#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:46:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134219.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_7134219
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         'C66 H97 B2 Br2 N2 P3 Pt2'
_chemical_formula_sum            'C66 H97 B2 Br2 N2 P3 Pt2'
_chemical_formula_weight         1582.98
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-12
_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                 112.643(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9051(7)
_cell_length_b                   13.8819(4)
_cell_length_c                   19.7934(9)
_cell_measurement_reflns_used    20281
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.23
_cell_volume                     4033.4(3)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_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      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
 439 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24339
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    4.547
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   multi-scan
_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. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.990
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details
;
 Flack x determined using 2678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12599
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0618
_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)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.592
_reflns_number_gt                9546
_reflns_number_total             12599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06268j2.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7134213--7134220.cif.'
_cod_database_code               7134219
_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
2. Restrained distances
 P1-C25 \\sim P1-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A \\sim C25-C30 \\sim C25A-C30A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A \\sim C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A \\sim C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 P1-C26 \\sim P1-C26A
 with sigma of 0.04
 P1-C30 \\sim P1-C30A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C25-C29 \\sim C25A-C29A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N2 \\sim B2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C35 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C56 \\sim C57: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C25A(0.5) C26A(0.5) H26A(0.5) C27A(0.5)
 H27A(0.5) C28A(0.5) H28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19), C49(H49), C55(H55), C61(H61)
5.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), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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 0.55630(5) 0.70192(5) 0.59190(4) 0.0201(2) Uani 1 1 d . . . . .
Pt2 Pt 0.39055(5) 0.62328(5) 0.55196(4) 0.0200(2) Uani 1 1 d . . . . .
Br1 Br 0.66971(16) 0.74834(16) 0.76580(11) 0.0281(5) Uani 1 1 d . . . . .
Br2 Br 0.60604(15) 0.74146(15) 0.44973(11) 0.0267(5) Uani 1 1 d . . . . .
P1 P 0.4238(4) 0.7738(4) 0.5965(3) 0.0245(13) Uani 1 1 d D . . . .
P2 P 0.5124(4) 0.5425(4) 0.5508(3) 0.0204(12) Uani 1 1 d . . . . .
P3 P 0.2497(4) 0.5616(4) 0.5090(3) 0.0228(12) Uani 1 1 d . . . . .
N1 N 0.6663(12) 0.8977(14) 0.6602(10) 0.031(5) Uani 1 1 d . . . . .
N2 N 0.7476(12) 0.6511(12) 0.5786(9) 0.025(4) Uani 1 1 d . U . . .
C1 C 0.7276(16) 0.9624(16) 0.7207(12) 0.032(5) Uani 1 1 d . U . . .
H1 H 0.736908 1.021186 0.695176 0.038 Uiso 1 1 calc R . . . .
C2 C 0.8237(17) 0.9202(19) 0.7610(13) 0.042(5) Uani 1 1 d . U . . .
H2A H 0.819483 0.860424 0.786828 0.050 Uiso 1 1 calc R . . . .
H2B H 0.850881 0.903769 0.725168 0.050 Uiso 1 1 calc R . . . .
C3 C 0.885(2) 0.993(2) 0.8164(13) 0.050(5) Uani 1 1 d . U . . .
H3A H 0.897899 1.047582 0.789658 0.060 Uiso 1 1 calc R . . . .
H3B H 0.943086 0.962124 0.846306 0.060 Uiso 1 1 calc R . . . .
C4 C 0.8397(18) 1.033(2) 0.8681(13) 0.050(6) Uani 1 1 d . U . . .
H4A H 0.834593 0.980964 0.900234 0.059 Uiso 1 1 calc R . . . .
H4B H 0.878947 1.084388 0.899571 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7495(18) 1.0727(18) 0.8264(13) 0.044(6) Uani 1 1 d . . . . .
H5A H 0.755536 1.129775 0.798612 0.052 Uiso 1 1 calc R . . . .
H5B H 0.721359 1.093883 0.860625 0.052 Uiso 1 1 calc R . . . .
C6 C 0.6878(17) 0.9987(17) 0.7733(13) 0.038(6) Uani 1 1 d . . . . .
