#------------------------------------------------------------------------------
#$Date: 2022-11-22 12:37:24 +0200 (Tue, 22 Nov 2022) $
#$Revision: 279463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106200.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_8106200
loop_
_publ_author_name
'Tan, Yi Jiun'
'Yeo, Chien Ing'
'Halcovitch, Nathan R.'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of bis(μ 2-pyrrolidine-1-carbodithioato-κ 3
 S,S′:S;κ 3
 S:S:S′)-bis(tricyclohexylphosphane-P)-di-copper(I),
 C46H82Cu2N2P2S4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              513
_journal_page_last               515
_journal_paper_doi               10.1515/ncrs-2017-0406
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C46 H82 Cu2 N2 P2 S4'
_chemical_formula_sum            'C46 H82 Cu2 N2 P2 S4'
_chemical_formula_weight         980.39
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.3210(10)
_cell_angle_beta                 106.3080(10)
_cell_angle_gamma                99.312(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6189(2)
_cell_length_b                   12.2846(2)
_cell_length_c                   18.1744(2)
_cell_measurement_reflns_used    28593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3350
_cell_measurement_theta_min      2.5490
_cell_volume                     2415.65(7)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4607
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.647
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0248
_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)+(0.0346P)²+1.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9554
_reflns_number_total             10075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0406_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106200
_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   0.495
_shelx_estimated_absorpt_t_max   0.804
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37887(2) 0.67751(2) 0.19565(2) 0.01476(5) Uani 1 1 d . . . . .
Cu2 Cu 0.25867(2) 0.50466(2) 0.27472(2) 0.01404(5) Uani 1 1 d . . . . .
S1 S 0.16191(3) 0.60450(2) 0.17490(2) 0.01315(6) Uani 1 1 d . . . . .
S2 S 0.30616(3) 0.56556(3) 0.06661(2) 0.01568(7) Uani 1 1 d . . . . .
S3 S 0.47423(3) 0.56008(2) 0.27617(2) 0.01313(6) Uani 1 1 d . . . . .
S4 S 0.29599(3) 0.34516(2) 0.20530(2) 0.01375(6) Uani 1 1 d . . . . .
P1 P 0.48033(3) 0.85298(2) 0.22485(2) 0.01118(6) Uani 1 1 d . . . . .
P2 P 0.17179(3) 0.51897(3) 0.36781(2) 0.01129(6) Uani 1 1 d . . . . .
N1 N 0.09549(10) 0.43162(9) 0.05676(6) 0.0144(2) Uani 1 1 d . . . . .
N2 N 0.50598(10) 0.39946(9) 0.17479(6) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.17887(11) 0.52350(11) 0.09394(7) 0.0132(2) Uani 1 1 d . . . . .
C2 C -0.00783(12) 0.38684(12) 0.08375(8) 0.0182(3) Uani 1 1 d . . . . .
H2A H -0.0668 0.4373 0.0791 0.022 Uiso 1 1 calc R U . . .
H2B H 0.0215 0.3773 0.1387 0.022 Uiso 1 1 calc R U . . .
C3 C -0.06624(15) 0.27407(13) 0.02981(10) 0.0312(3) Uani 1 1 d . . . . .
H3A H -0.0965 0.2182 0.0584 0.037 Uiso 1 1 calc R U . . .
H3B H -0.1356 0.2813 -0.0143 0.037 Uiso 1 1 calc R U . . .
C4 C 0.03500(16) 0.23996(13) 0.00122(10) 0.0315(3) Uani 1 1 d . . . . .
H4A H 0.0010 0.1895 -0.0502 0.038 Uiso 1 1 calc R U . . .
H4B H 0.0855 0.2013 0.0386 0.038 Uiso 1 1 calc R U . . .
C5 C 0.11010(13) 0.34977(11) -0.00479(7) 0.0183(3) Uani 1 1 d . . . . .
H5A H 0.1973 0.3455 0.0047 0.022 Uiso 1 1 calc R U . . .
H5B H 0.0781 0.3696 -0.0568 0.022 Uiso 1 1 calc R U . . .
C6 C 0.43209(11) 0.43076(10) 0.21358(7) 0.0129(2) Uani 1 1 d . . . . .
C7 C 0.47548(13) 0.29293(11) 0.11917(8) 0.0192(3) Uani 1 1 d . . . . .
H7A H 0.3903 0.2793 0.0840 0.023 Uiso 1 1 calc R U . . .
H7B H 0.4855 0.2290 0.1468 0.023 Uiso 1 1 calc R U . . .
