#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:04:59 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348830.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_4348830
loop_
_publ_author_name
'Juvenal, Frank'
'Langlois, Adam'
'Bonnot, Antoine'
'Fortin, Daniel'
'Harvey, Pierre D.'
_publ_section_title
;
 Luminescent 1D- and 2D-Coordination Polymers Using CuX Salts (X = Cl, Br,
 I) and a Metal-Containing Dithioether Ligand.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11096
_journal_page_last               11109
_journal_paper_doi               10.1021/acs.inorgchem.6b01703
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C48 H64 Br4 Cu4 P4 Pt2 S4'
_chemical_formula_weight         1857.09
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.410(6)
_cell_angle_beta                 89.416(5)
_cell_angle_gamma                72.021(5)
_cell_formula_units_Z            1
_cell_length_a                   11.119(3)
_cell_length_b                   11.260(3)
_cell_length_c                   12.801(4)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.6394
_cell_measurement_theta_min      2.5040
_cell_volume                     1522.9(7)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       9
_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       -13
_diffrn_reflns_number            23141
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    8.844
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.700
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.536(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8497
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                7391
_reflns_number_total             8497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01703_si_006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1522.9(8)
_cod_database_code               4348830
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.9253(7) 0.2208(8) 0.4862(6) 0.0346(12) Uani d . 1.0 . .
H H1A 0.9478 0.2713 0.5385 0.052 Uiso calc R 1.0 . .
H H1B 0.9651 0.2321 0.4194 0.052 Uiso calc R 1.0 . .
H H1C 0.9551 0.1325 0.5096 0.052 Uiso calc R 1.0 . .
C C2 0.7158(15) 0.4326(17) 0.4182(13) 0.0346(12) Uani d . 1.0 . .
H H2A 0.6243 0.4732 0.4132 0.052 Uiso calc R 1.0 . .
H H2B 0.7536 0.4328 0.3487 0.052 Uiso calc R 1.0 . .
H H2C 0.7527 0.4783 0.4654 0.052 Uiso calc R 1.0 . .
C C3 0.6923(7) 0.2727(7) 0.5997(6) 0.0346(12) Uani d . 1.0 . .
H H3A 0.7365 0.3158 0.643 0.052 Uiso calc R 1.0 . .
H H3B 0.7089 0.1865 0.6271 0.052 Uiso calc R 1.0 . .
H H3C 0.6012 0.3162 0.6012 0.052 Uiso calc R 1.0 . .
C C4 0.7157(7) 0.0092(7) 0.1140(6) 0.0325(11) Uani d . 1.0 . .
H H4A 0.6828 -0.04 0.0672 0.049 Uiso calc R 1.0 . .
H H4B 0.802 -0.0387 0.1357 0.049 Uiso calc R 1.0 . .
H H4C 0.7165 0.0873 0.0774 0.049 Uiso calc R 1.0 . .
C C5 0.4603(7) 0.1029(7) 0.1772(5) 0.0325(11) Uani d . 1.0 . .
H H5A 0.4481 0.0443 0.127 0.049 Uiso calc R 1.0 . .
H H5B 0.4495 0.1844 0.1414 0.049 Uiso calc R 1.0 . .
H H5C 0.3978 0.1122 0.2333 0.049 Uiso calc R 1.0 . .
C C6 0.6321(15) -0.1089(16) 0.2821(13) 0.0325(11) Uani d . 1.0 . .
H H6A 0.5776 -0.1051 0.3433 0.049 Uiso calc R 1.0 . .
H H6B 0.7205 -0.1493 0.3027 0.049 Uiso calc R 1.0 . .
H H6C 0.6084 -0.1573 0.2286 0.049 Uiso calc R 1.0 . .
C C7 0.1037(11) -0.0988(10) 0.7763(8) 0.0673(19) Uani d . 1.0 . .
H H7A 0.1898 -0.156 0.7859 0.101 Uiso calc R 1.0 . .
H H7B 0.096 -0.0569 0.7067 0.101 Uiso calc R 1.0 . .
H H7C 0.0432 -0.1461 0.7826 0.101 Uiso calc R 1.0 . .
C C8 -0.0979(9) 0.0729(8) 0.8758(9) 0.0673(19) Uani d . 1.0 . .
H H8A -0.1291 0.1228 0.8113 0.101 Uiso calc R 1.0 . .
H H8B -0.1243 0.1253 0.9361 0.101 Uiso calc R 1.0 . .
H H8C -0.1328 0.0029 0.8818 0.101 Uiso calc R 1.0 . .
C C9 0.1095(9) -0.0711(9) 0.9951(8) 0.0673(19) Uani d . 1.0 . .
H H9A 0.1958 -0.1288 0.993 0.101 Uiso calc R 1.0 . .
H H9B 0.0501 -0.1185 1.0091 0.101 Uiso calc R 1.0 . .
H H9C 0.1033 -0.0124 1.0507 0.101 Uiso calc R 1.0 . .
