 0.0071 0.3473 0.123 Uiso 0.50 1 calc PR . .
C46 C -0.0626(14) 0.0462(6) 0.2591(18) 0.087(8) Uiso 0.50 1 d PGU . .
H46 H -0.1316 0.0565 0.2372 0.105 Uiso 0.50 1 calc PR . .
N13 N -0.050(4) 0.0766(16) 0.189(4) 0.22(2) Uiso 0.50 1 d PU . .
H13A H -0.0460 0.0932 0.1466 0.266 Uiso 0.50 1 calc PR . .
H13B H -0.1093 0.0735 0.2004 0.266 Uiso 0.50 1 calc PR . .
N1 N 0.2348(6) 0.0727(2) 0.0333(7) 0.050(2) Uani 1 1 d . . .
N2 N 0.2831(7) 0.1029(2) 0.0870(7) 0.048(2) Uani 1 1 d . . .
N3 N 0.3547(6) 0.0281(2) 0.1562(7) 0.0464(19) Uani 1 1 d . . .
N4 N 0.4376(6) 0.0479(2) 0.2255(6) 0.0454(19) Uani 1 1 d . . .
N5 N 0.3890(6) 0.0471(2) -0.0052(6) 0.0439(18) Uani 1 1 d . . .
N6 N 0.4618(6) 0.07416(19) 0.0348(5) 0.0366(16) Uani 1 1 d . . .
N7 N 0.4039(7) 0.2148(3) 0.2698(7) 0.056(2) Uani 1 1 d . . .
N8 N 0.6985(8) 0.1125(3) 0.5259(7) 0.062(2) Uani 1 1 d . A .
N9 N 0.7562(7) 0.1639(2) 0.1525(7) 0.051(2) Uani 1 1 d . . .
N10 N 0.6220(7) 0.2844(2) 0.1657(6) 0.0468(19) Uani 1 1 d . . .
N11 N 1.0520(8) 0.1727(4) 0.4769(8) 0.079(3) Uani 1 1 d . . .
N12 N 0.2523(19) 0.1241(7) -0.1836(16) 0.174(9) Uani 1 1 d . . .
H12A H 0.1955 0.1175 -0.1715 0.209 Uiso 1 1 calc R . .
H12B H 0.2911 0.1416 -0.1484 0.209 Uiso 1 1 calc R . .
Br1 Br 0.67922(8) 0.18748(3) 0.36777(7) 0.0461(3) Uani 1 1 d . . .
B1 B 0.2994(10) 0.0394(3) 0.0400(10) 0.051(3) Uani 1 1 d . . .
H1 H 0.2512 0.0204 -0.0012 0.061 Uiso 1 1 calc 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'
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'
Cu Cu 0.3201 1.2651 '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'
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
_geom_angle_publ_flag
N6 W1 S2 88.47(19) . . ?
N6 W1 S3 87.14(19) . . ?
S2 W1 S3 104.40(9) . . ?
N6 W1 N4 78.2(3) . . ?
S2 W1 N4 162.8(2) . . ?
S3 W1 N4 86.0(2) . . ?
N6 W1 S1 158.9(2) . . ?
S2 W1 S1 104.79(9) . . ?
S3 W1 S1 104.83(9) . . ?
N4 W1 S1 85.3(2) . . ?
N6 W1 N2 78.6(3) . . ?
S2 W1 N2 85.2(2) . . ?
S3 W1 N2 162.7(2) . . ?
N4 W1 N2 81.5(3) . . ?
S1 W1 N2 86.1(2) . . ?
N6 W1 Cu1 140.00(18) . . ?
S2 W1 Cu1 104.53(7) . . ?
S3 W1 Cu1 53.16(7) . . ?
N4 W1 Cu1 92.7(2) . . ?
S1 W1 Cu1 52.98(7) . . ?
N2 W1 Cu1 139.1(2) . . ?
N6 W1 Cu2 141.37(19) . . ?
S2 W1 Cu2 53.11(7) . . ?
S3 W1 Cu2 104.58(7) . . ?
N4 W1 Cu2 138.2(2) . . ?
S1 W1 Cu2 52.98(7) . . ?
