#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/67/2206740.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206740
loop_
_publ_author_name
'Howie, R. Alan'
'Wardell, James L.'
_publ_section_title
;trans-Chloro[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]bis(tricyclohexylphosphine)platinum(II)--trans-chloro[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2yl]bis(tricyclohexylphosphine)platinum(II)
 (1/1) at 120 K
;
_journal_coeditor_code           LH6477
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1701
_journal_page_last               m1704
_journal_paper_doi               10.1107/S1600536805024220
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt Cl (C4 H F6) (C18 H33 P)2]'
_chemical_formula_moiety         'C40 H67 Cl F6 P2 Pt'
_chemical_formula_sum            'C40 H67 Cl F6 P2 Pt'
_chemical_formula_weight         954.42
_chemical_name_systematic
;
trans-Chloro[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-
yl]bis(tricyclohexylphosphine)platinum(II)--trans-
chloro[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-
yl]bis(tricyclohexylphosphine)platinum(II) (1/1)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2621(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3933(2)
_cell_length_b                   17.5714(3)
_cell_length_c                   17.5270(3)
_cell_measurement_reflns_used    44847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4158.45(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53705
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0283P)²+5.1608P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                7588
_reflns_number_total             9510
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206740
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt1 0.780491(9) 0.493925(7) 0.754821(8) 0.03134(5) Uani d . 1 A . Pt
Cl1 0.88937(7) 0.40064(5) 0.73595(7) 0.0517(3) Uani d . 1 . . Cl
P1 0.87733(7) 0.58309(5) 0.71673(6) 0.0337(2) Uani d . 1 . . P
C1 0.8549(2) 0.5784(2) 0.6061(2) 0.0387(8) Uani d D 1 . . C
H1 0.8934 0.6211 0.5938 0.046 Uiso calc R 1 . . H
C2 0.8881(3) 0.5060(2) 0.5748(2) 0.0429(9) Uani d D 1 . . C
H2A 0.8498 0.4621 0.5835 0.051 Uiso calc R 1 . . H
H2B 0.9590 0.4966 0.6056 0.051 Uiso calc R 1 . . H
C3 0.8722(3) 0.5134(2) 0.4840(2) 0.0478(10) Uani d D 1 . . C
H3A 0.9145 0.5549 0.4760 0.057 Uiso calc R 1 . . H
H3B 0.8923 0.4655 0.4643 0.057 Uiso calc R 1 . . H
C4 0.7647(3) 0.5303(3) 0.4349(3) 0.0603(12) Uani d D 1 . . C
H4A 0.7574 0.5379 0.3771 0.072 Uiso calc R 1 . . H
H4B 0.7232 0.4864 0.4380 0.072 Uiso calc R 1 . . H
C5 0.7293(3) 0.6009(3) 0.4663(2) 0.0596(12) Uani d D 1 . . C
H5A 0.6579 0.6086 0.4357 0.072 Uiso calc R 1 . . H
H5B 0.7656 0.6458 0.4571 0.072 Uiso calc R 1 . . H
C6 0.7457(3) 0.5940(2) 0.5570(2) 0.0473(10) Uani d D 1 . . C
H6A 0.7045 0.5520 0.5657 0.057 Uiso calc R 1 . . H
