#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:45:10 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564957.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_1564957
loop_
_publ_author_name
'Rotärmel, Thomas'
'Becker, Jonathan'
'Schindler, Siegfried'
_publ_section_title
;
 Syntheses and investigation of metal complexes with macrocyclic
 polythioether ligands.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              70
_journal_page_last               85
_journal_paper_doi               10.1039/d1fd00062d
_journal_volume                  234
_journal_year                    2022
_chemical_formula_sum            'C11 H22 Cl2 Cu F6 P S4'
_chemical_formula_weight         561.93
_chemical_name_common            '[CuI(14-S₄)]PF6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.366(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.959(3)
_cell_length_b                   9.5840(12)
_cell_length_c                   20.849(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.35
_cell_volume                     4015.9(11)
_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.40A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_min         2.027
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2(Sheldrick, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.056
_refine_diff_density_max         2.088
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     1804
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0794
_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)+(0.0907P)²+135.6227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3848
_reflns_number_total             4443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1fd00062d2.cif
_cod_data_source_block           D20408
_cod_depositor_comments
'Adding full bibliography for 1564950--1564960.cif.'
_cod_original_cell_volume        4016.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564957
_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   0.668
_shelx_estimated_absorpt_t_max   0.901
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.500000 0.25865(16) 0.750000 0.0184(4) Uani 1 2 d DS T P . .
S1 S 0.5637(7) 0.1500(14) 0.7211(7) 0.0226(6) Uani 0.5 1 d D U P A -1
S2 S 0.4351(5) 0.3712(11) 0.6314(7) 0.0226(6) Uani 0.5 1 d D U P A -1
S3 S 0.4318(7) 0.1551(13) 0.7741(7) 0.0226(6) Uani 0.5 1 d D U P A -1
S4 S 0.5589(6) 0.3779(12) 0.8678(7) 0.0226(6) Uani 0.5 1 d D U P A -1
C1 C 0.5413(10) 0.264(3) 0.6358(11) 0.024(4) Uani 0.5 1 d D U P A -1
H1A H 0.561983 0.357322 0.655577 0.029 Uiso 0.5 1 calc R U P A -1
H1AB H 0.557536 0.222576 0.606814 0.029 Uiso 0.5 1 calc R U P A -1
C2 C 0.4650(9) 0.278(3) 0.5800(10) 0.024(4) Uani 0.5 1 d D U P A -1
H2A H 0.444602 0.184173 0.563496 0.029 Uiso 0.5 1 calc R U P A -1
