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#$Date: 2025-08-20 17:59:05 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/85/4118536.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_4118536
loop_
_publ_author_name
'Ina S. Dubinsky-Davidchik'
'Shay Potash'
'Israel Goldberg'
'Arkadi Vigalok'
'Andrei N. Vedernikov'
_publ_section_title
;
 Electrophilic Fluorination of Organoplatinum(II) Iodides: Iodine and
 Platinum Atoms as Competing Fluorination Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14027
_journal_page_last               14032
_journal_paper_doi               10.1021/ja3039272
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C35 H59 I P2 Pt, 0.5(C6 H4 Cl)'
_chemical_formula_sum            'C38 H61 Cl0.5 I P2 Pt'
_chemical_formula_weight         919.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.6488(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5173(2)
_cell_length_b                   19.3150(5)
_cell_length_c                   16.6447(4)
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.67
_cell_volume                     3789.89(15)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. ω 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25787
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  0.5415
_exptl_absorpt_correction_T_min  0.3353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.678
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+4.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                7277
_reflns_number_total             8993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3039272_si_002.cif
_cod_data_source_block           ar57
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H61 Cl0.50 I P2 Pt'
_cod_database_code               4118536
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.821282(17) 0.270199(10) 0.433538(12) 0.01588(7) Uani 1 1 d .
I2 I 0.94204(3) 0.20972(2) 0.57915(2) 0.02648(10) Uani 1 1 d .
P3 P 0.71413(12) 0.31584(7) 0.30828(8) 0.0172(3) Uani 1 1 d .
P4 P 0.89882(12) 0.19934(7) 0.35586(9) 0.0177(3) Uani 1 1 d .
C5 C 0.8112(5) 0.2060(3) 0.2429(3) 0.0212(12) Uani 1 1 d .
H5A H 0.8591 0.1974 0.2072 0.025 Uiso 1 1 calc R
H5B H 0.7516 0.1698 0.2293 0.025 Uiso 1 1 calc R
C6 C 0.7551(5) 0.2771(3) 0.2211(3) 0.0210(12) Uani 1 1 d .
H6A H 0.6865 0.2727 0.1698 0.025 Uiso 1 1 calc R
H6B H 0.8082 0.3089 0.2069 0.025 Uiso 1 1 calc R
C7 C 0.5607(5) 0.2973(3) 0.2795(3) 0.0193(11) Uani 1 1 d .
H7 H 0.5361 0.3165 0.3262 0.023 Uiso 1 1 calc R
C8 C 0.4844(4) 0.3311(3) 0.1950(4) 0.0235(12) Uani 1 1 d .
H8A H 0.4978 0.3817 0.1974 0.028 Uiso 1 1 calc R
H8B H 0.5044 0.3122 0.1466 0.028 Uiso 1 1 calc R
C9 C 0.3602(5) 0.3169(3) 0.1811(4) 0.0259(13) Uani 1 1 d .
H9A H 0.3131 0.3374 0.1260 0.031 Uiso 1 1 calc R
H9B H 0.3389 0.3395 0.2269 0.031 Uiso 1 1 calc R
C10 C 0.3356(5) 0.2398(3) 0.1806(4) 0.0303(14) Uani 1 1 d .
H10A H 0.3477 0.2180 0.1306 0.036 Uiso 1 1 calc R
H10B H 0.2554 0.2327 0.1759 0.036 Uiso 1 1 calc R
C11 C 0.4128(5) 0.2058(3) 0.2620(4) 0.0260(13) Uani 1 1 d .
H11A H 0.3942 0.2240 0.3114 0.031 Uiso 1 1 calc R
H11B H 0.3990 0.1553 0.2588 0.031 Uiso 1 1 calc R
C12 C 0.5375(5) 0.2195(3) 0.2756(4) 0.0215(12) Uani 1 1 d .
H12A H 0.5577 0.1988 0.2283 0.026 Uiso 1 1 calc R
H12B H 0.5851 0.1975 0.3295 0.026 Uiso 1 1 calc R
C13 C 0.7173(5) 0.4093(3) 0.2882(4) 0.0217(12) Uani 1 1 d .
H13 H 0.6747 0.4161 0.2261 0.026 Uiso 1 1 calc R
C14 C 0.8369(5) 0.4373(3) 0.3038(4) 0.0284(13) Uani 1 1 d .