H6B 0.7248 0.6417 0.5764 0.057 Uiso calc R 1 . . H
C7 1.0111(3) 0.5638(2) 0.7655(2) 0.0413(9) Uani d . 1 . . C
H7 1.0222 0.5134 0.7434 0.050 Uiso calc R 1 . . H
C8 1.0804(3) 0.6190(2) 0.7443(3) 0.0504(10) Uani d . 1 . . C
H8A 1.0741 0.6702 0.7657 0.061 Uiso calc R 1 . . H
H8B 1.0610 0.6228 0.6845 0.061 Uiso calc R 1 . . H
C9 1.1882(3) 0.5925(3) 0.7805(3) 0.0641(13) Uani d . 1 . . C
H9A 1.1961 0.5437 0.7552 0.077 Uiso calc R 1 . . H
H9B 1.2319 0.6306 0.7685 0.077 Uiso calc R 1 . . H
C10 1.2183(3) 0.5823(3) 0.8716(3) 0.0704(15) Uani d . 1 . . C
H10A 1.2869 0.5626 0.8933 0.085 Uiso calc R 1 . . H
H10B 1.2169 0.6322 0.8972 0.085 Uiso calc R 1 . . H
C11 1.1503(3) 0.5279(3) 0.8932(3) 0.0628(13) Uani d . 1 . . C
H11A 1.1702 0.5248 0.9532 0.075 Uiso calc R 1 . . H
H11B 1.1574 0.4766 0.8727 0.075 Uiso calc R 1 . . H
C12 1.0422(3) 0.5523(2) 0.8578(2) 0.0471(9) Uani d . 1 . . C
H12A 1.0329 0.6004 0.8837 0.057 Uiso calc R 1 . . H
H12B 0.9998 0.5129 0.8695 0.057 Uiso calc R 1 . . H
C13 0.8532(3) 0.68499(19) 0.7312(2) 0.0384(8) Uani d . 1 . . C
H13 0.7797 0.6890 0.7166 0.046 Uiso calc R 1 . . H
C14 0.8966(3) 0.7102(2) 0.8199(3) 0.0458(10) Uani d . 1 . . C
H14A 0.9695 0.7143 0.8363 0.055 Uiso calc R 1 . . H
H14B 0.8814 0.6717 0.8551 0.055 Uiso calc R 1 . . H
C15 0.8535(3) 0.7872(2) 0.8314(3) 0.0522(11) Uani d . 1 . . C
H15A 0.7813 0.7821 0.8188 0.063 Uiso calc R 1 . . H
H15B 0.8837 0.8034 0.8888 0.063 Uiso calc R 1 . . H
C16 0.8730(3) 0.8466(2) 0.7768(4) 0.0729(16) Uani d . 1 . . C
H16A 0.8381 0.8941 0.7810 0.087 Uiso calc R 1 . . H
H16B 0.9448 0.8578 0.7957 0.087 Uiso calc R 1 . . H
C17 0.8395(4) 0.8219(2) 0.6896(4) 0.0763(16) Uani d . 1 . . C
H17A 0.8604 0.8605 0.6577 0.092 Uiso calc R 1 . . H
H17B 0.7662 0.8197 0.6681 0.092 Uiso calc R 1 . . H
C18 0.8804(3) 0.7446(2) 0.6775(3) 0.0558(11) Uani d . 1 . . C
H18A 0.9533 0.7475 0.6927 0.067 Uiso calc R 1 . . H
H18B 0.8520 0.7294 0.6196 0.067 Uiso calc R 1 . . H
P2 0.68959(6) 0.38828(5) 0.77267(5) 0.02974(19) Uani d . 1 . . P
C19A 0.6372(3) 0.3377(2) 0.6741(2) 0.0401(8) Uani d PD 0.50 A 1 C
H19A 0.5925 0.2980 0.6832 0.048 Uiso calc PR 0.50 A 1 H
C20A 0.5691(10) 0.3909(7) 0.6098(7) 0.048(3) Uani d PD 0.50 A 1 C
H20A 0.5223 0.4155 0.6324 0.057 Uiso calc PR 0.50 A 1 H
H20B 0.6096 0.4315 0.5977 0.057 Uiso calc PR 0.50 A 1 H
C21A 0.5101(6) 0.3507(5) 0.5308(5) 0.0484(19) Uani d PD 0.50 A 1 C
H21A 0.4612 0.3159 0.5405 0.058 Uiso calc PR 0.50 A 1 H
H21B 0.4735 0.3888 0.4898 0.058 Uiso calc PR 0.50 A 1 H
C22A 0.5778(8) 0.3061(6) 0.4990(5) 0.057(3) Uani d PD 0.50 A 1 C
H22A 0.6206 0.3417 0.4823 0.068 Uiso calc PR 0.50 A 1 H
H22B 0.5379 0.2769 0.4504 0.068 Uiso calc PR 0.50 A 1 H
C23A 0.6416(6) 0.2522(5) 0.5623(4) 0.054(2) Uani d PD 0.50 A 1 C
H23A 0.6866 0.2246 0.5402 0.065 Uiso calc PR 0.50 A 1 H
H23B 0.5991 0.2143 0.5761 0.065 Uiso calc PR 0.50 A 1 H
C24A 0.7039(5) 0.2961(4) 0.6408(4) 0.0453(19) Uani d PD 0.50 A 1 C
