# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2225408'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H9 Br F2 N2 O2 Pt'
_chemical_formula_sum            'C17 H9 Br F2 N2 O2 Pt'
_chemical_formula_weight         586.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H9N2O2BrF2Pt
_chemical_oxdiff_usercomment     150K
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   4.2648(2)
_cell_length_b                   9.6408(4)
_cell_length_c                   18.7288(7)
_cell_angle_alpha                91.577(3)
_cell_angle_beta                 91.691(4)
_cell_angle_gamma                97.222(4)
_cell_volume                     763.23(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.5360
_cell_measurement_theta_min      4.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7903
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.606
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   0.50    5.61    --  -46.37 144.00 -71.00   50
  2  ω    -96.00 -20.00   0.50    3.50    --  -84.50 144.00 -71.00  152
  3  ω    -81.00 -50.00   0.50    5.61    --  -46.37 126.00 120.00   62
  4  ω    -75.00 -13.00   0.50    3.50    --  -84.50 126.00 120.00  124
  5  ω     75.00 116.00   0.50    5.61    --   46.37 144.00 -71.00   82
  6  ω     92.00 117.00   0.50    3.50    --  108.56 144.00 -71.00   50
  7  ω    131.00 177.00   0.50    3.50    --  108.56 125.00 -90.00   92
  8  ω     86.00 111.00   0.50    5.61    --   46.37 126.00 120.00   50
  9  ω     73.00 139.00   0.50    3.50    --  108.56 126.00 120.00  132
 10  ω     41.00  76.00   0.50    3.50    --  108.56 -19.00  60.00   70
 11  ω     72.00  99.00   0.50    3.50    --  108.56 -57.00  30.00   54
 12  ω     77.00 118.00   0.50    3.50    --  108.56-126.00  43.00   82
 13  ω     75.00 116.00   0.50    3.50    --  108.56-125.00  90.00   82
 14  ω     51.00  78.00   0.50    5.61    --   46.37-126.00  43.00   54
 15  ω     35.00  67.00   0.50    3.50    --  108.56 -37.00  60.00   64
 16  ω     42.00  67.00   0.50    3.50    --  108.56 -37.00  90.00   50
 17  ω     36.00  62.00   0.50    3.50    --  108.56 -37.00 150.00   52
 18  ω     34.00  60.00   0.50    3.50    --  108.56 -19.00 150.00   52
 19  ω     24.00 118.00   0.50    5.61    --   46.37  77.00  30.00  188
 20  ω     81.00 107.00   0.50    3.50    --  108.56 125.00 -90.00   52
 21  ω     84.00 111.00   0.50    5.61    --   46.37  57.00-180.00   54
 22  ω     37.00  64.00   0.50    3.50    --  108.56 -37.00 -30.00   54
 23  ω     36.00  64.00   0.50    3.50    --  108.56 -37.00 -90.00   56
 24  ω     42.00  67.00   0.50    3.50    --  108.56 -37.00-120.00   50
 25  ω     75.00 125.00   0.50    3.50    --  108.56 -57.00-150.00  100
 26  ω     63.00  88.00   0.50    5.61    --   46.37-144.00-125.00   50
 27  ω     85.00 131.00   0.50    3.50    --  108.56-144.00-125.00   92
 28  ω     53.00  85.00   0.50    3.50    --  108.56 -99.00-120.00   64
 29  ω     35.00  67.00   0.50    3.50    --  108.56 -37.00-150.00   64
 30  ω     43.00  70.00   0.50    3.50    --  108.56 -19.00-180.00   54
 31  ω     39.00  67.00   0.50    3.50    --  108.56 -37.00-180.00   56
 32  ω     36.00  72.00   0.50    3.50    --  108.56 -19.00-150.00   72
 33  ω     36.00  89.00   0.50    3.50    --  108.56 -99.00-150.00  106
 34  ω     35.00  64.00   0.50    3.50    --  108.56 -37.00   0.00   58
 35  ω     44.00  69.00   0.50    3.50    --  108.56 -57.00  30.00   50
 36  ω     52.00  82.00   0.50    3.50    --  108.56 -99.00  30.00   60
 37  ω     36.00  61.00   0.50    3.50    --  108.56 -37.00  30.00   50
 38  ω    -27.00  60.00   0.50    5.61    --   46.37 -37.00 -90.00  174
 39  ω   -112.00 -87.00   0.50    5.61    --  -46.37-144.00-125.00   50
 40  ω   -112.00 -80.00   0.50    5.61    --  -46.37-126.00  43.00   64
 41  ω   -142.00 -74.00   0.50    3.50    --  -84.50 -37.00  90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0920543000
_diffrn_orient_matrix_UB_12      0.1588936000
_diffrn_orient_matrix_UB_13      0.0115947000
_diffrn_orient_matrix_UB_21      0.0236285000
_diffrn_orient_matrix_UB_22      -0.0188534000
_diffrn_orient_matrix_UB_23      0.0813160000
_diffrn_orient_matrix_UB_31      0.3516999000
_diffrn_orient_matrix_UB_32      -0.0191840000
_diffrn_orient_matrix_UB_33      -0.0056637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2810
_reflns_number_total             3077
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.524
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.087
_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1083
_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:
 C12(H12), C11(H11), C2(H2), C4(H4), C8(H8), C14(H14), C15(H15), C9(H9),
 C10(H10)
;
_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 0.73909(6) 0.56208(2) 0.77048(2) 0.02344(13) Uani 1 1 d . . . . .
Br1 Br 0.3593(2) 1.08333(7) 0.89143(4) 0.0352(2) Uani 1 1 d . . . . .
F2 F 0.7252(12) 0.9949(4) 0.5909(3) 0.0412(11) Uani 1 1 d . . . . .
F1 F 1.2666(10) 0.6245(5) 0.5223(2) 0.0402(10) Uani 1 1 d . . . . .
O1 O 0.6096(13) 0.4165(5) 0.8471(3) 0.0315(11) Uani 1 1 d . . . . .
O2 O 0.2850(14) 0.3780(5) 0.9369(3) 0.0393(13) Uani 1 1 d . . . . .
N2 N 0.5257(14) 0.6828(6) 0.8400(3) 0.0256(11) Uani 1 1 d . . . . .
N1 N 0.9629(15) 0.4285(6) 0.7134(3) 0.0286(12) Uani 1 1 d . . . . .
