#------------------------------------------------------------------------------
#$Date: 2023-07-12 01:02:25 +0300 (Wed, 12 Jul 2023) $
#$Revision: 285157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131874.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_7131874
loop_
_publ_author_name
'Brocha Silalahi, Rhone P.'
'Chiu, Tzu-Hao'
'Liang, Hao'
'Kahlal, Samia'
'Saillard, Jean-Yves'
'Liu, Chen-Wei'
_publ_section_title
;
 A heteroleptic fused bi-cuboctahedral Cu21S2 cluster
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02936K
_journal_year                    2023
_chemical_formula_sum            'C129 H192 Cu21 F12 N9 P2 S20'
_chemical_formula_weight         4134.38
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.3556(7)
_cell_length_b                   17.3556(7)
_cell_length_c                   29.8314(19)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.35
_cell_volume                     7781.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         1.517
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.460
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0985P)²+51.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3843
_reflns_number_total             5354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02936k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7781.9(8)
_cod_database_code               7131874
_shelx_shelxl_version_number     2018/3
_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   0.601
_shelx_estimated_absorpt_t_max   0.743
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.17023(6) 0.33948(6) 0.67292(2) 0.0350(3) Uani 1 1 d . . . . .
Cu2 Cu -0.18979(6) 0.48021(7) 0.67651(2) 0.0380(3) Uani 1 1 d . . . . .
Cu3 Cu -0.21861(6) 0.38566(6) 0.60096(3) 0.0354(3) Uani 1 1 d . . . . .
Cu4 Cu -0.28272(4) 0.43455(8) 0.750000 0.0278(3) Uani 1 2 d S T P . .
S1 S -0.19776(12) 0.20555(12) 0.64788(5) 0.0343(4) Uani 1 1 d . . . . .
S2 S -0.26600(12) 0.25621(12) 0.56436(5) 0.0335(4) Uani 1 1 d . . . . .
S3 S -0.12951(12) 0.52420(12) 0.75135(5) 0.0314(4) Uani 1 1 d . . . . .
S4 S -0.333333 0.333333 0.68482(8) 0.0237(5) Uani 1 3 d S T P . .
P1 P 0.333333 0.666667 0.750000 0.075(2) Uani 1 6 d S T P . .
P2 P 0.000000 0.000000 0.500000 0.082(2) Uani 1 6 d S T P . .
F3 F 0.000000 0.000000 0.4506(7) 0.242(13) Uani 1 3 d S T P B .
F1 F 0.2851(7) 0.5793(7) 0.7710(4) 0.068(3) Uani 0.5 1 d . . P A -1
F2 F 0.3810(8) 0.7514(7) 0.7094(4) 0.069(3) Uani 0.5 1 d . . P A -1
F4 F -0.046(4) 0.049(4) 0.4914(11) 0.239(15) Uani 0.6667 1 d . . P B -1
N1 N -0.2279(6) 0.1274(5) 0.5693(2) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.0141(5) 0.5070(3) 0.750000 0.0330(18) Uani 1 2 d S T P . .
C1 C -0.2295(5) 0.1918(5) 0.5915(2) 0.0381(17) Uani 1 1 d . . . . .
C2 C -0.1814(7) 0.0797(7) 0.5866(3) 0.066(3) Uani 1 1 d . . . . .
H2A H -0.156095 0.062653 0.561247 0.079 Uiso 1 1 calc R U . . .
H2B H -0.132297 0.119041 0.606904 0.079 Uiso 1 1 calc R U . . .
C3 C -0.2465(7) 0.0004(7) 0.6106(3) 0.070(3) Uani 1 1 d . . . . .
H3A H -0.294348 -0.040278 0.589958 0.084 Uiso 1 1 calc R U . . .
H3B H -0.273621 0.017092 0.635162 0.084 Uiso 1 1 calc R U . . .
C4 C -0.1953(10) -0.0478(8) 0.6306(4) 0.093(4) Uani 1 1 d . . . . .
H4A H -0.239208 -0.106888 0.642637 0.112 Uiso 1 1 calc R U . . .
H4B H -0.161620 -0.056787 0.606364 0.112 Uiso 1 1 calc R U . . .
