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#$Date: 2022-11-22 12:16:07 +0200 (Tue, 22 Nov 2022) $
#$Revision: 279461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106198.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_8106198
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-diethyldithiocarbamato-κ 3
 S,S′:S′)-bis(tricyclohexylphosphane-\kP)dicopper(I),
 C46H86Cu2N2P2S4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_page_last               509
_journal_paper_doi               10.1515/ncrs-2017-0402
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C46 H86 Cu2 N2 P2 S4'
_chemical_formula_sum            'C46 H86 Cu2 N2 P2 S4'
_chemical_formula_weight         984.45
_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
_cell_angle_alpha                106.205(3)
_cell_angle_beta                 99.165(2)
_cell_angle_gamma                100.306(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9626(3)
_cell_length_b                   11.0489(3)
_cell_length_c                   12.3604(3)
_cell_measurement_reflns_used    14741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3630
_cell_measurement_theta_min      2.9780
_cell_volume                     1253.53(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  'SHELXL2014/7 [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 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25023
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.683
_diffrn_reflns_theta_min         2.445
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0214P)²+0.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5853
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0402_suppl.cif
_cod_data_source_block           2
_cod_original_cell_volume        1253.53(6)
_cod_database_code               8106198
_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   0.592
_shelx_estimated_absorpt_t_max   0.901
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
Cu Cu 0.12237(2) 0.49233(2) 0.56887(2) 0.01060(5) Uani 1 1 d . . . . .
N1 N 0.19361(11) 0.79619(10) 0.41105(9) 0.0150(2) Uani 1 1 d . . . . .
P1 P 0.28568(3) 0.59326(3) 0.73101(3) 0.00891(6) Uani 1 1 d . . . . .
S1 S 0.12240(3) 0.54656(3) 0.39823(2) 0.01103(6) Uani 1 1 d . . . . .
S2 S -0.03819(3) 0.73773(3) 0.48691(3) 0.01220(7) Uani 1 1 d . . . . .
C1 C 0.10318(12) 0.70499(12) 0.43227(10) 0.0114(2) Uani 1 1 d . . . . .
C2 C 0.30950(14) 0.76790(14) 0.35599(12) 0.0195(3) Uani 1 1 d . . . . .
H2A H 0.3413 0.6958 0.3768 0.023 Uiso 1 1 calc R U . . .
H2B H 0.3889 0.8451 0.3854 0.023 Uiso 1 1 calc R U . . .
C3 C 0.26620(17) 0.73107(18) 0.22524(13) 0.0303(4) Uani 1 1 d . . . . .
H3A H 0.1918 0.6513 0.1954 0.045 Uiso 1 1 calc R U . . .
H3B H 0.3470 0.7170 0.1916 0.045 Uiso 1 1 calc R U . . .
H3C H 0.2319 0.8012 0.2045 0.045 Uiso 1 1 calc R U . . .
C4 C 0.18069(15) 0.93151(13) 0.44115(12) 0.0212(3) Uani 1 1 d . . . . .
H4A H 0.0805 0.9331 0.4301 0.025 Uiso 1 1 calc R U . . .
H4B H 0.2216 0.9732 0.3888 0.025 Uiso 1 1 calc R U . . .
C5 C 0.25463(17) 1.00744(14) 0.56534(14) 0.0300(3) Uani 1 1 d . . . . .
H5A H 0.2133 0.9671 0.6174 0.045 Uiso 1 1 calc R U . . .
H5B H 0.2441 1.0969 0.5828 0.045 Uiso 1 1 calc R U . . .
H5C H 0.3542 1.0074 0.5760 0.045 Uiso 1 1 calc R U . . .
C11 C 0.46488(12) 0.62587(12) 0.70495(10) 0.0116(2) Uani 1 1 d . . . . .
H11 H 0.4815 0.5394 0.6656 0.014 Uiso 1 1 calc R U . . .
C12 C 0.47318(13) 0.70237(14) 0.61921(11) 0.0185(3) Uani 1 1 d . . . . .
H12A H 0.4583 0.7898 0.6543 0.022 Uiso 1 1 calc R U . . .
H12B H 0.3981 0.6575 0.5489 0.022 Uiso 1 1 calc R U . . .
