#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:59:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347131.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_4347131
loop_
_publ_author_name
'Zhao, Xin'
'Zhou, Feng'
'Liu, Quan'
'Chen, Qiu-Fang'
'Yang, Jun-Yi'
'Zhang, Wen-Hua'
'Song, Ying-Lin'
'Lang, Jian-Ping'
_publ_section_title
;
 Diverse Tp*-Capped W-Cu-S Clusters from One-Pot Assembly Involving in
 Situ Thiolation of Phosphines.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1861
_journal_page_last               1871
_journal_paper_doi               10.1021/acs.inorgchem.5b02765
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C58 H72 B2 Cl4 Cu6 N12 P2 S8 W2'
_chemical_formula_sum            'C58 H72 B2 Cl4 Cu6 N12 P2 S8 W2'
_chemical_formula_weight         2168.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-19 # Formatted by publCIF

;
_cell_angle_alpha                101.059(4)
_cell_angle_beta                 99.450(4)
_cell_angle_gamma                108.508(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8352(6)
_cell_length_b                   13.1013(7)
_cell_length_c                   14.2767(6)
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.5530
_cell_measurement_theta_min      3.6100
_cell_volume                     1999.06(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.280
_diffrn_reflns_theta_min         2.870
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.854
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      1.801
_exptl_crystal_description       prism
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+0.1384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7947
_reflns_number_total             10476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02765_si_002.cif
_cod_data_source_block           Compound6
_cod_original_cell_volume        1999.06(18)
_cod_database_code               4347131
_publcif_datablock.id            {121c37f3-c399-4668-955a-68f707833442}
_shelx_shelxl_version_number     2014/7
_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   0.444
_shelx_estimated_absorpt_t_max   0.793
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
W1 W 0.82522(2) 0.69444(2) 0.22462(2) 0.02740(7) Uani 1 1 d . .
Cu1 Cu 0.62581(5) 0.72951(6) 0.15033(5) 0.03686(16) Uani 1 1 d . .
Cu2 Cu 0.61792(6) 0.52957(6) 0.21154(5) 0.03860(17) Uani 1 1 d . .
Cu3 Cu 0.70334(6) 0.74590(6) 0.35483(5) 0.03967(17) Uani 1 1 d . .
S1 S 0.78409(11) 0.85671(11) 0.26516(10) 0.0340(3) Uani 1 1 d . .
S2 S 0.67382(11) 0.58666(11) 0.08471(10) 0.0358(3) Uani 1 1 d . .
S3 S 0.77160(13) 0.60549(12) 0.34506(11) 0.0382(3) Uani 1 1 d . .
S4 S 0.42991(13) 0.40988(13) 0.18206(12) 0.0449(4) Uani 1 1 d . .
Cl1 Cl 0.46302(13) 0.75664(15) 0.09048(13) 0.0569(4) Uani 1 1 d . .
Cl2 Cl 0.59966(16) 0.79516(15) 0.45348(13) 0.0621(5) Uani 1 1 d . .
P1 P 0.42765(14) 0.31115(12) 0.27368(11) 0.0389(3) Uani 1 1 d . .
B1 B 1.1148(6) 0.7416(6) 0.1962(5) 0.0400(15) Uani 1 1 d . .
H1 H 1.200(5) 0.751(5) 0.188(4) 0.048 Uiso 1 1 d . U
N1 N 1.0498(4) 0.7893(3) 0.1249(3) 0.0330(10) Uani 1 1 d . .
N2 N 0.9292(3) 0.7798(3) 0.1217(3) 0.0306(9) Uani 1 1 d . .
N3 N 1.1174(4) 0.7984(4) 0.3003(4) 0.0406(11) Uani 1 1 d . .
N4 N 1.0099(4) 0.7883(4) 0.3316(3) 0.0355(10) Uani 1 1 d . .
N5 N 1.0431(4) 0.6172(4) 0.1741(4) 0.0376(11) Uani 1 1 d . .
N6 N 0.9257(4) 0.5775(4) 0.1855(3) 0.0368(10) Uani 1 1 d . .
C1 C 1.2188(5) 0.8692(6) 0.0469(5) 0.0574(18) Uani 1 1 d . .
H1A H 1.2752 0.9247 0.1050 0.086 Uiso 1 1 calc R U
H1B H 1.2259 0.8981 -0.0104 0.086 Uiso 1 1 calc R U
H1C H 1.2386 0.8021 0.0384 0.086 Uiso 1 1 calc R U
C2 C 1.0907(5) 0.8423(4) 0.0588(4) 0.0368(12) Uani 1 1 d . .
