#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327249.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_4327249
loop_
_publ_author_name
'József Sándor Pap'
'Flávio Luiz Benedito'
'Eberhard Bothe'
'Eckhard Bill'
'Serena DeBeer George'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 Dimerization Processes of Square Planar [PtII(tbpy)(dithiolato.)]+
 Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4187
_journal_page_last               4196
_journal_paper_doi               10.1021/ic070130+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C80 H100 N4 Pt2 S4]2+, 2 (P F6)-, 3 CH2Cl2'
_chemical_formula_sum            'C83 H106 Cl6 F12 N4 P2 Pt2 S4'
_chemical_formula_weight         2180.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.130(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8207(3)
_cell_length_b                   21.3485(6)
_cell_length_c                   20.2643(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4645.0(2)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'642 images at 1.0 deg. stepwise rotation in omega nad phi, 15 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72493
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.4810
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         14772
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0298
_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)+(0.0185P)²+8.7532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                12699
_reflns_number_total             14772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701302B2B-file002_2.cif
_cod_data_source_block           2c
_cod_database_code               4327249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.576677(8) 0.058655(4) 0.971904(4) 0.01463(3) Uani 1 1 d . . .
S1 S 0.64249(6) -0.04045(3) 0.96457(3) 0.01666(11) Uani 1 1 d . . .
S2 S 0.74236(6) 0.07471(3) 1.04708(3) 0.01789(11) Uani 1 1 d . . .
C1 C 0.7763(2) -0.04696(11) 1.01989(11) 0.0173(4) Uani 1 1 d . . .
C2 C 0.8200(2) 0.00459(11) 1.05742(11) 0.0164(4) Uani 1 1 d . . .
C3 C 0.9350(2) 0.00580(11) 1.10609(12) 0.0180(4) Uani 1 1 d . . .
C4 C 1.0417(2) -0.02840(12) 1.09681(12) 0.0204(5) Uani 1 1 d . . .
H4 H 1.0439 -0.0515 1.0569 0.025 Uiso 1 1 calc R . .
C5 C 1.1442(2) -0.02893(13) 1.14511(13) 0.0227(5) Uani 1 1 d . . .
H5 H 1.2150 -0.0531 1.1379 0.027 Uiso 1 1 calc R . .
C6 C 1.1462(2) 0.00530(12) 1.20443(13) 0.0217(5) Uani 1 1 d . . .
C7 C 1.0424(2) 0.04252(12) 1.21111(13) 0.0218(5) Uani 1 1 d . . .
H7 H 1.0431 0.0684 1.2493 0.026 Uiso 1 1 calc R . .
C8 C 0.9382(2) 0.04280(11) 1.16364(12) 0.0196(5) Uani 1 1 d . . .
H8 H 0.8686 0.0682 1.1701 0.023 Uiso 1 1 calc R . .
C9 C 0.8403(2) -0.10862(11) 1.02250(12) 0.0170(4) Uani 1 1 d . . .
C10 C 0.8873(2) -0.13208(12) 0.96609(12) 0.0206(5) Uani 1 1 d . . .
H10 H 0.8655 -0.1125 0.9242 0.025 Uiso 1 1 calc R . .
C11 C 0.9657(3) -0.18399(12) 0.97127(13) 0.0241(5) Uani 1 1 d . . .
H11 H 0.9977 -0.1991 0.9327 0.029 Uiso 1 1 calc R . .
C12 C 0.9986(3) -0.21458(12) 1.03253(14) 0.0238(5) Uani 1 1 d . . .
C13 C 0.9432(2) -0.19336(12) 1.08725(13) 0.0230(5) Uani 1 1 d . . .
H13 H 0.9579 -0.2153 1.1283 0.028 Uiso 1 1 calc R . .
C14 C 0.8674(2) -0.14113(12) 1.08265(12) 0.0206(5) Uani 1 1 d . . .
H14 H 0.8330 -0.1270 1.1209 0.025 Uiso 1 1 calc R . .
C15 C 1.2585(3) 0.00342(15) 1.25899(14) 0.0291(6) Uani 1 1 d . . .
C16 C 1.2131(3) -0.0002(2) 1.32810(15) 0.0467(9) Uani 1 1 d . . .
H16A H 1.1581 -0.0365 1.3297 0.070 Uiso 1 1 calc R . .
H16B H 1.1674 0.0381 1.3362 0.070 Uiso 1 1 calc R . .
H16C H 1.2849 -0.0046 1.3623 0.070 Uiso 1 1 calc R . .
