# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11511-ars-104
_database_code_depnum_ccdc_archive 'CCDC 2042269'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H17 Cl1 N2 Pt1 F5 Br1 '
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   28.8227(2)
_cell_length_b                   7.06822(5)
_cell_length_c                   29.0394(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.4414(8)
_cell_angle_gamma                90
_cell_volume                     5644.05(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30014
_cell_measurement_temperature    117.6(2)
_cell_measurement_theta_max      72.5960
_cell_measurement_theta_min      1.6210
_shelx_estimated_absorpt_T_max   0.343
_shelx_estimated_absorpt_T_min   0.243
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      117.6(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9817
_reflns_number_total             10188
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.142
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11973-13643_i-9_smallcell_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2042273'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 Cl N2 Pt'
_chemical_formula_sum            'C18 H13 Cl N2 Pt'
_chemical_formula_weight         487.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 Cl N2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2027(4)
_cell_length_b                   10.2109(5)
_cell_length_c                   10.6109(5)
_cell_angle_alpha                113.843(5)
_cell_angle_beta                 96.348(4)
_cell_angle_gamma                106.099(4)
_cell_volume                     755.52(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9660
_cell_measurement_theta_min      3.0100
_shelx_estimated_absorpt_T_max   0.397
_shelx_estimated_absorpt_T_min   0.281
_exptl_absorpt_coefficient_mu    9.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21334
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.272
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   1.00    6.47    --  -25.43 -83.00 153.00   25
  2  ω    -81.00 -42.00   1.00    6.47    --  -25.43-178.00 120.00   39
  3  ω    -94.00 -10.00   1.00    6.47    --  -25.43 -38.00   0.00   84
  4  ω    -91.00 -61.00   1.00    6.47    --  -25.43-178.00-150.00   30
  5  ω     16.00  66.00   1.00    6.47    --   26.37 -99.00  30.00   50
  6  ω      6.00  68.00   1.00    6.47    --   26.37 -99.00 150.00   62
  7  ω     -6.00  43.00   1.00    6.47    --   26.37  83.00 -86.00   49
  8  ω    -39.00  99.00   1.00    6.47    --   26.37   0.00  30.00  138
  9  ω    -23.00   7.00   1.00    6.47    --  -25.43 -83.00 153.00   30
 10  ω   -101.00 -60.00   1.00    6.47    --  -25.43-178.00 150.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679352000
_diffrn_orient_matrix_UB_12      -0.0394705000
_diffrn_orient_matrix_UB_13      0.0215210000
_diffrn_orient_matrix_UB_21      -0.0451579000
_diffrn_orient_matrix_UB_22      0.0500073000
_diffrn_orient_matrix_UB_23      -0.0000722000
_diffrn_orient_matrix_UB_31      -0.0447340000
_diffrn_orient_matrix_UB_32      -0.0503648000
_diffrn_orient_matrix_UB_33      -0.0724185000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3912
_reflns_number_total             4774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -3.236
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C17(H17), C10(H10), C14(H14), C8(H8), C16(H16), C9(H9), C3(H3),
 C15(H15), C7(H7), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47015(2) 0.74866(2) 0.23984(2) 0.02262(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28299(16) 0.8485(2) 0.14718(13) 0.0615(5) Uani 1 1 d . . . . .
N2 N 0.5955(4) 0.7068(4) 0.0772(3) 0.0247(7) Uani 1 1 d . . . . .
N1 N 0.3087(5) 0.8185(4) 0.4939(3) 0.0260(8) Uani 1 1 d . . . . .
C1 C 0.3707(5) 0.7892(4) 0.3974(4) 0.0236(8) Uani 1 1 d . . . . .
C13 C 0.7436(5) 0.6213(4) 0.2144(4) 0.0251(9) Uani 1 1 d . . . . .
C11 C 0.8302(6) 0.6336(4) -0.0038(4) 0.0276(9) Uani 1 1 d . . . . .
H11 H 0.923447 0.598036 0.007861 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6283(5) 0.6603(4) 0.3024(4) 0.0229(8) Uani 1 1 d . . . . .
C12 C 0.7263(5) 0.6538(4) 0.0930(4) 0.0231(8) Uani 1 1 d . . . . .
C2 C 0.2200(6) 0.8629(4) 0.6004(4) 0.0304(10) Uani 1 1 d . . . . .
C17 C 0.6358(5) 0.6223(4) 0.4169(4) 0.0265(9) Uani 1 1 d . . . . .
H17 H 0.562335 0.647274 0.479191 0.032 Uiso 1 1 calc R . . . .
C10 C 0.7969(6) 0.6658(4) -0.1173(4) 0.0280(10) Uani 1 1 d . . . . .
H10 H 0.867380 0.652880 -0.183517 0.034 Uiso 1 1 calc R . . . .
C14 C 0.8568(6) 0.5506(4) 0.2402(5) 0.0314(10) Uani 1 1 d . . . . .
H14 H 0.933896 0.527768 0.180812 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5630(5) 0.7373(5) -0.0328(4) 0.0334(11) Uani 1 1 d . . . . .
H8 H 0.470306 0.774188 -0.042277 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7472(6) 0.5499(4) 0.4406(4) 0.0289(9) Uani 1 1 d . . . . .
H16 H 0.748182 0.524924 0.517654 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6608(5) 0.7164(5) -0.1327(4) 0.0308(10) Uani 1 1 d . . . . .
H9 H 0.634251 0.736737 -0.210882 0.037 Uiso 1 1 calc R . . . .
C3 C 0.0746(6) 0.8944(6) 0.5717(5) 0.0457(15) Uani 1 1 d . . . . .
H3 H 0.032727 0.884719 0.480034 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8578(7) 0.5135(5) 0.3516(5) 0.0350(11) Uani 1 1 d . . . . .
H15 H 0.933606 0.463361 0.367672 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2815(9) 0.8697(5) 0.7309(5) 0.0455(14) Uani 1 1 d . . . . .
H7 H 0.381971 0.844723 0.748917 0.055 Uiso 1 1 calc R . . . .
C4 C -0.0130(7) 0.9412(6) 0.6771(6) 0.062(2) Uani 1 1 d . . . . .
H4 H -0.113708 0.965885 0.658826 0.074 Uiso 1 1 calc R . . . .
C5 C 0.0466(9) 0.9513(5) 0.8063(6) 0.064(2) Uani 1 1 d . . . . .
H5 H -0.012379 0.984513 0.878760 0.076 Uiso 1 1 calc R . . . .
C6 C 0.1906(10) 0.9144(5) 0.8344(6) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.228253 0.919500 0.924778 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3893(14) . ?
Pt1 N2 2.063(3) . ?
Pt1 C1 1.886(4) . ?
Pt1 C18 1.970(4) . ?
N2 C12 1.352(6) . ?
N2 C8 1.342(6) . ?
N1 C1 1.162(5) . ?
N1 C2 1.400(5) . ?
C13 C18 1.424(5) . ?
C13 C12 1.457(6) . ?
C13 C14 1.390(7) . ?
C11 C12 1.394(5) . ?
C11 C10 1.389(6) . ?
C18 C17 1.416(6) . ?
C2 C3 1.353(7) . ?
C2 C7 1.387(7) . ?
C17 C16 1.385(6) . ?
C10 C9 1.374(7) . ?
C14 C15 1.379(6) . ?
C8 C9 1.384(5) . ?
C16 C15 1.395(5) . ?
C3 C4 1.390(5) . ?
C7 C6 1.391(6) . ?
C4 C5 1.356(9) . ?
C5 C6 1.373(10) . ?

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 95.00(11) . . ?
C1 Pt1 Cl1 88.62(13) . . ?
C1 Pt1 N2 175.82(15) . . ?
C1 Pt1 C18 95.50(17) . . ?
C18 Pt1 Cl1 175.77(10) . . ?
C18 Pt1 N2 80.91(15) . . ?
C12 N2 Pt1 114.7(3) . . ?
C8 N2 Pt1 124.9(3) . . ?
C8 N2 C12 120.3(3) . . ?
C1 N1 C2 171.4(5) . . ?
N1 C1 Pt1 177.7(4) . . ?
C18 C13 C12 114.8(4) . . ?
C14 C13 C18 121.7(4) . . ?
C14 C13 C12 123.4(3) . . ?
C10 C11 C12 119.8(4) . . ?
C13 C18 Pt1 114.8(3) . . ?
C17 C18 Pt1 129.1(3) . . ?
C17 C18 C13 116.0(4) . . ?
N2 C12 C13 114.5(3) . . ?
N2 C12 C11 119.9(4) . . ?
C11 C12 C13 125.6(4) . . ?
C3 C2 N1 119.0(4) . . ?
C3 C2 C7 122.0(4) . . ?
C7 C2 N1 119.0(5) . . ?
C16 C17 C18 121.9(4) . . ?
C9 C10 C11 119.2(4) . . ?
C15 C14 C13 120.3(4) . . ?
N2 C8 C9 121.8(4) . . ?
C17 C16 C15 120.2(4) . . ?
C10 C9 C8 119.0(4) . . ?
C2 C3 C4 119.6(5) . . ?
C14 C15 C16 119.8(4) . . ?
C2 C7 C6 117.6(6) . . ?
C5 C4 C3 119.4(6) . . ?
C4 C5 C6 121.3(4) . . ?
C5 C6 C7 120.1(6) . . ?

