#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:18:43 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060349.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_7060349
loop_
_publ_author_name
'Katkova, Svetlana A.'
'Luzyanin, Konstantin V.'
'Novikov, Alexander S.'
'Kinzhalov, Mikhail A.'
_publ_section_title
;
 Modulation of luminescence properties for
 [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with
 halosubstituted perfluorinated arenes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2948
_journal_page_last               2952
_journal_paper_doi               10.1039/D0NJ05457G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H17 Cl N2 Pt, Br C6 F5'
_chemical_formula_sum            'C32 H17 Br Cl F5 N2 Pt'
_chemical_formula_weight         834.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.4414(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8227(2)
_cell_length_b                   7.06822(5)
_cell_length_c                   29.0394(2)
_cell_measurement_reflns_used    30014
_cell_measurement_temperature    117.6(2)
_cell_measurement_theta_max      72.5960
_cell_measurement_theta_min      1.6210
_cell_volume                     5644.06(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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_environment      N~2~
_diffrn_ambient_temperature      117.6(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00   6.00   0.50    0.20    --  -38.82  48.00-149.00  126
  2  ω    -84.00 -49.00   0.50    0.20    --  -38.82 -48.00  62.00   70
  3  ω    -21.00   6.00   0.50    0.20    --   38.82 -48.00  62.00   54
  4  ω     48.00 103.00   0.50    0.20    --   38.82  48.00-149.00  110
  5  ω     42.00 123.00   0.50    0.20    --  104.92 -48.00  62.00  162
  6  ω     88.00 150.00   0.50    0.20    --  104.92  48.00-149.00  124
  7  ω      1.00  27.00   0.50    0.20    --  -38.82  32.00   0.00   52
  8  ω    -71.00  -2.00   0.50    0.20    --  -38.82 104.00 -30.00  138
  9  ω    -54.00 -13.00   0.50    0.20    --  -38.82  21.00 -30.00   82
 10  ω     -7.00  27.00   0.50    0.20    --  -38.82  21.00 -30.00   68
 11  ω    -49.00 -23.00   0.50    0.20    --  -38.82  32.00   0.00   52
 12  ω    -36.00  -3.00   0.50    0.20    --   38.82 -11.00 150.00   66
 13  ω     15.00  74.00   0.50    0.20    --   38.82 -11.00 150.00  118
 14  ω     19.00 102.00   0.50    0.20    --   38.82  54.00-120.00  166
 15  ω      2.00  55.00   0.50    0.20    --   38.82 -43.00 -60.00  106
 16  ω     27.00 105.00   0.50    0.20    --   38.82  43.00 150.00  156
 17  ω    -11.00  18.00   0.50    0.20    --   38.82 -21.00  60.00   58
 18  ω     17.00  42.00   0.50    0.20    --   38.82 -48.00  62.00   50
 19  ω     13.00  52.00   0.50    0.20    --   38.82 -32.00-120.00   78
 20  ω     55.00  93.00   0.50    0.20    --  104.92   7.00  30.00   76
 21  ω     97.00 137.00   0.50    0.20    --  104.92  30.00  30.00   80
 22  ω     47.00 119.00   0.50    0.20    --  104.92 -30.00   0.00  144
 23  ω     55.00 121.00   0.50    0.20    --  104.92 -61.00-150.00  132
 24  ω     94.00 123.00   0.50    0.20    --  104.92 -45.00 -90.00   58
 25  ω     90.00 156.00   0.50    0.20    --  104.92  37.00 -90.00  132
