#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507839.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_4507839
loop_
_publ_author_name
'Xu, Cheng'
'Zhang, Zhi-Yuan'
'Ren, Zhi-Gang'
'Zhou, Li-Kuan'
'Li, Hong-Xi'
'Wang, Hui-Fang'
'Sun, Zhen-Rong'
'Lang, Jian-Ping'
_publ_section_title
;
 Novel [Tp*WS3Cu2]-Based Coordination Compounds: Assembly, Crystal
 Structures, and Third-Order Nonlinear Optical Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2530
_journal_paper_doi               10.1021/cg400239d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety
'C47 H54 B2 Cu6 N19 S6 W2, C8 H20 N, 3(C2 H3 N)'
_chemical_formula_sum            'C61 H83 B2 Cu6 N23 S6 W2'
_chemical_formula_weight         2101.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.404(6)
_cell_length_b                   19.657(4)
_cell_length_c                   19.683(4)
_cell_measurement_reflns_used    10164
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.4930
_cell_measurement_theta_min      3.2157
_cell_volume                     9316(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         51959
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.59044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
 The solvated MeCN molecules were squeezed
;
_refine_diff_density_max         2.074
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8187
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0690
_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)+(0.0886P)²+24.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                5957
_reflns_number_total             8187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400239d_si_002.cif
_cod_data_source_block           5
_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 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        9316(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4507839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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 0.234582(17) 0.44484(2) 0.21149(2) 0.03571(17) Uani 1 1 d .
S1 S 0.17066(12) 0.48330(15) 0.22486(17) 0.0472(7) Uani 1 1 d .
S2 S 0.31284(12) 0.47494(15) 0.33855(16) 0.0471(7) Uani 1 1 d .
S3 S 0.23124(11) 0.32716(14) 0.21965(15) 0.0407(6) Uani 1 1 d .
Cu1 Cu 0.18039(5) 0.37390(7) 0.25343(8) 0.0441(3) Uani 1 1 d .
Cu2 Cu 0.29626(5) 0.36841(7) 0.34955(7) 0.0428(3) Uani 1 1 d .
Cu3 Cu 0.09471(5) 0.25377(7) 0.37022(7) 0.0400(3) Uani 1 1 d .
B1 B 0.2254(5) 0.5083(6) 0.0425(7) 0.043(3) Uani 1 1 d .
H1 H 0.224(4) 0.529(5) -0.005(6) 0.04(2) Uiso 1 1 d .
N1 N 0.1683(4) 0.4367(4) 0.0677(5) 0.044(2) Uani 1 1 d .
N2 N 0.1704(4) 0.4745(4) 0.0107(5) 0.046(2) Uani 1 1 d .
N3 N 0.2368(4) 0.5525(4) 0.1738(5) 0.042(2) Uani 1 1 d .
N4 N 0.2385(4) 0.5650(4) 0.1052(5) 0.038(2) Uani 1 1 d .
N5 N 0.2855(4) 0.4261(4) 0.1642(5) 0.040(2) Uani 1 1 d .
N6 N 0.2729(4) 0.4563(4) 0.0904(5) 0.043(2) Uani 1 1 d .
N7 N 0.0662(3) 0.3354(4) 0.4083(5) 0.043(2) Uani 1 1 d .
C1 C 0.1163(5) 0.4059(6) 0.0166(6) 0.053(3) Uani 1 1 d .
C2 C 0.0879(5) 0.4261(7) -0.0675(7) 0.067(4) Uani 1 1 d .
H2 H 0.0517 0.4137 -0.1143 0.080 Uiso 1 1 calc R
C3 C 0.1243(5) 0.4689(6) -0.0687(6) 0.055(3) Uani 1 1 d .
C4 C 0.0949(5) 0.3598(7) 0.0512(7) 0.065(4) Uani 1 1 d .
H4A H 0.1166 0.3182 0.0722 0.097 Uiso 1 1 calc R
H4B H 0.0563 0.3490 0.0060 0.097 Uiso 1 1 calc R
H4C H 0.0981 0.3824 0.0979 0.097 Uiso 1 1 calc R
C5 C 0.1139(6) 0.5054(9) -0.1439(7) 0.087(5) Uani 1 1 d .
