#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013368.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_7013368
loop_
_publ_author_name
'Malik, K. M. Abdul'
'Newman, Paul D.'
_publ_section_title
;
 Ligand ambivalence in pallada(platina)cyclic complexes of a rigid
 phosphine
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3516
_journal_paper_doi               10.1039/b307070k
_journal_year                    2003
_chemical_formula_moiety         'C52 H72 Cl2 O2 P2 Pt2, 0.5(C3H6O)'
_chemical_formula_sum            'C53.5 H75 Cl2 O2.5 P2 Pt2'
_chemical_formula_weight         1281.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.0500(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3287(2)
_cell_length_b                   22.5278(5)
_cell_length_c                   12.4452(3)
_cell_measurement_reflns_used    'all obs. reflections'
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.97
_cell_volume                     2842.10(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker Nonius kappa CCD area detector'
_diffrn_measurement_method       'phi & omega scan to fill Ewald sphere'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11276
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.911
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    'calculated positions, riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                7217
_reflns_number_total             7768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307070k.txt
_cod_data_source_block           compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C53.50 H75 Cl2 O2.50 P2 Pt2'
_cod_database_code               7013368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.20091(5) 0.20682(2) 0.29592(4) 0.01942(15) Uani 1 1 d . . .
Pt2 Pt 0.34163(5) 0.29111(2) 0.15177(4) 0.01911(15) Uani 1 1 d . . .
P1 P 0.2680(3) 0.18123(15) 0.4666(3) 0.0184(7) Uani 1 1 d . . .
P2 P 0.3005(4) 0.38511(16) 0.1208(3) 0.0203(7) Uani 1 1 d . . .
Cl1 Cl 0.1121(3) 0.24950(16) 0.1199(3) 0.0274(8) Uani 1 1 d . . .
Cl2 Cl 0.4063(3) 0.19330(14) 0.2186(3) 0.0241(8) Uani 1 1 d . . .
O1 O 0.1118(9) 0.0745(4) 0.4597(8) 0.025(2) Uani 1 1 d . . .
O2 O 0.4137(10) 0.3929(4) -0.0713(8) 0.024(2) Uani 1 1 d . . .
C1 C 0.0196(12) 0.2131(6) 0.3424(10) 0.020(3) Uani 1 1 d U . .
H1 H -0.0337 0.2447 0.2979 0.024 Uiso 1 1 calc R . .
C2 C 0.0215(14) 0.2248(6) 0.4641(12) 0.026(3) Uani 1 1 d . . .
H2 H 0.0371 0.2670 0.4880 0.031 Uiso 1 1 calc R . .
C3 C 0.1195(13) 0.1797(6) 0.5256(11) 0.021(3) Uani 1 1 d . . .
H3 H 0.1419 0.1904 0.6049 0.025 Uiso 1 1 calc R . .
C4 C 0.0435(13) 0.1205(6) 0.5113(13) 0.027(3) Uani 1 1 d . . .
H4 H 0.0257 0.1063 0.5832 0.032 Uiso 1 1 calc R . .
C5 C -0.0867(15) 0.1360(6) 0.4328(12) 0.027(3) Uani 1 1 d . . .
C6 C -0.0489(17) 0.1524(7) 0.3143(13) 0.036(4) Uani 1 1 d . . .
H6A H 0.0120 0.1228 0.2924 0.043 Uiso 1 1 calc R . .
H6B H -0.1284 0.1560 0.2560 0.043 Uiso 1 1 calc R . .
C7 C -0.1105(16) 0.1991(8) 0.4769(15) 0.038(4) Uani 1 1 d . . .
C8 C -0.1344(16) 0.1978(9) 0.5958(15) 0.044(4) Uani 1 1 d . . .
H8A H -0.1517 0.2382 0.6187 0.065 Uiso 1 1 calc R . .
H8B H -0.0562 0.1819 0.6444 0.065 Uiso 1 1 calc R . .