H6A H 0.678149 0.943696 0.801380 0.046 Uiso 1 1 calc R . . . .
H6B H 0.627704 1.028342 0.745536 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6392(16) 0.9444(18) 0.5870(12) 0.035(6) Uani 1 1 d . . . . .
H7 H 0.598753 0.897615 0.550504 0.042 Uiso 1 1 calc R . . . .
C8 C 0.5811(16) 1.0376(15) 0.5809(13) 0.034(6) Uani 1 1 d . . . . .
H8A H 0.525904 1.020853 0.590092 0.040 Uiso 1 1 calc R . . . .
H8B H 0.617039 1.084277 0.618845 0.040 Uiso 1 1 calc R . . . .
C9 C 0.5522(19) 1.0852(15) 0.5037(13) 0.043(7) Uani 1 1 d . . . . .
H9A H 0.510789 1.041413 0.466121 0.051 Uiso 1 1 calc R . . . .
H9B H 0.519147 1.145935 0.502612 0.051 Uiso 1 1 calc R . . . .
C10 C 0.635(2) 1.1056(18) 0.4870(14) 0.052(8) Uani 1 1 d . . . . .
H10A H 0.675699 1.149850 0.524399 0.063 Uiso 1 1 calc R . . . .
H10B H 0.615796 1.137578 0.438696 0.063 Uiso 1 1 calc R . . . .
C11 C 0.685(2) 1.013(2) 0.4863(14) 0.069(11) Uani 1 1 d . . . . .
H11A H 0.737050 1.026814 0.472734 0.083 Uiso 1 1 calc R . . . .
H11B H 0.643185 0.968262 0.449350 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7193(18) 0.9639(18) 0.5648(13) 0.041(6) Uani 1 1 d . . . . .
H12A H 0.750547 0.902562 0.563784 0.049 Uiso 1 1 calc R . . . .
H12B H 0.763510 1.006873 0.601228 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7880(15) 0.6113(18) 0.6541(11) 0.033(6) Uani 1 1 d . . . . .
H13 H 0.740061 0.620275 0.674660 0.040 Uiso 1 1 calc R . . . .
C14 C 0.8679(17) 0.669(2) 0.7028(13) 0.043(6) Uani 1 1 d . . . . .
H14A H 0.917324 0.667357 0.684174 0.052 Uiso 1 1 calc R . . . .
H14B H 0.849567 0.737452 0.703704 0.052 Uiso 1 1 calc R . . . .
C15 C 0.900(2) 0.628(3) 0.7783(12) 0.068(10) Uani 1 1 d . . . . .
H15A H 0.851053 0.634014 0.796925 0.082 Uiso 1 1 calc R . . . .
H15B H 0.952743 0.666261 0.810719 0.082 Uiso 1 1 calc R . . . .
C16 C 0.9287(19) 0.524(2) 0.7837(12) 0.053(8) Uani 1 1 d . . . . .
H16A H 0.951966 0.502218 0.835313 0.064 Uiso 1 1 calc R . . . .
H16B H 0.977603 0.515323 0.764847 0.064 Uiso 1 1 calc R . . . .
C17 C 0.8453(17) 0.466(2) 0.7381(13) 0.051(8) Uani 1 1 d . . . . .
H17A H 0.798146 0.472055 0.758951 0.061 Uiso 1 1 calc R . . . .
H17B H 0.861951 0.396761 0.739588 0.061 Uiso 1 1 calc R . . . .
C18 C 0.8072(16) 0.5007(16) 0.6589(12) 0.034(6) Uani 1 1 d . . . . .
H18A H 0.749932 0.465803 0.631116 0.041 Uiso 1 1 calc R . . . .
H18B H 0.851280 0.486073 0.636091 0.041 Uiso 1 1 calc R . . . .
C19 C 0.8102(14) 0.6445(15) 0.5393(12) 0.028(5) Uani 1 1 d . . . . .
H19 H 0.867294 0.615193 0.575333 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8406(17) 0.7367(16) 0.5144(13) 0.033(5) Uani 1 1 d . . . . .
H20A H 0.786795 0.769175 0.477900 0.040 Uiso 1 1 calc R . . . .