C C10A 0.451(2) 0.253(3) 0.881(2) 0.0539(19) Uani d PD 0.280(8) A 1
H H10A 0.4874 0.3213 0.8713 0.081 Uiso calc PR 0.280(8) A 1
H H10B 0.5003 0.1814 0.8417 0.081 Uiso calc PR 0.280(8) A 1
H H10C 0.4515 0.2282 0.9552 0.081 Uiso calc PR 0.280(8) A 1
C C11A 0.302(3) 0.351(3) 0.692(2) 0.0539(19) Uani d PD 0.280(8) A 1
H H11A 0.2942 0.4398 0.6855 0.081 Uiso calc PR 0.280(8) A 1
H H11B 0.2382 0.3334 0.6488 0.081 Uiso calc PR 0.280(8) A 1
H H11C 0.3868 0.3016 0.6694 0.081 Uiso calc PR 0.280(8) A 1
C C12A 0.220(3) 0.452(3) 0.897(2) 0.0539(19) Uani d PD 0.280(8) A 1
H H12A 0.2219 0.4335 0.9728 0.081 Uiso calc PR 0.280(8) A 1
H H12B 0.1322 0.4944 0.8749 0.081 Uiso calc PR 0.280(8) A 1
H H12C 0.272 0.5058 0.8801 0.081 Uiso calc PR 0.280(8) A 1
C C10B 0.4092(10) 0.2799(11) 0.7430(9) 0.0539(19) Uani d PD 0.720(8) A 2
H H10D 0.443 0.3507 0.7423 0.081 Uiso calc PR 0.720(8) A 2
H H10E 0.3808 0.2705 0.6725 0.081 Uiso calc PR 0.720(8) A 2
H H10F 0.4753 0.2034 0.766 0.081 Uiso calc PR 0.720(8) A 2
C C11B 0.1786(10) 0.4686(10) 0.7903(9) 0.0539(19) Uani d PD 0.720(8) A 2
H H11D 0.2322 0.5223 0.7768 0.081 Uiso calc PR 0.720(8) A 2
H H11E 0.1191 0.5023 0.8465 0.081 Uiso calc PR 0.720(8) A 2
H H11F 0.1316 0.4658 0.7266 0.081 Uiso calc PR 0.720(8) A 2
C C12B 0.3458(11) 0.3301(11) 0.9559(8) 0.0539(19) Uani d PD 0.720(8) A 2
H H12D 0.4115 0.2532 0.9787 0.081 Uiso calc PR 0.720(8) A 2
H H12E 0.2784 0.3506 1.0082 0.081 Uiso calc PR 0.720(8) A 2
H H12F 0.3825 0.3987 0.9479 0.081 Uiso calc PR 0.720(8) A 2
C C13 0.8538(16) 0.0844(17) 0.3003(13) 0.025(2) Uani d . 1.0 . .
C C14 0.9703(15) 0.0168(18) 0.2772(14) 0.039(3) Uani d . 1.0 . .
C C15 1.0796(7) -0.0843(6) 0.2533(5) 0.0322(11) Uani d G 1.0 . .
C C16 1.0767(5) -0.1943(7) 0.2099(4) 0.0322(11) Uani d G 1.0 . .
H H16 0.9985 -0.2029 0.188 0.039 Uiso calc R 1.0 . .
C C17 1.1881(7) -0.2917(6) 0.1984(5) 0.0322(11) Uani d G 1.0 . .
H H17 1.1861 -0.3669 0.1687 0.039 Uiso calc R 1.0 . .
C C18 1.3025(5) -0.2791(7) 0.2303(6) 0.0322(11) Uani d G 1.0 . .
C C19 1.3054(6) -0.1691(9) 0.2738(7) 0.0322(11) Uani d G 1.0 . .
H H19 1.3836 -0.1605 0.2956 0.039 Uiso calc R 1.0 . .
C C20 1.1940(8) -0.0717(7) 0.2853(6) 0.0322(11) Uani d G 1.0 . .
H H20 1.196 0.0035 0.315 0.039 Uiso calc R 1.0 . .
C C21 1.4021(14) -0.5241(15) 0.1828(12) 0.043(5) Uani d . 1.0 . .
H H21A 1.3467 -0.5474 0.2344 0.065 Uiso calc R 1.0 . .
H H21B 1.4771 -0.5961 0.1723 0.065 Uiso calc R 1.0 . .
H H21C 1.3565 -0.4983 0.1163 0.065 Uiso calc R 1.0 . .
C C22 0.5020(16) 0.2424(18) 0.3997(13) 0.0243(15) Uani d . 1.0 . .
C C23 0.3968(16) 0.2933(17) 0.4246(12) 0.0243(15) Uani d . 1.0 . .
C C24 0.2693(6) 0.3962(6) 0.4289(4) 0.0243(15) Uani d G 1.0 . .
C C25 0.2800(5) 0.5135(6) 0.4464(4) 0.040(2) Uani d G 1.0 . .
H H25 0.3611 0.5247 0.4491 0.048 Uiso calc R 1.0 . .
C C26 0.1719(7) 0.6142(5) 0.4599(4) 0.038(2) Uani d G 1.0 . .
H H26 0.1792 0.6944 0.4719 0.046 Uiso calc R 1.0 . .
C C27 0.0533(5) 0.5977(7) 0.4559(5) 0.0267(18) Uani d G 1.0 . .
C C28 0.0426(6) 0.4805(8) 0.4384(5) 0.029(2) Uani d G 1.0 . .
H H28 -0.0385 0.4692 0.4357 0.035 Uiso calc R 1.0 . .