 26  ω     33.00  58.00   0.50    0.20    --  104.92 -22.00 -60.00   50
 27  ω     91.00 146.00   0.50    0.20    --  104.92  45.00-180.00  110
 28  ω     43.00 123.00   0.50    0.20    --  104.92 -22.00-150.00  160
 29  ω     92.00 118.00   0.50    0.20    --  104.92 -22.00 -60.00   52
 30  ω    124.00 150.00   0.50    0.20    --  104.92  30.00 120.00   52
 31  ω     44.00  82.00   0.50    0.20    --  104.92 -45.00 -90.00   76
 32  ω    102.00 127.00   0.50    0.20    --  104.92 -61.00 -30.00   50
 33  ω     40.00  86.00   0.50    0.20    --  104.92 -61.00 -30.00   92
 34  ω     86.00 148.00   0.50    0.20    --  104.92  22.00-180.00  124
 35  ω     75.00 100.00   0.50    0.20    --  104.92-133.00  60.00   50
 36  ω    -40.00 -15.00   0.50    0.20    --  -38.82  48.00-149.00   50
 37  ω    -10.00  16.00   0.50    0.20    --  -38.82  32.00 -60.00   52
 38  ω    -41.00 -15.00   0.50    0.20    --  -38.82  32.00 -60.00   52
 39  ω    -26.00   1.00   0.50    0.20    --  -38.82  65.00-150.00   54
 40  ω     74.00 108.00   0.50    0.20    --   38.82  32.00 -30.00   68
 41  ω     24.00  50.00   0.50    0.20    --   38.82 -21.00  60.00   52
 42  ω     73.00 102.00   0.50    0.20    --   38.82  54.00 -60.00   58
 43  ω     34.00  60.00   0.50    0.20    --   38.82  32.00 -30.00   52
 44  ω     18.00  74.00   0.50    0.20    --   38.82  65.00   0.00  112
 45  ω     32.00  57.00   0.50    0.20    --   38.82  54.00 -30.00   50
 46  ω     39.00  64.00   0.50    0.20    --   38.82  32.00  30.00   50
 47  ω     17.00 102.00   0.50    0.20    --   38.82  65.00 -60.00  170
 48  ω     78.00 103.00   0.50    0.20    --   38.82  54.00 -30.00   50
 49  ω    -24.00   2.00   0.50    0.20    --   38.82 -21.00  60.00   52
 50  ω     28.00  58.00   0.50    0.20    --   38.82  54.00 -60.00   60
 51  ω     27.00  53.00   0.50    0.20    --   38.82  65.00 -30.00   52
 52  ω     92.00 118.00   0.50    0.20    --  104.92 -22.00 -30.00   52
 53  ω    117.00 143.00   0.50    0.20    --  104.92  61.00-120.00   52
 54  ω    113.00 139.00   0.50    0.20    --  104.92  83.00 -21.92   52
 55  ω     84.00 109.00   0.50    0.20    --  104.92  61.00-120.00   50
 56  ω     78.00 103.00   0.50    0.20    --  104.92  77.00 -90.00   50
 57  ω    114.00 157.00   0.50    0.20    --  104.92  77.00 -60.00   86
 58  ω     77.00 102.00   0.50    0.20    --  104.92  83.00 -21.92   50
 59  ω     88.00 114.00   0.50    0.20    --  104.92  53.00 -90.00   52
 60  ω    131.00 157.00   0.50    0.20    --  104.92  77.00 -90.00   52
 61  ω     87.00 119.00   0.50    0.20    --  104.92  45.00 -60.00   64
 62  ω     80.00 105.00   0.50    0.20    --  104.92  70.00 -40.48   50
 63  ω    113.00 156.00   0.50    0.20    --  104.92  70.00 -40.48   86
 64  ω     83.00 108.00   0.50    0.20    --  104.92  61.00 -90.00   50
 65  ω    120.00 146.00   0.50    0.20    --  104.92  61.00 -90.00   52
 66  ω     70.00 138.00   0.50    0.20    --  104.92 133.00   0.00  136
 67  ω     81.00 107.00   0.50    0.20    --  104.92  15.00 150.00   52
 68  ω     82.00 107.00   0.50    0.20    --  104.92  64.00 -59.34   50
 69  ω     78.00 103.00   0.50    0.20    --  104.92  77.00 -60.00   50
 70  ω     85.00 142.00   0.50    0.20    --  104.92  53.00   0.00  114
