#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:59:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347132.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_4347132
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
'C132 H130 B4 Cl Cu12 N24 P6 S24 W4, F6 P, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C133.5 H133 B4 Cl4 Cu12 F6 N24 O0 P7 S24 W4'
_chemical_formula_weight         4856.78
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-27 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.4883(3)
_cell_length_b                   18.4883(3)
_cell_length_c                   46.7635(15)
_cell_measurement_reflns_used    18748
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      29.9360
_cell_measurement_theta_min      3.4650
_cell_volume                     13843.0(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      285(2)
_diffrn_detector_area_resol_mean 10.4471
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            34425
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.084
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.373
_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            black
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             7131
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0475
_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)+(0.0849P)²+162.0904P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4973
_reflns_number_total             6293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02765_si_002.cif
_cod_data_source_block           Compound7
_cod_original_cell_volume        13843.0(6)
_cod_original_formula_sum
'C133.50 H133 B4 Cl4 Cu12 F6 N24 O0 P7 S24 W4'
_cod_database_code               4347132
_publcif_datablock.id            {1ca2fa55-b5ad-4ef6-b52e-b224027af6a3}
_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   0.360
_shelx_estimated_absorpt_t_max   0.628
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_refinement_flags_occupancy
W1 W 0.6667 0.3333 0.19423(2) 0.04118(16) Uani 1 3 d S T P
W2 W 0.6667 0.3333 0.01768(2) 0.03474(15) Uani 1 3 d S T P
Cu1 Cu 0.62174(6) 0.22697(6) 0.15044(2) 0.0476(2) Uani 1 1 d . . .
Cu2 Cu 0.56156(5) 0.25933(6) 0.06156(2) 0.0435(2) Uani 1 1 d . . .
P1 P 0.47828(12) 0.10100(12) 0.10517(4) 0.0420(4) Uani 1 1 d . . .
P2 P 0.3333 0.6667 0.1667 0.0589(13) Uani 1 6 d S T P
S1 S 0.74173(12) 0.27808(12) 0.17385(4) 0.0456(4) Uani 1 1 d . . .
S2 S 0.62906(11) 0.20625(11) 0.03828(4) 0.0408(4) Uani 1 1 d . . .
S3 S 0.59570(13) 0.13348(14) 0.11670(4) 0.0506(5) Uani 1 1 d . . .
S4 S 0.46224(12) 0.19790(12) 0.09446(4) 0.0458(4) Uani 1 1 d . . .
F1 F 0.3753(5) 0.6292(5) 0.14733(14) 0.109(2) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 0.1054(2) 0.100(2) Uani 0.5 3 d S T P
N1 N 0.6367(5) 0.2454(5) 0.25568(14) 0.0567(17) Uani 1 1 d . . .
N2 N 0.6222(4) 0.2273(4) 0.22685(13) 0.0491(15) Uani 1 1 d . . .
N3 N 0.6978(4) 0.4360(4) -0.01519(12) 0.0422(13) Uani 1 1 d . . .
N4 N 0.6977(4) 0.4214(4) -0.04384(12) 0.0481(15) Uani 1 1 d . . .
C1 C 0.6207(11) 0.1717(9) 0.3025(2) 0.111(5) Uani 1 1 d . . .
C2 C 0.6126(7) 0.1740(6) 0.27081(19) 0.068(2) Uani 1 1 d . . .
C3 C 0.5825(6) 0.1105(6) 0.25152(19) 0.066(2) Uani 1 1 d . . .
H3 H 0.5610 0.0542 0.2557 0.079 Uiso 1 1 calc R U .
C4 C 0.5895(5) 0.1448(5) 0.22441(18) 0.0537(19) Uani 1 1 d . . .
C5 C 0.5590(7) 0.0946(6) 0.19765(19) 0.070(3) Uani 1 1 d . . .
H5A H 0.5122 0.0979 0.1903 0.105 Uiso 1 1 calc R U .
H5B H 0.5422 0.0374 0.2017 0.105 Uiso 1 1 calc R U .
H5C H 0.6030 0.1162 0.1837 0.105 Uiso 1 1 calc R U .