H24A 0.7449 0.2598 0.6818 0.054 Uiso calc PR 0.50 A 1 H
H24B 0.7488 0.3325 0.6277 0.054 Uiso calc PR 0.50 A 1 H
C19B 0.6372(3) 0.3377(2) 0.6741(2) 0.0401(8) Uani d PD 0.50 A 2 C
H19B 0.6989 0.3168 0.6680 0.048 Uiso calc PR 0.50 A 2 H
C20B 0.5776(8) 0.2670(5) 0.6658(5) 0.071(3) Uani d PD 0.50 A 2 C
H20C 0.5161 0.2796 0.6763 0.085 Uiso calc PR 0.50 A 2 H
H20D 0.6156 0.2306 0.7083 0.085 Uiso calc PR 0.50 A 2 H
C21B 0.5498(9) 0.2282(5) 0.5847(5) 0.078(3) Uani d PD 0.50 A 2 C
H21C 0.6075 0.1987 0.5827 0.094 Uiso calc PR 0.50 A 2 H
H21D 0.4957 0.1917 0.5799 0.094 Uiso calc PR 0.50 A 2 H
C22B 0.5173(8) 0.2807(5) 0.5139(5) 0.070(3) Uani d PD 0.50 A 2 C
H22C 0.4510 0.3011 0.5078 0.084 Uiso calc PR 0.50 A 2 H
H22D 0.5115 0.2519 0.4639 0.084 Uiso calc PR 0.50 A 2 H
C23B 0.5886(8) 0.3467(6) 0.5228(5) 0.065(3) Uani d PD 0.50 A 2 C
H23C 0.5618 0.3819 0.4762 0.078 Uiso calc PR 0.50 A 2 H
H23D 0.6531 0.3272 0.5226 0.078 Uiso calc PR 0.50 A 2 H
C24B 0.6040(13) 0.3903(7) 0.6040(6) 0.086(7) Uani d PD 0.50 A 2 C
H24C 0.6541 0.4308 0.6110 0.104 Uiso calc PR 0.50 A 2 H
H24D 0.5410 0.4147 0.6015 0.104 Uiso calc PR 0.50 A 2 H
C25 0.7717(2) 0.31674(19) 0.8418(2) 0.0331(7) Uani d . 1 A . C
H25 0.8092 0.2929 0.8094 0.040 Uiso calc R 1 . . H
C26 0.8509(3) 0.3522(2) 0.9158(2) 0.0456(9) Uani d . 1 . . C
H26A 0.8842 0.3944 0.8980 0.055 Uiso calc R 1 A . H
H26B 0.8194 0.3734 0.9532 0.055 Uiso calc R 1 . . H
C27 0.9271(3) 0.2923(3) 0.9601(2) 0.0572(12) Uani d . 1 A . C
H27A 0.9608 0.2730 0.9234 0.069 Uiso calc R 1 . . H
H27B 0.9778 0.3157 1.0079 0.069 Uiso calc R 1 . . H
C28 0.8783(4) 0.2267(3) 0.9877(3) 0.0710(15) Uani d . 1 . . C
H28A 0.8500 0.2451 1.0284 0.085 Uiso calc R 1 A . H
H28B 0.9286 0.1875 1.0139 0.085 Uiso calc R 1 . . H
C29 0.7965(3) 0.1914(2) 0.9163(3) 0.0649(13) Uani d . 1 A . C
H29A 0.7623 0.1518 0.9368 0.078 Uiso calc R 1 . . H
H29B 0.8263 0.1665 0.8796 0.078 Uiso calc R 1 . . H
C30 0.7210(3) 0.2505(2) 0.8683(3) 0.0508(10) Uani d . 1 . . C
H30A 0.6841 0.2701 0.9025 0.061 Uiso calc R 1 A . H
H30B 0.6728 0.2262 0.8197 0.061 Uiso calc R 1 . . H
C31A 0.5831(3) 0.4050(3) 0.8060(2) 0.0489(10) Uani d PD 0.50 A 1 C
H31A 0.5565 0.4542 0.7782 0.059 Uiso calc PR 0.50 A 1 H
C32A 0.6122(3) 0.4270(2) 0.8949(2) 0.0443(9) Uani d PD 0.50 A 1 C
H32A 0.6700 0.4617 0.9096 0.053 Uiso calc PR 0.50 A 1 H
H32B 0.6319 0.3808 0.9290 0.053 Uiso calc PR 0.50 A 1 H
C33A 0.5262(6) 0.4666(5) 0.9123(6) 0.042(2) Uani d PD 0.50 A 1 C
H33A 0.5458 0.4806 0.9705 0.051 Uiso calc PR 0.50 A 1 H
H33B 0.5055 0.5132 0.8790 0.051 Uiso calc PR 0.50 A 1 H
C34A 0.4422(8) 0.4077(7) 0.8894(6) 0.053(3) Uani d PD 0.50 A 1 C
H34A 0.3874 0.4249 0.9072 0.064 Uiso calc PR 0.50 A 1 H
H34B 0.4666 0.3580 0.9152 0.064 Uiso calc PR 0.50 A 1 H
C35A 0.4062(3) 0.4009(3) 0.7938(3) 0.0759(16) Uani d PD 0.50 A 1 C
H35A 0.3966 0.4518 0.7680 0.091 Uiso calc PR 0.50 A 1 H
