#------------------------------------------------------------------------------
#$Date: 2023-10-07 01:58:44 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714133.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_7714133
loop_
_publ_author_name
'Gitlina, Anastasiia Yu.'
'Petrovskii, Stanislav'
'Luginin, Maksim'
'Melnikov, Alexei S.'
'Rychagova, Elena A.'
'Ketkov, Sergey Yu.'
'Grachova, Elena V.'
_publ_section_title
;
 X/Y Platinum(II) complexes: some features of supramolecular assembly via
 halogen bonding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02970K
_journal_year                    2023
_chemical_formula_moiety         'C18 H12 Br I N2 Pt S'
_chemical_formula_sum            'C18 H12 Br I N2 Pt S'
_chemical_formula_weight         690.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-08-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.48680(10)
_cell_length_b                   18.57310(10)
_cell_length_c                   16.48480(10)
_cell_measurement_reflns_used    107889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.9830
_cell_measurement_theta_min      2.6360
_cell_volume                     7191.04(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -36.00   0.50    0.30    --  -47.35 -51.00  -2.00  164
  2  ω   -107.00 -34.00   0.50    1.00    -- -106.00 106.00  11.00  146
  3  ω   -159.00 -92.00   0.50    1.00    -- -106.00 -51.00  -2.00  134
  4  ω     44.00  92.00   0.50    1.00    --  113.25 -75.00 157.00   96
  5  ω    -24.00   1.00   0.50    0.30    --  -47.35  19.00 -60.00   50
  6  ω   -114.00 -82.00   0.50    0.30    --  -47.35-125.00 150.00   64
  7  ω     75.00 117.00   0.50    0.30    --   47.35 125.00 -90.00   84
  8  ω    -26.00   1.00   0.50    0.30    --   47.35 -19.00-180.00   54
  9  ω    -70.00 -35.00   0.50    1.00    -- -106.00  61.00-120.00   70
 10  ω    -71.00 -46.00   0.50    1.00    -- -106.00  61.00 -60.00   50
 11  ω    -75.00 -36.00   0.50    1.00    -- -106.00 125.00-150.00   78
 12  ω     43.00  68.00   0.50    1.00    --  113.25 -61.00 120.00   50
 13  ω    110.00 165.00   0.50    1.00    --  113.25  30.00  90.00  110
 14  ω     55.00  96.00   0.50    1.00    --  113.25 -77.00 -60.00   82
 15  ω     42.00  67.00   0.50    1.00    --  113.25 -61.00 -30.00   50
 16  ω     46.00  71.00   0.50    1.00    --  113.25 -61.00-150.00   50
 17  ω      2.00  57.00   0.50    0.30    --   47.35 -51.00  -2.00  110
 18  ω   -119.00 -79.00   0.50    0.30    --  -47.35 -37.00-180.00   80
 19  ω    -95.00 -32.00   0.50    0.30    --  -47.35 -57.00 -90.00  126
 20  ω    -26.00  26.00   0.50    0.30    --  -47.35  37.00 150.00  104
 21  ω     74.00 109.00   0.50    0.30    --   47.35 125.00  60.00   70
 22  ω     34.00  78.00   0.50    0.30    --   47.35  57.00 -60.00   88
 23  ω     94.00 119.00   0.50    0.30    --   47.35  57.00 -60.00   50
 24  ω    -24.00  13.00   0.50    0.30    --   47.35 -19.00-150.00   74
 25  ω     83.00 119.00   0.50    0.30    --   47.35 125.00-150.00   72
 26  ω   -162.00-136.00   0.50    1.00    -- -106.00 -94.00  90.00   52
 27  ω    -63.00 -37.00   0.50    1.00    -- -106.00  61.00 150.00   52
 28  ω   -113.00 -84.00   0.50    1.00    -- -106.00 -94.00  90.00   58
 29  ω   -109.00 -83.00   0.50    1.00    -- -106.00 -77.00-101.99   52
 30  ω   -108.00 -83.00   0.50    1.00    -- -106.00 -77.00 -81.76   50
 31  ω   -177.00 -92.00   0.50    1.00    -- -106.00 -61.00-150.00  170
 32  ω   -121.00 -93.00   0.50    1.00    -- -106.00 -30.00 -90.00   56
 33  ω   -139.00 -92.00   0.50    1.00    -- -106.00 -48.00-125.70   94
 34  ω    -70.00 -38.00   0.50    1.00    -- -106.00  61.00 120.00   64
 35  ω   -115.00 -89.00   0.50    1.00    -- -106.00 -61.00 -58.93   52
 36  ω   -125.00 -94.00   0.50    1.00    -- -106.00 -49.00 -85.10   62
 37  ω   -110.00 -84.00   0.50    1.00    -- -106.00 -77.00 -90.00   52
 38  ω   -172.00-136.00   0.50    1.00    -- -106.00 -61.00 -58.93   72
 39  ω   -118.00 -92.00   0.50    1.00    -- -106.00 -50.00 -77.93   52
 40  ω   -109.00 -83.00   0.50    1.00    -- -106.00 -78.00 -91.52   52
 41  ω   -166.00-140.00   0.50    1.00    -- -106.00 -77.00 -81.76   52
 42  ω   -175.00-149.00   0.50    1.00    -- -106.00 -72.00 -71.85   52
 43  ω   -105.00 -79.00   0.50    1.00    -- -106.00 -90.00 -92.43   52
 44  ω   -110.00 -85.00   0.50    1.00    -- -106.00 -72.00 -71.85   50
 45  ω   -108.00 -83.00   0.50    1.00    -- -106.00 -77.00 -60.00   50
 46  ω    -97.00 -72.00   0.50    1.00    -- -106.00 125.00-120.00   50
 47  ω    -60.00 -34.00   0.50    1.00    -- -106.00 125.00-120.00   52
 48  ω   -177.00-145.00   0.50    1.00    -- -106.00 -77.00-120.00   64
 49  ω    -80.00 -34.00   0.50    1.00    -- -106.00  77.00-120.00   92
 50  ω   -177.00-100.00   0.50    1.00    -- -106.00 -61.00-120.00  154
 51  ω   -116.00 -91.00   0.50    1.00    -- -106.00 -58.00 -69.41   50
 52  ω   -173.00-121.00   0.50    1.00    -- -106.00 -58.00 -69.41  104
 53  ω   -109.00 -84.00   0.50    1.00    -- -106.00 -75.00 -77.62   50
 54  ω    -67.00 -38.00   0.50    1.00    -- -106.00  61.00-180.00   58
 55  ω   -148.00 -90.00   0.50    1.00    -- -106.00 -59.00-131.30  116
 56  ω   -109.00 -84.00   0.50    1.00    -- -106.00 -77.00-120.00   50
 57  ω   -177.00-117.00   0.50    1.00    -- -106.00 -45.00 -30.00  120
 58  ω   -112.00 -87.00   0.50    1.00    -- -106.00 -67.00-136.01   50
 59  ω   -112.00 -87.00   0.50    1.00    -- -106.00 -67.00-106.48   50
 60  ω   -117.00 -92.00   0.50    1.00    -- -106.00 -15.00 -90.00   50
