#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:32:02 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243026.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_7243026
loop_
_publ_author_name
'Yoshida, Masaki'
'Makino, Yusuke'
'Sasaki, Toshiyuki'
'Sakamoto, Shunichi'
'Takamizawa, Satoshi'
'Kobayashi, Atsushi'
'Kato, Masako'
_publ_section_title
;
 Elastic deformability and luminescence of crystals of polyhalogenated
 platinum(ii)--bipyridine complexes
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5891
_journal_page_last               5898
_journal_paper_doi               10.1039/D1CE00459J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C10 H6 Br2 Cl2 N2 Pt, 0.333(C H4 O)'
_chemical_formula_sum            'C10.33 H7.33 Br2 Cl2 N2 O0.33 Pt'
_chemical_formula_weight         590.66
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.6290(10)
_cell_angle_beta                 98.1860(10)
_cell_angle_gamma                94.7940(10)
_cell_formula_units_Z            6
_cell_length_a                   7.45320(10)
_cell_length_b                   12.7323(2)
_cell_length_c                   22.1827(3)
_cell_measurement_reflns_used    10666
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.5520
_cell_measurement_theta_min      3.5570
_cell_volume                     2041.78(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -64.00   0.50    1.29    --  -46.37-151.00-106.00   52
  2  ω   -120.00 -94.00   0.50    5.22    --  -84.50-151.00-106.00   52
  3  ω   -134.00-107.00   0.50    5.22    --  -84.50-121.00  54.00   54
  4  ω    -76.00 -46.00   0.50    5.22    --  -84.50  19.00   0.00   60
  5  ω    -59.00 -10.00   0.50    5.22    --  -84.50  37.00   0.00   98
  6  ω    -88.00  -8.00   0.50    1.29    --  -46.37 121.00 136.00  160
  7  ω    -80.00 -55.00   0.50    1.29    --  -46.37 151.00 -62.00   50
  8  ω   -103.00 -78.00   0.50    5.22    --  -84.50 151.00 -62.00   50
  9  ω   -107.00 -82.00   0.50    5.22    --  -84.50 121.00 136.00   50
 10  ω    -29.00  62.00   0.50    1.29    --   46.37 -19.00 -30.00  182
 11  ω     89.00 116.00   0.50    1.29    --   46.37  77.00-150.00   54
 12  ω     58.00  89.00   0.50    1.29    --   46.37 151.00 -62.00   62
 13  ω     87.00 113.00   0.50    5.22    --  108.56 151.00 -62.00   52
 14  ω    143.00 176.00   0.50    5.22    --  108.56 125.00 -90.00   66
 15  ω     96.00 166.00   0.50    5.22    --  108.56  37.00  60.00  140
 16  ω    125.00 150.00   0.50    5.22    --  108.56 121.00 136.00   50
 17  ω     38.00  68.00   0.50    5.22    --  108.56 -37.00  90.00   60
 18  ω     38.00  68.00   0.50    5.22    --  108.56 -19.00  60.00   60
 19  ω     41.00  66.00   0.50    5.22    --  108.56 -57.00   0.00   50
 20  ω     83.00 118.00   0.50    5.22    --  108.56 -57.00   0.00   70
 21  ω     77.00 103.00   0.50    5.22    --  108.56 -99.00 -60.00   52
 22  ω     80.00 125.00   0.50    5.22    --  108.56-151.00-106.00   90
 23  ω     57.00 100.00   0.50    1.29    --   46.37-151.00-106.00   86
 24  ω     82.00 125.00   0.50    5.22    --  108.56 -57.00-150.00   86
 25  ω     43.00  90.00   0.50    5.22    --  108.56 -99.00 -90.00   94
 26  ω     35.00  68.00   0.50    5.22    --  108.56 -37.00 -60.00   66
