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#$Date: 2025-03-04 20:46:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134220.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_7134220
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 H69 B Br N P2 Pt'
_chemical_formula_sum            'C36 H69 B Br N P2 Pt'
_chemical_formula_weight         863.67
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 101.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.351(3)
_cell_length_b                   16.632(3)
_cell_length_c                   19.686(5)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    220
_cell_measurement_theta_max      50.21
_cell_measurement_theta_min      3.41
_cell_volume                     3960.6(16)
_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      220.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24127
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.769
_diffrn_reflns_theta_max         66.769
_diffrn_reflns_theta_min         3.510
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    8.732
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_correction_T_min  0.3224
_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    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6783
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0490
_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)+50.2536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4898
_reflns_number_total             6783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06268j2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7134213--7134220.cif.'
_cod_original_cell_volume        3960.4(16)
_cod_database_code               7134220
_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   0.780
_shelx_estimated_absorpt_t_min   0.354
_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. Restrained distances
 P1-C7 \\sim P1-C7A
 with sigma of 0.02
 C7-C8 \\sim C7A-C12A
 with sigma of 0.02
 C7-C12 \\sim C7A-C8A
 with sigma of 0.02
 C8-C9 \\sim C12A-C11A
 with sigma of 0.02
 C9-C10 \\sim C11A-C10A
 with sigma of 0.02
 C11-C12 \\sim C9A-C8A
 with sigma of 0.02
 C11-C10 \\sim C9A-C10A
 with sigma of 0.02
 P1-C8 \\sim P1-C12A
 with sigma of 0.04
 P1-C12 \\sim P1-C8A
 with sigma of 0.04
 C7-C9 \\sim C7A-C11A
 with sigma of 0.04
 C7-C11 \\sim C7A-C9A
 with sigma of 0.04
 C8-C12 \\sim C12A-C8A
 with sigma of 0.04
 C8-C10 \\sim C12A-C10A
 with sigma of 0.04
 C9-C11 \\sim C11A-C9A
 with sigma of 0.04
 C12-C10 \\sim C8A-C10A
 with sigma of 0.04
3. Others
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=
 Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C7A(H7A), C13(H13), C16(H16), C19(H19), C25(H25), C31(H31)
4.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),
 C8A(H8AA,H8AB), C9(H9A,H9B), C9A(H9AA,H9AB), C10(H10A,H10B), C10A(H10C,H10D),
 C11(H11A,H11B), C11A(H11C,H11D), C12(H12A,H12B), C12A(H12C,H12D), 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)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.67133(3) 0.71835(2) 0.25866(2) 0.03232(11) Uani 1 1 d . . . . .
Br1 Br 0.61236(10) 0.86143(6) 0.28916(6) 0.0563(3) Uani 1 1 d . . . . .
P1 P 0.83563(18) 0.74565(14) 0.22873(13) 0.0387(6) Uani 1 1 d D . . . .
P2 P 0.53485(16) 0.65007(13) 0.30281(11) 0.0310(5) Uani 1 1 d . . . . .
N1 N 0.7681(6) 0.5752(4) 0.1725(4) 0.0393(18) Uani 1 1 d . . . . .
C1 C 0.9524(8) 0.7498(6) 0.3032(5) 0.045(2) Uani 1 1 d . . . . .
H1 H 1.021756 0.747719 0.285367 0.054 Uiso 1 1 calc R . . . .
C2 C 0.9505(8) 0.6774(7) 0.3507(5) 0.057(3) Uani 1 1 d . . . . .
H2A H 0.953965 0.627940 0.324115 0.068 Uiso 1 1 calc R . . . .
H2B H 0.880567 0.677050 0.366967 0.068 Uiso 1 1 calc R . . . .
C3 C 1.0466(9) 0.6780(7) 0.4135(5) 0.063(3) Uani 1 1 d . . . . .
H3A H 1.040605 0.631509 0.443044 0.075 Uiso 1 1 calc R . . . .
H3B H 1.116737 0.673928 0.397703 0.075 Uiso 1 1 calc R . . . .
C4 C 1.0454(10) 0.7548(8) 0.4550(6) 0.074(4) Uani 1 1 d . . . . .
H4A H 0.978845 0.756126 0.474930 0.089 Uiso 1 1 calc R . . . .
H4B H 1.109977 0.755930 0.493214 0.089 Uiso 1 1 calc R . . . .
C5 C 1.0471(11) 0.8276(8) 0.4094(6) 0.083(4) Uani 1 1 d . . . . .
H5A H 1.117928 0.829424 0.394172 0.099 Uiso 1 1 calc R . . . .