 61  ω   -108.00 -83.00   0.50    1.00    -- -106.00 -78.00 -84.19   50
 62  ω   -121.00 -96.00   0.50    1.00    -- -106.00 -45.00-150.00   50
 63  ω   -124.00 -90.00   0.50    1.00    -- -106.00 -60.00 -82.73   68
 64  ω   -176.00-131.00   0.50    1.00    -- -106.00 -61.00 -90.00   90
 65  ω   -127.00 -90.00   0.50    1.00    -- -106.00 -61.00 -90.00   74
 66  ω     52.00 100.00   0.50    1.00    --  113.25 -77.00 -30.00   96
 67  ω     71.00  97.00   0.50    1.00    --  113.25 -94.00 150.00   52
 68  ω    144.00 171.00   0.50    1.00    --  113.25  61.00 -90.00   54
 69  ω     44.00  69.00   0.50    1.00    --  113.25 -61.00 -60.00   50
 70  ω     43.00  84.00   0.50    1.00    --  113.25 -77.00  60.00   82
 71  ω    133.00 176.00   0.50    1.00    --  113.25  45.00  60.00   86
 72  ω     43.00  69.00   0.50    1.00    --  113.25 -61.00  90.00   52
 73  ω     42.00  67.00   0.50    1.00    --  113.25 -61.00-120.00   50
 74  ω    131.00 176.00   0.50    1.00    --  113.25  61.00  30.00   90
 75  ω    102.00 129.00   0.50    1.00    --  113.25  45.00  60.00   54
 76  ω    149.00 174.00   0.50    1.00    --  113.25  61.00 -60.00   50
 77  ω    148.00 173.00   0.50    1.00    --  113.25 125.00  90.00   50
 78  ω     80.00 131.00   0.50    1.00    --  113.25 125.00  90.00  102
 79  ω     43.00  82.00   0.50    1.00    --  113.25-125.00 150.00   78
 80  ω    111.00 160.00   0.50    1.00    --  113.25  30.00-150.00   98
;
_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      0.0404878000
_diffrn_orient_matrix_UB_12      0.0708879000
_diffrn_orient_matrix_UB_13      0.0171014000
_diffrn_orient_matrix_UB_21      0.0357707000
_diffrn_orient_matrix_UB_22      -0.0563040000
_diffrn_orient_matrix_UB_23      0.0483711000
_diffrn_orient_matrix_UB_31      0.0372196000
_diffrn_orient_matrix_UB_32      -0.0231834000
_diffrn_orient_matrix_UB_33      -0.0651603000
_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  0.1178
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            128082
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.489
_diffrn_reflns_theta_max         67.489
_diffrn_reflns_theta_min         3.033
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    31.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.568
_refine_diff_density_min         -7.071
_refine_diff_density_rms         0.412
_refine_ls_abs_structure_details
;
 Flack x determined using 5504 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.492(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          12.343
_refine_ls_shift/su_mean         0.147
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²+454.5717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1731
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12810
_reflns_number_total             12891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02970k3.cif
_cod_data_source_block           0ver0-21856_cwo-pt4br
_cod_database_code               7714133
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C19 H12 Br I N2 S Pt'
_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
2.a Aromatic/amide H refined with riding coordinates:
 C12D(H12D), C11A(H11A), C1A(H1A), C1B(H1B), C11B(H11B), C2D(H2D), C4A(H4A),
 C12A(H12A), C10C(H10C), C3A(H3A), C9C(H9C), C11D(H11D), C5D(H5D), C2C(H2C),
 C5C(H5C), C6A(H6A), C4C(H4C), C8D(H8D), C4B(H4B), C5A(H5A), C11C(H11C),
 C9D(H9D), C12C(H12C), C1C(H1C), C8B(H8B), C5B(H5B), C2A(H2A), C10A(H10A),
 C12B(H12B), C3B(H3B), C10D(H10D), C6C(H6C), C2B(H2B), C3D(H3D), C8C(H8C),
 C4D(H4D), C7A(H7A), C7B(H7B), C10B(H10B), C1D(H1D), C6B(H6B), C8A(H8A),
 C9A(H9A), C7C(H7C), C7D(H7D), C3C(H3C), C9B(H9B), C6D(H6D)
;
_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 2.755
_oxdiff_exptl_absorpt_empirical_full_min 0.423
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1D Pt 0.09950(4) 0.53952(6) -0.05344(6) 0.0045(3) Uani 1 1 d . . . . .
Pt1C Pt 0.39417(4) 0.55477(7) 0.44854(6) 0.0051(3) Uani 1 1 d . . . . .
Pt1B Pt 0.60169(4) 0.69579(7) 0.56153(6) 0.0048(3) Uani 1 1 d . . . . .
Pt1A Pt 0.89706(4) 0.71014(7) 1.06010(6) 0.0055(3) Uani 1 1 d . . . . .
I1D I 0.29607(7) 0.57845(10) -0.35904(12) 0.0095(4) Uani 1 1 d . . . . .
I1C I 0.19098(7) 0.58937(11) 0.15122(12) 0.0115(4) Uani 1 1 d . . . . .
I1B I 0.80085(7) 0.66180(10) 0.86398(12) 0.0094(4) Uani 1 1 d . . . . .
I1A I 0.69549(8) 0.66907(11) 1.35832(13) 0.0126(4) Uani 1 1 d . . . . .
Br1B Br 0.56760(12) 0.81433(19) 0.6114(2) 0.0137(6) Uani 1 1 d . . . . .
Br1D Br 0.07273(12) 0.41595(18) -0.0993(2) 0.0139(7) Uani 1 1 d . . . . .
Br1A Br 0.92543(12) 0.83176(18) 1.1095(2) 0.0157(7) Uani 1 1 d . . . . .
Br1C Br 0.43068(13) 0.4391(2) 0.3939(2) 0.0174(7) Uani 1 1 d . . . . .
S1D S 0.1627(3) 0.7014(4) -0.0535(5) 0.0100(14) Uani 1 1 d . . . . .
S1C S 0.3226(3) 0.7102(4) 0.4559(5) 0.0134(15) Uani 1 1 d . . . . .
S1B S 0.6732(3) 0.5406(4) 0.5563(5) 0.0115(15) Uani 1 1 d . . . . .
S1A S 0.8356(3) 0.5476(4) 1.0577(5) 0.0100(14) Uani 1 1 d . . . . .
N2A N 0.8379(10) 0.7048(11) 1.1486(17) 0.005(5) Uani 1 1 d . . . . .
C13D C 0.0479(11) 0.6097(16) 0.0863(17) 0.008(6) Uani 1 1 d . . . . .
N1A N 0.9516(10) 0.7060(15) 0.9632(16) 0.014(6) Uani 1 1 d . . . . .
C14B C 0.5948(11) 0.5726(17) 0.453(2) 0.011(6) Uani 1 1 d . . . . .
N2B N 0.6592(10) 0.6940(13) 0.6531(18) 0.010(5) Uani 1 1 d . . . . .
C14A C 0.9119(12) 0.5877(19) 0.953(2) 0.017(7) Uani 1 1 d . . . . .
C18C C 0.2551(11) 0.5687(15) 0.2398(17) 0.003(5) Uani 1 1 d . . . . .