H20B H 0.867169 0.780465 0.556823 0.040 Uiso 1 1 calc R . . . .
C21 C 0.9074(15) 0.7193(15) 0.4822(11) 0.027(5) Uani 1 1 d . . . . .
H21A H 0.963123 0.691215 0.519574 0.032 Uiso 1 1 calc R . . . .
H21B H 0.924202 0.781222 0.465897 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8691(15) 0.6493(16) 0.4156(11) 0.029(5) Uani 1 1 d . . . . .
H22A H 0.815257 0.679074 0.377223 0.035 Uiso 1 1 calc R . . . .
H22B H 0.915889 0.638993 0.394805 0.035 Uiso 1 1 calc R . . . .
C23 C 0.8425(16) 0.5545(18) 0.4369(13) 0.037(6) Uani 1 1 d . . . . .
H23A H 0.897389 0.521142 0.471197 0.045 Uiso 1 1 calc R . . . .
H23B H 0.814791 0.513614 0.392903 0.045 Uiso 1 1 calc R . . . .
C24 C 0.7741(15) 0.5694(15) 0.4737(10) 0.027(5) Uani 1 1 d . . . . .
H24A H 0.762436 0.506832 0.492455 0.032 Uiso 1 1 calc R . . . .
H24B H 0.715686 0.592820 0.436736 0.032 Uiso 1 1 calc R . . . .
C25 C 0.417(4) 0.797(4) 0.687(2) 0.042(17) Uiso 0.5 1 d D . P A 1
C26 C 0.367(4) 0.740(3) 0.715(2) 0.035(14) Uiso 0.5 1 d D . P A 1
H26 H 0.333655 0.686268 0.687846 0.042 Uiso 0.5 1 calc R . P A 1
C27 C 0.365(3) 0.761(3) 0.7796(18) 0.026(10) Uiso 0.5 1 d D . P A 1
H27 H 0.335973 0.716935 0.800943 0.031 Uiso 0.5 1 calc R . P A 1
C28 C 0.401(3) 0.841(4) 0.815(2) 0.038(13) Uiso 0.5 1 d D . P A 1
H28 H 0.396500 0.852649 0.861212 0.045 Uiso 0.5 1 calc R . P A 1
C29 C 0.446(3) 0.908(4) 0.789(2) 0.034(12) Uiso 0.5 1 d D . P A 1
H29 H 0.466437 0.967813 0.812626 0.041 Uiso 0.5 1 calc R . P A 1
C30 C 0.457(3) 0.880(3) 0.726(2) 0.036(12) Uiso 0.5 1 d D . P A 1
H30 H 0.494007 0.919030 0.708942 0.043 Uiso 0.5 1 calc R . P A 1
C31 C 0.3768(18) 0.8698(17) 0.5292(13) 0.041(7) Uani 1 1 d . . . . .
C32 C 0.3942(16) 0.8678(16) 0.4662(12) 0.032(5) Uani 1 1 d . . . . .
H32 H 0.435465 0.821445 0.461314 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3533(19) 0.9306(18) 0.4111(18) 0.053(8) Uani 1 1 d . . . . .
H33 H 0.369336 0.930130 0.369556 0.064 Uiso 1 1 calc R . . . .
C34 C 0.291(2) 0.9939(17) 0.4136(16) 0.052(8) Uani 1 1 d . . . . .
H34 H 0.259898 1.035487 0.373557 0.063 Uiso 1 1 calc R . . . .
C35 C 0.273(2) 0.9964(18) 0.4748(19) 0.061(7) Uani 1 1 d . U . . .
H35 H 0.228730 1.041529 0.476550 0.074 Uiso 1 1 calc R . . . .
C36 C 0.3138(19) 0.9378(17) 0.5355(18) 0.053(7) Uani 1 1 d . U . . .
H36 H 0.300611 0.942911 0.578270 0.064 Uiso 1 1 calc R . . . .
C37 C 0.5597(14) 0.4540(14) 0.6227(11) 0.020(4) Uani 1 1 d . . . . .
C38 C 0.5966(16) 0.4875(16) 0.6965(12) 0.031(6) Uani 1 1 d . . . . .
H38 H 0.600474 0.554863 0.705577 0.038 Uiso 1 1 calc R . . . .