C C29 0.1506(8) 0.3797(6) 0.4249(5) 0.0285(19) Uani d G 1.0 . .
H H29 0.1433 0.2995 0.413 0.034 Uiso calc R 1.0 . .
C C30 -0.0535(14) 0.8514(17) 0.5264(13) 0.054(5) Uani d . 1.0 . .
H H30A -0.023 0.8285 0.5983 0.082 Uiso calc R 1.0 . .
H H30B -0.1286 0.9253 0.5262 0.082 Uiso calc R 1.0 . .
H H30C 0.0128 0.8701 0.4839 0.082 Uiso calc R 1.0 . .
C C31 0.3381(13) 0.0261(15) 0.8526(12) 0.020(2) Uani d . 1.0 . .
C C32 0.4463(14) -0.0671(12) 0.8656(11) 0.021(2) Uani d . 1.0 . .
C C33 0.5618(15) -0.1485(16) 0.9070(12) 0.0212(13) Uani d . 1.0 . .
C C34 0.5585(11) -0.2206(11) 1.0063(7) 0.0212(13) Uani d . 1.0 . .
H H34 0.4807 -0.2104 1.0417 0.025 Uiso calc R 1.0 . .
C C35 0.6720(10) -0.3045(11) 1.0479(8) 0.0212(13) Uani d . 1.0 . .
H H35 0.6712 -0.352 1.111 0.025 Uiso calc R 1.0 . .
C C36 0.7831(15) 0.6835(15) -0.0041(11) 0.0212(13) Uani d . 1.0 . .
C C37 0.7924(12) -0.2433(12) 0.9137(8) 0.0212(13) Uani d . 1.0 . .
H H37 0.8725 -0.2409 0.8889 0.025 Uiso calc R 1.0 . .
C C38 0.6759(9) -0.1667(10) 0.8629(9) 0.0212(13) Uani d . 1.0 . .
H H38 0.6807 -0.1282 0.7961 0.025 Uiso calc R 1.0 . .
C C39 0.9027(17) 0.5693(18) 0.1822(12) 0.036(4) Uani d . 1.0 . .
H H39A 0.8867 0.6521 0.2106 0.054 Uiso calc R 1.0 . .
H H39B 0.9774 0.5106 0.2164 0.054 Uiso calc R 1.0 . .
H H39C 0.8292 0.5402 0.1952 0.054 Uiso calc R 1.0 . .
C C40 1.0047(15) 0.3013(17) -0.1561(13) 0.0217(12) Uani d . 1.0 . .
C C41 0.9075(14) 0.3702(14) -0.1650(12) 0.0217(12) Uani d . 1.0 . .
C C42 0.7927(14) 0.4672(17) -0.2091(12) 0.0217(12) Uani d . 1.0 . .
C C43 0.6692(9) 0.4770(11) -0.1648(9) 0.0217(12) Uani d . 1.0 . .
H H43 0.6616 0.4205 -0.1096 0.026 Uiso calc R 1.0 . .
C C47 0.8005(11) 0.5412(12) -0.2905(7) 0.0217(12) Uani d . 1.0 . .
H H47 0.8813 0.5366 -0.3182 0.026 Uiso calc R 1.0 . .
C C46 0.6941(10) 0.6247(12) -0.3360(8) 0.0217(12) Uani d . 1.0 . .
H H46 0.7035 0.6771 -0.3937 0.026 Uiso calc R 1.0 . .
C C44 0.5686(11) 0.5636(13) -0.2009(7) 0.0217(12) Uani d . 1.0 . .
H H44 0.4922 0.5809 -0.1623 0.026 Uiso calc R 1.0 . .
C C45 0.5707(14) -0.3657(16) 0.7014(11) 0.0217(12) Uani d . 1.0 . .
C C48 0.4552(16) -0.2572(17) 0.5113(11) 0.031(4) Uani d . 1.0 . .
H H48A 0.5131 -0.2089 0.4943 0.047 Uiso calc R 1.0 . .
H H48B 0.3748 -0.219 0.4745 0.047 Uiso calc R 1.0 . .
H H48C 0.4927 -0.3432 0.4896 0.047 Uiso calc R 1.0 . .
Br Br1 0.25586(15) 0.07088(18) 0.56634(13) 0.0289(6) Uani d . 1.0 . .
Br Br2 0.60643(15) -0.02602(18) 0.59775(13) 0.0278(5) Uani d . 1.0 . .
Br Br3 0.75011(16) 0.34563(18) 0.10347(13) 0.0292(5) Uani d . 1.0 . .
Br Br4 1.10150(15) 0.24824(17) 0.13588(12) 0.0281(5) Uani d . 1.0 . .
Cu Cu1 0.4057(2) -0.0453(2) 0.70341(16) 0.0258(6) Uani d . 1.0 . .
Cu Cu2 0.4376(2) 0.1272(2) 0.50388(16) 0.0260(6) Uani d . 1.0 . .
Cu Cu3 0.9186(2) 0.1934(2) 0.19766(16) 0.0263(6) Uani d . 1.0 . .
Cu Cu4 0.9497(2) 0.3639(2) -0.00196(16) 0.0283(6) Uani d . 1.0 . .
P P1 0.7474(5) 0.2722(5) 0.4690(4) 0.0253(13) Uani d . 1.0 . .