N2 W1 Cu2 92.7(2) . . ?
Cu1 W1 Cu2 65.19(4) . . ?
N6 W1 Cu3 95.89(19) . . ?
S2 W1 Cu3 52.96(6) . . ?
S3 W1 Cu3 52.64(7) . . ?
N4 W1 Cu3 138.56(19) . . ?
S1 W1 Cu3 105.17(8) . . ?
N2 W1 Cu3 138.1(2) . . ?
Cu1 W1 Cu3 65.62(5) . . ?
Cu2 W1 Cu3 65.83(4) . . ?
N8 Cu1 S1 121.3(3) . . ?
N8 Cu1 S3 120.2(3) . . ?
S1 Cu1 S3 108.40(10) . . ?
N8 Cu1 W1 161.6(3) . . ?
S1 Cu1 W1 54.96(7) . . ?
S3 Cu1 W1 54.83(6) . . ?
N8 Cu1 Br1 94.5(3) . . ?
S1 Cu1 Br1 105.03(9) . . ?
S3 Cu1 Br1 102.96(9) . . ?
W1 Cu1 Br1 103.87(5) . . ?
N8 Cu1 Cu2 136.8(3) . . ?
S1 Cu1 Cu2 50.11(8) . . ?
S3 Cu1 Cu2 99.70(8) . . ?
W1 Cu1 Cu2 57.52(4) . . ?
Br1 Cu1 Cu2 58.68(5) . . ?
N8 Cu1 Cu3 135.8(3) . . ?
S1 Cu1 Cu3 100.09(8) . . ?
S3 Cu1 Cu3 49.49(8) . . ?
W1 Cu1 Cu3 57.44(4) . . ?
Br1 Cu1 Cu3 57.67(4) . . ?
Cu2 Cu1 Cu3 60.51(5) . . ?
N7 Cu2 S1 120.0(3) . . ?
N7 Cu2 S2 120.8(3) . . ?
S1 Cu2 S2 107.97(10) . . ?
N7 Cu2 W1 159.8(3) . . ?
S1 Cu2 W1 54.82(7) . . ?
S2 Cu2 W1 54.52(7) . . ?
N7 Cu2 Br1 96.2(3) . . ?
S1 Cu2 Br1 105.25(8) . . ?
S2 Cu2 Br1 102.89(8) . . ?
W1 Cu2 Br1 103.98(5) . . ?
N7 Cu2 Cu1 137.6(3) . . ?
S1 Cu2 Cu1 49.99(7) . . ?
S2 Cu2 Cu1 99.26(8) . . ?
W1 Cu2 Cu1 57.29(4) . . ?
Br1 Cu2 Cu1 59.04(5) . . ?
N7 Cu2 Cu3 138.0(3) . . ?
S1 Cu2 Cu3 99.65(8) . . ?
S2 Cu2 Cu3 49.55(7) . . ?
W1 Cu2 Cu3 57.22(4) . . ?
Br1 Cu2 Cu3 57.64(4) . . ?
Cu1 Cu2 Cu3 60.11(4) . . ?
N9 Cu3 S3 120.0(3) . . ?
N9 Cu3 S2 120.5(3) . . ?
S3 Cu3 S2 107.79(10) . . ?
N9 Cu3 W1 158.7(3) . . ?
S3 Cu3 W1 54.68(7) . . ?
S2 Cu3 W1 54.40(7) . . ?
N9 Cu3 Br1 96.6(3) . . ?
S3 Cu3 Br1 104.63(8) . . ?
S2 Cu3 Br1 103.93(8) . . ?
W1 Cu3 Br1 104.66(5) . . ?
N9 Cu3 Cu1 138.8(3) . . ?
S3 Cu3 Cu1 49.82(7) . . ?
S2 Cu3 Cu1 98.66(8) . . ?
W1 Cu3 Cu1 56.94(4) . . ?
Br1 Cu3 Cu1 59.12(4) . . ?
N9 Cu3 Cu2 139.0(3) . . ?
S3 Cu3 Cu2 99.00(8) . . ?
S2 Cu3 Cu2 49.58(7) . . ?
W1 Cu3 Cu2 56.95(4) . . ?