 71  ω     78.00 104.00   0.50    0.20    --  104.92  77.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0326529000
_diffrn_orient_matrix_UB_12      -0.0940858000
_diffrn_orient_matrix_UB_13      0.0268019000
_diffrn_orient_matrix_UB_21      -0.0451922000
_diffrn_orient_matrix_UB_22      0.0891904000
_diffrn_orient_matrix_UB_23      -0.0360444000
_diffrn_orient_matrix_UB_31      -0.0055014000
_diffrn_orient_matrix_UB_32      -0.1752094000
_diffrn_orient_matrix_UB_33      -0.0327851000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.497
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+13.9344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9817
_reflns_number_total             10188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           11511-ars-104
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_original_cell_volume        5644.05(8)
_cod_database_code               7060349
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H17 Cl1 N2 Pt1 F5 Br1 '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.343
_shelx_estimated_absorpt_t_min   0.243
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C38(H38), C4(H4), C39(H39), C25(H25), C11(H11), C29(H29),
 C40(H40), C13(H13), C41(H41), C51(H51), C30(H30), C33(H33), C50(H50), C6(H6),
 C15(H15), C18(H18), C37(H37), C45(H45), C14(H14), C32(H32), C49(H49), C17(H17),
  C7(H7), C16(H16), C24(H24), C22(H22), C23(H23), C12(H12), C43(H43), C44(H44),
 C48(H48), C42(H42)
;
_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 2.110
_oxdiff_exptl_absorpt_empirical_full_min 0.646
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.48493(2) 0.14591(3) 0.29827(2) 0.01588(6) Uani 1 1 d . . . . .
Pt2 Pt 0.72608(2) 1.02574(3) 0.54334(2) 0.01578(6) Uani 1 1 d . . . . .
Br2S Br 0.56157(2) 0.76112(7) 0.42227(2) 0.02596(11) Uani 1 1 d . . . . .
Br1S Br 0.18416(2) 0.38420(8) 0.32091(2) 0.02971(12) Uani 1 1 d . . . . .
Cl1 Cl 0.39911(4) 0.08996(19) 0.27525(4) 0.0270(2) Uani 1 1 d . . . . .
Cl2 Cl 0.64011(4) 0.97885(18) 0.52065(4) 0.0264(2) Uani 1 1 d . . . . .
F10S F 0.56966(9) 0.6949(4) 0.32103(10) 0.0301(6) Uani 1 1 d . . . . .
F6S F 0.45237(11) 0.6987(5) 0.40496(10) 0.0344(7) Uani 1 1 d . . . . .
F9S F 0.49961(11) 0.6150(5) 0.23863(10) 0.0345(7) Uani 1 1 d . . . . .
F5S F 0.18668(10) 0.4388(5) 0.42625(11) 0.0321(7) Uani 1 1 d . . . . .
F1S F 0.29242(10) 0.4006(5) 0.32982(9) 0.0341(7) Uani 1 1 d . . . . .
F7S F 0.38283(10) 0.6185(5) 0.32192(11) 0.0394(8) Uani 1 1 d . . . . .
F3S F 0.35481(11) 0.5003(5) 0.49622(10) 0.0340(7) Uani 1 1 d . . . . .
F2S F 0.36878(10) 0.4548(5) 0.40879(11) 0.0377(8) Uani 1 1 d . . . . .
F4S F 0.26388(12) 0.4941(4) 0.50464(10) 0.0349(7) Uani 1 1 d . . . . .
F8S F 0.40590(11) 0.5827(5) 0.23836(10) 0.0364(7) Uani 1 1 d . . . . .
N2 N 0.49119(13) 0.1949(6) 0.36996(13) 0.0175(8) Uani 1 1 d . . . . .
N4 N 0.73324(13) 1.0731(6) 0.61517(13) 0.0192(8) Uani 1 1 d . . . . .
N3 N 0.72316(14) 0.9496(6) 0.43915(13) 0.0216(8) Uani 1 1 d . . . . .
N1 N 0.48293(14) 0.0402(6) 0.19621(14) 0.0236(9) Uani 1 1 d . . . . .
C20 C 0.53702(15) 0.2371(6) 0.39814(15) 0.0167(9) Uani 1 1 d . . . . .
C4S C 0.31668(17) 0.4770(7) 0.45679(16) 0.0216(10) Uani 1 1 d . . . . .
