# 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_9897_ksa430
_database_code_depnum_ccdc_archive 'CCDC 2232158'
loop_
_audit_author_name
_audit_author_address
'Maria V. Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_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         'C22 H21 Cl2 N3 O Pt'
_chemical_formula_sum            'C22 H21 Cl2 N3 O Pt'
_chemical_formula_weight         609.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt Cl2 C25'
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'
O O 0.0106 0.0060 '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                   9.5239(2)
_cell_length_b                   9.9437(2)
_cell_length_c                   12.3820(4)
_cell_angle_alpha                108.371(2)
_cell_angle_beta                 90.650(2)
_cell_angle_gamma                111.780(2)
_cell_volume                     1022.40(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.0520
_cell_measurement_theta_min      3.3660
_shelx_estimated_absorpt_T_max   0.268
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    7.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52465
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.573
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   49.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   21.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468  -99.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00    3.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468  -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -17.00   10.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468  -99.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   11.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468   77.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   94.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3406  178.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega    2.00   91.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3406   57.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  -51.00   66.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3406  -19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  9 omega  -70.00  -28.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468  111.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega  -62.00   -7.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468  -57.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   95.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3406   19.0000  -60.0000 115

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   64.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3406  -99.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega   10.00   91.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       22.3406   57.0000  150.0000 81
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0179943000
_diffrn_orient_matrix_UB_12      -0.0163091000
_diffrn_orient_matrix_UB_13      -0.0568832000
_diffrn_orient_matrix_UB_21      0.0658426000
_diffrn_orient_matrix_UB_22      -0.0087107000
_diffrn_orient_matrix_UB_23      0.0185567000
_diffrn_orient_matrix_UB_31      -0.0437304000
_diffrn_orient_matrix_UB_32      -0.0796889000
_diffrn_orient_matrix_UB_33      -0.0119293000
_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                5093
_reflns_number_total             5598
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.030
_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)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H2-N2
 0.83 with sigma of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B), C19(H19A,H19B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C10(H10), C9(H9), C5(H5), C2(H2A), C3(H3), C00N(H00N),
 C4(H4), C17(H17), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_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 0.86048(2) 0.23872(2) 0.71932(2) 0.01099(4) Uani 1 1 d . . . . .
Cl1 Cl 1.02349(9) 0.19097(8) 0.83943(7) 0.01638(15) Uani 1 1 d . . . . .
Cl2 Cl 0.29024(11) 0.11611(10) 1.09074(9) 0.0346(2) Uani 1 1 d . . . . .
N1 N 0.8123(3) 0.0326(3) 0.5855(2) 0.0121(5) Uani 1 1 d . . . . .
N2 N 0.8352(3) 0.4811(3) 0.9241(2) 0.0156(5) Uani 1 1 d D . . . .
O1 O 1.1248(3) 0.7984(2) 0.7119(2) 0.0239(5) Uani 1 1 d . . . . .
N3 N 1.0186(3) 0.5690(3) 0.8182(2) 0.0161(5) Uani 1 1 d . . . . .
C1 C 0.7274(3) 0.2629(3) 0.6097(3) 0.0137(6) Uani 1 1 d . . . . .
C12 C 0.9081(3) 0.4480(3) 0.8321(3) 0.0132(6) Uani 1 1 d . . . . .
C7 C 0.7307(3) 0.0173(3) 0.4887(3) 0.0133(6) Uani 1 1 d . . . . .
C6 C 0.6778(3) 0.1427(3) 0.5019(3) 0.0137(6) Uani 1 1 d . . . . .
C8 C 0.7043(3) -0.1084(3) 0.3880(3) 0.0167(6) Uani 1 1 d . . . . .
H8 H 0.650390 -0.117655 0.321070 0.020 Uiso 1 1 calc R . . . .
C11 C 0.8646(3) -0.0760(3) 0.5849(3) 0.0156(6) Uani 1 1 d . . . . .
H11 H 0.920144 -0.064440 0.651849 0.019 Uiso 1 1 calc R . . . .
C10 C 0.8392(4) -0.2030(3) 0.4894(3) 0.0189(7) Uani 1 1 d . . . . .
H10 H 0.874969 -0.277290 0.491933 0.023 Uiso 1 1 calc R . . . .
C9 C 0.7594(4) -0.2187(4) 0.3892(3) 0.0202(7) Uani 1 1 d . . . . .
H9 H 0.742856 -0.302946 0.322923 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7034(3) 0.3862(3) 0.9578(3) 0.0159(6) Uani 1 1 d . . . . .
C5 C 0.5851(3) 0.1437(4) 0.4141(3) 0.0182(7) Uani 1 1 d . . . . .
H5 H 0.552526 0.062316 0.344317 0.022 Uiso 1 1 calc R . . . .
C2 C 0.6794(3) 0.3829(3) 0.6237(3) 0.0190(7) Uani 1 1 d . . . . .
H2A H 0.708421 0.463415 0.693922 0.023 Uiso 1 1 calc R . . . .
C18 C 1.1068(4) 0.5529(3) 0.7220(3) 0.0192(7) Uani 1 1 d . . . . .
H18A H 1.075418 0.444703 0.676393 0.023 Uiso 1 1 calc R . . . .
H18B H 1.214676 0.594067 0.751454 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5905(4) 0.3863(4) 0.5370(3) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.562809 0.469716 0.549119 0.030 Uiso 1 1 calc R . . . .
C21 C 1.0615(5) 0.7342(3) 0.8840(3) 0.0273(8) Uani 1 1 d . . . . .
H21A H 1.167339 0.780351 0.919752 0.033 Uiso 1 1 calc R . . . .
H21B H 0.998209 0.745587 0.944256 0.033 Uiso 1 1 calc R . . . .
C19 C 1.0813(4) 0.6385(3) 0.6479(3) 0.0233(7) Uani 1 1 d . . . . .
H19A H 1.140351 0.627513 0.584711 0.028 Uiso 1 1 calc R . . . .
H19B H 0.974173 0.593455 0.615496 0.028 Uiso 1 1 calc R . . . .
C00N C 0.6519(4) 0.4579(4) 1.0539(3) 0.0295(9) Uani 1 1 d . . . . .