H5B H 1.041678 0.876297 0.436571 0.099 Uiso 1 1 calc R . . . .
C6 C 0.9538(10) 0.8273(7) 0.3462(6) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.961807 0.873731 0.316920 0.080 Uiso 1 1 calc R . . . .
H6B H 0.883109 0.832603 0.361115 0.080 Uiso 1 1 calc R . . . .
C7 C 0.8412(14) 0.8167(9) 0.1560(9) 0.037(5) Uani 0.559(15) 1 d D . P A 1
H7 H 0.789003 0.795973 0.114872 0.044 Uiso 0.559(15) 1 calc R . P A 1
C7A C 0.8558(18) 0.8368(12) 0.1805(10) 0.038(7) Uiso 0.441(15) 1 d D . P A 2
H7A H 0.850881 0.883163 0.211271 0.045 Uiso 0.441(15) 1 calc R . P A 2
C8 C 0.9585(12) 0.8171(11) 0.1372(9) 0.036(4) Uani 0.559(15) 1 d D . P A 1
H8A H 1.014111 0.833544 0.177658 0.043 Uiso 0.559(15) 1 calc R . P A 1
H8B H 0.977052 0.762880 0.123712 0.043 Uiso 0.559(15) 1 calc R . P A 1
C8A C 0.9647(17) 0.8432(15) 0.1576(13) 0.049(8) Uiso 0.441(15) 1 d D . P A 2
H8AA H 0.974046 0.797012 0.128345 0.059 Uiso 0.441(15) 1 calc R . P A 2
H8AB H 1.025526 0.842868 0.198164 0.059 Uiso 0.441(15) 1 calc R . P A 2
C9 C 0.9588(14) 0.8760(10) 0.0768(10) 0.052(5) Uani 0.559(15) 1 d D . P A 1
H9A H 1.034492 0.879689 0.068882 0.062 Uiso 0.559(15) 1 calc R . P A 1
H9B H 0.912816 0.853225 0.034800 0.062 Uiso 0.559(15) 1 calc R . P A 1
C9A C 0.9673(19) 0.9209(17) 0.1169(14) 0.069(8) Uiso 0.441(15) 1 d D . P A 2
H9AA H 1.036980 0.924008 0.100409 0.082 Uiso 0.441(15) 1 calc R . P A 2
H9AB H 0.964276 0.966939 0.147547 0.082 Uiso 0.441(15) 1 calc R . P A 2
C10 C 0.9194(17) 0.9577(11) 0.0862(11) 0.062(6) Uani 0.559(15) 1 d D . P A 1
H10A H 0.915509 0.988403 0.043318 0.075 Uiso 0.559(15) 1 calc R . P A 1
H10B H 0.971731 0.984783 0.123173 0.075 Uiso 0.559(15) 1 calc R . P A 1
C10A C 0.8690(19) 0.9256(18) 0.0540(11) 0.066(8) Uiso 0.441(15) 1 d D . P A 2
H10C H 0.872035 0.976483 0.029297 0.079 Uiso 0.441(15) 1 calc R . P A 2
H10D H 0.874038 0.881487 0.021778 0.079 Uiso 0.441(15) 1 calc R . P A 2
C11 C 0.8045(17) 0.9556(12) 0.1051(10) 0.057(6) Uani 0.559(15) 1 d D . P A 1
H11A H 0.750050 0.935618 0.065439 0.069 Uiso 0.559(15) 1 calc R . P A 1
H11B H 0.782907 1.010213 0.115540 0.069 Uiso 0.559(15) 1 calc R . P A 1
C11A C 0.7643(15) 0.9202(13) 0.0779(11) 0.043(6) Uiso 0.441(15) 1 d D . P A 2
H11C H 0.702792 0.922368 0.037766 0.051 Uiso 0.441(15) 1 calc R . P A 2
H11D H 0.757648 0.966449 0.107625 0.051 Uiso 0.441(15) 1 calc R . P A 2
C12 C 0.8044(14) 0.9011(9) 0.1683(9) 0.048(5) Uani 0.559(15) 1 d D . P A 1
H12A H 0.853930 0.923791 0.208987 0.058 Uiso 0.559(15) 1 calc R . P A 1
H12B H 0.729673 0.899354 0.178122 0.058 Uiso 0.559(15) 1 calc R . P A 1
C12A C 0.7562(15) 0.8426(11) 0.1184(9) 0.040(6) Uiso 0.441(15) 1 d D . P A 2
H12C H 0.756155 0.796077 0.087774 0.048 Uiso 0.441(15) 1 calc R . P A 2
H12D H 0.686914 0.842132 0.135398 0.048 Uiso 0.441(15) 1 calc R . P A 2
C13 C 0.8604(7) 0.5546(6) 0.1358(5) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.848492 0.498129 0.120259 0.056 Uiso 1 1 calc R . . . .