 27  ω     38.00  66.00   0.50    5.22    --  108.56 -37.00   0.00   56
 28  ω     35.00  64.00   0.50    5.22    --  108.56 -37.00  60.00   58
 29  ω     44.00 122.00   0.50    5.22    --  108.56 -77.00   0.00  156
 30  ω     65.00 109.00   0.50    5.22    --  108.56-121.00  54.00   88
 31  ω     67.00  98.00   0.50    5.22    --  108.56 -99.00 120.00   62
 32  ω     38.00  76.00   0.50    5.22    --  108.56 -19.00  90.00   76
 33  ω     35.00  69.00   0.50    5.22    --  108.56 -37.00 150.00   68
 34  ω     39.00  70.00   0.50    5.22    --  108.56 -19.00 150.00   62
 35  ω     41.00  66.00   0.50    5.22    --  108.56 -37.00  30.00   50
 36  ω     36.00  61.00   0.50    5.22    --  108.56 -19.00   0.00   50
 37  ω     44.00  70.00   0.50    5.22    --  108.56 -19.00 -60.00   52
 38  ω     37.00  67.00   0.50    5.22    --  108.56 -57.00-150.00   60
 39  ω     46.00 107.00   0.50    5.22    --  108.56 -99.00-150.00  122
 40  ω     49.00  74.00   0.50    5.22    --  108.56 -19.00-150.00   50
 41  ω     39.00  68.00   0.50    5.22    --  108.56 -37.00-150.00   58
 42  ω     24.00  51.00   0.50    1.29    --   46.37  77.00-150.00   54
 43  ω     75.00 102.00   0.50    5.22    --  108.56 125.00 -90.00   54
 44  ω    -29.00  61.00   0.50    1.29    --   46.37 -19.00-120.00  180
 45  ω     36.00 112.00   0.50    5.22    --  108.56-125.00   0.00  152
 46  ω     27.00  54.00   0.50    1.29    --   46.37-121.00  54.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361791000
_diffrn_orient_matrix_UB_12      -0.1180978000
_diffrn_orient_matrix_UB_13      0.0066553000
_diffrn_orient_matrix_UB_21      -0.0149523000
_diffrn_orient_matrix_UB_22      -0.0347976000
_diffrn_orient_matrix_UB_23      -0.0706311000
_diffrn_orient_matrix_UB_31      0.2064217000
_diffrn_orient_matrix_UB_32      -0.0093887000
_diffrn_orient_matrix_UB_33      0.0076086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.849
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0395
_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)+(0.0482P)²+15.1791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7265
_reflns_number_total             8301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00459j3.cif
_cod_data_source_block           2-MeOH
_cod_depositor_comments
'Adding full bibliography for 7243022--7243026.cif.'
_cod_database_code               7243026
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H6N2Br2Cl2Pt
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C1C(H1C), C7C(H7C), C4B(H4B), C1A(H1A), C4C(H4C), C10A(H10A),
 C9C(H9C), C7A(H7A), C2A(H2A), C10C(H10C), C2B(H2B), C9A(H9A), C10B(H10B),
 C7B(H7B), C2C(H2C), C4A(H4A), C9B(H9B)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.981
_oxdiff_exptl_absorpt_empirical_full_min 0.529
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
Pt1A Pt 0.92149(4) 0.25902(3) 0.32884(2) 0.02287(9) Uani 1 1 d . . . . .
Pt1C Pt 0.76019(4) 0.60772(3) 1.00184(2) 0.02559(10) Uani 1 1 d . . . . .
Pt1B Pt 0.34834(4) 0.23063(3) 0.40043(2) 0.02340(9) Uani 1 1 d . . . . .
Br1B Br 0.31728(12) 0.35962(8) 0.49034(4) 0.0337(2) Uani 1 1 d . . . . .
Br1A Br 0.97180(14) 0.23564(8) 0.22243(5) 0.0385(2) Uani 1 1 d . . . . .
Br2A Br 0.97949(13) 0.45055(8) 0.33695(5) 0.0360(2) Uani 1 1 d . . . . .