P P2 0.6135(5) 0.0453(5) 0.2307(4) 0.0279(13) Uani d . 1.0 . .
P P3 0.0718(5) 0.0136(5) 0.8723(4) 0.0283(14) Uani d . 1.0 . .
P P4 0.2799(5) 0.3074(5) 0.8301(4) 0.0261(13) Uani d . 1.0 . .
Pt Pt1 0.67774(12) 0.15998(13) 0.35076(9) 0.01536(4) Uani d . 1.0 . .
Pt Pt2 0.17801(13) 0.15991(14) 0.85096(10) 0.01848(4) Uani d . 1.0 . .
S S1 1.4482(5) -0.4007(5) 0.2277(5) 0.0427(15) Uani d . 1.0 . .
S S2 -0.0947(5) 0.7198(5) 0.4710(4) 0.0376(14) Uani d . 1.0 . .
S S3 0.4269(4) -0.2585(5) 0.6551(4) 0.0253(13) Uani d . 1.0 . .
S S4 0.9289(4) 0.5782(5) 0.0481(4) 0.0253(13) Uani d . 1.0 . .
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C14 C13 Pt1 . . 169.9(14)
C14 C13 Cu3 . . 74.5(10)
Pt1 C13 Cu3 . . 115.6(9)
C13 C14 C15 . . 163.4(18)
C13 C14 Cu3 . . 68.3(10)
C15 C14 Cu3 . . 124.1(10)
C16 C15 C20 . . 120.0
C16 C15 C14 . . 124.6(10)
C20 C15 C14 . . 115.2(10)
C15 C16 C17 . . 120.0
C18 C17 C16 . . 120.0
C17 C18 C19 . . 120.0
C17 C18 S1 . . 123.7(5)
C19 C18 S1 . . 116.1(5)
C20 C19 C18 . . 120.0
C19 C20 C15 . . 120.0
C23 C22 Pt1 . . 177.2(15)
C23 C22 Cu2 . . 69.6(11)
Pt1 C22 Cu2 . . 112.5(8)
C22 C23 C24 . . 158.6(16)
C22 C23 Cu2 . . 77.0(12)
C24 C23 Cu2 . . 124.4(9)
C25 C24 C29 . . 120.0
C25 C24 C23 . . 113.6(8)
C29 C24 C23 . . 126.2(8)
C26 C25 C24 . . 120.0
C25 C26 C27 . . 120.0
C26 C27 C28 . . 120.0
C26 C27 S2 . . 124.9(5)
C28 C27 S2 . . 115.1(5)
C29 C28 C27 . . 120.0
C28 C29 C24 . . 120.0
C32 C31 Pt2 . . 173.4(14)
C32 C31 Cu1 . . 70.6(10)
Pt2 C31 Cu1 . . 115.7(7)
C31 C32 C33 . . 163.2(15)
C31 C32 Cu1 . . 72.8(10)
C33 C32 Cu1 . . 122.6(11)
C38 C33 C34 . . 116.5(13)
C38 C33 C32 . . 125.1(13)
C34 C33 C32 . . 118.5(14)
C33 C34 C35 . . 119.5(12)
C36 C35 C34 1_546 . 119.1(11)
C35 C36 C37 1_564 1_564 123.1(15)
C35 C36 S4 1_564 . 119.8(10)
C37 C36 S4 1_564 . 116.6(12)
C36 C37 C38 1_546 . 117.9(12)
C33 C38 C37 . . 122.5(11)
C41 C40 Pt2 . 1_654 173.6(17)
C41 C40 Cu4 . . 74.4(13)
Pt2 C40 Cu4 1_654 . 109.6(7)
C40 C41 C42 . . 162.6(18)
C40 C41 Cu4 . . 75.2(13)
C42 C41 Cu4 . . 119.9(11)
C41 C42 C47 . . 121.3(13)
C41 C42 C43 . . 119.5(13)
C47 C42 C43 . . 119.2(14)
C44 C43 C42 . . 120.0(12)
C46 C47 C42 . . 121.5(12)
C47 C46 C45 . 1_564 121.7(11)
C43 C44 C45 . 1_564 121.8(12)
C44 C45 C46 1_546 1_546 114.3(13)
C44 C45 S3 1_546 . 118.0(11)
C46 C45 S3 1_546 . 126.6(11)
Cu2 Br1 Cu1 . . 82.63(9)
Cu2 Br2 Cu1 . . 78.78(9)
Cu3 Br3 Cu4 . . 78.74(9)
Cu3 Br4 Cu4 . . 81.81(9)
C32 Cu1 C31 . . 36.5(5)
C32 Cu1 S3 . . 102.9(4)
C31 Cu1 S3 . . 123.5(5)
C32 Cu1 Br1 . . 145.7(4)
C31 Cu1 Br1 . . 109.2(4)
S3 Cu1 Br1 . . 99.15(14)
C32 Cu1 Br2 . . 109.9(4)
C31 Cu1 Br2 . . 128.6(4)