C26 C 0.55544(15) 0.2061(7) 0.32177(15) 0.0182(9) Uani 1 1 d . . . . .
C52 C 0.79712(16) 1.0713(7) 0.56667(15) 0.0181(9) Uani 1 1 d . . . . .
C21 C 0.57313(15) 0.2496(7) 0.37173(15) 0.0181(9) Uani 1 1 d . . . . .
C10S C 0.44057(17) 0.6156(7) 0.28005(16) 0.0246(10) Uani 1 1 d . . . . .
C46 C 0.77933(16) 1.1063(7) 0.64324(16) 0.0204(9) Uani 1 1 d . . . . .
C12S C 0.52394(16) 0.6753(7) 0.32206(17) 0.0213(10) Uani 1 1 d . . . . .
C8S C 0.46511(17) 0.6763(7) 0.36428(16) 0.0228(10) Uani 1 1 d . . . . .
C5S C 0.27038(17) 0.4745(7) 0.46090(15) 0.0221(10) Uani 1 1 d . . . . .
C19 C 0.54618(16) 0.2620(7) 0.44763(15) 0.0203(9) Uani 1 1 d . . . . .
H19 H 0.577376 0.291629 0.466954 0.024 Uiso 1 1 calc R . . . .
C1S C 0.23768(15) 0.4189(7) 0.37576(15) 0.0196(9) Uani 1 1 d . . . . .
C34 C 0.69518(16) 0.8779(7) 0.24126(16) 0.0216(10) Uani 1 1 d . . . . .
C5 C 0.45756(17) -0.1550(7) 0.05559(16) 0.0212(10) Uani 1 1 d . . . . .
C3S C 0.32393(16) 0.4524(7) 0.41267(16) 0.0217(10) Uani 1 1 d . . . . .
C3 C 0.51206(16) -0.0140(7) 0.12760(16) 0.0205(10) Uani 1 1 d . . . . .
H3 H 0.542085 0.038013 0.144077 0.025 Uiso 1 1 calc R . . . .
C38 C 0.70593(18) 0.9996(7) 0.08031(17) 0.0258(11) Uani 1 1 d . . . . .
H38 H 0.728598 1.062409 0.068848 0.031 Uiso 1 1 calc R . . . .
C4 C 0.50293(17) -0.0792(7) 0.08088(16) 0.0237(10) Uani 1 1 d . . . . .
H4 H 0.527308 -0.072727 0.065984 0.028 Uiso 1 1 calc R . . . .
C39 C 0.66489(18) 0.9208(8) 0.04795(16) 0.0270(11) Uani 1 1 d . . . . .
H39 H 0.659946 0.931163 0.014898 0.032 Uiso 1 1 calc R . . . .
C25 C 0.58865(16) 0.2213(7) 0.29500(17) 0.0227(10) Uani 1 1 d . . . . .
H25 H 0.578404 0.193830 0.262172 0.027 Uiso 1 1 calc R . . . .
C11 C 0.47095(17) -0.4383(7) -0.09540(17) 0.0232(10) Uani 1 1 d . . . . .
H11 H 0.500463 -0.464329 -0.072315 0.028 Uiso 1 1 calc R . . . .
C28 C 0.71800(16) 0.9196(7) 0.39075(15) 0.0188(9) Uani 1 1 d . . . . .
C8 C 0.44907(16) -0.2261(7) 0.00728(16) 0.0231(10) Uani 1 1 d . . . . .
C2S C 0.28431(16) 0.4247(7) 0.37249(15) 0.0211(10) Uani 1 1 d . . . . .
C29 C 0.75253(16) 0.9969(7) 0.37095(16) 0.0221(10) Uani 1 1 d . . . . .
H29 H 0.779750 1.059570 0.390381 0.027 Uiso 1 1 calc R . . . .
C1 C 0.48423(16) 0.0857(7) 0.23485(16) 0.0207(9) Uani 1 1 d . . . . .
C9 C 0.44125(16) -0.2875(7) -0.03284(16) 0.0232(10) Uani 1 1 d . . . . .
C40 C 0.63134(17) 0.8266(7) 0.06518(16) 0.0250(10) Uani 1 1 d . . . . .
