#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/05/4310503.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_4310503
loop_
_publ_author_name
'Yan-Dan Chen'
'Yong-Hai Qin'
'Li-Yi Zhang'
'Lin-Xi Shi'
'Zhong-Ning Chen'
_publ_contact_author
;
Zhong-Ning Chen
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences, Fuzhou, Fujian 350002, China.
;
_publ_contact_author_email       '  czn@ms.fjirsm.ac.cn '
_publ_section_title
;
 Luminescent Heterotrinuclear Complexes with Pt(diimine)(dithiolate) and
 Metal Diphosphine as Components
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1197
_journal_page_last               1205
_journal_paper_doi               10.1021/ic034848a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39.25 H34.5 Cl2.5 Cu N2 O4 P2 Pt0.5 S'
_chemical_formula_weight         941.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0518(7)
_cell_length_b                   16.8922(7)
_cell_length_c                   31.7610(13)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.54
_cell_volume                     8612.0(6)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .8741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .22
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+54.6368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2028
_reflns_number_gt                4869
_reflns_number_total             7449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034848asi20031125_072525_2.cif
_cod_data_source_block           2_(Compound2)
_cod_original_formula_sum        'C39.25 H34.50 Cl2.50 Cu N2 O4 P2 Pt0.50 S'
_cod_database_code               4310503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, y, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, -y, -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
Pt Pt 0.2500 0.2500 0.327224(18) 0.0484(2) Uani 1 2 d S . .
Cu Cu 0.30160(11) 0.06324(9) 0.37581(5) 0.0670(5) Uani 1 1 d . . .
Cl Cl 0.2553(5) -0.0117(6) 0.12138(18) 0.191(4) Uani 1 1 d D . .
S S 0.3311(2) 0.19659(19) 0.37982(10) 0.0645(9) Uani 1 1 d . . .
P1 P 0.32640(18) 0.17946(17) 0.27931(9) 0.0491(7) Uani 1 1 d . . .
P2 P 0.2635(2) 0.01988(17) 0.31422(10) 0.0569(8) Uani 1 1 d . . .
O1 O 0.2318(13) 0.0206(13) 0.1607(5) 0.100(7) Uiso 0.50 1 d PD A 1
O2 O 0.2104(15) -0.0617(14) 0.0938(6) 0.124(8) Uiso 0.50 1 d PD A 1
O3 O 0.3310(12) 0.010(2) 0.1018(9) 0.162(12) Uiso 0.50 1 d PD A 1
O4 O 0.290(2) -0.0824(15) 0.1381(15) 0.217(19) Uiso 0.50 1 d PD A 1
O1' O 0.273(2) -0.020(2) 0.1647(3) 0.158(12) Uiso 0.50 1 d PD A 2
O2' O 0.1775(12) -0.017(2) 0.1009(11) 0.205(17) Uiso 0.50 1 d PD A 2
O3' O 0.290(2) 0.0574(14) 0.1033(10) 0.177(13) Uiso 0.50 1 d PD A 2
O4' O 0.300(3) -0.071(3) 0.100(2) 0.36(4) Uiso 0.50 1 d PD A 2
C1 C 0.2751(7) 0.0866(6) 0.2685(3) 0.055(3) Uani 1 1 d . . .
H1A H 0.3063 0.0590 0.2468 0.066 Uiso 1 1 calc R . .
H1B H 0.2201 0.0977 0.2572 0.066 Uiso 1 1 calc R . .
C2 C 0.2857(9) 0.2266(6) 0.4270(3) 0.070(4) Uani 1 1 d . . .
C3 C 0.3204(11) 0.2027(8) 0.4657(4) 0.087(5) Uani 1 1 d . . .
H3A H 0.3676 0.1707 0.4661 0.104 Uiso 1 1 calc R . .
C4 C 0.2855(13) 0.2260(9) 0.5018(5) 0.116(7) Uani 1 1 d D . .
C5 C 0.306(3) 0.200(2) 0.5459(6) 0.141(15) Uani 0.50 1 d PD . .
H5A H 0.2698 0.2252 0.5655 0.212 Uiso 0.50 1 calc PR . .
H5B H 0.3630 0.2135 0.5522 0.212 Uiso 0.50 1 calc PR . .
H5C H 0.2998 0.1433 0.5480 0.212 Uiso 0.50 1 calc PR . .
C11 C 0.4302(8) 0.1534(8) 0.2955(4) 0.063(3) Uani 1 1 d . . .
C12 C 0.4663(9) 0.0820(9) 0.2854(5) 0.097(5) Uani 1 1 d . . .