C39 C 0.6263(18) 0.4256(16) 0.7544(13) 0.039(6) Uani 1 1 d . . . . .
H39 H 0.652328 0.450408 0.802750 0.047 Uiso 1 1 calc R . . . .
C40 C 0.6188(17) 0.3242(19) 0.7432(12) 0.039(6) Uani 1 1 d . . . . .
H40 H 0.638752 0.280243 0.783075 0.047 Uiso 1 1 calc R . . . .
C41 C 0.5802(18) 0.2919(16) 0.6696(13) 0.038(6) Uani 1 1 d . . . . .
H41 H 0.574433 0.224744 0.659800 0.046 Uiso 1 1 calc R . . . .
C42 C 0.5504(16) 0.3572(15) 0.6111(12) 0.029(5) Uani 1 1 d . . . . .
H42 H 0.523148 0.333514 0.562460 0.035 Uiso 1 1 calc R . . . .
C43 C 0.5237(15) 0.4907(16) 0.4715(11) 0.026(5) Uani 1 1 d . . . . .
C44 C 0.5874(14) 0.4204(16) 0.4740(11) 0.028(5) Uani 1 1 d . . . . .
H44 H 0.628198 0.397455 0.520262 0.034 Uiso 1 1 calc R . . . .
C45 C 0.5933(16) 0.3811(18) 0.4081(12) 0.035(6) Uani 1 1 d . . . . .
H45 H 0.635740 0.332369 0.409279 0.042 Uiso 1 1 calc R . . . .
C46 C 0.5312(17) 0.4208(17) 0.3419(12) 0.037(6) Uani 1 1 d . . . . .
H46 H 0.530908 0.395909 0.297123 0.044 Uiso 1 1 calc R . . . .
C47 C 0.4708(17) 0.494(2) 0.3389(12) 0.046(7) Uani 1 1 d . . . . .
H47 H 0.434232 0.521669 0.293063 0.055 Uiso 1 1 calc R . . . .
C48 C 0.4633(16) 0.5267(18) 0.4018(10) 0.035(6) Uani 1 1 d . . . . .
H48 H 0.418301 0.573187 0.399100 0.042 Uiso 1 1 calc R . . . .
C49 C 0.2443(16) 0.4464(16) 0.4574(13) 0.035(6) Uani 1 1 d . . . . .
H49 H 0.280529 0.460483 0.427041 0.042 Uiso 1 1 calc R . . . .
C50 C 0.298(2) 0.3685(16) 0.5095(16) 0.053(8) Uani 1 1 d . . . . .
H50A H 0.264494 0.343893 0.538742 0.064 Uiso 1 1 calc R . . . .
H50B H 0.357834 0.393796 0.543266 0.064 Uiso 1 1 calc R . . . .
C51 C 0.3123(19) 0.2848(17) 0.4590(17) 0.053(8) Uani 1 1 d . . . . .
H51A H 0.350392 0.309521 0.433336 0.064 Uiso 1 1 calc R . . . .
H51B H 0.345066 0.230361 0.490361 0.064 Uiso 1 1 calc R . . . .
C52 C 0.227(2) 0.251(2) 0.4059(17) 0.062(9) Uani 1 1 d . . . . .
H52A H 0.192045 0.219116 0.431430 0.074 Uiso 1 1 calc R . . . .
H52B H 0.239265 0.202320 0.374068 0.074 Uiso 1 1 calc R . . . .
C53 C 0.171(2) 0.332(2) 0.3589(18) 0.071(10) Uani 1 1 d . . . . .
H53A H 0.202774 0.358135 0.328466 0.085 Uiso 1 1 calc R . . . .
H53B H 0.111501 0.306540 0.325555 0.085 Uiso 1 1 calc R . . . .
C54 C 0.1551(19) 0.4134(19) 0.4037(16) 0.052(7) Uani 1 1 d . . . . .
H54A H 0.123406 0.467412 0.371143 0.062 Uiso 1 1 calc R . . . .
H54B H 0.116454 0.390659 0.429434 0.062 Uiso 1 1 calc R . . . .
