#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301784.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_4301784
loop_
_publ_author_name
'Zhen-Hong Wei'
'Hong-Xi Li'
'Mei-Ling Cheng'
'Xiao-Yan Tang'
'Yang Chen'
'Yong Zhang'
'Jian-Ping Lang'
_publ_contact_author_address
;         
College of Chemistry, Chemical Engineering and Materials Science 
Suzhou 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
;
Monomeric, Dimeric and Polymeric W/Cu/S Clusters Based on
[Et4N][Tp*W(μ3-S)3(CuBr)3] and Various Nitrogen Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2808
_journal_page_last               2817
_journal_paper_doi               10.1021/ic8019342
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C42 H54 B2 Br4 Cu6 N14 S6 W2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C42.5 H55 B2 Br4 Cl Cu6 N14 S6 W2'
_chemical_formula_weight         2080.08
_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                107.82(3)
_cell_angle_beta                 97.93(3)
_cell_angle_gamma                110.02(3)
_cell_formula_units_Z            1
_cell_length_a                   11.347(2)
_cell_length_b                   11.437(2)
_cell_length_c                   16.618(3)
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1195
_cell_volume                     1856.7(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18313
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.162
_exptl_absorpt_correction_T_max  0.3431
_exptl_absorpt_correction_T_min  0.3284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             993
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+27.5805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                5164
_reflns_number_total             6760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019342_si_002_6.cif
_cod_data_source_block           '[{Tp*W(m3-S)3Cu3Br2}2(bpee)].0.5CH2Cl2'
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1856.6(6)
_cod_original_formula_sum        'C42.50 H55 B2 Br4 Cl Cu6 N14 S6 W2'
_cod_database_code               4301784
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
W1 W -0.11324(5) 0.58633(5) 0.74111(3) 0.03743(18) Uani 1 1 d . . .
Cu1 Cu 0.02451(16) 0.84814(15) 0.79735(11) 0.0476(4) Uani 1 1 d . . .
Cu2 Cu -0.17349(17) 0.70374(16) 0.63630(11) 0.0487(4) Uani 1 1 d . . .
Cu3 Cu 0.06155(16) 0.66308(16) 0.65851(10) 0.0478(4) Uani 1 1 d . . .
S1 S -0.1412(4) 0.5176(3) 0.5910(2) 0.0475(8) Uani 1 1 d . . .
S2 S -0.1899(3) 0.7535(3) 0.7728(2) 0.0454(8) Uani 1 1 d . . .
S3 S 0.1094(3) 0.7012(3) 0.7997(2) 0.0442(7) Uani 1 1 d . . .
C1 C -0.5454(18) 0.1630(19) 0.7554(12) 0.088(6) Uani 1 1 d . . .
H1A H -0.4803 0.1533 0.7931 0.131 Uiso 1 1 calc R . .
H1B H -0.5940 0.0796 0.7061 0.131 Uiso 1 1 calc R . .
H1C H -0.6033 0.1869 0.7874 0.131 Uiso 1 1 calc R . .
C2 C -0.4811(13) 0.2705(14) 0.7234(9) 0.054(4) Uani 1 1 d . . .
C3 C -0.5356(14) 0.3153(15) 0.6679(11) 0.063(4) Uani 1 1 d . . .
H3A H -0.6238 0.2826 0.6403 0.076 Uiso 1 1 calc R . .
C4 C -0.4360(13) 0.4183(15) 0.6601(9) 0.053(4) Uani 1 1 d . . .
C5 C -0.4512(15) 0.4963(18) 0.6037(12) 0.072(5) Uani 1 1 d . . .
H5A H -0.3672 0.5620 0.6096 0.109 Uiso 1 1 calc R . .
H5B H -0.5063 0.5409 0.6223 0.109 Uiso 1 1 calc R . .
H5C H -0.4897 0.4358 0.5434 0.109 Uiso 1 1 calc R . .
C6 C -0.2121(17) 0.3920(16) 1.0113(10) 0.067(4) Uani 1 1 d . . .
H6A H -0.1943 0.4318 1.0740 0.101 Uiso 1 1 calc R . .
H6B H -0.1700 0.3314 0.9966 0.101 Uiso 1 1 calc R . .
