#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010298.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_7010298
loop_
_publ_author_name
'Deivaraj, Theivanayagam C.'
'Vittal, Jagadese J.'
_publ_section_title
;
 Synthesis, structures and 31P NMR studies of
 bis(diphenylphosphino)methane adducts of copper and silver
 thiocarboxylates †
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              322
_journal_paper_doi               10.1039/b007867k
_journal_year                    2001
_chemical_formula_sum            'C81.25 H76.5 Cl6.75 Cu3 F6 O3 P7 S2'
_chemical_formula_weight         1925.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.806(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.8440(3)
_cell_length_b                   14.3432(3)
_cell_length_c                   33.9877(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.74
_cell_volume                     17384.0(5)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            41839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'hexagonal shape, cut'
_exptl_crystal_F_000             7846
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         15016
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+159.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                10697
_reflns_number_total             15016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007867k.txt
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C81.25 H76.50 Cl6.75 Cu3 F6 O3 P7 S2'
_cod_database_code               7010298
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13775(2) 0.63474(6) 0.39032(3) 0.0466(3) Uani 1 1 d . . .
Cu2 Cu 0.15876(2) 0.80981(6) 0.36406(3) 0.0405(2) Uani 1 1 d . . .
Cu3 Cu 0.08962(3) 0.83516(6) 0.42726(3) 0.0514(3) Uani 1 1 d . . .
P1 P 0.19492(5) 0.57450(12) 0.38559(5) 0.0363(4) Uani 1 1 d . . .
P2 P 0.21663(5) 0.76174(12) 0.35204(5) 0.0375(4) Uani 1 1 d . . .
P3 P 0.13992(5) 0.95398(12) 0.34560(5) 0.0396(4) Uani 1 1 d . . .
P4 P 0.08543(5) 0.98546(13) 0.41001(6) 0.0436(5) Uani 1 1 d . . .
P5 P 0.04942(6) 0.73069(14) 0.44834(6) 0.0496(5) Uani 1 1 d . . .
P6 P 0.08801(6) 0.56024(14) 0.41163(6) 0.0497(5) Uani 1 1 d . . .
S1 S 0.14903(5) 0.77511(13) 0.42984(5) 0.0448(4) Uani 1 1 d . . .
S2 S 0.11607(5) 0.70366(13) 0.32885(5) 0.0462(4) Uani 1 1 d . . .
O1 O 0.21781(18) 0.8179(6) 0.4522(2) 0.096(3) Uani 1 1 d . . .
O2 O 0.06321(16) 0.7929(4) 0.36079(18) 0.0630(15) Uani 1 1 d . . .
C1 C 0.1885(2) 0.8006(5) 0.4628(2) 0.0504(19) Uani 1 1 d . . .
C2 C 0.1840(3) 0.7965(9) 0.5052(3) 0.094(4) Uani 1 1 d . . .
H2A H 0.1584 0.7822 0.5088 0.141 Uiso 1 1 calc R . .
H2B H 0.1907 0.8556 0.5172 0.141 Uiso 1 1 calc R . .
H2C H 0.2001 0.7489 0.5174 0.141 Uiso 1 1 calc R . .
C3 C 0.0718(2) 0.7452(6) 0.3340(3) 0.056(2) Uani 1 1 d . . .
C4 C 0.0422(3) 0.7193(11) 0.3013(4) 0.122(5) Uani 1 1 d . . .
H4A H 0.0530 0.6799 0.2827 0.183 Uiso 1 1 calc R . .
H4B H 0.0325 0.7749 0.2882 0.183 Uiso 1 1 calc R . .
H4C H 0.0222 0.6867 0.3122 0.183 Uiso 1 1 calc R . .
C5 C 0.23096(18) 0.6646(4) 0.3844(2) 0.0383(15) Uani 1 1 d . . .
H5A H 0.2373 0.6881 0.4110 0.046 Uiso 1 1 calc R . .
H5B H 0.2534 0.6368 0.3758 0.046 Uiso 1 1 calc R . .
C6 C 0.0952(2) 1.0013(5) 0.3587(2) 0.0489(18) Uani 1 1 d . . .
H6A H 0.0947 1.0676 0.3530 0.059 Uiso 1 1 calc R . .
H6B H 0.0751 0.9725 0.3417 0.059 Uiso 1 1 calc R . .
C7 C 0.0454(2) 0.6254(5) 0.4178(2) 0.0531(19) Uani 1 1 d . . .
H7A H 0.0280 0.5835 0.4289 0.064 Uiso 1 1 calc R . .
H7B H 0.0341 0.6430 0.3917 0.064 Uiso 1 1 calc R . .
C1A C 0.21361(19) 0.5066(5) 0.4281(2) 0.0414(16) Uani 1 1 d . . .
C2A C 0.2268(3) 0.5487(6) 0.4630(2) 0.060(2) Uani 1 1 d . . .
H2A1 H 0.2271 0.6134 0.4646 0.072 Uiso 1 1 calc R . .
C3A C 0.2396(3) 0.4977(7) 0.4955(3) 0.070(3) Uani 1 1 d . . .
H3A H 0.2481 0.5273 0.5191 0.084 Uiso 1 1 calc R . .
C4A C 0.2398(3) 0.4018(7) 0.4931(3) 0.072(3) Uani 1 1 d . . .
H4A1 H 0.2489 0.3665 0.5149 0.086 Uiso 1 1 calc R . .
C5A C 0.2268(3) 0.3595(6) 0.4593(3) 0.076(3) Uani 1 1 d . . .
H5A1 H 0.2272 0.2948 0.4580 0.091 Uiso 1 1 calc R . .
C6A C 0.2131(2) 0.4095(5) 0.4267(2) 0.055(2) Uani 1 1 d . . .
H6A1 H 0.2035 0.3788 0.4037 0.066 Uiso 1 1 calc R . .
C1B C 0.2014(2) 0.5023(5) 0.3432(2) 0.0430(17) Uani 1 1 d . . .
C2B C 0.2362(3) 0.4611(6) 0.3396(3) 0.064(2) Uani 1 1 d . . .
H2B1 H 0.2560 0.4684 0.3592 0.077 Uiso 1 1 calc R . .
C3B C 0.2403(4) 0.4091(7) 0.3061(4) 0.088(4) Uani 1 1 d . . .
H3B H 0.2633 0.3812 0.3033 0.106 Uiso 1 1 calc R . .
C4B C 0.2115(4) 0.3978(7) 0.2773(3) 0.093(4) Uani 1 1 d . . .
H4B1 H 0.2149 0.3622 0.2551 0.112 Uiso 1 1 calc R . .
C5B C 0.1784(4) 0.4376(7) 0.2809(3) 0.098(4) Uani 1 1 d . . .
H5B1 H 0.1589 0.4300 0.2609 0.118 Uiso 1 1 calc R . .
C6B C 0.1728(3) 0.4907(6) 0.3143(3) 0.066(2) Uani 1 1 d . . .
H6B1 H 0.1496 0.5180 0.3166 0.079 Uiso 1 1 calc R . .