C6 C 0.7298(11) 0.4971(8) -0.0907(2) 0.111(5) Uani 1 1 d . . .
H6A H 0.7740 0.4875 -0.0966 0.167 Uiso 1 1 calc R U .
H6B H 0.7419 0.5515 -0.0969 0.167 Uiso 1 1 calc R U .
H6C H 0.6781 0.4555 -0.0990 0.167 Uiso 1 1 calc R U .
C7 C 0.7228(6) 0.4923(6) -0.05905(18) 0.061(2) Uani 1 1 d . . .
C8 C 0.7404(6) 0.5549(5) -0.03954(17) 0.058(2) Uani 1 1 d . . .
H8 H 0.7597 0.6108 -0.0437 0.069 Uiso 1 1 calc R U .
C9 C 0.7240(5) 0.5191(5) -0.01247(16) 0.0471(17) Uani 1 1 d . . .
C10 C 0.7342(7) 0.5657(6) 0.01394(19) 0.070(3) Uani 1 1 d . . .
H10A H 0.6838 0.5377 0.0250 0.105 Uiso 1 1 calc R U .
H10B H 0.7456 0.6211 0.0093 0.105 Uiso 1 1 calc R U .
H10C H 0.7798 0.5690 0.0248 0.105 Uiso 1 1 calc R U .
C11 C 0.4073(5) 0.0429(5) 0.13393(16) 0.0469(17) Uani 1 1 d . . .
C12 C 0.3668(5) 0.0739(5) 0.15015(18) 0.056(2) Uani 1 1 d . . .
H12 H 0.3705 0.1244 0.1452 0.067 Uiso 1 1 calc R U .
C13 C 0.3207(6) 0.0305(6) 0.1737(2) 0.067(2) Uani 1 1 d . . .
H13 H 0.2942 0.0521 0.1849 0.081 Uiso 1 1 calc R U .
C14 C 0.3140(6) -0.0455(6) 0.1808(2) 0.070(3) Uani 1 1 d . . .
H14 H 0.2833 -0.0748 0.1967 0.084 Uiso 1 1 calc R U .
C15 C 0.3515(6) -0.0768(6) 0.1647(2) 0.072(3) Uani 1 1 d . . .
H15 H 0.3458 -0.1282 0.1695 0.087 Uiso 1 1 calc R U .
C16 C 0.3985(6) -0.0342(6) 0.14127(19) 0.062(2) Uani 1 1 d . . .
H16 H 0.4244 -0.0568 0.1303 0.075 Uiso 1 1 calc R U .
C17 C 0.4484(5) 0.0285(5) 0.07568(16) 0.0484(17) Uani 1 1 d . . .
C18 C 0.3690(7) -0.0011(6) 0.0639(2) 0.075(3) Uani 1 1 d . . .
H18 H 0.3328 0.0145 0.0719 0.090 Uiso 1 1 calc R U .
C19 C 0.3440(8) -0.0530(7) 0.0404(3) 0.094(4) Uani 1 1 d . . .
H19 H 0.2911 -0.0723 0.0327 0.113 Uiso 1 1 calc R U .
C20 C 0.3963(10) -0.0759(7) 0.0285(2) 0.095(4) Uani 1 1 d . . .
H20 H 0.3792 -0.1116 0.0128 0.115 Uiso 1 1 calc R U .
C21 C 0.4735(9) -0.0468(7) 0.0396(3) 0.095(4) Uani 1 1 d . . .
H21 H 0.5097 -0.0616 0.0311 0.114 Uiso 1 1 calc R U .
C22 C 0.4997(7) 0.0049(6) 0.0633(2) 0.072(3) Uani 1 1 d . . .
H22 H 0.5527 0.0235 0.0708 0.087 Uiso 1 1 calc R U .