H14A H 0.8726 0.4113 0.2683 0.034 Uiso 1 1 calc R
H14B H 0.8835 0.4303 0.3644 0.034 Uiso 1 1 calc R
C15 C 0.8337(5) 0.5144(3) 0.2821(4) 0.0308(14) Uani 1 1 d .
H15A H 0.9121 0.5318 0.2950 0.037 Uiso 1 1 calc R
H15B H 0.7928 0.5210 0.2204 0.037 Uiso 1 1 calc R
C16 C 0.7746(5) 0.5553(3) 0.3331(4) 0.0334(15) Uani 1 1 d .
H16A H 0.7726 0.6050 0.3178 0.040 Uiso 1 1 calc R
H16B H 0.8176 0.5507 0.3948 0.040 Uiso 1 1 calc R
C17 C 0.6542(5) 0.5287(3) 0.3144(4) 0.0296(13) Uani 1 1 d .
H17A H 0.6168 0.5553 0.3484 0.036 Uiso 1 1 calc R
H17B H 0.6102 0.5357 0.2533 0.036 Uiso 1 1 calc R
C18 C 0.6552(5) 0.4524(3) 0.3362(4) 0.0241(12) Uani 1 1 d .
H18A H 0.5761 0.4356 0.3212 0.029 Uiso 1 1 calc R
H18B H 0.6929 0.4461 0.3984 0.029 Uiso 1 1 calc R
C19 C 0.9058(5) 0.1056(3) 0.3781(3) 0.0193(11) Uani 1 1 d .
H19 H 0.9584 0.0993 0.4380 0.023 Uiso 1 1 calc R
C20 C 0.7904(5) 0.0768(3) 0.3747(4) 0.0249(12) Uani 1 1 d .
H20A H 0.7628 0.1028 0.4151 0.030 Uiso 1 1 calc R
H20B H 0.7351 0.0835 0.3166 0.030 Uiso 1 1 calc R
C21 C 0.7976(5) 0.0000(3) 0.3973(4) 0.0292(13) Uani 1 1 d .
H21A H 0.8453 -0.0060 0.4578 0.035 Uiso 1 1 calc R
H21B H 0.7207 -0.0175 0.3904 0.035 Uiso 1 1 calc R
C22 C 0.8477(5) -0.0422(3) 0.3411(4) 0.0316(14) Uani 1 1 d .
H22A H 0.8567 -0.0909 0.3607 0.038 Uiso 1 1 calc R
H22B H 0.7945 -0.0414 0.2816 0.038 Uiso 1 1 calc R
C23 C 0.9617(5) -0.0141(3) 0.3433(4) 0.0303(14) Uani 1 1 d .
H23A H 0.9882 -0.0402 0.3024 0.036 Uiso 1 1 calc R
H23B H 1.0178 -0.0208 0.4011 0.036 Uiso 1 1 calc R
C24 C 0.9547(5) 0.0632(3) 0.3207(4) 0.0257(13) Uani 1 1 d .
H24A H 1.0314 0.0806 0.3268 0.031 Uiso 1 1 calc R
H24B H 0.9061 0.0693 0.2604 0.031 Uiso 1 1 calc R
C25 C 1.0436(5) 0.2227(3) 0.3572(4) 0.0208(12) Uani 1 1 d .
H25 H 1.0578 0.1968 0.3097 0.025 Uiso 1 1 calc R
C26 C 1.0508(5) 0.3002(3) 0.3398(4) 0.0259(13) Uani 1 1 d .
H26A H 0.9922 0.3121 0.2847 0.031 Uiso 1 1 calc R
H26B H 1.0347 0.3271 0.3851 0.031 Uiso 1 1 calc R
C27 C 1.1668(5) 0.3204(3) 0.3370(4) 0.0293(13) Uani 1 1 d .
H27A H 1.1794 0.2976 0.2877 0.035 Uiso 1 1 calc R
H27B H 1.1693 0.3711 0.3291 0.035 Uiso 1 1 calc R
C28 C 1.2603(5) 0.2997(3) 0.4180(4) 0.0323(15) Uani 1 1 d .
H28A H 1.3348 0.3103 0.4125 0.039 Uiso 1 1 calc R
H28B H 1.2533 0.3269 0.4665 0.039 Uiso 1 1 calc R
C29 C 1.2540(5) 0.2236(3) 0.4359(4) 0.0305(14) Uani 1 1 d .
