#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:46:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134217.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_7134217
loop_
_publ_author_name
'Ordyszewska, Anna'
'Czaplewski, Antoni'
'Wojnowski, Tomasz'
'Anusiewicz, Iwona'
'Chojnacki, Jarosław'
'Grubba, Rafał'
_publ_section_title
;
 Side-on phosphinoboryl platinum(II) complexes.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3728
_journal_page_last               3731
_journal_paper_doi               10.1039/d4cc06268j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C36 H67 Br P2 Pt'
_chemical_formula_sum            'C36 H67 Br P2 Pt'
_chemical_formula_weight         836.83
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2025-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.007(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0812(9)
_cell_length_b                   12.5821(7)
_cell_length_c                   23.0932(17)
_cell_measurement_reflns_used    15747
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.87
_cell_volume                     3653.5(4)
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.212
_diffrn_reflns_theta_min         2.290
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    5.045
_exptl_absorpt_correction_T_max  0.6730
_exptl_absorpt_correction_T_min  0.3932
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+9.3058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8036
_reflns_number_total             9789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06268j2.cif
_cod_data_source_block           2h
_cod_depositor_comments
'Adding full bibliography for 7134213--7134220.cif.'
_cod_database_code               7134217
_shelx_shelxl_version_number     2018/3
_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_max   0.688
_shelx_estimated_absorpt_t_min   0.390
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.46314(2) 0.29935(2) 0.65380(2) 0.01300(4) Uani 1 1 d . . . . .
H H 0.397(5) 0.390(5) 0.664(3) 0.054(17) Uiso 1 1 d . . . . .
Br1 Br 0.58431(3) 0.14312(3) 0.65180(2) 0.02458(9) Uani 1 1 d . . . . .
P1 P 0.59505(7) 0.42256(7) 0.68739(4) 0.01312(16) Uani 1 1 d . . . . .
P2 P 0.30652(7) 0.20655(7) 0.62572(4) 0.01334(16) Uani 1 1 d . . . . .
C1 C 0.5543(3) 0.5513(3) 0.64933(15) 0.0155(6) Uani 1 1 d . . . . .
H1 H 0.488597 0.571628 0.660842 0.019 Uiso 1 1 calc R . . . .
C2 C 0.5176(3) 0.5401(3) 0.58019(16) 0.0208(7) Uani 1 1 d . . . . .
H2A H 0.579637 0.523975 0.564944 0.025 Uiso 1 1 calc R . . . .
H2B H 0.466514 0.480590 0.568903 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4646(3) 0.6437(3) 0.55139(18) 0.0256(8) Uani 1 1 d . . . . .
H3A H 0.445162 0.637183 0.506968 0.031 Uiso 1 1 calc R . . . .
H3B H 0.398629 0.655943 0.563490 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5392(3) 0.7375(3) 0.57096(18) 0.0267(8) Uani 1 1 d . . . . .
H4A H 0.502462 0.803620 0.553336 0.032 Uiso 1 1 calc R . . . .
H4B H 0.602199 0.728253 0.555632 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5750(3) 0.7476(3) 0.63945(18) 0.0233(8) Uani 1 1 d . . . . .
H5A H 0.512586 0.762352 0.654524 0.028 Uiso 1 1 calc R . . . .
H5B H 0.624918 0.808137 0.650877 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6297(3) 0.6461(3) 0.66865(17) 0.0201(7) Uani 1 1 d . . . . .
H6A H 0.649561 0.653317 0.713048 0.024 Uiso 1 1 calc R . . . .
H6B H 0.695385 0.634061 0.656242 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7288(3) 0.3820(3) 0.68341(16) 0.0160(6) Uani 1 1 d . . . . .
H7 H 0.738671 0.308350 0.700280 0.019 Uiso 1 1 calc R . . . .
C8 C 0.7332(3) 0.3704(3) 0.61799(16) 0.0201(7) Uani 1 1 d . . . . .
H8A H 0.671297 0.328647 0.594802 0.024 Uiso 1 1 calc R . . . .
H8B H 0.729747 0.441553 0.599221 0.024 Uiso 1 1 calc R . . . .