C17 C 1.3365(4) 0.06243(18) 1.2527(2) 0.0538(10) Uani 1 1 d . . .
H17A H 1.4119 0.0606 1.2849 0.081 Uiso 1 1 calc R . .
H17B H 1.2877 0.0995 1.2617 0.081 Uiso 1 1 calc R . .
H17C H 1.3598 0.0651 1.2076 0.081 Uiso 1 1 calc R . .
C18 C 1.3400(3) -0.05453(16) 1.25244(17) 0.0375(7) Uani 1 1 d . . .
H18A H 1.2891 -0.0924 1.2533 0.056 Uiso 1 1 calc R . .
H18B H 1.4074 -0.0556 1.2895 0.056 Uiso 1 1 calc R . .
H18C H 1.3757 -0.0526 1.2103 0.056 Uiso 1 1 calc R . .
C19 C 1.0994(3) -0.26514(15) 1.04253(16) 0.0329(6) Uani 1 1 d . . .
C20 C 1.1473(3) -0.28307(17) 0.97809(17) 0.0420(8) Uani 1 1 d . . .
H20A H 1.2125 -0.3149 0.9870 0.063 Uiso 1 1 calc R . .
H20B H 1.1818 -0.2460 0.9585 0.063 Uiso 1 1 calc R . .
H20C H 1.0787 -0.2999 0.9470 0.063 Uiso 1 1 calc R . .
C21 C 1.2111(3) -0.23739(19) 1.08965(18) 0.0441(8) Uani 1 1 d . . .
H21A H 1.2786 -0.2682 1.0960 0.066 Uiso 1 1 calc R . .
H21B H 1.1839 -0.2272 1.1327 0.066 Uiso 1 1 calc R . .
H21C H 1.2410 -0.1993 1.0698 0.066 Uiso 1 1 calc R . .
C22 C 1.0542(4) -0.32288(16) 1.0767(2) 0.0493(10) Uani 1 1 d . . .
H22A H 0.9865 -0.3428 1.0474 0.074 Uiso 1 1 calc R . .
H22B H 1.0238 -0.3105 1.1183 0.074 Uiso 1 1 calc R . .
H22C H 1.1232 -0.3526 1.0862 0.074 Uiso 1 1 calc R . .
N31 N 0.45385(19) 0.06051(9) 0.88538(9) 0.0153(4) Uani 1 1 d . . .
C32 C 0.4162(2) 0.01111(11) 0.84714(11) 0.0178(4) Uani 1 1 d . . .
H32 H 0.4424 -0.0296 0.8618 0.021 Uiso 1 1 calc R . .
C33 C 0.3407(2) 0.01736(11) 0.78712(11) 0.0187(5) Uani 1 1 d . . .
H33 H 0.3155 -0.0188 0.7615 0.022 Uiso 1 1 calc R . .
C34 C 0.3017(2) 0.07653(11) 0.76422(11) 0.0170(4) Uani 1 1 d . . .
C35 C 0.3441(2) 0.12785(11) 0.80378(11) 0.0163(4) Uani 1 1 d . . .
H35 H 0.3223 0.1691 0.7890 0.020 Uiso 1 1 calc R . .
C36 C 0.4176(2) 0.11918(10) 0.86424(11) 0.0151(4) Uani 1 1 d . . .
C37 C 0.4539(2) 0.16976(11) 0.91214(11) 0.0153(4) Uani 1 1 d . . .
C38 C 0.4205(2) 0.23211(11) 0.90264(11) 0.0172(4) Uani 1 1 d . . .
H38 H 0.3749 0.2448 0.8617 0.021 Uiso 1 1 calc R . .
C39 C 0.4533(2) 0.27664(11) 0.95268(12) 0.0181(4) Uani 1 1 d . . .
C40 C 0.5156(2) 0.25463(11) 1.01252(12) 0.0196(5) Uani 1 1 d . . .
H40 H 0.5350 0.2826 1.0488 0.023 Uiso 1 1 calc R . .
C41 C 0.5492(2) 0.19224(11) 1.01927(11) 0.0187(5) Uani 1 1 d . . .
H41 H 0.5929 0.1783 1.0602 0.022 Uiso 1 1 calc R . .
N42 N 0.52201(19) 0.15074(9) 0.96979(9) 0.0158(4) Uani 1 1 d . . .
C43 C 0.4200(3) 0.34533(11) 0.93988(13) 0.0229(5) Uani 1 1 d . . .
C44 C 0.2777(3) 0.35150(13) 0.93114(15) 0.0295(6) Uani 1 1 d . . .