Br1C Br 0.70791(14) 0.69106(9) 1.10287(5) 0.0435(2) Uani 1 1 d . . . . .
Br2B Br 0.26686(15) 0.09041(9) 0.45450(5) 0.0440(2) Uani 1 1 d . . . . .
Br2C Br 0.78212(15) 0.78221(8) 0.97269(6) 0.0467(3) Uani 1 1 d . . . . .
Cl1B Cl 0.6003(3) 0.55248(18) 0.22228(10) 0.0356(4) Uani 1 1 d . . . . .
Cl1A Cl 0.8069(3) -0.24113(18) 0.35654(12) 0.0419(5) Uani 1 1 d . . . . .
Cl2A Cl 0.6825(3) 0.2406(2) 0.59739(10) 0.0419(5) Uani 1 1 d . . . . .
Cl2C Cl 0.8791(4) 0.3203(2) 0.74352(11) 0.0454(6) Uani 1 1 d . . . . .
Cl1C Cl 0.6899(4) 0.1098(2) 1.03607(13) 0.0459(6) Uani 1 1 d . . . . .
Cl2B Cl 0.5267(3) -0.0650(2) 0.15216(13) 0.0485(6) Uani 1 1 d . . . . .
N2B N 0.3831(9) 0.1299(6) 0.3232(3) 0.0284(15) Uani 1 1 d . . . . .
N1B N 0.4283(8) 0.3386(6) 0.3496(3) 0.0238(14) Uani 1 1 d . . . . .
N2C N 0.8029(9) 0.5280(5) 0.9192(3) 0.0242(14) Uani 1 1 d . . . . .
N1C N 0.7408(9) 0.4557(6) 1.0191(3) 0.0246(14) Uani 1 1 d . . . . .
N1A N 0.8750(9) 0.0988(6) 0.3290(3) 0.0233(13) Uani 1 1 d . . . . .
N2A N 0.8583(8) 0.2666(6) 0.4150(3) 0.0251(14) Uani 1 1 d . . . . .
O1 O 0.9424(11) 0.1102(7) 0.8600(4) 0.056(2) Uani 1 1 d . . . . .
H1 H 1.032381 0.153654 0.873679 0.083 Uiso 1 1 calc R U . . .
C5B C 0.4583(10) 0.2959(6) 0.2923(4) 0.0239(16) Uani 1 1 d . . . . .
C5C C 0.7559(10) 0.3789(7) 0.9711(4) 0.0231(16) Uani 1 1 d . . . . .
C6C C 0.7900(11) 0.4191(7) 0.9141(4) 0.0250(16) Uani 1 1 d . . . . .
C6B C 0.4375(10) 0.1800(7) 0.2773(4) 0.0245(16) Uani 1 1 d . . . . .
C6A C 0.8149(11) 0.1680(7) 0.4298(4) 0.0268(17) Uani 1 1 d . . . . .
C1B C 0.4505(12) 0.4451(7) 0.3681(4) 0.0285(17) Uani 1 1 d . . . . .
H1B H 0.430764 0.473941 0.407724 0.034 Uiso 1 1 calc R U . . .
C5A C 0.8279(11) 0.0754(7) 0.3825(4) 0.0257(16) Uani 1 1 d . . . . .
C1C C 0.7139(12) 0.4259(8) 1.0729(4) 0.0319(19) Uani 1 1 d . . . . .
H1C H 0.703696 0.478378 1.106519 0.038 Uiso 1 1 calc R U . . .
C7C C 0.8128(11) 0.3523(7) 0.8607(4) 0.0268(17) Uani 1 1 d . . . . .
H7C H 0.801914 0.278218 0.857620 0.032 Uiso 1 1 calc R U . . .
C4B C 0.5085(12) 0.3612(7) 0.2514(4) 0.0299(18) Uani 1 1 d . . . . .
H4B H 0.526867 0.331282 0.211857 0.036 Uiso 1 1 calc R U . . .