C9 C 0.8358(3) 0.3148(3) 0.61593(19) 0.0263(8) Uani 1 1 d . . . . .
H9A H 0.839018 0.310764 0.573646 0.032 Uiso 1 1 calc R . . . .
H9B H 0.835905 0.241335 0.631261 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9340(3) 0.3738(4) 0.65373(18) 0.0267(8) Uani 1 1 d . . . . .
H10A H 0.998766 0.333037 0.653787 0.032 Uiso 1 1 calc R . . . .
H10B H 0.938767 0.444197 0.635537 0.032 Uiso 1 1 calc R . . . .
C11 C 0.9284(3) 0.3884(3) 0.71847(18) 0.0242(8) Uani 1 1 d . . . . .
H11A H 0.990183 0.430814 0.741203 0.029 Uiso 1 1 calc R . . . .
H11B H 0.932142 0.318033 0.738130 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8255(3) 0.4445(3) 0.72048(18) 0.0225(7) Uani 1 1 d . . . . .
H12A H 0.824263 0.517303 0.704027 0.027 Uiso 1 1 calc R . . . .
H12B H 0.822549 0.450115 0.762752 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6149(3) 0.4492(3) 0.76830(15) 0.0147(6) Uani 1 1 d . . . . .
H13 H 0.679120 0.495325 0.782938 0.018 Uiso 1 1 calc R . . . .
C14 C 0.6358(3) 0.3426(3) 0.80237(16) 0.0193(7) Uani 1 1 d . . . . .
H14A H 0.573664 0.295279 0.787240 0.023 Uiso 1 1 calc R . . . .
H14B H 0.698384 0.307692 0.794407 0.023 Uiso 1 1 calc R . . . .
C15 C 0.6558(3) 0.3582(3) 0.87033(17) 0.0241(8) Uani 1 1 d . . . . .
H15A H 0.667183 0.288275 0.890790 0.029 Uiso 1 1 calc R . . . .
H15B H 0.720751 0.401439 0.886172 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5614(3) 0.4136(3) 0.88339(17) 0.0236(8) Uani 1 1 d . . . . .
H16A H 0.576380 0.426222 0.927247 0.028 Uiso 1 1 calc R . . . .
H16B H 0.497844 0.367399 0.870692 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5393(3) 0.5189(3) 0.85004(17) 0.0232(7) Uani 1 1 d . . . . .
H17A H 0.600622 0.567020 0.865471 0.028 Uiso 1 1 calc R . . . .
H17B H 0.476128 0.552456 0.858128 0.028 Uiso 1 1 calc R . . . .
C18 C 0.5195(3) 0.5053(3) 0.78181(17) 0.0204(7) Uani 1 1 d . . . . .
H18A H 0.508801 0.575754 0.762017 0.025 Uiso 1 1 calc R . . . .
H18B H 0.454279 0.462656 0.765442 0.025 Uiso 1 1 calc R . . . .
C19 C 0.3137(3) 0.0761(3) 0.59064(16) 0.0146(6) Uani 1 1 d . . . . .
H19 H 0.380540 0.042888 0.616024 0.017 Uiso 1 1 calc R . . . .
C20 C 0.3321(3) 0.0889(3) 0.52814(16) 0.0201(7) Uani 1 1 d . . . . .
H20A H 0.266735 0.117174 0.499594 0.024 Uiso 1 1 calc R . . . .
H20B H 0.390180 0.140569 0.530504 0.024 Uiso 1 1 calc R . . . .
C21 C 0.3610(3) -0.0175(3) 0.50501(18) 0.0245(8) Uani 1 1 d . . . . .
H21A H 0.368220 -0.008110 0.463749 0.029 Uiso 1 1 calc R . . . .
H21B H 0.430576 -0.041584 0.531127 0.029 Uiso 1 1 calc R . . . .
C22 C 0.2773(3) -0.1023(3) 0.50418(18) 0.0267(8) Uani 1 1 d . . . . .
H22A H 0.301624 -0.171409 0.492332 0.032 Uiso 1 1 calc R . . . .
H22B H 0.210107 -0.083113 0.473924 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2571(3) -0.1129(3) 0.56628(18) 0.0229(8) Uani 1 1 d . . . . .