H8C H -0.2107 0.1725 0.5995 0.065 Uiso 1 1 calc R . .
C9 C -0.2363(16) 0.2309(8) 0.4083(15) 0.041(4) Uani 1 1 d . . .
H9A H -0.3159 0.2091 0.4169 0.061 Uiso 1 1 calc R . .
H9B H -0.2297 0.2316 0.3308 0.061 Uiso 1 1 calc R . .
H9C H -0.2413 0.2716 0.4347 0.061 Uiso 1 1 calc R . .
C10 C -0.1956(15) 0.0893(7) 0.4245(14) 0.036(4) Uani 1 1 d . . .
H10A H -0.2691 0.1001 0.3656 0.054 Uiso 1 1 calc R . .
H10B H -0.2266 0.0873 0.4941 0.054 Uiso 1 1 calc R . .
H10C H -0.1606 0.0505 0.4086 0.054 Uiso 1 1 calc R . .
C11 C 0.3422(15) 0.1107(7) 0.5133(13) 0.031(4) Uani 1 1 d . . .
H11 H 0.3915 0.1182 0.5894 0.038 Uiso 1 1 calc R . .
C12 C 0.2387(14) 0.0619(6) 0.5256(12) 0.024(3) Uani 1 1 d . . .
H12 H 0.2315 0.0575 0.6042 0.029 Uiso 1 1 calc R . .
C13 C 0.3019(14) 0.0065(6) 0.4863(13) 0.025(3) Uani 1 1 d . . .
C14 C 0.4259(16) -0.0052(7) 0.5708(15) 0.033(4) Uani 1 1 d . . .
H14A H 0.4582 -0.0462 0.5645 0.039 Uiso 1 1 calc R . .
H14B H 0.4100 0.0010 0.6459 0.039 Uiso 1 1 calc R . .
C15 C 0.5274(14) 0.0420(8) 0.5414(15) 0.036(4) Uani 1 1 d . . .
H15A H 0.5652 0.0666 0.6057 0.044 Uiso 1 1 calc R . .
H15B H 0.5998 0.0226 0.5128 0.044 Uiso 1 1 calc R . .
C16 C 0.4418(13) 0.0784(6) 0.4546(12) 0.023(3) Uani 1 1 d . . .
H16 H 0.4912 0.1051 0.4125 0.027 Uiso 1 1 calc R . .
C17 C 0.3584(16) 0.0316(6) 0.3861(13) 0.031(4) Uani 1 1 d . . .
C18 C 0.2583(17) 0.0519(7) 0.2864(12) 0.035(4) Uani 1 1 d . . .
H18A H 0.3049 0.0687 0.2318 0.052 Uiso 1 1 calc R . .
H18B H 0.2006 0.0822 0.3086 0.052 Uiso 1 1 calc R . .
H18C H 0.2052 0.0179 0.2547 0.052 Uiso 1 1 calc R . .
C19 C 0.4470(18) -0.0151(7) 0.3383(15) 0.043(4) Uani 1 1 d . . .
H19A H 0.3902 -0.0443 0.2935 0.064 Uiso 1 1 calc R . .
H19B H 0.5047 -0.0355 0.3988 0.064 Uiso 1 1 calc R . .
H19C H 0.5008 0.0054 0.2931 0.064 Uiso 1 1 calc R . .
C20 C 0.2116(15) -0.0476(6) 0.4631(14) 0.034(4) Uani 1 1 d . . .
H20A H 0.1633 -0.0529 0.5229 0.050 Uiso 1 1 calc R . .
H20B H 0.2649 -0.0831 0.4572 0.050 Uiso 1 1 calc R . .
H20C H 0.1488 -0.0416 0.3942 0.050 Uiso 1 1 calc R . .
C21 C 0.3815(14) 0.2351(6) 0.5422(11) 0.019(3) Uani 1 1 d . . .
C22 C 0.417(2) 0.2329(8) 0.6569(15) 0.047(5) Uani 1 1 d . . .