_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 4.758
_oxdiff_exptl_absorpt_empirical_full_min 0.560
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9342 9194 960 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0658 9250 960 nmt 0.6725 0.3436 -0.4015 -0.5366 0.8087 0.4763 0.9671
-0.0390 0.7162

_twin_special_details            
;
Component 2 rotated by 53.0736° 
 around [-0.19 -0.82 -0.54] (reciprocal) or [-0.46 -0.70 -0.54] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ver0-10725-11746_ars-121
_database_code_depnum_ccdc_archive 'CCDC 2042271'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 Cl N2 Pt, C6 F5 I'
_chemical_formula_sum            'C24 H13 Cl F5 I N2 Pt'
_chemical_formula_weight         781.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H13 Cl N2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4477(4)
_cell_length_b                   7.24020(10)
_cell_length_c                   17.3327(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.326(2)
_cell_angle_gamma                90
_cell_volume                     2261.68(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8780
_cell_measurement_theta_min      2.8320
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    7.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    2.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   65.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -99.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   93.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00   84.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   77.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  -93.00  -67.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega    9.00   76.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   34.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       23.5178    0.0000  -30.0000 83
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0193408000
_diffrn_orient_matrix_UB_12      -0.0398702000
_diffrn_orient_matrix_UB_13      -0.0271320000
_diffrn_orient_matrix_UB_21      0.0016349000
_diffrn_orient_matrix_UB_22      0.0875702000
_diffrn_orient_matrix_UB_23      -0.0178584000
_diffrn_orient_matrix_UB_31      0.0342460000
_diffrn_orient_matrix_UB_32      0.0182937000
_diffrn_orient_matrix_UB_33      0.0264517000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4784
_reflns_number_total             5202
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.090
_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)+(0.0201P)²+10.0575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C17(H17), C14(H14), C16(H16), C11(H11), C3(H3), C15(H15),
 C5(H5), C7(H7), C4(H4), C6(H6), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.73417(2) 0.57627(2) 0.54126(2) 0.01079(5) Uani 1 1 d . . . . .
I1S I 0.67288(2) -0.04574(4) 0.29539(2) 0.01764(8) Uani 1 1 d . . . . .
Cl1 Cl 0.65076(6) 0.69034(15) 0.61932(6) 0.0155(2) Uani 1 1 d . . . . .
F1S F 0.80381(15) -0.0072(4) 0.45135(16) 0.0205(6) Uani 1 1 d . . . . .
F3S F 0.67185(17) 0.1864(4) 0.63985(15) 0.0234(6) Uani 1 1 d . . . . .
F4S F 0.54312(16) 0.1724(4) 0.52998(17) 0.0253(6) Uani 1 1 d . . . . .
F2S F 0.80114(16) 0.0934(4) 0.60034(17) 0.0262(7) Uani 1 1 d . . . . .
F5S F 0.54341(15) 0.0697(4) 0.38080(16) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.6537(2) 0.5518(5) 0.4396(2) 0.0119(7) Uani 1 1 d . . . . .
C18 C 0.7982(2) 0.4886(6) 0.4685(3) 0.0121(9) Uani 1 1 d . . . . .
C2S C 0.7386(3) 0.0359(6) 0.4692(3) 0.0152(9) Uani 1 1 d . . . . .
C3S C 0.7378(3) 0.0874(6) 0.5453(3) 0.0157(9) Uani 1 1 d . . . . .
N1 N 0.8574(2) 0.5721(5) 0.6894(2) 0.0166(8) Uani 1 1 d . . . . .
C13 C 0.7584(2) 0.4598(6) 0.3900(3) 0.0134(9) Uani 1 1 d . . . . .
C6S C 0.6079(3) 0.0745(6) 0.4337(3) 0.0160(9) Uani 1 1 d . . . . .
C4S C 0.6722(3) 0.1340(6) 0.5657(3) 0.0157(9) Uani 1 1 d . . . . .
C12 C 0.6781(2) 0.4912(6) 0.3752(3) 0.0125(9) Uani 1 1 d . . . . .
C1S C 0.6740(2) 0.0297(6) 0.4114(3) 0.0126(9) Uani 1 1 d . . . . .
C5S C 0.6070(3) 0.1274(6) 0.5098(3) 0.0154(9) Uani 1 1 d . . . . .
C8 C 0.5808(2) 0.5806(6) 0.4349(3) 0.0156(9) Uani 1 1 d . . . . .
H8 H 0.565052 0.623243 0.479147 0.019 Uiso 1 1 calc R . . . .
C2 C 0.9126(2) 0.5670(6) 0.7577(3) 0.0131(9) Uani 1 1 d . . . . .
C9 C 0.5286(3) 0.5484(7) 0.3658(3) 0.0212(10) Uani 1 1 d . . . . .
H9 H 0.478431 0.568026 0.363746 0.025 Uiso 1 1 calc R . . . .
C1 C 0.8115(3) 0.5765(6) 0.6319(3) 0.0161(9) Uani 1 1 d . . . . .
C17 C 0.8739(3) 0.4530(6) 0.4856(3) 0.0183(10) Uani 1 1 d . . . . .
H17 H 0.901265 0.470565 0.536758 0.022 Uiso 1 1 calc R . . . .
C14 C 0.7948(3) 0.4005(6) 0.3316(3) 0.0186(10) Uani 1 1 d . . . . .
H14 H 0.768296 0.384018 0.280065 0.022 Uiso 1 1 calc R . . . .
C16 C 0.9092(3) 0.3916(7) 0.4271(3) 0.0205(10) Uani 1 1 d . . . . .
H16 H 0.959824 0.367167 0.439763 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6277(3) 0.4585(6) 0.3045(3) 0.0176(10) Uani 1 1 d . . . . .
H11 H 0.644434 0.418073 0.260469 0.021 Uiso 1 1 calc R . . . .
C3 C 0.8985(3) 0.6410(6) 0.8272(3) 0.0163(9) Uani 1 1 d . . . . .
H3 H 0.852699 0.693377 0.828221 0.020 Uiso 1 1 calc R . . . .
C15 C 0.8702(3) 0.3662(7) 0.3507(3) 0.0208(10) Uani 1 1 d . . . . .
H15 H 0.894567 0.326065 0.311982 0.025 Uiso 1 1 calc R . . . .
C5 C 1.0228(3) 0.5593(6) 0.8927(3) 0.0190(10) Uani 1 1 d . . . . .
H5 H 1.060272 0.557127 0.938159 0.023 Uiso 1 1 calc R . . . .
C7 C 0.9810(3) 0.4882(6) 0.7546(3) 0.0169(9) Uani 1 1 d . . . . .
H7 H 0.989414 0.438089 0.707874 0.020 Uiso 1 1 calc R . . . .
C4 C 0.9545(3) 0.6348(7) 0.8950(3) 0.0178(10) Uani 1 1 d . . . . .
H4 H 0.945875 0.681598 0.942255 0.021 Uiso 1 1 calc R . . . .
C6 C 1.0357(3) 0.4864(6) 0.8224(3) 0.0182(10) Uani 1 1 d . . . . .
H6 H 1.081864 0.435890 0.821361 0.022 Uiso 1 1 calc R . . . .
C10 C 0.5528(3) 0.4863(7) 0.3000(3) 0.0214(10) Uani 1 1 d . . . . .
H10 H 0.518811 0.463544 0.252996 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4020(11) . ?
Pt1 N2 2.055(4) . ?
Pt1 C18 2.006(5) . ?
Pt1 C1 1.883(5) . ?
I1S C1S 2.079(4) . ?
F1S C2S 1.341(5) . ?
F3S C4S 1.342(5) . ?
F4S C5S 1.339(5) . ?
F2S C3S 1.342(5) . ?
F5S C6S 1.338(5) . ?
N2 C12 1.361(6) . ?
N2 C8 1.346(6) . ?
C18 C13 1.417(6) . ?
C18 C17 1.388(6) . ?
C2S C3S 1.375(6) . ?
C2S C1S 1.384(6) . ?
C3S C4S 1.373(7) . ?
N1 C2 1.387(6) . ?
N1 C1 1.162(6) . ?
C13 C12 1.467(6) . ?
C13 C14 1.394(7) . ?
C6S C1S 1.395(6) . ?
C6S C5S 1.377(7) . ?
C4S C5S 1.375(6) . ?
C12 C11 1.391(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C2 C3 1.393(6) . ?
C2 C7 1.397(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.383(7) . ?
C5 C6 1.394(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(6) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?

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 94.63(11) . . ?
C18 Pt1 Cl1 175.48(13) . . ?
C18 Pt1 N2 81.25(16) . . ?
C1 Pt1 Cl1 89.56(15) . . ?
C1 Pt1 N2 174.43(17) . . ?
C1 Pt1 C18 94.67(19) . . ?
C12 N2 Pt1 115.2(3) . . ?
C8 N2 Pt1 124.6(3) . . ?
C8 N2 C12 120.0(4) . . ?
C13 C18 Pt1 113.4(3) . . ?
C17 C18 Pt1 128.7(3) . . ?
C17 C18 C13 118.0(4) . . ?
F1S C2S C3S 118.5(4) . . ?
F1S C2S C1S 120.1(4) . . ?
C3S C2S C1S 121.3(4) . . ?
F2S C3S C2S 120.4(4) . . ?
F2S C3S C4S 119.4(4) . . ?
C4S C3S C2S 120.2(4) . . ?
C1 N1 C2 179.5(5) . . ?
C18 C13 C12 116.2(4) . . ?
C14 C13 C18 120.8(4) . . ?
C14 C13 C12 123.1(4) . . ?
F5S C6S C1S 120.5(4) . . ?
F5S C6S C5S 118.2(4) . . ?
C5S C6S C1S 121.3(4) . . ?
F3S C4S C3S 120.1(4) . . ?
F3S C4S C5S 120.1(4) . . ?
C3S C4S C5S 119.8(4) . . ?
N2 C12 C13 113.9(4) . . ?
N2 C12 C11 120.1(4) . . ?
C11 C12 C13 125.9(4) . . ?
C2S C1S I1S 122.5(3) . . ?
C2S C1S C6S 117.5(4) . . ?
C6S C1S I1S 120.0(3) . . ?
F4S C5S C6S 120.6(4) . . ?
F4S C5S C4S 119.6(4) . . ?
C4S C5S C6S 119.8(4) . . ?
N2 C8 H8 119.1 . . ?
N2 C8 C9 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
N1 C2 C3 119.3(4) . . ?