H12A H 0.4353 0.0437 0.2715 0.117 Uiso 1 1 calc R . .
C13 C 0.5497(13) 0.0667(14) 0.2961(8) 0.133(9) Uani 1 1 d . . .
H13A H 0.5742 0.0187 0.2888 0.160 Uiso 1 1 calc R . .
C14 C 0.5936(13) 0.1216(18) 0.3167(8) 0.144(11) Uani 1 1 d . . .
H14A H 0.6482 0.1105 0.3245 0.172 Uiso 1 1 calc R . .
C15 C 0.5603(11) 0.1932(15) 0.3265(6) 0.123(7) Uani 1 1 d . . .
H15A H 0.5927 0.2313 0.3399 0.148 Uiso 1 1 calc R . .
C16 C 0.4787(8) 0.2093(10) 0.3166(4) 0.082(4) Uani 1 1 d . . .
H16A H 0.4556 0.2579 0.3240 0.098 Uiso 1 1 calc R . .
C21 C 0.3478(7) 0.2216(7) 0.2282(4) 0.052(3) Uani 1 1 d . . .
C22 C 0.3908(7) 0.2924(7) 0.2259(4) 0.066(3) Uani 1 1 d . . .
H22A H 0.4061 0.3184 0.2505 0.079 Uiso 1 1 calc R . .
C23 C 0.4112(10) 0.3247(9) 0.1873(5) 0.089(5) Uani 1 1 d . . .
H23A H 0.4393 0.3728 0.1863 0.107 Uiso 1 1 calc R . .
C24 C 0.3910(11) 0.2877(12) 0.1514(6) 0.102(6) Uani 1 1 d . . .
H24A H 0.4050 0.3101 0.1256 0.123 Uiso 1 1 calc R . .
C25 C 0.3493(9) 0.2162(10) 0.1527(4) 0.083(4) Uani 1 1 d . . .
H25A H 0.3366 0.1898 0.1278 0.100 Uiso 1 1 calc R . .
C26 C 0.3268(8) 0.1840(7) 0.1907(4) 0.063(3) Uani 1 1 d . . .
H26A H 0.2971 0.1367 0.1914 0.076 Uiso 1 1 calc R . .
C31 C 0.1527(8) 0.0025(7) 0.3150(4) 0.061(3) Uani 1 1 d . . .
C32 C 0.1177(9) -0.0724(8) 0.3158(5) 0.082(4) Uani 1 1 d . . .
H32A H 0.1520 -0.1165 0.3130 0.099 Uiso 1 1 calc R . .
C33 C 0.0328(10) -0.0828(10) 0.3205(6) 0.111(6) Uani 1 1 d . . .
H33A H 0.0105 -0.1336 0.3199 0.133 Uiso 1 1 calc R . .
C34 C -0.0177(10) -0.0207(10) 0.3260(6) 0.102(5) Uani 1 1 d . . .
H34A H -0.0745 -0.0285 0.3300 0.122 Uiso 1 1 calc R . .
C35 C 0.0140(9) 0.0534(9) 0.3258(5) 0.095(5) Uani 1 1 d . . .
H35A H -0.0213 0.0968 0.3284 0.114 Uiso 1 1 calc R . .
C36 C 0.0986(9) 0.0649(8) 0.3216(5) 0.083(4) Uani 1 1 d . . .
H36A H 0.1198 0.1160 0.3233 0.100 Uiso 1 1 calc R . .
C41 C 0.3036(7) -0.0739(6) 0.2951(4) 0.058(3) Uani 1 1 d . . .
C42 C 0.3417(9) -0.1218(7) 0.3238(5) 0.074(4) Uani 1 1 d . . .
H42A H 0.3479 -0.1057 0.3516 0.089 Uiso 1 1 calc R . .
C43 C 0.3713(10) -0.1953(8) 0.3107(6) 0.089(5) Uani 1 1 d . . .
H43A H 0.3954 -0.2293 0.3303 0.107 Uiso 1 1 calc R . .
C44 C 0.3655(10) -0.2179(9) 0.2705(6) 0.090(5) Uani 1 1 d . . .
H44A H 0.3866 -0.2667 0.2623 0.108 Uiso 1 1 calc R . .
C45 C 0.3287(10) -0.1696(8) 0.2411(5) 0.087(5) Uani 1 1 d . . .
H45A H 0.3247 -0.1850 0.2131 0.105 Uiso 1 1 calc R . .
C46 C 0.2983(9) -0.0987(7) 0.2542(4) 0.074(4) Uani 1 1 d . . .
H46A H 0.2730 -0.0657 0.2346 0.088 Uiso 1 1 calc R . .