B1 B 0.6667 0.3333 0.2677(3) 0.055(4) Uani 1 3 d DS T P
H1B1 H 0.6667 0.3333 0.2923(5) 0.083 Uiso 1 3 d DS U P
B2 B 0.6667 0.3333 -0.0555(3) 0.048(3) Uani 1 3 d DS T P
H1B2 H 0.6667 0.3333 -0.0800(5) 0.072 Uiso 1 3 d DS U P
C23 C 0.707(4) 0.763(4) -0.0748(11) 0.100(2) Uani 0.25 1 d . . P
H23A H 0.7257 0.7277 -0.0841 0.120 Uiso 0.25 1 calc R U P
H23B H 0.6492 0.7407 -0.0800 0.120 Uiso 0.25 1 calc R U P
Cl2 Cl 0.7112(9) 0.7501(9) -0.0378(3) 0.100(2) Uani 0.25 1 d . . P
Cl3 Cl 0.7532(8) 0.8429(12) -0.0863(4) 0.131(6) Uani 0.25 1 d . . P
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'
O O 0.0106 0.0060 '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'
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'
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 N2 80.4(2) . 2_655
N2 W1 N2 80.4(2) . 3_665
N2 W1 N2 80.4(2) 2_655 3_665
N2 W1 S1 86.23(17) . .
N2 W1 S1 86.55(17) 2_655 .
N2 W1 S1 162.65(17) 3_665 .
N2 W1 S1 86.55(17) . 3_665
N2 W1 S1 162.65(17) 2_655 3_665
N2 W1 S1 86.22(17) 3_665 3_665
S1 W1 S1 104.04(5) . 3_665
N2 W1 S1 162.64(17) . 2_655
N2 W1 S1 86.22(17) 2_655 2_655
N2 W1 S1 86.55(17) 3_665 2_655
S1 W1 S1 104.04(5) . 2_655
S1 W1 S1 104.04(5) 3_665 2_655
N2 W1 Cu1 138.76(17) . 3_665
N2 W1 Cu1 138.54(17) 2_655 3_665
N2 W1 Cu1 91.96(17) 3_665 3_665
S1 W1 Cu1 105.39(5) . 3_665
S1 W1 Cu1 52.37(5) 3_665 3_665
S1 W1 Cu1 52.51(5) 2_655 3_665
N2 W1 Cu1 91.96(17) . .
N2 W1 Cu1 138.76(17) 2_655 .
N2 W1 Cu1 138.54(17) 3_665 .
S1 W1 Cu1 52.37(5) . .
S1 W1 Cu1 52.51(5) 3_665 .
S1 W1 Cu1 105.39(5) 2_655 .
Cu1 W1 Cu1 67.42(3) 3_665 .
N2 W1 Cu1 138.54(17) . 2_655
N2 W1 Cu1 91.96(17) 2_655 2_655
N2 W1 Cu1 138.76(17) 3_665 2_655
S1 W1 Cu1 52.50(5) . 2_655
S1 W1 Cu1 105.39(5) 3_665 2_655
S1 W1 Cu1 52.37(5) 2_655 2_655
Cu1 W1 Cu1 67.42(3) 3_665 2_655
Cu1 W1 Cu1 67.42(3) . 2_655
N3 W2 N3 79.6(2) 3_665 2_655
N3 W2 N3 79.6(2) 3_665 .
N3 W2 N3 79.6(2) 2_655 .
N3 W2 S2 86.66(16) 3_665 .
N3 W2 S2 87.18(15) 2_655 .
N3 W2 S2 162.39(16) . .
N3 W2 S2 87.18(15) 3_665 2_655
N3 W2 S2 162.39(16) 2_655 2_655
N3 W2 S2 86.66(16) . 2_655
S2 W2 S2 103.73(5) . 2_655
N3 W2 S2 162.39(16) 3_665 3_665
N3 W2 S2 86.66(16) 2_655 3_665
N3 W2 S2 87.18(15) . 3_665
S2 W2 S2 103.73(5) . 3_665
S2 W2 S2 103.73(5) 2_655 3_665
N3 W2 Cu2 92.23(15) 3_665 2_655
N3 W2 Cu2 139.15(15) 2_655 2_655
N3 W2 Cu2 138.59(16) . 2_655
S2 W2 Cu2 52.22(5) . 2_655
S2 W2 Cu2 52.22(5) 2_655 2_655
S2 W2 Cu2 105.38(5) 3_665 2_655
N3 W2 Cu2 139.15(15) 3_665 3_665
N3 W2 Cu2 138.59(16) 2_655 3_665
N3 W2 Cu2 92.23(15) . 3_665
S2 W2 Cu2 105.38(5) . 3_665
S2 W2 Cu2 52.22(5) 2_655 3_665
S2 W2 Cu2 52.22(5) 3_665 3_665
Cu2 W2 Cu2 67.84(3) 2_655 3_665
N3 W2 Cu2 138.59(16) 3_665 .