C3 C 0.9959(5) 0.8660(5) 0.0101(4) 0.0376(12) Uani 1 1 d . .
H3 H 0.9981 0.9021 -0.0409 0.045 Uiso 1 1 calc R U
C4 C 0.8975(4) 0.8272(4) 0.0496(4) 0.0312(11) Uani 1 1 d . .
C5 C 0.7781(5) 0.8400(5) 0.0203(4) 0.0426(14) Uani 1 1 d . .
H5A H 0.7134 0.7671 -0.0034 0.064 Uiso 1 1 calc R U
H5B H 0.7802 0.8783 -0.0316 0.064 Uiso 1 1 calc R U
H5C H 0.7624 0.8832 0.0765 0.064 Uiso 1 1 calc R U
C6 C 1.3463(5) 0.8959(7) 0.3662(7) 0.085(3) Uani 1 1 d . .
H6A H 1.4000 0.9588 0.4203 0.127 Uiso 1 1 calc R U
H6B H 1.3522 0.9150 0.3044 0.127 Uiso 1 1 calc R U
H6C H 1.3709 0.8321 0.3678 0.127 Uiso 1 1 calc R U
C7 C 1.2149(5) 0.8672(6) 0.3760(5) 0.0554(18) Uani 1 1 d . .
C8 C 1.1718(6) 0.8988(6) 0.4538(5) 0.0584(18) Uani 1 1 d . .
H8 H 1.2194 0.9457 0.5156 0.070 Uiso 1 1 calc R U
C9 C 1.0446(5) 0.8499(5) 0.4267(4) 0.0449(14) Uani 1 1 d . .
C10 C 0.9600(6) 0.8586(6) 0.4921(4) 0.0576(18) Uani 1 1 d . .
H10A H 0.8988 0.8847 0.4616 0.086 Uiso 1 1 calc R U
H10B H 1.0067 0.9110 0.5549 0.086 Uiso 1 1 calc R U
H10C H 0.9197 0.7860 0.5022 0.086 Uiso 1 1 calc R U
C11 C 1.2008(6) 0.5457(6) 0.1164(6) 0.069(2) Uani 1 1 d . .
H11A H 1.2096 0.5846 0.0652 0.103 Uiso 1 1 calc R U
H11B H 1.2064 0.4731 0.0942 0.103 Uiso 1 1 calc R U
H11C H 1.2655 0.5887 0.1751 0.103 Uiso 1 1 calc R U
C12 C 1.0776(5) 0.5311(5) 0.1394(5) 0.0447(14) Uani 1 1 d . .
C13 C 0.9819(5) 0.4344(5) 0.1301(5) 0.0461(15) Uani 1 1 d . .
H13 H 0.9800 0.3614 0.1075 0.055 Uiso 1 1 calc R U
C14 C 0.8888(5) 0.4639(5) 0.1600(4) 0.0412(13) Uani 1 1 d . .
C15 C 0.7702(5) 0.3847(5) 0.1640(5) 0.0517(16) Uani 1 1 d . .
H15A H 0.7515 0.4094 0.2262 0.078 Uiso 1 1 calc R U
H15B H 0.7750 0.3113 0.1581 0.078 Uiso 1 1 calc R U
H15C H 0.7060 0.3814 0.1103 0.078 Uiso 1 1 calc R U
C16 C 0.4961(5) 0.2083(5) 0.2390(4) 0.0424(14) Uani 1 1 d . .
C17 C 0.5110(5) 0.1826(5) 0.1450(5) 0.0457(15) Uani 1 1 d . .
H17 H 0.4868 0.2193 0.0994 0.055 Uiso 1 1 calc R U
C18 C 0.5610(5) 0.1037(6) 0.1173(6) 0.0583(19) Uani 1 1 d . .
H18 H 0.5684 0.0853 0.0523 0.070 Uiso 1 1 calc R U
C19 C 0.6007(6) 0.0510(6) 0.1840(7) 0.070(2) Uani 1 1 d . .
H19 H 0.6374 -0.0012 0.1653 0.084 Uiso 1 1 calc R U
C20 C 0.5859(7) 0.0757(7) 0.2765(7) 0.076(2) Uani 1 1 d . .