N1 N 0.2269(8) 0.0389(8) 0.4269(4) 0.087(4) Uani 1 1 d . . .
C52 C 0.2651(13) 0.0036(10) 0.4590(5) 0.098(5) Uani 1 1 d . . .
C53 C 0.2251(16) -0.0057(15) 0.4976(6) 0.145(9) Uani 1 1 d . . .
H53A H 0.2517 -0.0306 0.5200 0.174 Uiso 1 1 calc R . .
C54 C 0.1454(19) 0.0228(17) 0.5017(10) 0.173(11) Uiso 1 1 d . . .
H54A H 0.1186 0.0179 0.5275 0.208 Uiso 1 1 calc R . .
C55 C 0.1057(15) 0.0569(16) 0.4701(8) 0.173(10) Uani 1 1 d . . .
H55A H 0.0513 0.0750 0.4733 0.207 Uiso 1 1 calc R . .
C56 C 0.1476(13) 0.0649(14) 0.4322(7) 0.135(8) Uani 1 1 d . . .
H56A H 0.1205 0.0889 0.4097 0.161 Uiso 1 1 calc R . .
N2 N 0.3841(7) 0.0074(7) 0.4156(4) 0.075(3) Uani 1 1 d . . .
C62 C 0.3503(13) -0.0195(9) 0.4508(5) 0.096(5) Uani 1 1 d . . .
C63 C 0.3996(16) -0.0672(14) 0.4776(8) 0.162(9) Uiso 1 1 d . . .
H63A H 0.3779 -0.0888 0.5022 0.194 Uiso 1 1 calc R . .
C64 C 0.4773(17) -0.0799(15) 0.4665(8) 0.170(9) Uiso 1 1 d . . .
H64A H 0.5084 -0.1117 0.4844 0.204 Uiso 1 1 calc R . .
C65 C 0.5177(16) -0.0523(14) 0.4320(7) 0.154(8) Uiso 1 1 d . . .
H65A H 0.5733 -0.0625 0.4258 0.185 Uiso 1 1 calc R . .
C66 C 0.4645(12) -0.0064(10) 0.4071(6) 0.106(5) Uiso 1 1 d . . .
H66A H 0.4867 0.0162 0.3829 0.128 Uiso 1 1 calc R . .
Cl1 Cl 0.4633(19) -0.265(2) 0.5647(11) 0.218(14) Uiso 0.25 1 d PD . .
Cl2 Cl 0.2982(19) -0.264(3) 0.5278(14) 0.30(2) Uiso 0.25 1 d PD . .
C01 C 0.359(2) -0.236(6) 0.5718(18) 0.19(4) Uiso 0.25 1 d PD . .
H01A H 0.3557 -0.1791 0.5756 0.222 Uiso 0.25 1 calc PR . .
H01B H 0.3364 -0.2610 0.5969 0.222 Uiso 0.25 1 calc PR . .
Cl3 Cl 0.4880(17) -0.321(2) 0.4413(10) 0.394(16) Uiso 0.50 1 d PD . .
Cl4 Cl 0.3160(17) -0.293(2) 0.4180(10) 0.402(17) Uiso 0.50 1 d PD . .
C02 C 0.395(3) -0.3646(17) 0.422(2) 0.30(4) Uiso 0.50 1 d PD . .
H02A H 0.3778 -0.4065 0.4409 0.355 Uiso 0.50 1 calc PR . .
H02B H 0.4058 -0.3878 0.3946 0.355 Uiso 0.50 1 calc PR . .
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'
N N 0.0061 0.0033 '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'
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'
Pt Pt -1.7033 8.3905 '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 Pt P1 96.66(14) 2 . ?
P1 Pt S 88.59(11) 2 2 ?
P1 Pt S 171.66(11) . 2 ?
P1 Pt S 171.66(11) 2 . ?
P1 Pt S 88.59(11) . . ?
S Pt S 86.97(17) 2 . ?
N1 Cu N2 78.5(5) . . ?
N1 Cu P2 118.5(4) . . ?
N2 Cu P2 125.3(3) . . ?
N1 Cu S 105.7(4) . . ?
N2 Cu S 106.3(3) . . ?
P2 Cu S 115.86(12) . . ?
O4' Cl O1' 107(3) . . ?
O4' Cl O2' 101(3) . . ?
O1' Cl O2' 128.4(19) . . ?
O4' Cl O3 62(3) . . ?
O1' Cl O3 106.4(19) . . ?
O2' Cl O3 125(2) . . ?
O4' Cl O2 63(2) . . ?
O1' Cl O2 130.1(18) . . ?