H00N H 0.703771 0.563244 1.092478 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5417(4) 0.2673(4) 0.4318(3) 0.0233(7) Uani 1 1 d . . . . .
H4 H 0.480802 0.269842 0.373882 0.028 Uiso 1 1 calc R . . . .
C16 C 0.4478(4) 0.2211(4) 1.0382(3) 0.0230(7) Uani 1 1 d . . . . .
C20 C 1.0404(4) 0.8153(4) 0.8042(3) 0.0268(8) Uani 1 1 d . . . . .
H20A H 0.932816 0.774176 0.773864 0.032 Uiso 1 1 calc R . . . .
H20B H 1.071558 0.924246 0.847646 0.032 Uiso 1 1 calc R . . . .
C17 C 0.5240(4) 0.3758(4) 1.0942(3) 0.0297(9) Uani 1 1 d . . . . .
H17 H 0.490575 0.425961 1.158932 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6231(4) 0.2298(4) 0.9009(4) 0.0362(11) Uani 1 1 d . . . . .
H14 H 0.655047 0.179403 0.835343 0.043 Uiso 1 1 calc R . . . .
C15 C 0.4947(5) 0.1473(4) 0.9410(4) 0.0415(12) Uani 1 1 d . . . . .
H15 H 0.440800 0.042316 0.901948 0.050 Uiso 1 1 calc R . . . .
H2 H 0.867(3) 0.5681(14) 0.9742(17) 0.000(7) Uiso 1 1 d D . . A 1


_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 2.4056(8) . ?
Pt1 N1 2.073(2) . ?
Pt1 C1 1.974(3) . ?
Pt1 C12 1.985(3) . ?
Cl2 C16 1.747(3) . ?
N1 C7 1.356(4) . ?
N1 C11 1.345(4) . ?
N2 C12 1.356(4) . ?
N2 C13 1.422(4) . ?
O1 C19 1.428(4) . ?
O1 C20 1.407(4) . ?
N3 C12 1.334(4) . ?
N3 C18 1.467(4) . ?
N3 C21 1.477(4) . ?
C1 C6 1.412(4) . ?
C1 C2 1.393(4) . ?
C7 C6 1.475(4) . ?
C7 C8 1.399(4) . ?
C6 C5 1.397(4) . ?
C8 C9 1.385(4) . ?
C11 C10 1.370(4) . ?
C10 C9 1.381(5) . ?
C13 C00N 1.380(4) . ?
C13 C14 1.383(4) . ?
C5 C4 1.392(4) . ?
C2 C3 1.377(5) . ?
C18 C19 1.505(5) . ?
C3 C4 1.385(5) . ?
C21 C20 1.512(5) . ?
C00N C17 1.390(5) . ?
C16 C17 1.364(5) . ?
C16 C15 1.373(5) . ?
C14 C15 1.394(5) . ?

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
N1 Pt1 Cl1 94.07(7) . . ?
C1 Pt1 Cl1 175.06(9) . . ?
C1 Pt1 N1 81.10(11) . . ?
C1 Pt1 C12 93.23(12) . . ?
C12 Pt1 Cl1 91.50(9) . . ?
C12 Pt1 N1 172.72(11) . . ?
C7 N1 Pt1 114.45(19) . . ?
C11 N1 Pt1 125.8(2) . . ?
C11 N1 C7 119.5(3) . . ?
C12 N2 C13 130.8(3) . . ?
C20 O1 C19 109.7(2) . . ?
C12 N3 C18 122.2(2) . . ?
C12 N3 C21 128.0(3) . . ?
C18 N3 C21 109.4(2) . . ?
C6 C1 Pt1 114.8(2) . . ?
C2 C1 Pt1 128.9(3) . . ?
C2 C1 C6 116.4(3) . . ?
N2 C12 Pt1 125.3(2) . . ?
N3 C12 Pt1 119.2(2) . . ?
N3 C12 N2 115.5(3) . . ?
N1 C7 C6 113.9(3) . . ?
N1 C7 C8 120.4(3) . . ?
C8 C7 C6 125.7(3) . . ?
C1 C6 C7 115.4(3) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C7 122.7(3) . . ?
C9 C8 C7 119.1(3) . . ?
N1 C11 C10 122.5(3) . . ?
C11 C10 C9 118.9(3) . . ?
C10 C9 C8 119.6(3) . . ?
C00N C13 N2 116.6(3) . . ?
C00N C13 C14 118.3(3) . . ?
C14 C13 N2 125.1(3) . . ?
C4 C5 C6 119.6(3) . . ?
C3 C2 C1 122.2(3) . . ?
N3 C18 C19 109.9(2) . . ?
C2 C3 C4 121.0(3) . . ?
N3 C21 C20 109.6(3) . . ?
O1 C19 C18 111.6(3) . . ?
C13 C00N C17 121.3(3) . . ?
C3 C4 C5 119.1(3) . . ?
C17 C16 Cl2 119.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C15 C16 Cl2 119.8(3) . . ?
O1 C20 C21 112.7(3) . . ?
C16 C17 C00N 119.6(3) . . ?
C13 C14 C15 120.5(3) . . ?
C16 C15 C14 119.9(3) . . ?

_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_10340_st453
_database_code_depnum_ccdc_archive 'CCDC 2232159'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 Br Cl N3 O Pt, 1[CH2Cl2]'
_chemical_formula_sum            'C23 H23 Br Cl3 N3 O Pt'
_chemical_formula_weight         738.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 N3 O Cl Pt Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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/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                   14.5762(5)
_cell_length_b                   11.5198(3)
_cell_length_c                   14.8132(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.883(4)
_cell_angle_gamma                90
_cell_volume                     2392.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3980
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    7.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52382
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12073
_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         27.498
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      100(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    9.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468  -99.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  -36.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2468 -178.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   94.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1843  178.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   91.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1843   57.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   64.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1843  -99.0000  120.0000 74
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0317123000
_diffrn_orient_matrix_UB_12      -0.0348027000
_diffrn_orient_matrix_UB_13      0.0341137000
_diffrn_orient_matrix_UB_21      0.0336176000
_diffrn_orient_matrix_UB_22      0.0460423000
_diffrn_orient_matrix_UB_23      0.0097011000
_diffrn_orient_matrix_UB_31      -0.0206572000
_diffrn_orient_matrix_UB_32      0.0214058000
_diffrn_orient_matrix_UB_33      0.0348957000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\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                4727
_reflns_number_total             5498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      0.990
_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)+(0.0132P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C19(H19A,H19B), C21(H21A,H21B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C18(H18), C15(H15), C11(H11), C14(H14), C2(H2A), C3(H3), C17(H17),
 C4(H4), C8(H8), C5(H5), C10(H10), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.59240(2) 0.38484(2) 0.31659(2) 0.00983(5) Uani 1 1 d . . . . .