C1 C 0.8429(17) 0.6806(7) 0.6863(4) 0.0257(13) Uani 1 1 d . . . . .
C7 C 1.0877(16) 0.4741(8) 0.6497(4) 0.0281(14) Uani 1 1 d . . . . .
C12 C 0.5190(16) 0.8205(6) 0.8412(4) 0.0243(13) Uani 1 1 d . . . . .
H12 H 0.626454 0.873595 0.806728 0.029 Uiso 1 1 calc R U . . .
C11 C 1.0074(17) 0.3023(7) 0.7378(4) 0.0308(15) Uani 1 1 d . . . . .
H11 H 0.924862 0.274356 0.781289 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8262(17) 0.8707(7) 0.6055(4) 0.0312(15) Uani 1 1 d . . . . .
C2 C 0.7435(18) 0.8090(7) 0.6696(4) 0.0300(14) Uani 1 1 d . . . . .
H2 H 0.621863 0.853168 0.701402 0.036 Uiso 1 1 calc R U . . .
C5 C 1.0933(16) 0.6845(8) 0.5714(4) 0.0290(14) Uani 1 1 d . . . . .
C6 C 1.0181(16) 0.6145(7) 0.6340(4) 0.0271(14) Uani 1 1 d . . . . .
C16 C 0.3743(17) 0.6075(7) 0.8927(4) 0.0281(14) Uani 1 1 d . . . . .
C17 C 0.4175(18) 0.4539(7) 0.8930(4) 0.0310(15) Uani 1 1 d . . . . .
C4 C 1.0083(19) 0.8125(7) 0.5565(4) 0.0334(16) Uani 1 1 d . . . . .
H4 H 1.070672 0.858166 0.515226 0.040 Uiso 1 1 calc R U . . .
C8 C 1.2539(18) 0.3862(8) 0.6101(4) 0.0342(16) Uani 1 1 d . . . . .
H8 H 1.337526 0.415255 0.566913 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1927(18) 0.8102(8) 0.9437(4) 0.0328(16) Uani 1 1 d . . . . .
H14 H 0.075855 0.852513 0.977248 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3561(17) 0.8874(7) 0.8924(4) 0.0282(14) Uani 1 1 d . . . . .
C15 C 0.2092(17) 0.6676(8) 0.9434(4) 0.0319(16) Uani 1 1 d . . . . .
H15 H 0.107082 0.612955 0.978005 0.038 Uiso 1 1 calc R U . . .
C9 C 1.2960(19) 0.2564(9) 0.6342(5) 0.0390(18) Uani 1 1 d . . . . .
H9 H 1.405726 0.197405 0.607162 0.047 Uiso 1 1 calc R U . . .
C10 C 1.1744(18) 0.2135(8) 0.6991(4) 0.0357(16) Uani 1 1 d . . . . .
H10 H 1.204723 0.126447 0.716251 0.043 Uiso 1 1 calc R U . . .


_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 O1 2.073(5) . ?
Pt1 N2 2.032(6) . ?
Pt1 N1 2.001(6) . ?
Pt1 C1 2.001(7) . ?
Br1 C13 1.888(7) . ?
F2 C3 1.354(8) . ?
F1 C5 1.359(8) . ?
O1 C17 1.280(9) . ?
O2 C17 1.219(9) . ?
N2 C12 1.330(8) . ?
N2 C16 1.371(9) . ?
N1 C7 1.380(9) . ?
N1 C11 1.345(9) . ?
C1 C2 1.398(10) . ?
C1 C6 1.432(9) . ?
C7 C6 1.458(10) . ?
C7 C8 1.385(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(10) . ?
C3 C2 1.390(10) . ?
C3 C4 1.371(11) . ?
C2 H2 0.9300 . ?
C5 C6 1.394(10) . ?
C5 C4 1.363(10) . ?
C16 C17 1.515(9) . ?
C16 C15 1.358(10) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.372(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(10) . ?
C14 C15 1.385(11) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.388(12) . ?
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 O1 80.2(2) . . ?
N1 Pt1 O1 93.1(2) . . ?
N1 Pt1 N2 172.3(2) . . ?
C1 Pt1 O1 171.8(2) . . ?
C1 Pt1 N2 105.8(3) . . ?
C1 Pt1 N1 81.3(3) . . ?
C17 O1 Pt1 115.1(4) . . ?
C12 N2 Pt1 129.2(5) . . ?
C12 N2 C16 117.9(6) . . ?
C16 N2 Pt1 112.9(4) . . ?
C7 N1 Pt1 117.4(4) . . ?
C11 N1 Pt1 121.6(5) . . ?
C11 N1 C7 120.9(6) . . ?
C2 C1 Pt1 129.0(5) . . ?
C2 C1 C6 117.6(6) . . ?
C6 C1 Pt1 113.1(5) . . ?
N1 C7 C6 112.1(6) . . ?
N1 C7 C8 118.9(7) . . ?
C8 C7 C6 129.0(7) . . ?
N2 C12 H12 119.0 . . ?
N2 C12 C13 122.0(6) . . ?
C13 C12 H12 119.0 . . ?
N1 C11 H11 119.6 . . ?
N1 C11 C10 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
F2 C3 C2 118.5(6) . . ?
F2 C3 C4 118.4(6) . . ?
C4 C3 C2 123.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 H2 120.0 . . ?
F1 C5 C6 119.0(6) . . ?
F1 C5 C4 117.1(6) . . ?
C4 C5 C6 123.9(6) . . ?
C1 C6 C7 116.1(6) . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C7 125.4(6) . . ?
N2 C16 C17 115.5(6) . . ?
C15 C16 N2 122.4(6) . . ?
C15 C16 C17 122.1(6) . . ?
O1 C17 C16 114.7(6) . . ?
O2 C17 O1 125.2(6) . . ?
O2 C17 C16 120.0(6) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 H4 121.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(8) . . ?
C9 C8 H8 119.8 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.7(7) . . ?
C15 C14 H14 121.2 . . ?
C12 C13 Br1 119.8(5) . . ?
C14 C13 Br1 120.3(5) . . ?
C14 C13 C12 119.9(6) . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C17 O2 171.0(6) . . . . ?
Pt1 O1 C17 C16 -12.4(8) . . . . ?
Pt1 N2 C12 C13 179.0(5) . . . . ?
Pt1 N2 C16 C17 4.9(8) . . . . ?
Pt1 N2 C16 C15 -178.1(6) . . . . ?