H2AB H 0.451517 0.330217 0.531496 0.029 Uiso 0.5 1 calc R U P A -1
C3 C 0.3538(9) 0.318(3) 0.5834(12) 0.022(4) Uani 0.5 1 d D U P A -1
H3A H 0.327135 0.403519 0.571825 0.026 Uiso 0.5 1 calc R U P A -1
H3AB H 0.339239 0.279500 0.531309 0.026 Uiso 0.5 1 calc R U P A -1
C4 C 0.3330(11) 0.214(2) 0.6196(11) 0.017(4) Uani 0.5 1 d D U P A -1
H4A H 0.350960 0.121098 0.620371 0.020 Uiso 0.5 1 calc R U P A -1
H4AB H 0.283867 0.206520 0.584309 0.020 Uiso 0.5 1 calc R U P A -1
C5 C 0.3554(8) 0.247(3) 0.7046(10) 0.018(4) Uani 0.5 1 d D U P A -1
H5A H 0.320847 0.217074 0.710951 0.021 Uiso 0.5 1 calc R U P A -1
H5AB H 0.362404 0.348610 0.714538 0.021 Uiso 0.5 1 calc R U P A -1
C6 C 0.4643(9) 0.239(2) 0.8707(10) 0.017(4) Uani 0.5 1 d D U P A -1
H6A H 0.444818 0.333619 0.861413 0.021 Uiso 0.5 1 calc R U P A -1
H6AB H 0.451440 0.183676 0.899632 0.021 Uiso 0.5 1 calc R U P A -1
C7 C 0.5408(9) 0.250(2) 0.9215(10) 0.027(5) Uani 0.5 1 d D U P A -1
H7A H 0.560704 0.158251 0.926006 0.033 Uiso 0.5 1 calc R U P A -1
H7AB H 0.559069 0.284663 0.975616 0.033 Uiso 0.5 1 calc R U P A -1
C8 C 0.6454(9) 0.338(3) 0.9128(14) 0.031(5) Uani 0.5 1 d D U P A -1
H8A H 0.665267 0.418489 0.903851 0.037 Uiso 0.5 1 calc R U P A -1
H8AB H 0.669105 0.328736 0.970986 0.037 Uiso 0.5 1 calc R U P A -1
C9 C 0.6574(12) 0.206(3) 0.8818(12) 0.029(6) Uani 0.5 1 d D U P A -1
H9A H 0.627442 0.131809 0.876157 0.035 Uiso 0.5 1 calc R U P A -1
H9AB H 0.703768 0.174863 0.921518 0.035 Uiso 0.5 1 calc R U P A -1
C10 C 0.6457(9) 0.227(3) 0.8013(12) 0.030(5) Uani 0.5 1 d D U P A -1
H10A H 0.681680 0.181449 0.802083 0.036 Uiso 0.5 1 calc R U P A -1
H10B H 0.646090 0.328100 0.791122 0.036 Uiso 0.5 1 calc R U P A -1
Cu2 Cu 0.500000 0.74107(16) 0.750000 0.0171(3) Uani 1 2 d DS T P . .
S11 S 0.4139(4) 0.8552(9) 0.6427(6) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
S12 S 0.4358(6) 0.6278(14) 0.7781(7) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
S13 S 0.5789(4) 0.8610(10) 0.8586(6) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
S14 S 0.5684(6) 0.6335(13) 0.7281(7) 0.0165(5) Uani 0.465(3) 1 d D U P B -1
C11 C 0.3463(8) 0.758(2) 0.6352(11) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H11A H 0.303893 0.809891 0.600236 0.023 Uiso 0.465(3) 1 calc R U P B -1
H11B H 0.340923 0.665644 0.611061 0.023 Uiso 0.465(3) 1 calc R U P B -1
C12 C 0.3619(9) 0.740(2) 0.7178(12) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H12A H 0.323592 0.696237 0.712642 0.023 Uiso 0.465(3) 1 calc R U P B -1
H12B H 0.370503 0.831726 0.743820 0.023 Uiso 0.465(3) 1 calc R U P B -1
C13 C 0.4656(11) 0.662(3) 0.8753(11) 0.021(4) Uani 0.465(3) 1 d D U P B -1
H13A H 0.426814 0.666815 0.876861 0.026 Uiso 0.465(3) 1 calc R U P B -1
H13B H 0.492546 0.580897 0.907816 0.026 Uiso 0.465(3) 1 calc R U P B -1