C13 C 0.61556(14) 0.71546(15) 0.58591(12) 0.0224(3) Uani 1 1 d . . . . .
H13A H 0.6262 0.6286 0.5436 0.027 Uiso 1 1 calc R U . . .
H13B H 0.6200 0.7692 0.5339 0.027 Uiso 1 1 calc R U . . .
C14 C 0.73512(13) 0.77773(14) 0.69273(11) 0.0197(3) Uani 1 1 d . . . . .
H14A H 0.8258 0.7805 0.6692 0.024 Uiso 1 1 calc R U . . .
H14B H 0.7302 0.8679 0.7307 0.024 Uiso 1 1 calc R U . . .
C15 C 0.72666(13) 0.70130(13) 0.77774(11) 0.0162(3) Uani 1 1 d . . . . .
H15A H 0.8023 0.7455 0.8478 0.019 Uiso 1 1 calc R U . . .
H15B H 0.7406 0.6137 0.7421 0.019 Uiso 1 1 calc R U . . .
C16 C 0.58515(12) 0.68917(12) 0.81185(10) 0.0126(2) Uani 1 1 d . . . . .
H16A H 0.5747 0.7763 0.8536 0.015 Uiso 1 1 calc R U . . .
H16B H 0.5810 0.6362 0.8645 0.015 Uiso 1 1 calc R U . . .
C21 C 0.29670(12) 0.49601(12) 0.83101(10) 0.0114(2) Uani 1 1 d . . . . .
H21 H 0.3654 0.5500 0.9043 0.014 Uiso 1 1 calc R U . . .
C22 C 0.34733(14) 0.37356(12) 0.77842(11) 0.0158(3) Uani 1 1 d . . . . .
H22A H 0.2846 0.3230 0.7024 0.019 Uiso 1 1 calc R U . . .
H22B H 0.4427 0.3991 0.7660 0.019 Uiso 1 1 calc R U . . .
C23 C 0.34917(15) 0.28893(13) 0.85759(12) 0.0202(3) Uani 1 1 d . . . . .
H23A H 0.3754 0.2081 0.8189 0.024 Uiso 1 1 calc R U . . .
H23B H 0.4210 0.3356 0.9297 0.024 Uiso 1 1 calc R U . . .
C24 C 0.20768(16) 0.25474(13) 0.88752(12) 0.0228(3) Uani 1 1 d . . . . .
H24A H 0.2151 0.2053 0.9429 0.027 Uiso 1 1 calc R U . . .
H24B H 0.1380 0.1990 0.8167 0.027 Uiso 1 1 calc R U . . .
C25 C 0.15820(15) 0.37659(13) 0.94044(11) 0.0192(3) Uani 1 1 d . . . . .
H25A H 0.0639 0.3516 0.9551 0.023 Uiso 1 1 calc R U . . .
H25B H 0.2228 0.4283 1.0153 0.023 Uiso 1 1 calc R U . . .
C26 C 0.15317(13) 0.45857(12) 0.85934(11) 0.0145(2) Uani 1 1 d . . . . .
H26A H 0.1236 0.5383 0.8960 0.017 Uiso 1 1 calc R U . . .
H26B H 0.0830 0.4091 0.7869 0.017 Uiso 1 1 calc R U . . .
C31 C 0.26895(12) 0.75415(11) 0.82070(10) 0.0104(2) Uani 1 1 d . . . . .
H31 H 0.3246 0.8203 0.7938 0.012 Uiso 1 1 calc R U . . .
C32 C 0.32714(13) 0.79275(12) 0.95165(10) 0.0127(2) Uani 1 1 d . . . . .
H32A H 0.2747 0.7306 0.9831 0.015 Uiso 1 1 calc R U . . .
H32B H 0.4265 0.7885 0.9664 0.015 Uiso 1 1 calc R U . . .
C33 C 0.31514(13) 0.93010(12) 1.01325(11) 0.0147(2) Uani 1 1 d . . . . .
H33A H 0.3747 0.9931 0.9871 0.018 Uiso 1 1 calc R U . . .
H33B H 0.3495 0.9510 1.0976 0.018 Uiso 1 1 calc R U . . .
C34 C 0.16414(13) 0.94275(12) 0.98858(11) 0.0153(2) Uani 1 1 d . . . . .
