#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028668.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_7028668
loop_
_publ_author_name
'Zhou, Li-Kuan'
'Liu, Quan'
'Zhao, Xin'
'Hu, Fei-Long'
'Liu, Shu-Chen'
'Ren, Zhi-Gang'
'Sun, Zhen-Rong'
'Lang, Jian-Ping'
_publ_section_title
;
 Six [Tp*WS3Cu2]-based clusters derived from [Et4N][Tp*WS3], Cu(i) salts
 and phosphine ligands: syntheses, structures and enhanced third-order NLO
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4734
_journal_page_last               4744
_journal_paper_doi               10.1039/c3dt53320d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C42 H48 B Cu2 N6 P2 S5 W, F6 P, 1.25(C2 H3 N)'
_chemical_formula_sum            'C44.5 H51.75 B Cu2 F6 N7.25 P3 S5 W'
_chemical_formula_weight         1377.13
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1727(5)
_cell_length_b                   20.7446(5)
_cell_length_c                   16.2709(5)
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.4280
_cell_measurement_theta_min      3.8800
_cell_volume                     5458.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.6274
_exptl_absorpt_correction_T_min  0.5005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2742
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
 The solvated MeCN molecules were squeezed
;
_refine_diff_density_max         2.359
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+19.8977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4255
_reflns_number_total             4490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53320d.txt
_cod_data_source_block           4^.^1.25MeCN
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_original_formula_sum        'C44.50 H51.75 B Cu2 F6 N7.25 P3 S5 W'
_cod_database_code               7028668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 0.5000 0.103725(15) 0.24679(2) 0.02774(11) Uani 1 2 d S
Cu1 Cu 0.41341(6) 0.20772(4) 0.27849(5) 0.0346(2) Uani 1 1 d .
S1 S 0.5000 0.16459(12) 0.36840(15) 0.0337(6) Uani 1 2 d S
S2 S 0.39343(12) 0.14257(9) 0.17478(12) 0.0358(4) Uani 1 1 d .
S3 S 0.35280(13) 0.30180(9) 0.29042(12) 0.0384(5) Uani 1 1 d .
P1 P 0.33104(12) 0.32272(10) 0.17231(12) 0.0339(4) Uani 1 1 d .
N1 N 0.5000 -0.0405(4) 0.1765(6) 0.0324(19) Uani 1 2 d S
N2 N 0.5000 0.0252(4) 0.1530(5) 0.0318(19) Uani 1 2 d S
N3 N 0.4108(4) 0.0348(3) 0.3101(4) 0.0331(14) Uani 1 1 d .
N4 N 0.5763(4) -0.0311(3) 0.3073(4) 0.0312(14) Uani 1 1 d .
C1 C 0.6441(6) -0.1331(4) 0.3532(6) 0.051(2) Uani 1 1 d .
H1A H 0.6948 -0.1448 0.3813 0.077 Uiso 1 1 calc R
H1B H 0.6437 -0.1524 0.2988 0.077 Uiso 1 1 calc R
H1C H 0.5971 -0.1488 0.3843 0.077 Uiso 1 1 calc R
C2 C 0.6391(4) -0.0614(4) 0.3456(5) 0.0349(16) Uani 1 1 d .
C3 C 0.6933(5) -0.0147(4) 0.3734(5) 0.046(2) Uani 1 1 d .
H3 H 0.7428 -0.0218 0.4024 0.056 Uiso 1 1 calc R
C4 C 0.5000 -0.1503(5) 0.1130(8) 0.059(4) Uani 1 2 d S
H4A H 0.5000 -0.1638 0.1701 0.088 Uiso 0.50 2 calc SPR
H4B H 0.5490 -0.1669 0.0859 0.088 Uiso 0.25 1 calc PR
H4C H 0.4510 -0.1669 0.0859 0.088 Uiso 0.25 1 calc PR
H4D H 0.5000 -0.1680 0.0578 0.088 Uiso 0.50 2 calc SPR
H4E H 0.4510 -0.1648 0.1420 0.088 Uiso 0.25 1 calc PR
H4F H 0.5490 -0.1648 0.1420 0.088 Uiso 0.25 1 calc PR
C5 C 0.5000 -0.0770(5) 0.1085(7) 0.040(3) Uani 1 2 d S
C6 C 0.5000 -0.0382(5) 0.0413(6) 0.041(3) Uani 1 2 d S
H6 H 0.5000 -0.0510 -0.0141 0.049 Uiso 1 2 calc SR
C7 C 0.5000 0.0233(6) 0.0711(6) 0.042(3) Uani 1 2 d S
C8 C 0.5000 0.0851(6) 0.0177(8) 0.054(3) Uani 1 2 d S
H8A H 0.4436 0.0999 0.0102 0.080 Uiso 0.50 1 calc PR
H8B H 0.5244 0.0757 -0.0354 0.080 Uiso 0.50 1 calc PR
H8C H 0.5320 0.1184 0.0450 0.080 Uiso 0.50 1 calc PR
C9 C 0.3385(5) 0.0433(4) 0.3509(5) 0.0376(18) Uani 1 1 d .