Pt1 N1 C7 C6 -2.6(8) . . . . ?
Pt1 N1 C7 C8 177.7(5) . . . . ?
Pt1 N1 C11 C10 -177.2(6) . . . . ?
Pt1 C1 C2 C3 -175.7(6) . . . . ?
Pt1 C1 C6 C7 0.7(8) . . . . ?
Pt1 C1 C6 C5 177.4(5) . . . . ?
F2 C3 C2 C1 179.8(6) . . . . ?
F2 C3 C4 C5 -177.1(6) . . . . ?
F1 C5 C6 C1 178.3(6) . . . . ?
F1 C5 C6 C7 -5.3(11) . . . . ?
F1 C5 C4 C3 178.3(6) . . . . ?
N2 C12 C13 Br1 179.5(5) . . . . ?
N2 C12 C13 C14 -0.5(11) . . . . ?
N2 C16 C17 O1 5.0(10) . . . . ?
N2 C16 C17 O2 -178.1(7) . . . . ?
N2 C16 C15 C14 -0.9(12) . . . . ?
N1 C7 C6 C1 1.2(9) . . . . ?
N1 C7 C6 C5 -175.3(7) . . . . ?
N1 C7 C8 C9 -0.6(11) . . . . ?
N1 C11 C10 C9 -0.1(12) . . . . ?
C7 N1 C11 C10 -1.3(11) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C12 N2 C16 C17 -174.1(6) . . . . ?
C12 N2 C16 C15 2.9(11) . . . . ?
C11 N1 C7 C6 -178.7(6) . . . . ?
C11 N1 C7 C8 1.6(11) . . . . ?
C2 C1 C6 C7 -173.5(7) . . . . ?
C2 C1 C6 C5 3.2(10) . . . . ?
C2 C3 C4 C5 3.7(12) . . . . ?
C6 C1 C2 C3 -2.6(11) . . . . ?
C6 C7 C8 C9 179.8(7) . . . . ?
C6 C5 C4 C3 -3.0(12) . . . . ?
C16 N2 C12 C13 -2.1(10) . . . . ?
C17 C16 C15 C14 175.9(7) . . . . ?
C4 C3 C2 C1 -0.9(12) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 C7 175.9(7) . . . . ?
C8 C7 C6 C1 -179.2(7) . . . . ?
C8 C7 C6 C5 4.4(13) . . . . ?
C8 C9 C10 C11 1.1(12) . . . . ?
C13 C14 C15 C16 -1.8(12) . . . . ?
C15 C16 C17 O1 -172.0(7) . . . . ?
C15 C16 C17 O2 4.9(12) . . . . ?
C15 C14 C13 Br1 -177.5(6) . . . . ?
C15 C14 C13 C12 2.5(11) . . . . ?

_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.593

# start Validation Reply Form
_vrf_PLAT431_1                   
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O2       .       3.00 Ang.  
RESPONSE: It would be due to the chalcogen-halogen interaction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2225409'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 Br N2 O2 Pt'
_chemical_formula_sum            'C17 H11 Br N2 O2 Pt'
_chemical_formula_weight         550.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H11N2O2BrPt
_chemical_oxdiff_usercomment     150K
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.17880(10)
_cell_length_b                   20.8576(4)
_cell_length_c                   9.8686(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1477.65(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.6760
_cell_measurement_theta_min      4.2180
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.102
_exptl_absorpt_coefficient_mu    21.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5744
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.736
_diffrn_reflns_theta_min         4.239
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  68.00   0.50    7.54    --   46.37 -73.00 -23.00  100
  2  ω     69.00 102.00   0.50    5.66    --  108.56 -73.00 -23.00   66
  3  ω     36.00  64.00   0.50    5.66    --  108.56 -37.00 -60.00   56
  4  ω     35.00  75.00   0.50    5.66    --  108.56 -19.00 -30.00   80
  5  ω     44.00  75.00   0.50    5.66    --  108.56 -19.00  30.00   62
  6  ω     40.00  66.00   0.50    5.66    --  108.56 -37.00   0.00   52
  7  ω     35.00  66.00   0.50    5.66    --  108.56 -37.00 -30.00   62
  8  ω     36.00  64.00   0.50    5.66    --  108.56 -37.00 -90.00   56
  9  ω     40.00  66.00   0.50    5.66    --  108.56 -37.00-120.00   52
 10  ω     36.00  69.00   0.50    5.66    --  108.56 -37.00-180.00   66
 11  ω     36.00  66.00   0.50    5.66    --  108.56 -37.00-150.00   60
 12  ω    -24.00  15.00   0.50    7.54    --   46.37 -73.00 -23.00   78
 13  ω     35.00  60.00   0.50    5.66    --  108.56 -37.00 120.00   50
 14  ω     71.00 112.00   0.50    7.54    --   46.37 125.00  30.00   82
 15  ω     79.00 117.00   0.50    7.54    --   46.37 125.00 -30.00   76
 16  ω     72.00 103.00   0.50    7.54    --   46.37 125.00-180.00   62
 17  ω    -40.00 -15.00   0.50    5.66    --  -84.50  50.00 -42.00   50
 18  ω   -143.00-117.00   0.50    5.66    --  -84.50-112.00  93.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0582851000
_diffrn_orient_matrix_UB_12      0.1172378000
_diffrn_orient_matrix_UB_13      0.0445287000
_diffrn_orient_matrix_UB_21      0.1184764000
_diffrn_orient_matrix_UB_22      -0.0990136000
_diffrn_orient_matrix_UB_23      0.0399844000
_diffrn_orient_matrix_UB_31      0.1691048000
_diffrn_orient_matrix_UB_32      0.0289593000
_diffrn_orient_matrix_UB_33      -0.0432740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.519
_reflns_Friedel_fraction_full    0.769
_reflns_Friedel_fraction_max     0.691
_reflns_number_gt                2541
_reflns_number_total             2670
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 850 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.063
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0628
_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:
 C15(H15), C11(H11), C12(H12), C8(H8), C3(H3), C14(H14), C5(H5), C2(H2),
 C4(H4), C10(H10), C9(H9)
;
_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 0.37538(4) 0.25062(2) 0.63972(2) 0.02023(10) Uani 1 1 d . . . . .
Br1 Br 0.45067(12) 0.13766(3) 0.09778(7) 0.02930(17) Uani 1 1 d . . . . .
N2 N 0.3717(11) 0.1790(3) 0.5002(5) 0.0191(15) Uani 1 1 d . . . . .