C1C C 0.2226(2) 0.7204(5) 0.3024(2) 0.0475(18) Uani 1 1 d . . .
C2C C 0.1946(3) 0.7371(6) 0.2728(2) 0.060(2) Uani 1 1 d . . .
H2C1 H 0.1721 0.7638 0.2785 0.072 Uiso 1 1 calc R . .
C3C C 0.1999(4) 0.7141(8) 0.2343(3) 0.089(4) Uani 1 1 d . . .
H3C H 0.1811 0.7256 0.2140 0.106 Uiso 1 1 calc R . .
C4C C 0.2334(4) 0.6738(7) 0.2262(3) 0.089(4) Uani 1 1 d . . .
H4C1 H 0.2371 0.6573 0.2004 0.107 Uiso 1 1 calc R . .
C5C C 0.2606(4) 0.6587(7) 0.2558(3) 0.087(3) Uani 1 1 d . . .
H5C H 0.2831 0.6322 0.2501 0.104 Uiso 1 1 calc R . .
C6C C 0.2560(3) 0.6814(6) 0.2942(3) 0.067(2) Uani 1 1 d . . .
H6C H 0.2751 0.6705 0.3144 0.080 Uiso 1 1 calc R . .
C1D C 0.2565(2) 0.8405(5) 0.3605(2) 0.0451(17) Uani 1 1 d . . .
C2D C 0.2631(2) 0.9032(5) 0.3311(3) 0.057(2) Uani 1 1 d . . .
H2D H 0.2477 0.9028 0.3074 0.069 Uiso 1 1 calc R . .
C3D C 0.2922(3) 0.9669(6) 0.3366(4) 0.078(3) Uani 1 1 d . . .
H3D H 0.2961 1.0104 0.3172 0.094 Uiso 1 1 calc R . .
C4D C 0.3154(3) 0.9643(7) 0.3713(4) 0.087(3) Uani 1 1 d . . .
H4D H 0.3358 1.0046 0.3747 0.104 Uiso 1 1 calc R . .
C5D C 0.3093(3) 0.9052(7) 0.4004(3) 0.081(3) Uani 1 1 d . . .
H5D H 0.3247 0.9065 0.4241 0.097 Uiso 1 1 calc R . .
C6D C 0.2799(2) 0.8418(6) 0.3949(3) 0.062(2) Uani 1 1 d . . .
H6D H 0.2761 0.7997 0.4149 0.074 Uiso 1 1 calc R . .
C1E C 0.1729(2) 1.0482(5) 0.3583(2) 0.0437(17) Uani 1 1 d . . .
C2E C 0.1688(3) 1.1356(5) 0.3405(2) 0.059(2) Uani 1 1 d . . .
H2E H 0.1483 1.1475 0.3222 0.071 Uiso 1 1 calc R . .
C3E C 0.1947(3) 1.2033(6) 0.3497(3) 0.076(3) Uani 1 1 d . . .
H3E H 0.1918 1.2615 0.3377 0.091 Uiso 1 1 calc R . .
C4E C 0.2247(3) 1.1866(7) 0.3762(3) 0.076(3) Uani 1 1 d . . .
H4E H 0.2426 1.2328 0.3822 0.092 Uiso 1 1 calc R . .
C5E C 0.2285(3) 1.1013(7) 0.3941(3) 0.066(2) Uani 1 1 d . . .
H5E H 0.2490 1.0900 0.4125 0.079 Uiso 1 1 calc R . .
C6E C 0.2025(2) 1.0320(5) 0.3855(2) 0.0509(19) Uani 1 1 d . . .
H6E H 0.2052 0.9746 0.3982 0.061 Uiso 1 1 calc R . .
C1F C 0.1331(2) 0.9579(5) 0.2920(2) 0.0483(18) Uani 1 1 d . . .
C2F C 0.1633(3) 0.9764(6) 0.2709(3) 0.064(2) Uani 1 1 d . . .
H2F H 0.1860 0.9937 0.2845 0.076 Uiso 1 1 calc R . .
C3F C 0.1605(3) 0.9701(8) 0.2310(3) 0.081(3) Uani 1 1 d . . .
H3F H 0.1811 0.9838 0.2175 0.098 Uiso 1 1 calc R . .
C4F C 0.1280(4) 0.9441(8) 0.2110(3) 0.099(4) Uani 1 1 d . . .
H4F H 0.1259 0.9396 0.1835 0.119 Uiso 1 1 calc R . .
C5F C 0.0975(4) 0.9239(12) 0.2320(3) 0.125(5) Uani 1 1 d . . .
H5F H 0.0748 0.9052 0.2186 0.150 Uiso 1 1 calc R . .
C6F C 0.1011(3) 0.9316(9) 0.2718(3) 0.093(4) Uani 1 1 d . . .
H6F H 0.0806 0.9181 0.2856 0.111 Uiso 1 1 calc R . .
C1G C 0.1157(2) 1.0661(5) 0.4383(2) 0.0465(18) Uani 1 1 d . . .
C2G C 0.1225(3) 1.1560(6) 0.4261(3) 0.061(2) Uani 1 1 d . . .
H2G H 0.1120 1.1767 0.4015 0.074 Uiso 1 1 calc R . .
C3G C 0.1445(3) 1.2142(6) 0.4502(3) 0.071(3) Uani 1 1 d . . .
H3G H 0.1489 1.2747 0.4419 0.086 Uiso 1 1 calc R . .
C4G C 0.1600(3) 1.1854(8) 0.4859(3) 0.078(3) Uani 1 1 d . . .
H4G H 0.1745 1.2264 0.5022 0.094 Uiso 1 1 calc R . .
C5G C 0.1545(3) 1.0970(8) 0.4983(3) 0.081(3) Uani 1 1 d . . .
H5G H 0.1658 1.0769 0.5227 0.098 Uiso 1 1 calc R . .
C6G C 0.1321(2) 1.0373(6) 0.4745(3) 0.062(2) Uani 1 1 d . . .
H6G H 0.1280 0.9769 0.4831 0.075 Uiso 1 1 calc R . .
C1H C 0.0392(2) 1.0389(6) 0.4075(2) 0.053(2) Uani 1 1 d . . .
C2H C 0.0101(2) 0.9878(7) 0.3900(3) 0.075(3) Uani 1 1 d . . .
H2H H 0.0144 0.9284 0.3805 0.090 Uiso 1 1 calc R . .
C3H C -0.0255(3) 1.0237(9) 0.3864(3) 0.087(3) Uani 1 1 d . . .
H3H H -0.0451 0.9894 0.3735 0.105 Uiso 1 1 calc R . .
C4H C -0.0327(3) 1.1089(10) 0.4016(4) 0.096(4) Uani 1 1 d . . .
H4H H -0.0571 1.1316 0.3999 0.115 Uiso 1 1 calc R . .
C5H C -0.0043(4) 1.1598(10) 0.4189(4) 0.115(5) Uani 1 1 d . . .
H5H H -0.0088 1.2185 0.4290 0.137 Uiso 1 1 calc R . .