C55 C 0.2012(15) 0.5498(19) 0.5778(12) 0.037(6) Uani 1 1 d . . . . .
H55 H 0.197055 0.616673 0.594976 0.044 Uiso 1 1 calc R . . . .
C56 C 0.2673(19) 0.494(3) 0.6468(15) 0.077(9) Uani 1 1 d . U . . .
H56A H 0.330046 0.519292 0.663039 0.093 Uiso 1 1 calc R . . . .
H56B H 0.268333 0.424048 0.635899 0.093 Uiso 1 1 calc R . . . .
C57 C 0.2265(19) 0.510(3) 0.7078(15) 0.078(9) Uani 1 1 d . U . . .
H57A H 0.268690 0.483836 0.755095 0.094 Uiso 1 1 calc R . . . .
H57B H 0.219768 0.580353 0.714129 0.094 Uiso 1 1 calc R . . . .
C58 C 0.132(2) 0.460(3) 0.6844(18) 0.086(12) Uani 1 1 d . . . . .
H58A H 0.136683 0.390619 0.674879 0.104 Uiso 1 1 calc R . . . .
H58B H 0.107092 0.466636 0.723117 0.104 Uiso 1 1 calc R . . . .
C59 C 0.070(2) 0.512(3) 0.6138(16) 0.073(10) Uani 1 1 d . . . . .
H59A H 0.008368 0.483870 0.596195 0.088 Uiso 1 1 calc R . . . .
H59B H 0.065006 0.581048 0.625064 0.088 Uiso 1 1 calc R . . . .
C60 C 0.1052(19) 0.506(2) 0.5561(14) 0.054(8) Uani 1 1 d . . . . .
H60A H 0.062787 0.539353 0.512033 0.065 Uiso 1 1 calc R . . . .
H60B H 0.107325 0.437165 0.543168 0.065 Uiso 1 1 calc R . . . .
C61 C 0.1675(16) 0.6365(17) 0.4387(10) 0.034(6) Uani 1 1 d . . . . .
H61 H 0.108554 0.600392 0.419845 0.040 Uiso 1 1 calc R . . . .
C62 C 0.1949(15) 0.6527(18) 0.3746(14) 0.039(6) Uani 1 1 d . . . . .
H62A H 0.202283 0.589412 0.354445 0.046 Uiso 1 1 calc R . . . .
H62B H 0.254633 0.685754 0.392045 0.046 Uiso 1 1 calc R . . . .
C63 C 0.125(2) 0.713(2) 0.3130(12) 0.055(8) Uani 1 1 d . . . . .
H63A H 0.066906 0.677135 0.291492 0.066 Uiso 1 1 calc R . . . .
H63B H 0.147972 0.724524 0.273795 0.066 Uiso 1 1 calc R . . . .
C64 C 0.106(2) 0.814(2) 0.3431(15) 0.058(8) Uani 1 1 d . . . . .
H64A H 0.162328 0.854062 0.359157 0.070 Uiso 1 1 calc R . . . .
H64B H 0.057587 0.849271 0.303751 0.070 Uiso 1 1 calc R . . . .
C65 C 0.0779(16) 0.7963(17) 0.4076(13) 0.035(5) Uani 1 1 d . . . . .
H65A H 0.018142 0.763207 0.389697 0.043 Uiso 1 1 calc R . . . .
H65B H 0.070701 0.858922 0.428697 0.043 Uiso 1 1 calc R . . . .
C66 C 0.1490(17) 0.7340(15) 0.4682(12) 0.031(5) Uani 1 1 d . . . . .
H66A H 0.206812 0.770284 0.489743 0.037 Uiso 1 1 calc R . . . .
H66B H 0.126464 0.721779 0.507649 0.037 Uiso 1 1 calc R . . . .
B1 B 0.6382(16) 0.8064(15) 0.6633(13) 0.020(5) Uani 1 1 d . . . . .
B2 B 0.6594(16) 0.6899(16) 0.5520(11) 0.020(4) Uani 1 1 d . U . . .