Br1 Br 0.35673(3) 0.91647(4) 0.15509(3) 0.01748(10) Uani 1 1 d . . . . .
Cl1 Cl 0.67220(7) 0.50117(9) 0.44937(6) 0.0157(2) Uani 1 1 d . . . . .
N1 N 0.7102(2) 0.3785(3) 0.2630(2) 0.0134(7) Uani 1 1 d . . . . .
N2 N 0.4186(2) 0.4591(3) 0.3679(2) 0.0131(7) Uani 1 1 d . . . . .
H2 H 0.380055 0.449155 0.403795 0.016 Uiso 1 1 calc R U . . .
N3 N 0.4619(2) 0.2716(3) 0.4056(2) 0.0120(7) Uani 1 1 d . . . . .
O1 O 0.4022(2) 0.0375(2) 0.4134(2) 0.0232(7) Uani 1 1 d . . . . .
C12 C 0.4796(3) 0.3715(3) 0.3663(2) 0.0095(8) Uani 1 1 d . . . . .
C13 C 0.4100(3) 0.5650(4) 0.3182(3) 0.0119(8) Uani 1 1 d . . . . .
C1 C 0.5375(3) 0.2867(3) 0.2038(3) 0.0130(9) Uani 1 1 d . . . . .
C18 C 0.3777(3) 0.6610(4) 0.3570(3) 0.0152(9) Uani 1 1 d . . . . .
H18 H 0.366028 0.654739 0.416850 0.018 Uiso 1 1 calc R U . . .
C15 C 0.4114(3) 0.6786(4) 0.1819(3) 0.0144(9) Uani 1 1 d . . . . .
H15 H 0.422878 0.685297 0.121978 0.017 Uiso 1 1 calc R U . . .
C16 C 0.3800(3) 0.7740(3) 0.2226(3) 0.0131(9) Uani 1 1 d . . . . .
C7 C 0.7008(3) 0.3036(4) 0.1900(3) 0.0158(9) Uani 1 1 d . . . . .
C6 C 0.6042(3) 0.2551(4) 0.1544(3) 0.0142(9) Uani 1 1 d . . . . .
C11 C 0.7936(3) 0.4336(4) 0.2979(3) 0.0213(10) Uani 1 1 d . . . . .
H11 H 0.798397 0.488504 0.346863 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4259(3) 0.5738(4) 0.2295(3) 0.0136(9) Uani 1 1 d . . . . .
H14 H 0.446551 0.507880 0.201844 0.016 Uiso 1 1 calc R U . . .
C2 C 0.4432(3) 0.2494(4) 0.1675(3) 0.0158(9) Uani 1 1 d . . . . .
H2A H 0.396563 0.270134 0.198647 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4168(3) 0.1821(4) 0.0863(3) 0.0179(9) Uani 1 1 d . . . . .
H3 H 0.352362 0.158005 0.062308 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3622(3) 0.7665(4) 0.3091(3) 0.0143(9) Uani 1 1 d . . . . .
H17 H 0.339814 0.832101 0.335650 0.017 Uiso 1 1 calc R U . . .
C4 C 0.4838(3) 0.1501(4) 0.0402(3) 0.0198(10) Uani 1 1 d . . . . .
H4 H 0.465402 0.102933 -0.014414 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7785(3) 0.2786(4) 0.1561(3) 0.0249(11) Uani 1 1 d . . . . .
H8 H 0.772629 0.223940 0.106804 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3749(3) 0.2441(4) 0.4331(3) 0.0174(9) Uani 1 1 d . . . . .
H22A H 0.327173 0.306508 0.411770 0.021 Uiso 1 1 calc R U . . .
H22B H 0.389833 0.238605 0.502335 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5771(3) 0.1866(4) 0.0735(3) 0.0187(9) Uani 1 1 d . . . . .
H5 H 0.622912 0.165181 0.041559 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5301(3) 0.1746(3) 0.4256(3) 0.0148(9) Uani 1 1 d . . . . .
H19A H 0.554699 0.164209 0.494306 0.018 Uiso 1 1 calc R U . . .
H19B H 0.584814 0.192782 0.400461 0.018 Uiso 1 1 calc R U . . .
C21 C 0.3350(3) 0.1300(4) 0.3892(3) 0.0266(11) Uani 1 1 d . . . . .
H21A H 0.277859 0.110063 0.409770 0.032 Uiso 1 1 calc R U . . .
H21B H 0.314895 0.138881 0.320067 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8722(3) 0.4141(4) 0.2659(3) 0.0267(11) Uani 1 1 d . . . . .
H10 H 0.930263 0.454363 0.291904 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8641(3) 0.3338(5) 0.1945(3) 0.0308(12) Uani 1 1 d . . . . .
H9 H 0.917728 0.316704 0.172057 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4836(3) 0.0642(4) 0.3820(3) 0.0222(10) Uani 1 1 d . . . . .
H20A H 0.464242 0.072313 0.312839 0.027 Uiso 1 1 calc R U . . .
H20B H 0.530041 -0.000332 0.398564 0.027 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 Cl1 2.4010(9) . ?
Pt1 N1 2.082(3) . ?
Pt1 C12 1.982(4) . ?
Pt1 C1 1.994(4) . ?
Br1 C16 1.904(4) . ?
N1 C7 1.361(5) . ?
N1 C11 1.343(5) . ?
N2 H2 0.8800 . ?
N2 C12 1.350(5) . ?
N2 C13 1.414(5) . ?
N3 C12 1.346(5) . ?
N3 C22 1.469(5) . ?
N3 C19 1.471(5) . ?