H29A H 1.3135 0.2120 0.4907 0.037 Uiso 1 1 calc R
H29B H 1.2692 0.1965 0.3903 0.037 Uiso 1 1 calc R
C30 C 1.1379(5) 0.2031(3) 0.4403(4) 0.0269(13) Uani 1 1 d .
H30A H 1.1252 0.2270 0.4889 0.032 Uiso 1 1 calc R
H30B H 1.1361 0.1526 0.4497 0.032 Uiso 1 1 calc R
C31 C 0.7560(4) 0.3375(3) 0.5041(3) 0.0182(11) Uani 1 1 d .
C32 C 0.8177(5) 0.3977(3) 0.5410(3) 0.0219(12) Uani 1 1 d .
C33 C 0.7692(5) 0.4473(3) 0.5777(3) 0.0230(12) Uani 1 1 d .
H33 H 0.8115 0.4879 0.6004 0.028 Uiso 1 1 calc R
C34 C 0.6613(5) 0.4404(3) 0.5829(4) 0.0259(13) Uani 1 1 d .
C35 C 0.6057(5) 0.3782(3) 0.5548(3) 0.0239(12) Uani 1 1 d .
H35 H 0.5341 0.3702 0.5612 0.029 Uiso 1 1 calc R
C36 C 0.6532(5) 0.3265(3) 0.5168(3) 0.0183(11) Uani 1 1 d .
C37 C 0.5891(5) 0.2591(3) 0.4934(4) 0.0243(12) Uani 1 1 d .
H37A H 0.5487 0.2579 0.4318 0.036 Uiso 1 1 calc R
H37B H 0.5344 0.2554 0.5237 0.036 Uiso 1 1 calc R
H37C H 0.6426 0.2203 0.5096 0.036 Uiso 1 1 calc R
C38 C 0.6063(6) 0.4972(4) 0.6195(4) 0.0367(16) Uani 1 1 d .
H38A H 0.5276 0.5037 0.5822 0.055 Uiso 1 1 calc R
H38B H 0.6484 0.5405 0.6231 0.055 Uiso 1 1 calc R
H38C H 0.6077 0.4837 0.6766 0.055 Uiso 1 1 calc R
C39 C 0.9388(5) 0.4085(3) 0.5422(4) 0.0315(14) Uani 1 1 d .
H39A H 0.9551 0.4582 0.5434 0.047 Uiso 1 1 calc R
H39B H 0.9474 0.3879 0.4908 0.047 Uiso 1 1 calc R
H39C H 0.9918 0.3863 0.5929 0.047 Uiso 1 1 calc R
Cl40 Cl 0.7099(3) 0.07622(19) 0.5626(2) 0.0416(8) Uani 0.50 1 d P
C41 C 0.4964(11) 0.0710(6) 0.4880(6) 0.081(3) Uani 1 1 d .
H41 H 0.4957 0.1196 0.4797 0.097 Uiso 1 1 calc R
C42 C 0.6022(11) -0.0348(6) 0.5381(6) 0.080(3) Uani 1 1 d .
H42 H 0.6724 -0.0581 0.5635 0.097 Uiso 1 1 calc R
C43 C 0.5998(10) 0.0363(6) 0.5275(6) 0.076(3) Uani 1 1 d .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C31 Pt1 P3 93.07(15) .
C31 Pt1 P4 177.67(16) .
P3 Pt1 P4 86.86(5) .
C31 Pt1 I2 88.31(14) .
P3 Pt1 I2 176.88(4) .
P4 Pt1 I2 91.88(4) .
C13 P3 C7 103.1(3) .
C13 P3 C6 103.0(2) .
C7 P3 C6 104.8(3) .
C13 P3 Pt1 120.76(19) .
C7 P3 Pt1 114.12(18) .
C6 P3 Pt1 109.43(19) .
C5 P4 C19 104.2(3) .
C5 P4 C25 103.9(3) .
C19 P4 C25 104.8(2) .
C5 P4 Pt1 108.26(18) .
C19 P4 Pt1 118.04(17) .
C25 P4 Pt1 116.16(19) .
C6 C5 P4 111.9(4) .
C6 C5 H5A 109.2 .
P4 C5 H5A 109.2 .
C6 C5 H5B 109.2 .
P4 C5 H5B 109.2 .
H5A C5 H5B 107.9 .
C5 C6 P3 113.8(4) .
C5 C6 H6A 108.8 .