C3B C 0.5303(11) 0.4701(7) 0.2705(4) 0.0291(18) Uani 1 1 d . . . . .
C1A C 0.8981(11) 0.0194(8) 0.2843(4) 0.0306(18) Uani 1 1 d . . . . .
H1A H 0.928623 0.036176 0.247516 0.037 Uiso 1 1 calc R U . . .
C4C C 0.7421(11) 0.2721(7) 0.9745(4) 0.0283(17) Uani 1 1 d . . . . .
H4C H 0.751570 0.220491 0.940459 0.034 Uiso 1 1 calc R U . . .
C10A C 0.8501(12) 0.3539(7) 0.4569(4) 0.0308(18) Uani 1 1 d . . . . .
H10A H 0.879600 0.420641 0.447005 0.037 Uiso 1 1 calc R U . . .
C9C C 0.8732(13) 0.5086(8) 0.8171(4) 0.0329(19) Uani 1 1 d . . . . .
H9C H 0.905718 0.540212 0.784712 0.039 Uiso 1 1 calc R U . . .
C3A C 0.8310(11) -0.1103(7) 0.3447(4) 0.0295(18) Uani 1 1 d . . . . .
C7A C 0.7601(12) 0.1571(8) 0.4861(4) 0.0299(18) Uani 1 1 d . . . . .
H7A H 0.728401 0.090188 0.495500 0.036 Uiso 1 1 calc R U . . .
C2A C 0.8785(12) -0.0864(8) 0.2905(4) 0.0323(19) Uani 1 1 d . . . . .
H2A H 0.896932 -0.140371 0.258875 0.039 Uiso 1 1 calc R U . . .
C10C C 0.8449(11) 0.5708(7) 0.8713(4) 0.0279(17) Uani 1 1 d . . . . .
H10C H 0.855538 0.644915 0.874659 0.033 Uiso 1 1 calc R U . . .
C8C C 0.8524(12) 0.4001(7) 0.8118(4) 0.0283(17) Uani 1 1 d . . . . .
C2B C 0.5019(12) 0.5131(7) 0.3298(4) 0.0317(18) Uani 1 1 d . . . . .
H2B H 0.517448 0.586859 0.343417 0.038 Uiso 1 1 calc R U . . .
C9A C 0.8007(11) 0.3503(8) 0.5135(4) 0.0324(19) Uani 1 1 d . . . . .
H9A H 0.798057 0.412956 0.541592 0.039 Uiso 1 1 calc R U . . .
C10B C 0.3651(13) 0.0227(8) 0.3141(5) 0.038(2) Uani 1 1 d . . . . .
H10B H 0.325572 -0.011246 0.344576 0.045 Uiso 1 1 calc R U . . .
C7B C 0.4812(11) 0.1197(7) 0.2239(4) 0.0315(19) Uani 1 1 d . . . . .
H7B H 0.522665 0.153791 0.193729 0.038 Uiso 1 1 calc R U . . .
C2C C 0.7011(12) 0.3200(8) 1.0796(4) 0.034(2) Uani 1 1 d . . . . .
H2C H 0.684329 0.301430 1.117407 0.040 Uiso 1 1 calc R U . . .
C3C C 0.7134(11) 0.2432(8) 1.0304(4) 0.0297(18) Uani 1 1 d . . . . .
C4A C 0.8025(11) -0.0300(8) 0.3912(4) 0.0312(18) Uani 1 1 d . . . . .
H4A H 0.767053 -0.045918 0.427482 0.037 Uiso 1 1 calc R U . . .
C9B C 0.4032(13) -0.0395(7) 0.2611(5) 0.037(2) Uani 1 1 d . . . . .
H9B H 0.388898 -0.113890 0.255899 0.044 Uiso 1 1 calc R U . . .
C8B C 0.4627(12) 0.0112(8) 0.2162(5) 0.036(2) Uani 1 1 d . . . . .