H5A H 0.1146 0.5541 -0.1353 0.131 Uiso 1 1 calc R
H5B H 0.0778 0.4924 -0.1956 0.131 Uiso 1 1 calc R
H5C H 0.1425 0.4934 -0.1495 0.131 Uiso 1 1 calc R
C6 C 0.2464(5) 0.6131(6) 0.2111(7) 0.057(3) Uani 1 1 d .
C7 C 0.2529(4) 0.6609(6) 0.1700(6) 0.049(3) Uani 1 1 d .
H7 H 0.2587 0.7074 0.1837 0.059 Uiso 1 1 calc R
C8 C 0.2497(4) 0.6313(6) 0.1060(6) 0.045(3) Uani 1 1 d .
C9 C 0.2423(8) 0.6268(7) 0.2852(9) 0.090(5) Uani 1 1 d .
H9A H 0.2048 0.6177 0.2652 0.135 Uiso 1 1 calc R
H9B H 0.2516 0.6740 0.3031 0.135 Uiso 1 1 calc R
H9C H 0.2680 0.5973 0.3334 0.135 Uiso 1 1 calc R
C10 C 0.2550(5) 0.6627(6) 0.0420(6) 0.053(3) Uani 1 1 d .
H10A H 0.2764 0.6329 0.0330 0.079 Uiso 1 1 calc R
H10B H 0.2737 0.7063 0.0634 0.079 Uiso 1 1 calc R
H10C H 0.2183 0.6694 -0.0119 0.079 Uiso 1 1 calc R
C11 C 0.3317(5) 0.3864(6) 0.1950(7) 0.051(3) Uani 1 1 d .
C12 C 0.3473(6) 0.3945(7) 0.1411(8) 0.065(4) Uani 1 1 d .
H12 H 0.3780 0.3745 0.1481 0.078 Uiso 1 1 calc R
C13 C 0.3088(5) 0.4372(6) 0.0766(8) 0.057(3) Uani 1 1 d .
C14 C 0.3624(6) 0.3461(8) 0.2755(9) 0.084(5) Uani 1 1 d .
H14A H 0.3744 0.3758 0.3233 0.126 Uiso 1 1 calc R
H14B H 0.3946 0.3252 0.2848 0.126 Uiso 1 1 calc R
H14C H 0.3384 0.3109 0.2709 0.126 Uiso 1 1 calc R
C15 C 0.3074(7) 0.4645(8) 0.0049(9) 0.083(5) Uani 1 1 d .
H15A H 0.2739 0.4492 -0.0493 0.125 Uiso 1 1 calc R
H15B H 0.3396 0.4484 0.0105 0.125 Uiso 1 1 calc R
H15C H 0.3079 0.5139 0.0069 0.125 Uiso 1 1 calc R
C16 C 0.0140(4) 0.3609(6) 0.3578(7) 0.050(3) Uani 1 1 d .
H16 H -0.0109 0.3447 0.3013 0.059 Uiso 1 1 calc R
C17 C -0.0043(5) 0.4105(7) 0.3867(10) 0.075(4) Uani 1 1 d .
H17 H -0.0408 0.4272 0.3505 0.090 Uiso 1 1 calc R
C18 C 0.0342(6) 0.4349(7) 0.4727(10) 0.075(4) Uani 1 1 d U
C19 C 0.0853(6) 0.4065(7) 0.5218(9) 0.074(4) Uani 1 1 d U
H19 H 0.1105 0.4201 0.5794 0.089 Uiso 1 1 calc R
C20 C 0.1019(5) 0.3581(7) 0.4904(8) 0.064(4) Uani 1 1 d .
H20 H 0.1382 0.3407 0.5264 0.077 Uiso 1 1 calc R
C21 C 0.0214(5) 0.4840(7) 0.5179(11) 0.082(4) Uani 1 1 d U
H21 H 0.0483 0.4900 0.5773 0.098 Uiso 1 1 calc R
N8 N 0.1299(4) 0.2983(5) 0.3243(5) 0.053(2) Uani 1 1 d .
C22 C 0.1469(4) 0.3263(6) 0.2937(6) 0.046(3) Uani 1 1 d .
N9 N 0.3595(3) 0.2938(5) 0.5186(5) 0.047(2) Uani 1 1 d .
C23 C 0.3362(4) 0.3218(6) 0.4545(6) 0.043(3) Uani 1 1 d .