H6C H -0.3044 0.3433 0.9857 0.101 Uiso 1 1 calc R . .
C7 C -0.1613(13) 0.5005(15) 0.9764(9) 0.049(3) Uani 1 1 d . . .
C8 C -0.0955(13) 0.6348(13) 1.0212(9) 0.048(3) Uani 1 1 d . . .
H8A H -0.0724 0.6818 1.0816 0.058 Uiso 1 1 calc R . .
C9 C -0.0704(13) 0.6862(13) 0.9579(8) 0.046(3) Uani 1 1 d . . .
C10 C 0.0001(17) 0.8365(13) 0.9777(9) 0.065(4) Uani 1 1 d . . .
H10A H 0.0070 0.8497 0.9240 0.097 Uiso 1 1 calc R . .
H10B H 0.0858 0.8706 1.0162 0.097 Uiso 1 1 calc R . .
H10C H -0.0481 0.8835 1.0055 0.097 Uiso 1 1 calc R . .
C11 C -0.1885(17) 0.0816(14) 0.7653(11) 0.067(4) Uani 1 1 d . . .
H11A H -0.2520 0.0968 0.7949 0.101 Uiso 1 1 calc R . .
H11B H -0.1236 0.0729 0.8039 0.101 Uiso 1 1 calc R . .
H11C H -0.2305 0.0005 0.7136 0.101 Uiso 1 1 calc R . .
C12 C -0.1244(14) 0.1990(13) 0.7396(9) 0.051(3) Uani 1 1 d . . .
C13 C -0.0291(16) 0.2205(13) 0.6963(10) 0.060(4) Uani 1 1 d . . .
H13A H 0.0100 0.1626 0.6746 0.072 Uiso 1 1 calc R . .
C14 C -0.0027(13) 0.3454(12) 0.6915(8) 0.043(3) Uani 1 1 d . . .
C15 C 0.0979(16) 0.4071(15) 0.6480(11) 0.067(4) Uani 1 1 d . . .
H15A H 0.1000 0.4933 0.6516 0.100 Uiso 1 1 calc R . .
H15B H 0.0749 0.3490 0.5874 0.100 Uiso 1 1 calc R . .
H15C H 0.1822 0.4180 0.6774 0.100 Uiso 1 1 calc R . .
C16 C 0.3028(16) 0.7376(16) 0.6167(11) 0.065(4) Uani 1 1 d . . .
H16A H 0.3168 0.6849 0.6467 0.079 Uiso 1 1 calc R . .
C17 C 0.1707(15) 0.8177(15) 0.5614(10) 0.060(4) Uani 1 1 d . . .
H17A H 0.0900 0.8221 0.5511 0.072 Uiso 1 1 calc R . .
C18 C 0.4016(16) 0.8014(15) 0.5857(11) 0.068(4) Uani 1 1 d . . .
H18A H 0.4795 0.7909 0.5950 0.082 Uiso 1 1 calc R . .
C19 C 0.2676(19) 0.8866(15) 0.5286(10) 0.072(5) Uani 1 1 d . . .
H19A H 0.2512 0.9375 0.4978 0.086 Uiso 1 1 calc R . .
C20 C 0.3866(16) 0.8794(17) 0.5417(11) 0.067(4) Uani 1 1 d . . .
C21 C 0.497(2) 0.9554(16) 0.5128(12) 0.083(6) Uani 1 1 d . . .
H21 H 0.5679 0.9317 0.5147 0.100 Uiso 1 1 calc R . .
N1 N -0.3539(10) 0.3471(10) 0.7507(7) 0.044(3) Uani 1 1 d . . .
N2 N -0.3223(10) 0.4401(11) 0.7116(7) 0.048(3) Uani 1 1 d . . .
N3 N -0.1739(11) 0.4708(10) 0.8896(6) 0.042(2) Uani 1 1 d . . .
N4 N -0.1179(10) 0.5880(10) 0.8770(6) 0.041(2) Uani 1 1 d . . .
N5 N -0.1510(11) 0.3089(10) 0.7614(7) 0.042(2) Uani 1 1 d . . .
N6 N -0.0785(11) 0.3997(10) 0.7295(7) 0.044(3) Uani 1 1 d . . .