C10 C 0.2985(6) 0.1075(4) 0.3668(6) 0.057(3) Uani 1 1 d .
H10A H 0.2457 0.1010 0.3938 0.085 Uiso 1 1 calc R
H10B H 0.2899 0.1297 0.3150 0.085 Uiso 1 1 calc R
H10C H 0.3341 0.1333 0.4018 0.085 Uiso 1 1 calc R
C11 C 0.3038(5) 0.4068(4) 0.1661(5) 0.043(2) Uani 1 1 d .
C12 C 0.3510(6) 0.4511(4) 0.2092(6) 0.056(2) Uani 1 1 d .
H12 H 0.3923 0.4366 0.2453 0.068 Uiso 1 1 calc R
C13 C 0.3379(7) 0.5161(4) 0.1995(7) 0.067(3) Uani 1 1 d .
H13 H 0.3724 0.5460 0.2261 0.080 Uiso 1 1 calc R
C14 C 0.2728(7) 0.5372(5) 0.1498(8) 0.075(3) Uani 1 1 d .
H14 H 0.2627 0.5815 0.1429 0.090 Uiso 1 1 calc R
C15 C 0.2235(7) 0.4922(5) 0.1108(7) 0.063(3) Uani 1 1 d .
H15 H 0.1787 0.5059 0.0785 0.076 Uiso 1 1 calc R
C16 C 0.2393(6) 0.4288(4) 0.1189(6) 0.052(2) Uani 1 1 d .
H16 H 0.2054 0.3988 0.0916 0.063 Uiso 1 1 calc R
C17 C 0.2516(5) 0.2736(3) 0.1267(5) 0.0371(17) Uani 1 1 d .
C18 C 0.2476(6) 0.2671(5) 0.0428(5) 0.058(2) Uani 1 1 d .
H18 H 0.2855 0.2893 0.0093 0.069 Uiso 1 1 calc R
C19 C 0.1877(7) 0.2277(6) 0.0070(7) 0.076(3) Uani 1 1 d .
H19 H 0.1866 0.2219 -0.0503 0.091 Uiso 1 1 calc R
C20 C 0.1306(7) 0.1976(5) 0.0556(8) 0.077(3) Uani 1 1 d .
H20 H 0.0901 0.1707 0.0325 0.093 Uiso 1 1 calc R
C21 C 0.1338(6) 0.2079(4) 0.1412(7) 0.061(3) Uani 1 1 d .
H21 H 0.0921 0.1905 0.1746 0.073 Uiso 1 1 calc R
C22 C 0.1945(5) 0.2418(3) 0.1760(5) 0.0403(18) Uani 1 1 d .
H22 H 0.1986 0.2441 0.2336 0.048 Uiso 1 1 calc R
C23 C 0.4222(4) 0.3113(4) 0.1091(4) 0.0374(17) Uani 1 1 d .
H23A H 0.4313 0.2651 0.1010 0.045 Uiso 1 1 calc R
H23B H 0.4125 0.3307 0.0551 0.045 Uiso 1 1 calc R
C24 C 0.5000 0.3410(5) 0.1467(7) 0.037(2) Uani 1 2 d S
H24A H 0.5000 0.3338 0.2062 0.045 Uiso 1 2 calc SR
H24B H 0.5000 0.3876 0.1370 0.045 Uiso 1 2 calc SR
P2 P 0.0000 0.1867(2) 0.3656(3) 0.0854(9) Uani 1 2 d S
F1 F 0.0000 0.1355(5) 0.4354(5) 0.0854(9) Uani 1 2 d S
F2 F 0.0000 0.2379(5) 0.2960(5) 0.0854(9) Uani 1 2 d S
F3 F 0.0000 0.1321(5) 0.2976(5) 0.0854(9) Uani 1 2 d S
F4 F 0.0000 0.2411(5) 0.4337(5) 0.0854(9) Uani 1 2 d S
F5 F 0.1000(5) 0.1895(3) 0.3645(4) 0.0854(9) Uani 1 1 d .
B1 B 0.5000 -0.0588(6) 0.2667(7) 0.032(3) Uani 1 2 d S
HB1 H 0.5000 -0.106(5) 0.272(6) 0.038 Uiso 1 2 d S
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N2 W1 S2 84.52(13) . .
N2 W1 S2 84.52(13) . 4_655
S2 W1 S2 100.95(10) . 4_655
N2 W1 N3 81.4(2) . .