Br1 Cu3 Cu2 58.73(5) . . ?
Cu1 Cu3 Cu2 59.38(5) . . ?
Cu1 S1 Cu2 79.91(10) . . ?
Cu1 S1 W1 72.06(8) . . ?
Cu2 S1 W1 72.21(8) . . ?
Cu3 S2 Cu2 80.87(9) . . ?
Cu3 S2 W1 72.64(7) . . ?
Cu2 S2 W1 72.37(8) . . ?
Cu3 S3 Cu1 80.69(10) . . ?
Cu3 S3 W1 72.68(8) . . ?
Cu1 S3 W1 72.02(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 N1 108.9(11) . . ?
C3 C2 C1 128.3(11) . . ?
N1 C2 C1 122.7(12) . . ?
C2 C3 C4 105.9(10) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
N2 C4 C3 109.6(10) . . ?
N2 C4 C5 127.1(9) . . ?
C3 C4 C5 123.3(10) . . ?
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(10) . . ?
N3 C7 C6 124.8(11) . . ?
C8 C7 C6 128.5(11) . . ?
C7 C8 C9 107.5(9) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N4 C9 C8 108.6(9) . . ?
N4 C9 C10 126.1(10) . . ?
C8 C9 C10 125.3(10) . . ?
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 106.9(9) . . ?
N5 C12 C11 125.9(10) . . ?
C13 C12 C11 127.3(10) . . ?
C12 C13 C14 107.8(9) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N6 C14 C13 108.0(9) . . ?
N6 C14 C15 127.5(9) . . ?
C13 C14 C15 124.4(10) . . ?
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 . . ?
N7 C16 S4 178.4(11) . . ?
N8 C17 S5 173(3) . . ?
N8 C17 S5A 169(2) . . ?
S5 C17 S5A 17(2) . . ?
N9 C18 S6 176.6(11) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 N10 114.9(10) . . ?
C19 C20 H20A 108.6 . . ?
N10 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
N10 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 N10 115.4(10) . . ?
C21 C22 H22A 108.4 . . ?
N10 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
N10 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 C23 113.6(9) . . ?
N10 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N10 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 C25 115.6(9) . . ?
N10 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
N10 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N11 C28 C27 113.6(13) . . ?
N11 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
N11 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C29 113.7(15) . . ?
N11 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
N11 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 N11 114.1(14) . . ?
C31 C32 H32A 108.7 . . ?
N11 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
N11 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N11 C34 C33 115.3(12) . . ?
N11 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
N11 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
N12 C35 C36 116(3) . . ?
N12 C35 C40 122(3) . . ?
C36 C35 C40 122(3) . . ?
C35 C36 C37 117(3) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
C36 C37 C38 125(3) . . ?
C36 C37 H37 117.5 . . ?
C38 C37 H37 117.5 . . ?
C39 C38 C37 114(3) . . ?
C39 C38 H38 123.0 . . ?
C37 C38 H38 123.0 . . ?
C38 C39 C40 124(3) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C35 C40 C39 119(3) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N13 C41 C42 163(4) . . ?
N13 C41 C46 77(4) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 N13 H13A 120.0 . . ?
C41 N13 H13B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
C2 N1 N2 109.4(9) . . ?
C2 N1 B1 129.1(10) . . ?
N2 N1 B1 121.4(8) . . ?
C4 N2 N1 106.1(8) . . ?
C4 N2 W1 133.4(7) . . ?
N1 N2 W1 120.4(6) . . ?
C7 N3 N4 112.1(8) . . ?
C7 N3 B1 127.1(9) . . ?
N4 N3 B1 120.5(8) . . ?
C9 N4 N3 105.1(8) . . ?
C9 N4 W1 133.6(7) . . ?
N3 N4 W1 120.8(6) . . ?
C12 N5 N6 110.8(8) . . ?
C12 N5 B1 128.2(9) . . ?
N6 N5 B1 120.8(8) . . ?
C14 N6 N5 106.6(7) . . ?
C14 N6 W1 131.4(6) . . ?
N5 N6 W1 121.8(5) . . ?
C16 N7 Cu2 176.7(10) . . ?
