#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:29:40 +0200 (mar 05 de may de 2020) $
#$Revision: 251663 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/39/7703914.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_7703914
loop_
_publ_author_name
'Fortuño, Consuelo'
'Martín, Antonio'
'Mastrorilli, Piero'
'Latronico, Mario'
'Petrelli, Valentina'
'Todisco, Stefano'
_publ_section_title
;
 Stable mixed-valence diphenylphosphanido bridged
 platinum(ii)-platinum(iv) complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4935
_journal_page_last               4955
_journal_paper_doi               10.1039/d0dt00712a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C50 H28 F10 N O P2 Pt2 S2, C16 H36 N, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C67.5 H67 Cl3 F10 N2 O P2 Pt2 S2'
_chemical_formula_weight         1734.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-02-06 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1374(8)
_cell_length_b                   33.666(2)
_cell_length_c                   16.3939(11)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.29
_cell_volume                     6603.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_min         1.398
_exptl_absorpt_coefficient_mu    4.539
_exptl_absorpt_correction_T_max  0.5691
_exptl_absorpt_correction_T_min  0.3430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.665
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         16021
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0068P)²+45.2116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13987
_reflns_number_total             16021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00712a2.cif
_cod_data_source_block           6_AMT792
_cod_depositor_comments
'Adding full bibliography for 7703910--7703914.cif.'
_cod_original_cell_volume        6603.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C67.50 H67 Cl3 F10 N2 O P2 Pt2 S2'
_cod_database_code               7703914
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.343
_shelx_estimated_absorpt_t_max   0.569
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.02297(2) 0.35426(2) 0.62094(2) 0.01353(5) Uani 1 1 d . . . . .
Pt2 Pt 0.08292(2) 0.41482(2) 0.80093(2) 0.01395(5) Uani 1 1 d . . . . .
P1 P -0.05450(11) 0.36995(4) 0.73641(8) 0.0141(3) Uani 1 1 d . . . . .
P2 P 0.17181(11) 0.38581(4) 0.70179(8) 0.0138(3) Uani 1 1 d . . . . .
S1 S 0.18398(12) 0.37800(4) 0.91599(8) 0.0195(3) Uani 1 1 d . . . . .
S2 S 0.23969(11) 0.45558(4) 0.85988(8) 0.0186(3) Uani 1 1 d . . . . .
N1 N -0.0140(4) 0.44347(15) 0.8827(3) 0.0200(10) Uani 1 1 d . . . . .
O O 0.3478(4) 0.42202(13) 0.9969(3) 0.0314(10) Uani 1 1 d . . . . .
F1 F -0.1565(3) 0.38863(13) 0.4731(2) 0.0384(10) Uani 1 1 d . . . . .
F2 F -0.3412(4) 0.3587(2) 0.3831(3) 0.0795(19) Uani 1 1 d . . . . .
F3 F -0.4068(4) 0.2834(2) 0.4080(3) 0.085(2) Uani 1 1 d . . . . .
F4 F -0.2841(4) 0.23826(14) 0.5266(4) 0.0734(18) Uani 1 1 d . . . . .
F5 F -0.0986(4) 0.26758(11) 0.6209(3) 0.0443(11) Uani 1 1 d . . . . .
F6 F 0.1525(3) 0.27444(10) 0.5814(2) 0.0270(8) Uani 1 1 d . . . . .
F7 F 0.2917(3) 0.25933(10) 0.4751(2) 0.0299(8) Uani 1 1 d . . . . .
F8 F 0.3291(3) 0.31488(11) 0.3623(2) 0.0320(8) Uani 1 1 d . . . . .
F9 F 0.2175(3) 0.38543(11) 0.3535(2) 0.0336(9) Uani 1 1 d . . . . .
F10 F 0.0820(3) 0.40226(10) 0.4625(2) 0.0244(7) Uani 1 1 d . . . . .
C1 C -0.1183(5) 0.32979(18) 0.5526(3) 0.0214(12) Uani 1 1 d . . . . .