C5 C -0.1307(8) 0.0092(9) 0.6683(5) 0.102(5) Uani 1 1 d . . . . .
H5A H -0.076462 0.057740 0.654977 0.154 Uiso 1 1 calc R U . . .
H5B H -0.115471 -0.028072 0.686654 0.154 Uiso 1 1 calc R U . . .
H5C H -0.159268 0.034072 0.687082 0.154 Uiso 1 1 calc R U . . .
C6 C -0.2710(6) 0.0975(6) 0.5239(2) 0.050(2) Uani 1 1 d . . . . .
H6A H -0.299607 0.031899 0.521818 0.060 Uiso 1 1 calc R U . . .
H6B H -0.317974 0.113555 0.520564 0.060 Uiso 1 1 calc R U . . .
C7 C -0.2050(7) 0.1389(6) 0.4866(3) 0.056(2) Uani 1 1 d . . . . .
H7A H -0.158789 0.121705 0.489440 0.067 Uiso 1 1 calc R U . . .
H7B H -0.175407 0.204536 0.488994 0.067 Uiso 1 1 calc R U . . .
C8 C -0.2496(6) 0.1099(6) 0.4407(3) 0.057(2) Uani 1 1 d . . . . .
H8A H -0.294495 0.128916 0.437965 0.068 Uiso 1 1 calc R U . . .
H8B H -0.204012 0.141692 0.417275 0.068 Uiso 1 1 calc R U . . .
C9 C -0.2941(9) 0.0124(7) 0.4312(3) 0.081(3) Uani 1 1 d . . . . .
H9A H -0.251724 -0.008545 0.436103 0.121 Uiso 1 1 calc R U . . .
H9B H -0.314619 0.001210 0.400061 0.121 Uiso 1 1 calc R U . . .
H9C H -0.345079 -0.019478 0.451366 0.121 Uiso 1 1 calc R U . . .
C10 C -0.0823(7) 0.4588(3) 0.750000 0.0276(18) Uani 1 2 d S TU P . .
C11 C 0.0659(5) 0.4608(5) 0.7485(2) 0.0377(16) Uani 1 1 d . . . . .
H11A H 0.035053 0.405597 0.766532 0.045 Uiso 1 1 calc R U . . .
H11B H 0.125014 0.499327 0.762226 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0785(5) 0.4373(5) 0.7012(2) 0.0409(17) Uani 1 1 d . . . . .
H12A H 0.020141 0.408158 0.685801 0.049 Uiso 1 1 calc R U . . .
H12B H 0.118049 0.492959 0.684777 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1175(7) 0.3767(7) 0.6985(3) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.171264 0.400673 0.717679 0.070 Uiso 1 1 calc R U . . .
H13B H 0.135621 0.374701 0.667287 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0480(10) 0.2795(7) 0.7145(4) 0.092(4) Uani 1 1 d . . . . .
H14A H 0.033628 0.280727 0.746116 0.138 Uiso 1 1 calc R U . . .
H14B H 0.073498 0.240667 0.710676 0.138 Uiso 1 1 calc R U . . .
H14C H -0.006280 0.256724 0.696437 0.138 Uiso 1 1 calc R U . . .
C15 C -0.1046(4) 0.4554(4) 0.6395(2) 0.0301(14) Uani 1 1 d . . . . .
C16 C -0.0338(5) 0.5039(5) 0.6228(2) 0.0323(15) Uani 1 1 d . . . . .
C17 C 0.0496(5) 0.5605(5) 0.6005(2) 0.0319(14) Uani 1 1 d . . . . .
C18 C 0.1247(5) 0.6234(5) 0.6239(2) 0.0410(17) Uani 1 1 d . . . . .
H18 H 0.121125 0.630981 0.655197 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2038(5) 0.6743(5) 0.6016(3) 0.0465(19) Uani 1 1 d . . . . .
H19 H 0.255036 0.715744 0.617769 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2091(5) 0.6655(5) 0.5563(3) 0.0454(19) Uani 1 1 d . . . . .
H20 H 0.263589 0.701894 0.541079 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1354(5) 0.6039(5) 0.5327(2) 0.0460(19) Uani 1 1 d . . . . .