S3 Cu1 Br2 . . 95.94(14)
Br1 Cu1 Br2 . . 93.38(10)
C23 Cu2 C22 . . 33.4(6)
C23 Cu2 Br2 . . 142.0(5)
C22 Cu2 Br2 . . 113.0(5)
C23 Cu2 Br1 . . 114.9(5)
C22 Cu2 Br1 . . 145.6(5)
Br2 Cu2 Br1 . . 101.24(10)
C13 Cu3 C14 . . 37.2(6)
C13 Cu3 Br4 . . 145.7(5)
C14 Cu3 Br4 . . 111.8(5)
C13 Cu3 Br3 . . 112.3(5)
C14 Cu3 Br3 . . 143.9(5)
Br4 Cu3 Br3 . . 101.76(10)
C40 Cu4 C41 . . 30.4(5)
C40 Cu4 S4 . . 122.3(5)
C41 Cu4 S4 . . 108.1(4)
C40 Cu4 Br4 . . 113.3(5)
C41 Cu4 Br4 . . 143.4(4)
S4 Cu4 Br4 . . 98.38(15)
C40 Cu4 Br3 . . 126.9(5)
C41 Cu4 Br3 . . 108.0(4)
S4 Cu4 Br3 . . 95.56(14)
Br4 Cu4 Br3 . . 93.70(9)
C2 P1 C3 . . 109.3(7)
C2 P1 C1 . . 101.6(6)
C3 P1 C1 . . 102.8(4)
C2 P1 Pt1 . . 109.5(5)
C3 P1 Pt1 . . 118.2(3)
C1 P1 Pt1 . . 114.0(4)
C5 P2 C4 . . 103.3(4)
C5 P2 C6 . . 107.0(6)
C4 P2 C6 . . 100.0(7)
C5 P2 Pt1 . . 119.5(4)
C4 P2 Pt1 . . 114.3(3)
C6 P2 Pt1 . . 110.8(6)
C7 P3 C8 . . 104.2(5)
C7 P3 C9 . . 106.3(5)
C8 P3 C9 . . 102.6(5)
C7 P3 Pt2 . . 114.8(4)
C8 P3 Pt2 . . 116.6(4)
C9 P3 Pt2 . . 111.2(3)
C10B P4 C11A . . 44.2(9)
C10B P4 C12A . . 122.4(11)
C11A P4 C12A . . 106.8(13)
C10B P4 C12B . . 104.2(5)
C11A P4 C12B . . 135.1(10)
C12A P4 C12B . . 58.3(10)
C10B P4 C11B . . 103.6(5)
C11A P4 C11B . . 67.2(10)
C12A P4 C11B . . 45.8(10)
C12B P4 C11B . . 102.7(6)
C10B P4 C10A . . 58.9(8)
C11A P4 C10A . . 101.4(11)
C12A P4 C10A . . 99.9(12)
C12B P4 C10A . . 49.4(9)
C11B P4 C10A . . 129.0(9)
C10B P4 Pt2 . . 118.7(4)
C11A P4 Pt2 . . 113.8(9)
C12A P4 Pt2 . . 118.8(11)
C12B P4 Pt2 . . 109.8(4)
C11B P4 Pt2 . . 116.0(4)
C10A P4 Pt2 . . 113.9(8)
C13 Pt1 C22 . . 177.7(10)
C13 Pt1 P1 . . 90.6(5)
C22 Pt1 P1 . . 88.2(6)
C13 Pt1 P2 . . 87.8(5)
C22 Pt1 P2 . . 93.3(6)
P1 Pt1 P2 . . 178.4(3)
C31 Pt2 C40 . 1_456 177.9(9)
C31 Pt2 P4 . . 91.2(5)
C40 Pt2 P4 1_456 . 89.6(5)
C31 Pt2 P3 . . 89.8(5)
C40 Pt2 P3 1_456 . 89.4(5)
P4 Pt2 P3 . . 179.0(3)
C21 S1 C18 . . 102.0(6)
C27 S2 C30 . . 105.8(6)
C45 S3 C48 . . 101.2(8)
C45 S3 Cu1 . . 111.7(5)
C48 S3 Cu1 . . 104.5(6)
C39 S4 C36 . . 104.5(8)
C39 S4 Cu4 . . 102.0(7)
C36 S4 Cu4 . . 109.3(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 P1 . 1.894(9)
C2 P1 . 1.821(18)
C3 P1 . 1.776(9)
C4 P2 . 1.850(10)
C5 P2 . 1.760(9)
C6 P2 . 1.780(18)
C7 P3 . 1.759(11)
C8 P3 . 1.798(10)
C9 P3 . 1.785(11)
C10A P4 . 1.92(3)
C11A P4 . 1.84(3)
C12A P4 . 1.81(3)
C10B P4 . 1.769(11)
C11B P4 . 1.868(12)
C12B P4 . 1.836(11)
C13 C14 . 1.32(2)
C13 Pt1 . 1.992(18)
C13 Cu3 . 2.033(16)
C14 C15 . 1.427(19)
C14 Cu3 . 2.108(17)
C15 C16 . 1.39
C15 C20 . 1.39
C16 C17 . 1.39
C17 C18 . 1.39
C18 C19 . 1.39
C18 S1 . 1.770(8)
C19 C20 . 1.39
C21 S1 . 1.744(18)