O1 C21 1.425(5) . ?
O1 C20 1.422(5) . ?
C13 C18 1.387(5) . ?
C13 C14 1.399(5) . ?
C1 C6 1.415(5) . ?
C1 C2 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C15 C14 1.385(6) . ?
C16 C17 1.378(5) . ?
C7 C6 1.472(5) . ?
C7 C8 1.389(5) . ?
C6 C5 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(5) . ?
C14 H14 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.511(6) . ?
C5 H5 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.386(6) . ?
C9 H9 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
N1 Pt1 Cl1 93.83(9) . . ?
C12 Pt1 Cl1 90.25(10) . . ?
C12 Pt1 N1 173.52(14) . . ?
C12 Pt1 C1 94.78(15) . . ?
C1 Pt1 Cl1 174.83(12) . . ?
C1 Pt1 N1 81.06(14) . . ?
C7 N1 Pt1 114.2(3) . . ?
C11 N1 Pt1 126.2(3) . . ?
C11 N1 C7 119.4(3) . . ?
C12 N2 H2 116.5 . . ?
C12 N2 C13 126.9(3) . . ?
C13 N2 H2 116.5 . . ?
C12 N3 C22 125.9(3) . . ?
C12 N3 C19 122.5(3) . . ?
C22 N3 C19 111.6(3) . . ?
C20 O1 C21 109.4(3) . . ?
N2 C12 Pt1 124.5(3) . . ?
N3 C12 Pt1 120.2(3) . . ?
N3 C12 N2 115.2(3) . . ?
C18 C13 N2 117.6(3) . . ?
C18 C13 C14 119.6(4) . . ?
C14 C13 N2 122.6(4) . . ?
C6 C1 Pt1 113.8(3) . . ?
C2 C1 Pt1 128.5(3) . . ?
C2 C1 C6 117.6(3) . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C15 C16 Br1 119.1(3) . . ?
C17 C16 Br1 119.4(3) . . ?
C17 C16 C15 121.5(4) . . ?
N1 C7 C6 113.9(3) . . ?
N1 C7 C8 120.2(4) . . ?
C8 C7 C6 125.9(4) . . ?
C1 C6 C7 116.2(3) . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C7 122.6(4) . . ?
N1 C11 H11 118.6 . . ?
N1 C11 C10 122.8(4) . . ?
C10 C11 H11 118.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C18 C17 H17 120.6 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
N3 C22 H22A 109.9 . . ?
N3 C22 H22B 109.9 . . ?
N3 C22 C21 109.1(3) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 C20 110.9(3) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
O1 C21 C22 112.7(3) . . ?
O1 C21 H21A 109.1 . . ?
O1 C21 H21B 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C11 C10 H10 121.0 . . ?
C11 C10 C9 118.0(4) . . ?
C9 C10 H10 121.0 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O1 C20 C19 111.2(3) . . ?
O1 C20 H20A 109.4 . . ?
O1 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?

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 N1 C7 C6 8.6(4) . . . . ?
Pt1 N1 C7 C8 -171.0(3) . . . . ?
Pt1 N1 C11 C10 171.6(3) . . . . ?
Pt1 C1 C6 C7 -3.1(5) . . . . ?
Pt1 C1 C6 C5 -179.9(3) . . . . ?
Pt1 C1 C2 C3 178.9(3) . . . . ?
Br1 C16 C17 C18 178.7(3) . . . . ?
N1 C7 C6 C1 -3.8(5) . . . . ?
N1 C7 C6 C5 172.9(4) . . . . ?
N1 C7 C8 C9 -2.6(7) . . . . ?
N1 C11 C10 C9 0.0(7) . . . . ?
N2 C13 C18 C17 -176.2(3) . . . . ?
N2 C13 C14 C15 176.5(3) . . . . ?
N3 C22 C21 O1 56.5(5) . . . . ?
N3 C19 C20 O1 -56.7(4) . . . . ?
C12 N2 C13 C18 -152.0(4) . . . . ?
C12 N2 C13 C14 32.9(6) . . . . ?
C12 N3 C22 C21 127.1(4) . . . . ?
C12 N3 C19 C20 -126.1(4) . . . . ?
C13 N2 C12 Pt1 14.9(5) . . . . ?
C13 N2 C12 N3 -168.1(3) . . . . ?
C13 C18 C17 C16 -0.3(6) . . . . ?
C1 C6 C5 C4 0.9(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C18 C13 C14 C15 1.5(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C15 C14 C13 -0.8(6) . . . . ?
C7 N1 C11 C10 -3.0(6) . . . . ?
C7 C6 C5 C4 -175.7(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C6 C7 C8 C9 177.9(4) . . . . ?
C11 N1 C7 C6 -176.1(4) . . . . ?
C11 N1 C7 C8 4.3(6) . . . . ?
C11 C10 C9 C8 1.8(7) . . . . ?
C14 C13 C18 C17 -0.9(6) . . . . ?
C14 C15 C16 Br1 -178.2(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C2 C1 C6 C7 175.2(4) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C8 C7 C6 C1 175.8(4) . . . . ?
C8 C7 C6 C5 -7.5(7) . . . . ?
C22 N3 C12 Pt1 -171.0(3) . . . . ?
C22 N3 C12 N2 11.9(5) . . . . ?
C22 N3 C19 C20 53.5(4) . . . . ?
C19 N3 C12 Pt1 8.5(5) . . . . ?
C19 N3 C12 N2 -168.6(3) . . . . ?
C19 N3 C22 C21 -52.4(4) . . . . ?
C21 O1 C20 C19 59.4(4) . . . . ?
C20 O1 C21 C22 -60.2(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 430Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Formula Unit 
which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 214.9 82.2 '2 dichloromethane'
2 0.500 0.500 1.000 214.9 82.2 '2 dichloromethane'

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT414_10340_st453         
;
PROBLEM: Short Intra D-H..H-X       H2       ..H22A     .       1.83 Ang.  
RESPONSE: It is very difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power. The current results using HADD instructions are the best.