N3 W2 Cu2 92.23(15) 2_655 .
N3 W2 Cu2 139.15(15) . .
S2 W2 Cu2 52.22(5) . .
S2 W2 Cu2 105.38(5) 2_655 .
S2 W2 Cu2 52.22(5) 3_665 .
Cu2 W2 Cu2 67.84(3) 2_655 .
Cu2 W2 Cu2 67.84(3) 3_665 .
S3 Cu1 S1 117.80(8) . .
S3 Cu1 S1 130.58(8) . 3_665
S1 Cu1 S1 109.60(10) . 3_665
S3 Cu1 W1 172.33(7) . .
S1 Cu1 W1 55.28(5) . .
S1 Cu1 W1 55.24(5) 3_665 .
S3 Cu1 Cl1 83.17(16) . .
S1 Cu1 Cl1 101.29(10) . .
S1 Cu1 Cl1 101.15(10) 3_665 .
W1 Cu1 Cl1 101.05(16) . .
S3 Cu1 Cu1 130.86(6) . 3_665
S1 Cu1 Cu1 98.69(6) . 3_665
S1 Cu1 Cu1 48.09(6) 3_665 3_665
W1 Cu1 Cu1 56.288(17) . 3_665
Cl1 Cu1 Cu1 56.90(12) . 3_665
S3 Cu1 Cu1 122.82(7) . 2_655
S1 Cu1 Cu1 48.24(6) . 2_655
S1 Cu1 Cu1 98.57(6) 3_665 2_655
W1 Cu1 Cu1 56.289(17) . 2_655
Cl1 Cu1 Cu1 56.90(12) . 2_655
Cu1 Cu1 Cu1 60.001(1) 3_665 2_655
S2 Cu2 S2 109.24(9) 3_665 .
S2 Cu2 S4 120.30(8) 3_665 .
S2 Cu2 S4 128.08(8) . .
S2 Cu2 Cl1 100.17(11) 3_665 .
S2 Cu2 Cl1 100.17(11) . .
S4 Cu2 Cl1 86.21(17) . .
S2 Cu2 W2 55.01(5) 3_665 .
S2 Cu2 W2 55.01(5) . .
S4 Cu2 W2 172.85(7) . .
Cl1 Cu2 W2 99.77(16) . .
S2 Cu2 Cu2 98.11(5) 3_665 2_655
S2 Cu2 Cu2 47.60(5) . 2_655
S4 Cu2 Cu2 131.05(6) . 2_655
Cl1 Cu2 Cu2 56.08(13) . 2_655
W2 Cu2 Cu2 56.081(16) . 2_655
S2 Cu2 Cu2 47.60(5) 3_665 3_665
S2 Cu2 Cu2 98.10(5) . 3_665
S4 Cu2 Cu2 126.01(6) . 3_665
Cl1 Cu2 Cu2 56.08(13) . 3_665
W2 Cu2 Cu2 56.081(16) . 3_665
Cu2 Cu2 Cu2 60.0 2_655 3_665
C17 P1 C11 105.4(4) . .
C17 P1 S3 108.0(3) . .
C11 P1 S3 109.4(3) . .
C17 P1 S4 110.0(3) . .
C11 P1 S4 109.1(3) . .
S3 P1 S4 114.59(13) . .
F1 P2 F1 89.8(4) 3_565 2_665
F1 P2 F1 90.2(4) 3_565 14_455
F1 P2 F1 180.0 2_665 14_455
F1 P2 F1 180.0 3_565 15
F1 P2 F1 90.2(4) 2_665 15
F1 P2 F1 89.8(4) 14_455 15
F1 P2 F1 89.8(4) 3_565 .
F1 P2 F1 89.8(4) 2_665 .
F1 P2 F1 90.2(4) 14_455 .
F1 P2 F1 90.2(4) 15 .