C14 C 0.5075(11) 0.793(3) 0.9170(16) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H14A H 0.513008 0.806508 0.967659 0.023 Uiso 0.465(3) 1 calc R U P B -1
H14B H 0.484170 0.875251 0.882878 0.023 Uiso 0.465(3) 1 calc R U P B -1
C15 C 0.5764(9) 0.779(3) 0.9341(11) 0.019(2) Uani 0.465(3) 1 d D U P B -1
H15A H 0.587620 0.679009 0.937416 0.022 Uiso 0.465(3) 1 calc R U P B -1
H15B H 0.610300 0.822384 0.986286 0.022 Uiso 0.465(3) 1 calc R U P B -1
C16 C 0.6512(8) 0.786(2) 0.8678(11) 0.019(2) Uani 0.465(3) 1 d D U P B -1
H16A H 0.689782 0.848898 0.900049 0.022 Uiso 0.465(3) 1 calc R U P B -1
H16B H 0.662870 0.695230 0.896136 0.022 Uiso 0.465(3) 1 calc R U P B -1
C17 C 0.6375(9) 0.763(2) 0.7864(12) 0.019(2) Uani 0.465(3) 1 d D U P B -1
H17A H 0.678142 0.727212 0.793839 0.022 Uiso 0.465(3) 1 calc R U P B -1
H17B H 0.624956 0.852064 0.757048 0.022 Uiso 0.465(3) 1 calc R U P B -1
C18 C 0.5370(11) 0.680(3) 0.6268(11) 0.019(4) Uani 0.465(3) 1 d D U P B -1
H18A H 0.575464 0.710022 0.627887 0.023 Uiso 0.465(3) 1 calc R U P B -1
H18B H 0.519482 0.593453 0.594451 0.023 Uiso 0.465(3) 1 calc R U P B -1
C19 C 0.4838(11) 0.790(3) 0.5827(17) 0.022(4) Uani 0.465(3) 1 d D U P B -1
H19A H 0.476379 0.807818 0.531180 0.027 Uiso 0.465(3) 1 calc R U P B -1
H19B H 0.501303 0.877982 0.613901 0.027 Uiso 0.465(3) 1 calc R U P B -1
C20 C 0.4162(9) 0.760(2) 0.5657(11) 0.019(3) Uani 0.465(3) 1 d D U P B -1
H20A H 0.410801 0.658603 0.568890 0.023 Uiso 0.465(3) 1 calc R U P B -1
H20B H 0.379745 0.792852 0.511676 0.023 Uiso 0.465(3) 1 calc R U P B -1
S11A S 0.442(2) 0.853(8) 0.631(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
S12A S 0.4099(19) 0.638(6) 0.729(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
S13A S 0.553(2) 0.861(8) 0.867(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
S14A S 0.5909(19) 0.625(6) 0.780(3) 0.0165(5) Uani 0.035(3) 1 d D U P B -2
C11A C 0.377(3) 0.716(13) 0.5760(17) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H11C H 0.339707 0.752800 0.523510 0.022 Uiso 0.035(3) 1 calc R U P B -2
H11D H 0.396107 0.635161 0.566625 0.022 Uiso 0.035(3) 1 calc R U P B -2
C12A C 0.349(2) 0.666(12) 0.621(3) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H12C H 0.325406 0.577365 0.596374 0.021 Uiso 0.035(3) 1 calc R U P B -2
H12D H 0.316365 0.735367 0.612211 0.021 Uiso 0.035(3) 1 calc R U P B -2
C13A C 0.386(3) 0.742(13) 0.774(5) 0.018(5) Uani 0.035(3) 1 d D U P B -2
H13C H 0.345485 0.792186 0.730483 0.022 Uiso 0.035(3) 1 calc R U P B -2
H13D H 0.370428 0.677841 0.797596 0.022 Uiso 0.035(3) 1 calc R U P B -2
C14A C 0.430(3) 0.849(13) 0.837(6) 0.020(6) Uani 0.035(3) 1 d D U P B -2
H14C H 0.410591 0.870337 0.866399 0.023 Uiso 0.035(3) 1 calc R U P B -2