H35B 0.3434 0.3720 0.7726 0.091 Uiso calc PR 0.50 A 1 H
C36A 0.4950(4) 0.3559(3) 0.7779(4) 0.0249(13) Uani d PD 0.50 A 1 C
H36A 0.5081 0.3072 0.8083 0.030 Uiso calc PR 0.50 A 1 H
H36B 0.4774 0.3445 0.7193 0.030 Uiso calc PR 0.50 A 1 H
C31B 0.5831(3) 0.4050(3) 0.8060(2) 0.0489(10) Uani d PD 0.50 A 2 C
H31B 0.5666 0.3505 0.8117 0.059 Uiso calc PR 0.50 A 2 H
C32B 0.6122(3) 0.4270(2) 0.8949(2) 0.0443(9) Uani d PD 0.50 A 2 C
H32C 0.6368 0.4801 0.9016 0.053 Uiso calc PR 0.50 A 2 H
H32D 0.6673 0.3939 0.9274 0.053 Uiso calc PR 0.50 A 2 H
C33B 0.5268(7) 0.4206(8) 0.9287(6) 0.071(3) Uani d PD 0.50 A 2 C
H33C 0.5225 0.3670 0.9445 0.085 Uiso calc PR 0.50 A 2 H
H33D 0.5442 0.4517 0.9789 0.085 Uiso calc PR 0.50 A 2 H
C34B 0.4285(8) 0.4442(9) 0.8746(7) 0.072(5) Uani d PD 0.50 A 2 C
H34C 0.4274 0.4998 0.8649 0.087 Uiso calc PR 0.50 A 2 H
H34D 0.3781 0.4320 0.8993 0.087 Uiso calc PR 0.50 A 2 H
C35B 0.4062(3) 0.4009(3) 0.7938(3) 0.0759(16) Uani d PD 0.50 A 2 C
H35C 0.3387 0.4130 0.7562 0.091 Uiso calc PR 0.50 A 2 H
H35D 0.4108 0.3453 0.8036 0.091 Uiso calc PR 0.50 A 2 H
C36B 0.4887(6) 0.4284(8) 0.7554(5) 0.090(4) Uani d PD 0.50 A 2 C
H36C 0.4736 0.4060 0.7006 0.108 Uiso calc PR 0.50 A 2 H
H36D 0.4871 0.4845 0.7500 0.108 Uiso calc PR 0.50 A 2 H
C37 0.6927(3) 0.5734(2) 0.7802(2) 0.0408(9) Uani d . 1 . . C
C39 0.6011(3) 0.6009(2) 0.7148(3) 0.0541(11) Uani d D 1 A . C
F1 0.6128(2) 0.67065(17) 0.6855(2) 0.0983(11) Uani d D 1 . . F
F2 0.57053(19) 0.55666(17) 0.64982(17) 0.0774(8) Uani d D 1 . . F
F3 0.5209(2) 0.61073(19) 0.7352(2) 0.1052(12) Uani d D 1 . . F
C38A 0.7296(9) 0.5939(6) 0.8625(8) 0.040(2) Uani d P 0.50 A 1 C
H38A 0.7878 0.5693 0.8969 0.048 Uiso calc PR 0.50 A 1 H
C40A 0.6824(8) 0.6523(5) 0.8991(6) 0.072(3) Uani d PD 0.50 A 1 C
F4A 0.7516(8) 0.6848(6) 0.9645(7) 0.117(4) Uani d PD 0.50 A 1 F
F5A 0.6174(7) 0.6236(3) 0.9322(5) 0.132(4) Uani d PD 0.50 A 1 F
F6A 0.6384(4) 0.7102(3) 0.8556(4) 0.0712(15) Uani d PD 0.50 A 1 F
C38B 0.6898(9) 0.6144(8) 0.8429(8) 0.050(3) Uani d P 0.50 A 2 C
H38B 0.6367 0.6495 0.8331 0.060 Uiso calc PR 0.50 A 2 H
C40B 0.7581(7) 0.6105(5) 0.9221(6) 0.058(2) Uani d PD 0.50 A 2 C
F4B 0.7977(6) 0.6787(4) 0.9529(5) 0.067(2) Uani d PD 0.50 A 2 F
F5B 0.8343(4) 0.5635(3) 0.9327(3) 0.0573(12) Uani d PD 0.50 A 2 F
F6B 0.7135(4) 0.5881(3) 0.9757(3) 0.0708(15) Uani d PD 0.50 A 2 F
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'
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'
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_publ_flag
C37 Pt1 P1 94.52(10) y
C37 Pt1 P2 95.55(10) y
P1 Pt1 P2 168.08(3) y
C37 Pt1 Cl1 175.69(11) y
P1 Pt1 Cl1 86.29(3) y
P2 Pt1 Cl1 84.14(3) y
C7 P1 C1 104.57(16) ?
C7 P1 C13 109.17(17) ?
C1 P1 C13 102.30(17) ?
C7 P1 Pt1 111.89(13) ?
C1 P1 Pt1 111.27(12) ?
C13 P1 Pt1 116.59(11) ?
C2 C1 C6 109.6(3) ?
C2 C1 P1 116.8(3) ?
C6 C1 P1 110.6(2) ?
C2 C1 H1 106.4 ?
C6 C1 H1 106.4 ?
P1 C1 H1 106.4 ?
C1 C2 C3 110.4(3) ?