S2 W1 N3 88.55(16) . .
S2 W1 N3 162.22(16) 4_655 .
N2 W1 N3 81.4(2) . 4_655
S2 W1 N3 162.21(16) . 4_655
S2 W1 N3 88.56(16) 4_655 4_655
N3 W1 N3 78.6(3) . 4_655
N2 W1 S1 165.7(2) . .
S2 W1 S1 104.36(6) . .
S2 W1 S1 104.36(6) 4_655 .
N3 W1 S1 87.51(16) . .
N3 W1 S1 87.52(16) 4_655 .
N2 W1 Cu1 137.26(12) . .
S2 W1 Cu1 52.75(5) . .
S2 W1 Cu1 102.61(5) 4_655 .
N3 W1 Cu1 95.12(15) . .
N3 W1 Cu1 139.97(16) 4_655 .
S1 W1 Cu1 52.55(5) . .
N2 W1 Cu1 137.26(12) . 4_655
S2 W1 Cu1 102.61(5) . 4_655
S2 W1 Cu1 52.75(5) 4_655 4_655
N3 W1 Cu1 139.97(16) . 4_655
N3 W1 Cu1 95.12(15) 4_655 4_655
S1 W1 Cu1 52.55(5) . 4_655
Cu1 W1 Cu1 64.54(4) . 4_655
S2 Cu1 S3 123.54(8) . .
S2 Cu1 S1 110.72(9) . .
S3 Cu1 S1 125.73(9) . .
S2 Cu1 W1 54.46(5) . .
S3 Cu1 W1 171.15(7) . .
S1 Cu1 W1 57.31(7) . .
S2 Cu1 Cu1 98.50(6) . 4_655
S3 Cu1 Cu1 116.55(6) . 4_655
S1 Cu1 Cu1 50.76(5) . 4_655
W1 Cu1 Cu1 57.73(2) . 4_655
Cu1 S1 Cu1 78.47(9) . 4_655
Cu1 S1 W1 70.15(7) . .
Cu1 S1 W1 70.15(7) 4_655 .
Cu1 S2 W1 72.79(6) . .
P1 S3 Cu1 100.76(9) . .
C17 P1 C11 110.5(4) . .
C17 P1 C23 105.8(4) . .
C11 P1 C23 107.1(4) . .
C17 P1 S3 113.5(3) . .
C11 P1 S3 107.8(3) . .
C23 P1 S3 111.9(3) . .
C5 N1 N2 108.7(8) . .
C5 N1 B1 131.1(8) . .
N2 N1 B1 120.1(8) . .
C7 N2 N1 104.0(8) . .
C7 N2 W1 134.8(7) . .
N1 N2 W1 121.2(6) . .
C9 N3 N4 106.0(6) . 4_655
C9 N3 W1 133.3(5) . .
N4 N3 W1 120.6(4) 4_655 .
C2 N4 N3 109.4(6) . 4_655
C2 N4 B1 129.7(6) . .
N3 N4 B1 120.9(6) 4_655 .
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 . .
N4 C2 C3 107.6(6) . .
N4 C2 C1 122.9(7) . .
C3 C2 C1 129.4(7) . .
C9 C3 C2 106.9(7) 4_655 .
C9 C3 H3 126.5 4_655 .
C2 C3 H3 126.5 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 C4 H4D 109.5 . .
H4A C4 H4D 141.1 . .
H4B C4 H4D 56.3 . .
H4C C4 H4D 56.3 . .
C5 C4 H4E 109.5 . .
H4A C4 H4E 56.3 . .
H4B C4 H4E 141.1 . .
H4C C4 H4E 56.3 . .
H4D C4 H4E 109.5 . .
C5 C4 H4F 109.5 . .
H4A C4 H4F 56.3 . .
H4B C4 H4F 56.3 . .
H4C C4 H4F 141.1 . .
H4D C4 H4F 109.5 . .
H4E C4 H4F 109.5 . .
N1 C5 C6 109.2(9) . .
N1 C5 C4 121.6(10) . .
C6 C5 C4 129.2(10) . .
C5 C6 C7 105.6(9) . .
C5 C6 H6 127.2 . .
C7 C6 H6 127.2 . .
N2 C7 C6 112.5(10) . .
N2 C7 C8 122.4(10) . .
C6 C7 C8 125.1(10) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 C3 110.1(7) . 4_655
N3 C9 C10 124.8(7) . .
C3 C9 C10 125.1(7) 4_655 .
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 . .
C16 C11 C12 118.7(7) . .
C16 C11 P1 122.6(7) . .
C12 C11 P1 118.6(6) . .
C13 C12 C11 120.6(9) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.3(10) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C15 C14 C13 119.2(9) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C16 C15 C14 120.4(10) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 121.6(10) . .