H21 H 0.139283 0.597642 0.501319 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0566(5) 0.5518(5) 0.5547(2) 0.0384(16) Uani 1 1 d . . . . .
H22 H 0.006247 0.509177 0.538386 0.046 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'
Cu Cu 0.3201 1.2651 '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'
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'
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
C15 Cu1 S1 126.07(18) . . ?
C15 Cu1 S3 114.87(19) . 6_566 ?
S1 Cu1 S3 105.88(7) . 6_566 ?
C15 Cu1 Cu3 52.04(19) . . ?
S1 Cu1 Cu3 96.36(5) . . ?
S3 Cu1 Cu3 157.16(6) 6_566 . ?
C15 Cu1 Cu2 50.46(19) . . ?
S1 Cu1 Cu2 155.76(6) . . ?
S3 Cu1 Cu2 95.12(5) 6_566 . ?
Cu3 Cu1 Cu2 62.05(3) . . ?
C15 Cu1 Cu2 141.2(2) . 3_455 ?
S1 Cu1 Cu2 55.45(5) . 3_455 ?
S3 Cu1 Cu2 98.56(5) 6_566 3_455 ?
Cu3 Cu1 Cu2 89.69(4) . 3_455 ?
Cu2 Cu1 Cu2 110.21(5) . 3_455 ?
C15 Cu1 S4 99.0(2) . . ?
S1 Cu1 S4 108.28(6) . . ?
S3 Cu1 S4 98.77(7) 6_566 . ?
Cu3 Cu1 S4 68.71(5) . . ?
Cu2 Cu1 S4 55.47(3) . . ?
Cu2 Cu1 S4 54.87(3) 3_455 . ?
C15 Cu1 Cu4 133.81(18) . 3_455 ?
S1 Cu1 Cu4 98.94(5) . 3_455 ?
S3 Cu1 Cu4 51.69(5) 6_566 3_455 ?
Cu3 Cu1 Cu4 120.39(4) . 3_455 ?
Cu2 Cu1 Cu4 84.49(4) . 3_455 ?
Cu2 Cu1 Cu4 55.81(2) 3_455 3_455 ?
S4 Cu1 Cu4 51.75(5) . 3_455 ?
C15 Cu2 S1 113.14(19) . 2_565 ?
C15 Cu2 S3 108.61(19) . . ?
S1 Cu2 S3 106.48(7) 2_565 . ?
C15 Cu2 S4 106.85(19) . . ?
S1 Cu2 S4 115.18(6) 2_565 . ?
S3 Cu2 S4 106.23(7) . . ?
C15 Cu2 Cu4 142.25(19) . . ?
S1 Cu2 Cu4 104.43(5) 2_565 . ?
S3 Cu2 Cu4 54.76(5) . . ?
S4 Cu2 Cu4 57.49(6) . . ?
C15 Cu2 Cu1 48.97(19) . . ?
S1 Cu2 Cu1 156.19(5) 2_565 . ?
S3 Cu2 Cu1 95.41(5) . . ?
S4 Cu2 Cu1 65.68(3) . . ?
Cu4 Cu2 Cu1 95.73(4) . . ?
C15 Cu2 Cu3 49.77(18) . . ?
S1 Cu2 Cu3 98.96(5) 2_565 . ?
S3 Cu2 Cu3 152.40(6) . . ?
S4 Cu2 Cu3 71.22(6) . . ?
Cu4 Cu2 Cu3 128.63(5) . . ?
Cu1 Cu2 Cu3 57.94(3) . . ?
C15 Cu2 Cu1 144.14(19) . 2_565 ?
S1 Cu2 Cu1 52.70(5) 2_565 2_565 ?
S3 Cu2 Cu1 107.16(5) . 2_565 ?
S4 Cu2 Cu1 64.77(3) . 2_565 ?
Cu4 Cu2 Cu1 65.26(3) . 2_565 ?
Cu1 Cu2 Cu1 129.45(5) . 2_565 ?
Cu3 Cu2 Cu1 96.63(4) . 2_565 ?
C15 Cu3 S2 128.1(2) . . ?
C15 Cu3 S2 112.3(2) . 2_565 ?
S2 Cu3 S2 112.15(9) . 2_565 ?
C15 Cu3 Cu1 49.87(18) . . ?