C1 C2 H2A 109.6 ?
C3 C2 H2A 109.6 ?
C1 C2 H2B 109.6 ?
C3 C2 H2B 109.6 ?
H2A C2 H2B 108.1 ?
C4 C3 C2 111.2(3) ?
C4 C3 H3A 109.4 ?
C2 C3 H3A 109.4 ?
C4 C3 H3B 109.4 ?
C2 C3 H3B 109.4 ?
H3A C3 H3B 108.0 ?
C5 C4 C3 111.0(4) ?
C5 C4 H4A 109.4 ?
C3 C4 H4A 109.4 ?
C5 C4 H4B 109.4 ?
C3 C4 H4B 109.4 ?
H4A C4 H4B 108.0 ?
C4 C5 C6 111.3(4) ?
C4 C5 H5A 109.4 ?
C6 C5 H5A 109.4 ?
C4 C5 H5B 109.4 ?
C6 C5 H5B 109.4 ?
H5A C5 H5B 108.0 ?
C5 C6 C1 110.8(3) ?
C5 C6 H6A 109.5 ?
C1 C6 H6A 109.5 ?
C5 C6 H6B 109.5 ?
C1 C6 H6B 109.5 ?
H6A C6 H6B 108.1 ?
C8 C7 C12 111.3(3) ?
C8 C7 P1 115.8(3) ?
C12 C7 P1 112.8(3) ?
C8 C7 H7 105.3 ?
C12 C7 H7 105.3 ?
P1 C7 H7 105.3 ?
C7 C8 C9 111.1(4) ?
C7 C8 H8A 109.4 ?
C9 C8 H8A 109.4 ?
C7 C8 H8B 109.4 ?
C9 C8 H8B 109.4 ?
H8A C8 H8B 108.0 ?
C10 C9 C8 110.6(4) ?
C10 C9 H9A 109.5 ?
C8 C9 H9A 109.5 ?
C10 C9 H9B 109.5 ?
C8 C9 H9B 109.5 ?
H9A C9 H9B 108.1 ?
C11 C10 C9 111.6(4) ?
C11 C10 H10A 109.3 ?
C9 C10 H10A 109.3 ?
C11 C10 H10B 109.3 ?
C9 C10 H10B 109.3 ?
H10A C10 H10B 108.0 ?
C10 C11 C12 112.3(4) ?
C10 C11 H11A 109.1 ?
C12 C11 H11A 109.1 ?
C10 C11 H11B 109.1 ?
C12 C11 H11B 109.1 ?
H11A C11 H11B 107.9 ?
C11 C12 C7 110.5(3) ?
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 108.8(3) ?
C14 C13 P1 112.9(3) ?
C18 C13 P1 118.0(2) ?
C14 C13 H13 105.3 ?
C18 C13 H13 105.3 ?
P1 C13 H13 105.3 ?
C13 C14 C15 110.4(3) ?
C13 C14 H14A 109.6 ?
C15 C14 H14A 109.6 ?
C13 C14 H14B 109.6 ?
C15 C14 H14B 109.6 ?
H14A C14 H14B 108.1 ?
C16 C15 C14 110.9(3) ?
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 ?
C17 C16 C15 112.4(4) ?
C17 C16 H16A 109.1 ?
C15 C16 H16A 109.1 ?
C17 C16 H16B 109.1 ?
C15 C16 H16B 109.1 ?
H16A C16 H16B 107.8 ?
C16 C17 C18 113.4(4) ?
C16 C17 H17A 108.9 ?
C18 C17 H17A 108.9 ?
C16 C17 H17B 108.9 ?
C18 C17 H17B 108.9 ?
H17A C17 H17B 107.7 ?
C17 C18 C13 109.1(3) ?
C17 C18 H18A 109.9 ?
C13 C18 H18A 109.9 ?
C17 C18 H18B 109.9 ?
C13 C18 H18B 109.9 ?
H18A C18 H18B 108.3 ?
C31B P2 C19A 104.93(16) ?
C31A P2 C19A 104.93(16) ?
C31B P2 C19B 104.93(16) ?
C31A P2 C19B 104.93(16) ?
C31B P2 C25 108.22(18) ?
C31A P2 C25 108.22(18) ?
C19A P2 C25 104.16(16) ?
C19B P2 C25 104.16(16) ?
C31B P2 Pt1 118.53(15) ?
C31A P2 Pt1 118.53(15) ?
C19A P2 Pt1 108.61(12) ?
C19B P2 Pt1 108.61(12) ?
C25 P2 Pt1 111.27(11) ?
C24A C19A C20A 110.5(6) ?
C24A C19A P2 119.6(4) ?
C20A C19A P2 110.1(5) ?
C24A C19A H19A 105.1 ?
C20A C19A H19A 105.1 ?
P2 C19A H19A 105.1 ?