N1 C2 C7 118.9(4) . . ?
C3 C2 C7 121.8(4) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
N1 C1 Pt1 177.1(4) . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3 120.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C2 C7 H7 120.8 . . ?
C6 C7 C2 118.4(4) . . ?
C6 C7 H7 120.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1ver0-10725-11970_ars-128
_database_code_depnum_ccdc_archive 'CCDC 2042272'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 Cl N2 Pt, Br2 C6 F4'
_chemical_formula_sum            'C24 H13 Br2 Cl F4 N2 Pt'
_chemical_formula_weight         795.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 Cl N2 Pt Br2 F4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.8603(2)
_cell_length_b                   15.4638(5)
_cell_length_c                   21.8179(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.911(2)
_cell_angle_gamma                90
_cell_volume                     2314.29(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.0110
_cell_measurement_theta_min      3.1090
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    9.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    2.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19343
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00   43.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   34.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   32.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   98.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -       26.5248   38.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   86.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -       26.5248   57.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega  -22.00    5.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -89.0000  -89.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -45.00    4.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   38.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   77.00  103.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -       26.5248 -178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   19.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega  -37.00  -16.00   1.0000   21.1400
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -89.0000  -89.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0177903000
_diffrn_orient_matrix_UB_12      0.0281716000
_diffrn_orient_matrix_UB_13      -0.0249562000
_diffrn_orient_matrix_UB_21      -0.0492688000
_diffrn_orient_matrix_UB_22      0.0337765000
_diffrn_orient_matrix_UB_23      0.0153588000
_diffrn_orient_matrix_UB_31      0.0891465000
_diffrn_orient_matrix_UB_32      0.0130441000
_diffrn_orient_matrix_UB_33      0.0140800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4756
_reflns_number_total             5284
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)'
_refine_diff_density_max         3.208
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.130
_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)+(0.0180P)²+10.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H8(0.017) H9(0.02) H11(0.019) H17(0.022) H7(0.025) H16(0.024)
 H10(0.021) H14(0.022) H3(0.025) H5(0.027) H6(0.025) H4(0.031) H15(0.027)
 Fixed X: H8(0.194951) H9(0.188367) H11(0.164832) H17(0.199757) H7(0.564828)
 H16(0.183872) H10(0.173216) H14(0.157912) H3(-0.007325) H5(0.375865)
 H6(0.630341) H4(0.061313) H15(0.16844)
 Fixed Y: H8(0.466893) H9(0.608873) H11(0.527462) H17(0.144628) H7(0.012905)
 H16(0.150964) H10(0.639828) H14(0.408742) H3(-0.038376) H5(-0.233253) H6(-
 0.136474) H4(-0.185642) H15(0.282015)
 Fixed Z: H8(0.480377) H9(0.449502) H11(0.275408) H17(0.313865) H7(0.423344)
 H16(0.208717) H10(0.345107) H14(0.214337) H3(0.441749) H5(0.435959)
 H6(0.425406) H4(0.445378) H15(0.158252)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20320(3) 0.28451(2) 0.42137(2) 0.01122(6) Uani 1 1 d . . . . .
Br1S Br 0.31586(7) 0.99868(4) 0.11058(2) 0.01603(11) Uani 1 1 d . . . . .
Br2S Br 0.33942(8) 0.96500(4) 0.26463(2) 0.02362(13) Uani 1 1 d . . . . .
Cl1 Cl 0.22695(18) 0.31049(8) 0.53016(5) 0.0140(2) Uani 1 1 d . . . . .
F4S F 0.2936(5) 0.8278(2) 0.04548(13) 0.0210(7) Uani 1 1 d . . . . .
F3S F 0.2909(5) 0.6665(2) 0.09072(15) 0.0279(8) Uani 1 1 d . . . . .
F1S F 0.3343(5) 0.7747(2) 0.29091(14) 0.0277(8) Uani 1 1 d . . . . .
F2S F 0.3153(5) 0.6395(2) 0.21302(17) 0.0289(8) Uani 1 1 d . . . . .
N2 N 0.1874(6) 0.4134(3) 0.39896(19) 0.0128(9) Uani 1 1 d . . . . .
N1 N 0.2349(7) 0.0895(3) 0.4342(2) 0.0186(10) Uani 1 1 d . . . . .
C12 C 0.1784(7) 0.4308(4) 0.3375(2) 0.0129(10) Uani 1 1 d . . . . .
C18 C 0.1862(7) 0.2731(3) 0.3300(2) 0.0130(10) Uani 1 1 d . . . . .
C6S C 0.3036(7) 0.8169(4) 0.1063(2) 0.0155(11) Uani 1 1 d . . . . .
C13 C 0.1785(7) 0.3535(4) 0.2990(2) 0.0138(10) Uani 1 1 d . . . . .
C8 C 0.1899(7) 0.4793(4) 0.4387(2) 0.0145(11) Uani 1 1 d . . . . .
H8 H 0.194951 0.466893 0.480377 0.017 Uiso 1 1 calc R . . . .
C2S C 0.3253(7) 0.8737(4) 0.2086(2) 0.0164(11) Uani 1 1 d . . . . .
C5S C 0.3032(8) 0.7338(3) 0.1288(2) 0.0172(11) Uani 1 1 d . . . . .
C1S C 0.3153(7) 0.8878(3) 0.1452(2) 0.0126(10) Uani 1 1 d . . . . .
C9 C 0.1854(8) 0.5646(4) 0.4207(3) 0.0170(11) Uani 1 1 d . . . . .
H9 H 0.188367 0.608873 0.449502 0.020 Uiso 1 1 calc R . . . .
C11 C 0.1720(7) 0.5158(4) 0.3172(2) 0.0157(11) Uani 1 1 d . . . . .
H11 H 0.164832 0.527462 0.275408 0.019 Uiso 1 1 calc R . . . .
C17 C 0.1909(7) 0.1982(4) 0.2946(2) 0.0182(11) Uani 1 1 d . . . . .
H17 H 0.199757 0.144628 0.313865 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4647(8) -0.0270(4) 0.4279(2) 0.0209(12) Uani 1 1 d . . . . .
H7 H 0.564828 0.012905 0.423344 0.025 Uiso 1 1 calc R . . . .
C4S C 0.3138(8) 0.7204(4) 0.1913(3) 0.0205(12) Uani 1 1 d . . . . .
C16 C 0.1826(8) 0.2020(4) 0.2312(2) 0.0198(12) Uani 1 1 d . . . . .
H16 H 0.183872 0.150964 0.208717 0.024 Uiso 1 1 calc R . . . .
C2 C 0.2732(8) 0.0000(4) 0.4340(2) 0.0180(11) Uani 1 1 d . . . . .
C3S C 0.3239(8) 0.7904(4) 0.2306(2) 0.0190(11) Uani 1 1 d . . . . .
C10 C 0.1764(7) 0.5828(4) 0.3587(2) 0.0176(11) Uani 1 1 d . . . . .
H10 H 0.173216 0.639828 0.345107 0.021 Uiso 1 1 calc R . . . .
C14 C 0.1679(8) 0.3559(4) 0.2344(2) 0.0185(11) Uani 1 1 d . . . . .
H14 H 0.157912 0.408742 0.214337 0.022 Uiso 1 1 calc R . . . .
C1 C 0.2224(8) 0.1644(4) 0.4321(2) 0.0182(11) Uani 1 1 d . . . . .
C3 C 0.1205(8) -0.0580(4) 0.4392(2) 0.0212(12) Uani 1 1 d . . . . .
H3 H -0.007325 -0.038376 0.441749 0.025 Uiso 1 1 calc R . . . .
C5 C 0.3502(9) -0.1742(4) 0.4353(2) 0.0227(12) Uani 1 1 d . . . . .
H5 H 0.375865 -0.233253 0.435959 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5033(9) -0.1163(4) 0.4290(2) 0.0209(12) Uani 1 1 d . . . . .
H6 H 0.630341 -0.136474 0.425406 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1617(10) -0.1459(4) 0.4407(3) 0.0258(13) Uani 1 1 d . . . . .
H4 H 0.061313 -0.185642 0.445378 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1723(8) 0.2803(4) 0.2009(2) 0.0225(12) Uani 1 1 d . . . . .
H15 H 0.168440 0.282015 0.158252 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4104(12) . ?
Pt1 N2 2.054(4) . ?
Pt1 C18 2.003(5) . ?
Pt1 C1 1.876(6) . ?
Br1S C1S 1.874(5) . ?
Br2S C2S 1.869(6) . ?
F4S C6S 1.338(6) . ?
F3S C5S 1.334(6) . ?
F1S C3S 1.339(6) . ?
F2S C4S 1.339(6) . ?
N2 C12 1.369(6) . ?
N2 C8 1.337(7) . ?
N1 C2 1.410(7) . ?
N1 C1 1.162(7) . ?
C12 C13 1.460(7) . ?
C12 C11 1.387(7) . ?
C18 C13 1.416(7) . ?
C18 C17 1.393(7) . ?
C6S C5S 1.376(8) . ?
C6S C1S 1.389(7) . ?
C13 C14 1.410(7) . ?
C8 C9 1.377(7) . ?
C2S C1S 1.401(7) . ?
C2S C3S 1.375(8) . ?
C5S C4S 1.379(8) . ?
C9 C10 1.382(7) . ?
C11 C10 1.376(7) . ?
C17 C16 1.384(7) . ?
C7 C2 1.386(8) . ?
C7 C6 1.407(8) . ?
C4S C3S 1.382(8) . ?
C16 C15 1.381(8) . ?
C2 C3 1.385(8) . ?
C14 C15 1.380(8) . ?
C3 C4 1.389(8) . ?
C5 C6 1.389(8) . ?
C5 C4 1.372(9) . ?

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 94.31(12) . . ?
C18 Pt1 Cl1 175.44(16) . . ?
C18 Pt1 N2 81.19(19) . . ?
C1 Pt1 Cl1 92.24(16) . . ?