N1B N 0.5495(9) 0.6866(15) 0.4626(16) 0.012(5) Uani 1 1 d . . . . .
C18D C 0.2362(11) 0.5593(16) -0.2679(19) 0.007(6) Uani 1 1 d . . . . .
C13C C 0.4426(12) 0.624(2) 0.5891(18) 0.017(7) Uani 1 1 d . . . . .
N1C N 0.4474(10) 0.5597(13) 0.5432(16) 0.008(5) Uani 1 1 d . . . . .
C12D C 0.1798(14) 0.586(2) -0.281(2) 0.017(7) Uani 1 1 d . . . . .
H12D H 0.1686 0.6073 -0.3304 0.021 Uiso 1 1 calc R U . . .
N1D N 0.0466(10) 0.5463(12) 0.0425(16) 0.007(5) Uani 1 1 d . . . . .
C11A C 0.7837(13) 0.7224(18) 1.140(2) 0.016(7) Uani 1 1 d . . . . .
H11A H 0.7732 0.7425 1.0895 0.019 Uiso 1 1 calc R U . . .
C15A C 0.8998(11) 0.5160(18) 0.931(2) 0.012(7) Uani 1 1 d . . . . .
C17A C 0.8814(11) 0.6144(14) 1.0205(18) 0.003(5) Uani 1 1 d . . . . .
C1A C 0.9856(11) 0.7595(18) 0.9363(19) 0.011(6) Uani 1 1 d . . . . .
H1A H 0.9862 0.8028 0.9670 0.013 Uiso 1 1 calc R U . . .
C1B C 0.5143(11) 0.7420(19) 0.4342(18) 0.012(7) Uani 1 1 d . . . . .
H1B H 0.5120 0.7859 0.4635 0.015 Uiso 1 1 calc R U . . .
C11B C 0.7087(13) 0.7243(17) 0.650(2) 0.015(7) Uani 1 1 d . . . . .
H11B H 0.7170 0.7504 0.6020 0.019 Uiso 1 1 calc R U . . .
C2D C -0.0179(11) 0.4992(17) 0.1408(19) 0.009(6) Uani 1 1 d . . . . .
H2D H -0.0392 0.4591 0.1599 0.011 Uiso 1 1 calc R U . . .
N2D N 0.1556(11) 0.5438(14) -0.1460(17) 0.012(6) Uani 1 1 d . . . . .
C4A C 0.9809(12) 0.636(2) 0.848(2) 0.017(7) Uani 1 1 d . . . . .
H4A H 0.9789 0.5937 0.8165 0.021 Uiso 1 1 calc R U . . .
C12A C 0.7428(13) 0.7157(19) 1.193(2) 0.016(7) Uani 1 1 d . . . . .
H12A H 0.7050 0.7304 1.1814 0.019 Uiso 1 1 calc R U . . .
C15B C 0.6107(14) 0.506(2) 0.429(2) 0.020(8) Uani 1 1 d . . . . .
C10C C 0.3089(13) 0.5927(17) 0.224(2) 0.015(7) Uani 1 1 d . . . . .
H10C H 0.3182 0.6148 0.1734 0.018 Uiso 1 1 calc R U . . .
C3A C 1.0142(12) 0.6920(19) 0.824(2) 0.018(7) Uani 1 1 d . . . . .
H3A H 1.0351 0.6879 0.7750 0.022 Uiso 1 1 calc R U . . .
C16A C 0.8565(13) 0.4847(19) 0.985(2) 0.016(7) Uani 1 1 d . . . . .
C17B C 0.6233(10) 0.6010(15) 0.5198(17) 0.004(5) Uani 1 1 d . . . . .
C9C C 0.3488(14) 0.583(2) 0.2837(19) 0.019(8) Uani 1 1 d . . . . .
H9C H 0.3873 0.5959 0.2724 0.023 Uiso 1 1 calc R U . . .
C11D C 0.1427(13) 0.5780(19) -0.2161(18) 0.016(7) Uani 1 1 d . . . . .
H11D H 0.1056 0.5979 -0.2214 0.019 Uiso 1 1 calc R U . . .
C5D C 0.0799(12) 0.781(2) 0.133(2) 0.024(8) Uani 1 1 d . . . . .
H5D H 0.0538 0.7629 0.1722 0.028 Uiso 1 1 calc R U . . .
C2C C 0.5104(12) 0.512(2) 0.644(2) 0.020(8) Uani 1 1 d . . . . .
H2C H 0.5325 0.4725 0.6629 0.024 Uiso 1 1 calc R U . . .
C5C C 0.4076(16) 0.795(2) 0.639(3) 0.031(10) Uani 1 1 d . . . . .
H5C H 0.4375 0.7807 0.6744 0.037 Uiso 1 1 calc R U . . .
N2C N 0.3359(10) 0.5576(13) 0.3579(17) 0.009(5) Uani 1 1 d . . . . .
C16B C 0.6569(11) 0.4781(19) 0.480(2) 0.014(6) Uani 1 1 d . . . . .
C6A C 0.9018(15) 0.4016(19) 0.864(2) 0.022(8) Uani 1 1 d . . . . .
H6A H 0.9161 0.3732 0.8203 0.026 Uiso 1 1 calc R U . . .
C17C C 0.3719(11) 0.6515(15) 0.4903(17) 0.006(5) Uani 1 1 d . . . . .
C4C C 0.4729(13) 0.631(2) 0.661(2) 0.025(8) Uani 1 1 d . . . . .
H4C H 0.4704 0.6740 0.6921 0.030 Uiso 1 1 calc R U . . .
C8D C 0.1642(15) 0.8344(16) 0.029(2) 0.017(7) Uani 1 1 d . . . . .
H8D H 0.1941 0.8517 -0.0045 0.021 Uiso 1 1 calc R U . . .
C4B C 0.5241(11) 0.6172(18) 0.3460(18) 0.014(7) Uani 1 1 d . . . . .
H4B H 0.5272 0.5738 0.3159 0.016 Uiso 1 1 calc R U . . .
C17D C 0.1163(11) 0.6365(14) -0.0161(17) 0.005(5) Uani 1 1 d . . . . .
C5A C 0.9213(13) 0.4717(17) 0.871(2) 0.015(6) Uani 1 1 d . . . . .
H5A H 0.9496 0.4893 0.8353 0.019 Uiso 1 1 calc R U . . .
C11C C 0.2826(12) 0.5331(17) 0.3738(19) 0.011(6) Uani 1 1 d . . . . .
H11C H 0.2736 0.5119 0.4246 0.013 Uiso 1 1 calc R U . . .
C9D C 0.2099(11) 0.5161(16) -0.137(2) 0.011(6) Uani 1 1 d . . . . .
H9D H 0.2200 0.4911 -0.0885 0.013 Uiso 1 1 calc R U . . .
C12C C 0.2408(12) 0.5403(16) 0.312(2) 0.011(7) Uani 1 1 d . . . . .
H12C H 0.2028 0.5250 0.3221 0.014 Uiso 1 1 calc R U . . .
C1C C 0.4801(11) 0.5076(19) 0.569(2) 0.017(7) Uani 1 1 d . . . . .
H1C H 0.4841 0.4655 0.5364 0.020 Uiso 1 1 calc R U . . .
