#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:46:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134215.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_7134215
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         'C32 H65 B Br N P2 Pt'
_chemical_formula_sum            'C32 H65 B Br N P2 Pt'
_chemical_formula_weight         811.60
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                91.194(6)
_cell_angle_beta                 94.582(6)
_cell_angle_gamma                113.932(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6332(8)
_cell_length_b                   11.0382(8)
_cell_length_c                   17.2246(13)
_cell_measurement_reflns_used    18912
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.28
_cell_volume                     1838.8(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_min         2.022
_exptl_absorpt_coefficient_mu    5.009
_exptl_absorpt_correction_T_max  0.6556
_exptl_absorpt_correction_T_min  0.4413
_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    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0204P)²+3.1059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9116
_reflns_number_total             9859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06268j2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7134213--7134220.cif.'
_cod_database_code               7134215
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C21(H21), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.62750(2) 0.45707(2) 0.22029(2) 0.01321(3) Uani 1 1 d . . . . .
Br1 Br 0.39590(2) 0.48561(3) 0.19664(2) 0.02339(5) Uani 1 1 d . . . . .
P1 P 0.78335(6) 0.64902(6) 0.17640(3) 0.01460(10) Uani 1 1 d . . . . .
P2 P 0.53080(6) 0.26737(6) 0.28907(3) 0.01437(10) Uani 1 1 d . . . . .
N1 N 0.93364(19) 0.46107(18) 0.20333(12) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.8248(3) 0.7972(2) 0.24504(14) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.8243(3) 0.7491(3) 0.32810(15) 0.0295(6) Uani 1 1 d . . . . .
H2A H 0.731764 0.682777 0.335617 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.849453 0.824533 0.366012 0.044 Uiso 1 1 calc GR . . . .
H2C H 0.891297 0.709204 0.335648 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.7143(3) 0.8525(3) 0.23183(19) 0.0325(6) Uani 1 1 d . . . . .
H3A H 0.719576 0.889880 0.180474 0.049 Uiso 1 1 calc GR . . . .
H3B H 0.730033 0.922066 0.272382 0.049 Uiso 1 1 calc GR . . . .
H3C H 0.622548 0.780824 0.234194 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.9678(3) 0.9070(3) 0.23666(16) 0.0266(5) Uani 1 1 d . . . . .
H4A H 1.037667 0.870227 0.242581 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.988926 0.978185 0.277010 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.968381 0.942731 0.185018 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.7585(2) 0.6727(2) 0.06915(13) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.6195(3) 0.6811(3) 0.04865(15) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.545829 0.605939 0.069467 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.601164 0.678245 -0.008178 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.622635 0.764386 0.071540 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.8745(3) 0.7945(3) 0.04021(16) 0.0273(5) Uani 1 1 d . . . . .
H7A H 0.875419 0.875461 0.065264 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.858337 0.796184 -0.016502 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.963600 0.789658 0.053392 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.7538(3) 0.5458(3) 0.02767(14) 0.0251(5) Uani 1 1 d . . . . .
H8A H 0.843764 0.541135 0.037673 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.732616 0.547580 -0.028602 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.682155 0.467826 0.047556 0.038 Uiso 1 1 calc GR . . . .
C9 C 1.0825(2) 0.5458(2) 0.19727(15) 0.0214(5) Uani 1 1 d . . . . .
H9 H 1.130925 0.484885 0.196131 0.026 Uiso 1 1 calc R . . . .
C10 C 1.1461(3) 0.6399(3) 0.26974(19) 0.0325(6) Uani 1 1 d . . . . .
H10A H 1.104833 0.704747 0.271648 0.049 Uiso 1 1 calc GR . . . .
H10B H 1.246051 0.686572 0.267507 0.049 Uiso 1 1 calc GR . . . .
H10C H 1.128004 0.588874 0.316543 0.049 Uiso 1 1 calc GR . . . .
C11 C 1.1084(3) 0.6192(3) 0.12287(18) 0.0294(6) Uani 1 1 d . . . . .
H11A H 1.067122 0.555632 0.077810 0.044 Uiso 1 1 calc GR . . . .
H11B H 1.208192 0.665743 0.119788 0.044 Uiso 1 1 calc GR . . . .
H11C H 1.066668 0.683708 0.122855 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.8982(2) 0.3172(2) 0.20089(15) 0.0193(4) Uani 1 1 d . . . . .
H12 H 0.799164 0.272171 0.211559 0.023 Uiso 1 1 calc R . . . .
C13 C 0.9828(3) 0.2772(3) 0.26335(17) 0.0279(5) Uani 1 1 d . . . . .
H13A H 1.077088 0.303387 0.248751 0.042 Uiso 1 1 calc GR . . . .
H13B H 0.939689 0.180769 0.267566 0.042 Uiso 1 1 calc GR . . . .
H13C H 0.985650 0.321767 0.313667 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.9089(3) 0.2658(3) 0.11959(17) 0.0298(6) Uani 1 1 d . . . . .
H14A H 0.850800 0.289034 0.080936 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.877486 0.169089 0.118403 0.045 Uiso 1 1 calc GR . . . .