C21A C20A C19A 113.5(8) ?
C21A C20A H20A 108.9 ?
C19A C20A H20A 108.9 ?
C21A C20A H20B 108.9 ?
C19A C20A H20B 108.9 ?
H20A C20A H20B 107.7 ?
C22A C21A C20A 110.5(8) ?
C22A C21A H21A 109.5 ?
C20A C21A H21A 109.5 ?
C22A C21A H21B 109.5 ?
C20A C21A H21B 109.5 ?
H21A C21A H21B 108.1 ?
C21A C22A C23A 111.3(7) ?
C21A C22A H22A 109.4 ?
C23A C22A H22A 109.4 ?
C21A C22A H22B 109.4 ?
C23A C22A H22B 109.4 ?
H22A C22A H22B 108.0 ?
C22A C23A C24A 110.8(7) ?
C22A C23A H23A 109.5 ?
C24A C23A H23A 109.5 ?
C22A C23A H23B 109.5 ?
C24A C23A H23B 109.5 ?
H23A C23A H23B 108.1 ?
C19A C24A C23A 109.8(5) ?
C19A C24A H24A 109.7 ?
C23A C24A H24A 109.7 ?
C19A C24A H24B 109.7 ?
C23A C24A H24B 109.7 ?
H24A C24A H24B 108.2 ?
C24B C19B C20B 115.6(7) ?
C24B C19B P2 112.6(5) ?
C20B C19B P2 121.7(4) ?
C24B C19B H19B 100.7 ?
C20B C19B H19B 100.7 ?
P2 C19B H19B 100.7 ?
C19B C20B C21B 115.3(8) ?
C19B C20B H20C 108.4 ?
C21B C20B H20C 108.4 ?
C19B C20B H20D 108.4 ?
C21B C20B H20D 108.4 ?
H20C C20B H20D 107.5 ?
C22B C21B C20B 114.4(7) ?
C22B C21B H21C 108.7 ?
C20B C21B H21C 108.7 ?
C22B C21B H21D 108.7 ?
C20B C21B H21D 108.7 ?
H21C C21B H21D 107.6 ?
C21B C22B C23B 112.4(8) ?
C21B C22B H22C 109.1 ?
C23B C22B H22C 109.1 ?
C21B C22B H22D 109.1 ?
C23B C22B H22D 109.1 ?
H22C C22B H22D 107.8 ?
C22B C23B C24B 110.2(9) ?
C22B C23B H23C 109.6 ?
C24B C23B H23C 109.6 ?
C22B C23B H23D 109.6 ?
C24B C23B H23D 109.6 ?
H23C C23B H23D 108.1 ?
C19B C24B C23B 110.6(9) ?
C19B C24B H24C 109.5 ?
C23B C24B H24C 109.5 ?
C19B C24B H24D 109.5 ?
C23B C24B H24D 109.5 ?
H24C C24B H24D 108.1 ?
C30 C25 C26 110.2(3) ?
C30 C25 P2 116.7(2) ?
C26 C25 P2 113.3(2) ?
C30 C25 H25 105.1 ?
C26 C25 H25 105.1 ?
P2 C25 H25 105.1 ?
C27 C26 C25 110.1(3) ?
C27 C26 H26A 109.6 ?
C25 C26 H26A 109.6 ?
C27 C26 H26B 109.6 ?
C25 C26 H26B 109.6 ?
H26A C26 H26B 108.2 ?
C28 C27 C26 110.9(4) ?
C28 C27 H27A 109.5 ?
C26 C27 H27A 109.5 ?
C28 C27 H27B 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 108.0 ?
C27 C28 C29 111.1(4) ?
C27 C28 H28A 109.4 ?
C29 C28 H28A 109.4 ?
C27 C28 H28B 109.4 ?
C29 C28 H28B 109.4 ?
H28A C28 H28B 108.0 ?
C28 C29 C30 112.1(4) ?
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 111.1(3) ?
C29 C30 H30A 109.4 ?
C25 C30 H30A 109.4 ?
C29 C30 H30B 109.4 ?
C25 C30 H30B 109.4 ?
H30A C30 H30B 108.0 ?
C36A C31A C32A 113.1(4) ?
C36A C31A P2 121.0(3) ?
C32A C31A P2 113.7(2) ?
C36A C31A H31A 101.8 ?
C32A C31A H31A 101.8 ?
P2 C31A H31A 101.8 ?
C31A C32A C33A 111.3(4) ?
C31A C32A H32A 109.4 ?
C33A C32A H32A 109.4 ?
C31A C32A H32B 109.4 ?
C33A C32A H32B 109.4 ?
H32A C32A H32B 108.0 ?
C34A C33A C32A 105.0(7) ?
C34A C33A H33A 110.8 ?
C32A C33A H33A 110.8 ?
C34A C33A H33B 110.8 ?