O2 O 0.3173(9) 0.0651(2) 0.7641(5) 0.0321(12) Uani 1 1 d . . . . .
O1 O 0.3688(11) 0.1708(2) 0.7679(5) 0.0293(12) Uani 1 1 d . . . . .
C15 C 0.3384(11) 0.0655(4) 0.4767(8) 0.0259(17) Uani 1 1 d . . . . .
H15 H 0.313393 0.025167 0.517794 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3988(10) 0.3883(3) 0.6120(8) 0.0245(15) Uani 1 1 d . . . . .
C16 C 0.3455(9) 0.1204(3) 0.5560(7) 0.0191(14) Uani 1 1 d . . . . .
N1 N 0.4083(9) 0.3130(3) 0.7905(6) 0.0236(15) Uani 1 1 d . . . . .
C11 C 0.4246(11) 0.2946(3) 0.9202(7) 0.0283(16) Uani 1 1 d . . . . .
H11 H 0.407866 0.250565 0.941948 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3623(13) 0.3318(4) 0.5340(9) 0.0226(15) Uani 1 1 d . . . . .
C12 C 0.4045(10) 0.1832(3) 0.3682(7) 0.0227(15) Uani 1 1 d . . . . .
H12 H 0.429021 0.224005 0.329428 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4670(12) 0.4205(3) 0.8557(7) 0.0268(15) Uani 1 1 d . . . . .
H8 H 0.480434 0.464474 0.832227 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3397(11) 0.1166(3) 0.7093(8) 0.0244(16) Uani 1 1 d . . . . .
C3 C 0.3104(12) 0.4034(4) 0.3429(8) 0.0278(16) Uani 1 1 d . . . . .
H3 H 0.277416 0.408545 0.250289 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4258(10) 0.3761(3) 0.7569(7) 0.0228(15) Uani 1 1 d . . . . .
C13 C 0.4040(10) 0.1288(3) 0.2843(8) 0.0243(15) Uani 1 1 d . . . . .
C14 C 0.3669(12) 0.0690(3) 0.3406(7) 0.0249(15) Uani 1 1 d . . . . .
H14 H 0.361688 0.031617 0.285576 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3962(11) 0.4494(3) 0.5560(8) 0.0277(16) Uani 1 1 d . . . . .
H5 H 0.423209 0.485647 0.610784 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3137(10) 0.3424(3) 0.3979(8) 0.0238(14) Uani 1 1 d . . . . .
H2 H 0.282289 0.306864 0.342246 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3539(11) 0.4573(3) 0.4191(9) 0.0312(17) Uani 1 1 d . . . . .
H4 H 0.354785 0.498653 0.378887 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4646(15) 0.3370(4) 1.0228(8) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.475297 0.322738 1.113885 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4891(13) 0.4012(4) 0.9899(8) 0.031(2) Uani 1 1 d . . . . .
H9 H 0.520436 0.431516 1.058059 0.038 Uiso 1 1 calc R U . . .


_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 N2 2.032(6) . ?
Pt1 O1 2.092(5) . ?
Pt1 N1 1.990(6) . ?
Pt1 C1 1.991(8) . ?
Br1 C13 1.880(8) . ?
N2 C16 1.354(9) . ?
N2 C12 1.327(9) . ?
O2 C17 1.214(8) . ?
O1 C17 1.286(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(10) . ?
C15 C14 1.361(10) . ?
C6 C1 1.432(11) . ?
C6 C7 1.465(10) . ?
C6 C5 1.389(9) . ?
C16 C17 1.515(10) . ?
N1 C11 1.342(10) . ?
N1 C7 1.363(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.375(11) . ?
C1 C2 1.406(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.377(10) . ?
C8 C9 1.394(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(10) . ?
C3 C4 1.388(11) . ?
C13 C14 1.391(10) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.395(13) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.389(11) . ?
C9 H9 0.9500 . ?

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 O1 79.8(2) . . ?
N1 Pt1 N2 171.3(3) . . ?
N1 Pt1 O1 94.1(2) . . ?
N1 Pt1 C1 80.9(3) . . ?
C1 Pt1 N2 105.7(3) . . ?
C1 Pt1 O1 173.1(3) . . ?
C16 N2 Pt1 113.0(4) . . ?
C12 N2 Pt1 127.9(6) . . ?
C12 N2 C16 118.9(7) . . ?
C17 O1 Pt1 115.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(7) . . ?
C1 C6 C7 114.0(6) . . ?
C5 C6 C1 122.6(7) . . ?
C5 C6 C7 123.3(7) . . ?
N2 C16 C15 121.4(6) . . ?
N2 C16 C17 117.2(6) . . ?
C15 C16 C17 121.3(6) . . ?
C11 N1 Pt1 122.4(5) . . ?
C11 N1 C7 120.0(6) . . ?
C7 N1 Pt1 117.4(5) . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C10 122.4(7) . . ?
C10 C11 H11 118.8 . . ?
C6 C1 Pt1 114.2(6) . . ?
C2 C1 Pt1 130.3(6) . . ?
C2 C1 C6 115.4(7) . . ?
N2 C12 H12 119.2 . . ?
N2 C12 C13 121.7(7) . . ?
C13 C12 H12 119.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(7) . . ?
C9 C8 H8 119.9 . . ?
O2 C17 O1 126.8(7) . . ?
O2 C17 C16 119.6(6) . . ?
O1 C17 C16 113.5(6) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(7) . . ?
C4 C3 H3 119.1 . . ?
N1 C7 C6 113.1(6) . . ?
N1 C7 C8 119.9(7) . . ?
C8 C7 C6 127.0(6) . . ?
C12 C13 Br1 119.8(5) . . ?
C14 C13 Br1 120.9(5) . . ?
C14 C13 C12 119.3(7) . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(7) . . ?
C3 C2 H2 119.2 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.4(7) . . ?
C9 C10 H10 120.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 H9 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C16 C15 179.8(6) . . . . ?
Pt1 N2 C16 C17 -4.9(9) . . . . ?
Pt1 N2 C12 C13 177.6(5) . . . . ?
Pt1 O1 C17 O2 -174.4(7) . . . . ?
Pt1 O1 C17 C16 8.9(9) . . . . ?
Pt1 N1 C11 C10 173.8(7) . . . . ?
Pt1 N1 C7 C6 5.6(8) . . . . ?