H22 H 0.3745 0.2053 0.6966 0.057 Uiso 1 1 calc R . .
C23 C 0.5134(16) 0.2710(7) 0.7131(13) 0.035(4) Uani 1 1 d . . .
H23 H 0.5402 0.2684 0.7903 0.042 Uiso 1 1 calc R . .
C24 C 0.5693(16) 0.3125(7) 0.6543(15) 0.038(4) Uani 1 1 d . . .
H24 H 0.6331 0.3392 0.6924 0.045 Uiso 1 1 calc R . .
C25 C 0.5350(15) 0.3163(7) 0.5418(12) 0.027(3) Uani 1 1 d . . .
H25 H 0.5754 0.3449 0.5027 0.033 Uiso 1 1 calc R . .
C26 C 0.4385(14) 0.2769(6) 0.4860(11) 0.026(3) Uani 1 1 d . . .
H26 H 0.4130 0.2793 0.4086 0.031 Uiso 1 1 calc R . .
C27 C 0.5338(13) 0.3178(6) 0.1683(11) 0.021(3) Uani 1 1 d . . .
H27 H 0.5893 0.2912 0.2229 0.025 Uiso 1 1 calc R . .
C28 C 0.5634(13) 0.3820(7) 0.2042(11) 0.024(3) Uani 1 1 d . . .
H28 H 0.5702 0.3896 0.2843 0.029 Uiso 1 1 calc R . .
C29 C 0.4634(13) 0.4206(6) 0.1288(10) 0.017(3) Uani 1 1 d U . .
H29 H 0.4638 0.4624 0.1557 0.020 Uiso 1 1 calc R . .
C30 C 0.5084(15) 0.4167(6) 0.0152(11) 0.022(3) Uani 1 1 d . . .
H30 H 0.5348 0.4571 -0.0059 0.027 Uiso 1 1 calc R . .
C31 C 0.6311(14) 0.3766(6) 0.0388(10) 0.021(3) Uani 1 1 d . . .
C32 C 0.5826(14) 0.3126(6) 0.0595(13) 0.026(3) Uani 1 1 d . . .
H32A H 0.5102 0.3002 -0.0004 0.032 Uiso 1 1 calc R . .
H32B H 0.6556 0.2836 0.0655 0.032 Uiso 1 1 calc R . .
C33 C 0.6950(13) 0.3960(6) 0.1571(12) 0.023(3) Uani 1 1 d . . .
C34 C 0.8114(13) 0.3573(7) 0.2103(12) 0.027(3) Uani 1 1 d . . .
H34A H 0.7833 0.3157 0.2093 0.040 Uiso 1 1 calc R . .
H34B H 0.8424 0.3701 0.2861 0.040 Uiso 1 1 calc R . .
H34C H 0.8832 0.3613 0.1694 0.040 Uiso 1 1 calc R . .
C35 C 0.7404(16) 0.4595(7) 0.1717(15) 0.037(4) Uani 1 1 d . . .
H35A H 0.7606 0.4692 0.2498 0.056 Uiso 1 1 calc R . .
H35B H 0.6704 0.4858 0.1344 0.056 Uiso 1 1 calc R . .
H35C H 0.8196 0.4649 0.1402 0.056 Uiso 1 1 calc R . .
C36 C 0.7131(16) 0.3807(8) -0.0468(13) 0.032(4) Uani 1 1 d . . .
H36A H 0.7505 0.4207 -0.0465 0.048 Uiso 1 1 calc R . .
H36B H 0.6582 0.3726 -0.1187 0.048 Uiso 1 1 calc R . .
H36C H 0.7847 0.3515 -0.0317 0.048 Uiso 1 1 calc R . .
C37 C 0.2092(14) 0.4186(6) -0.0023(12) 0.024(3) Uani 1 1 d . . .
H37 H 0.1827 0.4591 0.0184 0.028 Uiso 1 1 calc R . .
C38 C 0.2963(14) 0.4276(7) -0.0914(11) 0.024(3) Uani 1 1 d . . .