H14D H 0.427409 0.936147 0.810003 0.023 Uiso 0.035(3) 1 calc R U P B -2
C15A C 0.503(3) 0.811(16) 0.898(3) 0.019(5) Uani 0.035(3) 1 d D U P B -2
H15C H 0.506665 0.709276 0.907548 0.022 Uiso 0.035(3) 1 calc R U P B -2
H15D H 0.519952 0.858114 0.949301 0.022 Uiso 0.035(3) 1 calc R U P B -2
C16A C 0.627(2) 0.745(13) 0.9248(17) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H16C H 0.661938 0.792152 0.975326 0.021 Uiso 0.035(3) 1 calc R U P B -2
H16D H 0.614468 0.658078 0.938185 0.021 Uiso 0.035(3) 1 calc R U P B -2
C17A C 0.6547(13) 0.710(12) 0.878(3) 0.018(4) Uani 0.035(3) 1 d D U P B -2
H17C H 0.693357 0.647193 0.910276 0.022 Uiso 0.035(3) 1 calc R U P B -2
H17D H 0.670462 0.797184 0.868456 0.022 Uiso 0.035(3) 1 calc R U P B -2
C18A C 0.608(3) 0.703(12) 0.715(4) 0.019(4) Uani 0.035(3) 1 d D U P B -2
H18C H 0.655709 0.724145 0.747018 0.022 Uiso 0.035(3) 1 calc R U P B -2
H18D H 0.597541 0.633545 0.674506 0.022 Uiso 0.035(3) 1 calc R U P B -2
C19A C 0.569(3) 0.836(12) 0.673(5) 0.020(6) Uani 0.035(3) 1 d D U P B -2
H19C H 0.592877 0.885863 0.654324 0.024 Uiso 0.035(3) 1 calc R U P B -2
H19D H 0.569993 0.897576 0.711269 0.024 Uiso 0.035(3) 1 calc R U P B -2
C20A C 0.497(3) 0.813(16) 0.601(3) 0.019(5) Uani 0.035(3) 1 d D U P B -2
H20C H 0.490568 0.714603 0.582961 0.023 Uiso 0.035(3) 1 calc R U P B -2
H20D H 0.485816 0.873949 0.556333 0.023 Uiso 0.035(3) 1 calc R U P B -2
P1 P 0.31474(14) 0.5315(2) 0.37467(15) 0.0213(5) Uani 1 1 d . U . . .
F1 F 0.3928(3) 0.5396(7) 0.4408(4) 0.0320(14) Uani 1 1 d . U . . .
F2 F 0.3167(4) 0.3661(6) 0.3879(4) 0.0397(16) Uani 1 1 d . U . . .
F3 F 0.3278(3) 0.5065(8) 0.3083(4) 0.0360(15) Uani 1 1 d . U . . .
F4 F 0.3016(3) 0.5535(8) 0.4411(4) 0.0335(14) Uani 1 1 d . U . . .
F5 F 0.3122(4) 0.6962(6) 0.3615(4) 0.0386(16) Uani 1 1 d . U . . .
F6 F 0.2369(3) 0.5224(7) 0.3082(4) 0.0320(14) Uani 1 1 d . U . . .
Cl1 Cl 0.28544(15) 1.0162(3) 0.4349(2) 0.0384(7) Uani 1 1 d . U . . .
Cl2 Cl 0.38699(15) 1.0366(3) 0.40773(19) 0.0341(6) Uani 1 1 d . U . . .
C31 C 0.3019(5) 1.0285(10) 0.3625(5) 0.0198(18) Uani 1 1 d . U . . .
H31A H 0.282859 0.946207 0.326886 0.024 Uiso 1 1 calc R U . . .
H31B H 0.280128 1.112944 0.329564 0.024 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'
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'
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
S1 Cu1 S3 126.61(16) . . ?
S1 Cu1 S2 95.1(4) . . ?
S3 Cu1 S2 107.7(4) . . ?
S1 Cu1 S4 114.3(5) . . ?
S3 Cu1 S4 94.0(4) . . ?
S2 Cu1 S4 121.48(15) . . ?
C10 S1 C1 99.8(12) . . ?
C10 S1 Cu1 98.6(8) . . ?
C1 S1 Cu1 97.0(8) . . ?
C3 S2 C2 105.1(11) . . ?
C3 S2 Cu1 109.0(8) . . ?
C2 S2 Cu1 97.4(7) . . ?
C5 S3 C6 103.6(11) . . ?
C5 S3 Cu1 100.6(8) . . ?
C6 S3 Cu1 98.5(7) . . ?
C8 S4 C7 100.9(12) . . ?
C8 S4 Cu1 105.2(7) . . ?