C8B C 0.6802(16) 0.409(2) 0.471(2) 0.032(9) Uani 1 1 d . . . . .
H8B H 0.7089 0.3934 0.5072 0.038 Uiso 1 1 calc R U . . .
C5B C 0.5939(14) 0.4583(18) 0.368(2) 0.020(8) Uani 1 1 d . . . . .
H5B H 0.5643 0.4726 0.3322 0.024 Uiso 1 1 calc R U . . .
C2A C 1.0184(11) 0.7567(17) 0.871(2) 0.012(6) Uani 1 1 d . . . . .
H2A H 1.0429 0.7951 0.8559 0.015 Uiso 1 1 calc R U . . .
C10A C 0.8154(13) 0.6697(18) 1.284(2) 0.014(7) Uani 1 1 d . . . . .
H10A H 0.8284 0.6538 1.3351 0.016 Uiso 1 1 calc R U . . .
C12B C 0.7498(13) 0.7233(18) 0.707(2) 0.015(7) Uani 1 1 d . . . . .
H12B H 0.7839 0.7505 0.7023 0.018 Uiso 1 1 calc R U . . .
C3B C 0.4897(12) 0.6740(17) 0.319(2) 0.014(7) Uani 1 1 d . . . . .
H3B H 0.4708 0.6710 0.2677 0.017 Uiso 1 1 calc R U . . .
C10D C 0.2490(13) 0.5251(19) -0.198(2) 0.015(7) Uani 1 1 d . . . . .
H10D H 0.2864 0.5066 -0.1908 0.018 Uiso 1 1 calc R U . . .
C6C C 0.383(2) 0.863(2) 0.645(3) 0.046(12) Uani 1 1 d . . . . .
H6C H 0.3983 0.8963 0.6827 0.055 Uiso 1 1 calc R U . . .
C2B C 0.4839(13) 0.734(2) 0.367(2) 0.024(9) Uani 1 1 d . . . . .
H2B H 0.4576 0.7703 0.3514 0.029 Uiso 1 1 calc R U . . .
C18B C 0.7375(11) 0.6769(15) 0.775(2) 0.008(6) Uani 1 1 d . . . . .
C15D C 0.1000(10) 0.7385(15) 0.0719(19) 0.005(6) Uani 1 1 d . . . . .
C3D C -0.0186(12) 0.561(2) 0.183(2) 0.022(8) Uani 1 1 d . . . . .
H3D H -0.0412 0.5655 0.2302 0.027 Uiso 1 1 calc R U . . .
C14C C 0.4035(11) 0.6731(17) 0.554(2) 0.013(6) Uani 1 1 d . . . . .
C8C C 0.3177(16) 0.8390(18) 0.539(2) 0.022(8) Uani 1 1 d . . . . .
H8C H 0.2867 0.8535 0.5055 0.026 Uiso 1 1 calc R U . . .
C16C C 0.3427(18) 0.7749(18) 0.530(2) 0.026(8) Uani 1 1 d . . . . .
C16D C 0.1417(11) 0.7645(16) 0.0190(18) 0.008(6) Uani 1 1 d . . . . .
C4D C 0.0155(11) 0.6183(14) 0.1543(19) 0.008(6) Uani 1 1 d . . . . .
H4D H 0.0157 0.6629 0.1825 0.010 Uiso 1 1 calc R U . . .
C7A C 0.8623(15) 0.3703(19) 0.917(2) 0.024(7) Uani 1 1 d . . . . .
H7A H 0.8511 0.3214 0.9113 0.029 Uiso 1 1 calc R U . . .
C7B C 0.6623(16) 0.3651(18) 0.410(2) 0.028(8) Uani 1 1 d . . . . .
H7B H 0.6783 0.3185 0.4028 0.034 Uiso 1 1 calc R U . . .
C18A C 0.7581(13) 0.685(2) 1.271(2) 0.017(7) Uani 1 1 d . . . . .
C10B C 0.6842(14) 0.649(3) 0.782(2) 0.028(9) Uani 1 1 d . . . . .
H10B H 0.6730 0.6251 0.8300 0.034 Uiso 1 1 calc R U . . .
C1D C 0.0151(12) 0.4927(16) 0.066(2) 0.011(6) Uani 1 1 d . . . . .
H1D H 0.0135 0.4497 0.0349 0.013 Uiso 1 1 calc R U . . .
C6B C 0.6185(14) 0.3913(19) 0.357(2) 0.023(8) Uani 1 1 d . . . . .
H6B H 0.6061 0.3619 0.3132 0.027 Uiso 1 1 calc R U . . .
C8A C 0.8392(13) 0.415(2) 0.979(2) 0.022(8) Uani 1 1 d . . . . .
H8A H 0.8122 0.3965 1.0169 0.027 Uiso 1 1 calc R U . . .
C13A C 0.9497(11) 0.6416(17) 0.9204(19) 0.010(6) Uani 1 1 d . . . . .
C9A C 0.8515(12) 0.6779(16) 1.223(2) 0.011(6) Uani 1 1 d . . . . .
H9A H 0.8899 0.6641 1.2325 0.014 Uiso 1 1 calc R U . . .
C15C C 0.3862(12) 0.7483(17) 0.5791(19) 0.012(6) Uani 1 1 d . . . . .
C7C C 0.3405(19) 0.885(2) 0.601(3) 0.039(11) Uani 1 1 d . . . . .
H7C H 0.3242 0.9310 0.6108 0.047 Uiso 1 1 calc R U . . .
C7D C 0.1409(14) 0.878(2) 0.091(2) 0.024(8) Uani 1 1 d . . . . .
H7D H 0.1555 0.9247 0.0990 0.029 Uiso 1 1 calc R U . . .
C3C C 0.5075(14) 0.573(3) 0.689(2) 0.032(10) Uani 1 1 d . . . . .
H3C H 0.5281 0.5772 0.7386 0.038 Uiso 1 1 calc R U . . .
C9B C 0.6481(13) 0.655(2) 0.721(2) 0.024(8) Uani 1 1 d . . . . .
H9B H 0.6126 0.6301 0.7251 0.028 Uiso 1 1 calc R U . . .
C13B C 0.5540(11) 0.6261(17) 0.4194(19) 0.010(6) Uani 1 1 d . . . . .
C14D C 0.0861(11) 0.6618(14) 0.0482(16) 0.003(5) Uani 1 1 d . . . . .
C6D C 0.0988(13) 0.854(2) 0.138(2) 0.023(8) Uani 1 1 d . . . . .
H6D H 0.0812 0.8856 0.1753 0.028 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'
I I -0.3257 6.8362 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1D Pt1D Br1D 98.0(7) . . ?
N1D Pt1D N2D 173.6(10) . . ?
N2D Pt1D Br1D 88.4(8) . . ?
C17D Pt1D Br1D 177.1(8) . . ?
C17D Pt1D N1D 79.6(11) . . ?
C17D Pt1D N2D 94.1(12) . . ?
N1C Pt1C Br1C 96.1(7) . . ?
N1C Pt1C N2C 174.4(10) . . ?
N2C Pt1C Br1C 89.3(7) . . ?
C17C Pt1C Br1C 174.7(7) . . ?
C17C Pt1C N1C 81.6(11) . . ?