C1 Pt1 N2 173.30(19) . . ?
C1 Pt1 C18 92.2(2) . . ?
C12 N2 Pt1 115.2(3) . . ?
C8 N2 Pt1 125.8(3) . . ?
C8 N2 C12 119.0(5) . . ?
C1 N1 C2 173.0(6) . . ?
N2 C12 C13 113.7(5) . . ?
N2 C12 C11 120.0(5) . . ?
C11 C12 C13 126.3(4) . . ?
C13 C18 Pt1 113.5(4) . . ?
C17 C18 Pt1 128.6(4) . . ?
C17 C18 C13 117.8(5) . . ?
F4S C6S C5S 118.2(5) . . ?
F4S C6S C1S 120.5(5) . . ?
C5S C6S C1S 121.3(5) . . ?
C18 C13 C12 116.5(4) . . ?
C14 C13 C12 123.5(5) . . ?
C14 C13 C18 120.0(5) . . ?
N2 C8 C9 123.0(5) . . ?
C1S C2S Br2S 121.9(4) . . ?
C3S C2S Br2S 118.7(4) . . ?
C3S C2S C1S 119.4(5) . . ?
F3S C5S C6S 120.5(5) . . ?
F3S C5S C4S 120.0(5) . . ?
C6S C5S C4S 119.5(5) . . ?
C6S C1S Br1S 118.5(4) . . ?
C6S C1S C2S 118.8(5) . . ?
C2S C1S Br1S 122.7(4) . . ?
C8 C9 C10 118.4(5) . . ?
C10 C11 C12 120.3(5) . . ?
C16 C17 C18 121.2(5) . . ?
C2 C7 C6 118.2(5) . . ?
F2S C4S C5S 119.4(5) . . ?
F2S C4S C3S 120.8(5) . . ?
C5S C4S C3S 119.9(5) . . ?
C15 C16 C17 121.2(5) . . ?
C7 C2 N1 118.2(5) . . ?
C3 C2 N1 119.6(5) . . ?
C3 C2 C7 122.2(5) . . ?
F1S C3S C2S 120.8(5) . . ?
F1S C3S C4S 118.0(5) . . ?
C2S C3S C4S 121.2(5) . . ?
C11 C10 C9 119.3(5) . . ?
C15 C14 C13 120.5(5) . . ?
N1 C1 Pt1 175.2(5) . . ?
C2 C3 C4 118.7(5) . . ?
C4 C5 C6 121.2(5) . . ?
C5 C6 C7 119.5(5) . . ?
C5 C4 C3 120.2(6) . . ?
C14 C15 C16 119.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9777(5)
2 0.0223(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11973-13643_i-9_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2050615'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 Cl N2 Pt'
_chemical_formula_sum            'C18 H13 Cl N2 Pt'
_chemical_formula_weight         487.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 Cl N2 Pt'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2106(4)
_cell_length_b                   10.6023(4)
_cell_length_c                   16.3217(5)
_cell_angle_alpha                106.586(3)
_cell_angle_beta                 94.844(3)
_cell_angle_gamma                113.816(4)
_cell_volume                     1508.48(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7194
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0580
_cell_measurement_theta_min      3.0140
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    9.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39895
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16048
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   1.00    6.47    --  -25.43 -83.00 153.00   25
  2  ω    -81.00 -42.00   1.00    6.47    --  -25.43-178.00 120.00   39
  3  ω    -94.00 -10.00   1.00    6.47    --  -25.43 -38.00   0.00   84
  4  ω    -91.00 -61.00   1.00    6.47    --  -25.43-178.00-150.00   30
  5  ω     16.00  66.00   1.00    6.47    --   26.37 -99.00  30.00   50
  6  ω      6.00  68.00   1.00    6.47    --   26.37 -99.00 150.00   62
  7  ω     -6.00  43.00   1.00    6.47    --   26.37  83.00 -86.00   49
  8  ω    -39.00  99.00   1.00    6.47    --   26.37   0.00  30.00  138
  9  ω    -23.00   7.00   1.00    6.47    --  -25.43 -83.00 153.00   30
 10  ω   -101.00 -60.00   1.00    6.47    --  -25.43-178.00 150.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0053556000
_diffrn_orient_matrix_UB_12      -0.0555831000
_diffrn_orient_matrix_UB_13      -0.0340337000
_diffrn_orient_matrix_UB_21      -0.0726404000
_diffrn_orient_matrix_UB_22      -0.0224751000
_diffrn_orient_matrix_UB_23      -0.0225059000
_diffrn_orient_matrix_UB_31      0.0278594000
_diffrn_orient_matrix_UB_32      0.0500235000
_diffrn_orient_matrix_UB_33      -0.0224460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5411
_reflns_number_total             6838
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      0.980
_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)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C11(H11), C4(H4), C14(H14), C28(H28), C32(H32), C5(H5), C3(H3),
 C8(H8), C26(H26), C21(H21), C17(H17), C27(H27), C34(H34), C10(H10), C35(H35),
 C9(H9), C22(H22), C6(H6), C25(H25), C7(H7), C23(H23), C15(H15), C33(H33),
 C16(H16), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77870(2) 0.75451(2) 0.51709(2) 0.01197(5) Uani 1 1 d . . . . .
Pt2 Pt 0.24839(2) 0.25512(2) 0.01272(2) 0.01278(5) Uani 1 1 d . . . . .
Cl1 Cl 0.98282(11) 0.75749(12) 0.60288(7) 0.0225(2) Uani 1 1 d . . . . .
Cl2 Cl 0.43008(11) 0.25352(12) 0.11431(7) 0.0243(3) Uani 1 1 d . . . . .
N4 N 0.1444(3) 0.0296(4) -0.0503(2) 0.0136(8) Uani 1 1 d . . . . .
N2 N 0.6752(4) 0.5286(4) 0.4552(2) 0.0132(8) Uani 1 1 d . . . . .
N1 N 0.9265(4) 1.0890(4) 0.6002(2) 0.0160(8) Uani 1 1 d . . . . .
N3 N 0.4024(4) 0.5898(4) 0.0909(2) 0.0174(8) Uani 1 1 d . . . . .
C1 C 0.8673(4) 0.9612(5) 0.5683(3) 0.0149(9) Uani 1 1 d . . . . .
C12 C 0.5503(4) 0.4782(5) 0.3934(3) 0.0126(9) Uani 1 1 d . . . . .
C30 C 0.0307(4) -0.0187(5) -0.1203(3) 0.0133(9) Uani 1 1 d . . . . .
C19 C 0.3407(4) 0.4627(5) 0.0608(3) 0.0147(9) Uani 1 1 d . . . . .
C13 C 0.5083(4) 0.5896(5) 0.3863(3) 0.0143(9) Uani 1 1 d . . . . .
C29 C -0.0377(4) -0.1654(5) -0.1730(3) 0.0163(9) Uani 1 1 d . . . . .
H29 H -0.115570 -0.199145 -0.222127 0.020 Uiso 1 1 calc R . . . .
C36 C 0.0848(4) 0.2408(5) -0.0711(3) 0.0167(10) Uani 1 1 d . . . . .
C11 C 0.4757(4) 0.3289(5) 0.3437(3) 0.0159(9) Uani 1 1 d . . . . .
H11 H 0.388306 0.292717 0.300531 0.019 Uiso 1 1 calc R . . . .
C18 C 0.6025(4) 0.7357(5) 0.4418(3) 0.0145(9) Uani 1 1 d . . . . .
C2 C 1.0160(4) 1.2386(4) 0.6468(3) 0.0139(9) Uani 1 1 d . . . . .
C4 C 1.2196(4) 1.4251(5) 0.7623(3) 0.0187(10) Uani 1 1 d . . . . .
H4 H 1.298900 1.453737 0.809436 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3777(4) 0.5591(5) 0.3310(3) 0.0183(10) Uani 1 1 d . . . . .
H14 H 0.314603 0.460774 0.293574 0.022 Uiso 1 1 calc R . . . .
C20 C 0.4877(4) 0.7417(5) 0.1320(3) 0.0156(9) Uani 1 1 d . . . . .
C31 C -0.0078(4) 0.0959(4) -0.1288(3) 0.0143(9) Uani 1 1 d . . . . .
C28 C 0.0064(4) -0.2638(5) -0.1546(3) 0.0187(10) Uani 1 1 d . . . . .
H28 H -0.039704 -0.364646 -0.191085 0.022 Uiso 1 1 calc R . . . .
C32 C -0.1341(4) 0.0649(5) -0.1877(3) 0.0187(10) Uani 1 1 d . . . . .
H32 H -0.194385 -0.032629 -0.227238 0.022 Uiso 1 1 calc R . . . .
C5 C 1.1941(4) 1.5294(5) 0.7403(3) 0.0195(10) Uani 1 1 d . . . . .
H5 H 1.256734 1.630682 0.772157 0.023 Uiso 1 1 calc R . . . .
C3 C 1.1297(4) 1.2781(5) 0.7158(3) 0.0167(9) Uani 1 1 d . . . . .
H3 H 1.145727 1.204620 0.731108 0.020 Uiso 1 1 calc R . . . .
C8 C 0.7253(4) 0.4356(5) 0.4686(3) 0.0156(9) Uani 1 1 d . . . . .
H8 H 0.812613 0.473259 0.512159 0.019 Uiso 1 1 calc R . . . .
C26 C 0.1861(4) -0.0650(5) -0.0319(3) 0.0169(9) Uani 1 1 d . . . . .
H26 H 0.264519 -0.029553 0.017220 0.020 Uiso 1 1 calc R . . . .
C21 C 0.5866(4) 0.7920(5) 0.2101(3) 0.0168(9) Uani 1 1 d . . . . .
H21 H 0.594391 0.725067 0.236196 0.020 Uiso 1 1 calc R . . . .
C17 C 0.5638(4) 0.8467(5) 0.4389(3) 0.0176(9) Uani 1 1 d . . . . .