P3 C6 H6A 108.8 .
C5 C6 H6B 108.8 .
P3 C6 H6B 108.8 .
H6A C6 H6B 107.7 .
C12 C7 C8 109.0(4) .
C12 C7 P3 111.5(4) .
C8 C7 P3 115.0(4) .
C12 C7 H7 107.0 .
C8 C7 H7 107.0 .
P3 C7 H7 107.0 .
C9 C8 C7 110.5(5) .
C9 C8 H8A 109.6 .
C7 C8 H8A 109.6 .
C9 C8 H8B 109.6 .
C7 C8 H8B 109.6 .
H8A C8 H8B 108.1 .
C8 C9 C10 111.9(5) .
C8 C9 H9A 109.2 .
C10 C9 H9A 109.2 .
C8 C9 H9B 109.2 .
C10 C9 H9B 109.2 .
H9A C9 H9B 107.9 .
C9 C10 C11 110.6(5) .
C9 C10 H10A 109.5 .
C11 C10 H10A 109.5 .
C9 C10 H10B 109.5 .
C11 C10 H10B 109.5 .
H10A C10 H10B 108.1 .
C12 C11 C10 111.7(5) .
C12 C11 H11A 109.3 .
C10 C11 H11A 109.3 .
C12 C11 H11B 109.3 .
C10 C11 H11B 109.3 .
H11A C11 H11B 107.9 .
C11 C12 C7 110.3(5) .
C11 C12 H12A 109.6 .
C7 C12 H12A 109.6 .
C11 C12 H12B 109.6 .
C7 C12 H12B 109.6 .
H12A C12 H12B 108.1 .
C14 C13 C18 111.0(5) .
C14 C13 P3 113.3(4) .
C18 C13 P3 113.1(4) .
C14 C13 H13 106.3 .
C18 C13 H13 106.3 .
P3 C13 H13 106.3 .
C13 C14 C15 110.9(5) .
C13 C14 H14A 109.4 .
C15 C14 H14A 109.4 .
C13 C14 H14B 109.4 .
C15 C14 H14B 109.4 .
H14A C14 H14B 108.0 .
C16 C15 C14 110.7(5) .
C16 C15 H15A 109.5 .
C14 C15 H15A 109.5 .
C16 C15 H15B 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 108.1 .
C15 C16 C17 110.1(5) .
C15 C16 H16A 109.6 .
C17 C16 H16A 109.6 .
C15 C16 H16B 109.6 .
C17 C16 H16B 109.6 .
H16A C16 H16B 108.1 .
C18 C17 C16 110.5(5) .
C18 C17 H17A 109.5 .
C16 C17 H17A 109.5 .
C18 C17 H17B 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 108.1 .
C17 C18 C13 111.6(5) .
C17 C18 H18A 109.3 .
C13 C18 H18A 109.3 .
C17 C18 H18B 109.3 .
C13 C18 H18B 109.3 .
H18A C18 H18B 108.0 .
C20 C19 C24 110.6(5) .
C20 C19 P4 111.6(4) .
C24 C19 P4 113.6(4) .
C20 C19 H19 106.9 .
C24 C19 H19 106.9 .
P4 C19 H19 106.9 .
C21 C20 C19 111.6(5) .
C21 C20 H20A 109.3 .
C19 C20 H20A 109.3 .
C21 C20 H20B 109.3 .
C19 C20 H20B 109.3 .
H20A C20 H20B 108.0 .
C22 C21 C20 111.7(5) .
C22 C21 H21A 109.3 .
C20 C21 H21A 109.3 .
C22 C21 H21B 109.3 .
C20 C21 H21B 109.3 .
H21A C21 H21B 107.9 .
C23 C22 C21 111.8(5) .
C23 C22 H22A 109.3 .
C21 C22 H22A 109.3 .
C23 C22 H22B 109.3 .
C21 C22 H22B 109.3 .
H22A C22 H22B 107.9 .
C22 C23 C24 111.5(5) .
C22 C23 H23A 109.3 .
C24 C23 H23A 109.3 .
C22 C23 H23B 109.3 .
C24 C23 H23B 109.3 .
H23A C23 H23B 108.0 .
C19 C24 C23 111.6(5) .
C19 C24 H24A 109.3 .
C23 C24 H24A 109.3 .
C19 C24 H24B 109.3 .
C23 C24 H24B 109.3 .