H20 H 0.6108 0.0390 0.3218 0.091 Uiso 1 1 calc R U
C21 C 0.5343(7) 0.1547(6) 0.3057(6) 0.066(2) Uani 1 1 d . .
H21 H 0.5253 0.1717 0.3705 0.079 Uiso 1 1 calc R U
C22 C 0.2671(5) 0.2382(5) 0.2686(4) 0.0403(13) Uani 1 1 d . .
C23 C 0.2223(6) 0.1262(5) 0.2665(5) 0.0484(15) Uani 1 1 d . .
H23 H 0.2756 0.0862 0.2676 0.058 Uiso 1 1 calc R U
C24 C 0.0987(6) 0.0723(5) 0.2626(5) 0.0544(17) Uani 1 1 d . .
H24 H 0.0690 -0.0032 0.2628 0.065 Uiso 1 1 calc R U
C25 C 0.0208(6) 0.1305(6) 0.2583(5) 0.0516(16) Uani 1 1 d . .
H25 H -0.0633 0.0942 0.2533 0.062 Uiso 1 1 calc R U
C26 C 0.0650(6) 0.2405(6) 0.2614(5) 0.0579(18) Uani 1 1 d . .
H26 H 0.0111 0.2800 0.2609 0.069 Uiso 1 1 calc R U
C27 C 0.1876(5) 0.2965(5) 0.2652(5) 0.0528(16) Uani 1 1 d . .
H27 H 0.2161 0.3722 0.2654 0.063 Uiso 1 1 calc R U
C28 C 0.5089(6) 0.3843(5) 0.4001(4) 0.0480(15) Uani 1 1 d . .
H28A H 0.5037 0.3295 0.4389 0.058 Uiso 1 1 calc R U
H28B H 0.5958 0.4213 0.4024 0.058 Uiso 1 1 calc R U
C29 C 0.4615(6) 0.4702(5) 0.4477(4) 0.0510(16) Uani 1 1 d . .
H29A H 0.3757 0.4337 0.4490 0.061 Uiso 1 1 calc R U
H29B H 0.4645 0.5248 0.4089 0.061 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
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
N4 W1 N6 79.37(16) . .
N4 W1 N2 81.10(16) . .
N6 W1 N2 80.75(15) . .
N4 W1 S2 162.54(12) . .
N6 W1 S2 86.73(12) . .
N2 W1 S2 86.31(11) . .
N4 W1 S1 86.66(11) . .
N6 W1 S1 161.04(12) . .
N2 W1 S1 84.50(10) . .
S2 W1 S1 104.21(5) . .
N4 W1 S3 86.29(12) . .
N6 W1 S3 87.95(12) . .
N2 W1 S3 164.39(10) . .
S2 W1 S3 103.86(5) . .
S1 W1 S3 103.99(5) . .
N4 W1 Cu1 139.39(11) . .
N6 W1 Cu1 139.08(12) . .
N2 W1 Cu1 91.63(10) . .
S2 W1 Cu1 52.54(4) . .
S1 W1 Cu1 52.79(4) . .
S3 W1 Cu1 103.95(4) . .
N4 W1 Cu3 93.18(12) . .
N6 W1 Cu3 140.46(12) . .
N2 W1 Cu3 136.87(10) . .
S2 W1 Cu3 104.28(4) . .
S1 W1 Cu3 52.41(4) . .
S3 W1 Cu3 52.66(4) . .
Cu1 W1 Cu3 65.46(2) . .
N4 W1 Cu2 138.48(12) . .
N6 W1 Cu2 93.40(11) . .
N2 W1 Cu2 138.51(10) . .
S2 W1 Cu2 52.25(4) . .
S1 W1 Cu2 105.55(4) . .
S3 W1 Cu2 52.42(4) . .
Cu1 W1 Cu2 66.32(2) . .
Cu3 W1 Cu2 66.78(2) . .
Cl1 Cu1 S2 123.77(7) . .
Cl1 Cu1 S1 124.13(6) . .
S2 Cu1 S1 110.95(5) . .
Cl1 Cu1 W1 179.46(6) . .
S2 Cu1 W1 56.05(4) . .
S1 Cu1 W1 56.17(3) . .
Cl1 Cu1 Cu3 122.33(6) . .
S2 Cu1 Cu3 100.53(5) . .
S1 Cu1 Cu3 49.72(4) . .
W1 Cu1 Cu3 57.429(19) . .