C8 C 0.56748(14) 0.31027(14) 0.07400(9) 0.0261(3) Uani 1 1 d . . . . .
H8A H 0.5348 0.3440 0.0278 0.031 Uiso 1 1 calc R U . . .
H8B H 0.5887 0.2385 0.0568 0.031 Uiso 1 1 calc R U . . .
C9 C 0.67864(13) 0.39053(14) 0.13335(9) 0.0254(3) Uani 1 1 d . . . . .
H9A H 0.7277 0.3499 0.1700 0.031 Uiso 1 1 calc R U . . .
H9B H 0.7317 0.4309 0.1071 0.031 Uiso 1 1 calc R U . . .
C10 C 0.62090(12) 0.47072(12) 0.17522(8) 0.0201(3) Uani 1 1 d . . . . .
H10A H 0.6744 0.5020 0.2292 0.024 Uiso 1 1 calc R U . . .
H10B H 0.6046 0.5332 0.1471 0.024 Uiso 1 1 calc R U . . .
C11 C 0.59368(11) 0.89390(10) 0.32407(7) 0.0136(2) Uani 1 1 d . . . . .
H11 H 0.6625 0.8552 0.3224 0.016 Uiso 1 1 calc R U . . .
C12 C 0.65160(12) 1.01932(11) 0.35035(7) 0.0174(3) Uani 1 1 d . . . . .
H12A H 0.5866 1.0619 0.3518 0.021 Uiso 1 1 calc R U . . .
H12B H 0.6907 1.0450 0.3120 0.021 Uiso 1 1 calc R U . . .
C13 C 0.74775(13) 1.04398(12) 0.43117(8) 0.0207(3) Uani 1 1 d . . . . .
H13A H 0.8175 1.0085 0.4285 0.025 Uiso 1 1 calc R U . . .
H13B H 0.7792 1.1260 0.4475 0.025 Uiso 1 1 calc R U . . .
C14 C 0.69306(14) 0.99941(12) 0.49135(8) 0.0220(3) Uani 1 1 d . . . . .
H14A H 0.7577 1.0127 0.5423 0.026 Uiso 1 1 calc R U . . .
H14B H 0.6286 1.0401 0.4978 0.026 Uiso 1 1 calc R U . . .
C15 C 0.63808(14) 0.87402(12) 0.46555(8) 0.0229(3) Uani 1 1 d . . . . .
H15A H 0.6007 0.8472 0.5044 0.027 Uiso 1 1 calc R U . . .
H15B H 0.7041 0.8330 0.4634 0.027 Uiso 1 1 calc R U . . .
C16 C 0.54075(13) 0.84839(11) 0.38558(7) 0.0174(3) Uani 1 1 d . . . . .
H16A H 0.4707 0.8830 0.3889 0.021 Uiso 1 1 calc R U . . .
H16B H 0.5102 0.7662 0.3695 0.021 Uiso 1 1 calc R U . . .
C21 C 0.38760(11) 0.96245(10) 0.21276(7) 0.0131(2) Uani 1 1 d . . . . .
H21 H 0.4429 1.0360 0.2173 0.016 Uiso 1 1 calc R U . . .
C22 C 0.29320(12) 0.93166(11) 0.13062(7) 0.0165(2) Uani 1 1 d . . . . .
H22A H 0.3368 0.9270 0.0911 0.020 Uiso 1 1 calc R U . . .
H22B H 0.2409 0.8570 0.1248 0.020 Uiso 1 1 calc R U . . .
C23 C 0.21251(12) 1.01827(12) 0.11629(8) 0.0186(3) Uani 1 1 d . . . . .
H23A H 0.2637 1.0912 0.1167 0.022 Uiso 1 1 calc R U . . .
H23B H 0.1504 0.9939 0.0642 0.022 Uiso 1 1 calc R U . . .
C24 C 0.14789(13) 1.03312(12) 0.17832(9) 0.0214(3) Uani 1 1 d . . . . .
H24A H 0.0884 0.9631 0.1734 0.026 Uiso 1 1 calc R U . . .
H24B H 0.1020 1.0941 0.1699 0.026 Uiso 1 1 calc R U . . .
C25 C 0.24021(13) 1.06150(12) 0.25999(8) 0.0193(3) Uani 1 1 d . . . . .
H25A H 0.1958 1.0654 0.2991 0.023 Uiso 1 1 calc R U . . .
H25B H 0.2933 1.1361 0.2669 0.023 Uiso 1 1 calc R U . . .