C14 C 0.8561(10) 0.6045(7) 0.0714(6) 0.071(3) Uani 1 1 d . . . . .
H14A H 0.787376 0.593960 0.038891 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.917964 0.590565 0.050193 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.860107 0.661066 0.083641 0.106 Uiso 1 1 calc GR . . . .
C15 C 0.9722(7) 0.5573(6) 0.1851(6) 0.057(3) Uani 1 1 d . . . . .
H15A H 0.992619 0.612725 0.196348 0.085 Uiso 1 1 calc GR . . . .
H15B H 1.027437 0.532363 0.163247 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.967968 0.528343 0.227322 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.6811(7) 0.5123(6) 0.1680(5) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.627160 0.533127 0.194651 0.057 Uiso 1 1 calc R . . . .
C17 C 0.7243(9) 0.4345(6) 0.2024(6) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.765620 0.405882 0.173004 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.662788 0.401562 0.209663 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.772363 0.445881 0.246764 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.6169(8) 0.5001(7) 0.0942(5) 0.059(3) Uani 1 1 d . . . . .
H18A H 0.592176 0.551816 0.074008 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.553356 0.466075 0.094743 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.664339 0.474756 0.066728 0.089 Uiso 1 1 calc GR . . . .
C19 C 0.4003(6) 0.6370(5) 0.2442(4) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.350092 0.611482 0.271120 0.043 Uiso 1 1 calc R . . . .
C20 C 0.4029(7) 0.5832(6) 0.1811(5) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.452514 0.606986 0.153584 0.051 Uiso 1 1 calc R . . . .
H20B H 0.432474 0.530327 0.197234 0.051 Uiso 1 1 calc R . . . .
C21 C 0.2889(8) 0.5727(7) 0.1356(6) 0.058(3) Uani 1 1 d . . . . .
H21A H 0.295159 0.540602 0.094874 0.070 Uiso 1 1 calc R . . . .
H21B H 0.241703 0.543257 0.161545 0.070 Uiso 1 1 calc R . . . .
C22 C 0.2353(8) 0.6521(7) 0.1121(5) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.159196 0.642631 0.087306 0.071 Uiso 1 1 calc R . . . .
H22B H 0.275554 0.677589 0.079717 0.071 Uiso 1 1 calc R . . . .
C23 C 0.2342(7) 0.7085(7) 0.1728(5) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.184011 0.687166 0.201125 0.066 Uiso 1 1 calc R . . . .
H23B H 0.206275 0.761220 0.155122 0.066 Uiso 1 1 calc R . . . .
C24 C 0.3493(7) 0.7183(6) 0.2178(5) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.344729 0.752694 0.257508 0.061 Uiso 1 1 calc R . . . .
H24B H 0.397350 0.744948 0.190739 0.061 Uiso 1 1 calc R . . . .
C25 C 0.5734(6) 0.5470(5) 0.3360(4) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.564642 0.511914 0.294640 0.042 Uiso 1 1 calc R . . . .
C26 C 0.4989(7) 0.5115(5) 0.3814(5) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.422022 0.512407 0.355966 0.054 Uiso 1 1 calc R . . . .
H26B H 0.503781 0.544535 0.423130 0.054 Uiso 1 1 calc R . . . .
C27 C 0.5322(8) 0.4245(6) 0.4026(5) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.485339 0.404342 0.433583 0.061 Uiso 1 1 calc R . . . .
H27B H 0.520134 0.390341 0.361239 0.061 Uiso 1 1 calc R . . . .
C28 C 0.6516(8) 0.4195(6) 0.4389(5) 0.051(3) Uani 1 1 d . . . . .
H28A H 0.671523 0.363252 0.449796 0.061 Uiso 1 1 calc R . . . .
H28B H 0.662521 0.449586 0.482524 0.061 Uiso 1 1 calc R . . . .
C29 C 0.7253(8) 0.4537(6) 0.3933(5) 0.052(3) Uani 1 1 d . . . . .
H29A H 0.718650 0.420666 0.351469 0.063 Uiso 1 1 calc R . . . .
H29B H 0.802436 0.451393 0.418248 0.063 Uiso 1 1 calc R . . . .
C30 C 0.6957(7) 0.5406(6) 0.3723(5) 0.044(2) Uani 1 1 d . . . . .
H30A H 0.742571 0.559553 0.340944 0.053 Uiso 1 1 calc R . . . .