F1 P2 F1 90.2(4) 3_565 13_565
F1 P2 F1 90.2(4) 2_665 13_565
F1 P2 F1 89.8(4) 14_455 13_565
F1 P2 F1 89.8(4) 15 13_565
F1 P2 F1 180.0 . 13_565
Cu1 S1 Cu1 83.68(8) . 2_655
Cu1 S1 W1 72.35(6) . .
Cu1 S1 W1 72.26(6) 2_655 .
Cu2 S2 Cu2 84.80(8) 2_655 .
Cu2 S2 W2 72.77(6) 2_655 .
Cu2 S2 W2 72.77(6) . .
P1 S3 Cu1 101.84(10) . .
P1 S4 Cu2 100.06(9) . .
Cu2 Cl1 Cu2 67.8(3) . 2_655
Cu2 Cl1 Cu2 67.8(3) . 3_665
Cu2 Cl1 Cu2 67.8(3) 2_655 3_665
Cu2 Cl1 Cu1 116.24(3) . 3_665
Cu2 Cl1 Cu1 174.72(7) 2_655 3_665
Cu2 Cl1 Cu1 110.03(3) 3_665 3_665
Cu2 Cl1 Cu1 110.03(3) . .
Cu2 Cl1 Cu1 116.24(3) 2_655 .
Cu2 Cl1 Cu1 174.72(7) 3_665 .
Cu1 Cl1 Cu1 66.2(2) 3_665 .
Cu2 Cl1 Cu1 174.71(7) . 2_655
Cu2 Cl1 Cu1 110.03(3) 2_655 2_655
Cu2 Cl1 Cu1 116.24(3) 3_665 2_655
Cu1 Cl1 Cu1 66.2(2) 3_665 2_655
Cu1 Cl1 Cu1 66.2(2) . 2_655
C2 N1 N2 110.0(7) . .
C2 N1 B1 127.3(8) . .
N2 N1 B1 122.3(8) . .
C4 N2 N1 106.4(6) . .
C4 N2 W1 133.3(5) . .
N1 N2 W1 120.0(5) . .
C9 N3 N4 106.1(6) . .
C9 N3 W2 132.3(5) . .
N4 N3 W2 121.4(5) . .
C7 N4 N3 111.0(6) . .
C7 N4 B2 127.4(8) . .
N3 N4 B2 121.5(7) . .
C3 C2 N1 106.7(8) . .
C3 C2 C1 129.6(10) . .
N1 C2 C1 123.7(10) . .
C2 C3 C4 107.8(8) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N2 C4 C3 109.2(8) . .
N2 C4 C5 126.7(7) . .
C3 C4 C5 124.0(8) . .
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 . .
N4 C7 C8 106.8(7) . .
N4 C7 C6 124.1(9) . .
C8 C7 C6 129.2(8) . .
C7 C8 C9 107.4(7) . .
C7 C8 H8 126.3 . .
C9 C8 H8 126.3 . .
N3 C9 C8 108.8(7) . .
N3 C9 C10 127.6(7) . .
C8 C9 C10 123.7(7) . .
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 C16 118.7(7) . .
C12 C11 P1 123.1(6) . .
C16 C11 P1 118.0(6) . .
C11 C12 C13 120.3(8) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 119.7(9) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.2(8) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 121.1(9) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C15 C16 C11 119.9(8) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C22 C17 C18 118.2(8) . .
C22 C17 P1 124.1(7) . .
C18 C17 P1 117.6(6) . .
C19 C18 C17 120.6(10) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C20 C19 C18 120.1(12) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C21 C20 C19 119.7(10) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 121.1(11) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C17 C22 C21 120.3(11) . .
C17 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
N1 B1 N1 107.5(6) 2_655 3_665
N1 B1 N1 107.5(6) 2_655 .
N1 B1 N1 107.5(6) 3_665 .
N1 B1 H1B1 111.4(6) 2_655 .
N1 B1 H1B1 111.4(6) 3_665 .
N1 B1 H1B1 111.4(6) . .
N4 B2 N4 108.0(6) 3_665 2_655
N4 B2 N4 108.0(6) 3_665 .
N4 B2 N4 108.0(6) 2_655 .