C26 C 0.31997(12) 0.97402(11) 0.27392(7) 0.0164(2) Uani 1 1 d . . . . .
H26A H 0.2678 0.9006 0.2715 0.020 Uiso 1 1 calc R U . . .
H26B H 0.3805 0.9964 0.3266 0.020 Uiso 1 1 calc R U . . .
C31 C 0.57032(12) 0.87303(11) 0.15526(7) 0.0148(2) Uani 1 1 d . . . . .
H31 H 0.5160 0.8283 0.1038 0.018 Uiso 1 1 calc R U . . .
C32 C 0.68220(13) 0.81816(13) 0.17662(8) 0.0205(3) Uani 1 1 d . . . . .
H32A H 0.7416 0.8610 0.2263 0.025 Uiso 1 1 calc R U . . .
H32B H 0.6558 0.7408 0.1843 0.025 Uiso 1 1 calc R U . . .
C33 C 0.74462(15) 0.81468(16) 0.11279(9) 0.0302(3) Uani 1 1 d . . . . .
H33A H 0.8188 0.7828 0.1295 0.036 Uiso 1 1 calc R U . . .
H33B H 0.6881 0.7653 0.0646 0.036 Uiso 1 1 calc R U . . .
C34 C 0.78059(15) 0.93146(17) 0.09595(9) 0.0323(4) Uani 1 1 d . . . . .
H34A H 0.8447 0.9782 0.1423 0.039 Uiso 1 1 calc R U . . .
H34B H 0.8152 0.9260 0.0520 0.039 Uiso 1 1 calc R U . . .
C35 C 0.67074(14) 0.98739(14) 0.07558(9) 0.0256(3) Uani 1 1 d . . . . .
H35A H 0.6107 0.9453 0.0259 0.031 Uiso 1 1 calc R U . . .
H35B H 0.6981 1.0647 0.0682 0.031 Uiso 1 1 calc R U . . .
C36 C 0.60842(13) 0.99142(12) 0.13981(8) 0.0198(3) Uani 1 1 d . . . . .
H36A H 0.6657 1.0396 0.1883 0.024 Uiso 1 1 calc R U . . .
H36B H 0.5351 1.0246 0.1237 0.024 Uiso 1 1 calc R U . . .
C41 C 0.06916(11) 0.38728(10) 0.37059(7) 0.0137(2) Uani 1 1 d . . . . .
H41 H 0.0234 0.4051 0.4082 0.016 Uiso 1 1 calc R U . . .
C42 C 0.14093(12) 0.29734(11) 0.39701(8) 0.0186(3) Uani 1 1 d . . . . .
H42A H 0.1915 0.2830 0.3626 0.022 Uiso 1 1 calc R U . . .
H42B H 0.1967 0.3251 0.4508 0.022 Uiso 1 1 calc R U . . .
C43 C 0.05451(13) 0.18733(12) 0.39463(8) 0.0214(3) Uani 1 1 d . . . . .
H43A H 0.1035 0.1303 0.4097 0.026 Uiso 1 1 calc R U . . .
H43B H 0.0100 0.2001 0.4330 0.026 Uiso 1 1 calc R U . . .
C44 C -0.03765(12) 0.14318(11) 0.31400(8) 0.0188(3) Uani 1 1 d . . . . .
H44A H -0.0949 0.0750 0.3155 0.023 Uiso 1 1 calc R U . . .
H44B H 0.0060 0.1225 0.2765 0.023 Uiso 1 1 calc R U . . .
C45 C -0.10956(13) 0.23157(12) 0.28721(9) 0.0220(3) Uani 1 1 d . . . . .
H45A H -0.1606 0.2457 0.3214 0.026 Uiso 1 1 calc R U . . .
H45B H -0.1650 0.2033 0.2334 0.026 Uiso 1 1 calc R U . . .
C46 C -0.02392(13) 0.34139(11) 0.28948(8) 0.0197(3) Uani 1 1 d . . . . .
H46A H -0.0734 0.3980 0.2741 0.024 Uiso 1 1 calc R U . . .
H46B H 0.0207 0.3286 0.2511 0.024 Uiso 1 1 calc R U . . .
C51 C 0.27541(11) 0.55784(11) 0.46964(7) 0.0132(2) Uani 1 1 d . . . . .
H51 H 0.3043 0.4877 0.4811 0.016 Uiso 1 1 calc R U . . .
C52 C 0.39300(12) 0.64410(12) 0.48048(8) 0.0194(3) Uani 1 1 d . . . . .