Pt1 N1 C7 C8 -173.7(6) . . . . ?
Pt1 C1 C2 C3 179.1(6) . . . . ?
Br1 C13 C14 C15 178.5(6) . . . . ?
N2 C16 C17 O2 -179.7(7) . . . . ?
N2 C16 C17 O1 -2.8(11) . . . . ?
N2 C12 C13 Br1 179.8(6) . . . . ?
N2 C12 C13 C14 0.4(11) . . . . ?
C15 C16 C17 O2 -4.4(12) . . . . ?
C15 C16 C17 O1 172.5(7) . . . . ?
C6 C1 C2 C3 2.9(12) . . . . ?
C6 C5 C4 C3 1.6(13) . . . . ?
C16 N2 C12 C13 3.0(12) . . . . ?
C16 C15 C14 C13 0.3(13) . . . . ?
N1 C11 C10 C9 -0.1(14) . . . . ?
C11 N1 C7 C6 -178.3(7) . . . . ?
C11 N1 C7 C8 2.4(11) . . . . ?
C11 C10 C9 C8 1.8(14) . . . . ?
C1 C6 C7 N1 -0.9(9) . . . . ?
C1 C6 C7 C8 178.4(8) . . . . ?
C1 C6 C5 C4 1.1(12) . . . . ?
C12 N2 C16 C15 -4.9(12) . . . . ?
C12 N2 C16 C17 170.4(7) . . . . ?
C12 C13 C14 C15 -2.1(12) . . . . ?
C7 C6 C1 Pt1 -4.1(9) . . . . ?
C7 C6 C1 C2 172.7(7) . . . . ?
C7 C6 C5 C4 -174.5(7) . . . . ?
C7 N1 C11 C10 -2.1(12) . . . . ?
C7 C8 C9 C10 -1.5(13) . . . . ?
C14 C15 C16 N2 3.3(13) . . . . ?
C14 C15 C16 C17 -171.8(8) . . . . ?
C5 C6 C1 Pt1 179.9(6) . . . . ?
C5 C6 C1 C2 -3.3(12) . . . . ?
C5 C6 C7 N1 175.0(7) . . . . ?
C5 C6 C7 C8 -5.7(12) . . . . ?
C2 C3 C4 C5 -2.0(13) . . . . ?
C4 C3 C2 C1 -0.3(12) . . . . ?
C9 C8 C7 C6 -179.8(8) . . . . ?
C9 C8 C7 N1 -0.6(12) . . . . ?

_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 1.707
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# 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_cocrystal12
_database_code_depnum_ccdc_archive 'CCDC 2225410'
loop_
_audit_author_name
_audit_author_address
'Masaki Yoshida'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H9 Br F2 N2 O2 Pt, C17 H11 Br N2 O2 Pt'
_chemical_formula_sum            'C34 H20 Br2 F2 N4 O4 Pt2'
_chemical_formula_weight         1136.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H9F2N2O2PtBrCl
_chemical_oxdiff_usercomment     150K
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.1002(6)
_cell_length_b                   7.8365(2)
_cell_length_c                   20.7171(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2938.56(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5787
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.1840
_cell_measurement_theta_min      4.2740
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.065
_exptl_absorpt_coefficient_mu    21.286
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 9 0 0.0095
9 -9 0 0.0076
0 -1 -5 0.1188
-1 -2 -5 0.1178
-11 3 0 0.0038
0 2 5 0.1650
11 -3 0 0.0057

_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.6659 9.0666 -0.0132 -0.4770 0.8788 -0.0090
8.6893 -9.0336 0.1036 0.4770 -0.8788 -0.0091
0.0948 -0.9093 -5.0788 -0.0950 -0.0984 0.9906
-1.1886 -1.8395 -5.0177 -0.0014 -0.0090 1.0000
-11.4338 2.9401 0.3447 0.0263 0.9996 0.0090
-0.4029 2.2281 5.0172 0.0050 0.1470 -0.9891
11.4338 -2.9401 -0.3447 -0.0263 -0.9996 -0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9769
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         4.268
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50   10.28    --   46.37 152.00  97.00   52
  2  ω     94.00 178.00   0.50   17.57    --  108.56  13.00 109.00  168
  3  ω     87.00 114.00   0.50   17.57    --  108.56-152.00  54.00   54
  4  ω     49.00  83.00   0.50   17.57    --  108.56-152.00  54.00   68
  5  ω     50.00 108.00   0.50   17.57    --  108.56 -99.00 120.00  116
  6  ω     33.00  69.00   0.50   17.57    --  108.56 -19.00  90.00   72
  7  ω     37.00  68.00   0.50   17.57    --  108.56 -37.00 150.00   62
  8  ω    -26.00  58.00   0.50   10.28    --   46.37 -37.00 120.00  168
  9  ω     75.00 101.00   0.50   17.57    --  108.56 -99.00-120.00   52
 10  ω     37.00  69.00   0.50   17.57    --  108.56 -37.00-180.00   64
 11  ω     71.00 111.00   0.50   10.28    --   46.37 125.00-180.00   80
 12  ω    -61.00 -15.00   0.50   10.28    --  -46.37  37.00-180.00   92
 13  ω   -157.00-112.00   0.50   17.57    --  -84.50-118.00 122.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0197267000
_diffrn_orient_matrix_UB_12      -0.0714251000
_diffrn_orient_matrix_UB_13      0.0311303000
_diffrn_orient_matrix_UB_21      -0.0822789000
_diffrn_orient_matrix_UB_22      0.0183094000
_diffrn_orient_matrix_UB_23      0.0145677000
_diffrn_orient_matrix_UB_31      -0.0092089000
_diffrn_orient_matrix_UB_32      -0.0100716000
_diffrn_orient_matrix_UB_33      -0.1934132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.713
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                4380
_reflns_number_total             4618
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.421
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.067
_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)+(0.0869P)²+4.8600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(2)
 0.47(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
C16 \\sim N2 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C17: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
F2 \\sim C5 \\sim C4 \\sim C3 \\sim F1: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
Uanis(C13) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C16, N2, C12, C13, C14, C15, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2, C5, C4, C3, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C20(H20), C2(H2), C8(H8), C25(H25), C14(H14), C21(H21), C26(H26),
 C19(H19), C28(H28), C27(H27), C29(H29), C9(H9), C32(H32), C11(H11), C31(H31),
 C4(H4), C15(H15), C10(H10), C22(H22)
;
_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 0.16533(4) 0.20479(8) 0.27622(3) 0.0202(2) Uani 1 1 d . . . . .