C2 C -0.1841(5) 0.3509(2) 0.4894(4) 0.0314(15) Uani 1 1 d . . . . .
C3 C -0.2798(6) 0.3359(3) 0.4416(4) 0.047(2) Uani 1 1 d . . . . .
C4 C -0.3139(6) 0.2989(3) 0.4532(5) 0.053(2) Uani 1 1 d . . . . .
C5 C -0.2525(6) 0.2760(2) 0.5137(5) 0.046(2) Uani 1 1 d . . . . .
C6 C -0.1555(5) 0.29128(19) 0.5626(4) 0.0319(15) Uani 1 1 d . . . . .
C7 C 0.1116(4) 0.33976(16) 0.5288(3) 0.0170(11) Uani 1 1 d . . . . .
C8 C 0.1670(5) 0.30347(16) 0.5263(3) 0.0184(11) Uani 1 1 d . . . . .
C9 C 0.2389(5) 0.29500(16) 0.4724(3) 0.0197(11) Uani 1 1 d . . . . .
C10 C 0.2566(5) 0.32265(18) 0.4149(3) 0.0232(12) Uani 1 1 d . . . . .
C11 C 0.2014(5) 0.35807(18) 0.4112(3) 0.0220(12) Uani 1 1 d . . . . .
C12 C 0.1306(5) 0.36602(17) 0.4674(3) 0.0205(12) Uani 1 1 d . . . . .
C13 C -0.0717(5) 0.32506(17) 0.7950(3) 0.0195(11) Uani 1 1 d . . . . .
C14 C -0.1769(5) 0.30718(17) 0.7910(4) 0.0234(12) Uani 1 1 d . . . . .
H14 H -0.2417 0.3205 0.7635 0.028 Uiso 1 1 calc R U . . .
C15 C -0.1874(6) 0.2699(2) 0.8272(4) 0.0336(15) Uani 1 1 d . . . . .
H15 H -0.2591 0.2581 0.8241 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0929(6) 0.2503(2) 0.8676(4) 0.0348(16) Uani 1 1 d . . . . .
H16 H -0.0994 0.2249 0.8919 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0096(5) 0.2679(2) 0.8718(4) 0.0326(15) Uani 1 1 d . . . . .
H17 H 0.0743 0.2546 0.8994 0.039 Uiso 1 1 calc R U . . .
C18 C 0.0209(5) 0.30488(18) 0.8367(4) 0.0252(13) Uani 1 1 d . . . . .
H18 H 0.0929 0.3166 0.8412 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1918(4) 0.39363(16) 0.7258(3) 0.0171(11) Uani 1 1 d . . . . .
C20 C -0.2431(5) 0.39919(18) 0.7954(4) 0.0236(12) Uani 1 1 d . . . . .
H20 H -0.2089 0.3890 0.8476 0.028 Uiso 1 1 calc R U . . .
C21 C -0.3435(5) 0.41945(19) 0.7882(4) 0.0274(13) Uani 1 1 d . . . . .
H21 H -0.3776 0.4234 0.8357 0.033 Uiso 1 1 calc R U . . .
C22 C -0.3944(5) 0.4339(2) 0.7125(5) 0.0350(16) Uani 1 1 d . . . . .
H22 H -0.4642 0.4473 0.7076 0.042 Uiso 1 1 calc R U . . .
C23 C -0.3440(5) 0.4290(2) 0.6442(4) 0.0339(15) Uani 1 1 d . . . . .
H23 H -0.3788 0.4393 0.5923 0.041 Uiso 1 1 calc R U . . .
C24 C -0.2418(5) 0.40890(17) 0.6504(4) 0.0214(12) Uani 1 1 d . . . . .
H24 H -0.2071 0.4058 0.6029 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2823(4) 0.35261(17) 0.7508(3) 0.0173(11) Uani 1 1 d . . . . .
C26 C 0.2621(5) 0.31196(17) 0.7543(3) 0.0210(12) Uani 1 1 d . . . . .