H52A H 0.3728 0.7182 0.4738 0.023 Uiso 1 1 calc R U . . .
H52B H 0.4316 0.6209 0.4406 0.023 Uiso 1 1 calc R U . . .
C53 C 0.48258(13) 0.65283(12) 0.56233(8) 0.0224(3) Uani 1 1 d . . . . .
H53A H 0.5081 0.5803 0.5671 0.027 Uiso 1 1 calc R U . . .
H53B H 0.5567 0.7109 0.5699 0.027 Uiso 1 1 calc R U . . .
C54 C 0.42394(14) 0.68289(12) 0.62543(8) 0.0233(3) Uani 1 1 d . . . . .
H54A H 0.4048 0.7583 0.6236 0.028 Uiso 1 1 calc R U . . .
H54B H 0.4825 0.6852 0.6773 0.028 Uiso 1 1 calc R U . . .
C55 C 0.30678(13) 0.59743(13) 0.61404(8) 0.0205(3) Uani 1 1 d . . . . .
H55A H 0.2685 0.6203 0.6542 0.025 Uiso 1 1 calc R U . . .
H55B H 0.3268 0.5232 0.6204 0.025 Uiso 1 1 calc R U . . .
C56 C 0.21629(12) 0.58859(12) 0.53288(7) 0.0172(3) Uani 1 1 d . . . . .
H56A H 0.1909 0.6612 0.5281 0.021 Uiso 1 1 calc R U . . .
H56B H 0.1422 0.5306 0.5257 0.021 Uiso 1 1 calc R U . . .
C61 C 0.06681(11) 0.61861(10) 0.34756(7) 0.0132(2) Uani 1 1 d . . . . .
H61 H 0.0218 0.5966 0.2905 0.016 Uiso 1 1 calc R U . . .
C62 C 0.14004(12) 0.73865(10) 0.35756(7) 0.0146(2) Uani 1 1 d . . . . .
H62A H 0.1844 0.7677 0.4135 0.018 Uiso 1 1 calc R U . . .
H62B H 0.2014 0.7376 0.3293 0.018 Uiso 1 1 calc R U . . .
C63 C 0.05458(13) 0.81620(11) 0.32611(8) 0.0179(3) Uani 1 1 d . . . . .
H63A H 0.1030 0.8934 0.3348 0.021 Uiso 1 1 calc R U . . .
H63B H 0.0154 0.7906 0.2693 0.021 Uiso 1 1 calc R U . . .
C64 C -0.04413(13) 0.81669(12) 0.36639(8) 0.0192(3) Uani 1 1 d . . . . .
H64A H -0.0999 0.8651 0.3438 0.023 Uiso 1 1 calc R U . . .
H64B H -0.0053 0.8482 0.4226 0.023 Uiso 1 1 calc R U . . .
C65 C -0.11766(13) 0.69799(12) 0.35664(8) 0.0207(3) Uani 1 1 d . . . . .
H65A H -0.1630 0.6695 0.3008 0.025 Uiso 1 1 calc R U . . .
H65B H -0.1783 0.6998 0.3854 0.025 Uiso 1 1 calc R U . . .
C66 C -0.03388(12) 0.61844(11) 0.38711(8) 0.0172(2) Uani 1 1 d . . . . .
H66A H -0.0834 0.5414 0.3770 0.021 Uiso 1 1 calc R U . . .
H66B H 0.0043 0.6420 0.4442 0.021 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
P1 Cu1 S3 113.673(13) . .
P1 Cu1 S2 124.563(13) . .
S3 Cu1 S2 104.573(13) . .
P1 Cu1 S1 129.119(14) . .
S3 Cu1 S1 102.286(12) . .
S2 Cu1 S1 75.400(11) . .
P2 Cu2 S4 130.289(14) . .
P2 Cu2 S1 108.370(13) . .
S4 Cu2 S1 104.898(12) . .
P2 Cu2 S3 132.003(13) . .
S4 Cu2 S3 75.494(11) . .
S1 Cu2 S3 99.191(11) . .
C1 S1 Cu2 98.71(4) . .
C1 S1 Cu1 81.04(4) . .
Cu2 S1 Cu1 78.307(11) . .
C1 S2 Cu1 82.63(4) . .
C6 S3 Cu1 102.59(4) . .
C6 S3 Cu2 80.23(4) . .
Cu1 S3 Cu2 78.843(11) . .
C6 S4 Cu2 84.47(4) . .
C21 P1 C11 106.99(6) . .
C21 P1 C31 103.31(6) . .