H14C H 1.005206 0.306390 0.107343 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.3928(2) 0.2776(2) 0.34505(13) 0.0174(4) Uani 1 1 d . . . . .
H15 H 0.320127 0.276750 0.304193 0.021 Uiso 1 1 calc R . . . .
C16 C 0.4370(3) 0.4111(3) 0.39201(15) 0.0234(5) Uani 1 1 d . . . . .
H16A H 0.500242 0.415107 0.438341 0.028 Uiso 1 1 calc R . . . .
H16B H 0.486602 0.485198 0.359353 0.028 Uiso 1 1 calc R . . . .
C17 C 0.3084(3) 0.4247(3) 0.41786(16) 0.0290(6) Uani 1 1 d . . . . .
H17A H 0.336559 0.509862 0.448646 0.035 Uiso 1 1 calc R . . . .
H17B H 0.247727 0.425377 0.371320 0.035 Uiso 1 1 calc R . . . .
C18 C 0.2288(3) 0.3100(3) 0.46713(16) 0.0340(6) Uani 1 1 d . . . . .
H18A H 0.143657 0.318034 0.480729 0.041 Uiso 1 1 calc R . . . .
H18B H 0.286196 0.315181 0.516289 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1898(3) 0.1752(3) 0.42376(16) 0.0307(6) Uani 1 1 d . . . . .
H19A H 0.121789 0.164792 0.378613 0.037 Uiso 1 1 calc R . . . .
H19B H 0.145827 0.103479 0.459025 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3168(3) 0.1621(3) 0.39497(16) 0.0258(5) Uani 1 1 d . . . . .
H20A H 0.379930 0.161439 0.440269 0.031 Uiso 1 1 calc R . . . .
H20B H 0.287313 0.077126 0.363783 0.031 Uiso 1 1 calc R . . . .
C21 C 0.6545(2) 0.2301(2) 0.35652(13) 0.0187(4) Uani 1 1 d . . . . .
H21 H 0.733725 0.240638 0.325719 0.022 Uiso 1 1 calc R . . . .
C22 C 0.7160(3) 0.3346(3) 0.42497(15) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.751223 0.424364 0.404517 0.031 Uiso 1 1 calc R . . . .
H22B H 0.642561 0.327476 0.458771 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8338(3) 0.3172(3) 0.47355(16) 0.0314(6) Uani 1 1 d . . . . .
H23A H 0.912126 0.335201 0.441541 0.038 Uiso 1 1 calc R . . . .
H23B H 0.866427 0.382316 0.518963 0.038 Uiso 1 1 calc R . . . .
C24 C 0.7878(3) 0.1768(3) 0.50231(17) 0.0362(7) Uani 1 1 d . . . . .
H24A H 0.868010 0.166621 0.529785 0.043 Uiso 1 1 calc R . . . .
H24B H 0.717794 0.162554 0.539745 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7267(3) 0.0736(3) 0.43419(16) 0.0301(6) Uani 1 1 d . . . . .
H25A H 0.693199 -0.016326 0.454330 0.036 Uiso 1 1 calc R . . . .
H25B H 0.799653 0.082268 0.399711 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6066(3) 0.0899(3) 0.38675(15) 0.0241(5) Uani 1 1 d . . . . .
H26A H 0.530252 0.074355 0.419955 0.029 Uiso 1 1 calc R . . . .
H26B H 0.571308 0.023252 0.342094 0.029 Uiso 1 1 calc R . . . .
C27 C 0.4392(2) 0.1132(2) 0.22558(13) 0.0167(4) Uani 1 1 d . . . . .
H27 H 0.396051 0.037523 0.259420 0.020 Uiso 1 1 calc R . . . .
C28 C 0.5410(2) 0.0840(2) 0.17803(14) 0.0204(4) Uani 1 1 d . . . . .
H28A H 0.587853 0.160348 0.146238 0.025 Uiso 1 1 calc R . . . .
H28B H 0.612487 0.073175 0.214123 0.025 Uiso 1 1 calc R . . . .
C29 C 0.4679(3) -0.0415(3) 0.12438(15) 0.0247(5) Uani 1 1 d . . . . .
H29A H 0.536066 -0.056052 0.093825 0.030 Uiso 1 1 calc R . . . .
H29B H 0.426615 -0.119064 0.156235 0.030 Uiso 1 1 calc R . . . .
C30 C 0.3550(3) -0.0294(3) 0.06895(15) 0.0270(5) Uani 1 1 d . . . . .
H30A H 0.306130 -0.113056 0.036349 0.032 Uiso 1 1 calc R . . . .
H30B H 0.397138 0.043235 0.033916 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2521(3) -0.0010(3) 0.11471(15) 0.0244(5) Uani 1 1 d . . . . .
H31A H 0.203513 -0.077879 0.145712 0.029 Uiso 1 1 calc R . . . .
H31B H 0.182243 0.010850 0.077791 0.029 Uiso 1 1 calc R . . . .