H26 H 0.1941 0.3011 0.7257 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3414(5) 0.28727(18) 0.7995(4) 0.0252(13) Uani 1 1 d . . . . .
H27 H 0.3263 0.2597 0.8035 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4413(5) 0.30244(19) 0.8385(4) 0.0266(13) Uani 1 1 d . . . . .
H28 H 0.4950 0.2853 0.8695 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4644(5) 0.34237(19) 0.8332(3) 0.0244(13) Uani 1 1 d . . . . .
H29 H 0.5346 0.3525 0.8592 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3847(4) 0.36787(17) 0.7895(3) 0.0191(11) Uani 1 1 d . . . . .
H30 H 0.4001 0.3954 0.7862 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2522(4) 0.42037(16) 0.6477(3) 0.0157(11) Uani 1 1 d . . . . .
C32 C 0.3173(4) 0.40397(17) 0.5946(3) 0.0193(11) Uani 1 1 d . . . . .
H32 H 0.3247 0.3759 0.5920 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3718(5) 0.4280(2) 0.5452(4) 0.0256(13) Uani 1 1 d . . . . .
H33 H 0.4158 0.4162 0.5089 0.031 Uiso 1 1 calc R U . . .
C34 C 0.3629(5) 0.4686(2) 0.5480(4) 0.0305(14) Uani 1 1 d . . . . .
H34 H 0.3987 0.4849 0.5130 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3010(5) 0.48561(19) 0.6026(4) 0.0282(14) Uani 1 1 d . . . . .
H35 H 0.2958 0.5137 0.6059 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2463(5) 0.46181(17) 0.6528(4) 0.0203(12) Uani 1 1 d . . . . .
H36 H 0.2050 0.4738 0.6907 0.024 Uiso 1 1 calc R U . . .
C37 C -0.0045(4) 0.45548(16) 0.7199(3) 0.0168(11) Uani 1 1 d . . . . .
C38 C -0.0130(5) 0.45951(15) 0.6349(3) 0.0179(11) Uani 1 1 d . . . . .
H38 H 0.0265 0.4419 0.6049 0.021 Uiso 1 1 calc R U . . .
C39 C -0.0806(5) 0.48997(18) 0.5925(4) 0.0239(13) Uani 1 1 d . . . . .
H39 H -0.0836 0.4929 0.5345 0.029 Uiso 1 1 calc R U . . .
C40 C -0.1420(5) 0.51534(18) 0.6330(4) 0.0264(13) Uani 1 1 d . . . . .
H40 H -0.1868 0.5354 0.6031 0.032 Uiso 1 1 calc R U . . .
C41 C -0.1384(5) 0.51155(17) 0.7187(4) 0.0241(13) Uani 1 1 d . . . . .
C42 C -0.2026(5) 0.53584(18) 0.7654(4) 0.0294(14) Uani 1 1 d . . . . .
H42 H -0.2445 0.5574 0.7385 0.035 Uiso 1 1 calc R U . . .
C43 C -0.2058(5) 0.52928(19) 0.8457(4) 0.0313(15) Uani 1 1 d . . . . .
H43 H -0.2498 0.5460 0.8741 0.038 Uiso 1 1 calc R U . . .
C44 C -0.1436(5) 0.49740(19) 0.8893(4) 0.0261(13) Uani 1 1 d . . . . .
C45 C -0.1487(5) 0.4870(2) 0.9713(4) 0.0347(16) Uani 1 1 d . . . . .
H45 H -0.1950 0.5015 1.0019 0.042 Uiso 1 1 calc R U . . .
C46 C -0.0862(5) 0.4556(2) 1.0071(4) 0.0321(15) Uani 1 1 d . . . . .
H46 H -0.0885 0.4484 1.0628 0.039 Uiso 1 1 calc R U . . .
C47 C -0.0193(5) 0.43442(19) 0.9610(4) 0.0253(13) Uani 1 1 d . . . . .
H47 H 0.0238 0.4128 0.9863 0.030 Uiso 1 1 calc R U . . .