H34A H 0.1059 0.8858 1.0211 0.018 Uiso 1 1 calc R U . . .
H34B H 0.1600 1.0333 1.0261 0.018 Uiso 1 1 calc R U . . .
C35 C 0.10698(13) 0.90498(12) 0.85875(11) 0.0155(2) Uani 1 1 d . . . . .
H35A H 0.1605 0.9669 0.8277 0.019 Uiso 1 1 calc R U . . .
H35B H 0.0080 0.9105 0.8440 0.019 Uiso 1 1 calc R U . . .
C36 C 0.11688(12) 0.76766(12) 0.79637(11) 0.0134(2) Uani 1 1 d . . . . .
H36A H 0.0822 0.7473 0.7122 0.016 Uiso 1 1 calc R U . . .
H36B H 0.0570 0.7049 0.8225 0.016 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'
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
P1 Cu S1 123.178(12) . .
P1 Cu S2 119.085(13) . 2_566
S1 Cu S2 107.008(12) . 2_566
P1 Cu S1 113.450(12) . 2_566
S1 Cu S1 109.721(10) . 2_566
S2 Cu S1 73.827(11) 2_566 2_566
P1 Cu Cu 144.648(12) . 2_566
S1 Cu Cu 57.685(9) . 2_566
S2 Cu Cu 89.708(10) 2_566 2_566
S1 Cu Cu 52.036(8) 2_566 2_566
C1 N1 C4 121.22(11) . .
C1 N1 C2 122.64(11) . .
C4 N1 C2 116.13(11) . .
C21 P1 C11 103.80(5) . .
C21 P1 C31 104.96(5) . .
C11 P1 C31 104.16(5) . .
C21 P1 Cu 112.92(4) . .
C11 P1 Cu 112.95(4) . .
C31 P1 Cu 116.79(4) . .
C1 S1 Cu 105.33(4) . .
C1 S1 Cu 81.28(4) . 2_566
Cu S1 Cu 70.278(10) . 2_566
C1 S2 Cu 85.71(4) . 2_566
N1 C1 S2 121.78(10) . .
N1 C1 S1 120.36(10) . .
S2 C1 S1 117.80(7) . .
N1 C2 C3 111.59(11) . .
N1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 C5 111.36(12) . .
N1 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N1 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
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 . .
C12 C11 C16 110.47(10) . .
C12 C11 P1 110.75(8) . .
C16 C11 P1 116.77(8) . .
C12 C11 H11 106.0 . .
C16 C11 H11 106.0 . .
P1 C11 H11 106.0 . .
C11 C12 C13 111.06(11) . .
C11 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 111.18(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 110.72(11) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C15 C16 111.15(10) . .
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C15 C16 C11 110.93(10) . .
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 . .
C22 C21 C26 110.20(10) . .
C22 C21 P1 110.82(8) . .
C26 C21 P1 110.03(8) . .
C22 C21 H21 108.6 . .
C26 C21 H21 108.6 . .
P1 C21 H21 108.6 . .
C23 C22 C21 111.17(11) . .
C23 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 111.99(11) . .
C24 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C23 C24 C25 111.18(11) . .
C23 C24 H24A 109.4 . .
C25 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
C25 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C26 C25 C24 110.52(11) . .
C26 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 C21 111.35(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 . .
C32 C31 C36 110.12(10) . .
C32 C31 P1 116.71(8) . .
C36 C31 P1 111.09(8) . .
C32 C31 H31 106.1 . .
C36 C31 H31 106.1 . .
P1 C31 H31 106.1 . .
C33 C32 C31 111.06(10) . .
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 . .
C32 C33 C34 111.25(10) . .
C32 C33 H33A 109.4 . .
C34 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
C34 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 110.23(10) . .
C35 C34 H34A 109.6 . .
C33 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C34 C35 C36 111.50(10) . .
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 . .
C35 C36 C31 110.80(10) . .
C35 C36 H36A 109.5 . .
C31 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu P1 2.2298(3) .
Cu S1 2.3480(3) .
Cu S2 2.3905(3) 2_566
Cu S1 2.5169(3) 2_566
Cu Cu 2.8034(3) 2_566
N1 C1 1.3393(16) .
N1 C4 1.4711(17) .
N1 C2 1.4678(17) .