C15 C16 H16 119.2 . .
C11 C16 H16 119.2 . .
C18 C17 C22 119.7(8) . .
C18 C17 P1 119.9(7) . .
C22 C17 P1 120.4(6) . .
C17 C18 C19 120.3(9) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 119.6(10) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 118.6(10) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C22 C21 C20 121.8(10) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C17 119.6(9) . .
C21 C22 H22 120.2 . .
C17 C22 H22 120.2 . .
C24 C23 P1 113.0(5) . .
C24 C23 H23A 109.0 . .
P1 C23 H23A 109.0 . .
C24 C23 H23B 109.0 . .
P1 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C23 C24 C23 110.8(8) . 4_655
C23 C24 H24A 109.5 . .
C23 C24 H24A 109.5 4_655 .
C23 C24 H24B 109.5 . .
C23 C24 H24B 109.5 4_655 .
H24A C24 H24B 108.1 . .
F2 P2 F1 179.9(6) . .
F2 P2 F3 88.9(5) . .
F1 P2 F3 91.2(5) . .
F2 P2 F4 91.3(5) . .
F1 P2 F4 88.6(5) . .
F3 P2 F4 179.8(6) . .
F2 P2 F5 88.1(3) . .
F1 P2 F5 91.9(3) . .
F3 P2 F5 91.0(3) . .
F4 P2 F5 89.0(3) . .
F2 P2 F5 88.1(3) . 4
F1 P2 F5 91.9(3) . 4
F3 P2 F5 91.0(3) . 4
F4 P2 F5 89.0(3) . 4
F5 P2 F5 175.7(6) . 4
N4 B1 N4 109.2(8) . 4_655
N4 B1 N1 109.1(6) . .
N4 B1 N1 109.1(6) 4_655 .
N4 B1 HB1 110(3) . .
N4 B1 HB1 110(3) 4_655 .
N1 B1 HB1 110(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N2 2.232(8) .
W1 S2 2.2346(19) .
W1 S2 2.2346(19) 4_655
W1 N3 2.278(6) .
W1 N3 2.278(6) 4_655
W1 S1 2.347(3) .
W1 Cu1 2.6232(9) .
W1 Cu1 2.6232(9) 4_655
Cu1 S2 2.186(2) .
Cu1 S3 2.193(2) .
Cu1 S1 2.214(2) .
Cu1 Cu1 2.8009(19) 4_655
S1 Cu1 2.214(2) 4_655
S3 P1 2.001(3) .
P1 C17 1.800(8) .
P1 C11 1.801(7) .
P1 C23 1.813(7) .
N1 C5 1.341(14) .
N1 N2 1.417(11) .
N1 B1 1.515(15) .
N2 C7 1.334(13) .
N3 C9 1.355(9) .
N3 N4 1.383(8) 4_655
N4 C2 1.348(9) .
N4 N3 1.383(8) 4_655
N4 B1 1.513(9) .
C1 C2 1.496(11) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 C3 1.383(12) .
C3 C9 1.359(12) 4_655
C3 H3 0.9400 .
C4 C5 1.522(16) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C4 H4E 0.9700 .
C4 H4F 0.9700 .
C5 C6 1.358(16) .
C6 C7 1.365(16) .
C6 H6 0.9400 .
C7 C8 1.547(16) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 C3 1.359(12) 4_655
C9 C10 1.504(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C16 1.373(12) .
C11 C12 1.385(12) .
C12 C13 1.374(12) .
C12 H12 0.9400 .
C13 C14 1.398(15) .
C13 H13 0.9400 .
C14 C15 1.382(16) .
C14 H14 0.9400 .
C15 C16 1.347(13) .
C15 H15 0.9400 .
C16 H16 0.9400 .
C17 C18 1.374(12) .
C17 C22 1.390(11) .
C18 C19 1.395(14) .
C18 H18 0.9400 .
C19 C20 1.367(16) .
C19 H19 0.9400 .
C20 C21 1.410(16) .
C20 H20 0.9400 .
C21 C22 1.332(12) .
C21 H21 0.9400 .
C22 H22 0.9400 .
C23 C24 1.528(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 C23 1.528(9) 4_655
C24 H24A 0.9800 .
C24 H24B 0.9800 .
P2 F2 1.552(10) .
P2 F1 1.555(10) .
P2 F3 1.583(10) .
P2 F4 1.582(10) .
P2 F5 1.619(8) .
P2 F5 1.619(8) 4
B1 N4 1.513(9) 4_655
B1 HB1 0.98(10) .
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 0.000 0.031 -0.038 162 28 ' '
2 0.000 -0.031 0.462 162 28 ' '
3 0.500 0.469 0.462 162 28 ' '
4 0.500 0.531 0.962 162 28 ' '