C8A C 0.7550(11) 0.2522(8) 0.5279(4) 0.0290(18) Uani 1 1 d . . . . .
C11 C 0.9525(18) 0.0206(10) 0.8901(6) 0.061(3) Uani 1 1 d . . . . .
H11A H 0.836976 -0.022851 0.880654 0.092 Uiso 1 1 calc R U . . .
H11B H 0.982075 0.045057 0.934081 0.092 Uiso 1 1 calc R U . . .
H11C H 1.045168 -0.020927 0.876107 0.092 Uiso 1 1 calc R U . . .
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
Br2A Pt1A Br1A 89.47(4) . . ?
N1A Pt1A Br1A 94.61(19) . . ?
N1A Pt1A Br2A 175.75(19) . . ?
N2A Pt1A Br1A 174.2(2) . . ?
N2A Pt1A Br2A 94.9(2) . . ?
N2A Pt1A N1A 81.1(3) . . ?
Br1C Pt1C Br2C 89.05(4) . . ?
N2C Pt1C Br1C 176.0(2) . . ?
N2C Pt1C Br2C 94.9(2) . . ?
N2C Pt1C N1C 80.6(3) . . ?
N1C Pt1C Br1C 95.4(2) . . ?
N1C Pt1C Br2C 175.4(2) . . ?
Br2B Pt1B Br1B 88.74(4) . . ?
N2B Pt1B Br1B 176.4(2) . . ?
N2B Pt1B Br2B 94.7(2) . . ?
N1B Pt1B Br1B 96.4(2) . . ?
N1B Pt1B Br2B 174.53(19) . . ?
N1B Pt1B N2B 80.2(3) . . ?
C6B N2B Pt1B 114.7(6) . . ?
C10B N2B Pt1B 126.7(7) . . ?
C10B N2B C6B 118.6(8) . . ?
C5B N1B Pt1B 115.0(6) . . ?
C1B N1B Pt1B 125.3(6) . . ?
C1B N1B C5B 119.7(7) . . ?
C6C N2C Pt1C 114.5(6) . . ?
C10C N2C Pt1C 126.9(6) . . ?
C10C N2C C6C 118.5(7) . . ?
C5C N1C Pt1C 115.2(6) . . ?
C5C N1C C1C 118.3(8) . . ?
C1C N1C Pt1C 126.5(6) . . ?
C5A N1A Pt1A 114.0(5) . . ?
C1A N1A Pt1A 126.3(6) . . ?
C1A N1A C5A 119.5(7) . . ?
C6A N2A Pt1A 113.7(6) . . ?
C10A N2A Pt1A 128.1(6) . . ?
C10A N2A C6A 118.2(7) . . ?
C11 O1 H1 109.5 . . ?
N1B C5B C6B 115.7(7) . . ?
N1B C5B C4B 121.1(8) . . ?
C4B C5B C6B 123.2(8) . . ?
N1C C5C C6C 114.6(7) . . ?
N1C C5C C4C 122.6(8) . . ?
C4C C5C C6C 122.7(8) . . ?
N2C C6C C5C 114.9(7) . . ?
N2C C6C C7C 122.2(8) . . ?
C7C C6C C5C 122.8(8) . . ?
N2B C6B C5B 114.4(7) . . ?
N2B C6B C7B 120.3(8) . . ?
C7B C6B C5B 125.1(8) . . ?
N2A C6A C5A 115.9(7) . . ?
N2A C6A C7A 122.0(8) . . ?
C7A C6A C5A 122.1(8) . . ?
N1B C1B H1B 119.3 . . ?
N1B C1B C2B 121.4(8) . . ?
C2B C1B H1B 119.3 . . ?
N1A C5A C6A 115.3(8) . . ?
N1A C5A C4A 121.0(8) . . ?
C4A C5A C6A 123.7(8) . . ?
N1C C1C H1C 119.1 . . ?
N1C C1C C2C 121.9(8) . . ?
C2C C1C H1C 119.1 . . ?