Cl1 Cu1 Cu2 122.35(6) . .
S2 Cu1 Cu2 49.02(4) . .
S1 Cu1 Cu2 100.75(4) . .
W1 Cu1 Cu2 57.125(19) . .
Cu3 Cu1 Cu2 60.96(2) . .
S4 Cu2 S2 116.03(6) . .
S4 Cu2 S3 133.14(7) . .
S2 Cu2 S3 110.81(6) . .
S4 Cu2 W1 168.62(5) . .
S2 Cu2 W1 55.78(4) . .
S3 Cu2 W1 55.96(4) . .
S4 Cu2 Cu1 112.35(5) . .
S2 Cu2 Cu1 49.06(4) . .
S3 Cu2 Cu1 98.89(5) . .
W1 Cu2 Cu1 56.554(18) . .
S4 Cu2 Cu3 121.96(5) . .
S2 Cu2 Cu3 98.76(4) . .
S3 Cu2 Cu3 48.97(4) . .
W1 Cu2 Cu3 56.479(19) . .
Cu1 Cu2 Cu3 58.88(2) . .
Cl2 Cu3 S1 120.03(7) . .
Cl2 Cu3 S3 128.23(7) . .
S1 Cu3 S3 110.92(5) . .
Cl2 Cu3 W1 175.51(6) . .
S1 Cu3 W1 56.10(4) . .
S3 Cu3 W1 56.05(4) . .
Cl2 Cu3 Cu1 118.96(6) . .
S1 Cu3 Cu1 50.01(4) . .
S3 Cu3 Cu1 99.88(5) . .
W1 Cu3 Cu1 57.113(19) . .
Cl2 Cu3 Cu2 124.17(6) . .
S1 Cu3 Cu2 100.30(4) . .
S3 Cu3 Cu2 48.83(4) . .
W1 Cu3 Cu2 56.737(19) . .
Cu1 Cu3 Cu2 60.16(2) . .
Cu3 S1 Cu1 80.26(5) . .
Cu3 S1 W1 71.49(4) . .
Cu1 S1 W1 71.04(4) . .
Cu2 S2 Cu1 81.91(5) . .
Cu2 S2 W1 71.97(5) . .
Cu1 S2 W1 71.41(4) . .
Cu2 S3 Cu3 82.20(5) . .
Cu2 S3 W1 71.62(5) . .
Cu3 S3 W1 71.29(5) . .
P1 S4 Cu2 108.22(8) . .
C28 P1 C16 104.9(3) . .
C28 P1 C22 109.2(3) . .
C16 P1 C22 108.4(3) . .
C28 P1 S4 114.5(2) . .
C16 P1 S4 113.2(2) . .
C22 P1 S4 106.4(2) . .
N1 B1 N5 108.6(5) . .
N1 B1 N3 108.6(4) . .
N5 B1 N3 109.5(5) . .
N1 B1 H1 111(3) . .
N5 B1 H1 107(3) . .
N3 B1 H1 111(3) . .
C2 N1 N2 110.0(4) . .
C2 N1 B1 129.9(4) . .
N2 N1 B1 120.2(4) . .
C4 N2 N1 105.7(4) . .
C4 N2 W1 133.4(3) . .
N1 N2 W1 120.9(3) . .
C7 N3 N4 108.3(5) . .
C7 N3 B1 129.9(5) . .
N4 N3 B1 121.7(4) . .
C9 N4 N3 106.6(4) . .
C9 N4 W1 133.0(4) . .
N3 N4 W1 120.2(3) . .
C12 N5 N6 109.9(4) . .
C12 N5 B1 128.6(5) . .
N6 N5 B1 121.4(4) . .
C14 N6 N5 106.5(4) . .
C14 N6 W1 132.3(4) . .
N5 N6 W1 120.9(3) . .
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 107.7(4) . .
N1 C2 C1 122.9(5) . .
C3 C2 C1 129.4(6) . .
C2 C3 C4 107.2(5) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N2 C4 C3 109.4(4) . .
N2 C4 C5 126.0(5) . .
C3 C4 C5 124.5(5) . .
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 108.5(5) . .
C8 C7 C6 129.6(6) . .
N3 C7 C6 121.9(7) . .
C7 C8 C9 108.0(6) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
N4 C9 C8 108.6(6) . .
N4 C9 C10 125.5(5) . .
C8 C9 C10 125.9(6) . .