O2' Cl O2 39.5(16) . . ?
O3 Cl O2 108.7(15) . . ?
O4' Cl O1 146(3) . . ?
O1' Cl O1 39.9(13) . . ?
O2' Cl O1 101(2) . . ?
O3 Cl O1 121.2(15) . . ?
O2 Cl O1 129.9(14) . . ?
O4' Cl O3' 101(3) . . ?
O1' Cl O3' 113.7(17) . . ?
O2' Cl O3' 102.0(17) . . ?
O3 Cl O3' 43.2(15) . . ?
O2 Cl O3' 116.2(18) . . ?
O1 Cl O3' 98(2) . . ?
O4' Cl O4 51(2) . . ?
O1' Cl O4 58(2) . . ?
O2' Cl O4 118(2) . . ?
O3 Cl O4 92(2) . . ?
O2 Cl O4 86(2) . . ?
O1 Cl O4 96(2) . . ?
O3' Cl O4 134(2) . . ?
C2 S Pt 105.9(5) . . ?
C2 S Cu 104.2(4) . . ?
Pt S Cu 103.09(13) . . ?
C11 P1 C21 100.2(5) . . ?
C11 P1 C1 105.3(6) . . ?
C21 P1 C1 105.0(5) . . ?
C11 P1 Pt 115.7(5) . . ?
C21 P1 Pt 119.7(4) . . ?
C1 P1 Pt 109.6(4) . . ?
C31 P2 C41 102.3(5) . . ?
C31 P2 C1 102.1(5) . . ?
C41 P2 C1 103.5(5) . . ?
C31 P2 Cu 108.7(4) . . ?
C41 P2 Cu 119.7(4) . . ?
C1 P2 Cu 118.2(4) . . ?
P1 C1 P2 115.2(6) . . ?
P1 C1 H1A 108.5 . . ?
P2 C1 H1A 108.5 . . ?
P1 C1 H1B 108.5 . . ?
P2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C2 C3 119.3(9) 2 . ?
C2 C2 S 120.7(4) 2 . ?
C3 C2 S 120.0(11) . . ?
C4 C3 C2 119.9(15) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C4 120.8(10) . 2 ?
C3 C4 C5 128(2) . . ?
C4 C4 C5 110.7(18) 2 . ?
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 118.1(14) . . ?
C12 C11 P1 122.6(12) . . ?
C16 C11 P1 119.1(10) . . ?
C11 C12 C13 120.4(19) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 120(2) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C15 121(2) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.4(18) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
C22 C21 C26 118.0(11) . . ?
C22 C21 P1 118.9(10) . . ?
C26 C21 P1 122.9(9) . . ?
C23 C22 C21 120.5(14) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C24 C23 C22 120.9(15) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C25 119.9(15) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C26 C25 C24 120.1(15) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 120.5(13) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C36 C31 C32 116.0(12) . . ?
C36 C31 P2 119.9(10) . . ?
C32 C31 P2 123.3(10) . . ?
C33 C32 C31 121.2(13) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C34 C33 C32 120.8(15) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 119.8(15) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.1(14) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 121.8(13) . . ?
C35 C36 H36A 119.1 . . ?
C31 C36 H36A 119.1 . . ?
C42 C41 C46 118.8(11) . . ?
C42 C41 P2 116.9(10) . . ?
C46 C41 P2 124.3(10) . . ?
C41 C42 C43 118.8(14) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 121.0(15) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 120.7(14) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C46 C45 C44 118.1(14) . . ?
C46 C45 H45A 120.9 . . ?
C44 C45 H45A 120.9 . . ?
C45 C46 C41 122.5(14) . . ?
C45 C46 H46A 118.7 . . ?
C41 C46 H46A 118.7 . . ?
C52 N1 C56 118.8(17) . . ?
C52 N1 Cu 115.1(12) . . ?
C56 N1 Cu 125.5(13) . . ?
N1 C52 C53 121(2) . . ?
N1 C52 C62 114.7(15) . . ?
C53 C52 C62 124.4(18) . . ?
C54 C53 C52 118(2) . . ?
C54 C53 H53A 120.9 . . ?
C52 C53 H53A 120.9 . . ?
C55 C54 C53 122(3) . . ?
C55 C54 H54A 119.0 . . ?
C53 C54 H54A 119.0 . . ?
C54 C55 C56 118(3) . . ?
C54 C55 H55A 121.0 . . ?
C56 C55 H55A 121.0 . . ?
N1 C56 C55 122(2) . . ?
N1 C56 H56A 118.9 . . ?
C55 C56 H56A 118.9 . . ?
C62 N2 C66 120.3(15) . . ?