C32A C33A H33B 110.8 ?
H33A C33A H33B 108.8 ?
C33A C34A C35A 105.5(7) ?
C33A C34A H34A 110.6 ?
C35A C34A H34A 110.6 ?
C33A C34A H34B 110.6 ?
C35A C34A H34B 110.6 ?
H34A C34A H34B 108.8 ?
C34A C35A C36A 103.5(5) ?
C34A C35A H35A 111.1 ?
C36A C35A H35A 111.1 ?
C34A C35A H35B 111.1 ?
C36A C35A H35B 111.1 ?
H35A C35A H35B 109.0 ?
C31A C36A C35A 107.3(4) ?
C31A C36A H36A 110.2 ?
C35A C36A H36A 110.2 ?
C31A C36A H36B 110.2 ?
C35A C36A H36B 110.2 ?
H36A C36A H36B 108.5 ?
C36B C31B C32B 116.0(5) ?
C36B C31B P2 125.2(4) ?
C32B C31B P2 113.7(2) ?
C36B C31B H31B 97.6 ?
C32B C31B H31B 97.6 ?
P2 C31B H31B 97.6 ?
C31B C32B C33B 113.8(5) ?
C31B C32B H32C 108.8 ?
C33B C32B H32C 108.8 ?
C31B C32B H32D 108.8 ?
C33B C32B H32D 108.8 ?
H32C C32B H32D 107.7 ?
C34B C33B C32B 116.7(9) ?
C34B C33B H33C 108.1 ?
C32B C33B H33C 108.1 ?
C34B C33B H33D 108.1 ?
C32B C33B H33D 108.1 ?
H33C C33B H33D 107.3 ?
C33B C34B C35B 107.7(8) ?
C33B C34B H34C 110.2 ?
C35B C34B H34C 110.2 ?
C33B C34B H34D 110.2 ?
C35B C34B H34D 110.2 ?
H34C C34B H34D 108.5 ?
C34B C35B C36B 106.5(7) ?
C34B C35B H35C 110.4 ?
C36B C35B H35C 110.4 ?
C34B C35B H35D 110.4 ?
C36B C35B H35D 110.4 ?
H35C C35B H35D 108.6 ?
C31B C36B C35B 109.7(7) ?
C31B C36B H36C 109.7 ?
C35B C36B H36C 109.7 ?
C31B C36B H36D 109.7 ?
C35B C36B H36D 109.7 ?
H36C C36B H36D 108.2 ?
C38B C37 C39 100.8(6) y
C38A C37 C39 128.7(5) y
C38B C37 Pt1 138.9(6) y
C38A C37 Pt1 111.0(5) y
C39 C37 Pt1 120.3(3) y
F2 C39 F3 104.3(4) ?
F2 C39 F1 104.6(4) ?
F3 C39 F1 102.5(3) ?
F2 C39 C37 114.3(3) ?
F3 C39 C37 116.9(4) ?
F1 C39 C37 112.8(3) ?
C37 C38A C40A 123.5(10) y
C37 C38A H38A 118.3 ?
C40A C38A H38A 118.3 ?
F6A C40A F5A 105.9(9) ?
F6A C40A F4A 103.5(8) ?
F5A C40A F4A 102.0(9) ?
F6A C40A C38A 119.3(9) ?
F5A C40A C38A 114.3(8) ?
F4A C40A C38A 110.0(10) ?
C37 C38B C40B 125.7(10) y
C37 C38B H38B 117.2 ?
C40B C38B H38B 117.2 ?
F5B C40B F4B 106.3(8) ?
F5B C40B F6B 106.5(7) ?
F4B C40B F6B 102.3(8) ?
F5B C40B C38B 115.5(9) ?
F4B C40B C38B 114.0(9) ?
F6B C40B C38B 111.1(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C37 2.033(4) y
Pt1 P1 2.3426(9) y
Pt1 P2 2.3535(9) y
Pt1 Cl1 2.3688(9) y
P1 C7 1.848(4) ?
P1 C1 1.854(4) ?
P1 C13 1.858(4) ?
C1 C2 1.525(5) ?
C1 C6 1.533(5) ?
C1 H1 1.0000 ?
C2 C3 1.534(5) ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C4 1.517(6) ?
C3 H3A 0.9900 ?
C3 H3B 0.9900 ?
C4 C5 1.515(6) ?
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C6 1.530(5) ?
C5 H5A 0.9900 ?
C5 H5B 0.9900 ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 C8 1.526(5) ?
C7 C12 1.536(5) ?
C7 H7 1.0000 ?
C8 C9 1.531(5) ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 C10 1.512(7) ?
C9 H9A 0.9900 ?
C9 H9B 0.9900 ?
C10 C11 1.507(7) ?
C10 H10A 0.9900 ?
C10 H10B 0.9900 ?
C11 C12 1.523(6) ?