N10 N 0.0231(4) 0.2130(5) 0.2785(6) 0.048(2) Uani 0.50 1 d P
C24 C 0.0231(4) 0.2130(5) 0.2785(6) 0.048(2) Uani 0.50 1 d P
N11 N 0.5388(8) 0.3765(10) 0.6062(12) 0.057(5) Uiso 0.50 1 d P
C25 C 0.4936(14) 0.4318(17) 0.568(2) 0.096(10) Uiso 0.50 1 d P
H25A H 0.5113 0.4760 0.5767 0.115 Uiso 0.50 1 calc PR
H25B H 0.4671 0.4243 0.5061 0.115 Uiso 0.50 1 calc PR
C26 C 0.4611(13) 0.4370(16) 0.603(2) 0.086(9) Uiso 0.50 1 d P
H26A H 0.4528 0.3916 0.6113 0.130 Uiso 0.50 1 calc PR
H26B H 0.4267 0.4613 0.5617 0.130 Uiso 0.50 1 calc PR
H26C H 0.4828 0.4613 0.6567 0.130 Uiso 0.50 1 calc PR
C27 C 0.5681(13) 0.3861(17) 0.562(2) 0.086(9) Uiso 0.50 1 d P
H27A H 0.5400 0.3815 0.4997 0.103 Uiso 0.50 1 calc PR
H27B H 0.5831 0.4324 0.5734 0.103 Uiso 0.50 1 calc PR
C28 C 0.6108(15) 0.3403(19) 0.589(2) 0.112(12) Uiso 0.50 1 d P
H28A H 0.6227 0.3197 0.6430 0.168 Uiso 0.50 1 calc PR
H28B H 0.6418 0.3640 0.5979 0.168 Uiso 0.50 1 calc PR
H28C H 0.5976 0.3051 0.5463 0.168 Uiso 0.50 1 calc PR
C29 C 0.5797(12) 0.3827(15) 0.7080(18) 0.079(8) Uiso 0.50 1 d P
H29A H 0.5593 0.3677 0.7291 0.094 Uiso 0.50 1 calc PR
H29B H 0.6100 0.3502 0.7295 0.094 Uiso 0.50 1 calc PR
C30 C 0.6027(14) 0.4430(16) 0.744(2) 0.097(10) Uiso 0.50 1 d P
H30A H 0.5743 0.4781 0.7162 0.146 Uiso 0.50 1 calc PR
H30B H 0.6312 0.4533 0.7379 0.146 Uiso 0.50 1 calc PR
H30C H 0.6191 0.4413 0.8046 0.146 Uiso 0.50 1 calc PR
C31 C 0.5147(10) 0.3070(14) 0.5810(15) 0.065(7) Uiso 0.50 1 d P
H31A H 0.5460 0.2752 0.6088 0.078 Uiso 0.50 1 calc PR
H31B H 0.4962 0.2996 0.6072 0.078 Uiso 0.50 1 calc PR
C32 C 0.4765(10) 0.2860(13) 0.4935(15) 0.066(7) Uiso 0.50 1 d P
H32A H 0.4397 0.3032 0.4695 0.098 Uiso 0.50 1 calc PR
H32B H 0.4754 0.2367 0.4905 0.098 Uiso 0.50 1 calc PR
H32C H 0.4883 0.3039 0.4610 0.098 Uiso 0.50 1 calc PR
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'
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
S2 W1 S1 100.72(11) . .
S2 W1 N3 84.0(2) . .
S1 W1 N3 85.7(2) . .
S2 W1 N1 160.6(2) . .
S1 W1 N1 89.8(2) . .
N3 W1 N1 80.7(3) . .
S2 W1 N5 88.6(2) . .
S1 W1 N5 163.3(2) . .
N3 W1 N5 81.5(3) . .
N1 W1 N5 77.6(3) . .
S2 W1 S3 104.33(10) . .
S1 W1 S3 104.44(10) . .
N3 W1 S3 165.2(2) . .
N1 W1 S3 88.5(2) . .
N5 W1 S3 86.4(2) . .
S2 W1 Cu2 52.83(8) . .
S1 W1 Cu2 101.14(7) . .
N3 W1 Cu2 136.8(2) . .
N1 W1 Cu2 141.1(2) . .
N5 W1 Cu2 95.5(2) . .
S3 W1 Cu2 52.76(7) . .
S2 W1 Cu1 103.34(8) . .
S1 W1 Cu1 52.59(8) . .
N3 W1 Cu1 138.2(2) . .
N1 W1 Cu1 96.0(2) . .
N5 W1 Cu1 138.8(2) . .