H23A H 0.199337 -0.164949 0.563840 0.027 Uiso 1 1 calc R . . . .
H23B H 0.322164 -0.140301 0.595458 0.027 Uiso 1 1 calc R . . . .
C24 C 0.2264(3) -0.0063(3) 0.58885(17) 0.0186(7) Uani 1 1 d . . . . .
H24A H 0.217018 -0.015228 0.629675 0.022 Uiso 1 1 calc R . . . .
H24B H 0.158117 0.018641 0.561696 0.022 Uiso 1 1 calc R . . . .
C25 C 0.2001(3) 0.2889(3) 0.57582(15) 0.0150(6) Uani 1 1 d . . . . .
H25 H 0.185762 0.347235 0.601948 0.018 Uiso 1 1 calc R . . . .
C26 C 0.0922(3) 0.2354(3) 0.54842(16) 0.0172(7) Uani 1 1 d . . . . .
H26A H 0.066590 0.202882 0.580871 0.021 Uiso 1 1 calc R . . . .
H26B H 0.100534 0.178138 0.520648 0.021 Uiso 1 1 calc R . . . .
C27 C 0.0102(3) 0.3170(3) 0.51384(17) 0.0206(7) Uani 1 1 d . . . . .
H27A H -0.057806 0.280264 0.494952 0.025 Uiso 1 1 calc R . . . .
H27B H -0.003135 0.370220 0.542487 0.025 Uiso 1 1 calc R . . . .
C28 C 0.0485(3) 0.3734(3) 0.46528(17) 0.0227(8) Uani 1 1 d . . . . .
H28A H -0.003876 0.428320 0.445753 0.027 Uiso 1 1 calc R . . . .
H28B H 0.054081 0.321456 0.434080 0.027 Uiso 1 1 calc R . . . .
C29 C 0.1572(3) 0.4256(3) 0.49240(18) 0.0243(8) Uani 1 1 d . . . . .
H29A H 0.182431 0.457908 0.459764 0.029 Uiso 1 1 calc R . . . .
H29B H 0.149677 0.483010 0.520265 0.029 Uiso 1 1 calc R . . . .
C30 C 0.2393(3) 0.3446(3) 0.52658(17) 0.0197(7) Uani 1 1 d . . . . .
H30A H 0.307402 0.381164 0.545236 0.024 Uiso 1 1 calc R . . . .
H30B H 0.252045 0.290888 0.498015 0.024 Uiso 1 1 calc R . . . .
C31 C 0.2596(3) 0.1761(3) 0.69270(15) 0.0147(6) Uani 1 1 d . . . . .
H31 H 0.190099 0.137780 0.678782 0.018 Uiso 1 1 calc R . . . .
C32 C 0.2423(3) 0.2767(3) 0.72662(16) 0.0192(7) Uani 1 1 d . . . . .
H32A H 0.309920 0.316721 0.739824 0.023 Uiso 1 1 calc R . . . .
H32B H 0.189149 0.322803 0.699135 0.023 Uiso 1 1 calc R . . . .
C33 C 0.2041(3) 0.2491(3) 0.78115(18) 0.0230(8) Uani 1 1 d . . . . .
H33A H 0.133754 0.213974 0.767703 0.028 Uiso 1 1 calc R . . . .
H33B H 0.195557 0.315190 0.802633 0.028 Uiso 1 1 calc R . . . .
C34 C 0.2827(3) 0.1753(3) 0.82419(17) 0.0258(8) Uani 1 1 d . . . . .
H34A H 0.350655 0.213253 0.841171 0.031 Uiso 1 1 calc R . . . .
H34B H 0.253710 0.154930 0.857950 0.031 Uiso 1 1 calc R . . . .
C35 C 0.3029(3) 0.0759(3) 0.79161(17) 0.0230(8) Uani 1 1 d . . . . .
H35A H 0.236868 0.033116 0.779535 0.028 Uiso 1 1 calc R . . . .
H35B H 0.358222 0.032357 0.819460 0.028 Uiso 1 1 calc R . . . .
C36 C 0.3391(3) 0.1026(3) 0.73539(16) 0.0186(7) Uani 1 1 d . . . . .