C11 H11A 0.9900 ?
C11 H11B 0.9900 ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C13 C14 1.527(5) ?
C13 C18 1.546(5) ?
C13 H13 1.0000 ?
C14 C15 1.529(5) ?
C14 H14A 0.9900 ?
C14 H14B 0.9900 ?
C15 C16 1.507(6) ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C16 C17 1.499(7) ?
C16 H16A 0.9900 ?
C16 H16B 0.9900 ?
C17 C18 1.525(6) ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 H18A 0.9900 ?
C18 H18B 0.9900 ?
P2 C31B 1.843(3) ?
P2 C31A 1.843(3) ?
P2 C19A 1.855(4) ?
P2 C19B 1.855(4) ?
P2 C25 1.858(3) ?
C19A C24A 1.478(7) ?
C19A C20A 1.529(11) ?
C19A H19A 1.0000 ?
C20A C21A 1.525(12) ?
C20A H20A 0.9900 ?
C20A H20B 0.9900 ?
C21A C22A 1.499(9) ?
C21A H21A 0.9900 ?
C21A H21B 0.9900 ?
C22A C23A 1.506(10) ?
C22A H22A 0.9900 ?
C22A H22B 0.9900 ?
C23A C24A 1.561(9) ?
C23A H23A 0.9900 ?
C23A H23B 0.9900 ?
C24A H24A 0.9900 ?
C24A H24B 0.9900 ?
C19B C24B 1.478(12) ?
C19B C20B 1.489(8) ?
C19B H19B 1.0000 ?
C20B C21B 1.499(10) ?
C20B H20C 0.9900 ?
C20B H20D 0.9900 ?
C21B C22B 1.486(10) ?
C21B H21C 0.9900 ?
C21B H21D 0.9900 ?
C22B C23B 1.520(11) ?
C22B H22C 0.9900 ?
C22B H22D 0.9900 ?
C23B C24B 1.563(12) ?
C23B H23C 0.9900 ?
C23B H23D 0.9900 ?
C24B H24C 0.9900 ?
C24B H24D 0.9900 ?
C25 C30 1.530(5) ?
C25 C26 1.533(5) ?
C25 H25 1.0000 ?
C26 C27 1.524(5) ?
C26 H26A 0.9900 ?
C26 H26B 0.9900 ?
C27 C28 1.514(6) ?
C27 H27A 0.9900 ?
C27 H27B 0.9900 ?
C28 C29 1.521(7) ?
C28 H28A 0.9900 ?
C28 H28B 0.9900 ?
C29 C30 1.528(5) ?
C29 H29A 0.9900 ?
C29 H29B 0.9900 ?
C30 H30A 0.9900 ?
C30 H30B 0.9900 ?
C31A C36A 1.471(6) ?
C31A C32A 1.516(5) ?
C31A H31A 1.0000 ?
C32A C33A 1.540(8) ?
C32A H32A 0.9900 ?
C32A H32B 0.9900 ?
C33A C34A 1.536(11) ?
C33A H33A 0.9900 ?
C33A H33B 0.9900 ?
C34A C35A 1.578(10) ?
C34A H34A 0.9900 ?
C34A H34B 0.9900 ?
C35A C36A 1.607(7) ?
C35A H35A 0.9900 ?
C35A H35B 0.9900 ?
C36A H36A 0.9900 ?
C36A H36B 0.9900 ?
C31B C36B 1.402(9) ?
C31B C32B 1.516(5) ?
C31B H31B 1.0000 ?
C32B C33B 1.543(9) ?
C32B H32C 0.9900 ?
C32B H32D 0.9900 ?
C33B C34B 1.464(11) ?
C33B H33C 0.9900 ?
C33B H33D 0.9900 ?
C34B C35B 1.540(11) ?
C34B H34C 0.9900 ?
C34B H34D 0.9900 ?
C35B C36B 1.628(9) ?
C35B H35C 0.9900 ?
C35B H35D 0.9900 ?
C36B H36C 0.9900 ?
C36B H36D 0.9900 ?
C37 C38B 1.327(13) y
C37 C38A 1.402(13) y
C37 C39 1.496(6) y
C39 F2 1.322(5) ?
C39 F3 1.332(4) ?
C39 F1 1.361(5) ?
C38A C40A 1.493(13) y
C38A H38A 0.9500 ?
C40A F6A 1.297(10) ?
C40A F5A 1.357(10) ?
C40A F4A 1.358(11) ?
C38B C40B 1.398(16) y
C38B H38B 0.9500 ?
C40B F5B 1.333(9) ?
C40B F4B 1.356(10) ?
C40B F6B 1.368(9) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 C37 C38A C40A 178.6(8) y
Pt1 C37 C38B C40B -2.2(19) y
C39 C37 C38A C40A -2.8(14) y
C39 C37 C38B C40B 178.5(11) y