C7 S4 Cu1 95.0(7) . . ?
C2 C1 S1 108.0(13) . . ?
C2 C1 H1A 110.1 . . ?
S1 C1 H1A 110.1 . . ?
C2 C1 H1AB 110.1 . . ?
S1 C1 H1AB 110.1 . . ?
H1A C1 H1AB 108.4 . . ?
C1 C2 S2 110.2(12) . . ?
C1 C2 H2A 109.6 . . ?
S2 C2 H2A 109.6 . . ?
C1 C2 H2AB 109.6 . . ?
S2 C2 H2AB 109.6 . . ?
H2A C2 H2AB 108.1 . . ?
C4 C3 S2 122.5(14) . . ?
C4 C3 H3A 106.7 . . ?
S2 C3 H3A 106.7 . . ?
C4 C3 H3AB 106.7 . . ?
S2 C3 H3AB 106.7 . . ?
H3A C3 H3AB 106.6 . . ?
C3 C4 C5 115.9(15) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4AB 108.3 . . ?
C5 C4 H4AB 108.3 . . ?
H4A C4 H4AB 107.4 . . ?
C4 C5 S3 108.3(13) . . ?
C4 C5 H5A 110.0 . . ?
S3 C5 H5A 110.0 . . ?
C4 C5 H5AB 110.0 . . ?
S3 C5 H5AB 110.0 . . ?
H5A C5 H5AB 108.4 . . ?
C7 C6 S3 110.0(11) . . ?
C7 C6 H6A 109.7 . . ?
S3 C6 H6A 109.7 . . ?
C7 C6 H6AB 109.7 . . ?
S3 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C6 C7 S4 105.8(11) . . ?
C6 C7 H7A 110.6 . . ?
S4 C7 H7A 110.6 . . ?
C6 C7 H7AB 110.6 . . ?
S4 C7 H7AB 110.6 . . ?
H7A C7 H7AB 108.7 . . ?
C9 C8 S4 115.2(14) . . ?
C9 C8 H8A 108.5 . . ?
S4 C8 H8A 108.5 . . ?
C9 C8 H8AB 108.5 . . ?
S4 C8 H8AB 108.5 . . ?
H8A C8 H8AB 107.5 . . ?
C8 C9 C10 113.3(18) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9AB 108.9 . . ?
C10 C9 H9AB 108.9 . . ?
H9A C9 H9AB 107.7 . . ?
C9 C10 S1 108.9(15) . . ?
C9 C10 H10A 109.9 . . ?
S1 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
S1 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
S12A Cu2 S14A 124.2(12) . . ?
S13 Cu2 S14 97.0(3) . . ?
S13 Cu2 S11 120.06(16) . . ?
S14 Cu2 S11 114.1(4) . . ?
S12A Cu2 S11A 94.3(9) . . ?
S14A Cu2 S11A 115.3(12) . . ?
S12A Cu2 S13A 108.4(13) . . ?
S14A Cu2 S13A 95.5(9) . . ?
S11A Cu2 S13A 121.3(12) . . ?
S13 Cu2 S12 108.3(5) . . ?
S14 Cu2 S12 124.39(14) . . ?
S11 Cu2 S12 94.8(3) . . ?
C11 S11 C20 100.0(10) . . ?
C11 S11 Cu2 97.2(6) . . ?
C20 S11 Cu2 96.8(7) . . ?
C13 S12 C12 104.5(12) . . ?
C13 S12 Cu2 109.3(8) . . ?
C12 S12 Cu2 96.8(7) . . ?
C15 S13 C16 106.2(10) . . ?
C15 S13 Cu2 101.2(8) . . ?
C16 S13 Cu2 97.1(6) . . ?
C18 S14 C17 101.0(11) . . ?
C18 S14 Cu2 105.4(8) . . ?
C17 S14 Cu2 94.8(7) . . ?
C12 C11 S11 110.6(12) . . ?
C12 C11 H11A 109.5 . . ?