H36A H 0.409622 0.137526 0.747819 0.022 Uiso 1 1 calc R . . . .
H36B H 0.346517 0.036051 0.714001 0.022 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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
Br1 Pt1 H 172(2) . . ?
P1 Pt1 H 81(2) . . ?
P1 Pt1 Br1 96.58(2) . . ?
P1 Pt1 P2 166.50(3) . . ?
P2 Pt1 H 86(2) . . ?
P2 Pt1 Br1 96.58(2) . . ?
C1 P1 Pt1 109.88(11) . . ?
C7 P1 Pt1 115.56(11) . . ?
C7 P1 C1 111.77(16) . . ?
C13 P1 Pt1 110.40(11) . . ?
C13 P1 C1 105.28(16) . . ?
C13 P1 C7 103.28(15) . . ?
C19 P2 Pt1 115.33(11) . . ?
C19 P2 C25 110.12(16) . . ?
C19 P2 C31 104.54(15) . . ?
C25 P2 Pt1 110.49(11) . . ?
C31 P2 Pt1 110.20(11) . . ?
C31 P2 C25 105.57(15) . . ?
P1 C1 H1 104.7 . . ?
C2 C1 P1 112.3(2) . . ?
C2 C1 H1 104.7 . . ?
C6 C1 P1 117.7(2) . . ?
C6 C1 H1 104.7 . . ?
C6 C1 C2 111.3(3) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.2(3) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.2(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.1(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 C1 109.7(3) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
P1 C7 H7 105.0 . . ?
C8 C7 P1 111.6(2) . . ?
C8 C7 H7 105.0 . . ?
C12 C7 P1 118.5(3) . . ?
C12 C7 H7 105.0 . . ?
C12 C7 C8 110.4(3) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.3(3) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.5(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 110.9(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.4(3) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C7 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 C7 110.1(3) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
P1 C13 H13 108.6 . . ?
C14 C13 P1 108.3(2) . . ?
C14 C13 H13 108.6 . . ?
C18 C13 P1 113.2(2) . . ?
C18 C13 H13 108.6 . . ?
C18 C13 C14 109.6(3) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 110.1(3) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.6(3) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C16 C17 C18 112.2(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 H18A 109.6 . . ?
C13 C18 H18B 109.6 . . ?
C17 C18 C13 110.1(3) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
P2 C19 H19 104.9 . . ?
C20 C19 P2 111.1(2) . . ?
C20 C19 H19 104.9 . . ?
C24 C19 P2 119.0(2) . . ?
C24 C19 H19 104.9 . . ?
C24 C19 C20 110.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.8(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.8(3) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.9(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.8(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C23 C24 C19 109.7(3) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
P2 C25 H25 105.5 . . ?
C26 C25 P2 117.2(2) . . ?
C26 C25 H25 105.5 . . ?
C26 C25 C30 110.6(3) . . ?
C30 C25 P2 111.5(2) . . ?
C30 C25 H25 105.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.6(3) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.6(3) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.8(3) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.4(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 C25 110.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
P2 C31 H31 108.2 . . ?
C32 C31 P2 112.5(2) . . ?
C32 C31 H31 108.2 . . ?
C36 C31 P2 109.8(2) . . ?
C36 C31 H31 108.2 . . ?
C36 C31 C32 109.8(3) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.3(3) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C34 111.2(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.8(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.0(3) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C31 C36 C35 111.3(3) . . ?
C31 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
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 H 1.49(6) . ?
Pt1 Br1 2.5336(4) . ?
Pt1 P1 2.2900(9) . ?
Pt1 P2 2.2910(9) . ?
P1 C1 1.850(3) . ?
P1 C7 1.848(3) . ?
P1 C13 1.845(3) . ?
P2 C19 1.844(3) . ?
P2 C25 1.859(3) . ?
P2 C31 1.855(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.542(5) . ?
C1 C6 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.539(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.535(5) . ?
C7 C12 1.535(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.530(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.532(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.541(5) . ?
C13 C18 1.539(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.536(5) . ?
C19 C24 1.535(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.533(5) . ?
C25 C30 1.539(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.540(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.524(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.534(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.533(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.538(5) . ?
C31 C36 1.531(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.518(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.531(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.537(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