C48 C -0.0759(4) 0.47428(17) 0.8461(4) 0.0207(12) Uani 1 1 d . . . . .
C49 C -0.0708(4) 0.48085(16) 0.7611(4) 0.0192(11) Uani 1 1 d . . . . .
C50 C 0.2739(5) 0.41915(18) 0.9374(3) 0.0233(12) Uani 1 1 d . . . . .
N2 N 0.5048(4) 0.83434(15) 0.3626(3) 0.0254(11) Uani 1 1 d . . . . .
C51 C 0.4460(5) 0.8444(2) 0.4350(4) 0.0306(15) Uani 1 1 d . . . . .
H51A H 0.4647 0.8237 0.4779 0.037 Uiso 1 1 calc R U . . .
H51B H 0.4766 0.8699 0.4593 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3198(6) 0.8481(2) 0.4151(4) 0.0389(17) Uani 1 1 d . . . . .
H52A H 0.2885 0.8241 0.3847 0.047 Uiso 1 1 calc R U . . .
H52B H 0.2998 0.8714 0.3788 0.047 Uiso 1 1 calc R U . . .
C53 C 0.2690(6) 0.8527(2) 0.4933(4) 0.0352(16) Uani 1 1 d . . . . .
H53A H 0.3024 0.8328 0.5346 0.042 Uiso 1 1 calc R U . . .
H53B H 0.2874 0.8794 0.5171 0.042 Uiso 1 1 calc R U . . .
C54 C 0.1428(6) 0.8475(3) 0.4767(5) 0.049(2) Uani 1 1 d . . . . .
H54A H 0.1135 0.8508 0.5285 0.073 Uiso 1 1 calc R U . . .
H54B H 0.1242 0.8209 0.4542 0.073 Uiso 1 1 calc R U . . .
H54C H 0.1093 0.8675 0.4367 0.073 Uiso 1 1 calc R U . . .
C55 C 0.6295(5) 0.83409(19) 0.3964(4) 0.0262(13) Uani 1 1 d . . . . .
H55A H 0.6511 0.8606 0.4199 0.031 Uiso 1 1 calc R U . . .
H55B H 0.6440 0.8146 0.4422 0.031 Uiso 1 1 calc R U . . .
C56 C 0.7035(5) 0.82397(19) 0.3332(4) 0.0273(13) Uani 1 1 d . . . . .
H56A H 0.6939 0.8445 0.2893 0.033 Uiso 1 1 calc R U . . .
H56B H 0.6798 0.7981 0.3071 0.033 Uiso 1 1 calc R U . . .
C57 C 0.8262(5) 0.82165(19) 0.3722(4) 0.0299(14) Uani 1 1 d . . . . .
H57A H 0.8525 0.8483 0.3921 0.036 Uiso 1 1 calc R U . . .
H57B H 0.8347 0.8036 0.4205 0.036 Uiso 1 1 calc R U . . .
C58 C 0.8969(6) 0.8068(2) 0.3117(4) 0.0385(17) Uani 1 1 d . . . . .
H58A H 0.9753 0.8057 0.3387 0.058 Uiso 1 1 calc R U . . .
H58B H 0.8897 0.8249 0.2642 0.058 Uiso 1 1 calc R U . . .
H58C H 0.8719 0.7802 0.2927 0.058 Uiso 1 1 calc R U . . .
C59 C 0.4670(5) 0.79462(18) 0.3252(4) 0.0261(13) Uani 1 1 d . . . . .
H59A H 0.4960 0.7918 0.2725 0.031 Uiso 1 1 calc R U . . .
H59B H 0.3844 0.7949 0.3115 0.031 Uiso 1 1 calc R U . . .
C60 C 0.5019(5) 0.75817(18) 0.3778(4) 0.0263(13) Uani 1 1 d . . . . .
H60A H 0.5829 0.7534 0.3804 0.032 Uiso 1 1 calc R U . . .
H60B H 0.4880 0.7628 0.4349 0.032 Uiso 1 1 calc R U . . .