H24A C24 H24B 108.0 .
C26 C25 C30 109.6(5) .
C26 C25 P4 110.7(4) .
C30 C25 P4 113.7(4) .
C26 C25 H25 107.5 .
C30 C25 H25 107.5 .
P4 C25 H25 107.5 .
C27 C26 C25 111.9(5) .
C27 C26 H26A 109.2 .
C25 C26 H26A 109.2 .
C27 C26 H26B 109.2 .
C25 C26 H26B 109.2 .
H26A C26 H26B 107.9 .
C28 C27 C26 111.5(5) .
C28 C27 H27A 109.3 .
C26 C27 H27A 109.3 .
C28 C27 H27B 109.3 .
C26 C27 H27B 109.3 .
H27A C27 H27B 108.0 .
C29 C28 C27 111.0(5) .
C29 C28 H28A 109.4 .
C27 C28 H28A 109.4 .
C29 C28 H28B 109.4 .
C27 C28 H28B 109.4 .
H28A C28 H28B 108.0 .
C28 C29 C30 112.0(5) .
C28 C29 H29A 109.2 .
C30 C29 H29A 109.2 .
C28 C29 H29B 109.2 .
C30 C29 H29B 109.2 .
H29A C29 H29B 107.9 .
C29 C30 C25 110.4(5) .
C29 C30 H30A 109.6 .
C25 C30 H30A 109.6 .
C29 C30 H30B 109.6 .
C25 C30 H30B 109.6 .
H30A C30 H30B 108.1 .
C36 C31 C32 117.2(5) .
C36 C31 Pt1 123.1(4) .
C32 C31 Pt1 119.6(4) .
C33 C32 C31 120.3(5) .
C33 C32 C39 118.9(5) .
C31 C32 C39 120.8(5) .
C32 C33 C34 122.8(5) .
C32 C33 H33 118.6 .
C34 C33 H33 118.6 .
C33 C34 C35 116.8(5) .
C33 C34 C38 122.3(6) .
C35 C34 C38 120.9(6) .
C34 C35 C36 121.5(5) .
C34 C35 H35 119.2 .
C36 C35 H35 119.2 .
C31 C36 C35 120.6(5) .
C31 C36 C37 122.2(5) .
C35 C36 C37 117.2(5) .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C34 C38 H38A 109.5 .
C34 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C34 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C32 C39 H39A 109.5 .
C32 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C32 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C42 C41 C43 119.9(11) 3_656
C42 C41 H41 120.0 3_656
C43 C41 H41 120.0 .
C41 C42 C43 119.4(11) 3_656
C41 C42 H42 120.3 3_656
C43 C42 H42 120.3 .
C42 C43 C41 120.6(11) .
C42 C43 Cl40 118.6(10) .
C41 C43 Cl40 120.8(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C31 2.093(5) .
Pt1 P3 2.2455(14) .
Pt1 P4 2.3088(14) .
Pt1 I2 2.6570(4) .
P3 C13 1.839(6) .
P3 C7 1.851(6) .
P3 C6 1.851(5) .
P4 C5 1.836(6) .
P4 C19 1.845(5) .
P4 C25 1.860(6) .
C5 C6 1.530(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.529(8) .
C7 C8 1.552(7) .
C7 H7 1.0000 .
C8 C9 1.518(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.520(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.522(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.523(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.529(8) .
C13 C18 1.533(8) .
C13 H13 1.0000 .
C14 C15 1.530(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.521(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.523(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.518(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.531(8) .
C19 C24 1.534(7) .
C19 H19 1.0000 .
C20 C21 1.526(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.526(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.516(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.535(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.534(8) .
C25 C30 1.534(8) .
C25 H25 1.0000 .
C26 C27 1.520(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.512(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.508(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.532(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.389(7) .
C31 C32 1.417(8) .
C32 C33 1.383(8) .
C32 C39 1.524(8) .
C33 C34 1.387(8) .
C33 H33 0.9500 .
C34 C35 1.389(9) .
C34 C38 1.526(8) .
C35 C36 1.416(8) .
C35 H35 0.9500 .
C36 C37 1.509(8) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
Cl40 C43 1.515(12) .
C41 C42 1.356(15) 3_656
C41 C43 1.408(14) .
C41 H41 0.9500 .
C42 C41 1.356(15) 3_656
C42 C43 1.383(15) .
C42 H42 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139121396