H30B H 0.709436 0.574943 0.413643 0.053 Uiso 1 1 calc R . . . .
C31 C 0.5018(6) 0.7120(5) 0.3744(4) 0.0340(19) Uani 1 1 d . . . . .
H31 H 0.490764 0.766598 0.354149 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3934(7) 0.6961(5) 0.4019(5) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.330694 0.690472 0.362835 0.047 Uiso 1 1 calc R . . . .
H32B H 0.400586 0.646200 0.428885 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3740(8) 0.7660(6) 0.4470(5) 0.048(2) Uani 1 1 d . . . . .
H33A H 0.308362 0.754737 0.466307 0.058 Uiso 1 1 calc R . . . .
H33B H 0.358612 0.814224 0.418063 0.058 Uiso 1 1 calc R . . . .
C34 C 0.4707(8) 0.7833(7) 0.5063(5) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.479240 0.738634 0.539428 0.063 Uiso 1 1 calc R . . . .
H34B H 0.455221 0.832084 0.530547 0.063 Uiso 1 1 calc R . . . .
C35 C 0.5787(8) 0.7945(6) 0.4801(5) 0.050(2) Uani 1 1 d . . . . .
H35A H 0.640509 0.799766 0.519789 0.060 Uiso 1 1 calc R . . . .
H35B H 0.574445 0.843976 0.452688 0.060 Uiso 1 1 calc R . . . .
C36 C 0.5997(7) 0.7221(6) 0.4350(5) 0.043(2) Uani 1 1 d . . . . .
H36A H 0.667408 0.731230 0.417290 0.051 Uiso 1 1 calc R . . . .
H36B H 0.609512 0.673095 0.463135 0.051 Uiso 1 1 calc R . . . .
B1 B 0.7612(8) 0.6450(7) 0.2081(6) 0.041(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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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 100.60(6) . . ?
P1 Pt1 P2 160.38(8) . . ?
P2 Pt1 Br1 95.87(6) . . ?
B1 Pt1 Br1 150.2(3) . . ?
B1 Pt1 P1 52.4(3) . . ?
B1 Pt1 P2 113.3(3) . . ?
C1 P1 Pt1 113.5(3) . . ?
C1 P1 C7 116.3(6) . . ?
C1 P1 B1 117.9(4) . . ?
C7 P1 Pt1 119.9(5) . . ?
C7 P1 B1 118.8(7) . . ?
C7A P1 Pt1 121.5(7) . . ?
C7A P1 C1 102.4(7) . . ?
C7A P1 B1 136.4(8) . . ?
B1 P1 Pt1 57.6(3) . . ?
C19 P2 Pt1 116.9(3) . . ?
C19 P2 C25 104.3(4) . . ?
C19 P2 C31 103.5(4) . . ?
C25 P2 Pt1 115.1(3) . . ?
C31 P2 Pt1 107.3(3) . . ?
C31 P2 C25 108.9(4) . . ?
C16 N1 C13 114.7(7) . . ?
B1 N1 C13 124.7(7) . . ?
B1 N1 C16 120.5(7) . . ?
P1 C1 H1 108.1 . . ?
C2 C1 P1 110.6(6) . . ?
C2 C1 H1 108.1 . . ?
C2 C1 C6 108.9(8) . . ?
C6 C1 P1 112.9(7) . . ?
C6 C1 H1 108.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.5(8) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.5(10) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.6(10) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.6(10) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 C1 112.1(10) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
P1 C7 H7 106.7 . . ?
C8 C7 P1 111.3(11) . . ?
C8 C7 H7 106.7 . . ?
C12 C7 P1 114.0(11) . . ?
C12 C7 H7 106.7 . . ?
C12 C7 C8 110.9(12) . . ?
P1 C7A H7A 107.3 . . ?
C8A C7A P1 115.9(15) . . ?
C8A C7A H7A 107.3 . . ?
C8A C7A C12A 111.9(16) . . ?
C12A C7A P1 106.9(13) . . ?
C12A C7A H7A 107.3 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.4(12) . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7A C8A H8AA 109.8 . . ?
C7A C8A H8AB 109.8 . . ?
C7A C8A C9A 109.4(17) . . ?
H8AA C8A H8AB 108.2 . . ?
C9A C8A H8AA 109.8 . . ?
C9A C8A H8AB 109.8 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 116.0(15) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8A C9A H9AA 109.3 . . ?
C8A C9A H9AB 109.3 . . ?
C8A C9A C10A 111.4(18) . . ?
H9AA C9A H9AB 108.0 . . ?
C10A C9A H9AA 109.3 . . ?