C22 C23 . 1.18(2)
C22 Pt1 . 1.995(17)
C22 Cu2 . 2.091(16)
C23 C24 . 1.531(18)
C23 Cu2 . 2.011(17)
C24 C25 . 1.39
C24 C29 . 1.39
C25 C26 . 1.39
C26 C27 . 1.39
C27 C28 . 1.39
C27 S2 . 1.804(8)
C28 C29 . 1.39
C30 S2 . 1.851(18)
C31 C32 . 1.336(19)
C31 Pt2 . 1.945(15)
C31 Cu1 . 2.144(17)
C32 C33 . 1.419(19)
C32 Cu1 . 2.117(14)
C33 C38 . 1.343(18)
C33 C34 . 1.484(18)
C34 C35 . 1.415(14)
C35 C36 1_546 1.369(18)
C36 C35 1_564 1.369(18)
C36 C37 1_564 1.330(18)
C36 S4 . 1.801(15)
C37 C36 1_546 1.330(18)
C37 C38 . 1.457(15)
C39 S4 . 1.742(16)
C40 C41 . 1.12(2)
C40 Pt2 1_654 2.086(17)
C40 Cu4 . 2.145(17)
C41 C42 . 1.50(2)
C41 Cu4 . 2.137(15)
C42 C47 . 1.323(18)
C42 C43 . 1.454(16)
C43 C44 . 1.308(16)
C47 C46 . 1.378(14)
C46 C45 1_564 1.422(17)
C44 C45 1_564 1.456(18)
C45 C44 1_546 1.456(18)
C45 C46 1_546 1.422(17)
C45 S3 . 1.769(16)
C48 S3 . 1.865(16)
Br1 Cu2 . 2.416(3)
Br1 Cu1 . 2.464(3)
Br2 Cu2 . 2.410(3)
Br2 Cu1 . 2.659(3)
Br3 Cu3 . 2.404(3)
Br3 Cu4 . 2.643(3)
Br4 Cu3 . 2.416(3)
Br4 Cu4 . 2.481(3)
Cu1 S3 . 2.445(6)
Cu4 S4 . 2.466(6)
P1 Pt1 . 2.299(5)
P2 Pt1 . 2.304(5)
P3 Pt2 . 2.310(5)
P4 Pt2 . 2.286(5)
Pt2 C40 1_456 2.086(17)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Pt1 C13 C14 C15 . . 38.(13)
Cu3 C13 C14 C15 . . -141.(6)
Pt1 C13 C14 Cu3 . . 180.(100)
C13 C14 C15 C16 . . 24.(6)
Cu3 C14 C15 C16 . . -111.6(12)
C13 C14 C15 C20 . . -151.(6)
Cu3 C14 C15 C20 . . 74.0(14)
C20 C15 C16 C17 . . 0
C14 C15 C16 C17 . . -174.2(10)
C15 C16 C17 C18 . . 0
C16 C17 C18 C19 . . 0
C16 C17 C18 S1 . . 175.5(6)
C17 C18 C19 C20 . . 0
S1 C18 C19 C20 . . -175.8(6)
C18 C19 C20 C15 . . 0
C16 C15 C20 C19 . . 0
C14 C15 C20 C19 . . 174.7(9)
Pt1 C22 C23 C24 . . -40.(40)
Cu2 C22 C23 C24 . . -179.(5)
Pt1 C22 C23 Cu2 . . 140.(40)
C22 C23 C24 C25 . . -49.(5)
Cu2 C23 C24 C25 . . 131.3(10)
C22 C23 C24 C29 . . 136.(5)
Cu2 C23 C24 C29 . . -43.6(15)
C29 C24 C25 C26 . . 0
C23 C24 C25 C26 . . -175.3(8)
C24 C25 C26 C27 . . 0
C25 C26 C27 C28 . . 0
C25 C26 C27 S2 . . -179.5(5)
C26 C27 C28 C29 . . 0
S2 C27 C28 C29 . . 179.5(4)
C27 C28 C29 C24 . . 0
C25 C24 C29 C28 . . 0
C23 C24 C29 C28 . . 174.6(9)
Pt2 C31 C32 C33 . . -35.(15)
Cu1 C31 C32 C33 . . 158.(5)
Pt2 C31 C32 Cu1 . . 166.(11)
C31 C32 C33 C38 . . -117.(5)
Cu1 C32 C33 C38 . . 38.(2)
C31 C32 C33 C34 . . 63.(5)
Cu1 C32 C33 C34 . . -141.5(12)
C38 C33 C34 C35 . . -1.1(18)
C32 C33 C34 C35 . . 178.5(11)
C33 C34 C35 C36 . 1_546 0.7(16)
C34 C33 C38 C37 . . -5.8(18)
C32 C33 C38 C37 . . 174.6(13)
C36 C37 C38 C33 1_546 . 13.5(19)
Pt2 C40 C41 C42 1_654 . -78.(17)
Cu4 C40 C41 C42 . . 152.(6)
Pt2 C40 C41 Cu4 1_654 . 130.(15)