H40 H 0.604122 0.771475 0.043624 0.030 Uiso 1 1 calc R . . . .
C11S C 0.48820(17) 0.6330(7) 0.27994(16) 0.0218(10) Uani 1 1 d . . . . .
C13 C 0.41992(19) -0.4506(7) -0.17756(17) 0.0287(11) Uani 1 1 d . . . . .
H13 H 0.415377 -0.484903 -0.209529 0.034 Uiso 1 1 calc R . . . .
C41 C 0.63821(17) 0.8141(7) 0.11496(16) 0.0225(10) Uani 1 1 d . . . . .
H41 H 0.615356 0.752070 0.126318 0.027 Uiso 1 1 calc R . . . .
C47 C 0.81578(16) 1.1083(7) 0.61720(15) 0.0201(9) Uani 1 1 d . . . . .
C51 C 0.83076(17) 1.0743(7) 0.54056(17) 0.0233(10) Uani 1 1 d . . . . .
H51 H 0.820069 1.051637 0.507508 0.028 Uiso 1 1 calc R . . . .
C30 C 0.74530(16) 0.9781(7) 0.32206(16) 0.0216(10) Uani 1 1 d . . . . .
H30 H 0.767931 1.028155 0.308354 0.026 Uiso 1 1 calc R . . . .
C33 C 0.67783(16) 0.8209(7) 0.36263(16) 0.0211(10) Uani 1 1 d . . . . .
H33 H 0.655615 0.768338 0.376500 0.025 Uiso 1 1 calc R . . . .
C2 C 0.47520(17) -0.0279(7) 0.14953(15) 0.0197(9) Uani 1 1 d . . . . .
C9S C 0.42896(17) 0.6364(7) 0.32221(18) 0.0259(11) Uani 1 1 d . . . . .
C50 C 0.87954(17) 1.1103(8) 0.56270(19) 0.0292(11) Uani 1 1 d . . . . .
H50 H 0.900989 1.111467 0.544318 0.035 Uiso 1 1 calc R . . . .
C6 C 0.42114(17) -0.1654(7) 0.07804(17) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.390822 -0.214541 0.061384 0.028 Uiso 1 1 calc R . . . .
C7S C 0.51280(16) 0.6973(7) 0.36501(15) 0.0202(9) Uani 1 1 d . . . . .
C15 C 0.38916(17) -0.3119(7) -0.11677(16) 0.0249(10) Uani 1 1 d . . . . .
H15 H 0.364002 -0.255065 -0.107906 0.030 Uiso 1 1 calc R . . . .
C6S C 0.23114(16) 0.4428(7) 0.42090(16) 0.0202(9) Uani 1 1 d . . . . .
C18 C 0.50889(18) 0.2425(8) 0.46794(16) 0.0270(11) Uani 1 1 d . . . . .
H18 H 0.514769 0.258441 0.500984 0.032 Uiso 1 1 calc R . . . .
C37 C 0.71332(17) 0.9855(7) 0.12951(16) 0.0224(10) Uani 1 1 d . . . . .
H37 H 0.741212 1.036980 0.150875 0.027 Uiso 1 1 calc R . . . .
C35 C 0.68710(16) 0.8830(7) 0.19834(16) 0.0219(10) Uani 1 1 d . . . . .
C45 C 0.78889(19) 1.1364(8) 0.69264(16) 0.0282(11) Uani 1 1 d . . . . .
H45 H 0.820466 1.160818 0.711854 0.034 Uiso 1 1 calc R . . . .
C14 C 0.38266(18) -0.3612(7) -0.16451(17) 0.0268(11) Uani 1 1 d . . . . .
H14 H 0.353370 -0.334561 -0.187864 0.032 Uiso 1 1 calc R . . . .
C32 C 0.67134(16) 0.8021(7) 0.31389(16) 0.0236(10) Uani 1 1 d . . . . .
H32 H 0.644891 0.734101 0.294855 0.028 Uiso 1 1 calc R . . . .
C27 C 0.72483(16) 0.9796(7) 0.47912(17) 0.0210(10) Uani 1 1 d . . . . .