C6H C 0.0322(3) 1.1242(8) 0.4218(3) 0.088(3) Uani 1 1 d . . .
H6H H 0.0519 1.1597 0.4338 0.106 Uiso 1 1 calc R . .
C1I C 0.0016(2) 0.7728(6) 0.4455(3) 0.057(2) Uani 1 1 d . . .
C2I C -0.0063(3) 0.8376(9) 0.4732(3) 0.096(4) Uani 1 1 d . . .
H2I H 0.0122 0.8552 0.4929 0.116 Uiso 1 1 calc R . .
C3I C -0.0419(4) 0.8773(11) 0.4721(5) 0.129(6) Uani 1 1 d . . .
H3I H -0.0473 0.9194 0.4915 0.154 Uiso 1 1 calc R . .
C4I C -0.0688(4) 0.8540(12) 0.4423(5) 0.121(6) Uani 1 1 d . . .
H4I H -0.0925 0.8808 0.4409 0.146 Uiso 1 1 calc R . .
C5I C -0.0606(3) 0.7945(11) 0.4164(5) 0.115(5) Uani 1 1 d . . .
H5I H -0.0790 0.7793 0.3961 0.138 Uiso 1 1 calc R . .
C6I C -0.0254(3) 0.7505(8) 0.4169(4) 0.088(3) Uani 1 1 d . . .
H6I H -0.0210 0.7069 0.3977 0.106 Uiso 1 1 calc R . .
C1J C 0.0577(2) 0.6884(5) 0.4984(2) 0.0505(19) Uani 1 1 d . . .
C2J C 0.0849(3) 0.7294(7) 0.5232(3) 0.065(2) Uani 1 1 d . . .
H2J H 0.0988 0.7785 0.5143 0.078 Uiso 1 1 calc R . .
C3J C 0.0919(3) 0.6980(8) 0.5618(3) 0.082(3) Uani 1 1 d . . .
H3J H 0.1106 0.7261 0.5786 0.099 Uiso 1 1 calc R . .
C4J C 0.0720(4) 0.6273(8) 0.5753(3) 0.088(3) Uani 1 1 d . . .
H4J H 0.0768 0.6060 0.6012 0.105 Uiso 1 1 calc R . .
C5J C 0.0445(3) 0.5877(7) 0.5498(3) 0.087(3) Uani 1 1 d . . .
H5J H 0.0305 0.5388 0.5588 0.105 Uiso 1 1 calc R . .
C6J C 0.0368(3) 0.6176(6) 0.5120(3) 0.068(2) Uani 1 1 d . . .
H6J H 0.0176 0.5903 0.4954 0.082 Uiso 1 1 calc R . .
C1K C 0.0954(2) 0.4912(5) 0.4557(3) 0.055(2) Uani 1 1 d . . .
C2K C 0.0705(3) 0.4228(7) 0.4649(3) 0.084(3) Uani 1 1 d . . .
H2K H 0.0486 0.4135 0.4482 0.101 Uiso 1 1 calc R . .
C3K C 0.0772(4) 0.3683(8) 0.4979(4) 0.103(4) Uani 1 1 d . . .
H3K H 0.0609 0.3205 0.5030 0.123 Uiso 1 1 calc R . .
C4K C 0.1087(4) 0.3859(9) 0.5236(4) 0.104(4) Uani 1 1 d . . .
H4K H 0.1129 0.3522 0.5470 0.125 Uiso 1 1 calc R . .
C5K C 0.1335(4) 0.4527(8) 0.5147(3) 0.093(3) Uani 1 1 d . . .
H5K H 0.1551 0.4635 0.5317 0.112 Uiso 1 1 calc R . .
C6K C 0.1267(3) 0.5038(6) 0.4808(3) 0.071(3) Uani 1 1 d . . .
H6K H 0.1440 0.5485 0.4749 0.085 Uiso 1 1 calc R . .
C1L C 0.0718(3) 0.4723(7) 0.3759(3) 0.067(2) Uiso 1 1 d . . .
C2L C 0.0975(3) 0.4102(8) 0.3658(3) 0.088(3) Uiso 1 1 d . . .
H2L H 0.1221 0.4150 0.3773 0.106 Uiso 1 1 calc R . .
C3L C 0.0880(5) 0.3387(11) 0.3385(4) 0.123(5) Uiso 1 1 d . . .
H3L H 0.1054 0.2937 0.3330 0.148 Uiso 1 1 calc R . .
C4L C 0.0539(6) 0.3375(15) 0.3209(6) 0.172(7) Uiso 1 1 d . . .
H4L H 0.0484 0.2924 0.3015 0.206 Uiso 1 1 calc R . .
C5L C 0.0258(7) 0.3962(18) 0.3284(7) 0.217(10) Uiso 1 1 d . . .
H5L H 0.0017 0.3909 0.3157 0.260 Uiso 1 1 calc R . .
C6L C 0.0362(5) 0.4689(12) 0.3581(5) 0.136(5) Uiso 1 1 d . . .
H6L H 0.0185 0.5122 0.3646 0.163 Uiso 1 1 calc R . .
P7 P 0.15505(6) 0.05619(17) 0.10462(6) 0.0599(6) Uani 1 1 d D . .
F1 F 0.12134(15) 0.0867(6) 0.12655(18) 0.133(3) Uani 1 1 d D . .
F2 F 0.1668(2) 0.1600(4) 0.0994(2) 0.137(3) Uani 1 1 d D . .
F3 F 0.18930(15) 0.0272(6) 0.08273(17) 0.125(3) Uani 1 1 d D . .
F4 F 0.1442(2) -0.0467(4) 0.1092(2) 0.143(3) Uani 1 1 d D . .
F5 F 0.17988(15) 0.0525(5) 0.14502(14) 0.100(2) Uani 1 1 d D . .
F6 F 0.13018(15) 0.0604(5) 0.06413(14) 0.0959(19) Uani 1 1 d D . .