H17 H 0.626951 0.946060 0.474627 0.021 Uiso 1 1 calc R . . . .
C27 C 0.1190(4) -0.2124(5) -0.0819(3) 0.0183(10) Uani 1 1 d . . . . .
H27 H 0.149474 -0.278127 -0.066809 0.022 Uiso 1 1 calc R . . . .
C34 C -0.0798(4) 0.3213(5) -0.1318(3) 0.0178(9) Uani 1 1 d . . . . .
H34 H -0.104237 0.398377 -0.132929 0.021 Uiso 1 1 calc R . . . .
C10 C 0.5280(4) 0.2330(5) 0.3568(3) 0.0176(10) Uani 1 1 d . . . . .
H10 H 0.478238 0.131284 0.322111 0.021 Uiso 1 1 calc R . . . .
C35 C 0.0464(4) 0.3520(5) -0.0740(3) 0.0173(9) Uani 1 1 d . . . . .
H35 H 0.107468 0.450290 -0.035800 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6537(5) 0.2870(5) 0.4211(3) 0.0180(9) Uani 1 1 d . . . . .
H9 H 0.690102 0.222607 0.432306 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6745(5) 0.9418(5) 0.2501(3) 0.0205(10) Uani 1 1 d . . . . .
H22 H 0.745027 0.978362 0.303465 0.025 Uiso 1 1 calc R . . . .
C6 C 1.0779(4) 1.4900(5) 0.6718(3) 0.0193(10) Uani 1 1 d . . . . .
H6 H 1.060442 1.563864 0.658040 0.023 Uiso 1 1 calc R . . . .
C25 C 0.4708(5) 0.8377(5) 0.0940(3) 0.0216(10) Uani 1 1 d . . . . .
H25 H 0.400954 0.801379 0.040401 0.026 Uiso 1 1 calc R . . . .
C7 C 0.9885(4) 1.3436(5) 0.6242(3) 0.0170(9) Uani 1 1 d . . . . .
H7 H 0.909514 1.314995 0.576891 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6602(5) 1.0376(5) 0.2130(3) 0.0258(11) Uani 1 1 d . . . . .
H23 H 0.721578 1.140259 0.240832 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3407(5) 0.6687(5) 0.3304(3) 0.0195(10) Uani 1 1 d . . . . .
H15 H 0.251666 0.646502 0.293188 0.023 Uiso 1 1 calc R . . . .
C33 C -0.1707(5) 0.1768(5) -0.1882(3) 0.0226(11) Uani 1 1 d . . . . .
H33 H -0.257800 0.155601 -0.226944 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4329(4) 0.8126(5) 0.3840(3) 0.0182(9) Uani 1 1 d . . . . .
H16 H 0.406783 0.888758 0.383261 0.022 Uiso 1 1 calc R . . . .
C24 C 0.5579(5) 0.9872(5) 0.1359(3) 0.0240(11) Uani 1 1 d . . . . .
H24 H 0.547488 1.054992 0.111636 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3947(11) . ?
Pt1 N2 2.066(3) . ?
Pt1 C1 1.883(4) . ?
Pt1 C18 1.996(4) . ?
Pt2 Cl2 2.3903(11) . ?
Pt2 N4 2.065(4) . ?
Pt2 C19 1.887(4) . ?
Pt2 C36 1.994(4) . ?
N4 C30 1.371(5) . ?
N4 C26 1.331(6) . ?
N2 C12 1.361(5) . ?
N2 C8 1.340(5) . ?
N1 C1 1.163(5) . ?
N1 C2 1.398(5) . ?
N3 C19 1.157(5) . ?
N3 C20 1.398(5) . ?
C12 C13 1.439(6) . ?
C12 C11 1.390(6) . ?
C30 C29 1.380(6) . ?
C30 C31 1.457(6) . ?
C13 C18 1.412(6) . ?
C13 C14 1.407(6) . ?
C29 C28 1.384(6) . ?
C36 C31 1.412(6) . ?
C36 C35 1.395(6) . ?
C11 C10 1.382(6) . ?
C18 C17 1.396(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.387(6) . ?
C4 C5 1.365(6) . ?
C4 C3 1.378(6) . ?
C14 C15 1.362(6) . ?
C20 C21 1.375(6) . ?
C20 C25 1.392(6) . ?
C31 C32 1.402(6) . ?
C28 C27 1.386(6) . ?
C32 C33 1.382(6) . ?
C5 C6 1.392(6) . ?
C8 C9 1.376(6) . ?
C26 C27 1.375(6) . ?
C21 C22 1.383(5) . ?
C17 C16 1.394(6) . ?
C34 C35 1.393(6) . ?
C34 C33 1.399(6) . ?
C10 C9 1.383(6) . ?
C22 C23 1.369(6) . ?
C6 C7 1.376(6) . ?
C25 C24 1.382(6) . ?
C23 C24 1.380(7) . ?
C15 C16 1.385(6) . ?

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 94.60(10) . . ?
C1 Pt1 Cl1 88.32(13) . . ?
C1 Pt1 N2 176.83(15) . . ?
C1 Pt1 C18 95.95(18) . . ?
C18 Pt1 Cl1 175.72(13) . . ?
C18 Pt1 N2 81.13(16) . . ?
N4 Pt2 Cl2 94.80(10) . . ?
C19 Pt2 Cl2 89.02(12) . . ?
C19 Pt2 N4 175.10(15) . . ?
C19 Pt2 C36 94.96(18) . . ?
C36 Pt2 Cl2 175.20(11) . . ?
C36 Pt2 N4 81.37(16) . . ?
C30 N4 Pt2 114.2(3) . . ?
C26 N4 Pt2 125.4(3) . . ?
C26 N4 C30 120.2(4) . . ?
C12 N2 Pt1 114.0(3) . . ?
C8 N2 Pt1 125.3(3) . . ?
C8 N2 C12 120.6(4) . . ?
C1 N1 C2 170.0(4) . . ?
C19 N3 C20 174.4(4) . . ?
N1 C1 Pt1 177.8(4) . . ?
N2 C12 C13 114.8(4) . . ?
N2 C12 C11 119.3(4) . . ?
C11 C12 C13 125.9(4) . . ?
N4 C30 C29 119.5(4) . . ?
N4 C30 C31 113.8(4) . . ?
C29 C30 C31 126.7(4) . . ?
N3 C19 Pt2 177.3(4) . . ?
C18 C13 C12 116.6(4) . . ?
C14 C13 C12 123.7(4) . . ?
C14 C13 C18 119.7(4) . . ?
C30 C29 C28 120.4(4) . . ?
C31 C36 Pt2 113.5(3) . . ?
C35 C36 Pt2 128.1(3) . . ?
C35 C36 C31 118.1(4) . . ?
C10 C11 C12 120.3(4) . . ?
C13 C18 Pt1 113.3(3) . . ?
C17 C18 Pt1 128.1(3) . . ?
C17 C18 C13 118.5(4) . . ?
C3 C2 N1 118.5(4) . . ?
C3 C2 C7 121.5(4) . . ?
C7 C2 N1 120.0(4) . . ?
C5 C4 C3 119.7(4) . . ?
C15 C14 C13 120.9(4) . . ?
C21 C20 N3 118.3(4) . . ?
C21 C20 C25 121.7(4) . . ?
C25 C20 N3 120.0(4) . . ?
C36 C31 C30 116.6(4) . . ?
C32 C31 C30 122.5(4) . . ?
C32 C31 C36 120.8(4) . . ?
C29 C28 C27 118.8(4) . . ?
C33 C32 C31 119.8(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C3 C2 119.3(4) . . ?
N2 C8 C9 121.8(4) . . ?
N4 C26 C27 122.0(4) . . ?
C20 C21 C22 118.8(4) . . ?
C16 C17 C18 120.4(4) . . ?
C26 C27 C28 119.1(4) . . ?
C35 C34 C33 119.9(4) . . ?
C11 C10 C9 119.1(4) . . ?
C34 C35 C36 121.2(4) . . ?
C8 C9 C10 118.9(4) . . ?
C23 C22 C21 120.2(4) . . ?
C7 C6 C5 119.7(4) . . ?
C24 C25 C20 118.5(4) . . ?
C6 C7 C2 118.6(4) . . ?
C22 C23 C24 121.0(4) . . ?
C14 C15 C16 120.0(4) . . ?
C32 C33 C34 120.1(4) . . ?
C15 C16 C17 120.6(4) . . ?
C23 C24 C25 119.8(4) . . ?

_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 3.449
_oxdiff_exptl_absorpt_empirical_full_min 0.543
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9260 16533 3763 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0740 16604 3763 nmt 1.0765 0.7439 0.2683 -0.5224 0.2330 -0.4833 -0.5689
0.4985 0.8874

_twin_special_details            
;
Component 2 rotated by 53.3173° 
 around [0.41 0.27 -0.87] (reciprocal) or [0.77 0.51 -0.37] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1ver0-10659-11716_ars-115
_database_code_depnum_ccdc_archive 'CCDC 2042270'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H17 Cl N2 Pt, Br2 C6 F4'
_chemical_formula_sum            'C32 H17 Br2 Cl F4 N2 Pt'
_chemical_formula_weight         895.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 Cl N2 Pt Br2 F4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.4886(3)
_cell_length_b                   7.16100(10)
_cell_length_c                   34.3172(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5510(10)
_cell_angle_gamma                90
_cell_volume                     5771.95(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18592
_cell_measurement_temperature    122.0(9)
_cell_measurement_theta_max      72.6230
_cell_measurement_theta_min      1.8690
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    13.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71183
_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_absorpt_special_details   ?