S3 W1 Cu1 52.59(7) . .
Cu2 W1 Cu1 64.16(4) . .
Cu1 S1 W1 73.11(9) . .
Cu2 S2 W1 72.92(9) . .
Cu2 S3 Cu1 78.30(10) . .
Cu2 S3 W1 70.76(9) . .
Cu1 S3 W1 71.15(9) . .
C22 Cu1 S1 124.9(4) . .
C22 Cu1 S3 125.2(4) . .
S1 Cu1 S3 109.75(10) . .
C22 Cu1 W1 174.7(3) . .
S1 Cu1 W1 54.30(7) . .
S3 Cu1 W1 56.26(7) . .
C22 Cu1 Cu2 118.5(3) . .
S1 Cu1 Cu2 97.34(9) . .
S3 Cu1 Cu2 50.84(8) . .
W1 Cu1 Cu2 57.70(4) . .
C23 Cu2 S2 122.8(4) . .
C23 Cu2 S3 127.8(4) . .
S2 Cu2 S3 109.36(11) . .
C23 Cu2 W1 171.7(3) . .
S2 Cu2 W1 54.25(8) . .
S3 Cu2 W1 56.48(8) . .
C23 Cu2 Cu1 117.7(3) . .
S2 Cu2 Cu1 99.57(9) . .
S3 Cu2 Cu1 50.86(8) . .
W1 Cu2 Cu1 58.14(4) . .
N10 Cu3 N9 117.6(4) . 7_556
N10 Cu3 N8 111.5(4) . .
N9 Cu3 N8 120.3(4) 7_556 .
N10 Cu3 N7 99.6(4) . .
N9 Cu3 N7 97.4(4) 7_556 .
N8 Cu3 N7 105.8(4) . .
N4 B1 N2 109.2(9) . .
N4 B1 N6 107.8(9) . .
N2 B1 N6 110.2(9) . .
N4 B1 H1 108(5) . .
N2 B1 H1 113(5) . .
N6 B1 H1 109(5) . .
N2 N1 C1 104.1(8) . .
N2 N1 W1 122.0(6) . .
C1 N1 W1 133.2(6) . .
C3 N2 N1 111.9(9) . .
C3 N2 B1 128.8(8) . .
N1 N2 B1 118.8(8) . .
C6 N3 N4 104.5(8) . .
C6 N3 W1 134.1(7) . .
N4 N3 W1 120.4(6) . .
C8 N4 N3 108.3(8) . .
C8 N4 B1 131.2(8) . .
N3 N4 B1 120.4(8) . .
C11 N5 N6 104.9(8) . .
C11 N5 W1 132.5(6) . .
N6 N5 W1 122.5(6) . .
C13 N6 N5 110.9(9) . .
C13 N6 B1 130.2(9) . .
N5 N6 B1 118.8(8) . .
C16 N7 C20 118.6(9) . .
C16 N7 Cu3 124.0(7) . .
C20 N7 Cu3 117.2(8) . .
C2 C1 N1 110.1(10) . .
C2 C1 C4 126.4(11) . .
N1 C1 C4 123.5(9) . .
C1 C2 C3 105.8(10) . .
C1 C2 H2 127.1 . .
C3 C2 H2 127.1 . .
N2 C3 C2 108.1(9) . .
N2 C3 C5 124.1(11) . .
C2 C3 C5 127.8(11) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N3 111.0(10) . .
C7 C6 C9 124.9(12) . .
N3 C6 C9 123.6(10) . .
C6 C7 C8 108.3(11) . .
C6 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
C7 C8 N4 107.8(9) . .
C7 C8 C10 129.1(11) . .
N4 C8 C10 123.0(10) . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N5 C11 C12 109.0(10) . .
N5 C11 C14 125.4(10) . .
C12 C11 C14 125.5(11) . .
C13 C12 C11 106.0(11) . .
C13 C12 H12 127.0 . .
C11 C12 H12 127.0 . .
N6 C13 C12 109.1(10) . .
N6 C13 C15 122.7(11) . .
C12 C13 C15 128.0(11) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N7 C16 C17 122.5(10) . .
N7 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C16 C17 C18 118.2(12) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
C19 C18 C17 117.4(12) . .
C19 C18 C21 116.0(13) . .
C17 C18 C21 126.2(14) . .
C18 C19 C20 122.5(13) . .
C18 C19 H19 118.7 . .
C20 C19 H19 118.7 . .