C11 P1 C31 105.94(6) . .
C21 P1 Cu1 116.72(4) . .
C11 P1 Cu1 114.75(4) . .
C31 P1 Cu1 108.03(4) . .
C51 P2 C61 110.64(6) . .
C51 P2 C41 102.13(6) . .
C61 P2 C41 103.62(6) . .
C51 P2 Cu2 116.95(4) . .
C61 P2 Cu2 108.15(4) . .
C41 P2 Cu2 114.51(4) . .
C1 N1 C5 123.66(11) . .
C1 N1 C2 123.48(11) . .
C5 N1 C2 111.52(10) . .
C6 N2 C10 124.57(11) . .
C6 N2 C7 123.46(11) . .
C10 N2 C7 111.66(11) . .
N1 C1 S2 122.28(10) . .
N1 C1 S1 119.73(10) . .
S2 C1 S1 117.98(7) . .
N1 C2 C3 104.14(11) . .
N1 C2 H2A 110.9 . .
C3 C2 H2A 110.9 . .
N1 C2 H2B 110.9 . .
C3 C2 H2B 110.9 . .
H2A C2 H2B 108.9 . .
C4 C3 C2 104.88(12) . .
C4 C3 H3A 110.8 . .
C2 C3 H3A 110.8 . .
C4 C3 H3B 110.8 . .
C2 C3 H3B 110.8 . .
H3A C3 H3B 108.8 . .
C3 C4 C5 104.34(13) . .
C3 C4 H4A 110.9 . .
C5 C4 H4A 110.9 . .
C3 C4 H4B 110.9 . .
C5 C4 H4B 110.9 . .
H4A C4 H4B 108.9 . .
N1 C5 C4 103.55(11) . .
N1 C5 H5A 111.0 . .
C4 C5 H5A 111.0 . .
N1 C5 H5B 111.0 . .
C4 C5 H5B 111.0 . .
H5A C5 H5B 109.0 . .
N2 C6 S4 121.33(10) . .
N2 C6 S3 120.18(10) . .
S4 C6 S3 118.47(7) . .
N2 C7 C8 103.46(11) . .
N2 C7 H7A 111.1 . .
C8 C7 H7A 111.1 . .
N2 C7 H7B 111.1 . .
C8 C7 H7B 111.1 . .
H7A C7 H7B 109.0 . .
C7 C8 C9 103.34(11) . .
C7 C8 H8A 111.1 . .
C9 C8 H8A 111.1 . .
C7 C8 H8B 111.1 . .
C9 C8 H8B 111.1 . .
H8A C8 H8B 109.1 . .
C10 C9 C8 103.01(11) . .
C10 C9 H9A 111.2 . .
C8 C9 H9A 111.2 . .
C10 C9 H9B 111.2 . .
C8 C9 H9B 111.2 . .
H9A C9 H9B 109.1 . .
N2 C10 C9 103.32(11) . .
N2 C10 H10A 111.1 . .
C9 C10 H10A 111.1 . .
N2 C10 H10B 111.1 . .
C9 C10 H10B 111.1 . .
H10A C10 H10B 109.1 . .
C12 C11 C16 110.86(10) . .
C12 C11 P1 115.70(9) . .
C16 C11 P1 111.46(9) . .
C12 C11 H11 106.0 . .
C16 C11 H11 106.0 . .
P1 C11 H11 106.0 . .
C11 C12 C13 111.82(11) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 111.03(11) . .
C14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 C14 C13 110.50(11) . .
C15 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
C15 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C14 C15 C16 111.66(11) . .
C14 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C11 110.94(11) . .
C15 C16 H16A 109.5 . .
C11 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 108.0 . .
C26 C21 C22 109.24(10) . .
C26 C21 P1 112.54(8) . .
C22 C21 P1 108.37(9) . .
C26 C21 H21 108.9 . .
C22 C21 H21 108.9 . .
P1 C21 H21 108.9 . .
C23 C22 C21 111.48(11) . .
C23 C22 H22A 109.3 . .
C21 C22 H22A 109.3 . .
C23 C22 H22B 109.3 . .
C21 C22 H22B 109.3 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 111.52(11) . .
C24 C23 H23A 109.3 . .
C22 C23 H23A 109.3 . .
C24 C23 H23B 109.3 . .
C22 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C23 C24 C25 110.88(11) . .
C23 C24 H24A 109.5 . .
C25 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C24 C25 C26 111.60(11) . .
C24 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
C24 C25 H25B 109.3 . .