_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    2.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -54.00   0.50    0.24    --  -38.82 -43.00 -80.00   52
  2  ω    -31.00  25.00   0.50    0.24    --  -38.82  43.00  71.00  112
  3  ω    -48.00 -23.00   0.50    0.24    --  -38.82 -43.00 -80.00   50
  4  ω     71.00  97.00   0.50    0.24    --   38.82  43.00  71.00   52
  5  ω     39.00 119.00   0.50    0.95    --  104.92 -43.00 -80.00  160
  6  ω     89.00 156.00   0.50    0.95    --  104.92  43.00  71.00  134
  7  ω    -50.00 -25.00   0.50    0.24    --  -38.82 -43.00 120.00   50
  8  ω    -58.00  33.00   0.50    0.24    --  -38.82  21.00  60.00  182
  9  ω    -61.00 -17.00   0.50    0.24    --  -38.82 -77.00 120.00   88
 10  ω    -52.00  19.00   0.50    0.24    --  -38.82  21.00-120.00  142
 11  ω   -100.00 -63.00   0.50    0.24    --  -38.82 -43.00 120.00   74
 12  ω   -102.00 -75.00   0.50    0.24    --  -38.82 -77.00 120.00   54
 13  ω     66.00  92.00   0.50    0.24    --   38.82  32.00 150.00   52
 14  ω     26.00  60.00   0.50    0.24    --   38.82  32.00 150.00   68
 15  ω    -14.00  62.00   0.50    0.24    --   38.82 -65.00-180.00  152
 16  ω    -11.00  21.00   0.50    0.24    --   38.82 -77.00 -60.00   64
 17  ω     64.00  94.00   0.50    0.24    --   38.82  32.00-120.00   60
 18  ω    -13.00  44.00   0.50    0.24    --   38.82 -32.00 -30.00  114
 19  ω     14.00  39.00   0.50    0.24    --   38.82  77.00-150.00   50
 20  ω     68.00  94.00   0.50    0.24    --   38.82  77.00-150.00   52
 21  ω     -6.00  19.00   0.50    0.24    --   38.82 -43.00 -80.00   50
 22  ω     27.00  58.00   0.50    0.24    --   38.82 -77.00 -60.00   62
 23  ω    102.00 128.00   0.50    0.95    --  104.92  30.00 -60.00   52
 24  ω     90.00 156.00   0.50    0.95    --  104.92  45.00 -30.00  132
 25  ω     37.00 114.00   0.50    0.95    --  104.92 -86.00-120.00  154
 26  ω    122.00 155.00   0.50    0.95    --  104.92  30.00  30.00   66
 27  ω     94.00 126.00   0.50    0.95    --  104.92  37.00-150.00   64
 28  ω     87.00 155.00   0.50    0.95    --  104.92  45.00 120.00  136
 29  ω     87.00 130.00   0.50    0.95    --  104.92 111.00  90.00   86
 30  ω    102.00 141.00   0.50    0.95    --  104.92  30.00-120.00   78
 31  ω    108.00 154.00   0.50    0.95    --  104.92 133.00 -60.00   92
 32  ω     38.00 119.00   0.50    0.95    --  104.92 -37.00 120.00  162
 33  ω    124.00 154.00   0.50    0.95    --  104.92 111.00-120.00   60
 34  ω     83.00 157.00   0.50    0.95    --  104.92  61.00  90.00  148
 35  ω     86.00 134.00   0.50    0.95    --  104.92  22.00  30.00   96
 36  ω     45.00 102.00   0.50    0.95    --  104.92-111.00-120.00  114
 37  ω     38.00  64.00   0.50    0.24    --   38.82  77.00-150.00   52
 38  ω    -92.00 -66.00   0.50    0.24    --  -38.82 -32.00 150.00   52
 39  ω    -44.00 -18.00   0.50    0.24    --  -38.82  65.00-150.00   52
 40  ω      2.00  27.00   0.50    0.24    --  -38.82  65.00-150.00   50
 41  ω    -60.00 -34.00   0.50    0.24    --  -38.82 -32.00 150.00   52
 42  ω    -53.00 -27.00   0.50    0.24    --  -38.82  77.00  60.00   52
 43  ω     -1.00  25.00   0.50    0.24    --  -38.82  54.00 150.00   52
 44  ω    -37.00 -11.00   0.50    0.24    --  -38.82  54.00 150.00   52
 45  ω     20.00  73.00   0.50    0.24    --   38.82  54.00-150.00  106
 46  ω     25.00  51.00   0.50    0.24    --   38.82  43.00 -90.00   52
 47  ω     48.00  88.00   0.50    0.24    --   38.82  54.00-180.00   80
 48  ω     80.00 106.00   0.50    0.24    --   38.82  32.00   0.00   52
 49  ω     78.00 104.00   0.50    0.24    --   38.82  43.00 -90.00   52
 50  ω     25.00  51.00   0.50    0.24    --   38.82  43.00-180.00   52
 51  ω    -27.00  15.00   0.50    0.24    --   38.82 -43.00  90.00   84
 52  ω    -21.00  51.00   0.50    0.24    --   38.82 -21.00-180.00  144
 53  ω     78.00 156.00   0.50    0.95    --  104.92  77.00 150.00  156
 54  ω     45.00 123.00   0.50    0.95    --  104.92 -22.00 120.00  156
;
_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      -0.0548630000
_diffrn_orient_matrix_UB_12      0.1166133000
_diffrn_orient_matrix_UB_13      -0.0039226000
_diffrn_orient_matrix_UB_21      0.0046281000
_diffrn_orient_matrix_UB_22      -0.0078138000
_diffrn_orient_matrix_UB_23      -0.0447060000
_diffrn_orient_matrix_UB_31      -0.0357113000
_diffrn_orient_matrix_UB_32      -0.1805523000
_diffrn_orient_matrix_UB_33      -0.0005762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9532
_reflns_number_total             10385
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.754
_refine_diff_density_min         -2.938
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+16.1397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C51(H51), C49(H49), C44(H44), C40(H40), C41(H41), C13(H13),
 C43(H43), C30(H30), C39(H39), C4(H4), C15(H15), C45(H45), C37(H37), C11(H11),
 C19(H19), C38(H38), C48(H48), C7(H7), C50(H50), C6(H6), C3(H3), C33(H33),
 C32(H32), C29(H29), C14(H14), C16(H16), C17(H17), C12(H12), C24(H24), C25(H25),
  C22(H22), C18(H18), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.19407(2) 0.64498(3) 0.64808(2) 0.02235(9) Uani 1 1 d . . . . .
Pt2 Pt 0.80976(2) 0.47357(4) 0.11135(2) 0.02370(9) Uani 1 1 d . . . . .
Br2S Br 0.08892(3) 0.34147(10) 0.49821(2) 0.03164(16) Uani 1 1 d . . . . .
Br1S Br 0.00633(3) 0.42011(10) 0.41722(2) 0.03181(15) Uani 1 1 d . . . . .
Br3S Br 0.87408(3) 0.75263(10) 0.26658(2) 0.03649(17) Uani 1 1 d . . . . .
Br4S Br 0.97285(3) 0.83926(12) 0.33946(2) 0.04053(18) Uani 1 1 d . . . . .
Cl1 Cl 0.13554(6) 0.5787(2) 0.59186(4) 0.0277(3) Uani 1 1 d . . . . .
Cl2 Cl 0.88078(6) 0.5215(2) 0.16167(4) 0.0311(3) Uani 1 1 d . . . . .
F8S F 0.75696(16) 0.7968(6) 0.29887(11) 0.0406(9) Uani 1 1 d . . . . .
F1S F 0.21151(16) 0.3622(6) 0.47709(12) 0.0426(10) Uani 1 1 d . . . . .
F5S F 0.91238(17) 0.9208(7) 0.41363(11) 0.0436(10) Uani 1 1 d . . . . .
F4S F 0.08231(19) 0.5012(6) 0.34882(11) 0.0433(10) Uani 1 1 d . . . . .
F7S F 0.72284(16) 0.8775(6) 0.37117(13) 0.0425(10) Uani 1 1 d . . . . .
F6S F 0.80088(18) 0.9358(6) 0.42914(11) 0.0448(10) Uani 1 1 d . . . . .
F2S F 0.26069(16) 0.4335(7) 0.40877(14) 0.0498(11) Uani 1 1 d . . . . .
F3S F 0.1966(2) 0.4991(7) 0.34457(13) 0.0506(11) Uani 1 1 d . . . . .
N4 N 0.8675(2) 0.4146(7) 0.06783(13) 0.0245(10) Uani 1 1 d . . . . .
N2 N 0.1274(2) 0.6903(7) 0.68573(14) 0.0262(11) Uani 1 1 d . . . . .
N1 N 0.2957(2) 0.5417(7) 0.59808(15) 0.0284(11) Uani 1 1 d . . . . .
N3 N 0.7148(2) 0.5557(8) 0.16849(14) 0.0283(11) Uani 1 1 d . . . . .
C52 C 0.7564(2) 0.4289(8) 0.0694(2) 0.0312(15) Uani 1 1 d . . . . .
C42 C 0.9244(2) 0.4206(8) 0.07294(18) 0.0255(12) Uani 1 1 d . . . . .
H42 H 0.939589 0.452676 0.097168 0.031 Uiso 1 1 calc R . . . .
C1 C 0.2583(3) 0.5870(9) 0.61708(18) 0.0295(13) Uani 1 1 d . . . . .
C7S C 0.8538(3) 0.8153(9) 0.31758(17) 0.0274(13) Uani 1 1 d . . . . .
C2 C 0.3314(3) 0.4724(8) 0.56905(17) 0.0257(12) Uani 1 1 d . . . . .
C51 C 0.6957(3) 0.4324(9) 0.06693(18) 0.0300(13) Uani 1 1 d . . . . .
H51 H 0.675774 0.465344 0.089208 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4672(2) 0.5992(9) 0.33507(17) 0.0266(12) Uani 1 1 d . . . . .
C49 C 0.6914(3) 0.3334(9) 0.00000(18) 0.0327(14) Uani 1 1 d . . . . .
H49 H 0.669944 0.300371 -0.021838 0.039 Uiso 1 1 calc R . . . .
C5S C 0.1708(3) 0.4687(10) 0.3787(2) 0.0365(16) Uani 1 1 d . . . . .