C6C C7C H7C 121.4 . . ?
C6C C7C C8C 117.2(8) . . ?
C8C C7C H7C 121.4 . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B C5B 118.9(8) . . ?
C3B C4B H4B 120.6 . . ?
C4B C3B Cl1B 120.0(7) . . ?
C4B C3B C2B 119.5(8) . . ?
C2B C3B Cl1B 120.5(7) . . ?
N1A C1A H1A 118.8 . . ?
N1A C1A C2A 122.4(8) . . ?
C2A C1A H1A 118.8 . . ?
C5C C4C H4C 121.0 . . ?
C5C C4C C3C 118.1(8) . . ?
C3C C4C H4C 121.0 . . ?
N2A C10A H10A 118.2 . . ?
N2A C10A C9A 123.5(9) . . ?
C9A C10A H10A 118.2 . . ?
C10C C9C H9C 120.7 . . ?
C8C C9C H9C 120.7 . . ?
C8C C9C C10C 118.6(8) . . ?
C2A C3A Cl1A 121.0(7) . . ?
C2A C3A C4A 120.6(9) . . ?
C4A C3A Cl1A 118.4(7) . . ?
C6A C7A H7A 121.7 . . ?
C6A C7A C8A 116.6(8) . . ?
C8A C7A H7A 121.7 . . ?
C1A C2A C3A 118.2(8) . . ?
C1A C2A H2A 120.9 . . ?
C3A C2A H2A 120.9 . . ?
N2C C10C C9C 122.1(8) . . ?
N2C C10C H10C 118.9 . . ?
C9C C10C H10C 118.9 . . ?
C7C C8C Cl2C 119.2(7) . . ?
C9C C8C Cl2C 119.6(7) . . ?
C9C C8C C7C 121.2(8) . . ?
C1B C2B C3B 119.3(8) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C10A C9A H9A 120.8 . . ?
C10A C9A C8A 118.4(8) . . ?
C8A C9A H9A 120.8 . . ?
N2B C10B H10B 118.7 . . ?
N2B C10B C9B 122.5(10) . . ?
C9B C10B H10B 118.7 . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B C6B 119.7(9) . . ?
C8B C7B H7B 120.2 . . ?
C1C C2C H2C 120.4 . . ?
C3C C2C C1C 119.1(8) . . ?
C3C C2C H2C 120.4 . . ?
C4C C3C Cl1C 119.5(7) . . ?
C2C C3C Cl1C 120.6(7) . . ?
C2C C3C C4C 119.9(9) . . ?
C5A C4A H4A 120.8 . . ?
C3A C4A C5A 118.3(8) . . ?
C3A C4A H4A 120.8 . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B C10B 118.5(9) . . ?
C8B C9B H9B 120.7 . . ?
C7B C8B Cl2B 120.5(8) . . ?
C7B C8B C9B 120.3(9) . . ?
C9B C8B Cl2B 119.1(7) . . ?
C7A C8A Cl2A 117.4(7) . . ?
C9A C8A Cl2A 121.3(7) . . ?
C9A C8A C7A 121.3(8) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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
Pt1A Br1A 2.4161(10) . ?
Pt1A Br2A 2.4127(10) . ?
Pt1A N1A 2.042(7) . ?
Pt1A N2A 2.022(7) . ?
Pt1C Br1C 2.4130(11) . ?
Pt1C Br2C 2.4147(12) . ?
Pt1C N2C 2.023(7) . ?
Pt1C N1C 2.033(7) . ?
Pt1B Br1B 2.4142(10) . ?
Pt1B Br2B 2.3951(11) . ?
Pt1B N2B 2.023(7) . ?
Pt1B N1B 2.022(7) . ?
Cl1B C3B 1.721(9) . ?
Cl1A C3A 1.728(9) . ?
Cl2A C8A 1.728(9) . ?
Cl2C C8C 1.723(9) . ?
Cl1C C3C 1.720(9) . ?