C25A C 0.415(3) 0.823(2) 0.6801(18) 0.018(12) Uiso 0.5 1 d D . P A 2
C26A C 0.398(4) 0.758(3) 0.7265(19) 0.028(12) Uiso 0.5 1 d D . P A 2
H26A H 0.385751 0.692019 0.712494 0.034 Uiso 0.5 1 calc R . P A 2
C27A C 0.399(3) 0.787(3) 0.7898(18) 0.029(11) Uiso 0.5 1 d D . P A 2
H27A H 0.383168 0.742783 0.819601 0.035 Uiso 0.5 1 calc R . P A 2
C28A C 0.421(3) 0.877(3) 0.8134(19) 0.021(9) Uiso 0.5 1 d D . P A 2
H28A H 0.423559 0.893137 0.860654 0.025 Uiso 0.5 1 calc R . P A 2
C29A C 0.441(4) 0.947(4) 0.772(2) 0.057(17) Uiso 0.5 1 d D . P A 2
H29A H 0.454002 1.011794 0.788170 0.068 Uiso 0.5 1 calc R . P A 2
C30A C 0.440(3) 0.917(3) 0.705(2) 0.027(11) Uiso 0.5 1 d D . P A 2
H30A H 0.456769 0.960544 0.675454 0.033 Uiso 0.5 1 calc R . P A 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 3 0.0200
4 1 1 0.0030
-5 -1 -1 0.0140
3 -5 -2 0.0260
-3 -2 8 0.0320
2 3 -7 0.0390
1 0 -2 0.0440
-1 -6 7 0.0360
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 Pt2 52.59(13) . . ?
P1 Pt1 P2 104.97(19) . . ?
P2 Pt1 Pt2 52.47(14) . . ?
B1 Pt1 Pt2 140.2(6) . . ?
B1 Pt1 P1 90.8(7) . . ?
B1 Pt1 P2 154.7(7) . . ?
B2 Pt1 Pt2 133.3(6) . . ?
B2 Pt1 P1 153.1(6) . . ?
B2 Pt1 P2 88.0(6) . . ?
B2 Pt1 B1 86.3(9) . . ?
P1 Pt2 Pt1 56.58(15) . . ?
P2 Pt2 Pt1 56.71(14) . . ?
P2 Pt2 P1 113.2(2) . . ?
P3 Pt2 Pt1 175.18(14) . . ?
P3 Pt2 P1 123.7(2) . . ?
P3 Pt2 P2 123.1(2) . . ?
Pt2 P1 Pt1 70.84(16) . . ?
C25 P1 Pt1 119(2) . . ?
C25 P1 Pt2 116.5(13) . . ?
C31 P1 Pt1 113.6(10) . . ?
C31 P1 Pt2 115.0(7) . . ?
C31 P1 C25 115(2) . . ?
C31 P1 C25A 103.5(16) . . ?
C25A P1 Pt1 124.5(16) . . ?
C25A P1 Pt2 127.5(11) . . ?
Pt2 P2 Pt1 70.82(16) . . ?
C37 P2 Pt1 112.7(7) . . ?
C37 P2 Pt2 115.4(7) . . ?
C43 P2 Pt1 123.9(8) . . ?
C43 P2 Pt2 125.8(8) . . ?
C43 P2 C37 105.3(10) . . ?
C49 P3 Pt2 111.2(8) . . ?
C55 P3 Pt2 113.7(8) . . ?
C55 P3 C49 112.7(12) . . ?
C55 P3 C61 103.7(10) . . ?
C61 P3 Pt2 113.0(9) . . ?
C61 P3 C49 101.7(10) . . ?
C7 N1 C1 111.5(17) . . ?
B1 N1 C1 130.1(19) . . ?
B1 N1 C7 118.3(18) . . ?
C19 N2 C13 112.7(16) . . ?
B2 N2 C13 120.1(17) . . ?
B2 N2 C19 127.1(16) . . ?
N1 C1 C2 113.1(18) . . ?
C6 C1 N1 115.7(19) . . ?
C6 C1 C2 111.5(19) . . ?
C3 C2 C1 110(2) . . ?
C2 C3 C4 113(2) . . ?
C5 C4 C3 111(2) . . ?
C4 C5 C6 112(2) . . ?
C1 C6 C5 112(2) . . ?
N1 C7 C8 112.0(19) . . ?
N1 C7 C12 113.3(18) . . ?