H38 H 0.3201 0.4705 -0.0946 0.029 Uiso 1 1 calc R . .
C39 C 0.2035(13) 0.4098(7) -0.1999(11) 0.024(3) Uani 1 1 d . . .
C40 C 0.0914(14) 0.4588(8) -0.2128(12) 0.032(4) Uani 1 1 d . . .
H40A H 0.0393 0.4588 -0.2883 0.038 Uiso 1 1 calc R . .
H40B H 0.1304 0.4987 -0.1964 0.038 Uiso 1 1 calc R . .
C41 C 0.0009(15) 0.4416(7) -0.1276(15) 0.037(4) Uani 1 1 d . . .
H41A H -0.0055 0.4744 -0.0757 0.044 Uiso 1 1 calc R . .
H41B H -0.0887 0.4294 -0.1645 0.044 Uiso 1 1 calc R . .
C42 C 0.0818(13) 0.3889(6) -0.0710(11) 0.021(3) Uani 1 1 d . . .
H42 H 0.0325 0.3636 -0.0265 0.025 Uiso 1 1 calc R . .
C43 C 0.1246(15) 0.3558(7) -0.1657(13) 0.029(3) Uani 1 1 d . . .
C44 C 0.2087(18) 0.2995(7) -0.1327(11) 0.036(4) Uani 1 1 d . . .
H44A H 0.2599 0.3043 -0.0583 0.053 Uiso 1 1 calc R . .
H44B H 0.2688 0.2935 -0.1838 0.053 Uiso 1 1 calc R . .
H44C H 0.1505 0.2649 -0.1350 0.053 Uiso 1 1 calc R . .
C45 C 0.0104(17) 0.3351(9) -0.2545(15) 0.048(5) Uani 1 1 d . . .
H45A H -0.0568 0.3160 -0.2203 0.072 Uiso 1 1 calc R . .
H45B H 0.0430 0.3066 -0.3026 0.072 Uiso 1 1 calc R . .
H45C H -0.0283 0.3694 -0.2975 0.072 Uiso 1 1 calc R . .
C46 C 0.2700(19) 0.4030(10) -0.3014(13) 0.048(5) Uani 1 1 d . . .
H46A H 0.2027 0.3936 -0.3661 0.071 Uiso 1 1 calc R . .
H46B H 0.3351 0.3709 -0.2884 0.071 Uiso 1 1 calc R . .
H46C H 0.3141 0.4402 -0.3138 0.071 Uiso 1 1 calc R . .
C47 C 0.2248(13) 0.4181(6) 0.2271(12) 0.021(3) Uani 1 1 d . . .
C48 C 0.1864(14) 0.3821(7) 0.3034(11) 0.026(4) Uani 1 1 d . . .
H48 H 0.2027 0.3406 0.3030 0.031 Uiso 1 1 calc R . .
C49 C 0.1194(16) 0.4082(8) 0.3862(12) 0.032(4) Uani 1 1 d . . .
H49 H 0.0948 0.3840 0.4416 0.039 Uiso 1 1 calc R . .
C50 C 0.0931(15) 0.4672(8) 0.3827(13) 0.037(4) Uani 1 1 d . . .
H50 H 0.0457 0.4843 0.4332 0.045 Uiso 1 1 calc R . .
C51 C 0.1350(15) 0.5017(7) 0.3063(14) 0.031(4) Uani 1 1 d . . .
H51 H 0.1187 0.5432 0.3074 0.037 Uiso 1 1 calc R . .
C52 C 0.1989(16) 0.4803(7) 0.2283(13) 0.031(4) Uani 1 1 d . . .
H52 H 0.2256 0.5061 0.1762 0.037 Uiso 1 1 calc R . .
O01 O 0.174(3) 0.1248(16) 0.780(3) 0.071(9) Uani 0.50 1 d PU . .
C01 C 0.367(3) 0.135(2) 0.933(4) 0.063(11) Uani 0.50 1 d PDU . .