H44A H 0.2458 0.3392 0.9724 0.044 Uiso 1 1 calc R . .
H44B H 0.2419 0.3242 0.8948 0.044 Uiso 1 1 calc R . .
H44C H 0.2545 0.3951 0.9206 0.044 Uiso 1 1 calc R . .
C45 C 0.4719(3) 0.36636(13) 0.87591(15) 0.0303(6) Uani 1 1 d . . .
H45A H 0.4551 0.4111 0.8685 0.045 Uiso 1 1 calc R . .
H45B H 0.4315 0.3423 0.8380 0.045 Uiso 1 1 calc R . .
H45C H 0.5619 0.3590 0.8806 0.045 Uiso 1 1 calc R . .
C46 C 0.4759(3) 0.38736(13) 0.99742(16) 0.0372(7) Uani 1 1 d . . .
H46A H 0.4524 0.4310 0.9876 0.056 Uiso 1 1 calc R . .
H46B H 0.5668 0.3836 1.0029 0.056 Uiso 1 1 calc R . .
H46C H 0.4441 0.3743 1.0385 0.056 Uiso 1 1 calc R . .
C47 C 0.2132(3) 0.08700(12) 0.70059(12) 0.0224(5) Uani 1 1 d . . .
C48 C 0.0913(3) 0.11477(14) 0.71991(14) 0.0281(6) Uani 1 1 d . . .
H48A H 0.0542 0.0853 0.7489 0.042 Uiso 1 1 calc R . .
H48B H 0.0330 0.1222 0.6797 0.042 Uiso 1 1 calc R . .
H48C H 0.1092 0.1545 0.7435 0.042 Uiso 1 1 calc R . .
C49 C 0.2733(3) 0.13294(13) 0.65544(13) 0.0286(6) Uani 1 1 d . . .
H49A H 0.2881 0.1732 0.6783 0.043 Uiso 1 1 calc R . .
H49B H 0.2174 0.1392 0.6141 0.043 Uiso 1 1 calc R . .
H49C H 0.3527 0.1157 0.6452 0.043 Uiso 1 1 calc R . .
C50 C 0.1831(3) 0.02559(13) 0.66329(14) 0.0339(7) Uani 1 1 d . . .
H50A H 0.2602 0.0069 0.6515 0.051 Uiso 1 1 calc R . .
H50B H 0.1263 0.0339 0.6227 0.051 Uiso 1 1 calc R . .
H50C H 0.1435 -0.0034 0.6917 0.051 Uiso 1 1 calc R . .
P60 P 0.6423(2) 0.18448(10) 1.21919(10) 0.0264(3) Uani 0.753(5) 1 d PD A 1
F61 F 0.5648(4) 0.13463(19) 1.17130(19) 0.0411(7) Uani 0.753(5) 1 d PD A 1
F62 F 0.5324(4) 0.1883(2) 1.26437(19) 0.0651(12) Uani 0.753(5) 1 d PD A 1
F63 F 0.7053(5) 0.12844(13) 1.26357(19) 0.0710(16) Uani 0.753(5) 1 d PD A 1
F64 F 0.7512(3) 0.18221(19) 1.17255(19) 0.0571(9) Uani 0.753(5) 1 d PD A 1
F65 F 0.5809(3) 0.24041(13) 1.17394(14) 0.0371(8) Uani 0.753(5) 1 d PD A 1
F66 F 0.7204(4) 0.23449(15) 1.26711(16) 0.0415(8) Uani 0.753(5) 1 d PD A 1
P60X P 0.6302(7) 0.1829(3) 1.2270(3) 0.0264(3) Uani 0.247(5) 1 d PD A 2
F61X F 0.5479(11) 0.1381(5) 1.1752(6) 0.0411(7) Uani 0.247(5) 1 d PD A 2
F62X F 0.5074(10) 0.2125(6) 1.2495(6) 0.0651(12) Uani 0.247(5) 1 d PD A 2
F63X F 0.6304(13) 0.1305(4) 1.2829(5) 0.0710(16) Uani 0.247(5) 1 d PD A 2
F64X F 0.7540(8) 0.1549(5) 1.2031(6) 0.0571(9) Uani 0.247(5) 1 d PD A 2
F65X F 0.6306(10) 0.2350(4) 1.1705(4) 0.0371(8) Uani 0.247(5) 1 d PD A 2
F66X F 0.7129(12) 0.2280(5) 1.2788(5) 0.0415(8) Uani 0.247(5) 1 d PD A 2
C71 C 0.7388(5) -0.2401(2) 0.8267(3) 0.0846(16) Uani 1 1 d D . .