S11 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
S11 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 S12 108.7(12) . . ?
C11 C12 H12A 110.0 . . ?
S12 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
S12 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C14 C13 S12 119.9(14) . . ?
C14 C13 H13A 107.3 . . ?
S12 C13 H13A 107.3 . . ?
C14 C13 H13B 107.3 . . ?
S12 C13 H13B 107.3 . . ?
H13A C13 H13B 106.9 . . ?
C13 C14 C15 110.8(16) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 S13 112.0(14) . . ?
C14 C15 H15A 109.2 . . ?
S13 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
S13 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 S13 112.2(12) . . ?
C17 C16 H16A 109.2 . . ?
S13 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
S13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 S14 109.2(13) . . ?
C16 C17 H17A 109.8 . . ?
S14 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
S14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 S14 119.7(15) . . ?
C19 C18 H18A 107.4 . . ?
S14 C18 H18A 107.4 . . ?
C19 C18 H18B 107.4 . . ?
S14 C18 H18B 107.4 . . ?
H18A C18 H18B 106.9 . . ?
C18 C19 C20 117.2(17) . . ?
C18 C19 H19A 108.0 . . ?
C20 C19 H19A 108.0 . . ?
C18 C19 H19B 108.0 . . ?
C20 C19 H19B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 S11 107.3(15) . . ?
C19 C20 H20A 110.2 . . ?
S11 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
S11 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C11A S11A C20A 101.0(19) . . ?
C11A S11A Cu2 95.6(14) . . ?
C20A S11A Cu2 98.3(14) . . ?
C13A S12A C12A 107(2) . . ?
C13A S12A Cu2 106.1(15) . . ?
C12A S12A Cu2 99.9(11) . . ?
C15A S13A C16A 104(2) . . ?
C15A S13A Cu2 99.5(16) . . ?
C16A S13A Cu2 97.2(13) . . ?
C18A S14A C17A 102(2) . . ?
C18A S14A Cu2 103.2(13) . . ?
C17A S14A Cu2 98.8(12) . . ?
C12A C11A S11A 113(2) . . ?
C12A C11A H11C 109.1 . . ?
S11A C11A H11C 109.1 . . ?
C12A C11A H11D 109.1 . . ?
S11A C11A H11D 109.1 . . ?
H11C C11A H11D 107.8 . . ?
C11A C12A S12A 117.2(19) . . ?
C11A C12A H12C 108.0 . . ?
S12A C12A H12C 108.0 . . ?
C11A C12A H12D 108.0 . . ?
S12A C12A H12D 108.0 . . ?
H12C C12A H12D 107.2 . . ?
C14A C13A S12A 124(2) . . ?
C14A C13A H13C 106.3 . . ?
S12A C13A H13C 106.2 . . ?
C14A C13A H13D 106.2 . . ?
S12A C13A H13D 106.2 . . ?
H13C C13A H13D 106.4 . . ?
C13A C14A C15A 117(3) . . ?
C13A C14A H14C 108.0 . . ?
C15A C14A H14C 108.0 . . ?
C13A C14A H14D 108.0 . . ?
C15A C14A H14D 108.0 . . ?
H14C C14A H14D 107.3 . . ?
C14A C15A S13A 113(2) . . ?
C14A C15A H15C 109.1 . . ?
S13A C15A H15C 109.1 . . ?
C14A C15A H15D 109.1 . . ?
S13A C15A H15D 109.1 . . ?
H15C C15A H15D 107.8 . . ?
C17A C16A S13A 111(2) . . ?
C17A C16A H16C 109.4 . . ?
S13A C16A H16C 109.4 . . ?
C17A C16A H16D 109.4 . . ?
S13A C16A H16D 109.4 . . ?
H16C C16A H16D 108.0 . . ?
C16A C17A S14A 112(2) . . ?
C16A C17A H17C 109.2 . . ?
S14A C17A H17C 109.2 . . ?
C16A C17A H17D 109.2 . . ?