C12 C7 C8 111.4(19) . . ?
C9 C8 C7 111.5(19) . . ?
C10 C9 C8 110(2) . . ?
C9 C10 C11 110(2) . . ?
C10 C11 C12 110(2) . . ?
C7 C12 C11 110(2) . . ?
N2 C13 C14 112(2) . . ?
N2 C13 C18 115.1(18) . . ?
C14 C13 C18 113(2) . . ?
C15 C14 C13 108(2) . . ?
C14 C15 C16 115(2) . . ?
C15 C16 C17 107(2) . . ?
C16 C17 C18 111(2) . . ?
C17 C18 C13 111(2) . . ?
N2 C19 C20 118.7(17) . . ?
N2 C19 C24 111.4(17) . . ?
C20 C19 C24 110.4(18) . . ?
C21 C20 C19 112.3(18) . . ?
C20 C21 C22 111.1(18) . . ?
C23 C22 C21 111.8(17) . . ?
C22 C23 C24 110.1(18) . . ?
C23 C24 C19 112.0(18) . . ?
C26 C25 P1 123(2) . . ?
C26 C25 C30 117(3) . . ?
C30 C25 P1 120(2) . . ?
C27 C26 C25 120(4) . . ?
C28 C27 C26 122(4) . . ?
C27 C28 C29 123(3) . . ?
C28 C29 C30 115(4) . . ?
C29 C30 C25 123(3) . . ?
C32 C31 P1 118.5(19) . . ?
C32 C31 C36 119(2) . . ?
C36 C31 P1 122(2) . . ?
C33 C32 C31 121(2) . . ?
C34 C33 C32 122(3) . . ?
C33 C34 C35 118(3) . . ?
C34 C35 C36 125(3) . . ?
C35 C36 C31 115(3) . . ?
C38 C37 P2 117.8(16) . . ?
C42 C37 P2 123.5(17) . . ?
C42 C37 C38 118.0(19) . . ?
C39 C38 C37 122(2) . . ?
C38 C39 C40 121(2) . . ?
C41 C40 C39 117(2) . . ?
C42 C41 C40 121(2) . . ?
C37 C42 C41 121(2) . . ?
C44 C43 P2 124.4(17) . . ?
C44 C43 C48 119(2) . . ?
C48 C43 P2 116.5(17) . . ?
C43 C44 C45 122(2) . . ?
C46 C45 C44 115(2) . . ?
C47 C46 C45 123(2) . . ?
C48 C47 C46 120(2) . . ?
C47 C48 C43 120(2) . . ?
C50 C49 P3 110.1(17) . . ?
C54 C49 P3 118.9(17) . . ?
C54 C49 C50 114(2) . . ?
C49 C50 C51 106(2) . . ?
C52 C51 C50 112(2) . . ?
C51 C52 C53 112(3) . . ?
C54 C53 C52 113(3) . . ?
C49 C54 C53 109(2) . . ?
C56 C55 P3 111.2(17) . . ?
C60 C55 P3 119.2(18) . . ?
C60 C55 C56 108(2) . . ?
C55 C56 C57 105(2) . . ?
C58 C57 C56 110(3) . . ?
C59 C58 C57 105(2) . . ?
C60 C59 C58 112(3) . . ?
C59 C60 C55 113(2) . . ?
C62 C61 P3 111.8(15) . . ?
C62 C61 C66 110(2) . . ?
C66 C61 P3 113.3(14) . . ?
C61 C62 C63 113.0(19) . . ?
C62 C63 C64 111(2) . . ?
C65 C64 C63 109(2) . . ?
C64 C65 C66 112(2) . . ?
C61 C66 C65 112.5(18) . . ?
Br1 B1 Pt1 104.3(9) . . ?
N1 B1 Pt1 138.5(17) . . ?
N1 B1 Br1 116.9(16) . . ?
Br2 B2 Pt1 105.4(10) . . ?
N2 B2 Pt1 135.1(14) . . ?
N2 B2 Br2 119.3(15) . . ?
C26A C25A P1 117(2) . . ?
C30A C25A P1 124(2) . . ?
C30A C25A C26A 118(3) . . ?