C61 C 0.4368(5) 0.72195(19) 0.3416(4) 0.0302(14) Uani 1 1 d . . . . .
H61A H 0.4399 0.7204 0.2817 0.036 Uiso 1 1 calc R U . . .
H61B H 0.3575 0.7251 0.3477 0.036 Uiso 1 1 calc R U . . .
C62 C 0.4814(6) 0.6831(2) 0.3829(5) 0.0430(18) Uani 1 1 d . . . . .
H62A H 0.4364 0.6609 0.3572 0.065 Uiso 1 1 calc R U . . .
H62B H 0.4770 0.6842 0.4420 0.065 Uiso 1 1 calc R U . . .
H62C H 0.5594 0.6795 0.3760 0.065 Uiso 1 1 calc R U . . .
C63 C 0.4762(6) 0.86477(19) 0.2931(4) 0.0314(15) Uani 1 1 d . . . . .
H63A H 0.5144 0.8569 0.2468 0.038 Uiso 1 1 calc R U . . .
H63B H 0.3948 0.8636 0.2726 0.038 Uiso 1 1 calc R U . . .
C64 C 0.5071(9) 0.9067(2) 0.3157(5) 0.067(3) Uani 1 1 d . . . . .
H64A H 0.5886 0.9084 0.3358 0.081 Uiso 1 1 calc R U . . .
H64B H 0.4683 0.9153 0.3613 0.081 Uiso 1 1 calc R U . . .
C65 C 0.4757(7) 0.9344(2) 0.2425(4) 0.0428(18) Uani 1 1 d D . . . .
H65A H 0.3993 0.9282 0.2135 0.051 Uiso 1 1 calc R U . A 1
H65B H 0.5283 0.9309 0.2030 0.051 Uiso 1 1 calc R U . A 1
C66 C 0.4805(12) 0.9773(3) 0.2740(8) 0.038(3) Uani 0.5 1 d D . P B 1
H66A H 0.4545 0.9782 0.3274 0.057 Uiso 0.5 1 calc R U P B 1
H66B H 0.4324 0.9940 0.2339 0.057 Uiso 0.5 1 calc R U P B 1
H66C H 0.5576 0.9869 0.2807 0.057 Uiso 0.5 1 calc R U P B 1
C66' C 0.5119(11) 0.9284(4) 0.1572(7) 0.031(3) Uani 0.5 1 d D . P B 2
H66D H 0.4808 0.9498 0.1197 0.047 Uiso 0.5 1 calc R U P B 2
H66E H 0.4841 0.9028 0.1341 0.047 Uiso 0.5 1 calc R U P B 2
H66F H 0.5936 0.9289 0.1639 0.047 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.89394(18) 0.13458(6) 0.78268(12) 0.0481(5) Uani 1 1 d . . . . .
Cl2 Cl 0.83027(15) 0.05418(5) 0.72382(11) 0.0385(4) Uani 1 1 d . . . . .
C67 C 0.9128(7) 0.0831(2) 0.7993(4) 0.051(2) Uani 1 1 d . . . . .
H67A H 0.9924 0.0765 0.8000 0.061 Uiso 1 1 calc R U . . .
H67B H 0.8945 0.0763 0.8542 0.061 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3951(3) -0.04087(11) 0.4817(3) 0.0564(12) Uani 0.5 1 d D . P . .
Cl4 Cl 0.5422(3) 0.01082(12) 0.4082(3) 0.0532(11) Uani 0.5 1 d D . P . .
C68 C 0.5000 0.0000 0.5000 0.058(4) Uani 1 2 d DS . P . .
H68A H 0.4663 0.0238 0.5214 0.070 Uiso 0.5 1 calc R U P . .
H68B H 0.5649 -0.0084 0.5414 0.070 Uiso 0.5 1 calc R U P . .
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'
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
C7 Pt1 C1 89.8(2) . . ?
C7 Pt1 P2 94.33(15) . . ?
C1 Pt1 P2 175.03(17) . . ?