N4 B2 H1B2 110.9(5) 3_665 .
N4 B2 H1B2 110.9(5) 2_655 .
N4 B2 H1B2 110.9(5) . .
Cl3 C23 Cl2 118(4) . .
Cl3 C23 H23A 107.7 . .
Cl2 C23 H23A 107.7 . .
Cl3 C23 H23B 107.7 . .
Cl2 C23 H23B 107.7 . .
H23A C23 H23B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N2 2.288(6) .
W1 N2 2.288(6) 2_655
W1 N2 2.288(6) 3_665
W1 S1 2.3013(19) .
W1 S1 2.3013(19) 3_665
W1 S1 2.3013(19) 2_655
W1 Cu1 2.6679(10) 3_665
W1 Cu1 2.6680(10) .
W1 Cu1 2.6680(10) 2_655
W2 N3 2.281(6) 3_665
W2 N3 2.281(6) 2_655
W2 N3 2.281(6) .
W2 S2 2.3018(17) .
W2 S2 2.3018(18) 2_655
W2 S2 2.3018(17) 3_665
W2 Cu2 2.6834(9) 2_655
W2 Cu2 2.6834(9) 3_665
W2 Cu2 2.6835(9) .
Cu1 S3 2.208(2) .
Cu1 S1 2.217(2) .
Cu1 S1 2.223(2) 3_665
Cu1 Cl1 2.711(9) .
Cu1 Cu1 2.9615(16) 3_665
Cu1 Cu1 2.9615(16) 2_655
Cu2 S2 2.2206(19) 3_665
Cu2 S2 2.221(2) .
Cu2 S4 2.223(2) .
Cu2 Cl1 2.683(9) .
Cu2 Cu2 2.9947(15) 2_655
Cu2 Cu2 2.9947(15) 3_665
P1 C17 1.806(8) .
P1 C11 1.809(8) .
P1 S3 2.015(3) .
P1 S4 2.020(3) .
P2 F1 1.562(6) 3_565
P2 F1 1.562(6) 2_665
P2 F1 1.562(6) 14_455
P2 F1 1.562(6) 15
P2 F1 1.562(6) .
P2 F1 1.562(6) 13_565
S1 Cu1 2.222(2) 2_655
S2 Cu2 2.221(2) 2_655
Cl1 Cu2 2.683(9) 2_655
Cl1 Cu2 2.683(9) 3_665
Cl1 Cu1 2.711(9) 3_665
Cl1 Cu1 2.711(9) 2_655
N1 C2 1.362(11) .
N1 N2 1.383(9) .
N1 B1 1.538(9) .
N2 C4 1.335(10) .
N3 C9 1.366(10) .
N3 N4 1.367(8) .
N4 C7 1.353(10) .
N4 B2 1.531(8) .
C1 C2 1.493(14) .
C2 C3 1.359(14) .
C3 C4 1.394(11) .
C3 H3 0.9300 .
C4 C5 1.491(12) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.483(12) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.380(12) .
C8 C9 1.390(10) .
C8 H8 0.9300 .
C9 C10 1.464(11) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.377(11) .
C11 C16 1.394(11) .
C12 C13 1.380(12) .
C12 H12 0.9300 .
C13 C14 1.387(14) .
C13 H13 0.9300 .
C14 C15 1.333(14) .
C14 H14 0.9300 .
C15 C16 1.378(12) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.356(12) .
C17 C18 1.398(13) .
C18 C19 1.376(14) .
C18 H18 0.9300 .
C19 C20 1.355(18) .
C19 H19 0.9300 .
C20 C21 1.351(18) .
C20 H20 0.9300 .
C21 C22 1.385(14) .
C21 H21 0.9300 .
C22 H22 0.9300 .
B1 N1 1.538(9) 2_655
B1 N1 1.538(9) 3_665
B1 H1B1 1.15(2) .
B2 N4 1.531(8) 3_665
B2 N4 1.531(8) 2_655
B2 H1B2 1.15(2) .
C23 Cl3 1.40(5) .
C23 Cl2 1.75(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{1ca2fa55-b5ad-4ef6-b52e-b224027af6a3} y y y
loop_
_publcif_info_cif.paper_type
E