Pt2 Pt 0.42924(4) 0.30551(8) 0.76168(3) 0.0203(2) Uani 1 1 d . . . . .
Br1 Br -0.09032(11) 0.5730(3) 0.38796(10) 0.0314(5) Uani 1 1 d . . . . .
Br2 Br 0.17635(11) -0.0608(3) 0.64892(10) 0.0333(5) Uani 1 1 d . . . . .
O3 O 0.5035(8) 0.3312(18) 0.6839(7) 0.030(3) Uani 1 1 d . . . . .
O2 O 0.2490(8) 0.253(2) 0.4584(7) 0.034(3) Uani 1 1 d . . . . .
O1 O 0.2379(8) 0.1850(19) 0.3538(7) 0.033(3) Uani 1 1 d . . . . .
O4 O 0.5124(9) 0.2844(19) 0.5783(7) 0.036(4) Uani 1 1 d . . . . .
N2 N 0.1042(8) 0.3273(17) 0.3450(7) 0.017(3) Uani 1 1 d . U . . .
N3 N 0.4966(8) 0.4318(17) 0.8208(7) 0.018(3) Uani 1 1 d . . . . .
N1 N 0.2348(9) 0.0787(19) 0.2186(8) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.3705(9) 0.1822(18) 0.6907(8) 0.023(3) Uani 1 1 d . . . . .
C12 C 0.0395(10) 0.406(2) 0.3421(9) 0.022(3) Uani 1 1 d . U . . .
H12 H 0.015649 0.416395 0.301466 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2142(10) 0.247(2) 0.4079(9) 0.021(3) Uani 1 1 d . U . . .
C20 C 0.2689(12) 0.211(2) 0.9178(11) 0.029(5) Uani 1 1 d . . . . .
H20 H 0.223385 0.152952 0.924501 0.035 Uiso 1 1 calc R U . . .
C2 C 0.0379(13) 0.284(3) 0.1797(10) 0.033(5) Uani 1 1 d . . . . .
H2 H 0.009062 0.334741 0.212901 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0054(10) 0.4728(19) 0.3959(9) 0.018(3) Uani 1 1 d . U . . .
C7 C 0.2176(10) 0.057(2) 0.1550(9) 0.027(4) Uani 1 1 d . . . . .
C8 C 0.2637(11) -0.032(2) 0.1147(9) 0.025(4) Uani 1 1 d . . . . .
H8 H 0.251190 -0.045619 0.070412 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5199(11) 0.541(2) 0.9256(9) 0.026(4) Uani 1 1 d . . . . .
H25 H 0.504462 0.556706 0.969055 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0361(10) 0.464(2) 0.4564(9) 0.025(3) Uani 1 1 d . U . . .
H14 H 0.011491 0.505890 0.493750 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3039(12) 0.289(2) 0.9680(10) 0.029(4) Uani 1 1 d . . . . .
H21 H 0.282236 0.288383 1.009781 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5867(11) 0.604(2) 0.9054(9) 0.030(4) Uani 1 1 d . . . . .
H26 H 0.617907 0.662277 0.934973 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4012(9) 0.373(2) 0.8970(9) 0.022(4) Uani 1 1 d . . . . .
C18 C 0.3676(12) 0.287(3) 0.8428(9) 0.028(4) Uani 1 1 d . . . . .
C16 C 0.1380(11) 0.3211(19) 0.4051(9) 0.018(3) Uani 1 1 d . U . . .
C24 C 0.4751(10) 0.454(2) 0.8828(9) 0.024(4) Uani 1 1 d . . . . .
C19 C 0.3011(12) 0.217(2) 0.8557(10) 0.027(4) Uani 1 1 d . . . . .
H19 H 0.274261 0.168247 0.820766 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5606(12) 0.496(2) 0.8017(9) 0.029(4) Uani 1 1 d . . . . .
H28 H 0.574685 0.482397 0.757819 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6082(12) 0.583(3) 0.8430(10) 0.034(5) Uani 1 1 d . . . . .
H27 H 0.654214 0.625748 0.828094 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1138(13) 0.135(2) 0.0791(9) 0.030(4) Uani 1 1 d . U . . .
C33 C 0.4037(12) 0.198(2) 0.6314(9) 0.023(4) Uani 1 1 d . . . . .
C1 C 0.1088(11) 0.214(2) 0.1944(10) 0.026(4) Uani 1 1 d . . . . .
C34 C 0.4787(12) 0.280(2) 0.6302(9) 0.027(4) Uani 1 1 d . . . . .
C29 C 0.3055(11) 0.105(2) 0.6942(9) 0.025(4) Uani 1 1 d . . . . .
H29 H 0.282989 0.090433 0.735285 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2694(11) 0.045(2) 0.6401(8) 0.023(4) Uani 1 1 d . . . . .
C9 C 0.3278(12) -0.102(2) 0.1381(11) 0.034(5) Uani 1 1 d . . . . .
H9 H 0.359678 -0.164958 0.110508 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3685(12) 0.138(3) 0.5766(9) 0.027(4) Uani 1 1 d . . . . .
H32 H 0.392551 0.149925 0.536140 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1459(10) 0.136(2) 0.1407(8) 0.020(3) Uani 1 1 d . . . . .
C11 C 0.2961(10) 0.007(2) 0.2420(10) 0.030(4) Uani 1 1 d . . . . .
H11 H 0.306059 0.015186 0.286928 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3027(11) 0.063(2) 0.5784(9) 0.026(4) Uani 1 1 d . . . . .
H31 H 0.278915 0.024393 0.540220 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0467(13) 0.210(2) 0.0666(10) 0.028(4) Uani 1 1 d . U . . .
H4 H 0.026075 0.212527 0.024464 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1048(10) 0.391(3) 0.4591(9) 0.027(4) Uani 1 1 d . U . . .
H15 H 0.130329 0.388003 0.499162 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3456(13) -0.080(3) 0.2033(11) 0.035(5) Uani 1 1 d . . . . .
H10 H 0.390522 -0.123166 0.220470 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3723(11) 0.371(2) 0.9580(9) 0.025(4) Uani 1 1 d . . . . .
H22 H 0.397635 0.423869 0.992803 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0117(13) 0.279(2) 0.1178(10) 0.031(4) Uani 1 1 d . U . . .