C7 Pt1 P1 172.44(15) . . ?
C1 Pt1 P1 96.94(16) . . ?
P2 Pt1 P1 79.15(5) . . ?
C37 Pt2 N1 80.2(2) . . ?
C37 Pt2 P2 94.45(15) . . ?
N1 Pt2 P2 173.92(13) . . ?
C37 Pt2 P1 83.60(15) . . ?
N1 Pt2 P1 98.43(13) . . ?
P2 Pt2 P1 78.06(5) . . ?
C37 Pt2 S2 99.53(15) . . ?
N1 Pt2 S2 88.42(12) . . ?
P2 Pt2 S2 95.27(5) . . ?
P1 Pt2 S2 172.89(5) . . ?
C37 Pt2 S1 168.30(16) . . ?
N1 Pt2 S1 90.13(13) . . ?
P2 Pt2 S1 95.54(5) . . ?
P1 Pt2 S1 104.42(5) . . ?
S2 Pt2 S1 73.50(5) . . ?
C13 P1 C19 103.2(3) . . ?
C13 P1 Pt1 109.93(19) . . ?
C19 P1 Pt1 120.74(18) . . ?
C13 P1 Pt2 115.41(19) . . ?
C19 P1 Pt2 109.08(18) . . ?
Pt1 P1 Pt2 99.14(5) . . ?
C25 P2 C31 100.9(3) . . ?
C25 P2 Pt1 114.62(19) . . ?
C31 P2 Pt1 116.17(17) . . ?
C25 P2 Pt2 110.14(17) . . ?
C31 P2 Pt2 114.81(18) . . ?
Pt1 P2 Pt2 100.66(5) . . ?
C50 S1 Pt2 88.16(19) . . ?
C50 S2 Pt2 88.1(2) . . ?
C47 N1 C48 119.1(5) . . ?
C47 N1 Pt2 128.2(4) . . ?
C48 N1 Pt2 112.7(4) . . ?
C6 C1 C2 114.0(6) . . ?
C6 C1 Pt1 124.5(5) . . ?
C2 C1 Pt1 121.5(5) . . ?
F1 C2 C3 116.3(7) . . ?
F1 C2 C1 119.8(5) . . ?
C3 C2 C1 123.8(7) . . ?
C4 C3 F2 118.8(7) . . ?
C4 C3 C2 120.7(8) . . ?
F2 C3 C2 120.4(8) . . ?
C3 C4 F3 122.3(9) . . ?
C3 C4 C5 118.8(7) . . ?
F3 C4 C5 118.9(9) . . ?
F4 C5 C4 120.4(7) . . ?
F4 C5 C6 119.1(8) . . ?
C4 C5 C6 120.5(7) . . ?
F5 C6 C1 119.9(6) . . ?
F5 C6 C5 118.0(6) . . ?
C1 C6 C5 122.1(7) . . ?
C12 C7 C8 113.3(5) . . ?
C12 C7 Pt1 123.6(4) . . ?
C8 C7 Pt1 122.9(4) . . ?
F6 C8 C9 116.4(5) . . ?
F6 C8 C7 119.4(5) . . ?
C9 C8 C7 124.2(5) . . ?
F7 C9 C10 119.8(5) . . ?
F7 C9 C8 120.7(5) . . ?
C10 C9 C8 119.5(5) . . ?
F8 C10 C11 120.5(5) . . ?
F8 C10 C9 120.0(5) . . ?
C11 C10 C9 119.5(5) . . ?
F9 C11 C10 119.7(5) . . ?
F9 C11 C12 120.7(5) . . ?
C10 C11 C12 119.6(5) . . ?
F10 C12 C11 116.6(5) . . ?
F10 C12 C7 119.6(5) . . ?
C11 C12 C7 123.8(5) . . ?
C18 C13 C14 117.9(5) . . ?
C18 C13 P1 120.6(4) . . ?
C14 C13 P1 121.0(4) . . ?
C15 C14 C13 120.7(6) . . ?
C16 C15 C14 120.0(6) . . ?