C62 N2 Cu 114.3(11) . . ?
C66 N2 Cu 125.3(11) . . ?
N2 C62 C63 118(2) . . ?
N2 C62 C52 116.6(14) . . ?
C63 C62 C52 125.0(19) . . ?
C64 C63 C62 118(3) . . ?
C64 C63 H63A 121.2 . . ?
C62 C63 H63A 121.2 . . ?
C63 C64 C65 128(3) . . ?
C63 C64 H64A 116.0 . . ?
C65 C64 H64A 116.0 . . ?
C64 C65 C66 111(2) . . ?
C64 C65 H65A 124.6 . . ?
C66 C65 H65A 124.6 . . ?
N2 C66 C65 124.9(19) . . ?
N2 C66 H66A 117.5 . . ?
C65 C66 H66A 117.5 . . ?
Cl2 Cl2 C01 117(2) 2_545 . ?
Cl1 C01 Cl2 110.5(5) . . ?
Cl1 C01 H01A 109.6 . . ?
Cl2 C01 H01A 109.6 . . ?
Cl1 C01 H01B 109.5 . . ?
Cl2 C01 H01B 109.5 . . ?
H01A C01 H01B 108.1 . . ?
Cl3 C02 Cl4 110.6(5) . . ?
Cl3 C02 H02A 109.5 . . ?
Cl4 C02 H02A 109.5 . . ?
Cl3 C02 H02B 109.5 . . ?
Cl4 C02 H02B 109.5 . . ?
H02A C02 H02B 108.1 . . ?
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
Pt P1 2.289(3) 2 ?
Pt P1 2.289(3) . ?
Pt S 2.302(3) 2 ?
Pt S 2.302(3) . ?
Cu N1 2.058(13) . ?
Cu N2 2.059(11) . ?
Cu P2 2.177(4) . ?
Cu S 2.305(4) . ?
Cl O4' 1.407(5) . ?
Cl O1' 1.411(5) . ?
Cl O2' 1.411(5) . ?
Cl O3 1.412(5) . ?
Cl O2 1.413(5) . ?
Cl O1 1.414(5) . ?
Cl O3' 1.414(5) . ?
Cl O4 1.423(5) . ?
S C2 1.743(12) . ?
P1 C11 1.799(12) . ?
P1 C21 1.805(12) . ?
P1 C1 1.805(11) . ?
P2 C31 1.802(13) . ?
P2 C41 1.815(11) . ?
P2 C1 1.848(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C2 1.39(3) 2 ?
C2 C3 1.407(17) . ?
C3 C4 1.34(2) . ?
C3 H3A 0.9300 . ?
C4 C4 1.40(4) 2 ?
C4 C5 1.506(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 C12 1.374(18) . ?
C11 C16 1.396(19) . ?
C12 C13 1.41(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.34(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.36(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.37(2) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C22 1.383(16) . ?
C21 C26 1.392(16) . ?
C22 C23 1.380(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.34(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.372(17) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C36 1.382(17) . ?
C31 C32 1.385(17) . ?
C32 C33 1.383(19) . ?
C32 H32A 0.9300 . ?
C33 C34 1.34(2) . ?
C33 H33A 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H34A 0.9300 . ?
C35 C36 1.378(19) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C42 1.365(17) . ?
C41 C46 1.367(17) . ?
C42 C43 1.393(18) . ?
C42 H42A 0.9300 . ?
C43 C44 1.34(2) . ?
C43 H43A 0.9300 . ?
C44 C45 1.37(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.358(17) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
N1 C52 1.333(19) . ?
N1 C56 1.36(2) . ?
C52 C53 1.39(2) . ?
C52 C62 1.45(2) . ?
C53 C54 1.37(3) . ?
C53 H53A 0.9300 . ?
C54 C55 1.32(3) . ?
C54 H54A 0.9300 . ?
C55 C56 1.39(3) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
N2 C62 1.324(18) . ?
N2 C66 1.339(19) . ?
C62 C63 1.41(3) . ?
C63 C64 1.31(3) . ?
C63 H63A 0.9300 . ?
C64 C65 1.35(3) . ?
C64 H64A 0.9300 . ?
C65 C66 1.40(3) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
Cl1 C01 1.763(5) . ?
Cl2 Cl2 1.61(6) 2_545 ?
Cl2 C01 1.764(5) . ?
C01 H01A 0.9700 . ?
C01 H01B 0.9700 . ?
Cl3 C02 1.764(5) . ?
Cl4 C02 1.764(5) . ?
C02 H02A 0.9700 . ?
C02 H02B 0.9700 . ?