S2 Cu3 Cu1 96.14(6) . . ?
S2 Cu3 Cu1 150.25(6) 2_565 . ?
C15 Cu3 Cu2 49.20(18) . . ?
S2 Cu3 Cu2 151.76(6) . . ?
S2 Cu3 Cu2 90.26(5) 2_565 . ?
Cu1 Cu3 Cu2 60.01(3) . . ?
C15 Cu3 Cu3 141.60(18) . 3_455 ?
S2 Cu3 Cu3 49.23(5) . 3_455 ?
S2 Cu3 Cu3 99.42(5) 2_565 3_455 ?
Cu1 Cu3 Cu3 92.03(4) . 3_455 ?
Cu2 Cu3 Cu3 112.32(3) . 3_455 ?
C15 Cu3 Cu3 129.47(19) . 2_565 ?
S2 Cu3 Cu3 100.21(5) . 2_565 ?
S2 Cu3 Cu3 48.28(5) 2_565 2_565 ?
Cu1 Cu3 Cu3 119.66(3) . 2_565 ?
Cu2 Cu3 Cu3 81.60(4) . 2_565 ?
Cu3 Cu3 Cu3 60.0 3_455 2_565 ?
S3 Cu4 S3 108.79(10) . 5_456 ?
S3 Cu4 S4 111.87(4) . . ?
S3 Cu4 S4 110.19(4) 5_456 . ?
S3 Cu4 S4 110.19(4) . 4_556 ?
S3 Cu4 S4 111.86(4) 5_456 4_556 ?
S4 Cu4 S4 103.92(8) . 4_556 ?
S3 Cu4 Cu2 58.70(4) . . ?
S3 Cu4 Cu2 102.25(5) 5_456 . ?
S4 Cu4 Cu2 59.90(4) . . ?
S4 Cu4 Cu2 145.78(4) 4_556 . ?
S3 Cu4 Cu2 102.25(5) . 5_456 ?
S3 Cu4 Cu2 58.70(4) 5_456 5_456 ?
S4 Cu4 Cu2 145.78(4) . 5_456 ?
S4 Cu4 Cu2 59.90(4) 4_556 5_456 ?
Cu2 Cu4 Cu2 149.39(6) . 5_456 ?
S3 Cu4 Cu4 155.59(5) . 2_565 ?
S3 Cu4 Cu4 95.61(5) 5_456 2_565 ?
S4 Cu4 Cu4 57.75(3) . 2_565 ?
S4 Cu4 Cu4 57.75(3) 4_556 2_565 ?
Cu2 Cu4 Cu4 117.56(3) . 2_565 ?
Cu2 Cu4 Cu4 89.69(3) 5_456 2_565 ?
S3 Cu4 Cu4 95.61(5) . 3_455 ?
S3 Cu4 Cu4 155.59(5) 5_456 3_455 ?
S4 Cu4 Cu4 57.75(3) . 3_455 ?
S4 Cu4 Cu4 57.75(3) 4_556 3_455 ?
Cu2 Cu4 Cu4 89.69(3) . 3_455 ?
Cu2 Cu4 Cu4 117.56(3) 5_456 3_455 ?
Cu4 Cu4 Cu4 60.0 2_565 3_455 ?
S3 Cu4 Cu1 105.15(5) . 2_565 ?
S3 Cu4 Cu1 52.91(4) 5_456 2_565 ?
S4 Cu4 Cu1 63.02(3) . 2_565 ?
S4 Cu4 Cu1 144.62(3) 4_556 2_565 ?
Cu2 Cu4 Cu1 58.93(3) . 2_565 ?
Cu2 Cu4 Cu1 111.17(3) 5_456 2_565 ?
Cu4 Cu4 Cu1 89.82(3) 2_565 2_565 ?
Cu4 Cu4 Cu1 120.76(3) 3_455 2_565 ?
S3 Cu4 Cu1 52.90(4) . 6_566 ?
S3 Cu4 Cu1 105.15(5) 5_456 6_566 ?
S4 Cu4 Cu1 144.62(3) . 6_566 ?
S4 Cu4 Cu1 63.02(3) 4_556 6_566 ?
Cu2 Cu4 Cu1 111.17(3) . 6_566 ?