;
# 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_14533_rsa520m
_database_code_depnum_ccdc_archive 'CCDC 2232167'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 Cl F3.002 N3 O Pt'
_chemical_formula_sum            'C23 H21 Cl F3 N3 O Pt'
_chemical_formula_weight         642.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H21 Cl F3 N3 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.9036(5)
_cell_length_b                   9.9576(5)
_cell_length_c                   12.3123(5)
_cell_angle_alpha                89.573(3)
_cell_angle_beta                 72.113(4)
_cell_angle_gamma                69.091(4)
_cell_volume                     1072.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10992
_cell_measurement_temperature    296.00(10)
_cell_measurement_theta_max      32.0390
_cell_measurement_theta_min      3.3150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56501
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22956
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.276
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_temperature      296.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00    3.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -35.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   48.00  100.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   68.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   67.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega  -18.00   96.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -       26.3686   19.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega   50.00   95.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -       26.3686   57.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega  -83.00   -4.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega  -96.00    4.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega  -62.00   -4.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega  -55.00   38.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega  -35.00   52.00   1.0000    3.9900
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -38.0000    0.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0576070000
_diffrn_orient_matrix_UB_12      0.0532064000
_diffrn_orient_matrix_UB_13      -0.0166962000
_diffrn_orient_matrix_UB_21      0.0495145000
_diffrn_orient_matrix_UB_22      0.0380795000
_diffrn_orient_matrix_UB_23      -0.0204556000
_diffrn_orient_matrix_UB_31      0.0283995000
_diffrn_orient_matrix_UB_32      -0.0401447000
_diffrn_orient_matrix_UB_33      -0.0549211000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\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                6463
_reflns_number_total             6998
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.039
_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)+(0.0144P)²+0.1252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F3-F1 \\sim F3'-F1'
 with sigma of 0.04
 F3-F2 \\sim F3'-F2'
 with sigma of 0.04
 F1-F2 \\sim F1'-F2'
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F3') \\sim Ueq, Uanis(F1') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 F3', C19, F1', F2'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F1, F2, C14, C18, C16, C15, C19, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C11(H11), C2(H2A), C10(H10), C14(H14), C18(H18),
 C15(H15), C17(H17), C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.75568(2) 0.86068(2) 0.22007(2) 0.00963(3) Uani 1 1 d . . . . .
Cl1 Cl 0.81217(7) 1.01172(7) 0.33671(5) 0.01500(12) Uani 1 1 d . . . . .
N3 N 0.4313(2) 1.0256(2) 0.31533(17) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.5061(2) 0.8471(2) 0.42547(18) 0.0133(4) Uani 1 1 d . . . . .
O1 O 0.2039(2) 1.1349(2) 0.20551(17) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.9623(2) 0.8098(2) 0.08893(17) 0.0124(4) Uani 1 1 d . . . . .
C12 C 0.5458(3) 0.9135(3) 0.3309(2) 0.0120(5) Uani 1 1 d . . . . .
F3 F 0.7421(4) 0.3293(3) 0.7056(2) 0.0355(10) Uani 0.837(12) 1 d D . . . .
C1 C 0.7275(3) 0.7322(3) 0.1139(2) 0.0135(5) Uani 1 1 d . . . . .
C6 C 0.8495(3) 0.6802(3) 0.0083(2) 0.0131(5) Uani 1 1 d . . . . .
C7 C 0.9761(3) 0.7303(3) -0.0063(2) 0.0137(5) Uani 1 1 d . . . . .
C13 C 0.5918(3) 0.7182(3) 0.4615(2) 0.0130(5) Uani 1 1 d . . . . .
C5 C 0.8462(3) 0.5881(3) -0.0755(2) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.928057 0.553728 -0.143544 0.021 Uiso 1 1 calc R U . . .
C8 C 1.1000(3) 0.7047(3) -0.1056(2) 0.0181(5) Uani 1 1 d . . . . .
H8 H 1.107720 0.652566 -0.171017 0.022 Uiso 1 1 calc R U . . .
C9 C 1.2125(3) 0.7578(3) -0.1064(2) 0.0206(6) Uani 1 1 d . . . . .
H9 H 1.296471 0.741090 -0.172169 0.025 Uiso 1 1 calc R U . . .
C11 C 1.0720(3) 0.8604(3) 0.0873(2) 0.0161(5) Uani 1 1 d . . . . .
H11 H 1.062014 0.913815 0.152901 0.019 Uiso 1 1 calc R U . . .
C2 C 0.6045(3) 0.6880(3) 0.1297(2) 0.0179(5) Uani 1 1 d . . . . .
H2A H 0.523104 0.718890 0.198195 0.022 Uiso 1 1 calc R U . . .
F1 F 0.8271(6) 0.2151(2) 0.5399(2) 0.0407(14) Uani 0.767(11) 1 d D . . . .
C23 C 0.2664(3) 1.0761(3) 0.3805(2) 0.0196(5) Uani 1 1 d . . . . .
H23A H 0.228767 1.177458 0.409710 0.023 Uiso 1 1 calc R U . . .
H23B H 0.249466 1.021227 0.445283 0.023 Uiso 1 1 calc R U . . .
C20 C 0.4544(3) 1.1060(3) 0.2150(2) 0.0161(5) Uani 1 1 d . . . . .
H20A H 0.562118 1.070755 0.169902 0.019 Uiso 1 1 calc R U . . .
H20B H 0.421885 1.207920 0.240272 0.019 Uiso 1 1 calc R U . . .
C21 C 0.3633(3) 1.0866(3) 0.1421(2) 0.0221(6) Uani 1 1 d . . . . .
H21A H 0.378363 1.140653 0.076472 0.027 Uiso 1 1 calc R U . . .
H21B H 0.400455 0.985142 0.113413 0.027 Uiso 1 1 calc R U . . .
C10 C 1.1982(3) 0.8355(3) -0.0082(2) 0.0206(6) Uani 1 1 d . . . . .
H10 H 1.273073 0.870578 -0.006808 0.025 Uiso 1 1 calc R U . . .
F2 F 0.9590(4) 0.3169(5) 0.5870(5) 0.053(2) Uani 0.791(14) 1 d D . . . .
C14 C 0.7437(3) 0.6352(3) 0.4068(3) 0.0286(7) Uani 1 1 d . . . . .