H01A H 0.4256 0.1128 0.8951 0.094 Uiso 0.50 1 calc PR . .
H01B H 0.3858 0.1253 1.0112 0.094 Uiso 0.50 1 calc PR . .
H01C H 0.3811 0.1779 0.9242 0.094 Uiso 0.50 1 calc PR . .
C02 C 0.224(3) 0.120(2) 0.885(4) 0.077(14) Uani 0.50 1 d PDU . .
C03 C 0.124(6) 0.104(3) 0.955(5) 0.13(2) Uani 0.50 1 d PDU . .
H03A H 0.0372 0.0987 0.9081 0.194 Uiso 0.50 1 calc PR . .
H03B H 0.1191 0.1366 1.0070 0.194 Uiso 0.50 1 calc PR . .
H03C H 0.1508 0.0676 0.9954 0.194 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'
O O 0.0106 0.0060 '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'
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'
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
C1 Pt1 P1 83.2(4) . . ?
C1 Pt1 Cl1 91.1(4) . . ?
P1 Pt1 Cl1 170.41(13) . . ?
C1 Pt1 Cl2 173.0(4) . . ?
P1 Pt1 Cl2 101.96(12) . . ?
Cl1 Pt1 Cl2 84.40(12) . . ?
C1 Pt1 Pt2 131.2(4) . . ?
P1 Pt1 Pt2 128.18(9) . . ?
Cl1 Pt1 Pt2 51.57(8) . . ?
Cl2 Pt1 Pt2 48.63(7) . . ?
C27 Pt2 P2 83.4(4) . . ?
C27 Pt2 Cl2 92.0(4) . . ?
P2 Pt2 Cl2 169.55(13) . . ?
C27 Pt2 Cl1 174.0(3) . . ?
P2 Pt2 Cl1 100.88(13) . . ?
Cl2 Pt2 Cl1 84.47(12) . . ?
C27 Pt2 Pt1 131.6(4) . . ?
P2 Pt2 Pt1 126.18(10) . . ?
Cl2 Pt2 Pt1 51.60(8) . . ?
Cl1 Pt2 Pt1 48.70(8) . . ?
C11 P1 C21 103.2(7) . . ?
C11 P1 C3 101.0(7) . . ?
C21 P1 C3 108.2(6) . . ?
C11 P1 Pt1 125.5(6) . . ?
C21 P1 Pt1 112.3(5) . . ?
C3 P1 Pt1 105.2(5) . . ?
C37 P2 C47 102.6(6) . . ?
C37 P2 C29 100.8(6) . . ?
C47 P2 C29 107.4(6) . . ?
C37 P2 Pt2 127.5(5) . . ?
C47 P2 Pt2 111.4(4) . . ?
C29 P2 Pt2 105.4(5) . . ?
Pt1 Cl1 Pt2 79.73(10) . . ?
Pt2 Cl2 Pt1 79.77(10) . . ?
C12 O1 C4 110.6(10) . . ?
C30 O2 C38 111.6(11) . . ?
C2 C1 C6 107.1(12) . . ?
C2 C1 Pt1 116.5(9) . . ?
C6 C1 Pt1 106.0(10) . . ?
C7 C2 C3 102.4(11) . . ?
C7 C2 C1 101.3(12) . . ?
C3 C2 C1 105.2(11) . . ?
C2 C3 C4 104.1(11) . . ?
C2 C3 P1 108.2(9) . . ?
C4 C3 P1 114.8(10) . . ?
O1 C4 C3 112.6(11) . . ?
O1 C4 C5 108.4(12) . . ?
C3 C4 C5 103.9(11) . . ?
C10 C5 C4 115.3(13) . . ?
C10 C5 C7 119.2(13) . . ?
C4 C5 C7 99.2(12) . . ?
C10 C5 C6 113.1(13) . . ?
C4 C5 C6 106.9(12) . . ?
C7 C5 C6 101.2(12) . . ?
C1 C6 C5 99.9(12) . . ?