Cu2 Cu4 Cu1 58.93(3) 5_456 6_566 ?
Cu4 Cu4 Cu1 120.76(3) 2_565 6_566 ?
Cu4 Cu4 Cu1 89.82(3) 3_455 6_566 ?
Cu1 Cu4 Cu1 145.86(6) 2_565 6_566 ?
C1 S1 Cu1 110.4(3) . . ?
C1 S1 Cu2 96.4(3) . 3_455 ?
Cu1 S1 Cu2 71.85(6) . 3_455 ?
C1 S2 Cu3 110.4(3) . . ?
C1 S2 Cu3 102.6(2) . 3_455 ?
Cu3 S2 Cu3 82.49(7) . 3_455 ?
C10 S3 Cu4 109.0(3) . . ?
C10 S3 Cu1 92.32(11) . 6_566 ?
Cu4 S3 Cu1 75.41(5) . 6_566 ?
C10 S3 Cu2 92.54(14) . . ?
Cu4 S3 Cu2 66.54(5) . . ?
Cu1 S3 Cu2 141.10(9) 6_566 . ?
Cu4 S4 Cu4 64.51(6) . 3_455 ?
Cu4 S4 Cu4 64.51(6) . 2_565 ?
Cu4 S4 Cu4 64.51(6) 3_455 2_565 ?
Cu4 S4 Cu2 62.61(3) . . ?
Cu4 S4 Cu2 95.12(4) 3_455 . ?
Cu4 S4 Cu2 127.02(8) 2_565 . ?
Cu4 S4 Cu2 127.02(8) . 3_455 ?
Cu4 S4 Cu2 62.62(3) 3_455 3_455 ?
Cu4 S4 Cu2 95.13(4) 2_565 3_455 ?
Cu2 S4 Cu2 119.053(18) . 3_455 ?
Cu4 S4 Cu2 95.13(4) . 2_565 ?
Cu4 S4 Cu2 127.02(8) 3_455 2_565 ?
Cu4 S4 Cu2 62.62(3) 2_565 2_565 ?
Cu2 S4 Cu2 119.052(18) . 2_565 ?
Cu2 S4 Cu2 119.052(18) 3_455 2_565 ?
Cu4 S4 Cu1 65.22(3) . 2_565 ?
Cu4 S4 Cu1 129.72(7) 3_455 2_565 ?
Cu4 S4 Cu1 94.56(4) 2_565 2_565 ?
Cu2 S4 Cu1 60.36(3) . 2_565 ?
Cu2 S4 Cu1 167.07(10) 3_455 2_565 ?
Cu2 S4 Cu1 58.84(3) 2_565 2_565 ?
Cu4 S4 Cu1 129.72(7) . 3_455 ?
Cu4 S4 Cu1 94.56(4) 3_455 3_455 ?
Cu4 S4 Cu1 65.22(3) 2_565 3_455 ?
Cu2 S4 Cu1 167.08(10) . 3_455 ?
Cu2 S4 Cu1 58.84(3) 3_455 3_455 ?
Cu2 S4 Cu1 60.36(3) 2_565 3_455 ?
Cu1 S4 Cu1 118.42(2) 2_565 3_455 ?
Cu4 S4 Cu1 94.56(4) . . ?
Cu4 S4 Cu1 65.22(3) 3_455 . ?
Cu4 S4 Cu1 129.72(7) 2_565 . ?
Cu2 S4 Cu1 58.84(3) . . ?
Cu2 S4 Cu1 60.36(3) 3_455 . ?
Cu2 S4 Cu1 167.07(10) 2_565 . ?
Cu1 S4 Cu1 118.42(2) 2_565 . ?
Cu1 S4 Cu1 118.42(2) 3_455 . ?
F1 P1 F2 162.0(6) . . ?
F4 P2 F3 100.2(14) . 7_556 ?
F4 P2 F3 79.8(14) . . ?
F3 P2 F3 180.0 7_556 . ?
C1 N1 C2 122.8(7) . . ?
C1 N1 C6 121.9(7) . . ?
C2 N1 C6 115.3(6) . . ?
C10 N2 C11 121.9(4) . . ?
C10 N2 C11 121.9(4) . 6_566 ?