C26 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
C25 C26 C21 111.04(10) . .
C25 C26 H26A 109.4 . .
C21 C26 H26A 109.4 . .
C25 C26 H26B 109.4 . .
C21 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C36 C31 C32 110.17(11) . .
C36 C31 P1 119.11(9) . .
C32 C31 P1 110.20(9) . .
C36 C31 H31 105.4 . .
C32 C31 H31 105.4 . .
P1 C31 H31 105.4 . .
C33 C32 C31 111.35(11) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 111.14(13) . .
C34 C33 H33A 109.4 . .
C32 C33 H33A 109.4 . .
C34 C33 H33B 109.4 . .
C32 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 111.34(13) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 111.55(12) . .
C34 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C34 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C31 C36 C35 110.51(12) . .
C31 C36 H36A 109.5 . .
C35 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C46 C41 C42 109.49(11) . .
C46 C41 P2 109.54(8) . .
C42 C41 P2 112.14(9) . .
C46 C41 H41 108.5 . .
C42 C41 H41 108.5 . .
P2 C41 H41 108.5 . .
C43 C42 C41 111.41(11) . .
C43 C42 H42A 109.3 . .
C41 C42 H42A 109.3 . .
C43 C42 H42B 109.3 . .
C41 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C44 C43 C42 111.80(11) . .
C44 C43 H43A 109.3 . .
C42 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C42 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
C43 C44 C45 110.56(11) . .
C43 C44 H44A 109.5 . .
C45 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 108.1 . .
C44 C45 C46 111.28(11) . .
C44 C45 H45A 109.4 . .
C46 C45 H45A 109.4 . .
C44 C45 H45B 109.4 . .
C46 C45 H45B 109.4 . .
H45A C45 H45B 108.0 . .
C45 C46 C41 112.28(11) . .
C45 C46 H46A 109.1 . .
C41 C46 H46A 109.1 . .
C45 C46 H46B 109.1 . .
C41 C46 H46B 109.1 . .
H46A C46 H46B 107.9 . .
C56 C51 C52 111.05(11) . .
C56 C51 P2 116.50(9) . .
C52 C51 P2 114.16(8) . .
C56 C51 H51 104.6 . .
C52 C51 H51 104.6 . .
P2 C51 H51 104.6 . .
C51 C52 C53 109.69(10) . .
C51 C52 H52A 109.7 . .
C53 C52 H52A 109.7 . .
C51 C52 H52B 109.7 . .
C53 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C54 C53 C52 111.25(12) . .
C54 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
C54 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C53 C54 C55 110.91(11) . .
C53 C54 H54A 109.5 . .
C55 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C55 C54 H54B 109.5 . .
H54A C54 H54B 108.0 . .
C54 C55 C56 110.66(11) . .
C54 C55 H55A 109.5 . .
C56 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 108.1 . .
C55 C56 C51 110.44(11) . .
C55 C56 H56A 109.6 . .
C51 C56 H56A 109.6 . .
C55 C56 H56B 109.6 . .
C51 C56 H56B 109.6 . .
H56A C56 H56B 108.1 . .
C62 C61 C66 110.70(10) . .
C62 C61 P2 110.71(8) . .
C66 C61 P2 119.41(9) . .
C62 C61 H61 104.9 . .
C66 C61 H61 104.9 . .
P2 C61 H61 104.9 . .
C63 C62 C61 110.72(10) . .
C63 C62 H62A 109.5 . .
C61 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 108.1 . .
C64 C63 C62 110.96(11) . .
C64 C63 H63A 109.4 . .
C62 C63 H63A 109.4 . .
C64 C63 H63B 109.4 . .
C62 C63 H63B 109.4 . .
H63A C63 H63B 108.0 . .
C63 C64 C65 110.79(11) . .
C63 C64 H64A 109.5 . .
C65 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C65 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
C64 C65 C66 111.32(11) . .
C64 C65 H65A 109.4 . .
C66 C65 H65A 109.4 . .
C64 C65 H65B 109.4 . .
C66 C65 H65B 109.4 . .
H65A C65 H65B 108.0 . .
C65 C66 C61 111.11(11) . .
C65 C66 H66A 109.4 . .
C61 C66 H66A 109.4 . .
C65 C66 H66B 109.4 . .
C61 C66 H66B 109.4 . .
H66A C66 H66B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.2029(3) .
Cu1 S3 2.3653(3) .
Cu1 S2 2.4072(3) .
Cu1 S1 2.4391(3) .
Cu2 P2 2.2030(3) .