C1S C 0.1105(3) 0.2218(8) 0.1970(3) 0.108(4) Uani 1 1 d D A 1
H1S H 0.1132 0.1616 0.1839 0.161 Uiso 1 1 calc R A 1
Cl1 Cl 0.1393(2) 0.3087(6) 0.1780(3) 0.1718(19) Uiso 0.70 1 d PD A 1
Cl2 Cl 0.0656(2) 0.2685(6) 0.1852(2) 0.1718(19) Uiso 0.70 1 d PD A 1
Cl3 Cl 0.1222(2) 0.2142(6) 0.2458(2) 0.1718(19) Uiso 0.70 1 d PD A 1
Cl1A Cl 0.1473(4) 0.2866(13) 0.1907(5) 0.152(4) Uiso 0.30 1 d PD B 2
Cl2A Cl 0.0705(4) 0.2354(12) 0.1695(4) 0.152(4) Uiso 0.30 1 d PD C 2
Cl3A Cl 0.1020(4) 0.1915(12) 0.2441(3) 0.152(4) Uiso 0.30 1 d PD D 2
C2S C -0.0187(11) 1.0502(13) 0.2568(5) 0.214(3) Uiso 0.50 1 d PD . 3
Cl4 Cl 0.0147(4) 1.1206(9) 0.2856(4) 0.214(3) Uiso 0.50 1 d PD . 3
Cl5 Cl -0.0007(4) 0.9376(9) 0.2719(3) 0.214(3) Uiso 0.50 1 d PD . 3
Cl6 Cl -0.0046(4) 1.0588(9) 0.2084(4) 0.214(3) Uiso 0.50 1 d PD . 3
C3S C 0.0428(13) 0.3899(19) 0.6703(10) 0.211(6) Uiso 0.25 1 d PD E 4
Cl7 Cl 0.0812(8) 0.4342(17) 0.6469(7) 0.211(6) Uiso 0.25 1 d PD E 4
Cl8 Cl 0.0451(8) 0.4543(17) 0.7149(8) 0.211(6) Uiso 0.25 1 d PD E 4
Cl9 Cl 0.0619(9) 0.2813(15) 0.6875(8) 0.211(6) Uiso 0.25 1 d PD E 4
C4S C 0.1090(13) 0.4009(19) 0.7273(11) 0.195(6) Uiso 0.25 1 d PD E 5
Cl10 Cl 0.0857(8) 0.2984(14) 0.7089(8) 0.195(6) Uiso 0.25 1 d PD E 5
Cl11 Cl 0.1156(8) 0.4539(18) 0.6814(8) 0.195(6) Uiso 0.25 1 d PD E 5
Cl12 Cl 0.0726(9) 0.4709(17) 0.7427(8) 0.195(6) Uiso 0.25 1 d PD E 5
C5S C 0.091(3) 0.483(7) 0.7026(10) 0.244(9) Uiso 0.25 1 d PD . .
Cl13 Cl 0.1120(10) 0.382(3) 0.7142(9) 0.244(9) Uiso 0.25 1 d PD E .
Cl14 Cl 0.0604(9) 0.460(2) 0.6640(9) 0.244(9) Uiso 0.25 1 d PD E .
Cl15 Cl 0.0669(11) 0.508(3) 0.7403(10) 0.244(9) Uiso 0.25 1 d PD E .
O1S O 0.0519(6) 0.3431(16) 0.6959(6) 0.130(6) Uiso 0.50 1 d P . .
O2S O 0.1193(14) 0.445(4) 0.7003(14) 0.130(6) Uiso 0.25 1 d P E .
O3S O 0.0965(13) 0.404(3) 0.7278(13) 0.130(6) Uiso 0.25 1 d P E .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 P6 126.62(8) . . ?
P1 Cu1 S2 108.54(7) . . ?
P6 Cu1 S2 106.30(8) . . ?
P1 Cu1 S1 104.85(7) . . ?
P6 Cu1 S1 107.87(8) . . ?
S2 Cu1 S1 99.37(7) . . ?
P1 Cu1 Cu2 92.62(5) . . ?
P6 Cu1 Cu2 140.74(7) . . ?
S2 Cu1 Cu2 54.44(5) . . ?
S1 Cu1 Cu2 52.92(5) . . ?
P3 Cu2 P2 119.06(7) . . ?
P3 Cu2 S1 113.04(7) . . ?
P2 Cu2 S1 109.53(7) . . ?
P3 Cu2 S2 106.70(8) . . ?
P2 Cu2 S2 105.52(7) . . ?
S1 Cu2 S2 101.08(7) . . ?
P3 Cu2 Cu1 146.51(6) . . ?
P2 Cu2 Cu1 93.75(5) . . ?
S1 Cu2 Cu1 55.61(5) . . ?
S2 Cu2 Cu1 53.72(5) . . ?
P4 Cu3 P5 134.35(8) . . ?
P4 Cu3 S1 114.21(8) . . ?
P5 Cu3 S1 111.16(8) . . ?
P4 Cu3 O2 89.27(15) . . ?
P5 Cu3 O2 85.89(15) . . ?
S1 Cu3 O2 102.39(14) . . ?
C1B P1 C1A 105.1(3) . . ?
C1B P1 C5 103.8(3) . . ?
C1A P1 C5 101.0(3) . . ?
C1B P1 Cu1 118.0(3) . . ?
C1A P1 Cu1 114.6(2) . . ?
C5 P1 Cu1 112.4(2) . . ?
C5 P2 C1C 105.0(3) . . ?
C5 P2 C1D 102.1(3) . . ?
C1C P2 C1D 100.7(3) . . ?
C5 P2 Cu2 109.4(2) . . ?
C1C P2 Cu2 117.5(3) . . ?
C1D P2 Cu2 120.1(2) . . ?
C1F P3 C1E 103.5(3) . . ?
C1F P3 C6 101.6(3) . . ?
C1E P3 C6 103.2(3) . . ?
C1F P3 Cu2 108.4(2) . . ?
C1E P3 Cu2 116.6(3) . . ?
C6 P3 Cu2 121.2(2) . . ?
C1G P4 C1H 104.6(4) . . ?
C1G P4 C6 105.5(4) . . ?
C1H P4 C6 99.5(3) . . ?
C1G P4 Cu3 117.4(3) . . ?
C1H P4 Cu3 117.0(3) . . ?
C6 P4 Cu3 110.9(3) . . ?
C1J P5 C1I 103.1(4) . . ?
C1J P5 C7 104.7(4) . . ?
C1I P5 C7 103.1(4) . . ?
C1J P5 Cu3 118.5(3) . . ?
C1I P5 Cu3 113.2(3) . . ?
C7 P5 Cu3 112.7(2) . . ?
C1K P6 C1L 100.8(4) . . ?
C1K P6 C7 104.1(4) . . ?
C1L P6 C7 102.7(4) . . ?
C1K P6 Cu1 118.3(3) . . ?
C1L P6 Cu1 109.0(3) . . ?
C7 P6 Cu1 119.5(3) . . ?
C1 S1 Cu3 129.3(3) . . ?
C1 S1 Cu2 112.1(3) . . ?
Cu3 S1 Cu2 96.36(8) . . ?
C1 S1 Cu1 127.2(3) . . ?
Cu3 S1 Cu1 100.85(8) . . ?
Cu2 S1 Cu1 71.47(6) . . ?
C3 S2 Cu1 106.1(3) . . ?
C3 S2 Cu2 106.2(3) . . ?
Cu1 S2 Cu2 71.84(6) . . ?
C3 O2 Cu3 137.6(6) . . ?
O1 C1 C2 120.1(8) . . ?
O1 C1 S1 122.6(7) . . ?
C2 C1 S1 117.3(7) . . ?
O2 C3 C4 119.1(9) . . ?
O2 C3 S2 125.6(7) . . ?
C4 C3 S2 115.3(7) . . ?
P2 C5 P1 113.4(4) . . ?
P4 C6 P3 116.3(4) . . ?
P6 C7 P5 118.0(4) . . ?
C2A C1A C6A 118.2(7) . . ?
C2A C1A P1 121.4(6) . . ?
C6A C1A P1 120.3(6) . . ?
C3A C2A C1A 121.5(8) . . ?