H14 H 0.797798 0.662230 0.339991 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5127(3) 0.6741(3) 0.5597(2) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.409700 0.728415 0.596584 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1813(3) 1.0565(3) 0.3022(2) 0.0213(6) Uani 1 1 d . . . . .
H22A H 0.216514 0.954477 0.275973 0.026 Uiso 1 1 calc R U . . .
H22B H 0.072953 1.089456 0.345098 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7378(3) 0.4694(3) 0.5501(2) 0.0152(5) Uani 1 1 d . . . . .
C15 C 0.8172(3) 0.5103(3) 0.4513(3) 0.0283(7) Uani 1 1 d . . . . .
H15 H 0.919794 0.454867 0.413953 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8169(3) 0.3362(3) 0.5967(2) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.5846(3) 0.5504(3) 0.6039(2) 0.0239(6) Uani 1 1 d . . . . .
H17 H 0.529860 0.521956 0.669580 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7216(3) 0.5484(3) -0.0573(2) 0.0236(6) Uani 1 1 d . . . . .
H4 H 0.718252 0.488310 -0.113119 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6015(3) 0.5991(3) 0.0452(2) 0.0245(6) Uani 1 1 d . . . . .
H3 H 0.517242 0.572850 0.057506 0.029 Uiso 1 1 calc R U . . .
H2 H 0.434(3) 0.883(3) 0.471(2) 0.014(8) Uiso 1 1 d . . . . .
F1' F 0.9246(16) 0.2331(10) 0.5244(8) 0.036(4) Uani 0.222(11) 1 d D U . . .
F2' F 0.8964(19) 0.3719(11) 0.6636(14) 0.043(4) Uani 0.234(12) 1 d D . . . .
F3' F 0.7289(15) 0.278(2) 0.659(2) 0.040(5) Uani 0.151(11) 1 d 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 Cl1 2.4008(6) . ?
Pt1 N1 2.072(2) . ?
Pt1 C12 1.987(2) . ?
Pt1 C1 1.982(2) . ?
N3 C12 1.340(3) . ?
N3 C23 1.476(3) . ?
N3 C20 1.471(3) . ?
N2 C12 1.356(3) . ?
N2 C13 1.418(3) . ?
N2 H2 0.73(3) . ?
O1 C21 1.428(3) . ?
O1 C22 1.423(3) . ?
N1 C7 1.363(3) . ?
N1 C11 1.346(3) . ?
F3 C19 1.333(3) . ?
C1 C6 1.420(3) . ?
C1 C2 1.397(4) . ?
C6 C7 1.470(4) . ?
C6 C5 1.401(3) . ?
C7 C8 1.387(3) . ?
C13 C14 1.378(4) . ?
C13 C18 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(4) . ?
F1 C19 1.355(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.515(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C10 H10 0.9300 . ?
F2 C19 1.317(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.402(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C16 C15 1.378(4) . ?
C16 C19 1.491(4) . ?
C16 C17 1.381(4) . ?
C15 H15 0.9300 . ?
C19 F1' 1.278(9) . ?
C19 F2' 1.423(9) . ?
C19 F3' 1.274(12) . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.386(4) . ?
C3 H3 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
N1 Pt1 Cl1 93.89(6) . . ?
C12 Pt1 Cl1 91.01(7) . . ?
C12 Pt1 N1 173.02(9) . . ?
C1 Pt1 Cl1 174.90(7) . . ?
C1 Pt1 N1 81.02(9) . . ?
C1 Pt1 C12 94.08(10) . . ?
C12 N3 C23 128.4(2) . . ?
C12 N3 C20 122.0(2) . . ?
C20 N3 C23 109.1(2) . . ?
C12 N2 C13 130.5(2) . . ?
C12 N2 H2 120(2) . . ?
C13 N2 H2 109(2) . . ?
C22 O1 C21 109.5(2) . . ?
C7 N1 Pt1 114.71(16) . . ?
C11 N1 Pt1 125.36(17) . . ?
C11 N1 C7 119.6(2) . . ?
N3 C12 Pt1 119.18(18) . . ?
N3 C12 N2 115.3(2) . . ?
N2 C12 Pt1 125.50(19) . . ?
C6 C1 Pt1 114.52(18) . . ?
C2 C1 Pt1 128.51(19) . . ?
C2 C1 C6 117.0(2) . . ?
C1 C6 C7 115.6(2) . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 C7 123.2(2) . . ?
N1 C7 C6 113.7(2) . . ?
N1 C7 C8 120.5(2) . . ?
C8 C7 C6 125.8(2) . . ?
C14 C13 N2 125.4(2) . . ?
C14 C13 C18 118.7(2) . . ?
C18 C13 N2 115.8(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
N1 C11 H11 119.0 . . ?
N1 C11 C10 122.0(2) . . ?
C10 C11 H11 119.0 . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2A 119.4 . . ?
N3 C23 H23A 109.8 . . ?
N3 C23 H23B 109.8 . . ?
N3 C23 C22 109.3(2) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
N3 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
N3 C20 C21 109.7(2) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
O1 C21 C20 111.7(2) . . ?
O1 C21 H21A 109.3 . . ?
O1 C21 H21B 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
O1 C22 C23 111.6(2) . . ?
O1 C22 H22A 109.3 . . ?
O1 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C15 C16 C19 119.8(2) . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 C19 120.5(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
F3 C19 F1 103.5(3) . . ?
F3 C19 C16 113.4(2) . . ?
F3 C19 F2' 74.0(8) . . ?
F1 C19 C16 111.6(3) . . ?
F1 C19 F2' 136.7(5) . . ?
F2 C19 F3 108.9(4) . . ?
F2 C19 F1 104.9(4) . . ?
F2 C19 C16 113.7(2) . . ?
F2 C19 F2' 42.2(6) . . ?
F1' C19 F3 127.5(5) . . ?
F1' C19 F1 44.8(7) . . ?
F1' C19 F2 61.9(8) . . ?
F1' C19 C16 117.2(4) . . ?
F1' C19 F2' 101.7(10) . . ?
F2' C19 C16 108.5(4) . . ?
F3' C19 F3 37.7(13) . . ?
F3' C19 F1 68.2(14) . . ?
F3' C19 F2 129.9(8) . . ?