Cu2 S4 2.3603(3) .
Cu2 S1 2.4346(3) .
Cu2 S3 2.4787(3) .
S1 C1 1.7456(13) .
S2 C1 1.7123(13) .
S3 C6 1.7413(13) .
S4 C6 1.7078(13) .
P1 C21 1.8517(13) .
P1 C11 1.8602(13) .
P1 C31 1.8687(13) .
P2 C51 1.8547(12) .
P2 C61 1.8620(13) .
P2 C41 1.8634(13) .
N1 C1 1.3241(17) .
N1 C5 1.4719(16) .
N1 C2 1.4730(16) .
N2 C6 1.3265(17) .
N2 C10 1.4708(16) .
N2 C7 1.4736(17) .
C2 C3 1.522(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.509(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.518(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C8 1.5250(19) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.529(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.520(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.5334(17) .
C11 C16 1.5409(17) .
C11 H11 1.0000 .
C12 C13 1.5339(18) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5265(19) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.5264(19) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.5283(18) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C26 1.5361(17) .
C21 C22 1.5417(17) .
C21 H21 1.0000 .
C22 C23 1.5281(18) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.5281(19) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.526(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.5290(18) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C36 1.5348(18) .
C31 C32 1.5368(18) .
C31 H31 1.0000 .
C32 C33 1.5308(19) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.522(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.524(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.5367(18) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C41 C46 1.5350(17) .
C41 C42 1.5346(18) .
C41 H41 1.0000 .
C42 C43 1.5356(18) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.5220(19) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.5213(19) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.5297(18) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C51 C56 1.5337(17) .
C51 C52 1.5348(17) .
C51 H51 1.0000 .
C52 C53 1.5368(18) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.526(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.524(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.5311(17) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C61 C62 1.5395(17) .
C61 C66 1.5354(17) .
C61 H61 1.0000 .
C62 C63 1.5319(18) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.5245(19) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.5276(19) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.5337(18) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C1 S2 7.65(17) . . . .
C2 N1 C1 S2 173.29(10) . . . .
C5 N1 C1 S1 -171.11(9) . . . .
C2 N1 C1 S1 -5.47(17) . . . .
Cu1 S2 C1 N1 -162.55(11) . . . .
Cu1 S2 C1 S1 16.23(6) . . . .
Cu2 S1 C1 N1 86.13(10) . . . .
Cu1 S1 C1 N1 162.73(10) . . . .
Cu2 S1 C1 S2 -92.68(7) . . . .
Cu1 S1 C1 S2 -16.08(6) . . . .
C1 N1 C2 C3 -172.24(13) . . . .
C5 N1 C2 C3 -5.06(15) . . . .
N1 C2 C3 C4 24.21(16) . . . .
C2 C3 C4 C5 -34.21(17) . . . .
C1 N1 C5 C4 151.28(13) . . . .
C2 N1 C5 C4 -15.87(14) . . . .
C3 C4 C5 N1 30.51(15) . . . .
C10 N2 C6 S4 176.25(10) . . . .
C7 N2 C6 S4 3.17(17) . . . .
C10 N2 C6 S3 -5.15(17) . . . .
C7 N2 C6 S3 -178.23(10) . . . .
Cu2 S4 C6 N2 -170.24(10) . . . .
Cu2 S4 C6 S3 11.14(6) . . . .
Cu1 S3 C6 N2 94.52(10) . . . .
Cu2 S3 C6 N2 170.65(10) . . . .
Cu1 S3 C6 S4 -86.84(7) . . . .
Cu2 S3 C6 S4 -10.71(6) . . . .
C6 N2 C7 C8 164.33(12) . . . .
C10 N2 C7 C8 -9.54(15) . . . .
N2 C7 C8 C9 29.90(15) . . . .
C7 C8 C9 C10 -39.29(15) . . . .
C6 N2 C10 C9 171.36(12) . . . .
C7 N2 C10 C9 -14.85(14) . . . .
C8 C9 C10 N2 33.01(14) . . . .
C21 P1 C11 C12 -40.12(11) . . . .
C31 P1 C11 C12 69.61(11) . . . .
Cu1 P1 C11 C12 -171.30(8) . . . .
C21 P1 C11 C16 87.75(10) . . . .
C31 P1 C11 C16 -162.52(9) . . . .
Cu1 P1 C11 C16 -43.43(10) . . . .
C16 C11 C12 C13 54.38(15) . . . .
P1 C11 C12 C13 -177.45(9) . . . .
C11 C12 C13 C14 -55.60(16) . . . .