C17 C16 C15 119.1(6) . . ?
C16 C17 C18 121.3(6) . . ?
C17 C18 C13 120.9(6) . . ?
C24 C19 C20 119.4(5) . . ?
C24 C19 P1 120.2(4) . . ?
C20 C19 P1 120.2(4) . . ?
C21 C20 C19 120.2(6) . . ?
C22 C21 C20 120.3(6) . . ?
C23 C22 C21 119.8(6) . . ?
C22 C23 C24 120.7(6) . . ?
C19 C24 C23 119.6(6) . . ?
C26 C25 C30 119.5(5) . . ?
C26 C25 P2 119.9(4) . . ?
C30 C25 P2 120.5(4) . . ?
C27 C26 C25 119.9(5) . . ?
C28 C27 C26 120.4(6) . . ?
C27 C28 C29 120.5(5) . . ?
C28 C29 C30 120.0(5) . . ?
C25 C30 C29 119.6(5) . . ?
C32 C31 C36 118.3(5) . . ?
C32 C31 P2 117.1(4) . . ?
C36 C31 P2 124.4(4) . . ?
C31 C32 C33 120.9(5) . . ?
C34 C33 C32 120.7(6) . . ?
C33 C34 C35 119.2(6) . . ?
C34 C35 C36 120.5(6) . . ?
C35 C36 C31 120.2(5) . . ?
C38 C37 C49 117.9(5) . . ?
C38 C37 Pt2 130.7(4) . . ?
C49 C37 Pt2 111.3(4) . . ?
C37 C38 C39 120.1(5) . . ?
C40 C39 C38 121.8(6) . . ?
C39 C40 C41 119.9(5) . . ?
C40 C41 C49 118.2(5) . . ?
C40 C41 C42 123.6(6) . . ?
C49 C41 C42 118.1(6) . . ?
C43 C42 C41 122.5(6) . . ?
C42 C43 C44 120.9(6) . . ?
C45 C44 C48 117.9(6) . . ?
C45 C44 C43 124.2(6) . . ?
C48 C44 C43 117.8(6) . . ?
C46 C45 C44 119.5(6) . . ?
C45 C46 C47 119.5(6) . . ?
N1 C47 C46 122.2(6) . . ?
N1 C48 C44 121.8(5) . . ?
N1 C48 C49 116.0(5) . . ?
C44 C48 C49 122.2(5) . . ?
C37 C49 C48 119.6(5) . . ?
C37 C49 C41 122.0(5) . . ?
C48 C49 C41 118.3(5) . . ?
O C50 S1 124.9(5) . . ?
O C50 S2 125.2(5) . . ?
S1 C50 S2 109.9(3) . . ?
C59 N2 C55 111.0(5) . . ?
C59 N2 C51 111.3(5) . . ?
C55 N2 C51 106.6(4) . . ?
C59 N2 C63 105.9(4) . . ?
C55 N2 C63 111.2(5) . . ?
C51 N2 C63 110.7(5) . . ?
C52 C51 N2 116.1(5) . . ?
C51 C52 C53 111.4(5) . . ?
C54 C53 C52 112.1(6) . . ?
C56 C55 N2 114.8(5) . . ?
C55 C56 C57 112.0(5) . . ?
C58 C57 C56 111.6(5) . . ?
N2 C59 C60 116.6(5) . . ?
C61 C60 C59 110.5(5) . . ?
C60 C61 C62 113.1(6) . . ?
C64 C63 N2 115.6(5) . . ?
C63 C64 C65 111.4(6) . . ?
C64 C65 C66 108.8(7) . . ?
C64 C65 C66' 124.3(8) . . ?
Cl2 C67 Cl1 113.2(4) . . ?
C68 Cl3 Cl4 50.70(13) . 3_656 ?
C68 Cl4 Cl3 57.57(15) . 3_656 ?
Cl4 C68 Cl3 108.3(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
Pt1 C7 2.055(5) . ?
Pt1 C1 2.056(6) . ?