F3' C19 C16 114.7(6) . . ?
F3' C19 F1' 105.2(13) . . ?
F3' C19 F2' 108.6(14) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?

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 N1 C7 C6 -7.5(3) . . . . ?
Pt1 N1 C7 C8 171.74(19) . . . . ?
Pt1 N1 C11 C10 -172.2(2) . . . . ?
Pt1 C1 C6 C7 -0.5(3) . . . . ?
Pt1 C1 C6 C5 179.9(2) . . . . ?
Pt1 C1 C2 C3 178.8(2) . . . . ?
N3 C23 C22 O1 -59.1(3) . . . . ?
N3 C20 C21 O1 58.4(3) . . . . ?
N2 C13 C14 C15 179.3(3) . . . . ?
N2 C13 C18 C17 -179.4(3) . . . . ?
N1 C7 C8 C9 1.6(4) . . . . ?
N1 C11 C10 C9 0.8(4) . . . . ?
C12 N3 C23 C22 -114.6(3) . . . . ?
C12 N3 C20 C21 115.5(3) . . . . ?
C12 N2 C13 C14 4.0(4) . . . . ?
C12 N2 C13 C18 -175.5(3) . . . . ?
C1 C6 C7 N1 5.4(3) . . . . ?
C1 C6 C7 C8 -173.8(2) . . . . ?
C1 C6 C5 C4 1.2(4) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C7 C8 C9 -179.2(3) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C7 N1 C11 C10 0.5(4) . . . . ?
C7 C6 C5 C4 -178.3(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C13 N2 C12 Pt1 -9.3(4) . . . . ?
C13 N2 C12 N3 172.3(2) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C13 C18 C17 C16 0.3(5) . . . . ?
C5 C6 C7 N1 -175.1(2) . . . . ?
C5 C6 C7 C8 5.7(4) . . . . ?
C5 C4 C3 C2 -0.3(5) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C11 N1 C7 C6 179.0(2) . . . . ?
C11 N1 C7 C8 -1.8(4) . . . . ?
C2 C1 C6 C7 179.1(2) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C23 N3 C12 Pt1 174.53(19) . . . . ?
C23 N3 C12 N2 -6.9(4) . . . . ?
C23 N3 C20 C21 -57.1(3) . . . . ?
C20 N3 C12 Pt1 3.5(3) . . . . ?
C20 N3 C12 N2 -178.0(2) . . . . ?
C20 N3 C23 C22 57.3(3) . . . . ?
C21 O1 C22 C23 59.0(3) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
C18 C13 C14 C15 -1.3(5) . . . . ?
C22 O1 C21 C20 -58.6(3) . . . . ?
C15 C16 C19 F3 163.4(3) . . . . ?
C15 C16 C19 F1 -80.1(4) . . . . ?
C15 C16 C19 F2 38.2(5) . . . . ?
C15 C16 C19 F1' -31.1(10) . . . . ?
C15 C16 C19 F2' 83.3(9) . . . . ?
C15 C16 C19 F3' -155.2(16) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C19 C16 C15 C14 180.0(3) . . . . ?
C19 C16 C17 C18 179.8(3) . . . . ?
C17 C16 C15 C14 1.3(5) . . . . ?
C17 C16 C19 F3 -18.0(4) . . . . ?
C17 C16 C19 F1 98.5(4) . . . . ?
C17 C16 C19 F2 -143.2(4) . . . . ?
C17 C16 C19 F1' 147.5(9) . . . . ?
C17 C16 C19 F2' -98.1(9) . . . . ?
C17 C16 C19 F3' 23.4(16) . . . . ?

_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_17878_ksa527_m
_database_code_depnum_ccdc_archive 'CCDC 2232172'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H40 N5 O2 Pt, B F4, 0.9[CHCl3]'
_chemical_formula_sum            'C35 H40 B F4 N5 O2 Pt'
_chemical_formula_weight         844.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H50 B1 F4 N5 O2 Pt1'
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'
B B 0.0090 0.0039 '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                   11.6565(7)
_cell_length_b                   11.9574(7)
_cell_length_c                   15.1337(7)
_cell_angle_alpha                80.977(4)
_cell_angle_beta                 83.061(4)
_cell_angle_gamma                68.144(5)
_cell_volume                     1929.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    99.99(18)
_cell_measurement_theta_max      73.4380
_cell_measurement_theta_min      2.9740
_shelx_estimated_absorpt_T_max   0.530
_shelx_estimated_absorpt_T_min   0.274
_exptl_absorpt_coefficient_mu    7.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.492
_diffrn_reflns_theta_max         67.492
_diffrn_reflns_theta_min         4.013
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.50    --  -41.19  38.00-150.00   99
  2  ω   -107.00 -17.00   1.00    1.50    --  -41.19 -57.00 -90.00   90
  3  ω    -64.00  32.00   1.00    1.50    --  -41.19  57.00  60.00   96
  4  ω     90.00 127.00   1.00    1.50    --   41.19 178.00 -90.00   37
  5  ω     17.00  44.00   1.00    1.50    --   41.19 -99.00 150.00   27
  6  ω    132.00 159.00   1.00    6.50    --  106.94  15.00  60.00   27
  7  ω     67.00 108.00   1.00    6.50    --  106.94  15.00  60.00   41
  8  ω     55.00 153.00   1.00    6.50    --  106.94  15.00 -30.00   98
  9  ω     36.00 110.00   1.00    6.50    --  106.94-126.00-180.00   74
 10  ω     44.00  80.00   1.00    6.50    --  106.94-126.00 -30.00   36
 11  ω    104.00 173.00   1.00    6.50    --  106.94  77.00-180.00   69
 12  ω     36.00 131.00   1.00    6.50    --  106.94 -61.00 -30.00   95
 13  ω     66.00 114.00   1.00    6.50    --  106.94-126.00 -60.00   48
 14  ω     85.00 113.00   1.00    6.50    --  106.94-126.00 120.00   28
 15  ω     34.00 132.00   1.00    6.50    --  106.94 -45.00 120.00   98
 16  ω     27.00 106.00   1.00    6.50    --  106.94 -95.00 -30.00   79
 17  ω     82.00 109.00   1.00    6.50    --  106.94  45.00 120.00   27
 18  ω    152.00 177.00   1.00    6.50    --  106.94  45.00 120.00   25
 19  ω     97.00 123.00   1.00    6.50    --  106.94 -84.00 110.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601684000
_diffrn_orient_matrix_UB_12      -0.0525878000
_diffrn_orient_matrix_UB_13      0.0899294000
_diffrn_orient_matrix_UB_21      0.0647212000
_diffrn_orient_matrix_UB_22      0.0933693000
_diffrn_orient_matrix_UB_23      -0.0149304000
_diffrn_orient_matrix_UB_31      -0.1120809000
_diffrn_orient_matrix_UB_32      0.0898609000
_diffrn_orient_matrix_UB_33      0.0486148000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6454
_reflns_number_total             6932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.023
_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)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-N2
 0.75 with sigma of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C32(H32A,H32B), C21(H21A,H21B), C22(H22A,H22B), C35(H35A,
 H35B), C34(H34A,H34B), C23(H23A,H23B), C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C10(H10), C11(H11), C26(H26), C19(H19), C27(H27),
 C18(H18), C2(H2A), C15(H15), C3(H3), C16(H16), C9(H9), C8(H8), C5(H5), C4(H4A)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.55016(2) 0.77960(2) 0.72158(2) 0.01904(7) Uani 1 1 d . . . . .