C2 C7 C8 114.8(15) . . ?
C2 C7 C5 96.0(12) . . ?
C8 C7 C5 112.7(14) . . ?
C2 C7 C9 115.6(13) . . ?
C8 C7 C9 105.0(13) . . ?
C5 C7 C9 113.0(15) . . ?
C16 C11 C12 104.1(12) . . ?
C16 C11 P1 122.5(10) . . ?
C12 C11 P1 113.2(10) . . ?
O1 C12 C13 112.2(12) . . ?
O1 C12 C11 111.9(11) . . ?
C13 C12 C11 101.6(12) . . ?
C14 C13 C20 113.4(12) . . ?
C14 C13 C12 106.0(13) . . ?
C20 C13 C12 115.4(12) . . ?
C14 C13 C17 102.6(12) . . ?
C20 C13 C17 116.1(13) . . ?
C12 C13 C17 101.7(11) . . ?
C13 C14 C15 103.4(12) . . ?
C16 C15 C14 102.0(11) . . ?
C15 C16 C17 102.7(13) . . ?
C15 C16 C11 105.6(12) . . ?
C17 C16 C11 103.5(11) . . ?
C16 C17 C18 118.3(12) . . ?
C16 C17 C13 93.5(11) . . ?
C18 C17 C13 117.0(13) . . ?
C16 C17 C19 111.5(13) . . ?
C18 C17 C19 104.1(13) . . ?
C13 C17 C19 112.6(12) . . ?
C26 C21 C22 119.4(13) . . ?
C26 C21 P1 119.4(10) . . ?
C22 C21 P1 121.1(11) . . ?
C23 C22 C21 120.4(15) . . ?
C24 C23 C22 118.8(16) . . ?
C25 C24 C23 121.9(15) . . ?
C24 C25 C26 118.6(14) . . ?
C21 C26 C25 120.8(13) . . ?
C28 C27 C32 104.4(12) . . ?
C28 C27 Pt2 116.3(9) . . ?
C32 C27 Pt2 111.4(9) . . ?
C29 C28 C27 106.6(11) . . ?
C29 C28 C33 100.6(10) . . ?
C27 C28 C33 102.4(11) . . ?
C28 C29 C30 103.9(11) . . ?
C28 C29 P2 106.8(9) . . ?
C30 C29 P2 110.5(9) . . ?
O2 C30 C31 110.3(11) . . ?
O2 C30 C29 115.2(12) . . ?
C31 C30 C29 103.7(10) . . ?
C36 C31 C30 112.9(12) . . ?
C36 C31 C33 117.7(12) . . ?
C30 C31 C33 101.5(11) . . ?
C36 C31 C32 114.9(12) . . ?
C30 C31 C32 107.1(11) . . ?
C33 C31 C32 101.2(11) . . ?
C27 C32 C31 104.2(11) . . ?
C35 C33 C34 106.8(12) . . ?
C35 C33 C31 116.5(13) . . ?
C34 C33 C31 113.8(11) . . ?
C35 C33 C28 114.0(12) . . ?
C34 C33 C28 112.3(12) . . ?
C31 C33 C28 93.2(10) . . ?
C38 C37 C42 101.7(11) . . ?
C38 C37 P2 112.1(9) . . ?
C42 C37 P2 121.9(9) . . ?
O2 C38 C39 112.1(12) . . ?
O2 C38 C37 113.0(11) . . ?
C39 C38 C37 103.8(11) . . ?
C38 C39 C46 115.9(12) . . ?
C38 C39 C43 103.4(10) . . ?
C46 C39 C43 118.4(14) . . ?
C38 C39 C40 103.1(12) . . ?
C46 C39 C40 114.4(12) . . ?
C43 C39 C40 99.2(10) . . ?
C39 C40 C41 106.0(11) . . ?
C42 C41 C40 98.9(12) . . ?
C43 C42 C41 103.6(12) . . ?
C43 C42 C37 106.9(11) . . ?