Pt1 P2 2.3113(13) . ?
Pt1 P1 2.3121(14) . ?
Pt2 C37 2.071(5) . ?
Pt2 N1 2.154(5) . ?
Pt2 P2 2.3130(14) . ?
Pt2 P1 2.3641(14) . ?
Pt2 S2 2.4121(14) . ?
Pt2 S1 2.4124(13) . ?
P1 C13 1.821(6) . ?
P1 C19 1.829(6) . ?
P2 C25 1.825(5) . ?
P2 C31 1.839(5) . ?
S1 C50 1.762(6) . ?
S2 C50 1.764(6) . ?
N1 C47 1.331(7) . ?
N1 C48 1.360(7) . ?
O C50 1.214(7) . ?
F1 C2 1.351(8) . ?
F2 C3 1.349(10) . ?
F3 C4 1.346(8) . ?
F4 C5 1.354(9) . ?
F5 C6 1.343(8) . ?
F6 C8 1.363(6) . ?
F7 C9 1.358(6) . ?
F8 C10 1.357(6) . ?
F9 C11 1.358(6) . ?
F10 C12 1.352(6) . ?
C1 C6 1.392(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.383(9) . ?
C3 C4 1.335(13) . ?
C4 C5 1.375(13) . ?
C5 C6 1.405(10) . ?
C7 C12 1.388(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.373(8) . ?
C9 C10 1.367(8) . ?
C10 C11 1.364(8) . ?
C11 C12 1.387(8) . ?
C13 C18 1.391(8) . ?
C13 C14 1.403(8) . ?
C14 C15 1.403(8) . ?
C15 C16 1.391(9) . ?
C16 C17 1.370(9) . ?
C17 C18 1.387(9) . ?
C19 C24 1.382(8) . ?
C19 C20 1.401(8) . ?
C20 C21 1.385(8) . ?
C21 C22 1.380(9) . ?
C22 C23 1.373(10) . ?
C23 C24 1.402(8) . ?
C25 C26 1.393(8) . ?
C25 C30 1.395(8) . ?
C26 C27 1.388(8) . ?
C27 C28 1.371(9) . ?
C28 C29 1.379(9) . ?
C29 C30 1.398(8) . ?
C31 C32 1.385(8) . ?
C31 C36 1.400(8) . ?
C32 C33 1.389(8) . ?
C33 C34 1.374(9) . ?
C34 C35 1.385(9) . ?
C35 C36 1.394(8) . ?
C37 C38 1.387(7) . ?
C37 C49 1.420(8) . ?
C38 C39 1.420(8) . ?
C39 C40 1.376(9) . ?
C40 C41 1.403(9) . ?
C41 C49 1.426(8) . ?
C41 C42 1.437(8) . ?
C42 C43 1.342(10) . ?
C43 C44 1.432(9) . ?
C44 C45 1.400(9) . ?
C44 C48 1.406(8) . ?
C45 C46 1.373(10) . ?
C46 C47 1.394(8) . ?
C48 C49 1.423(8) . ?
N2 C59 1.510(7) . ?
N2 C55 1.521(8) . ?
N2 C51 1.523(8) . ?
N2 C63 1.529(8) . ?
C51 C52 1.515(9) . ?
C52 C53 1.522(9) . ?
C53 C54 1.520(10) . ?
C55 C56 1.520(9) . ?
C56 C57 1.520(8) . ?
C57 C58 1.502(9) . ?
C59 C60 1.519(8) . ?
C60 C61 1.518(8) . ?
C61 C62 1.528(9) . ?
C63 C64 1.493(10) . ?
C64 C65 1.516(10) . ?
C65 C66 1.529(11) . ?
C65 C66' 1.548(11) . ?
Cl1 C67 1.762(8) . ?
Cl2 C67 1.751(8) . ?
Cl3 C68 1.864(4) . ?
Cl3 Cl4 2.098(7) 3_656 ?
Cl4 C68 1.709(4) . ?
Cl4 Cl3 2.098(7) 3_656 ?