C17C Pt1C N2C 93.1(11) . . ?
N2B Pt1B Br1B 89.0(7) . . ?
N2B Pt1B N1B 172.5(10) . . ?
N1B Pt1B Br1B 98.3(8) . . ?
C17B Pt1B Br1B 176.1(7) . . ?
C17B Pt1B N2B 94.3(10) . . ?
C17B Pt1B N1B 78.4(11) . . ?
N2A Pt1A Br1A 89.6(6) . . ?
N2A Pt1A N1A 173.0(10) . . ?
N1A Pt1A Br1A 97.0(8) . . ?
C17A Pt1A Br1A 175.5(8) . . ?
C17A Pt1A N2A 93.9(10) . . ?
C17A Pt1A N1A 79.7(11) . . ?
C17D S1D C16D 92.5(13) . . ?
C17C S1C C16C 91.4(16) . . ?
C17B S1B C16B 91.7(14) . . ?
C16A S1A C17A 93.4(15) . . ?
C11A N2A Pt1A 125(2) . . ?
C11A N2A C9A 114(3) . . ?
C9A N2A Pt1A 120.6(18) . . ?
N1D C13D C14D 111(2) . . ?
C4D C13D N1D 121(3) . . ?
C4D C13D C14D 128(3) . . ?
C1A N1A Pt1A 127(2) . . ?
C1A N1A C13A 119(3) . . ?
C13A N1A Pt1A 114.1(19) . . ?
C15B C14B C17B 117(3) . . ?
C15B C14B C13B 133(3) . . ?
C17B C14B C13B 111(3) . . ?
C11B N2B Pt1B 124(2) . . ?
C11B N2B C9B 116(3) . . ?
C9B N2B Pt1B 120(2) . . ?
C15A C14A C17A 115(3) . . ?
C15A C14A C13A 133(3) . . ?
C17A C14A C13A 111(3) . . ?
C10C C18C I1C 117(2) . . ?
C12C C18C I1C 120(2) . . ?
C12C C18C C10C 122(3) . . ?
C1B N1B Pt1B 124(2) . . ?
C13B N1B Pt1B 117(2) . . ?
C13B N1B C1B 119(3) . . ?
C12D C18D I1D 117(2) . . ?
C10D C18D I1D 123(2) . . ?
C10D C18D C12D 120(3) . . ?
N1C C13C C14C 112(3) . . ?
C4C C13C N1C 120(3) . . ?
C4C C13C C14C 128(4) . . ?
C13C N1C Pt1C 114.0(19) . . ?
C1C N1C Pt1C 126(2) . . ?
C1C N1C C13C 120(3) . . ?
C18D C12D H12D 122.1 . . ?
C11D C12D C18D 116(3) . . ?
C11D C12D H12D 122.1 . . ?
C13D N1D Pt1D 116.7(19) . . ?
C1D N1D Pt1D 123(2) . . ?
C1D N1D C13D 121(3) . . ?
N2A C11A H11A 115.9 . . ?
C12A C11A N2A 128(3) . . ?
C12A C11A H11A 115.9 . . ?
C14A C15A C16A 111(3) . . ?
C5A C15A C14A 132(3) . . ?
C5A C15A C16A 117(3) . . ?
S1A C17A Pt1A 130.6(16) . . ?
C14A C17A Pt1A 120(2) . . ?
C14A C17A S1A 110(2) . . ?
N1A C1A H1A 117.2 . . ?
C2A C1A N1A 126(3) . . ?
C2A C1A H1A 117.2 . . ?
N1B C1B H1B 119.6 . . ?
C2B C1B N1B 121(3) . . ?
C2B C1B H1B 119.6 . . ?
N2B C11B H11B 116.0 . . ?
N2B C11B C12B 128(3) . . ?
C12B C11B H11B 116.0 . . ?
C3D C2D H2D 119.6 . . ?
C3D C2D C1D 121(3) . . ?
C1D C2D H2D 119.5 . . ?
C11D N2D Pt1D 121.1(19) . . ?
C11D N2D C9D 118(3) . . ?
C9D N2D Pt1D 120(2) . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C13A 120(3) . . ?
C13A C4A H4A 120.0 . . ?
C11A C12A H12A 121.8 . . ?
C11A C12A C18A 116(3) . . ?
C18A C12A H12A 121.7 . . ?
C14B C15B C16B 111(3) . . ?
C14B C15B C5B 136(4) . . ?
C5B C15B C16B 114(3) . . ?
C18C C10C H10C 121.6 . . ?
C18C C10C C9C 117(3) . . ?
C9C C10C H10C 121.6 . . ?
C4A C3A H3A 119.3 . . ?
C4A C3A C2A 121(3) . . ?
C2A C3A H3A 119.3 . . ?
C15A C16A S1A 110(2) . . ?
C8A C16A S1A 127(3) . . ?
C8A C16A C15A 123(3) . . ?
S1B C17B Pt1B 129.4(16) . . ?
C14B C17B Pt1B 120(2) . . ?
C14B C17B S1B 111(2) . . ?
C10C C9C H9C 118.5 . . ?
N2C C9C C10C 123(3) . . ?
N2C C9C H9C 118.5 . . ?
C12D C11D H11D 117.8 . . ?
N2D C11D C12D 124(3) . . ?
N2D C11D H11D 117.8 . . ?
C15D C5D H5D 120.6 . . ?
C15D C5D C6D 119(3) . . ?
C6D C5D H5D 120.6 . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C H2C 120.1 . . ?
C3C C2C C1C 120(3) . . ?
C6C C5C H5C 121.5 . . ?
C6C C5C C15C 117(4) . . ?
C15C C5C H5C 121.5 . . ?
C9C N2C Pt1C 122(2) . . ?
C9C N2C C11C 120(3) . . ?
C11C N2C Pt1C 118(2) . . ?
C15B C16B S1B 110(2) . . ?
C8B C16B S1B 127(3) . . ?
C8B C16B C15B 123(3) . . ?
C5A C6A H6A 118.3 . . ?
C5A C6A C7A 123(3) . . ?
C7A C6A H6A 118.3 . . ?
S1C C17C Pt1C 130.2(16) . . ?
C14C C17C Pt1C 113(2) . . ?
C14C C17C S1C 117(2) . . ?
C13C C4C H4C 120.0 . . ?
C13C C4C C3C 120(4) . . ?
C3C C4C H4C 120.0 . . ?
C16D C8D H8D 121.2 . . ?
C7D C8D H8D 121.2 . . ?
C7D C8D C16D 118(3) . . ?
C3B C4B H4B 120.8 . . ?
C3B C4B C13B 118(3) . . ?
C13B C4B H4B 120.8 . . ?
S1D C17D Pt1D 131.0(16) . . ?
C14D C17D Pt1D 117(2) . . ?
C14D C17D S1D 111(2) . . ?
C15A C5A C6A 120(3) . . ?
C15A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
N2C C11C H11C 121.0 . . ?
N2C C11C C12C 118(3) . . ?
C12C C11C H11C 121.0 . . ?
N2D C9D H9D 120.4 . . ?
C10D C9D N2D 119(3) . . ?
C10D C9D H9D 120.4 . . ?
C18C C12C C11C 120(3) . . ?