C32 C 0.3240(2) 0.1242(2) 0.16962(15) 0.0212(5) Uani 1 1 d . . . . .
H32A H 0.255027 0.136884 0.200342 0.025 Uiso 1 1 calc R . . . .
H32B H 0.364402 0.202734 0.138336 0.025 Uiso 1 1 calc R . . . .
B1 B 0.8288(2) 0.5043(2) 0.20736(15) 0.0144(4) 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
P1 Pt1 Br1 102.322(16) . . ?
P1 Pt1 P2 161.96(2) . . ?
P2 Pt1 Br1 93.752(16) . . ?
B1 Pt1 Br1 154.06(7) . . ?
B1 Pt1 P1 52.56(7) . . ?
B1 Pt1 P2 112.09(7) . . ?
C1 P1 Pt1 112.89(8) . . ?
C1 P1 C5 116.88(11) . . ?
C1 P1 B1 120.86(11) . . ?
C5 P1 Pt1 115.86(8) . . ?
C5 P1 B1 118.63(11) . . ?
B1 P1 Pt1 56.58(7) . . ?
C15 P2 Pt1 109.94(8) . . ?
C15 P2 C21 108.90(11) . . ?
C21 P2 Pt1 115.52(8) . . ?
C27 P2 Pt1 113.63(7) . . ?
C27 P2 C15 103.45(11) . . ?
C27 P2 C21 104.57(10) . . ?
C12 N1 C9 114.61(18) . . ?
B1 N1 C9 126.49(19) . . ?
B1 N1 C12 118.84(19) . . ?
C2 C1 P1 106.79(16) . . ?
C3 C1 P1 110.21(17) . . ?
C3 C1 C2 109.4(2) . . ?
C4 C1 P1 112.33(17) . . ?
C4 C1 C2 108.3(2) . . ?
C4 C1 C3 109.7(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 110.56(16) . . ?
C6 C5 C7 109.2(2) . . ?
C6 C5 C8 108.2(2) . . ?
C7 C5 P1 114.20(17) . . ?
C7 C5 C8 109.4(2) . . ?
C8 C5 P1 104.97(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 106.8 . . ?
N1 C9 C10 110.9(2) . . ?
N1 C9 C11 113.3(2) . . ?
C10 C9 H9 106.8 . . ?
C11 C9 H9 106.8 . . ?
C11 C9 C10 111.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12 107.0 . . ?
N1 C12 C13 113.5(2) . . ?
N1 C12 C14 111.2(2) . . ?
C13 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C14 C12 C13 110.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15 104.4 . . ?
C16 C15 P2 113.49(16) . . ?
C16 C15 H15 104.4 . . ?
C20 C15 P2 118.04(17) . . ?
C20 C15 H15 104.4 . . ?
C20 C15 C16 110.4(2) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 109.4(2) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.7(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.6(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 C20 111.6(2) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C15 C20 C19 110.4(2) . . ?
C15 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
P2 C21 H21 105.4 . . ?
C22 C21 P2 111.52(16) . . ?
C22 C21 H21 105.4 . . ?
C22 C21 C26 110.1(2) . . ?
C26 C21 P2 118.09(17) . . ?
C26 C21 H21 105.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.8(2) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.6(2) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.6(2) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C24 C25 C26 111.7(2) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C21 C26 H26A 109.6 . . ?
C21 C26 H26B 109.6 . . ?
C25 C26 C21 110.5(2) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
P2 C27 H27 108.6 . . ?
C28 C27 P2 110.59(15) . . ?
C28 C27 H27 108.6 . . ?
C28 C27 C32 109.47(19) . . ?
C32 C27 P2 111.05(15) . . ?
C32 C27 H27 108.6 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 111.68(19) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.8(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.4(2) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.7(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C27 C32 H32A 109.4 . . ?
C27 C32 H32B 109.4 . . ?
C31 C32 C27 111.1(2) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
P1 B1 Pt1 70.86(8) . . ?
N1 B1 Pt1 147.61(18) . . ?
N1 B1 P1 140.00(18) . . ?
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 Br1 2.6086(3) . ?
Pt1 P1 2.2858(6) . ?
Pt1 P2 2.3231(6) . ?
Pt1 B1 2.019(2) . ?
P1 C1 1.876(2) . ?
P1 C5 1.884(2) . ?
P1 B1 1.921(2) . ?
P2 C15 1.858(2) . ?
P2 C21 1.861(2) . ?
P2 C27 1.857(2) . ?
N1 C9 1.490(3) . ?
N1 C12 1.475(3) . ?
N1 B1 1.385(3) . ?
C1 C2 1.536(4) . ?
C1 C3 1.533(4) . ?
C1 C4 1.533(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.532(3) . ?
C5 C7 1.536(3) . ?
C5 C8 1.540(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.528(4) . ?
C9 C11 1.514(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.532(3) . ?
C12 C14 1.530(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.541(3) . ?
C15 C20 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.534(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.535(3) . ?
C21 C26 1.537(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.535(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C28 1.536(3) . ?
C27 C32 1.543(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.528(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.524(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.537(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