C12 C13 C14 C15 56.28(16) . . . .
C13 C14 C15 C16 -57.13(17) . . . .
C14 C15 C16 C11 56.24(16) . . . .
C12 C11 C16 C15 -54.37(15) . . . .
P1 C11 C16 C15 175.20(9) . . . .
C11 P1 C21 C26 -59.58(10) . . . .
C31 P1 C21 C26 -171.14(9) . . . .
Cu1 P1 C21 C26 70.49(9) . . . .
C11 P1 C21 C22 179.49(8) . . . .
C31 P1 C21 C22 67.94(9) . . . .
Cu1 P1 C21 C22 -50.43(9) . . . .
C26 C21 C22 C23 56.85(13) . . . .
P1 C21 C22 C23 179.79(9) . . . .
C21 C22 C23 C24 -56.12(14) . . . .
C22 C23 C24 C25 54.45(15) . . . .
C23 C24 C25 C26 -55.06(15) . . . .
C24 C25 C26 C21 57.17(14) . . . .
C22 C21 C26 C25 -57.15(14) . . . .
P1 C21 C26 C25 -177.58(9) . . . .
C21 P1 C31 C36 32.09(11) . . . .
C11 P1 C31 C36 -80.23(11) . . . .
Cu1 P1 C31 C36 156.34(9) . . . .
C21 P1 C31 C32 160.79(9) . . . .
C11 P1 C31 C32 48.47(10) . . . .
Cu1 P1 C31 C32 -74.95(9) . . . .
C36 C31 C32 C33 -56.73(15) . . . .
P1 C31 C32 C33 169.84(11) . . . .
C31 C32 C33 C34 55.98(17) . . . .
C32 C33 C34 C35 -55.01(17) . . . .
C33 C34 C35 C36 55.50(18) . . . .
C32 C31 C36 C35 56.51(15) . . . .
P1 C31 C36 C35 -174.77(10) . . . .
C34 C35 C36 C31 -56.35(17) . . . .
C51 P2 C41 C46 -179.49(9) . . . .
C61 P2 C41 C46 65.47(10) . . . .
Cu2 P2 C41 C46 -52.09(10) . . . .
C51 P2 C41 C42 -57.72(10) . . . .
C61 P2 C41 C42 -172.75(9) . . . .
Cu2 P2 C41 C42 69.69(9) . . . .
C46 C41 C42 C43 -55.06(14) . . . .
P2 C41 C42 C43 -176.87(9) . . . .
C41 C42 C43 C44 56.39(16) . . . .
C42 C43 C44 C45 -55.72(16) . . . .
C43 C44 C45 C46 55.28(16) . . . .
C44 C45 C46 C41 -56.21(16) . . . .
C42 C41 C46 C45 55.41(15) . . . .
P2 C41 C46 C45 178.76(10) . . . .
C61 P2 C51 C56 44.77(11) . . . .
C41 P2 C51 C56 -65.02(10) . . . .
Cu2 P2 C51 C56 169.16(8) . . . .
C61 P2 C51 C52 -86.79(10) . . . .
C41 P2 C51 C52 163.43(10) . . . .
Cu2 P2 C51 C52 37.61(11) . . . .
C56 C51 C52 C53 56.85(15) . . . .
P2 C51 C52 C53 -169.00(10) . . . .
C51 C52 C53 C54 -56.60(15) . . . .
C52 C53 C54 C55 57.04(15) . . . .
C53 C54 C55 C56 -56.84(15) . . . .
C54 C55 C56 C51 56.93(15) . . . .
C52 C51 C56 C55 -57.42(14) . . . .
P2 C51 C56 C55 169.60(9) . . . .
C51 P2 C61 C62 61.16(9) . . . .
C41 P2 C61 C62 169.97(8) . . . .
Cu2 P2 C61 C62 -68.12(8) . . . .
C51 P2 C61 C66 -69.15(11) . . . .
C41 P2 C61 C66 39.66(11) . . . .
Cu2 P2 C61 C66 161.57(9) . . . .
C66 C61 C62 C63 -56.09(13) . . . .
P2 C61 C62 C63 169.15(8) . . . .
C61 C62 C63 C64 57.14(14) . . . .
C62 C63 C64 C65 -57.07(14) . . . .
C63 C64 C65 C66 56.23(15) . . . .
C64 C65 C66 C61 -55.52(15) . . . .
C62 C61 C66 C65 55.27(14) . . . .
P2 C61 C66 C65 -174.42(9) . . . .