Cl2B C8B 1.731(9) . ?
N2B C6B 1.379(11) . ?
N2B C10B 1.339(12) . ?
N1B C5B 1.353(10) . ?
N1B C1B 1.339(11) . ?
N2C C6C 1.365(11) . ?
N2C C10C 1.336(11) . ?
N1C C5C 1.345(11) . ?
N1C C1C 1.347(11) . ?
N1A C5A 1.356(11) . ?
N1A C1A 1.333(12) . ?
N2A C6A 1.373(11) . ?
N2A C10A 1.336(11) . ?
O1 H1 0.8200 . ?
O1 C11 1.417(15) . ?
C5B C6B 1.448(11) . ?
C5B C4B 1.397(13) . ?
C5C C6C 1.487(11) . ?
C5C C4C 1.370(12) . ?
C6C C7C 1.379(12) . ?
C6B C7B 1.394(12) . ?
C6A C5A 1.461(11) . ?
C6A C7A 1.394(12) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.380(13) . ?
C5A C4A 1.388(13) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.378(14) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.384(12) . ?
C4B H4B 0.9300 . ?
C4B C3B 1.369(13) . ?
C3B C2B 1.388(13) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.375(13) . ?
C4C H4C 0.9300 . ?
C4C C3C 1.390(12) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.364(13) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.378(13) . ?
C9C C8C 1.361(13) . ?
C3A C2A 1.375(13) . ?
C3A C4A 1.379(13) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.404(12) . ?
C2A H2A 0.9300 . ?
C10C H10C 0.9300 . ?
C2B H2B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.368(14) . ?
C10B H10B 0.9300 . ?
C10B C9B 1.381(14) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.357(13) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.359(14) . ?
C4A H4A 0.9300 . ?
C9B H9B 0.9300 . ?
C9B C8B 1.379(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1A N1A C5A C6A 1.3(9) . . . . ?
Pt1A N1A C5A C4A -176.1(6) . . . . ?
Pt1A N1A C1A C2A 174.3(6) . . . . ?
Pt1A N2A C6A C5A 2.2(9) . . . . ?
Pt1A N2A C6A C7A -177.2(6) . . . . ?
Pt1A N2A C10A C9A 178.0(6) . . . . ?
Pt1C N2C C6C C5C -2.8(9) . . . . ?
Pt1C N2C C6C C7C 179.1(6) . . . . ?
Pt1C N2C C10C C9C 179.3(6) . . . . ?
Pt1C N1C C5C C6C 1.8(8) . . . . ?
Pt1C N1C C5C C4C -178.6(6) . . . . ?
Pt1C N1C C1C C2C 179.4(6) . . . . ?
Pt1B N2B C6B C5B -0.6(8) . . . . ?
Pt1B N2B C6B C7B 174.5(6) . . . . ?
Pt1B N2B C10B C9B -175.7(7) . . . . ?
Pt1B N1B C5B C6B -2.9(9) . . . . ?
Pt1B N1B C5B C4B 178.0(6) . . . . ?
Pt1B N1B C1B C2B -178.6(6) . . . . ?
Cl1B C3B C2B C1B -178.3(7) . . . . ?
Cl1A C3A C2A C1A -179.0(7) . . . . ?
Cl1A C3A C4A C5A 177.8(6) . . . . ?
N2B C6B C7B C8B 2.6(12) . . . . ?
N2B C10B C9B C8B 0.3(14) . . . . ?
N1B C5B C6B N2B 2.3(10) . . . . ?
N1B C5B C6B C7B -172.6(7) . . . . ?
N1B C5B C4B C3B 1.1(12) . . . . ?
N1B C1B C2B C3B 0.4(13) . . . . ?
N2C C6C C7C C8C 0.9(12) . . . . ?
N1C C5C C6C N2C 0.7(10) . . . . ?
N1C C5C C6C C7C 178.7(7) . . . . ?
N1C C5C C4C C3C -0.8(12) . . . . ?