N7 N 0.1919(12) 0.7462(11) 0.6068(7) 0.053(3) Uani 1 1 d . . .
Br1 Br 0.14778(18) 1.06645(16) 0.82679(13) 0.0773(5) Uani 1 1 d . . .
B1 B -0.2478(15) 0.3360(14) 0.8110(9) 0.043(3) Uani 1 1 d . . .
H1 H -0.2862 0.2635 0.8315 0.052 Uiso 1 1 calc R . .
Br2 Br -0.20358(18) 0.81553(17) 0.54848(10) 0.0694(5) Uani 1 1 d . . .
C22 C -0.488(14) 0.689(19) 0.860(7) 0.246(13) Uani 0.25 1 d PDU . .
H22A H -0.5072 0.7557 0.9017 0.295 Uiso 0.25 1 calc PR . .
H22B H -0.4014 0.7364 0.8556 0.295 Uiso 0.25 1 calc PR . .
Cl1 Cl -0.582(5) 0.646(6) 0.771(3) 0.246(13) Uani 0.25 1 d PDU . .
Cl2 Cl -0.473(5) 0.595(6) 0.906(3) 0.246(13) Uani 0.25 1 d PDU . .
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'
Cl Cl 0.1484 0.1585 '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 N4 80.8(4) . . ?
N6 W1 N2 81.4(4) . . ?
N4 W1 N2 80.2(4) . . ?
N6 W1 S3 85.6(3) . . ?
N4 W1 S3 85.5(3) . . ?
N2 W1 S3 162.0(3) . . ?
N6 W1 S2 164.0(3) . . ?
N4 W1 S2 87.1(3) . . ?
N2 W1 S2 86.4(3) . . ?
S3 W1 S2 103.93(13) . . ?
N6 W1 S1 86.1(3) . . ?
N4 W1 S1 163.1(3) . . ?
N2 W1 S1 87.4(3) . . ?
S3 W1 S1 104.02(13) . . ?
S2 W1 S1 103.60(13) . . ?
N6 W1 Cu3 92.1(3) . . ?
N4 W1 Cu3 138.0(3) . . ?
N2 W1 Cu3 139.8(3) . . ?
S3 W1 Cu3 52.59(9) . . ?
S2 W1 Cu3 103.88(9) . . ?
S1 W1 Cu3 52.49(10) . . ?
N6 W1 Cu1 138.2(3) . . ?
N4 W1 Cu1 94.1(3) . . ?
N2 W1 Cu1 139.0(3) . . ?
S3 W1 Cu1 52.61(10) . . ?
S2 W1 Cu1 52.69(10) . . ?
S1 W1 Cu1 102.73(10) . . ?
Cu3 W1 Cu1 64.41(6) . . ?
N6 W1 Cu2 138.2(3) . . ?
N4 W1 Cu2 139.5(3) . . ?
N2 W1 Cu2 93.6(3) . . ?
S3 W1 Cu2 104.33(9) . . ?
S2 W1 Cu2 52.45(9) . . ?
S1 W1 Cu2 52.18(10) . . ?
Cu3 W1 Cu2 65.50(6) . . ?
Cu1 W1 Cu2 64.77(6) . . ?
S3 Cu1 S2 110.46(14) . . ?
S3 Cu1 Br1 122.70(13) . . ?
S2 Cu1 Br1 126.69(12) . . ?
S3 Cu1 W1 55.97(10) . . ?
S2 Cu1 W1 56.04(9) . . ?
Br1 Cu1 W1 171.96(9) . . ?
S3 Cu1 Cu3 50.41(10) . . ?
S2 Cu1 Cu3 100.92(12) . . ?
Br1 Cu1 Cu3 114.97(9) . . ?
W1 Cu1 Cu3 57.54(5) . . ?
S3 Cu1 Cu2 101.33(11) . . ?
S2 Cu1 Cu2 50.21(10) . . ?
Br1 Cu1 Cu2 116.97(9) . . ?
W1 Cu1 Cu2 57.85(6) . . ?
Cu3 Cu1 Cu2 60.82(7) . . ?
S1 Cu2 S2 110.63(13) . . ?