S14A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
C19A C18A S14A 116(2) . . ?
C19A C18A H18C 108.2 . . ?
S14A C18A H18C 108.2 . . ?
C19A C18A H18D 108.2 . . ?
S14A C18A H18D 108.2 . . ?
H18C C18A H18D 107.3 . . ?
C18A C19A C20A 114(3) . . ?
C18A C19A H19C 108.6 . . ?
C20A C19A H19C 108.6 . . ?
C18A C19A H19D 108.6 . . ?
C20A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C19A C20A S11A 109(2) . . ?
C19A C20A H20C 109.9 . . ?
S11A C20A H20C 109.9 . . ?
C19A C20A H20D 109.9 . . ?
S11A C20A H20D 109.9 . . ?
H20C C20A H20D 108.3 . . ?
F6 P1 F1 179.4(4) . . ?
F6 P1 F5 90.1(4) . . ?
F1 P1 F5 90.2(4) . . ?
F6 P1 F2 89.6(4) . . ?
F1 P1 F2 90.1(4) . . ?
F5 P1 F2 179.5(5) . . ?
F6 P1 F4 89.5(4) . . ?
F1 P1 F4 91.0(3) . . ?
F5 P1 F4 90.7(4) . . ?
F2 P1 F4 89.0(4) . . ?
F6 P1 F3 90.5(3) . . ?
F1 P1 F3 89.0(4) . . ?
F5 P1 F3 90.4(4) . . ?
F2 P1 F3 89.9(4) . . ?
F4 P1 F3 178.9(4) . . ?
Cl2 C31 Cl1 111.3(5) . . ?
Cl2 C31 H31A 109.4 . . ?
Cl1 C31 H31A 109.4 . . ?
Cl2 C31 H31B 109.4 . . ?
Cl1 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
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 S1 2.263(13) . ?
Cu1 S3 2.269(14) . ?
Cu1 S2 2.270(12) . ?
Cu1 S4 2.284(11) . ?
S1 C10 1.86(2) . ?
S1 C1 1.87(2) . ?
S2 C3 1.723(17) . ?
S2 C2 1.859(18) . ?
S3 C5 1.80(2) . ?
S3 C6 1.852(17) . ?
S4 C8 1.812(18) . ?
S4 C7 1.88(2) . ?
C1 C2 1.538(14) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.519(14) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.543(13) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C7 1.542(14) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.528(14) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.537(15) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Cu2 S13 2.244(10) . ?
Cu2 S12A 2.25(2) . ?
Cu2 S14A 2.26(2) . ?
Cu2 S14 2.262(13) . ?
Cu2 S11 2.263(9) . ?
Cu2 S11A 2.27(2) . ?
Cu2 S13A 2.27(2) . ?
Cu2 S12 2.280(13) . ?
S11 C11 1.851(18) . ?
S11 C20 1.875(19) . ?
S12 C13 1.727(18) . ?
S12 C12 1.839(18) . ?
S13 C15 1.794(19) . ?
S13 C16 1.845(17) . ?
S14 C18 1.819(18) . ?
S14 C17 1.87(2) . ?
C11 C12 1.533(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.541(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.512(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S11A C11A 1.86(2) . ?
S11A C20A 1.87(2) . ?
S12A C13A 1.71(2) . ?
S12A C12A 1.85(2) . ?
S13A C15A 1.80(3) . ?
S13A C16A 1.85(2) . ?
S14A C18A 1.80(2) . ?
S14A C17A 1.87(2) . ?
C11A C12A 1.521(16) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.515(16) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A C15A 1.529(17) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.529(17) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.522(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.533(17) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
P1 F6 1.585(7) . ?
P1 F1 1.587(7) . ?
P1 F5 1.597(6) . ?
P1 F2 1.605(6) . ?
P1 F4 1.616(7) . ?
P1 F3 1.617(7) . ?
Cl1 C31 1.788(10) . ?
Cl2 C31 1.740(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