C2A C3A C4A 119.4(9) . . ?
C5A C4A C3A 120.0(8) . . ?
C4A C5A C6A 121.5(8) . . ?
C5A C6A C1A 119.4(8) . . ?
C6B C1B C2B 120.0(8) . . ?
C6B C1B P1 119.9(6) . . ?
C2B C1B P1 120.1(6) . . ?
C3B C2B C1B 118.3(10) . . ?
C4B C3B C2B 121.4(10) . . ?
C5B C4B C3B 120.1(10) . . ?
C4B C5B C6B 120.6(11) . . ?
C1B C6B C5B 119.6(10) . . ?
C2C C1C C6C 120.7(8) . . ?
C2C C1C P2 118.6(6) . . ?
C6C C1C P2 120.4(7) . . ?
C1C C2C C3C 119.6(9) . . ?
C2C C3C C4C 119.6(11) . . ?
C5C C4C C3C 119.5(9) . . ?
C4C C5C C6C 121.9(10) . . ?
C5C C6C C1C 118.6(10) . . ?
C6D C1D C2D 118.4(8) . . ?
C6D C1D P2 123.2(6) . . ?
C2D C1D P2 118.4(6) . . ?
C1D C2D C3D 120.7(9) . . ?
C4D C3D C2D 118.7(9) . . ?
C5D C4D C3D 121.5(9) . . ?
C4D C5D C6D 119.6(10) . . ?
C1D C6D C5D 121.0(9) . . ?
C6E C1E C2E 119.4(8) . . ?
C6E C1E P3 118.7(6) . . ?
C2E C1E P3 121.9(6) . . ?
C3E C2E C1E 120.2(9) . . ?
C4E C3E C2E 120.4(9) . . ?
C3E C4E C5E 119.5(9) . . ?
C4E C5E C6E 121.1(9) . . ?
C1E C6E C5E 119.3(8) . . ?
C6F C1F C2F 117.7(8) . . ?
C6F C1F P3 122.1(6) . . ?
C2F C1F P3 119.6(7) . . ?
C3F C2F C1F 121.6(10) . . ?
C4F C3F C2F 120.1(10) . . ?
C3F C4F C5F 118.9(10) . . ?
C6F C5F C4F 119.6(12) . . ?
C1F C6F C5F 122.1(10) . . ?
C6G C1G C2G 118.5(8) . . ?
C6G C1G P4 117.8(6) . . ?
C2G C1G P4 123.6(6) . . ?
C3G C2G C1G 119.9(8) . . ?
C4G C3G C2G 120.9(9) . . ?
C3G C4G C5G 120.6(10) . . ?
C4G C5G C6G 119.4(10) . . ?
C1G C6G C5G 120.6(9) . . ?
C6H C1H C2H 119.1(8) . . ?
C6H C1H P4 124.3(7) . . ?
C2H C1H P4 116.5(7) . . ?
C1H C2H C3H 120.1(10) . . ?
C4H C3H C2H 120.9(11) . . ?
C5H C4H C3H 119.5(10) . . ?
C4H C5H C6H 119.8(11) . . ?
C1H C6H C5H 120.7(11) . . ?
C6I C1I C2I 118.3(9) . . ?
C6I C1I P5 124.7(8) . . ?
C2I C1I P5 116.9(8) . . ?
C1I C2I C3I 120.8(13) . . ?
C4I C3I C2I 119.6(14) . . ?
C5I C4I C3I 118.6(13) . . ?
C4I C5I C6I 123.8(15) . . ?
C1I C6I C5I 118.8(12) . . ?
C2J C1J C6J 119.8(8) . . ?
C2J C1J P5 118.6(6) . . ?
C6J C1J P5 121.6(7) . . ?
C1J C2J C3J 119.7(9) . . ?
C4J C3J C2J 121.1(10) . . ?
C3J C4J C5J 118.0(10) . . ?
C6J C5J C4J 122.2(10) . . ?
C5J C6J C1J 119.2(10) . . ?
C6K C1K C2K 117.7(9) . . ?
C6K C1K P6 119.9(7) . . ?
C2K C1K P6 122.4(8) . . ?
C3K C2K C1K 121.7(11) . . ?
C2K C3K C4K 118.7(12) . . ?
C5K C4K C3K 119.9(12) . . ?
C4K C5K C6K 120.0(12) . . ?
C1K C6K C5K 121.9(10) . . ?
C2L C1L C6L 120.0(12) . . ?
C2L C1L P6 116.7(8) . . ?
C6L C1L P6 123.2(10) . . ?
C1L C2L C3L 121.5(12) . . ?
C4L C3L C2L 117.8(17) . . ?
C3L C4L C5L 126(2) . . ?
C4L C5L C6L 115(2) . . ?
C1L C6L C5L 119.5(17) . . ?
F4 P7 F1 90.3(4) . . ?
F4 P7 F3 90.6(4) . . ?
F1 P7 F3 179.0(5) . . ?
F4 P7 F5 90.4(4) . . ?
F1 P7 F5 89.4(3) . . ?
F3 P7 F5 90.3(3) . . ?
F4 P7 F2 178.7(5) . . ?
F1 P7 F2 91.0(4) . . ?
F3 P7 F2 88.0(4) . . ?
F5 P7 F2 89.7(4) . . ?
F4 P7 F6 89.9(4) . . ?
F1 P7 F6 90.5(3) . . ?
F3 P7 F6 89.8(3) . . ?
F5 P7 F6 179.7(4) . . ?
F2 P7 F6 90.0(4) . . ?
Cl3 C1S Cl2 112.5(7) . . ?
Cl3 C1S Cl1 107.9(7) . . ?
Cl2 C1S Cl1 101.8(6) . . ?
Cl6 C2S C2S 77(2) 2 2 ?
Cl6 C2S Cl6 126(3) 2 . ?
C2S C2S Cl6 49.4(12) 2 . ?
Cl6 C2S Cl4 123(2) 2 2 ?
C2S C2S Cl4 65.8(13) 2 2 ?
Cl6 C2S Cl4 32.2(7) . 2 ?
Cl6 C2S Cl4 33.4(8) 2 . ?
C2S C2S Cl4 65.6(18) 2 . ?
Cl6 C2S Cl4 103.4(17) . . ?
Cl4 C2S Cl4 91.0(13) 2 . ?
Cl6 C2S Cl5 70.6(12) 2 . ?
C2S C2S Cl5 77.1(15) 2 . ?
Cl6 C2S Cl5 101.6(16) . . ?
Cl4 C2S Cl5 133(2) 2 . ?
Cl4 C2S Cl5 98.7(15) . . ?
Cl6 C2S Cl5 106(2) 2 2 ?
C2S C2S Cl5 58.7(9) 2 2 ?
Cl6 C2S Cl5 57.9(10) . 2 ?
Cl4 C2S Cl5 90.1(12) 2 2 ?
Cl4 C2S Cl5 118(2) . 2 ?
Cl5 C2S Cl5 45.3(9) . 2 ?
Cl6 Cl4 C2S 73.6(12) 2 2 ?