F2 F 0.1531(11) 0.067(3) 0.0310(8) 0.081(5) Uani 1 1 d . U . . .
F1 F -0.0546(11) 0.349(3) 0.1092(10) 0.082(5) Uani 1 1 d . U . . .


_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 O1 2.082(13) . ?
Pt1 N2 2.043(15) . ?
Pt1 N1 1.995(15) . ?
Pt1 C1 1.98(2) . ?
Pt2 O3 2.108(15) . ?
Pt2 N3 1.991(13) . ?
Pt2 N4 2.056(16) . ?
Pt2 C18 2.02(2) . ?
Br1 C13 1.910(17) . ?
Br2 C30 1.89(2) . ?
O3 C34 1.27(3) . ?
O2 C17 1.22(2) . ?
O1 C17 1.30(2) . ?
O4 C34 1.24(3) . ?
N2 C12 1.33(2) . ?
N2 C16 1.39(2) . ?
N3 C24 1.35(2) . ?
N3 C28 1.32(3) . ?
N1 C7 1.37(2) . ?
N1 C11 1.34(2) . ?
N4 C33 1.37(3) . ?
N4 C29 1.33(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C17 C16 1.50(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(3) . ?
C20 C19 1.41(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.43(3) . ?
C2 C3 1.37(3) . ?
C13 C14 1.37(3) . ?
C7 C8 1.37(3) . ?
C7 C6 1.47(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.37(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(3) . ?
C25 C24 1.38(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.41(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.36(3) . ?
C23 C18 1.44(3) . ?
C23 C24 1.51(3) . ?
C23 C22 1.37(3) . ?
C18 C19 1.35(3) . ?
C16 C15 1.38(3) . ?
C19 H19 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.39(3) . ?
C27 H27 0.9500 . ?
C5 C6 1.40(3) . ?
C5 C4 1.37(3) . ?
C5 F2 1.33(3) . ?
C33 C34 1.50(3) . ?
C33 C32 1.38(3) . ?
C1 C6 1.43(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.38(3) . ?
C30 C31 1.42(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.33(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.38(3) . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.35(3) . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C3 F1 1.33(3) . ?

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 O1 80.7(6) . . ?
N1 Pt1 O1 91.6(6) . . ?
N1 Pt1 N2 172.2(6) . . ?
C1 Pt1 O1 171.6(7) . . ?
C1 Pt1 N2 107.5(7) . . ?
C1 Pt1 N1 80.3(7) . . ?
N3 Pt2 O3 91.8(6) . . ?
N3 Pt2 N4 171.9(7) . . ?
N3 Pt2 C18 82.1(7) . . ?
N4 Pt2 O3 80.1(6) . . ?
C18 Pt2 O3 173.6(7) . . ?
C18 Pt2 N4 106.0(7) . . ?
C34 O3 Pt2 114.5(14) . . ?
C17 O1 Pt1 115.5(12) . . ?
C12 N2 Pt1 131.7(12) . . ?
C12 N2 C16 116.5(15) . . ?
C16 N2 Pt1 111.8(11) . . ?
C24 N3 Pt2 118.2(12) . . ?
C28 N3 Pt2 122.8(12) . . ?
C28 N3 C24 119.1(15) . . ?
C7 N1 Pt1 119.8(13) . . ?
C11 N1 Pt1 121.1(13) . . ?
C11 N1 C7 119.0(16) . . ?
C33 N4 Pt2 111.8(13) . . ?
C29 N4 Pt2 129.4(14) . . ?
C29 N4 C33 118.6(16) . . ?
N2 C12 H12 118.8 . . ?
N2 C12 C13 122.4(16) . . ?
C13 C12 H12 118.8 . . ?
O2 C17 O1 125.8(17) . . ?
O2 C17 C16 119.5(16) . . ?
O1 C17 C16 114.7(15) . . ?
C21 C20 H20 120.4 . . ?
C21 C20 C19 119.2(19) . . ?
C19 C20 H20 120.4 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120(2) . . ?
C12 C13 Br1 119.5(14) . . ?
C14 C13 Br1 117.8(13) . . ?
C14 C13 C12 122.7(17) . . ?
N1 C7 C8 120.9(19) . . ?
N1 C7 C6 110.0(15) . . ?
C8 C7 C6 129.1(18) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(19) . . ?
C9 C8 H8 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 119.9(18) . . ?
C24 C25 H25 120.0 . . ?
C13 C14 H14 122.5 . . ?
C15 C14 C13 115.1(16) . . ?
C15 C14 H14 122.5 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(18) . . ?
C22 C21 H21 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(18) . . ?
C27 C26 H26 120.1 . . ?
C18 C23 C24 114.7(16) . . ?
C22 C23 C18 123.5(18) . . ?
C22 C23 C24 121.6(17) . . ?
C23 C18 Pt2 112.4(15) . . ?
C19 C18 Pt2 133.2(15) . . ?
C19 C18 C23 114.4(17) . . ?
N2 C16 C17 117.0(15) . . ?
C15 C16 N2 121.4(17) . . ?
C15 C16 C17 121.5(16) . . ?
N3 C24 C25 120.3(17) . . ?
N3 C24 C23 112.6(15) . . ?
C25 C24 C23 127.0(18) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 C20 124.1(19) . . ?
C18 C19 H19 118.0 . . ?
N3 C28 H28 118.5 . . ?
N3 C28 C27 123.0(19) . . ?
C27 C28 H28 118.5 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C4 C5 C6 122.3(19) . . ?
F2 C5 C6 118(2) . . ?
F2 C5 C4 120.0(19) . . ?
N4 C33 C34 116.7(16) . . ?
N4 C33 C32 120.2(19) . . ?
C32 C33 C34 123.1(18) . . ?
C2 C1 Pt1 131.2(15) . . ?
C2 C1 C6 114.8(18) . . ?
C6 C1 Pt1 114.0(14) . . ?
O3 C34 C33 116.2(17) . . ?
O4 C34 O3 125(2) . . ?
O4 C34 C33 118.3(18) . . ?
N4 C29 H29 118.9 . . ?
N4 C29 C30 122.1(18) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 Br2 119.6(15) . . ?
C29 C30 C31 119.8(19) . . ?
C31 C30 Br2 120.7(14) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(18) . . ?
C10 C9 H9 120.4 . . ?
C33 C32 H32 118.7 . . ?
C31 C32 C33 122.7(18) . . ?