C17 N8 Cu1 173.8(12) . . ?
C18 N9 Cu3 176.7(9) . . ?
C26 N10 C24 111.3(9) . . ?
C26 N10 C22 107.8(8) . . ?
C24 N10 C22 110.6(8) . . ?
C26 N10 C20 111.9(8) . . ?
C24 N10 C20 104.8(8) . . ?
C22 N10 C20 110.5(8) . . ?
C30 N11 C34 113.0(14) . . ?
C30 N11 C28 112.6(14) . . ?
C34 N11 C28 105.1(10) . . ?
C30 N11 C32 104.8(14) . . ?
C34 N11 C32 112.3(13) . . ?
C28 N11 C32 109.2(12) . . ?
C35 N12 H12A 120.0 . . ?
C35 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
Cu3 Br1 Cu2 63.63(5) . . ?
Cu3 Br1 Cu1 63.21(4) . . ?
Cu2 Br1 Cu1 62.29(4) . . ?
N1 B1 N3 110.0(9) . . ?
N1 B1 N5 108.4(9) . . ?
N3 B1 N5 108.3(8) . . ?
N1 B1 H1 110.1 . . ?
N3 B1 H1 110.1 . . ?
N5 B1 H1 110.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N6 2.260(7) . ?
W1 S2 2.290(2) . ?
W1 S3 2.297(2) . ?
W1 N4 2.306(8) . ?
W1 S1 2.300(2) . ?
W1 N2 2.322(8) . ?
W1 Cu1 2.6732(15) . ?
W1 Cu2 2.6800(14) . ?
W1 Cu3 2.6881(13) . ?
Cu1 N8 1.896(9) . ?
Cu1 S1 2.243(3) . ?
Cu1 S3 2.249(3) . ?
Cu1 Br1 2.7932(19) . ?
Cu1 Cu2 2.884(2) . ?
Cu1 Cu3 2.9051(18) . ?
Cu2 N7 1.883(9) . ?
Cu2 S1 2.247(3) . ?
Cu2 S2 2.249(3) . ?
Cu2 Br1 2.7825(18) . ?
Cu2 Cu3 2.9168(18) . ?
Cu3 N9 1.908(8) . ?
Cu3 S3 2.238(3) . ?
Cu3 S2 2.248(3) . ?
Cu3 Br1 2.7498(16) . ?
S4 C16 1.637(12) . ?
S5 C17 1.64(3) . ?
S5A C17 1.66(3) . ?
S6 C18 1.635(11) . ?
C1 C2 1.485(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.348(18) . ?
C2 N1 1.359(13) . ?
C3 C4 1.409(16) . ?
C3 H3 0.9300 . ?
C4 N2 1.349(13) . ?
C4 C5 1.487(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.493(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N3 1.339(14) . ?
C7 C8 1.365(16) . ?
C8 C9 1.401(15) . ?
C8 H8 0.9300 . ?
C9 N4 1.365(12) . ?
C9 C10 1.490(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.475(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N5 1.336(13) . ?
C12 C13 1.376(16) . ?
C13 C14 1.387(14) . ?
C13 H13 0.9300 . ?
C14 N6 1.360(12) . ?
C14 C15 1.486(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N7 1.146(13) . ?
C17 N8 1.117(14) . ?
C18 N9 1.128(13) . ?
C19 C20 1.506(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N10 1.528(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.497(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N10 1.525(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.513(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N10 1.522(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.534(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N10 1.497(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.53(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N11 1.494(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.56(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N11 1.44(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.39(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N11 1.54(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.51(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N11 1.483(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N12 1.28(3) . ?
C35 C36 1.36(3) . ?
C35 C40 1.40(3) . ?
C36 C37 1.37(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.45(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.34(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.39(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 N13 1.03(6) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N13 H13A 0.8600 . ?
N13 H13B 0.8600 . ?
N1 N2 1.374(12) . ?
N1 B1 1.503(15) . ?
N3 N4 1.369(11) . ?
N3 B1 1.524(14) . ?
N5 N6 1.368(11) . ?
N5 B1 1.543(15) . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
B1 H1 0.9800 . ?