C40 C41 C42 C47 . . -21.(7)
Cu4 C41 C42 C47 . . 127.1(14)
C40 C41 C42 C43 . . 156.(5)
Cu4 C41 C42 C43 . . -55.6(17)
C41 C42 C43 C44 . . 178.2(13)
C47 C42 C43 C44 . . -4.5(18)
C41 C42 C47 C46 . . 175.4(12)
C43 C42 C47 C46 . . -2.(2)
C42 C47 C46 C45 . 1_564 -0.9(18)
C42 C43 C44 C45 . 1_564 13.4(19)
C33 C32 Cu1 C31 . . -172.7(16)
C31 C32 Cu1 S3 . . -129.9(8)
C33 C32 Cu1 S3 . . 57.4(11)
C31 C32 Cu1 Br1 . . -1.1(12)
C33 C32 Cu1 Br1 . . -173.9(8)
C31 C32 Cu1 Br2 . . 128.8(8)
C33 C32 Cu1 Br2 . . -43.9(11)
Pt2 C31 Cu1 C32 . . -178.3(14)
C32 C31 Cu1 S3 . . 63.7(9)
Pt2 C31 Cu1 S3 . . -114.5(7)
C32 C31 Cu1 Br1 . . 179.3(7)
Pt2 C31 Cu1 Br1 . . 1.0(9)
C32 C31 Cu1 Br2 . . -69.7(10)
Pt2 C31 Cu1 Br2 . . 112.0(6)
Cu2 Br1 Cu1 C32 . . 119.4(7)
Cu2 Br1 Cu1 C31 . . 118.7(5)
Cu2 Br1 Cu1 S3 . . -110.96(15)
Cu2 Br1 Cu1 Br2 . . -14.39(10)
Cu2 Br2 Cu1 C32 . . -139.8(4)
Cu2 Br2 Cu1 C31 . . -103.4(5)
Cu2 Br2 Cu1 S3 . . 114.16(15)
Cu2 Br2 Cu1 Br1 . . 14.59(11)
C24 C23 Cu2 C22 . . 180.(2)
C22 C23 Cu2 Br2 . . 38.0(16)
C24 C23 Cu2 Br2 . . -142.3(8)
C22 C23 Cu2 Br1 . . -161.6(11)
C24 C23 Cu2 Br1 . . 18.1(14)
Pt1 C22 Cu2 C23 . . -178.1(18)
C23 C22 Cu2 Br2 . . -155.7(11)
Pt1 C22 Cu2 Br2 . . 26.2(10)
C23 C22 Cu2 Br1 . . 30.4(18)
Pt1 C22 Cu2 Br1 . . -147.7(5)
Cu1 Br2 Cu2 C23 . . 146.7(8)
Cu1 Br2 Cu2 C22 . . 168.3(6)
Cu1 Br2 Cu2 Br1 . . -15.16(11)
Cu1 Br1 Cu2 C23 . . -151.6(5)
Cu1 Br1 Cu2 C22 . . -169.5(10)
Cu1 Br1 Cu2 Br2 . . 16.20(12)
Pt1 C13 Cu3 C14 . . -179.8(17)
C14 C13 Cu3 Br4 . . -32.5(17)
Pt1 C13 Cu3 Br4 . . 147.7(5)
C14 C13 Cu3 Br3 . . 154.8(10)
Pt1 C13 Cu3 Br3 . . -25.0(10)
C15 C14 Cu3 C13 . . 168.(2)
C13 C14 Cu3 Br4 . . 161.0(10)
C15 C14 Cu3 Br4 . . -31.5(16)
C13 C14 Cu3 Br3 . . -42.0(16)
C15 C14 Cu3 Br3 . . 125.6(11)
Cu4 Br4 Cu3 C13 . . 170.7(10)
Cu4 Br4 Cu3 C14 . . 150.3(6)
Cu4 Br4 Cu3 Br3 . . -16.19(12)
Cu4 Br3 Cu3 C13 . . -168.9(6)
Cu4 Br3 Cu3 C14 . . -143.0(9)
Cu4 Br3 Cu3 Br4 . . 15.32(11)
Pt2 C40 Cu4 C41 1_654 . -174.8(17)
C41 C40 Cu4 S4 . . -69.4(12)
Pt2 C40 Cu4 S4 1_654 . 115.8(6)
C41 C40 Cu4 Br4 . . 173.2(10)
Pt2 C40 Cu4 Br4 1_654 . -1.6(9)
C41 C40 Cu4 Br3 . . 58.9(14)
Pt2 C40 Cu4 Br3 1_654 . -116.0(6)
C42 C41 Cu4 C40 . . -170.7(19)
C40 C41 Cu4 S4 . . 123.7(12)
C42 C41 Cu4 S4 . . -47.0(12)
C40 C41 Cu4 Br4 . . -10.5(16)
C42 C41 Cu4 Br4 . . 178.8(8)
C40 C41 Cu4 Br3 . . -134.0(11)
C42 C41 Cu4 Br3 . . 55.3(11)
Cu3 Br4 Cu4 C40 . . -118.7(5)
Cu3 Br4 Cu4 C41 . . -112.9(7)
Cu3 Br4 Cu4 S4 . . 110.60(15)
Cu3 Br4 Cu4 Br3 . . 14.41(11)
Cu3 Br3 Cu4 C40 . . 108.4(6)
Cu3 Br3 Cu4 C41 . . 135.5(5)
Cu3 Br3 Cu4 S4 . . -113.42(15)
Cu3 Br3 Cu4 Br4 . . -14.62(11)
C14 C13 Pt1 C22 . . 160.(18)