Cl6 Cl4 C2S 50.5(13) 2 . ?
C2S Cl4 C2S 49(2) 2 . ?
Cl5 Cl5 C2S 76.3(8) 2 . ?
Cl5 Cl5 Cl6 110.1(6) 2 2 ?
C2S Cl5 Cl6 44.3(8) . 2 ?
Cl5 Cl5 C2S 58.4(6) 2 2 ?
C2S Cl5 C2S 44(2) . 2 ?
Cl6 Cl5 C2S 53.7(5) 2 2 ?
Cl4 Cl6 C2S 96.2(17) 2 2 ?
Cl4 Cl6 C2S 74.2(14) 2 . ?
C2S Cl6 C2S 54(3) 2 . ?
Cl4 Cl6 Cl5 142.3(16) 2 2 ?
C2S Cl6 Cl5 65.1(10) 2 2 ?
C2S Cl6 Cl5 68.4(9) . 2 ?
O1S C3S Cl14 121(5) . . ?
O1S C3S Cl8 70(2) . . ?
Cl14 C3S Cl8 75(2) . . ?
O1S C3S Cl7 113(4) . . ?
Cl14 C3S Cl7 35.5(17) . . ?
Cl8 C3S Cl7 103.2(19) . . ?
O1S C3S Cl9 31.5(15) . . ?
Cl14 C3S Cl9 126(4) . . ?
Cl8 C3S Cl9 101.2(19) . . ?
Cl7 C3S Cl9 99.9(18) . . ?
Cl14 Cl7 C3S 42(2) . . ?
Cl14 Cl7 C5S 55(3) . . ?
C3S Cl7 C5S 77(4) . . ?
Cl15 Cl8 O1S 132(3) . . ?
Cl15 Cl8 C3S 145(3) . . ?
O1S Cl8 C3S 37.1(13) . . ?
Cl15 Cl8 C5S 62(2) . . ?
O1S Cl8 C5S 88(3) . . ?
C3S Cl8 C5S 83(2) . . ?
Cl15 Cl8 Cl14 111(2) . . ?
O1S Cl8 Cl14 68.3(14) . . ?
C3S Cl8 Cl14 38.8(15) . . ?
C5S Cl8 Cl14 54.0(11) . . ?
Cl15 Cl8 O3S 67(2) . . ?
O1S Cl8 O3S 65.6(17) . . ?
C3S Cl8 O3S 88(2) . . ?
C5S Cl8 O3S 44(2) . . ?
Cl14 Cl8 O3S 82.4(18) . . ?
O1S Cl9 C3S 35.5(19) . . ?
O1S Cl9 Cl13 69(2) . . ?
C3S Cl9 Cl13 81.1(18) . . ?
Cl13 C4S O2S 62(5) . . ?
Cl13 C4S C5S 92(6) . . ?
O2S C4S C5S 48(4) . . ?
Cl13 C4S Cl12 138(8) . . ?
O2S C4S Cl12 103(4) . . ?
C5S C4S Cl12 57(3) . . ?
Cl13 C4S Cl11 56(5) . . ?
O2S C4S Cl11 13(3) . . ?
C5S C4S Cl11 44(3) . . ?
Cl12 C4S Cl11 100.8(19) . . ?
Cl13 C4S Cl10 55(5) . . ?
O2S C4S Cl10 110(4) . . ?
C5S C4S Cl10 107(5) . . ?
Cl12 C4S Cl10 104(2) . . ?
Cl11 C4S Cl10 98.4(18) . . ?
Cl13 C4S Cl15 135(8) . . ?
O2S C4S Cl15 93(3) . . ?
C5S C4S Cl15 48(2) . . ?
Cl12 C4S Cl15 9.8(16) . . ?
Cl11 C4S Cl15 92(2) . . ?
Cl10 C4S Cl15 110(3) . . ?
O1S Cl10 Cl13 100(2) . . ?
O1S Cl10 O3S 82(2) . . ?
Cl13 Cl10 O3S 29.2(18) . . ?
O1S Cl10 C4S 95(2) . . ?
Cl13 Cl10 C4S 16.8(15) . . ?
O3S Cl10 C4S 15(2) . . ?
O2S Cl11 C5S 66(6) . . ?
O2S Cl11 Cl13 34(5) . . ?
C5S Cl11 Cl13 72(4) . . ?
O2S Cl11 C4S 24(6) . . ?
C5S Cl11 C4S 58(3) . . ?
Cl13 Cl11 C4S 16.9(16) . . ?
O2S Cl11 O3S 34(5) . . ?
C5S Cl11 O3S 48(4) . . ?
Cl13 Cl11 O3S 24.2(18) . . ?
C4S Cl11 O3S 13(2) . . ?
O2S Cl11 Cl14 113(6) . . ?
C5S Cl11 Cl14 56(3) . . ?
Cl13 Cl11 Cl14 95(2) . . ?
C4S Cl11 Cl14 93.4(19) . . ?
O3S Cl11 Cl14 80.5(19) . . ?
Cl15 Cl12 O3S 143(6) . . ?
Cl15 Cl12 C5S 87(5) . . ?
O3S Cl12 C5S 56(3) . . ?
Cl15 Cl12 C4S 138(6) . . ?
O3S Cl12 C4S 10(3) . . ?
C5S Cl12 C4S 54(2) . . ?
Cl15 Cl12 Cl13 135(6) . . ?
O3S Cl12 Cl13 8(3) . . ?
C5S Cl12 Cl13 49(2) . . ?
C4S Cl12 Cl13 9.4(18) . . ?
O2S C5S Cl11 31(3) . . ?
O2S C5S O3S 66(4) . . ?
Cl11 C5S O3S 91(3) . . ?
O2S C5S C4S 50(3) . . ?
Cl11 C5S C4S 78(2) . . ?
O3S C5S C4S 17(2) . . ?
O2S C5S Cl12 117(5) . . ?
Cl11 C5S Cl12 146(5) . . ?
O3S C5S Cl12 56(4) . . ?
C4S C5S Cl12 69(3) . . ?
O2S C5S Cl13 39(3) . . ?
Cl11 C5S Cl13 62(2) . . ?
O3S C5S Cl13 30(2) . . ?
C4S C5S Cl13 19.0(18) . . ?
Cl12 C5S Cl13 85(5) . . ?
O2S C5S Cl15 133(4) . . ?
Cl11 C5S Cl15 164(2) . . ?
O3S C5S Cl15 76(4) . . ?
C4S C5S Cl15 88(4) . . ?
Cl12 C5S Cl15 20.1(18) . . ?
Cl13 C5S Cl15 105(5) . . ?
O2S C5S Cl14 111(4) . . ?
Cl11 C5S Cl14 86(2) . . ?
O3S C5S Cl14 110(8) . . ?
C4S C5S Cl14 119(7) . . ?
Cl12 C5S Cl14 110(7) . . ?
Cl13 C5S Cl14 105(5) . . ?
Cl15 C5S Cl14 107(5) . . ?
O2S C5S Cl8 137(9) . . ?
Cl11 C5S Cl8 140(7) . . ?