S1 Cu2 Br2 123.55(12) . . ?
S2 Cu2 Br2 125.60(12) . . ?
S1 Cu2 W1 55.98(9) . . ?
S2 Cu2 W1 55.82(9) . . ?
Br2 Cu2 W1 174.31(9) . . ?
S1 Cu2 Cu1 99.73(12) . . ?
S2 Cu2 Cu1 50.26(10) . . ?
Br2 Cu2 Cu1 118.53(9) . . ?
W1 Cu2 Cu1 57.37(5) . . ?
S1 Cu2 Cu3 49.56(11) . . ?
S2 Cu2 Cu3 99.47(11) . . ?
Br2 Cu2 Cu3 118.12(9) . . ?
W1 Cu2 Cu3 56.77(5) . . ?
Cu1 Cu2 Cu3 59.08(6) . . ?
N7 Cu3 S1 127.5(4) . . ?
N7 Cu3 S3 120.9(4) . . ?
S1 Cu3 S3 111.56(14) . . ?
N7 Cu3 W1 171.4(4) . . ?
S1 Cu3 W1 56.49(9) . . ?
S3 Cu3 W1 56.29(10) . . ?
N7 Cu3 Cu1 113.6(3) . . ?
S1 Cu3 Cu1 100.71(12) . . ?
S3 Cu3 Cu1 50.69(10) . . ?
W1 Cu3 Cu1 58.05(5) . . ?
N7 Cu3 Cu2 117.8(4) . . ?
S1 Cu3 Cu2 49.68(11) . . ?
S3 Cu3 Cu2 100.94(11) . . ?
W1 Cu3 Cu2 57.74(5) . . ?
Cu1 Cu3 Cu2 60.10(7) . . ?
Cu3 S1 Cu2 80.75(13) . . ?
Cu3 S1 W1 71.01(11) . . ?
Cu2 S1 W1 71.85(11) . . ?
Cu2 S2 Cu1 79.53(13) . . ?
Cu2 S2 W1 71.73(11) . . ?
Cu1 S2 W1 71.27(11) . . ?
Cu3 S3 Cu1 78.90(13) . . ?
Cu3 S3 W1 71.11(11) . . ?
Cu1 S3 W1 71.42(11) . . ?
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 107.1(12) . . ?
N1 C2 C1 123.6(14) . . ?
C3 C2 C1 129.2(14) . . ?
C2 C3 C4 107.4(13) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N2 C4 C3 109.4(12) . . ?
N2 C4 C5 124.8(12) . . ?
C3 C4 C5 125.8(13) . . ?
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 . . ?
C8 C7 N3 109.9(11) . . ?
C8 C7 C6 128.9(13) . . ?
N3 C7 C6 121.2(13) . . ?
C7 C8 C9 104.7(12) . . ?
C7 C8 H8A 127.6 . . ?
C9 C8 H8A 127.6 . . ?
N4 C9 C8 111.3(12) . . ?
N4 C9 C10 125.1(11) . . ?
C8 C9 C10 123.6(12) . . ?
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 107.4(11) . . ?
N5 C12 C11 122.7(13) . . ?
C13 C12 C11 129.8(13) . . ?
C12 C13 C14 106.6(13) . . ?
C12 C13 H13A 126.7 . . ?
C14 C13 H13A 126.7 . . ?
N6 C14 C13 110.1(12) . . ?
N6 C14 C15 126.7(11) . . ?
C13 C14 C15 123.2(12) . . ?
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 C18 124.1(16) . . ?
N7 C16 H16A 118.0 . . ?
C18 C16 H16A 118.0 . . ?
N7 C17 C19 121.3(15) . . ?
N7 C17 H17A 119.4 . . ?
C19 C17 H17A 119.4 . . ?
C20 C18 C16 120.5(17) . . ?
C20 C18 H18A 119.8 . . ?
C16 C18 H18A 119.8 . . ?
C20 C19 C17 120.3(15) . . ?
C20 C19 H19A 119.9 . . ?
C17 C19 H19A 119.9 . . ?
C19 C20 C18 116.1(14) . . ?
C19 C20 C21 123.5(17) . . ?
C18 C20 C21 120.4(17) . . ?