C27A C26A C25A 120(3) . . ?
C26A C27A C28A 122(4) . . ?
C27A C28A C29A 123(3) . . ?
C30A C29A C28A 115(4) . . ?
C29A C30A C25A 121(3) . . ?
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 Pt2 2.6762(11) . ?
Pt1 P1 2.365(6) . ?
Pt1 P2 2.369(5) . ?
Pt1 B1 2.09(2) . ?
Pt1 B2 2.08(2) . ?
Pt2 P1 2.250(5) . ?
Pt2 P2 2.247(6) . ?
Pt2 P3 2.238(5) . ?
Br1 B1 2.06(2) . ?
Br2 B2 2.00(2) . ?
P1 C25 1.86(3) . ?
P1 C31 1.83(2) . ?
P1 C25A 1.84(3) . ?
P2 C37 1.81(2) . ?
P2 C43 1.80(2) . ?
P3 C49 1.88(2) . ?
P3 C55 1.81(2) . ?
P3 C61 1.82(2) . ?
N1 C1 1.51(3) . ?
N1 C7 1.49(3) . ?
N1 B1 1.35(3) . ?
N2 C13 1.49(3) . ?
N2 C19 1.48(3) . ?
N2 B2 1.40(3) . ?
C1 C2 1.54(3) . ?
C1 C6 1.50(3) . ?
C2 C3 1.53(3) . ?
C3 C4 1.56(4) . ?
C4 C5 1.46(4) . ?
C5 C6 1.53(3) . ?
C7 C8 1.57(3) . ?
C7 C12 1.52(3) . ?
C8 C9 1.56(3) . ?
C9 C10 1.50(4) . ?
C10 C11 1.52(4) . ?
C11 C12 1.59(3) . ?
C13 C14 1.50(3) . ?
C13 C18 1.56(3) . ?
C14 C15 1.50(4) . ?
C15 C16 1.50(4) . ?
C16 C17 1.52(4) . ?
C17 C18 1.53(3) . ?
C19 C20 1.52(3) . ?
C19 C24 1.59(3) . ?
C20 C21 1.46(3) . ?
C21 C22 1.56(3) . ?
C22 C23 1.49(3) . ?
C23 C24 1.54(3) . ?
C25 C26 1.39(3) . ?
C25 C30 1.40(3) . ?
C26 C27 1.33(3) . ?
C27 C28 1.33(3) . ?
C28 C29 1.39(3) . ?
C29 C30 1.39(3) . ?
C31 C32 1.38(4) . ?
C31 C36 1.42(4) . ?
C32 C33 1.35(3) . ?
C33 C34 1.34(4) . ?
C34 C35 1.35(4) . ?
C35 C36 1.39(4) . ?
C37 C38 1.43(3) . ?
C37 C42 1.36(3) . ?
C38 C39 1.36(3) . ?
C39 C40 1.42(3) . ?
C40 C41 1.42(3) . ?
C41 C42 1.40(3) . ?
C43 C44 1.40(3) . ?
C43 C48 1.43(3) . ?
C44 C45 1.45(3) . ?
C45 C46 1.41(3) . ?
C46 C47 1.38(4) . ?
C47 C48 1.37(3) . ?
C49 C50 1.51(3) . ?
C49 C54 1.48(3) . ?
C50 C51 1.60(4) . ?
C51 C52 1.44(4) . ?
C52 C53 1.52(4) . ?
C53 C54 1.51(4) . ?
C55 C56 1.57(3) . ?
C55 C60 1.54(3) . ?
C56 C57 1.59(4) . ?
C57 C58 1.56(5) . ?
C58 C59 1.55(4) . ?
C59 C60 1.45(4) . ?
C61 C62 1.51(3) . ?
C61 C66 1.55(3) . ?
C62 C63 1.55(3) . ?
C63 C64 1.59(4) . ?
C64 C65 1.53(3) . ?
C65 C66 1.56(3) . ?
C25A C26A 1.39(3) . ?
C25A C30A 1.39(3) . ?
C26A C27A 1.31(3) . ?
C27A C28A 1.33(3) . ?
C28A C29A 1.39(3) . ?
C29A C30A 1.38(3) . ?