Cu3 C13 Pt1 C22 . . -20.(30)
C14 C13 Pt1 P1 . . 101.(9)
Cu3 C13 Pt1 P1 . . -80.1(8)
C14 C13 Pt1 P2 . . -79.(9)
Cu3 C13 Pt1 P2 . . 99.9(8)
C23 C22 Pt1 C13 . . 60.(50)
Cu2 C22 Pt1 C13 . . -160.(20)
C23 C22 Pt1 P1 . . 120.(40)
Cu2 C22 Pt1 P1 . . -100.8(8)
C23 C22 Pt1 P2 . . -60.(40)
Cu2 C22 Pt1 P2 . . 79.2(8)
C2 P1 Pt1 C13 . . 100.9(8)
C3 P1 Pt1 C13 . . -133.1(6)
C1 P1 Pt1 C13 . . -12.2(6)
C2 P1 Pt1 C22 . . -77.1(8)
C3 P1 Pt1 C22 . . 48.9(6)
C1 P1 Pt1 C22 . . 169.8(6)
C2 P1 Pt1 P2 . . 100.(9)
C3 P1 Pt1 P2 . . -134.(9)
C1 P1 Pt1 P2 . . -13.(9)
C5 P2 Pt1 C13 . . -150.9(6)
C4 P2 Pt1 C13 . . -27.9(6)
C6 P2 Pt1 C13 . . 84.1(8)
C5 P2 Pt1 C22 . . 27.1(6)
C4 P2 Pt1 C22 . . 150.1(6)
C6 P2 Pt1 C22 . . -97.9(8)
C5 P2 Pt1 P1 . . -150.(9)
C4 P2 Pt1 P1 . . -27.(9)
C6 P2 Pt1 P1 . . 85.(9)
C32 C31 Pt2 C40 . 1_456 -144.(18)
Cu1 C31 Pt2 C40 . 1_456 20.(30)
C32 C31 Pt2 P4 . . 105.(11)
Cu1 C31 Pt2 P4 . . -89.8(7)
C32 C31 Pt2 P3 . . -75.(11)
Cu1 C31 Pt2 P3 . . 90.3(7)
C10B P4 Pt2 C31 . . 41.7(7)
C11A P4 Pt2 C31 . . 91.0(12)
C12A P4 Pt2 C31 . . -142.0(13)
C12B P4 Pt2 C31 . . -78.0(7)
C11B P4 Pt2 C31 . . 166.1(7)
C10A P4 Pt2 C31 . . -24.6(11)
C10B P4 Pt2 C40 . 1_456 -136.3(7)
C11A P4 Pt2 C40 . 1_456 -87.1(12)
C12A P4 Pt2 C40 . 1_456 40.0(13)
C12B P4 Pt2 C40 . 1_456 104.0(7)
C11B P4 Pt2 C40 . 1_456 -11.9(6)
C10A P4 Pt2 C40 . 1_456 157.3(11)
C10B P4 Pt2 P3 . . -145.(14)
C11A P4 Pt2 P3 . . -95.(15)
C12A P4 Pt2 P3 . . 32.(15)
C12B P4 Pt2 P3 . . 96.(15)
C11B P4 Pt2 P3 . . -20.(15)
C10A P4 Pt2 P3 . . 149.(14)
C7 P3 Pt2 C31 . . -56.7(7)
C8 P3 Pt2 C31 . . -178.8(7)
C9 P3 Pt2 C31 . . 64.1(6)
C7 P3 Pt2 C40 . 1_456 121.4(7)
C8 P3 Pt2 C40 . 1_456 -0.7(7)
C9 P3 Pt2 C40 . 1_456 -117.9(6)
C7 P3 Pt2 P4 . . 130.(14)
C8 P3 Pt2 P4 . . 8.(15)
C9 P3 Pt2 P4 . . -109.(15)
C17 C18 S1 C21 . . -2.1(8)
C19 C18 S1 C21 . . 173.6(6)
C26 C27 S2 C30 . . -14.8(7)
C28 C27 S2 C30 . . 165.7(6)
C44 C45 S3 C48 1_546 . -152.2(13)
C46 C45 S3 C48 1_546 . 40.2(16)
C44 C45 S3 Cu1 1_546 . 97.1(12)
C46 C45 S3 Cu1 1_546 . -70.5(14)
C32 Cu1 S3 C45 . . -49.9(7)
C31 Cu1 S3 C45 . . -83.1(7)
Br1 Cu1 S3 C45 . . 156.5(5)
Br2 Cu1 S3 C45 . . 62.1(5)
C32 Cu1 S3 C48 . . -158.5(7)
C31 Cu1 S3 C48 . . 168.3(7)
Br1 Cu1 S3 C48 . . 47.9(6)
Br2 Cu1 S3 C48 . . -46.5(6)
C35 C36 S4 C39 1_564 . -26.4(15)
C37 C36 S4 C39 1_564 . 146.0(13)
C35 C36 S4 Cu4 1_564 . 82.1(13)
C37 C36 S4 Cu4 1_564 . -105.4(12)
C40 Cu4 S4 C39 . . -172.9(8)
C41 Cu4 S4 C39 . . 157.2(8)
Br4 Cu4 S4 C39 . . -48.3(6)
Br3 Cu4 S4 C39 . . 46.2(6)
C40 Cu4 S4 C36 . . 76.9(7)
C41 Cu4 S4 C36 . . 47.1(7)
Br4 Cu4 S4 C36 . . -158.5(5)
Br3 Cu4 S4 C36 . . -63.9(5)