H71A H 0.6642 -0.2420 0.7932 0.101 Uiso 1 1 calc R . .
H71B H 0.7297 -0.2035 0.8558 0.101 Uiso 1 1 calc R . .
Cl72 Cl 0.74705(16) -0.30844(7) 0.87474(7) 0.0852(4) Uani 1 1 d D . .
Cl73 Cl 0.87120(19) -0.22994(9) 0.78627(8) 0.1088(6) Uani 1 1 d D . .
C81 C 0.4818(6) 0.0110(11) 0.5362(5) 0.167(14) Uani 0.50 1 d PD . .
H81A H 0.5139 0.0509 0.5564 0.200 Uiso 0.50 1 calc PR . .
H81B H 0.4908 -0.0215 0.5713 0.200 Uiso 0.50 1 calc PR . .
Cl82 Cl 0.3238(3) 0.01964(13) 0.50555(12) 0.0781(8) Uani 0.50 1 d PD . .
Cl83 Cl 0.5699(4) -0.0103(3) 0.4727(3) 0.133(2) Uani 0.50 1 d PD . .
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'
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'
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_3
N42 Pt1 N31 79.07(8) .
N42 Pt1 S2 94.14(6) .
N31 Pt1 S2 162.77(6) .
N42 Pt1 S1 174.47(6) .
N31 Pt1 S1 97.93(6) .
S2 Pt1 S1 87.44(2) .
N42 Pt1 S1 83.49(6) 3_657
N31 Pt1 S1 84.41(6) 3_657
S2 Pt1 S1 110.75(2) 3_657
S1 Pt1 S1 100.915(18) 3_657
C1 S1 Pt1 106.32(8) .
C1 S1 Pt1 111.88(8) 3_657
Pt1 S1 Pt1 79.085(18) 3_657
C2 S2 Pt1 106.80(8) .
C2 C1 C9 123.9(2) .
C2 C1 S1 119.64(18) .
C9 C1 S1 116.42(18) .
C1 C2 C3 125.2(2) .
C1 C2 S2 119.77(18) .
C3 C2 S2 114.95(17) .
C4 C3 C8 118.0(2) .
C4 C3 C2 122.5(2) .
C8 C3 C2 119.5(2) .
C5 C4 C3 120.7(2) .
C4 C5 C6 121.8(2) .
C7 C6 C5 116.9(2) .
C7 C6 C15 121.2(2) .
C5 C6 C15 121.9(2) .
C8 C7 C6 122.0(2) .
C7 C8 C3 120.5(2) .
C10 C9 C14 118.4(2) .
C10 C9 C1 120.2(2) .
C14 C9 C1 121.1(2) .
C11 C10 C9 120.2(2) .
C10 C11 C12 121.4(2) .
C13 C12 C11 117.5(2) .
C13 C12 C19 119.5(2) .
C11 C12 C19 122.8(2) .
C14 C13 C12 121.2(2) .
C13 C14 C9 121.1(2) .
C17 C15 C18 109.1(3) .
C17 C15 C6 108.2(3) .
C18 C15 C6 111.7(2) .
C17 C15 C16 111.0(3) .
C18 C15 C16 106.8(3) .
C6 C15 C16 110.0(2) .
C20 C19 C22 110.5(3) .
C20 C19 C12 112.3(3) .
C22 C19 C12 111.6(3) .
C20 C19 C21 107.5(3) .
C22 C19 C21 107.3(3) .
C12 C19 C21 107.4(3) .
C32 N31 C36 119.02(19) .
C32 N31 Pt1 126.33(16) .
C36 N31 Pt1 114.44(15) .
N31 C32 C33 122.3(2) .
C32 C33 C34 120.1(2) .
C33 C34 C35 117.0(2) .
C33 C34 C47 123.2(2) .
C35 C34 C47 119.8(2) .
C36 C35 C34 120.8(2) .
N31 C36 C35 120.7(2) .
N31 C36 C37 115.02(19) .
C35 C36 C37 124.1(2) .
N42 C37 C38 120.6(2) .
N42 C37 C36 114.72(19) .
C38 C37 C36 124.7(2) .
C37 C38 C39 120.8(2) .
C40 C39 C38 116.9(2) .
C40 C39 C43 123.4(2) .
C38 C39 C43 119.7(2) .
C41 C40 C39 120.2(2) .
N42 C41 C40 122.1(2) .
C41 N42 C37 119.2(2) .