N7 C20 C19 120.7(12) . .
N7 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C21 C21 C18 124(2) 5_566 .
C21 C21 H21 118.0 5_566 .
C18 C21 H21 118.0 . .
C22 N8 Cu3 175.2(9) . .
N8 C22 Cu1 174.9(10) . .
C23 N9 Cu3 175.1(8) . 7_556
N9 C23 Cu2 178.1(9) . .
C24 N10 N10 0.0(17) 2 2
C24 N10 Cu3 155.8(3) 2 .
N10 N10 Cu3 155.8(3) 2 .
C31 N11 C25 112(2) . .
C31 N11 C27 104.7(19) . .
C25 N11 C27 106(2) . .
C31 N11 C29 109.7(19) . .
C25 N11 C29 110(2) . .
C27 N11 C29 114(2) . .
C26 C25 N11 118(3) . .
C26 C25 H25A 107.9 . .
N11 C25 H25A 107.9 . .
C26 C25 H25B 107.9 . .
N11 C25 H25B 107.9 . .
H25A C25 H25B 107.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 N11 114(3) . .
C28 C27 H27A 108.7 . .
N11 C27 H27A 108.7 . .
C28 C27 H27B 108.7 . .
N11 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 N11 119(3) . .
C30 C29 H29A 107.5 . .
N11 C29 H29A 107.5 . .
C30 C29 H29B 107.5 . .
N11 C29 H29B 107.5 . .
H29A C29 H29B 107.0 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N11 123(2) . .
C32 C31 H31A 106.7 . .
N11 C31 H31A 106.7 . .
C32 C31 H31B 106.7 . .
N11 C31 H31B 106.7 . .
H31A C31 H31B 106.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 S2 2.236(3) .
W1 S1 2.246(3) .
W1 N3 2.258(8) .
W1 N1 2.266(8) .
W1 N5 2.271(8) .
W1 S3 2.325(3) .
W1 Cu2 2.6333(15) .
W1 Cu1 2.6461(13) .
S1 Cu1 2.197(3) .
S2 Cu2 2.195(3) .
S3 Cu2 2.220(3) .
S3 Cu1 2.221(3) .
Cu1 C22 1.877(11) .
Cu1 Cu2 2.804(2) .
Cu2 C23 1.875(10) .
Cu3 N10 1.961(9) .
Cu3 N9 1.970(8) 7_556
Cu3 N8 1.978(10) .
Cu3 N7 2.164(8) .
B1 N4 1.523(15) .
B1 N2 1.533(15) .
B1 N6 1.534(15) .
B1 H1 1.01(9) .
N1 N2 1.380(11) .
N1 C1 1.391(14) .
N2 C3 1.320(13) .
N3 C6 1.334(14) .
N3 N4 1.405(11) .
N4 C8 1.345(13) .
N5 C11 1.383(14) .
N5 N6 1.389(10) .
N6 C13 1.330(14) .
N7 C16 1.352(13) .
N7 C20 1.360(14) .
C1 C2 1.377(15) .
C1 C4 1.500(15) .
C2 C3 1.400(17) .
C2 H2 0.9400 .
C3 C5 1.495(15) .
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 C7 1.331(15) .
C6 C9 1.562(15) .
C7 C8 1.336(14) .
C7 H7 0.9400 .
C8 C10 1.497(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C12 1.411(15) .
C11 C14 1.484(16) .
C12 C13 1.369(17) .
C12 H12 0.9400 .
C13 C15 1.485(16) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C17 1.403(17) .
C16 H16 0.9400 .
C17 C18 1.430(19) .
C17 H17 0.9400 .
C18 C19 1.350(19) .
C18 C21 1.52(2) .
C19 C20 1.387(16) .
C19 H19 0.9400 .
C20 H20 0.9400 .
C21 C21 1.21(3) 5_566
C21 H21 0.9400 .
N8 C22 1.146(13) .
N9 C23 1.143(12) .
N9 Cu3 1.970(8) 7_556
N10 C24 1.142(18) 2
N10 N10 1.142(18) 2
N11 C31 1.49(3) .
N11 C25 1.54(4) .
N11 C27 1.59(3) .
N11 C29 1.59(3) .
C25 C26 1.50(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C27 C28 1.39(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 C30 1.34(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 C32 1.43(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 0.250 0.756 1097 140 ' '
2 0.480 0.750 0.730 1097 140 ' '