C49 C 0.89683(17) 1.1444(7) 0.61167(19) 0.0296(12) Uani 1 1 d . . . . .
H49 H 0.929774 1.167022 0.626186 0.036 Uiso 1 1 calc R . . . .
C31 C 0.70413(16) 0.8842(7) 0.29278(16) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.46253(17) 0.1990(8) 0.43860(16) 0.0269(11) Uani 1 1 d . . . . .
H17 H 0.436963 0.184980 0.451673 0.032 Uiso 1 1 calc R . . . .
C7 C 0.42997(17) -0.1027(7) 0.12511(16) 0.0245(10) Uani 1 1 d . . . . .
H7 H 0.405784 -0.110661 0.140225 0.029 Uiso 1 1 calc R . . . .
C16 C 0.45504(17) 0.1769(8) 0.39010(16) 0.0244(10) Uani 1 1 d . . . . .
H16 H 0.423915 0.148457 0.370406 0.029 Uiso 1 1 calc R . . . .
C24 C 0.63648(17) 0.2765(7) 0.31674(18) 0.0269(11) Uani 1 1 d . . . . .
H24 H 0.657655 0.287337 0.298202 0.032 Uiso 1 1 calc R . . . .
C36 C 0.67921(16) 0.8943(7) 0.14741(15) 0.0201(9) Uani 1 1 d . . . . .
C22 C 0.62121(15) 0.3009(7) 0.39348(16) 0.0211(10) Uani 1 1 d . . . . .
H22 H 0.632160 0.325423 0.426448 0.025 Uiso 1 1 calc R . . . .
C10 C 0.43360(17) -0.3478(6) -0.08209(15) 0.0194(9) Uani 1 1 d . . . . .
C23 C 0.65304(17) 0.3156(7) 0.36577(19) 0.0270(11) Uani 1 1 d . . . . .
H23 H 0.685195 0.351418 0.380074 0.032 Uiso 1 1 calc R . . . .
C12 C 0.46363(18) -0.4884(7) -0.14295(17) 0.0269(11) Uani 1 1 d . . . . .
H12 H 0.488386 -0.548292 -0.151825 0.032 Uiso 1 1 calc R . . . .
C43 C 0.70410(19) 1.0914(8) 0.68348(17) 0.0314(12) Uani 1 1 d . . . . .
H43 H 0.678355 1.083830 0.696516 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7511(2) 1.1299(8) 0.71302(17) 0.0347(13) Uani 1 1 d . . . . .
H44 H 0.757050 1.150957 0.745892 0.042 Uiso 1 1 calc R . . . .
C48 C 0.86480(17) 1.1448(7) 0.63930(17) 0.0250(10) Uani 1 1 d . . . . .
H48 H 0.876121 1.169376 0.672246 0.030 Uiso 1 1 calc R . . . .
C42 C 0.69642(18) 1.0649(7) 0.63501(17) 0.0251(10) Uani 1 1 d . . . . .
H42 H 0.665061 1.040568 0.615245 0.030 Uiso 1 1 calc R . . . .
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'
F F 0.0727 0.0534 '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'
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
N2 Pt1 Cl1 94.59(10) . . ?
C26 Pt1 Cl1 175.19(13) . . ?
C26 Pt1 N2 81.16(16) . . ?
C1 Pt1 Cl1 88.99(14) . . ?
C1 Pt1 N2 174.61(17) . . ?
C1 Pt1 C26 95.41(18) . . ?
N4 Pt2 Cl2 94.73(11) . . ?
C52 Pt2 Cl2 175.90(13) . . ?
C52 Pt2 N4 81.24(16) . . ?
C27 Pt2 Cl2 89.56(14) . . ?
C27 Pt2 N4 175.54(17) . . ?
C27 Pt2 C52 94.48(18) . . ?
C20 N2 Pt1 114.7(3) . . ?
C16 N2 Pt1 125.3(3) . . ?
C16 N2 C20 119.8(4) . . ?
C46 N4 Pt2 114.8(3) . . ?
C42 N4 Pt2 124.8(3) . . ?