C41 N42 Pt1 125.50(16) .
C37 N42 Pt1 115.28(15) .
C39 C43 C44 108.3(2) .
C39 C43 C46 111.8(2) .
C44 C43 C46 109.4(2) .
C39 C43 C45 108.7(2) .
C44 C43 C45 110.0(2) .
C46 C43 C45 108.6(2) .
C34 C47 C50 111.4(2) .
C34 C47 C49 109.2(2) .
C50 C47 C49 109.4(2) .
C34 C47 C48 108.0(2) .
C50 C47 C48 108.6(2) .
C49 C47 C48 110.1(2) .
F62 P60 F63 90.7(2) .
F62 P60 F65 90.3(2) .
F63 P60 F65 179.0(2) .
F62 P60 F64 178.5(3) .
F63 P60 F64 90.9(2) .
F65 P60 F64 88.14(19) .
F62 P60 F61 90.57(17) .
F63 P60 F61 89.90(16) .
F65 P60 F61 89.99(16) .
F64 P60 F61 89.45(17) .
F62 P60 F66 89.63(17) .
F63 P60 F66 90.08(15) .
F65 P60 F66 90.01(15) .
F64 P60 F66 90.34(18) .
F61 P60 F66 179.8(2) .
F62X P60X F63X 90.1(5) .
F62X P60X F64X 178.4(5) .
F63X P60X F64X 91.4(5) .
F62X P60X F65X 90.4(4) .
F63X P60X F65X 179.4(5) .
F64X P60X F65X 88.1(4) .
F62X P60X F61X 90.5(4) .
F63X P60X F61X 89.9(4) .
F64X P60X F61X 89.9(4) .
F65X P60X F61X 89.8(4) .
F62X P60X F66X 89.5(4) .
F63X P60X F66X 90.2(4) .
F64X P60X F66X 90.1(4) .
F65X P60X F66X 90.1(4) .
F61X P60X F66X 179.9(6) .
Cl73 C71 Cl72 112.0(3) .
Cl83 C81 Cl82 111.2(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N42 2.0519(19) .
Pt1 N31 2.0649(19) .
Pt1 S2 2.2304(6) .
Pt1 S1 2.2432(6) .
Pt1 S1 2.8619(6) 3_657
S1 C1 1.723(2) .
S1 Pt1 2.8618(6) 3_657
S2 C2 1.717(2) .
C1 C2 1.387(3) .
C1 C9 1.485(3) .
C2 C3 1.489(3) .
C3 C4 1.398(3) .
C3 C8 1.405(3) .
C4 C5 1.385(4) .
C5 C6 1.405(4) .
C6 C7 1.396(4) .
C6 C15 1.538(4) .
C7 C8 1.388(3) .
C9 C10 1.400(3) .
C9 C14 1.402(3) .
C10 C11 1.392(4) .
C11 C12 1.409(4) .
C12 C13 1.400(4) .
C12 C19 1.530(4) .
C13 C14 1.380(3) .
C15 C17 1.530(5) .
C15 C18 1.535(4) .
C15 C16 1.542(4) .
C19 C20 1.513(4) .
C19 C22 1.523(5) .
C19 C21 1.561(5) .
N31 C32 1.342(3) .
N31 C36 1.366(3) .
C32 C33 1.385(3) .
C33 C34 1.393(3) .
C34 C35 1.401(3) .
C34 C47 1.524(3) .
C35 C36 1.387(3) .
C36 C37 1.472(3) .
C37 N42 1.363(3) .
C37 C38 1.386(3) .
C38 C39 1.403(3) .
C39 C40 1.394(3) .
C39 C43 1.525(3) .
C40 C41 1.383(3) .
C41 N42 1.343(3) .
C43 C44 1.534(4) .
C43 C46 1.535(4) .
C43 C45 1.542(4) .
C47 C50 1.528(4) .
C47 C49 1.540(4) .
C47 C48 1.540(4) .
P60 F62 1.590(3) .
P60 F63 1.598(3) .
P60 F65 1.599(2) .
P60 F64 1.601(3) .
P60 F61 1.605(2) .
P60 F66 1.611(2) .
P60X F62X 1.588(5) .
P60X F63X 1.593(4) .
P60X F64X 1.596(5) .
P60X F65X 1.596(4) .
P60X F61X 1.605(4) .
P60X F66X 1.612(4) .
C71 Cl73 1.750(4) .
C71 Cl72 1.750(4) .
C81 Cl83 1.754(5) .
C81 Cl82 1.755(5) .