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 107.5(5) . .
N5 C12 C11 123.6(6) . .
C13 C12 C11 128.9(5) . .
C12 C13 C14 107.4(5) . .
C12 C13 H13 126.3 . .
C14 C13 H13 126.3 . .
N6 C14 C13 108.6(5) . .
N6 C14 C15 126.3(5) . .
C13 C14 C15 125.0(5) . .
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 . .
C17 C16 C21 119.0(6) . .
C17 C16 P1 119.8(5) . .
C21 C16 P1 121.3(5) . .
C18 C17 C16 120.4(7) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.9(7) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 118.9(7) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 C21 121.1(8) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C16 C21 C20 119.7(7) . .
C16 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C27 119.6(6) . .
C23 C22 P1 121.7(5) . .
C27 C22 P1 118.7(5) . .
C22 C23 C24 120.5(6) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 119.4(6) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C26 C25 C24 120.0(6) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 121.9(6) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C22 C27 C26 118.6(6) . .
C22 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C29 C28 P1 114.5(4) . .
C29 C28 H28A 108.6 . .
P1 C28 H28A 108.6 . .
C29 C28 H28B 108.6 . .
P1 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C28 C29 C29 110.5(7) . 2_666
C28 C29 H29A 109.5 . .
C29 C29 H29A 109.5 2_666 .
C28 C29 H29B 109.5 . .
C29 C29 H29B 109.5 2_666 .
H29A C29 H29B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N4 2.258(4) .
W1 N6 2.263(4) .
W1 N2 2.297(4) .
W1 S2 2.3089(13) .
W1 S1 2.3171(13) .
W1 S3 2.3185(14) .
W1 Cu1 2.6381(6) .
W1 Cu3 2.6474(7) .
W1 Cu2 2.6553(7) .
Cu1 Cl1 2.1399(14) .
Cu1 S2 2.2092(15) .
Cu1 S1 2.2216(15) .
Cu1 Cu3 2.8577(10) .
Cu1 Cu2 2.8954(10) .
Cu2 S4 2.1934(16) .
Cu2 S2 2.2079(16) .
Cu2 S3 2.2174(16) .
Cu2 Cu3 2.9184(10) .
Cu3 Cl2 2.1510(16) .
Cu3 S1 2.2122(16) .
Cu3 S3 2.2223(15) .
S4 P1 2.006(2) .
P1 C28 1.812(6) .
P1 C16 1.813(6) .
P1 C22 1.818(6) .
B1 N1 1.520(8) .
B1 N5 1.521(8) .
B1 N3 1.520(9) .
B1 H1 1.01(6) .
N1 C2 1.340(7) .
N1 N2 1.385(5) .
N2 C4 1.360(6) .
N3 C7 1.368(7) .
N3 N4 1.392(6) .
N4 C9 1.360(7) .
N5 C12 1.352(7) .
N5 N6 1.370(6) .
N6 C14 1.365(7) .
C1 C2 1.490(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 C3 1.373(7) .
C3 C4 1.373(7) .
C3 H3 0.9400 .
C4 C5 1.478(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 C7 1.517(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 C8 1.344(10) .
C8 C9 1.389(8) .
C8 H8 0.9400 .
C9 C10 1.491(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C12 1.507(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 C13 1.372(8) .
C13 C14 1.382(7) .
C13 H13 0.9400 .
C14 C15 1.475(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 C17 1.374(8) .
C16 C21 1.385(9) .
C17 C18 1.371(8) .
C17 H17 0.9400 .
C18 C19 1.385(11) .
C18 H18 0.9400 .
C19 C20 1.351(11) .
C19 H19 0.9400 .
C20 C21 1.392(9) .
C20 H20 0.9400 .
C21 H21 0.9400 .
C22 C23 1.386(8) .
C22 C27 1.387(8) .
C23 C24 1.394(8) .
C23 H23 0.9400 .
C24 C25 1.371(9) .
C24 H24 0.9400 .
C25 C26 1.358(9) .
C25 H25 0.9400 .
C26 C27 1.390(8) .
C26 H26 0.9400 .
C27 H27 0.9400 .
C28 C29 1.509(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C29 1.525(12) 2_666
C29 H29A 0.9800 .
C29 H29B 0.9800 .
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 0.500 0.500 231 39 ' '
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{121c37f3-c399-4668-955a-68f707833442} y y y
loop_
_publcif_info_cif.paper_type
E