C18C C12C H12C 120.1 . . ?
C11C C12C H12C 120.1 . . ?
N1C C1C C2C 122(3) . . ?
N1C C1C H1C 119.1 . . ?
C2C C1C H1C 119.1 . . ?
C16B C8B H8B 119.7 . . ?
C7B C8B C16B 121(3) . . ?
C7B C8B H8B 119.7 . . ?
C15B C5B H5B 118.5 . . ?
C15B C5B C6B 123(3) . . ?
C6B C5B H5B 118.5 . . ?
C1A C2A C3A 116(3) . . ?
C1A C2A H2A 122.3 . . ?
C3A C2A H2A 122.2 . . ?
C18A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C9A C10A C18A 119(3) . . ?
C11B C12B H12B 123.0 . . ?
C11B C12B C18B 114(3) . . ?
C18B C12B H12B 123.0 . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B C4B 119(3) . . ?
C2B C3B H3B 120.7 . . ?
C18D C10D C9D 122(3) . . ?
C18D C10D H10D 118.9 . . ?
C9D C10D H10D 118.8 . . ?
C5C C6C H6C 117.7 . . ?
C7C C6C C5C 125(4) . . ?
C7C C6C H6C 117.7 . . ?
C1B C2B C3B 121(3) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B H2B 119.2 . . ?
C12B C18B I1B 119(2) . . ?
C10B C18B I1B 123(3) . . ?
C10B C18B C12B 118(3) . . ?
C5D C15D C16D 120(3) . . ?
C5D C15D C14D 131(3) . . ?
C16D C15D C14D 108(2) . . ?
C2D C3D H3D 121.0 . . ?
C2D C3D C4D 118(3) . . ?
C4D C3D H3D 121.1 . . ?
C13C C14C C15C 131(3) . . ?
C17C C14C C13C 119(3) . . ?
C17C C14C C15C 110(3) . . ?
C16C C8C H8C 121.9 . . ?
C16C C8C C7C 116(4) . . ?
C7C C8C H8C 121.9 . . ?
C8C C16C S1C 124(3) . . ?
C8C C16C C15C 125(3) . . ?
C15C C16C S1C 111(3) . . ?
C8D C16D S1D 126(2) . . ?
C15D C16D S1D 113(2) . . ?
C15D C16D C8D 120(3) . . ?
C13D C4D C3D 120(3) . . ?
C13D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C6A C7A H7A 121.3 . . ?
C6A C7A C8A 117(3) . . ?
C8A C7A H7A 121.4 . . ?
C8B C7B H7B 121.2 . . ?
C8B C7B C6B 118(3) . . ?
C6B C7B H7B 121.2 . . ?
C12A C18A I1A 119(2) . . ?
C10A C18A I1A 124(3) . . ?
C10A C18A C12A 117(3) . . ?
C18B C10B H10B 119.7 . . ?
C9B C10B C18B 121(3) . . ?
C9B C10B H10B 119.7 . . ?
N1D C1D C2D 119(3) . . ?
N1D C1D H1D 120.3 . . ?
C2D C1D H1D 120.3 . . ?
C5B C6B C7B 122(3) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C16A C8A C7A 119(3) . . ?
C16A C8A H8A 120.5 . . ?
C7A C8A H8A 120.4 . . ?
N1A C13A C14A 116(3) . . ?
N1A C13A C4A 118(3) . . ?
C4A C13A C14A 126(3) . . ?
N2A C9A H9A 117.6 . . ?
C10A C9A N2A 125(3) . . ?
C10A C9A H9A 117.6 . . ?
C5C C15C C14C 132(3) . . ?
C16C C15C C5C 117(3) . . ?
C16C C15C C14C 112(3) . . ?
C6C C7C C8C 120(4) . . ?
C6C C7C H7C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C8D C7D H7D 119.3 . . ?
C6D C7D C8D 121(3) . . ?
C6D C7D H7D 119.3 . . ?
C2C C3C C4C 119(3) . . ?
C2C C3C H3C 120.5 . . ?
C4C C3C H3C 120.5 . . ?
N2B C9B H9B 118.6 . . ?
C10B C9B N2B 123(3) . . ?
C10B C9B H9B 118.6 . . ?
N1B C13B C14B 114(3) . . ?
N1B C13B C4B 121(3) . . ?
C4B C13B C14B 124(3) . . ?
C13D C14D C15D 130(2) . . ?
C17D C14D C13D 115(2) . . ?
C17D C14D C15D 114(2) . . ?
C5D C6D H6D 119.4 . . ?
C7D C6D C5D 121(3) . . ?
C7D C6D H6D 119.4 . . ?
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
Pt1D Br1D 2.497(3) . ?
Pt1D N1D 2.02(3) . ?
Pt1D N2D 2.02(3) . ?
Pt1D C17D 1.94(3) . ?
Pt1C Br1C 2.483(4) . ?
Pt1C N1C 2.00(3) . ?
Pt1C N2C 2.03(3) . ?
Pt1C C17C 1.99(3) . ?
Pt1B Br1B 2.483(4) . ?
Pt1B N2B 2.03(3) . ?
Pt1B N1B 2.05(2) . ?
Pt1B C17B 1.96(3) . ?
Pt1A Br1A 2.492(4) . ?
Pt1A N2A 2.02(3) . ?
Pt1A N1A 2.05(3) . ?
Pt1A C17A 1.93(3) . ?
I1D C18D 2.09(3) . ?
I1C C18C 2.13(3) . ?
I1B C18B 2.10(3) . ?
I1A C18A 2.08(3) . ?
S1D C17D 1.74(3) . ?
S1D C16D 1.75(3) . ?
S1C C17C 1.69(3) . ?
S1C C16C 1.78(4) . ?
S1B C17B 1.73(3) . ?
S1B C16B 1.76(3) . ?
S1A C17A 1.75(3) . ?
S1A C16A 1.75(3) . ?
N2A C11A 1.32(4) . ?
N2A C9A 1.37(4) . ?
C13D N1D 1.38(4) . ?
C13D C4D 1.36(4) . ?
C13D C14D 1.46(4) . ?
N1A C1A 1.35(4) . ?
N1A C13A 1.39(4) . ?
C14B C15B 1.36(5) . ?
C14B C17B 1.39(4) . ?
C14B C13B 1.49(4) . ?
N2B C11B 1.29(4) . ?
N2B C9B 1.37(4) . ?
C14A C15A 1.41(5) . ?
C14A C17A 1.42(4) . ?
C14A C13A 1.44(4) . ?
C18C C10C 1.37(4) . ?
C18C C12C 1.35(4) . ?
N1B C1B 1.40(4) . ?
N1B C13B 1.33(4) . ?
C18D C12D 1.43(4) . ?
C18D C10D 1.35(5) . ?
C13C N1C 1.42(4) . ?
C13C C4C 1.39(4) . ?
C13C C14C 1.42(5) . ?
N1C C1C 1.31(4) . ?
C12D H12D 0.9500 . ?
C12D C11D 1.38(4) . ?
N1D C1D 1.30(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.30(5) . ?
C15A C16A 1.47(4) . ?
C15A C5A 1.37(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.33(4) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.33(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.34(5) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.33(5) . ?