C42 N4 C46 120.3(4) . . ?
C27 N3 C28 176.0(5) . . ?
C1 N1 C2 171.8(5) . . ?
N2 C20 C21 114.3(4) . . ?
N2 C20 C19 119.8(4) . . ?
C19 C20 C21 125.9(4) . . ?
F3S C4S C5S 119.8(4) . . ?
F3S C4S C3S 120.0(4) . . ?
C3S C4S C5S 120.2(4) . . ?
C21 C26 Pt1 114.5(3) . . ?
C25 C26 Pt1 128.5(3) . . ?
C25 C26 C21 116.9(4) . . ?
C47 C52 Pt2 114.5(3) . . ?
C51 C52 Pt2 129.1(3) . . ?
C51 C52 C47 116.4(4) . . ?
C26 C21 C20 115.3(4) . . ?
C22 C21 C20 123.0(4) . . ?
C22 C21 C26 121.7(4) . . ?
F8S C10S C11S 119.1(4) . . ?
F8S C10S C9S 120.7(4) . . ?
C9S C10S C11S 120.2(4) . . ?
N4 C46 C47 114.6(4) . . ?
N4 C46 C45 120.1(4) . . ?
C45 C46 C47 125.3(4) . . ?
F10S C12S C11S 119.0(4) . . ?
F10S C12S C7S 120.4(4) . . ?
C11S C12S C7S 120.7(4) . . ?
F6S C8S C9S 118.0(4) . . ?
F6S C8S C7S 120.5(4) . . ?
C7S C8S C9S 121.5(4) . . ?
F4S C5S C4S 119.6(4) . . ?
F4S C5S C6S 120.2(4) . . ?
C4S C5S C6S 120.2(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C2S C1S Br1S 121.2(3) . . ?
C2S C1S C6S 118.2(4) . . ?
C6S C1S Br1S 120.6(3) . . ?
C35 C34 C31 176.4(5) . . ?
C4 C5 C8 120.2(4) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C8 120.4(4) . . ?
F2S C3S C4S 120.1(4) . . ?
F2S C3S C2S 120.6(4) . . ?
C4S C3S C2S 119.3(4) . . ?
C4 C3 H3 120.7 . . ?
C4 C3 C2 118.5(4) . . ?
C2 C3 H3 120.7 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.6(4) . . ?
N3 C28 C29 118.9(4) . . ?
N3 C28 C33 119.4(4) . . ?
C33 C28 C29 121.6(4) . . ?
C9 C8 C5 178.7(5) . . ?
F1S C2S C1S 120.3(4) . . ?
F1S C2S C3S 118.1(4) . . ?
C1S C2S C3S 121.6(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
N1 C1 Pt1 176.7(4) . . ?
C8 C9 C10 175.4(5) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
F9S C11S C10S 120.3(4) . . ?
F9S C11S C12S 119.8(4) . . ?
C12S C11S C10S 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 C40 120.1(4) . . ?
C36 C41 H41 120.0 . . ?
C52 C47 C46 114.9(4) . . ?
C48 C47 C52 121.8(4) . . ?
C48 C47 C46 123.4(4) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 C52 121.6(4) . . ?
C50 C51 H51 119.2 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C28 C33 H33 120.5 . . ?
C32 C33 C28 119.1(4) . . ?
C32 C33 H33 120.5 . . ?
N1 C2 C3 119.9(4) . . ?
C7 C2 N1 118.7(4) . . ?
C7 C2 C3 121.3(4) . . ?
F7S C9S C10S 119.6(4) . . ?
F7S C9S C8S 120.9(4) . . ?
C10S C9S C8S 119.5(4) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(4) . . ?
C49 C50 H50 119.5 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C12S C7S Br2S 120.5(3) . . ?
C8S C7S Br2S 121.2(3) . . ?
C8S C7S C12S 118.3(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C10 119.7(4) . . ?
C10 C15 H15 120.2 . . ?
F5S C6S C5S 118.7(4) . . ?
F5S C6S C1S 120.9(4) . . ?
C5S C6S C1S 120.5(4) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C34 C35 C36 177.6(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C33 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
N3 C27 Pt2 178.7(4) . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(4) . . ?