C11 N2 C11 116.2(8) . 6_566 ?
N1 C1 S2 119.0(5) . . ?
N1 C1 S1 117.5(6) . . ?
S2 C1 S1 123.5(4) . . ?
C3 C2 N1 108.2(9) . . ?
C2 C3 C4 107.7(9) . . ?
C5 C4 C3 110.5(10) . . ?
C7 C6 N1 111.9(8) . . ?
C6 C7 C8 111.6(8) . . ?
C9 C8 C7 115.6(8) . . ?
N2 C10 S3 114.7(3) . 6_566 ?
N2 C10 S3 114.7(3) . . ?
S3 C10 S3 130.7(6) 6_566 . ?
N2 C11 C12 112.5(5) . . ?
C13 C12 C11 114.2(6) . . ?
C12 C13 C14 111.0(8) . . ?
C16 C15 Cu1 141.1(6) . . ?
C16 C15 Cu2 132.0(6) . . ?
Cu1 C15 Cu2 80.6(2) . . ?
C16 C15 Cu3 121.7(5) . . ?
Cu1 C15 Cu3 78.1(2) . . ?
Cu2 C15 Cu3 81.0(2) . . ?
C15 C16 C17 177.1(7) . . ?
C22 C17 C18 118.6(7) . . ?
C22 C17 C16 119.6(6) . . ?
C18 C17 C16 121.9(6) . . ?
C19 C18 C17 120.1(7) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 120.1(7) . . ?
C22 C21 C20 119.9(7) . . ?
C21 C22 C17 120.8(7) . . ?
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
Cu1 C15 2.012(7) . ?
Cu1 S1 2.253(2) . ?
Cu1 S3 2.3526(17) 6_566 ?
Cu1 Cu3 2.5744(11) . ?
Cu1 Cu2 2.6309(13) . ?
Cu1 Cu2 2.6919(12) 3_455 ?
Cu1 S4 2.8016(10) . ?
Cu1 Cu4 2.8542(9) 3_455 ?
Cu2 C15 2.057(6) . ?
Cu2 S1 2.333(2) 2_565 ?
Cu2 S3 2.4213(18) . ?
Cu2 S4 2.5328(10) . ?
Cu2 Cu4 2.5995(8) . ?
Cu2 Cu3 2.6835(12) . ?
Cu3 C15 2.074(7) . ?
Cu3 S2 2.2512(19) . ?
Cu3 S2 2.2844(19) 2_565 ?
Cu3 Cu3 2.9905(16) 3_455 ?
Cu3 Cu3 2.9906(16) 2_565 ?
Cu4 S3 2.3143(19) . ?
Cu4 S3 2.3143(19) 5_456 ?
Cu4 S4 2.4688(19) . ?
Cu4 S4 2.4688(19) 4_556 ?
Cu4 Cu4 2.635(2) 2_565 ?
Cu4 Cu4 2.635(2) 3_455 ?
S1 C1 1.750(7) . ?
S2 C1 1.735(8) . ?
S3 C10 1.700(5) . ?
P1 F1 1.457(10) . ?
P1 F2 1.761(11) . ?
P2 F4 1.446(15) . ?
P2 F3 1.47(2) 7_556 ?
P2 F3 1.47(2) . ?
N1 C1 1.311(10) . ?
N1 C2 1.507(13) . ?
N1 C6 1.508(10) . ?
N2 C10 1.449(13) . ?
N2 C11 1.477(8) . ?
N2 C11 1.477(9) 6_566 ?
C2 C3 1.459(14) . ?
C3 C4 1.608(16) . ?
C4 C5 1.546(17) . ?
C6 C7 1.499(13) . ?
C7 C8 1.530(11) . ?
C8 C9 1.494(13) . ?
C11 C12 1.516(10) . ?
C12 C13 1.512(11) . ?
C13 C14 1.578(15) . ?
C15 C16 1.197(9) . ?
C16 C17 1.442(9) . ?
C17 C22 1.386(9) . ?
C17 C18 1.398(10) . ?
C18 C19 1.376(11) . ?
C19 C20 1.367(11) . ?
C20 C21 1.381(11) . ?
C21 C22 1.372(10) . ?