O3S C5S Cl8 75(6) . . ?
C4S C5S Cl8 92(6) . . ?
Cl12 C5S Cl8 45(3) . . ?
Cl13 C5S Cl8 98(7) . . ?
Cl15 C5S Cl8 46(3) . . ?
Cl14 C5S Cl8 65(4) . . ?
O2S C5S Cl7 81(3) . . ?
Cl11 C5S Cl7 54.3(19) . . ?
O3S C5S Cl7 107(5) . . ?
C4S C5S Cl7 106(4) . . ?
Cl12 C5S Cl7 136(8) . . ?
Cl13 C5S Cl7 87(2) . . ?
Cl15 C5S Cl7 138(6) . . ?
Cl14 C5S Cl7 31.5(13) . . ?
Cl8 C5S Cl7 93(4) . . ?
C4S Cl13 O3S 31(7) . . ?
C4S Cl13 O2S 91(6) . . ?
O3S Cl13 O2S 98(6) . . ?
C4S Cl13 Cl10 109(6) . . ?
O3S Cl13 Cl10 85(6) . . ?
O2S Cl13 Cl10 142(4) . . ?
C4S Cl13 Cl11 107(6) . . ?
O3S Cl13 Cl11 106(6) . . ?
O2S Cl13 Cl11 21(3) . . ?
Cl10 Cl13 Cl11 123(3) . . ?
C4S Cl13 C5S 69(6) . . ?
O3S Cl13 C5S 60(5) . . ?
O2S Cl13 C5S 44(5) . . ?
Cl10 Cl13 C5S 114(5) . . ?
Cl11 Cl13 C5S 46(3) . . ?
C4S Cl13 Cl12 32(6) . . ?
O3S Cl13 Cl12 14(5) . . ?
O2S Cl13 Cl12 85(4) . . ?
Cl10 Cl13 Cl12 95(2) . . ?
Cl11 Cl13 Cl12 92.1(19) . . ?
C5S Cl13 Cl12 46(3) . . ?
C4S Cl13 Cl9 114(6) . . ?
O3S Cl13 Cl9 85(5) . . ?
O2S Cl13 Cl9 123(4) . . ?
Cl10 Cl13 Cl9 19.2(12) . . ?
Cl11 Cl13 Cl9 104(2) . . ?
C5S Cl13 Cl9 98(4) . . ?
Cl12 Cl13 Cl9 91.5(18) . . ?
Cl7 Cl14 C3S 103(3) . . ?
Cl7 Cl14 C5S 93(3) . . ?
C3S Cl14 C5S 110(5) . . ?
Cl7 Cl14 Cl8 142(3) . . ?
C3S Cl14 Cl8 66.2(19) . . ?
C5S Cl14 Cl8 61(4) . . ?
Cl7 Cl14 Cl11 55(2) . . ?
C3S Cl14 Cl11 115(3) . . ?
C5S Cl14 Cl11 39(2) . . ?
Cl8 Cl14 Cl11 95.6(18) . . ?
Cl7 Cl14 O1S 99(3) . . ?
C3S Cl14 O1S 28(3) . . ?
C5S Cl14 O1S 82(4) . . ?
Cl8 Cl14 O1S 53.0(12) . . ?
Cl11 Cl14 O1S 90.3(15) . . ?
Cl12 Cl15 Cl8 75(6) . . ?
Cl12 Cl15 C5S 73(5) . . ?
Cl8 Cl15 C5S 72(4) . . ?
Cl12 Cl15 O3S 26(5) . . ?
Cl8 Cl15 O3S 73(2) . . ?
C5S Cl15 O3S 46(3) . . ?
Cl12 Cl15 C4S 32(5) . . ?
Cl8 Cl15 C4S 81(2) . . ?
C5S Cl15 C4S 44(2) . . ?
O3S Cl15 C4S 8.8(18) . . ?
Cl9 O1S C3S 113(3) . . ?
Cl9 O1S Cl10 51(2) . . ?
C3S O1S Cl10 134(3) . . ?
Cl9 O1S Cl8 167(3) . . ?
C3S O1S Cl8 72.5(17) . . ?
Cl10 O1S Cl8 117(2) . . ?
Cl9 O1S Cl14 120(2) . . ?
C3S O1S Cl14 31(3) . . ?
Cl10 O1S Cl14 112.0(18) . . ?
Cl8 O1S Cl14 58.7(12) . . ?
Cl11 O2S Cl13 125(8) . . ?
Cl11 O2S C5S 83(7) . . ?
Cl13 O2S C5S 97(7) . . ?
Cl11 O2S C4S 144(8) . . ?
Cl13 O2S C4S 27(3) . . ?
C5S O2S C4S 82(6) . . ?
Cl11 O2S O3S 131(7) . . ?
Cl13 O2S O3S 34(3) . . ?
C5S O2S O3S 66(6) . . ?
C4S O2S O3S 17(3) . . ?
Cl13 O3S Cl12 158(7) . . ?
Cl13 O3S C5S 91(5) . . ?
Cl12 O3S C5S 68(3) . . ?
Cl13 O3S O2S 47(4) . . ?
Cl12 O3S O2S 111(5) . . ?
C5S O3S O2S 48(3) . . ?
Cl13 O3S Cl10 66(5) . . ?
Cl12 O3S Cl10 129(4) . . ?
C5S O3S Cl10 119(4) . . ?
O2S O3S Cl10 104(4) . . ?
Cl13 O3S Cl15 148(6) . . ?
Cl12 O3S Cl15 10(2) . . ?
C5S O3S Cl15 58(3) . . ?
O2S O3S Cl15 101(4) . . ?
Cl10 O3S Cl15 133(3) . . ?
Cl13 O3S Cl11 50(4) . . ?
Cl12 O3S Cl11 108(3) . . ?
C5S O3S Cl11 41(2) . . ?
O2S O3S Cl11 15(2) . . ?
Cl10 O3S Cl11 96(2) . . ?
Cl15 O3S Cl11 98(3) . . ?
Cl13 O3S Cl8 133(5) . . ?
Cl12 O3S Cl8 41(2) . . ?
C5S O3S Cl8 61(5) . . ?
O2S O3S Cl8 107(4) . . ?
Cl10 O3S Cl8 94(3) . . ?
Cl15 O3S Cl8 40.4(16) . . ?
Cl11 O3S Cl8 95(2) . . ?
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 P1 2.2445(19) . ?
Cu1 P6 2.260(2) . ?
Cu1 S2 2.370(2) . ?
Cu1 S1 2.431(2) . ?
Cu1 Cu2 2.7937(12) . ?
Cu2 P3 2.2451(19) . ?
Cu2 P2 2.2619(19) . ?
Cu2 S1 2.351(2) . ?
Cu2 S2 2.392(2) . ?
Cu3 P4 2.235(2) . ?
Cu3 P5 2.246(2) . ?
Cu3 S1 2.291(2) . ?
Cu3 O2 2.436(6) . ?
P1 C1B 1.808(7) . ?
P1 C1A 1.814(7) . ?
P1 C5 1.831(7) . ?