P1 C21 1.8532(12) .
P1 C11 1.8544(12) .
P1 C31 1.8659(12) .
S1 C1 1.7356(13) .
S1 Cu 2.5169(3) 2_566
S2 C1 1.7087(13) .
S2 Cu 2.3905(3) 2_566
C2 C3 1.520(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.518(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C11 C12 1.5322(18) .
C11 C16 1.5332(16) .
C11 H11 1.0000 .
C12 C13 1.5323(18) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.5278(18) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.5239(19) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.5286(17) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C22 1.5379(17) .
C21 C26 1.5385(17) .
C21 H21 1.0000 .
C22 C23 1.5308(18) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.523(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.527(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.5280(17) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.5379(16) .
C31 C36 1.5391(16) .
C31 H31 1.0000 .
C32 C33 1.5316(17) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.5259(17) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.5244(18) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.5269(17) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 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
C4 N1 C1 S2 4.14(16) . . . .
C2 N1 C1 S2 -175.22(9) . . . .
C4 N1 C1 S1 -178.89(9) . . . .
C2 N1 C1 S1 1.76(16) . . . .
Cu S2 C1 N1 165.67(10) 2_566 . . .
Cu S2 C1 S1 -11.37(6) 2_566 . . .
Cu S1 C1 N1 127.14(9) . . . .
Cu S1 C1 N1 -166.20(10) 2_566 . . .
Cu S1 C1 S2 -55.77(7) . . . .
Cu S1 C1 S2 10.89(6) 2_566 . . .
C1 N1 C2 C3 90.10(15) . . . .
C4 N1 C2 C3 -89.28(15) . . . .
C1 N1 C4 C5 86.28(15) . . . .
C2 N1 C4 C5 -94.32(14) . . . .
C21 P1 C11 C12 177.92(9) . . . .
C31 P1 C11 C12 -72.44(10) . . . .
Cu P1 C11 C12 55.27(10) . . . .
C21 P1 C11 C16 -54.49(10) . . . .
C31 P1 C11 C16 55.15(10) . . . .
Cu P1 C11 C16 -177.14(8) . . . .
C16 C11 C12 C13 55.93(14) . . . .
P1 C11 C12 C13 -173.11(9) . . . .
C11 C12 C13 C14 -56.05(16) . . . .
C12 C13 C14 C15 56.01(16) . . . .
C13 C14 C15 C16 -56.45(15) . . . .
C14 C15 C16 C11 56.85(14) . . . .
C12 C11 C16 C15 -56.31(14) . . . .
P1 C11 C16 C15 175.97(9) . . . .
C11 P1 C21 C22 -56.78(9) . . . .
C31 P1 C21 C22 -165.83(8) . . . .
Cu P1 C21 C22 65.89(9) . . . .
C11 P1 C21 C26 -178.90(8) . . . .
C31 P1 C21 C26 72.04(9) . . . .
Cu P1 C21 C26 -56.24(9) . . . .
C26 C21 C22 C23 -54.90(13) . . . .
P1 C21 C22 C23 -176.93(9) . . . .
C21 C22 C23 C24 54.76(14) . . . .
C22 C23 C24 C25 -55.22(15) . . . .
C23 C24 C25 C26 56.10(15) . . . .
C24 C25 C26 C21 -57.36(14) . . . .
C22 C21 C26 C25 56.72(13) . . . .
P1 C21 C26 C25 179.22(9) . . . .
C21 P1 C31 C32 24.65(10) . . . .
C11 P1 C31 C32 -84.14(10) . . . .
Cu P1 C31 C32 150.56(7) . . . .
C21 P1 C31 C36 -102.71(9) . . . .
C11 P1 C31 C36 148.50(8) . . . .
Cu P1 C31 C36 23.20(10) . . . .
C36 C31 C32 C33 -55.89(13) . . . .
P1 C31 C32 C33 176.27(8) . . . .
C31 C32 C33 C34 56.65(14) . . . .
C32 C33 C34 C35 -56.49(14) . . . .
C33 C34 C35 C36 56.90(14) . . . .
C34 C35 C36 C31 -57.12(14) . . . .
C32 C31 C36 C35 56.01(13) . . . .
P1 C31 C36 C35 -173.11(8) . . . .