C41 C42 C37 104.0(11) . . ?
C45 C43 C42 114.1(14) . . ?
C45 C43 C44 105.0(14) . . ?
C42 C43 C44 115.1(12) . . ?
C45 C43 C39 114.2(13) . . ?
C42 C43 C39 94.2(11) . . ?
C44 C43 C39 114.5(13) . . ?
C48 C47 C52 119.7(13) . . ?
C48 C47 P2 119.1(10) . . ?
C52 C47 P2 121.1(11) . . ?
C47 C48 C49 119.3(14) . . ?
C50 C49 C48 119.2(15) . . ?
C49 C50 C51 119.7(14) . . ?
C50 C51 C52 123.8(15) . . ?
C51 C52 C47 118.2(15) . . ?
O01 C02 C01 123(4) . . ?
O01 C02 C03 114(4) . . ?
C01 C02 C03 123(5) . . ?
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 C1 2.068(12) . ?
Pt1 P1 2.182(4) . ?
Pt1 Cl1 2.407(3) . ?
Pt1 Cl2 2.510(3) . ?
Pt1 Pt2 3.1521(7) . ?
Pt2 C27 2.046(14) . ?
Pt2 P2 2.180(4) . ?
Pt2 Cl2 2.404(3) . ?
Pt2 Cl1 2.509(3) . ?
P1 C11 1.811(15) . ?
P1 C21 1.819(14) . ?
P1 C3 1.823(14) . ?
P2 C37 1.804(15) . ?
P2 C47 1.819(15) . ?
P2 C29 1.848(13) . ?
O1 C12 1.435(16) . ?
O1 C4 1.469(17) . ?
O2 C30 1.413(17) . ?
O2 C38 1.423(17) . ?
C1 C2 1.534(18) . ?
C1 C6 1.55(2) . ?
C2 C7 1.52(2) . ?
C2 C3 1.53(2) . ?
C3 C4 1.540(19) . ?
C4 C5 1.54(2) . ?
C5 C10 1.53(2) . ?
C5 C7 1.56(2) . ?
C5 C6 1.64(2) . ?
C7 C8 1.55(2) . ?
C7 C9 1.58(2) . ?
C11 C16 1.55(2) . ?
C11 C12 1.560(19) . ?
C12 C13 1.53(2) . ?
C13 C14 1.52(2) . ?
C13 C20 1.53(2) . ?
C13 C17 1.58(2) . ?
C14 C15 1.58(2) . ?
C15 C16 1.50(2) . ?
C16 C17 1.52(2) . ?
C17 C18 1.52(2) . ?
C17 C19 1.58(2) . ?
C21 C26 1.371(19) . ?
C21 C22 1.40(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.38(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.41(2) . ?
C27 C28 1.53(2) . ?
C27 C32 1.54(2) . ?
C28 C29 1.527(19) . ?
C28 C33 1.612(19) . ?
C29 C30 1.572(18) . ?
C30 C31 1.54(2) . ?
C31 C36 1.484(19) . ?
C31 C33 1.557(18) . ?
C31 C32 1.56(2) . ?
C33 C35 1.51(2) . ?
C33 C34 1.529(19) . ?
C37 C38 1.570(19) . ?
C37 C42 1.58(2) . ?
C38 C39 1.55(2) . ?
C39 C46 1.56(2) . ?
C39 C43 1.57(2) . ?
C39 C40 1.58(2) . ?
C40 C41 1.59(2) . ?
C41 C42 1.543(19) . ?
C42 C43 1.53(2) . ?
C43 C45 1.53(2) . ?
C43 C44 1.55(2) . ?
C47 C48 1.36(2) . ?
C47 C52 1.428(19) . ?
C48 C49 1.47(2) . ?
C49 C50 1.36(3) . ?
C50 C51 1.36(2) . ?
C51 C52 1.36(2) . ?
O01 C02 1.31(5) . ?
C01 C02 1.520(5) . ?
C02 C03 1.520(5) . ?