C31 C 0.5872(3) 0.6085(9) 0.25056(17) 0.0278(13) Uani 1 1 d . . . . .
C10S C 0.8180(3) 0.8978(10) 0.39284(18) 0.0329(14) Uani 1 1 d . . . . .
C1S C 0.0858(2) 0.4283(9) 0.41627(17) 0.0259(12) Uani 1 1 d . . . . .
C44 C 0.9380(3) 0.3301(9) 0.00686(18) 0.0300(13) Uani 1 1 d . . . . .
H44 H 0.961806 0.299460 -0.013676 0.036 Uiso 1 1 calc R . . . .
C6S C 0.1128(3) 0.4692(9) 0.38122(18) 0.0297(13) Uani 1 1 d . . . . .
C26 C 0.2385(3) 0.7149(9) 0.69606(17) 0.0278(13) Uani 1 1 d . . . . .
C47 C 0.7820(2) 0.3704(8) 0.03235(17) 0.0245(12) Uani 1 1 d . . . . .
C40 C 0.3746(2) 0.5022(9) 0.35747(17) 0.0261(13) Uani 1 1 d . . . . .
H40 H 0.339804 0.443815 0.352760 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4146(3) 0.5125(9) 0.32814(18) 0.0283(13) Uani 1 1 d . . . . .
H41 H 0.406560 0.461541 0.303779 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4005(3) 0.3444(8) 0.50988(18) 0.0265(13) Uani 1 1 d . . . . .
C46 C 0.8446(3) 0.3702(8) 0.03310(17) 0.0259(12) Uani 1 1 d . . . . .
C27 C 0.7512(3) 0.5276(10) 0.14749(18) 0.0312(14) Uani 1 1 d . . . . .
C13 C 0.5895(3) 0.0534(9) 0.37162(18) 0.0292(13) Uani 1 1 d . . . . .
H13 H 0.616897 0.023563 0.353287 0.035 Uiso 1 1 calc R . . . .
C43 C 0.9607(3) 0.3796(10) 0.04248(19) 0.0337(15) Uani 1 1 d . . . . .
H43 H 0.999905 0.385436 0.046096 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6714(3) 0.5805(9) 0.19541(18) 0.0276(13) Uani 1 1 d . . . . .
C30 C 0.6408(3) 0.6895(10) 0.25720(18) 0.0297(13) Uani 1 1 d . . . . .
H30 H 0.647979 0.753354 0.280337 0.036 Uiso 1 1 calc R . . . .
C11S C 0.7788(3) 0.8700(9) 0.36386(19) 0.0304(14) Uani 1 1 d . . . . .
C8 C 0.4369(2) 0.2740(9) 0.47989(17) 0.0275(13) Uani 1 1 d . . . . .
C34 C 0.5444(3) 0.6130(9) 0.28018(18) 0.0292(13) Uani 1 1 d . . . . .
C9 C 0.4685(2) 0.2139(8) 0.45575(17) 0.0252(12) Uani 1 1 d . . . . .
C35 C 0.5093(3) 0.6088(9) 0.30506(18) 0.0300(13) Uani 1 1 d . . . . .
C39 C 0.3862(3) 0.5791(9) 0.39398(17) 0.0282(13) Uani 1 1 d . . . . .
H39 H 0.359258 0.572409 0.413628 0.034 Uiso 1 1 calc R . . . .
C12S C 0.7963(3) 0.8242(9) 0.32621(19) 0.0326(14) Uani 1 1 d . . . . .
C4 C 0.3409(3) 0.3216(10) 0.50711(17) 0.0297(13) Uani 1 1 d . . . . .
H4 H 0.324761 0.263131 0.485483 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1429(3) 0.7313(8) 0.72306(16) 0.0260(12) Uani 1 1 d . . . . .
C3S C 0.1783(3) 0.3981(9) 0.44630(18) 0.0277(13) Uani 1 1 d . . . . .
C15 C 0.5585(3) 0.0617(9) 0.43812(17) 0.0288(13) Uani 1 1 d . . . . .
H15 H 0.565172 0.035299 0.464297 0.035 Uiso 1 1 calc R . . . .
C45 C 0.8791(3) 0.3264(9) 0.00182(18) 0.0307(13) Uani 1 1 d . . . . .
H45 H 0.863087 0.295030 -0.022198 0.037 Uiso 1 1 calc R . . . .
C37 C 0.4785(3) 0.6772(9) 0.37196(18) 0.0279(13) Uani 1 1 d . . . . .
H37 H 0.513046 0.736364 0.376964 0.033 Uiso 1 1 calc R . . . .
C11 C 0.4987(3) 0.1904(9) 0.38730(17) 0.0280(13) Uani 1 1 d . . . . .
H11 H 0.465199 0.249065 0.379314 0.034 Uiso 1 1 calc R . . . .
C19 C 0.1011(3) 0.7560(10) 0.75084(19) 0.0373(15) Uani 1 1 d . . . . .
H19 H 0.111416 0.786157 0.776304 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4378(3) 0.6651(9) 0.40081(17) 0.0295(13) Uani 1 1 d . . . . .
H38 H 0.445411 0.716008 0.425235 0.035 Uiso 1 1 calc R . . . .
C9S C 0.8751(3) 0.8882(10) 0.38440(18) 0.0332(14) Uani 1 1 d . . . . .
C48 C 0.7502(3) 0.3262(9) -0.00099(19) 0.0320(14) Uani 1 1 d . . . . .
H48 H 0.768538 0.291895 -0.023801 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3897(3) 0.4956(9) 0.57290(18) 0.0285(13) Uani 1 1 d . . . . .
H7 H 0.405362 0.554173 0.594668 0.034 Uiso 1 1 calc R . . . .
C50 C 0.6647(3) 0.3908(10) 0.03406(19) 0.0337(14) Uani 1 1 d . . . . .
H50 H 0.625194 0.401031 0.034461 0.040 Uiso 1 1 calc R . . . .
C6 C 0.4240(3) 0.4287(9) 0.54325(17) 0.0275(12) Uani 1 1 d . . . . .
H6 H 0.463317 0.439997 0.545562 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3064(2) 0.3872(9) 0.53689(17) 0.0277(13) Uani 1 1 d . . . . .
H3 H 0.267064 0.373915 0.535226 0.033 Uiso 1 1 calc R . . . .
C33 C 0.6180(3) 0.5047(9) 0.18709(18) 0.0287(13) Uani 1 1 d . . . . .
H33 H 0.610758 0.445904 0.163383 0.034 Uiso 1 1 calc R . . . .
C21 C 0.2048(3) 0.7499(9) 0.72886(17) 0.0291(13) Uani 1 1 d . . . . .
C32 C 0.5759(3) 0.5189(9) 0.21488(18) 0.0290(13) Uani 1 1 d . . . . .
H32 H 0.539950 0.469040 0.209932 0.035 Uiso 1 1 calc R . . . .
C2S C 0.1199(2) 0.3932(9) 0.44909(16) 0.0259(12) Uani 1 1 d . . . . .
C29 C 0.6828(3) 0.6752(9) 0.22973(17) 0.0274(13) Uani 1 1 d . . . . .
H29 H 0.718360 0.728546 0.234165 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5986(3) 0.0107(9) 0.41062(19) 0.0288(13) Uani 1 1 d . . . . .
H14 H 0.631482 -0.051900 0.418336 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5084(2) 0.1517(8) 0.42700(17) 0.0242(12) Uani 1 1 d . . . . .
C16 C 0.0719(3) 0.6695(10) 0.67616(18) 0.0316(14) Uani 1 1 d . . . . .
H16 H 0.062065 0.637606 0.650701 0.038 Uiso 1 1 calc R . . . .
C17 C 0.0294(3) 0.6942(11) 0.7032(2) 0.0386(16) Uani 1 1 d . . . . .
H17 H -0.008751 0.682853 0.696012 0.046 Uiso 1 1 calc R . . . .
C12 C 0.5395(3) 0.1404(9) 0.36003(18) 0.0315(14) Uani 1 1 d . . . . .
H12 H 0.533047 0.165657 0.333768 0.038 Uiso 1 1 calc R . . . .
C8S C 0.8936(3) 0.8471(8) 0.34728(19) 0.0271(13) Uani 1 1 d . . . . .
C24 C 0.3216(3) 0.7915(11) 0.7352(2) 0.0420(17) Uani 1 1 d . . . . .
H24 H 0.360739 0.807773 0.737480 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2981(3) 0.7337(9) 0.69958(19) 0.0314(13) Uani 1 1 d . . . . .
H25 H 0.321465 0.708052 0.678519 0.038 Uiso 1 1 calc R . . . .
C4S C 0.2040(3) 0.4332(10) 0.4110(2) 0.0352(15) Uani 1 1 d . . . . .
C22 C 0.2294(3) 0.8015(10) 0.76375(18) 0.0357(15) Uani 1 1 d . . . . .
H22 H 0.206531 0.820883 0.785360 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0449(3) 0.7364(11) 0.7411(2) 0.0410(17) Uani 1 1 d . . . . .
H18 H 0.017097 0.751374 0.759943 0.049 Uiso 1 1 calc R . . . .
C23 C 0.2877(3) 0.8249(11) 0.76709(19) 0.0438(18) Uani 1 1 d . . . . .
H23 H 0.303945 0.862750 0.790615 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4055(13) . ?
Pt1 N2 2.066(5) . ?
Pt1 C1 1.900(6) . ?
Pt1 C26 2.005(6) . ?
Pt2 Cl2 2.4138(14) . ?
Pt2 N4 2.070(4) . ?
Pt2 C52 1.927(7) . ?
Pt2 C27 1.901(6) . ?
Br2S C2S 1.879(6) . ?
Br1S C1S 1.868(6) . ?
Br3S C7S 1.873(6) . ?
Br4S C8S 1.883(6) . ?
F8S C12S 1.326(7) . ?