C10A C9A H9AB 109.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.8(14) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9A C10A H10C 109.7 . . ?
C9A C10A H10D 109.7 . . ?
H10C C10A H10D 108.2 . . ?
C11A C10A C9A 109.9(17) . . ?
C11A C10A H10C 109.7 . . ?
C11A C10A H10D 109.7 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.1(14) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10A C11A H11C 109.2 . . ?
C10A C11A H11D 109.2 . . ?
C10A C11A C12A 112.0(17) . . ?
H11C C11A H11D 107.9 . . ?
C12A C11A H11C 109.2 . . ?
C12A C11A H11D 109.2 . . ?
C7 C12 C11 111.6(13) . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C7A C12A H12C 109.7 . . ?
C7A C12A H12D 109.7 . . ?
C11A C12A C7A 109.7(14) . . ?
C11A C12A H12C 109.7 . . ?
C11A C12A H12D 109.7 . . ?
H12C C12A H12D 108.2 . . ?
N1 C13 H13 106.5 . . ?
N1 C13 C14 112.1(8) . . ?
N1 C13 C15 111.4(8) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C15 113.3(9) . . ?
C15 C13 H13 106.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16 106.1 . . ?
N1 C16 C17 112.9(8) . . ?
N1 C16 C18 112.4(8) . . ?
C17 C16 H16 106.1 . . ?
C17 C16 C18 112.6(9) . . ?
C18 C16 H16 106.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19 107.4 . . ?
C20 C19 P2 114.4(6) . . ?
C20 C19 H19 107.4 . . ?
C20 C19 C24 108.3(7) . . ?
C24 C19 P2 111.5(6) . . ?
C24 C19 H19 107.4 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.1(8) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.2(9) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.8(8) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.5(8) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C23 C24 C19 112.0(8) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
P2 C25 H25 106.0 . . ?
C26 C25 P2 114.9(6) . . ?
C26 C25 H25 106.0 . . ?
C26 C25 C30 110.7(7) . . ?
C30 C25 P2 112.6(6) . . ?
C30 C25 H25 106.0 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 C27 111.3(8) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.3(8) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.4(8) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.1(8) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C25 C30 H30A 109.6 . . ?
C25 C30 H30B 109.6 . . ?
C29 C30 C25 110.5(8) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
P2 C31 H31 103.7 . . ?
C32 C31 P2 120.2(6) . . ?
C32 C31 H31 103.7 . . ?
C36 C31 P2 113.2(6) . . ?
C36 C31 H31 103.7 . . ?
C36 C31 C32 110.3(7) . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 C31 108.8(7) . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.8(8) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.5(7) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 C36 110.9(8) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C31 C36 C35 109.6(7) . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
P1 B1 Pt1 70.1(4) . . ?
N1 B1 Pt1 148.7(7) . . ?
N1 B1 P1 140.7(7) . . ?
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 2.5944(11) . ?
Pt1 P1 2.270(2) . ?
Pt1 P2 2.340(2) . ?
Pt1 B1 2.038(11) . ?
P1 C1 1.839(10) . ?
P1 C7 1.868(13) . ?
P1 C7A 1.832(15) . ?
P1 B1 1.913(11) . ?
P2 C19 1.834(8) . ?
P2 C25 1.862(8) . ?
P2 C31 1.857(8) . ?
N1 C13 1.507(10) . ?
N1 C16 1.490(11) . ?
N1 B1 1.368(13) . ?
C1 H1 0.9900 . ?
C1 C2 1.528(13) . ?
C1 C6 1.539(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.531(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.518(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.510(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.516(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9900 . ?
C7 C8 1.566(19) . ?
C7 C12 1.51(2) . ?
C7A H7A 0.9900 . ?
C7A C8A 1.51(2) . ?
C7A C12A 1.55(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.54(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A C9A 1.53(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.47(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A C10A 1.55(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.54(2) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A C11A 1.47(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.54(2) . ?
C11A H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A C12A 1.53(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C13 H13 0.9900 . ?
C13 C14 1.507(13) . ?
C13 C15 1.520(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16 0.9900 . ?
C16 C17 1.508(14) . ?
C16 C18 1.521(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19 0.9900 . ?
C19 C20 1.536(12) . ?
C19 C24 1.537(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.519(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C22 1.507(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C23 1.522(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.524(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9900 . ?
C25 C26 1.525(11) . ?
C25 C30 1.539(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.539(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C28 1.505(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.512(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.527(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31 0.9900 . ?
C31 C32 1.564(10) . ?
C31 C36 1.526(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.511(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.518(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.536(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.548(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