P2 C5 1.817(7) . ?
P2 C1C 1.820(7) . ?
P2 C1D 1.823(8) . ?
P3 C1F 1.814(7) . ?
P3 C1E 1.818(8) . ?
P3 C6 1.836(7) . ?
P4 C1G 1.797(8) . ?
P4 C1H 1.821(8) . ?
P4 C6 1.827(7) . ?
P5 C1J 1.802(8) . ?
P5 C1I 1.809(8) . ?
P5 C7 1.831(8) . ?
P6 C1K 1.792(8) . ?
P6 C1L 1.806(10) . ?
P6 C7 1.820(8) . ?
S1 C1 1.753(8) . ?
S2 C3 1.722(8) . ?
O1 C1 1.170(9) . ?
O2 C3 1.202(9) . ?
C1 C2 1.467(12) . ?
C3 C4 1.502(13) . ?
C1A C2A 1.372(11) . ?
C1A C6A 1.395(10) . ?
C2A C3A 1.364(11) . ?
C3A C4A 1.377(13) . ?
C4A C5A 1.340(13) . ?
C5A C6A 1.369(12) . ?
C1B C6B 1.359(11) . ?
C1B C2B 1.394(11) . ?
C2B C3B 1.380(13) . ?
C3B C4B 1.358(16) . ?
C4B C5B 1.334(16) . ?
C5B C6B 1.399(13) . ?
C1C C2C 1.369(11) . ?
C1C C6C 1.375(11) . ?
C2C C3C 1.380(12) . ?
C3C C4C 1.386(16) . ?
C4C C5C 1.346(16) . ?
C5C C6C 1.371(13) . ?
C1D C6D 1.365(11) . ?
C1D C2D 1.382(10) . ?
C2D C3D 1.387(12) . ?
C3D C4D 1.373(15) . ?
C4D C5D 1.334(14) . ?
C5D C6D 1.392(12) . ?
C1E C6E 1.355(11) . ?
C1E C2E 1.393(10) . ?
C2E C3E 1.358(13) . ?
C3E C4E 1.350(14) . ?
C4E C5E 1.368(13) . ?
C5E C6E 1.373(11) . ?
C1F C6F 1.329(12) . ?
C1F C2F 1.382(11) . ?
C2F C3F 1.354(12) . ?
C3F C4F 1.339(15) . ?
C4F C5F 1.396(17) . ?
C5F C6F 1.353(14) . ?
C1G C6G 1.373(11) . ?
C1G C2G 1.383(11) . ?
C2G C3G 1.365(12) . ?
C3G C4G 1.347(13) . ?
C4G C5G 1.356(14) . ?
C5G C6G 1.380(13) . ?
C1H C6H 1.349(13) . ?
C1H C2H 1.359(12) . ?
C2H C3H 1.373(13) . ?
C3H C4H 1.360(16) . ?
C4H C5H 1.340(17) . ?
C5H C6H 1.399(14) . ?
C1I C6I 1.341(14) . ?
C1I C2I 1.372(14) . ?
C2I C3I 1.392(16) . ?
C3I C4I 1.37(2) . ?
C4I C5I 1.28(2) . ?
C5I C6I 1.411(15) . ?
C1J C2J 1.357(12) . ?
C1J C6J 1.369(11) . ?
C2J C3J 1.387(13) . ?
C3J C4J 1.347(15) . ?
C4J C5J 1.367(15) . ?
C5J C6J 1.358(13) . ?
C1K C6K 1.351(12) . ?
C1K C2K 1.384(12) . ?
C2K C3K 1.370(15) . ?
C3K C4K 1.377(17) . ?
C4K C5K 1.363(16) . ?
C5K C6K 1.365(13) . ?
C1L C2L 1.350(14) . ?
C1L C6L 1.357(17) . ?
C2L C3L 1.403(17) . ?
C3L C4L 1.31(2) . ?
C4L C5L 1.36(3) . ?
C5L C6L 1.47(3) . ?
P7 F4 1.538(6) . ?
P7 F1 1.546(5) . ?
P7 F3 1.555(5) . ?
P7 F5 1.560(5) . ?
P7 F2 1.562(6) . ?
P7 F6 1.564(5) . ?
C1S Cl3 1.675(10) . ?
C1S Cl2 1.751(10) . ?
C1S Cl1 1.780(11) . ?
C2S Cl6 1.38(3) 2 ?
C2S C2S 1.46(8) 2 ?
C2S Cl6 1.77(2) . ?
C2S Cl4 1.78(2) 2 ?
C2S Cl4 1.78(2) . ?
C2S Cl5 1.79(2) . ?
C2S Cl5 2.05(3) 2 ?
Cl4 Cl6 0.985(17) 2 ?
Cl4 C2S 1.78(2) 2 ?
Cl5 Cl5 1.50(2) 2 ?
Cl5 Cl6 1.865(16) 2 ?
Cl5 C2S 2.05(3) 2 ?
Cl6 Cl4 0.985(17) 2 ?
Cl6 C2S 1.38(3) 2 ?
Cl6 Cl5 1.865(16) 2 ?
C3S O1S 1.12(4) . ?
C3S Cl14 1.21(5) . ?
C3S Cl8 1.77(2) . ?
C3S Cl7 1.77(2) . ?
C3S Cl9 1.78(2) . ?
Cl7 Cl14 1.06(3) . ?
Cl7 C5S 2.02(5) . ?
Cl8 Cl15 1.35(4) . ?
Cl8 O1S 1.75(3) . ?
Cl8 C5S 1.80(11) . ?
Cl8 Cl14 1.87(4) . ?
Cl8 O3S 1.99(5) . ?
Cl9 O1S 1.01(3) . ?
Cl9 Cl13 2.41(5) . ?
C4S Cl13 0.54(4) . ?
C4S O2S 1.20(6) . ?
C4S C5S 1.54(7) . ?
C4S Cl12 1.77(2) . ?
C4S Cl11 1.77(2) . ?
C4S Cl10 1.77(2) . ?
C4S Cl15 2.23(5) . ?
Cl10 O1S 1.40(3) . ?
Cl10 Cl13 1.53(4) . ?
Cl10 O3S 1.67(5) . ?
Cl11 O2S 0.66(5) . ?
Cl11 C5S 1.26(6) . ?
Cl11 Cl13 1.53(4) . ?
Cl11 O3S 1.92(5) . ?
Cl11 Cl14 2.01(4) . ?
Cl12 Cl15 0.57(5) . ?
Cl12 O3S 1.42(5) . ?
Cl12 C5S 1.59(8) . ?
Cl12 Cl13 2.20(4) . ?
C5S O2S 1.16(6) . ?
C5S O3S 1.43(9) . ?
C5S Cl13 1.66(6) . ?
C5S Cl15 1.66(6) . ?
C5S Cl14 1.66(6) . ?
Cl13 O3S 0.82(5) . ?
Cl13 O2S 1.06(5) . ?
Cl14 O1S 2.03(4) . ?
Cl15 O3S 1.91(5) . ?
O2S O3S 1.43(6) . ?