F1S C3S 1.333(7) . ?
F5S C9S 1.345(8) . ?
F4S C6S 1.337(8) . ?
F7S C11S 1.341(7) . ?
F6S C10S 1.341(7) . ?
F2S C4S 1.334(7) . ?
F3S C5S 1.342(7) . ?
N4 C42 1.349(8) . ?
N4 C46 1.341(8) . ?
N2 C20 1.360(7) . ?
N2 C16 1.348(8) . ?
N1 C1 1.147(8) . ?
N1 C2 1.398(8) . ?
N3 C27 1.141(8) . ?
N3 C28 1.393(7) . ?
C52 C51 1.427(8) . ?
C52 C47 1.474(9) . ?
C42 C43 1.385(8) . ?
C7S C12S 1.385(9) . ?
C7S C8S 1.396(9) . ?
C2 C7 1.384(9) . ?
C2 C3 1.386(9) . ?
C51 C50 1.370(9) . ?
C36 C41 1.401(9) . ?
C36 C35 1.436(8) . ?
C36 C37 1.407(9) . ?
C49 C48 1.382(9) . ?
C49 C50 1.395(9) . ?
C5S C6S 1.366(10) . ?
C5S C4S 1.372(11) . ?
C31 C30 1.403(9) . ?
C31 C34 1.438(8) . ?
C31 C32 1.406(9) . ?
C10S C11S 1.364(9) . ?
C10S C9S 1.377(10) . ?
C1S C6S 1.397(8) . ?
C1S C2S 1.398(8) . ?
C44 C43 1.375(9) . ?
C44 C45 1.394(9) . ?
C26 C21 1.405(9) . ?
C26 C25 1.409(9) . ?
C47 C46 1.470(8) . ?
C47 C48 1.397(9) . ?
C40 C41 1.387(8) . ?
C40 C39 1.393(8) . ?
C5 C8 1.436(8) . ?
C5 C4 1.411(9) . ?
C5 C6 1.403(9) . ?
C46 C45 1.387(8) . ?
C13 C14 1.387(9) . ?
C13 C12 1.384(9) . ?
C28 C33 1.395(9) . ?
C28 C29 1.383(9) . ?
C30 C29 1.375(8) . ?
C11S C12S 1.399(9) . ?
C8 C9 1.198(9) . ?
C34 C35 1.193(9) . ?
C9 C10 1.438(8) . ?
C39 C38 1.377(9) . ?
C4 C3 1.392(8) . ?
C20 C19 1.386(9) . ?
C20 C21 1.472(9) . ?
C3S C2S 1.375(8) . ?
C3S C4S 1.382(9) . ?
C15 C14 1.388(9) . ?
C15 C10 1.391(8) . ?
C37 C38 1.386(8) . ?
C11 C10 1.407(8) . ?
C11 C12 1.393(9) . ?
C19 C18 1.367(10) . ?
C9S C8S 1.382(9) . ?
C7 C6 1.390(9) . ?
C33 C32 1.384(9) . ?
C21 C22 1.375(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.381(10) . ?
C24 C25 1.400(9) . ?
C24 C23 1.379(11) . ?
C22 C23 1.384(10) . ?

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 95.83(14) . . ?
C1 Pt1 Cl1 87.61(19) . . ?
C1 Pt1 N2 174.5(2) . . ?
C1 Pt1 C26 96.0(3) . . ?
C26 Pt1 Cl1 175.68(19) . . ?
C26 Pt1 N2 80.8(2) . . ?
N4 Pt2 Cl2 95.30(14) . . ?
C52 Pt2 Cl2 176.76(17) . . ?
C52 Pt2 N4 81.6(2) . . ?
C27 Pt2 Cl2 90.2(2) . . ?
C27 Pt2 N4 174.4(2) . . ?
C27 Pt2 C52 92.9(3) . . ?
C42 N4 Pt2 123.7(4) . . ?
C46 N4 Pt2 115.5(4) . . ?
C46 N4 C42 120.8(5) . . ?
C20 N2 Pt1 115.1(4) . . ?
C16 N2 Pt1 124.5(4) . . ?
C16 N2 C20 120.2(5) . . ?
C1 N1 C2 166.7(6) . . ?
C27 N3 C28 176.5(7) . . ?
C51 C52 Pt2 133.2(5) . . ?
C51 C52 C47 111.7(6) . . ?
C47 C52 Pt2 115.0(4) . . ?
N4 C42 C43 120.7(6) . . ?
N1 C1 Pt1 176.0(6) . . ?
C12S C7S Br3S 117.9(5) . . ?
C12S C7S C8S 119.0(6) . . ?
C8S C7S Br3S 123.1(5) . . ?
C7 C2 N1 119.2(6) . . ?
C7 C2 C3 122.6(6) . . ?
C3 C2 N1 118.2(5) . . ?
C50 C51 C52 124.6(6) . . ?
C41 C36 C35 120.7(6) . . ?
C41 C36 C37 119.2(5) . . ?
C37 C36 C35 120.1(6) . . ?
C48 C49 C50 119.3(6) . . ?
F3S C5S C6S 120.8(7) . . ?
F3S C5S C4S 118.5(6) . . ?
C6S C5S C4S 120.6(6) . . ?
C30 C31 C34 120.6(6) . . ?
C30 C31 C32 119.5(5) . . ?
C32 C31 C34 119.8(6) . . ?
F6S C10S C11S 120.0(6) . . ?
F6S C10S C9S 120.5(6) . . ?
C11S C10S C9S 119.5(6) . . ?
C6S C1S Br1S 119.0(5) . . ?
C6S C1S C2S 118.0(6) . . ?
C2S C1S Br1S 123.0(4) . . ?
C43 C44 C45 119.4(6) . . ?
F4S C6S C5S 118.4(6) . . ?
F4S C6S C1S 120.5(6) . . ?
C5S C6S C1S 121.0(6) . . ?
C21 C26 Pt1 114.1(4) . . ?
C21 C26 C25 118.8(6) . . ?
C25 C26 Pt1 127.1(5) . . ?
C46 C47 C52 113.7(5) . . ?
C48 C47 C52 123.5(6) . . ?
C48 C47 C46 122.7(5) . . ?
C41 C40 C39 120.2(6) . . ?
C40 C41 C36 120.2(6) . . ?
C4 C5 C8 120.6(6) . . ?
C6 C5 C8 120.2(6) . . ?
C6 C5 C4 119.2(5) . . ?
N4 C46 C47 114.0(5) . . ?
N4 C46 C45 120.6(6) . . ?
C45 C46 C47 125.3(6) . . ?
N3 C27 Pt2 177.6(6) . . ?
C12 C13 C14 119.9(6) . . ?
C44 C43 C42 119.4(6) . . ?
N3 C28 C33 118.5(6) . . ?
C29 C28 N3 119.4(6) . . ?
C29 C28 C33 122.1(5) . . ?
C29 C30 C31 120.4(6) . . ?
F7S C11S C10S 120.9(6) . . ?
F7S C11S C12S 118.7(6) . . ?
C10S C11S C12S 120.3(6) . . ?
C9 C8 C5 177.9(7) . . ?
C35 C34 C31 177.2(7) . . ?
C8 C9 C10 176.6(7) . . ?
C34 C35 C36 178.7(8) . . ?
C38 C39 C40 119.6(5) . . ?
F8S C12S C7S 121.1(6) . . ?
F8S C12S C11S 118.6(6) . . ?
C7S C12S C11S 120.3(6) . . ?
C3 C4 C5 119.7(6) . . ?
N2 C20 C19 119.3(6) . . ?
N2 C20 C21 113.7(5) . . ?
C19 C20 C21 126.9(6) . . ?
F1S C3S C2S 121.1(6) . . ?
F1S C3S C4S 118.1(6) . . ?
C2S C3S C4S 120.7(6) . . ?
C14 C15 C10 120.8(6) . . ?
C46 C45 C44 119.1(6) . . ?
C38 C37 C36 119.5(6) . . ?
C12 C11 C10 119.6(6) . . ?
C18 C19 C20 120.5(6) . . ?
C39 C38 C37 121.2(6) . . ?
F5S C9S C10S 117.6(6) . . ?
F5S C9S C8S 121.0(6) . . ?
C10S C9S C8S 121.4(6) . . ?
C49 C48 C47 119.9(6) . . ?
C2 C7 C6 118.0(6) . . ?
C51 C50 C49 120.9(6) . . ?
C7 C6 C5 121.3(6) . . ?
C2 C3 C4 119.2(6) . . ?
C32 C33 C28 118.6(6) . . ?
C26 C21 C20 116.1(5) . . ?
C22 C21 C26 120.6(6) . . ?
C22 C21 C20 123.2(6) . . ?
C33 C32 C31 120.2(6) . . ?
C1S C2S Br2S 122.3(4) . . ?
C3S C2S Br2S 117.5(4) . . ?
C3S C2S C1S 120.2(5) . . ?
C30 C29 C28 119.2(6) . . ?
C13 C14 C15 119.9(6) . . ?
C15 C10 C9 120.7(5) . . ?
C15 C10 C11 119.1(6) . . ?
C11 C10 C9 120.2(5) . . ?
N2 C16 C17 121.7(6) . . ?
C16 C17 C18 118.3(6) . . ?
C13 C12 C11 120.7(6) . . ?
C7S C8S Br4S 123.2(5) . . ?
C9S C8S Br4S 117.3(5) . . ?
C9S C8S C7S 119.5(6) . . ?
C23 C24 C25 121.3(7) . . ?
C24 C25 C26 119.0(6) . . ?
F2S C4S C5S 120.8(6) . . ?
F2S C4S C3S 119.8(6) . . ?
C5S C4S C3S 119.4(6) . . ?
C21 C22 C23 120.8(7) . . ?
C19 C18 C17 119.9(6) . . ?
C24 C23 C22 119.4(6) . . ?

_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 1.990
_oxdiff_exptl_absorpt_empirical_full_min 0.505