C31 C32 H32 118.7 . . ?
C5 C6 C7 123.1(18) . . ?
C5 C6 C1 121.0(19) . . ?
C1 C6 C7 115.9(15) . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C10 122.4(19) . . ?
C10 C11 H11 118.8 . . ?
C30 C31 H31 121.6 . . ?
C32 C31 C30 116.7(17) . . ?
C32 C31 H31 121.6 . . ?
C5 C4 H4 122.0 . . ?
C3 C4 C5 116.0(19) . . ?
C3 C4 H4 122.0 . . ?
C14 C15 C16 121.8(17) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.9 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.5(17) . . ?
C23 C22 H22 120.7 . . ?
C4 C3 C2 126(2) . . ?
F1 C3 C2 115(2) . . ?
F1 C3 C4 119(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C17 O2 -177.5(16) . . . . ?
Pt1 O1 C17 C16 1(2) . . . . ?
Pt1 N2 C12 C13 176.1(12) . . . . ?
Pt1 N2 C16 C17 6.7(18) . . . . ?
Pt1 N2 C16 C15 -177.7(14) . . . . ?
Pt1 N1 C7 C8 -178.7(13) . . . . ?
Pt1 N1 C7 C6 0(2) . . . . ?
Pt1 N1 C11 C10 -179.3(16) . . . . ?
Pt1 C1 C6 C7 3(2) . . . . ?
Pt1 C1 C6 C5 -178.8(13) . . . . ?
Pt2 O3 C34 O4 179.3(16) . . . . ?
Pt2 O3 C34 C33 -5(2) . . . . ?
Pt2 N3 C24 C25 180.0(12) . . . . ?
Pt2 N3 C24 C23 1.1(19) . . . . ?
Pt2 N3 C28 C27 -179.3(15) . . . . ?
Pt2 N4 C33 C34 7(2) . . . . ?
Pt2 N4 C33 C32 -173.7(14) . . . . ?
Pt2 N4 C29 C30 172.3(13) . . . . ?
Pt2 C18 C19 C20 176.7(15) . . . . ?
Br1 C13 C14 C15 180.0(13) . . . . ?
Br2 C30 C31 C32 -179.3(14) . . . . ?
O2 C17 C16 N2 173.3(16) . . . . ?
O2 C17 C16 C15 -2(3) . . . . ?
O1 C17 C16 N2 -5(2) . . . . ?
O1 C17 C16 C15 179.4(17) . . . . ?
N2 C12 C13 Br1 -176.6(13) . . . . ?
N2 C12 C13 C14 0(3) . . . . ?
N2 C16 C15 C14 2(3) . . . . ?
N3 C28 C27 C26 -1(3) . . . . ?
N1 C7 C8 C9 0(3) . . . . ?
N1 C7 C6 C5 179.9(16) . . . . ?
N1 C7 C6 C1 -2(2) . . . . ?
N1 C11 C10 C9 -4(3) . . . . ?
N4 C33 C34 O3 -2(3) . . . . ?
N4 C33 C34 O4 174.7(17) . . . . ?
N4 C33 C32 C31 0(3) . . . . ?
N4 C29 C30 Br2 -179.1(13) . . . . ?
N4 C29 C30 C31 1(3) . . . . ?
C12 N2 C16 C17 -174.5(15) . . . . ?
C12 N2 C16 C15 1(2) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C17 C16 C15 C14 177.7(17) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C2 C1 C6 C7 -177.8(17) . . . . ?
C2 C1 C6 C5 1(3) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C7 N1 C11 C10 4(3) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C8 C7 C6 C5 -2(3) . . . . ?
C8 C7 C6 C1 176.7(18) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C21 C20 C19 C18 4(3) . . . . ?
C26 C25 C24 N3 0(3) . . . . ?
C26 C25 C24 C23 178.3(18) . . . . ?
C23 C18 C19 C20 -6(3) . . . . ?
C18 C23 C24 N3 0(2) . . . . ?
C18 C23 C24 C25 -178.7(17) . . . . ?
C18 C23 C22 C21 -3(3) . . . . ?
C16 N2 C12 C13 -2(2) . . . . ?
C24 N3 C28 C27 2(3) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C24 C23 C18 Pt2 -1(2) . . . . ?
C24 C23 C18 C19 -179.1(17) . . . . ?
C24 C23 C22 C21 -178.4(17) . . . . ?
C19 C20 C21 C22 -2(3) . . . . ?
C28 N3 C24 C25 -1(2) . . . . ?
C28 N3 C24 C23 -179.7(15) . . . . ?
C5 C4 C3 C2 1(3) . . . . ?
C5 C4 C3 F1 -178(2) . . . . ?
C33 N4 C29 C30 -2(3) . . . . ?
C33 C32 C31 C30 -1(3) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C1 C2 C3 F1 -180(2) . . . . ?
C34 C33 C32 C31 179.1(18) . . . . ?
C29 N4 C33 C34 -177.6(16) . . . . ?
C29 N4 C33 C32 2(3) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C32 C33 C34 O3 179.1(18) . . . . ?
C32 C33 C34 O4 -5(3) . . . . ?
C6 C7 C8 C9 -177.7(18) . . . . ?
C6 C5 C4 C3 -3(3) . . . . ?
C11 N1 C7 C8 -2(3) . . . . ?
C11 N1 C7 C6 176.1(16) . . . . ?
C4 C5 C6 C7 180.0(18) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C22 C23 C18 Pt2 -176.4(14) . . . . ?
C22 C23 C18 C19 6(3) . . . . ?
C22 C23 C24 N3 175.5(16) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C3 C2 C1 Pt1 177.6(15) . . . . ?
C3 C2 C1 C6 -2(3) . . . . ?
F2 C5 C6 C7 -4(3) . . . . ?
F2 C5 C6 C1 177.4(18) . . . . ?
F2 C5 C4 C3 -178.3(19) . . . . ?


_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 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.740
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)

# start Validation Reply Form
_vrf_PLAT342_cocrystal12         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02969 Ang.  
RESPONSE: It would be due to the twinning of the crystals. Therefore, 
the structure has been refined with the appropriate twin law.
;
_vrf_PLAT410_cocrystal12         
;
PROBLEM: Short Intra H...H Contact  H19      ..H29      .       1.88 Ang.  
RESPONSE: It is because both the phenyl ring and the pyridyl ring are 
located on the coordination plane of platinum atom.
;
# end Validation Reply Form