C2D C1D 1.46(4) . ?
N2D C11D 1.35(4) . ?
N2D C9D 1.38(3) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.36(5) . ?
C4A C13A 1.40(4) . ?
C12A H12A 0.9500 . ?
C12A C18A 1.45(5) . ?
C15B C16B 1.47(5) . ?
C15B C5B 1.39(5) . ?
C10C H10C 0.9500 . ?
C10C C9C 1.37(4) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.43(5) . ?
C16A C8A 1.36(5) . ?
C9C H9C 0.9500 . ?
C9C N2C 1.35(4) . ?
C11D H11D 0.9500 . ?
C5D H5D 0.9500 . ?
C5D C15D 1.37(5) . ?
C5D C6D 1.41(5) . ?
C2C H2C 0.9500 . ?
C2C C1C 1.44(5) . ?
C2C C3C 1.35(6) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.40(6) . ?
C5C C15C 1.41(5) . ?
N2C C11C 1.36(4) . ?
C16B C8B 1.40(5) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.39(5) . ?
C6A C7A 1.40(5) . ?
C17C C14C 1.35(4) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.42(6) . ?
C8D H8D 0.9500 . ?
C8D C16D 1.41(4) . ?
C8D C7D 1.40(5) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.40(4) . ?
C4B C13B 1.41(4) . ?
C17D C14D 1.36(4) . ?
C5A H5A 0.9500 . ?
C11C H11C 0.9500 . ?
C11C C12C 1.42(4) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.38(4) . ?
C12C H12C 0.9500 . ?
C1C H1C 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C7B 1.36(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.38(5) . ?
C2A H2A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C18A 1.39(4) . ?
C10A C9A 1.31(5) . ?
C12B H12B 0.9500 . ?
C12B C18B 1.45(4) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.37(5) . ?
C10D H10D 0.9500 . ?
C6C H6C 0.9500 . ?
C6C C7C 1.28(7) . ?
C2B H2B 0.9500 . ?
C18B C10B 1.36(4) . ?
C15D C16D 1.40(4) . ?
C15D C14D 1.51(4) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.42(5) . ?
C14C C15C 1.51(5) . ?
C8C H8C 0.9500 . ?
C8C C16C 1.33(5) . ?
C8C C7C 1.44(5) . ?
C16C C15C 1.39(5) . ?
C4D H4D 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.43(5) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.43(5) . ?
C10B H10B 0.9500 . ?
C10B C9B 1.31(5) . ?
C1D H1D 0.9500 . ?
C6B H6B 0.9500 . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C7C H7C 0.9500 . ?
C7D H7D 0.9500 . ?
C7D C6D 1.34(5) . ?
C3C H3C 0.9500 . ?
C9B H9B 0.9500 . ?
C6D H6D 0.9500 . ?
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
Pt1D N1D C1D C2D 173.9(19) . . . . ?
Pt1D N2D C11D C12D 177(3) . . . . ?
Pt1D N2D C9D C10D -174(2) . . . . ?
Pt1D C17D C14D C13D 6(3) . . . . ?
Pt1D C17D C14D C15D -177.9(18) . . . . ?
Pt1C N1C C1C C2C -170(2) . . . . ?
Pt1C N2C C11C C12C 175(2) . . . . ?
Pt1C C17C C14C C13C -7(4) . . . . ?
Pt1C C17C C14C C15C 176.9(19) . . . . ?
Pt1B N2B C11B C12B -177(3) . . . . ?
Pt1B N2B C9B C10B 178(3) . . . . ?
Pt1B N1B C1B C2B 176(2) . . . . ?
Pt1B N1B C13B C14B 3(3) . . . . ?
Pt1B N1B C13B C4B -174(2) . . . . ?
Pt1A N2A C11A C12A 175(3) . . . . ?
Pt1A N2A C9A C10A -177(3) . . . . ?
Pt1A N1A C1A C2A -176(2) . . . . ?
Pt1A N1A C13A C14A -2(3) . . . . ?
Pt1A N1A C13A C4A 173(2) . . . . ?
I1D C18D C12D C11D -174(3) . . . . ?
I1D C18D C10D C9D 177(3) . . . . ?
I1C C18C C10C C9C 176(3) . . . . ?
I1C C18C C12C C11C -174(2) . . . . ?
I1B C18B C10B C9B -174(3) . . . . ?
S1D C17D C14D C13D -177.1(19) . . . . ?
S1D C17D C14D C15D -1(3) . . . . ?
S1C C17C C14C C13C 176(2) . . . . ?
S1C C17C C14C C15C -1(3) . . . . ?
S1C C16C C15C C5C 178(2) . . . . ?
S1C C16C C15C C14C 1(4) . . . . ?
S1B C16B C8B C7B 178(3) . . . . ?
S1A C16A C8A C7A -178(3) . . . . ?
N2A C11A C12A C18A 0(6) . . . . ?
C13D N1D C1D C2D -2(4) . . . . ?
N1A C1A C2A C3A 3(4) . . . . ?
C14B C15B C16B S1B 2(3) . . . . ?
C14B C15B C16B C8B 178(3) . . . . ?
C14B C15B C5B C6B 180(4) . . . . ?
N2B C11B C12B C18B 6(5) . . . . ?
C14A C15A C16A S1A 0(3) . . . . ?
C14A C15A C16A C8A -177(3) . . . . ?
C14A C15A C5A C6A 179(3) . . . . ?
C18C C10C C9C N2C -5(5) . . . . ?
N1B C1B C2B C3B -6(5) . . . . ?
C18D C12D C11D N2D -4(5) . . . . ?
C13C N1C C1C C2C 2(4) . . . . ?
C13C C4C C3C C2C 0(5) . . . . ?
C13C C14C C15C C5C 7(6) . . . . ?
C13C C14C C15C C16C -176(3) . . . . ?
N1C C13C C4C C3C -1(4) . . . . ?
N1C C13C C14C C17C 7(4) . . . . ?
N1C C13C C14C C15C -177(3) . . . . ?
C12D C18D C10D C9D -2(5) . . . . ?
N1D C13D C4D C3D 2(4) . . . . ?
N1D C13D C14D C17D -6(3) . . . . ?
N1D C13D C14D C15D 178(3) . . . . ?
C11A N2A C9A C10A 0(4) . . . . ?
C11A C12A C18A I1A -178(3) . . . . ?
C11A C12A C18A C10A 4(5) . . . . ?
C15A C14A C17A Pt1A 177(2) . . . . ?
C15A C14A C17A S1A 0(3) . . . . ?
C15A C14A C13A N1A -176(3) . . . . ?
C15A C14A C13A C4A 8(6) . . . . ?
C15A C16A C8A C7A -3(5) . . . . ?
C17A S1A C16A C15A 0(2) . . . . ?
C17A S1A C16A C8A 176(3) . . . . ?
C17A C14A C15A C16A 1(4) . . . . ?
C17A C14A C15A C5A -178(3) . . . . ?
C17A C14A C13A N1A 4(4) . . . . ?
C17A C14A C13A C4A -172(3) . . . . ?
C1A N1A C13A C14A -179(3) . . . . ?
C1A N1A C13A C4A -4(4) . . . . ?
C1B N1B C13B C14B 177(2) . . . . ?