C48 C49 H49 120.1 . . ?
C30 C31 C34 120.0(4) . . ?
C32 C31 C34 120.6(4) . . ?
C32 C31 C30 119.4(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.5(4) . . ?
C6 C7 H7 120.3 . . ?
N2 C16 C17 122.2(4) . . ?
N2 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C41 C36 C37 119.0(4) . . ?
C41 C36 C35 121.1(4) . . ?
C37 C36 C35 119.9(4) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C11 C10 C9 120.4(4) . . ?
C15 C10 C11 119.9(4) . . ?
C15 C10 C9 119.7(4) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(5) . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C47 C48 C49 119.4(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
N4 C42 C43 121.7(5) . . ?
N4 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
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 Cl1 2.3938(10) . ?
Pt1 N2 2.064(4) . ?
Pt1 C26 1.986(4) . ?
Pt1 C1 1.884(5) . ?
Pt2 Cl2 2.3886(11) . ?
Pt2 N4 2.061(4) . ?
Pt2 C52 1.981(4) . ?
Pt2 C27 1.883(5) . ?
Br2S C7S 1.882(4) . ?
Br1S C1S 1.872(4) . ?
F10S C12S 1.334(5) . ?
F6S C8S 1.347(5) . ?
F9S C11S 1.342(5) . ?
F5S C6S 1.337(5) . ?
F1S C2S 1.339(5) . ?
F7S C9S 1.333(5) . ?
F3S C4S 1.339(5) . ?
F2S C3S 1.331(5) . ?
F4S C5S 1.345(5) . ?
F8S C10S 1.339(5) . ?
N2 C20 1.362(5) . ?
N2 C16 1.345(6) . ?
N4 C46 1.355(6) . ?
N4 C42 1.352(6) . ?
N3 C28 1.385(5) . ?
N3 C27 1.167(6) . ?
N1 C1 1.157(6) . ?
N1 C2 1.392(6) . ?
C20 C21 1.469(6) . ?
C20 C19 1.393(6) . ?
C4S C5S 1.375(7) . ?
C4S C3S 1.370(6) . ?
C26 C21 1.420(6) . ?
C26 C25 1.406(6) . ?
C52 C47 1.427(6) . ?
C52 C51 1.399(6) . ?
C21 C22 1.388(6) . ?
C10S C11S 1.379(7) . ?
C10S C9S 1.370(7) . ?
C46 C47 1.467(6) . ?
C46 C45 1.394(6) . ?
C12S C11S 1.375(7) . ?
C12S C7S 1.387(6) . ?
C8S C9S 1.377(7) . ?
C8S C7S 1.376(6) . ?
C5S C6S 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(6) . ?
C1S C2S 1.376(6) . ?
C1S C6S 1.389(6) . ?
C34 C35 1.198(6) . ?
C34 C31 1.441(6) . ?
C5 C4 1.400(7) . ?
C5 C8 1.440(6) . ?
C5 C6 1.394(6) . ?
C3S C2S 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C2 1.396(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(7) . ?
C38 C37 1.384(6) . ?
C4 H4 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.385(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.403(6) . ?
C11 C12 1.379(7) . ?
C28 C29 1.401(6) . ?
C28 C33 1.388(6) . ?
C8 C9 1.200(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(6) . ?
C9 C10 1.445(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(7) . ?
C13 C12 1.382(7) . ?
C41 H41 0.9300 . ?
C41 C36 1.392(6) . ?
C47 C48 1.390(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.383(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.402(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.378(6) . ?
C2 C7 1.389(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.380(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(7) . ?
C15 C10 1.395(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.400(6) . ?
C35 C36 1.429(6) . ?
C45 H45 0.9300 . ?
C45 C44 1.387(7) . ?
C14 H14 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.398(6) . ?
C49 H49 0.9300 . ?
C49 C48 1.393(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(6) . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.387(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.397(8) . ?
C43 C42 1.371(6) . ?
C44 H44 0.9300 . ?
C48 H48 0.9300 . ?
C42 H42 0.9300 . ?