C21 C21 C20 126(3) 2_676 . ?
C21 C21 H21 117.1 2_676 . ?
C20 C21 H21 117.1 . . ?
C2 N1 N2 110.9(10) . . ?
C2 N1 B1 128.4(11) . . ?
N2 N1 B1 120.6(10) . . ?
C4 N2 N1 105.1(10) . . ?
C4 N2 W1 134.0(9) . . ?
N1 N2 W1 120.9(8) . . ?
C7 N3 N4 108.5(10) . . ?
C7 N3 B1 130.3(10) . . ?
N4 N3 B1 120.9(9) . . ?
C9 N4 N3 105.5(9) . . ?
C9 N4 W1 133.6(8) . . ?
N3 N4 W1 120.9(7) . . ?
C12 N5 N6 110.2(10) . . ?
C12 N5 B1 128.1(10) . . ?
N6 N5 B1 121.6(9) . . ?
C14 N6 N5 105.7(9) . . ?
C14 N6 W1 134.1(8) . . ?
N5 N6 W1 120.1(7) . . ?
C16 N7 C17 117.8(13) . . ?
C16 N7 Cu3 121.8(11) . . ?
C17 N7 Cu3 120.4(11) . . ?
N5 B1 N1 109.1(10) . . ?
N5 B1 N3 107.8(11) . . ?
N1 B1 N3 109.2(10) . . ?
N5 B1 H1 110.2 . . ?
N1 B1 H1 110.2 . . ?
N3 B1 H1 110.2 . . ?
Cl1 C22 Cl2 126(10) . . ?
Cl1 C22 H22A 105.9 . . ?
Cl2 C22 H22A 105.9 . . ?
Cl1 C22 H22B 105.9 . . ?
Cl2 C22 H22B 105.9 . . ?
H22A C22 H22B 106.2 . . ?
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 2.256(10) . ?
W1 N4 2.261(9) . ?
W1 N2 2.264(10) . ?
W1 S3 2.307(4) . ?
W1 S2 2.311(3) . ?
W1 S1 2.314(3) . ?
W1 Cu3 2.6238(18) . ?
W1 Cu1 2.639(2) . ?
W1 Cu2 2.6525(17) . ?
Cu1 S3 2.212(4) . ?
Cu1 S2 2.216(4) . ?
Cu1 Br1 2.259(2) . ?
Cu1 Cu3 2.805(2) . ?
Cu1 Cu2 2.834(3) . ?
Cu2 S1 2.205(4) . ?
Cu2 S2 2.215(4) . ?
Cu2 Br2 2.277(2) . ?
Cu2 Cu3 2.854(3) . ?
Cu3 N7 1.929(11) . ?
Cu3 S1 2.201(4) . ?
Cu3 S3 2.203(4) . ?
C1 C2 1.489(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.329(16) . ?
C2 C3 1.36(2) . ?
C3 C4 1.380(19) . ?
C3 H3A 0.9300 . ?
C4 N2 1.344(16) . ?
C4 C5 1.509(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.501(17) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.353(19) . ?
C7 N3 1.352(16) . ?
C8 C9 1.372(17) . ?
C8 H8A 0.9300 . ?
C9 N4 1.349(16) . ?
C9 C10 1.531(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.511(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N5 1.347(16) . ?
C12 C13 1.37(2) . ?
C13 C14 1.386(17) . ?
C13 H13A 0.9300 . ?
C14 N6 1.342(15) . ?
C14 C15 1.521(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N7 1.287(19) . ?
C16 C18 1.37(2) . ?
C16 H16A 0.9300 . ?
C17 N7 1.325(18) . ?
C17 C19 1.40(2) . ?
C17 H17A 0.9300 . ?
C18 C20 1.35(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.49(2) . ?
C21 C21 1.21(3) 2_676 ?
C21 H21 0.9300 . ?
N1 N2 1.381(14) . ?
N1 B1 1.522(18) . ?
N3 N4 1.366(13) . ?
N3 B1 1.538(17) . ?
N5 N6 1.382(13) . ?
N5 B1 1.519(18) . ?
B1 H1 0.9800 . ?
C22 Cl1 1.53(9) . ?
C22 Cl2 1.53(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