C1B N1B C13B C4B 0(4) . . . . ?
C11B N2B C9B C10B 2(5) . . . . ?
C11B C12B C18B I1B 174(2) . . . . ?
C11B C12B C18B C10B -10(5) . . . . ?
C2D C3D C4D C13D 0(4) . . . . ?
N2D C9D C10D C18D -1(5) . . . . ?
C4A C3A C2A C1A -3(4) . . . . ?
C15B C14B C17B Pt1B -178(2) . . . . ?
C15B C14B C17B S1B 0(3) . . . . ?
C15B C14B C13B N1B 179(3) . . . . ?
C15B C14B C13B C4B -5(5) . . . . ?
C15B C16B C8B C7B 3(6) . . . . ?
C15B C5B C6B C7B 2(5) . . . . ?
C10C C18C C12C C11C -1(5) . . . . ?
C10C C9C N2C Pt1C -173(3) . . . . ?
C10C C9C N2C C11C 6(5) . . . . ?
C3A C4A C13A N1A 3(4) . . . . ?
C3A C4A C13A C14A 179(3) . . . . ?
C16A S1A C17A Pt1A -177(2) . . . . ?
C16A S1A C17A C14A 0(2) . . . . ?
C16A C15A C5A C6A 1(5) . . . . ?
C17B S1B C16B C15B -2(2) . . . . ?
C17B S1B C16B C8B -177(3) . . . . ?
C17B C14B C15B C16B -1(4) . . . . ?
C17B C14B C15B C5B 179(3) . . . . ?
C17B C14B C13B N1B -5(4) . . . . ?
C17B C14B C13B C4B 172(3) . . . . ?
C9C N2C C11C C12C -4(5) . . . . ?
C11D N2D C9D C10D 1(5) . . . . ?
C5D C15D C16D S1D 179(2) . . . . ?
C5D C15D C16D C8D 1(4) . . . . ?
C5D C15D C14D C13D -2(5) . . . . ?
C5D C15D C14D C17D -178(3) . . . . ?
C5C C6C C7C C8C -4(7) . . . . ?
N2C C11C C12C C18C 2(5) . . . . ?
C16B S1B C17B Pt1B 178.6(19) . . . . ?
C16B S1B C17B C14B 1(2) . . . . ?
C16B C15B C5B C6B 0(5) . . . . ?
C16B C8B C7B C6B -1(6) . . . . ?
C6A C7A C8A C16A 0(5) . . . . ?
C17C S1C C16C C8C -178(3) . . . . ?
C17C S1C C16C C15C -1(3) . . . . ?
C17C C14C C15C C5C -177(3) . . . . ?
C17C C14C C15C C16C 0(4) . . . . ?
C4C C13C N1C Pt1C 173(2) . . . . ?
C4C C13C N1C C1C 0(4) . . . . ?
C4C C13C C14C C17C -170(3) . . . . ?
C4C C13C C14C C15C 6(5) . . . . ?
C8D C7D C6D C5D 7(5) . . . . ?
C4B C3B C2B C1B 7(4) . . . . ?
C17D S1D C16D C8D 177(3) . . . . ?
C17D S1D C16D C15D 0(2) . . . . ?
C5A C15A C16A S1A 178(2) . . . . ?
C5A C15A C16A C8A 2(5) . . . . ?
C5A C6A C7A C8A 3(5) . . . . ?
C9D N2D C11D C12D 2(5) . . . . ?
C12C C18C C10C C9C 3(5) . . . . ?
C1C C2C C3C C4C 2(5) . . . . ?
C8B C7B C6B C5B -2(6) . . . . ?
C5B C15B C16B S1B -178(2) . . . . ?
C5B C15B C16B C8B -3(5) . . . . ?
C12B C18B C10B C9B 10(6) . . . . ?
C3B C4B C13B C14B -176(3) . . . . ?
C3B C4B C13B N1B 1(4) . . . . ?
C10D C18D C12D C11D 4(5) . . . . ?
C6C C5C C15C C14C 178(3) . . . . ?
C6C C5C C15C C16C 1(5) . . . . ?
C18B C10B C9B N2B -7(6) . . . . ?
C15D C5D C6D C7D -9(5) . . . . ?
C3D C2D C1D N1D 4(4) . . . . ?
C14C C13C N1C Pt1C -4(3) . . . . ?
C14C C13C N1C C1C -177(3) . . . . ?
C14C C13C C4C C3C 176(3) . . . . ?
C8C C16C C15C C5C -4(5) . . . . ?
C8C C16C C15C C14C 178(3) . . . . ?
C16C S1C C17C Pt1C -176(2) . . . . ?
C16C S1C C17C C14C 1(3) . . . . ?
C16C C8C C7C C6C 1(5) . . . . ?
C16D S1D C17D Pt1D 177(2) . . . . ?
C16D S1D C17D C14D 0(2) . . . . ?
C16D C8D C7D C6D 0(5) . . . . ?
C16D C15D C14D C13D 176(3) . . . . ?
C16D C15D C14D C17D 0(3) . . . . ?
C4D C13D N1D Pt1D -177(2) . . . . ?
C4D C13D N1D C1D -1(4) . . . . ?
C4D C13D C14D C17D 175(3) . . . . ?
C4D C13D C14D C15D -1(5) . . . . ?
C7A C6A C5A C15A -3(5) . . . . ?
C18A C10A C9A N2A 4(5) . . . . ?
C1D C2D C3D C4D -3(4) . . . . ?
C13A N1A C1A C2A 0(4) . . . . ?
C13A C14A C15A C16A -180(3) . . . . ?
C13A C14A C15A C5A 2(6) . . . . ?
C13A C14A C17A Pt1A -3(3) . . . . ?
C13A C14A C17A S1A 180(2) . . . . ?
C13A C4A C3A C2A 0(5) . . . . ?
C9A N2A C11A C12A -2(5) . . . . ?
C9A C10A C18A I1A 177(3) . . . . ?
C9A C10A C18A C12A -6(5) . . . . ?
C15C C5C C6C C7C 3(6) . . . . ?
C7C C8C C16C S1C -179(3) . . . . ?
C7C C8C C16C C15C 4(5) . . . . ?
C7D C8D C16D S1D 179(2) . . . . ?
C7D C8D C16D C15D -4(5) . . . . ?
C3C C2C C1C N1C -3(5) . . . . ?
C9B N2B C11B C12B -2(5) . . . . ?
C13B C14B C15B C16B 175(3) . . . . ?
C13B C14B C15B C5B -5(6) . . . . ?
C13B C14B C17B Pt1B 5(3) . . . . ?
C13B C14B C17B S1B -177.3(19) . . . . ?
C13B N1B C1B C2B 2(4) . . . . ?
C13B C4B C3B C2B -4(4) . . . . ?
C14D C13D N1D Pt1D 4(3) . . . . ?
C14D C13D N1D C1D -180(3) . . . . ?
C14D C13D C4D C3D -179(3) . . . . ?
C14D C15D C16D S1D 0(3) . . . . ?
C14D C15D C16D C8D -178(3) . . . . ?
C6D C5D C15D C16D 5(4) . . . . ?
C6D C5D C15D C14D -176(3) . . . . ?