N1C C1C C2C C3C -0.9(13) . . . . ?
N1A C5A C4A C3A 1.7(12) . . . . ?
N1A C1A C2A C3A 0.9(13) . . . . ?
N2A C6A C5A N1A -2.3(11) . . . . ?
N2A C6A C5A C4A 175.0(8) . . . . ?
N2A C6A C7A C8A -1.3(12) . . . . ?
N2A C10A C9A C8A -0.8(13) . . . . ?
C5B N1B C1B C2B 0.6(12) . . . . ?
C5B C6B C7B C8B 177.3(8) . . . . ?
C5B C4B C3B Cl1B 177.6(6) . . . . ?
C5B C4B C3B C2B -0.1(12) . . . . ?
C5C N1C C1C C2C -0.2(12) . . . . ?
C5C C6C C7C C8C -177.0(7) . . . . ?
C5C C4C C3C Cl1C 178.5(6) . . . . ?
C5C C4C C3C C2C -0.4(12) . . . . ?
C6C N2C C10C C9C 0.9(12) . . . . ?
C6C C5C C4C C3C 178.8(7) . . . . ?
C6C C7C C8C Cl2C -179.1(6) . . . . ?
C6C C7C C8C C9C 1.8(13) . . . . ?
C6B N2B C10B C9B 1.5(13) . . . . ?
C6B C5B C4B C3B -178.0(7) . . . . ?
C6B C7B C8B Cl2B -176.8(6) . . . . ?
C6B C7B C8B C9B -0.7(13) . . . . ?
C6A N2A C10A C9A -0.1(13) . . . . ?
C6A C5A C4A C3A -175.5(8) . . . . ?
C6A C7A C8A Cl2A 178.6(6) . . . . ?
C6A C7A C8A C9A 0.4(12) . . . . ?
C1B N1B C5B C6B 177.8(7) . . . . ?
C1B N1B C5B C4B -1.4(11) . . . . ?
C5A N1A C1A C2A -1.0(12) . . . . ?
C5A C6A C7A C8A 179.3(7) . . . . ?
C1C N1C C5C C6C -178.5(7) . . . . ?
C1C N1C C5C C4C 1.1(11) . . . . ?
C1C C2C C3C Cl1C -177.7(7) . . . . ?
C1C C2C C3C C4C 1.3(13) . . . . ?
C4B C5B C6B N2B -178.6(7) . . . . ?
C4B C5B C6B C7B 6.5(13) . . . . ?
C4B C3B C2B C1B -0.6(13) . . . . ?
C1A N1A C5A C6A 177.0(7) . . . . ?
C1A N1A C5A C4A -0.4(12) . . . . ?
C4C C5C C6C N2C -179.0(7) . . . . ?
C4C C5C C6C C7C -0.9(12) . . . . ?
C10A N2A C6A C5A -179.4(7) . . . . ?
C10A N2A C6A C7A 1.2(12) . . . . ?
C10A C9A C8A Cl2A -177.5(7) . . . . ?
C10A C9A C8A C7A 0.6(13) . . . . ?
C7A C6A C5A N1A 177.1(8) . . . . ?
C7A C6A C5A C4A -5.6(13) . . . . ?
C2A C3A C4A C5A -1.8(13) . . . . ?
C10C N2C C6C C5C 175.8(7) . . . . ?
C10C N2C C6C C7C -2.3(12) . . . . ?
C10C C9C C8C Cl2C 177.8(7) . . . . ?
C10C C9C C8C C7C -3.2(13) . . . . ?
C8C C9C C10C N2C 1.8(13) . . . . ?
C10B N2B C6B C5B -178.2(7) . . . . ?
C10B N2B C6B C7B -3.0(11) . . . . ?
C10B C9B C8B Cl2B 175.4(7) . . . . ?
C10B C9B C8B C7B -0.8(14) . . . . ?
C4A C3A C2A C1A 0.5(13) . . . . ?