F1 F 0.4802(3) 0.3370(2) 0.91639(17) 0.0343(6) Uani 1 1 d . . . . .
F3 F 0.5601(3) 0.1413(2) 0.8881(2) 0.0397(7) Uani 1 1 d . . . . .
O2 O 0.8988(3) 0.8094(3) 0.9181(2) 0.0270(6) Uani 1 1 d . . . . .
F2 F 0.5711(3) 0.2943(3) 0.7781(2) 0.0500(8) Uani 1 1 d . . . . .
O1 O 0.1410(3) 0.6783(3) 0.6876(2) 0.0339(7) Uani 1 1 d . . . . .
F4 F 0.3870(3) 0.2725(3) 0.8221(2) 0.0421(7) Uani 1 1 d . . . . .
N4 N 0.4609(3) 0.8522(3) 0.9080(2) 0.0188(7) Uani 1 1 d . . . . .
N5 N 0.6692(3) 0.7977(3) 0.8803(2) 0.0193(7) Uani 1 1 d . . . . .
N3 N 0.3616(3) 0.6675(3) 0.7589(2) 0.0263(7) Uani 1 1 d . . . . .
N1 N 0.6141(4) 0.9139(3) 0.6570(2) 0.0267(8) Uani 1 1 d . . . . .
N2 N 0.5425(4) 0.5502(3) 0.8223(3) 0.0270(7) Uani 1 1 d D . . . .
C13 C 0.5606(4) 0.8155(3) 0.8497(3) 0.0177(7) Uani 1 1 d . . . . .
C30 C 0.2459(4) 0.8685(4) 0.9321(3) 0.0206(8) Uani 1 1 d . . . . .
H30 H 0.268206 0.802347 0.978513 0.025 Uiso 1 1 calc R U . . .
C1 C 0.5617(4) 0.7447(4) 0.5915(3) 0.0275(9) Uani 1 1 d . . . . .
C29 C 0.1219(4) 0.9275(4) 0.9127(3) 0.0231(8) Uani 1 1 d . . . . .
H29 H 0.060591 0.900582 0.946019 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7834(4) 0.8824(4) 0.9598(3) 0.0257(9) Uani 1 1 d . . . . .
H33A H 0.751955 0.962839 0.923663 0.031 Uiso 1 1 calc R U . . .
H33B H 0.797558 0.895070 1.020053 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6867(4) 0.8237(4) 0.9687(3) 0.0236(8) Uani 1 1 d . . . . .
H32A H 0.713607 0.747296 1.010130 0.028 Uiso 1 1 calc R U . . .
H32B H 0.607158 0.878785 0.994183 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3364(3) 0.9067(4) 0.8835(3) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.6802(5) 1.0822(5) 0.6492(4) 0.0412(12) Uani 1 1 d . . . . .
H10 H 0.693363 1.140541 0.678758 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6384(4) 0.9119(4) 0.5659(3) 0.0291(9) Uani 1 1 d . . . . .
C12 C 0.4784(4) 0.6508(4) 0.7729(3) 0.0256(9) Uani 1 1 d . . . . .
C14 C 0.6730(4) 0.5065(4) 0.8323(3) 0.0258(8) Uani 1 1 d . . . . .
C11 C 0.6335(4) 0.9977(4) 0.6968(3) 0.0286(9) Uani 1 1 d . . . . .
H11 H 0.614553 0.999032 0.759592 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3032(4) 1.0044(4) 0.8160(3) 0.0218(8) Uani 1 1 d . . . . .
H26 H 0.364533 1.031948 0.783354 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7145(4) 0.4677(4) 0.9184(3) 0.0320(10) Uani 1 1 d . . . . .
H19 H 0.657097 0.473790 0.969245 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2782(4) 0.7812(4) 0.7148(3) 0.0282(9) Uani 1 1 d . . . . .
H21A H 0.326348 0.830528 0.683724 0.034 Uiso 1 1 calc R U . . .
H21B H 0.218807 0.828185 0.760079 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2077(4) 0.7540(5) 0.6471(3) 0.0316(10) Uani 1 1 d . . . . .
H22A H 0.148993 0.831370 0.619008 0.038 Uiso 1 1 calc R U . . .
H22B H 0.267220 0.713535 0.599132 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7873(4) 0.7335(4) 0.8322(3) 0.0235(8) Uani 1 1 d . . . . .
H35A H 0.771981 0.728948 0.770137 0.028 Uiso 1 1 calc R U . . .
H35B H 0.823157 0.649466 0.862205 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1790(4) 1.0615(4) 0.7969(3) 0.0262(9) Uani 1 1 d . . . . .
H27 H 0.156993 1.126760 0.749860 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6088(4) 0.8202(4) 0.5292(3) 0.0306(10) Uani 1 1 d . . . . .
C18 C 0.8411(5) 0.4199(4) 0.9286(3) 0.0348(10) Uani 1 1 d . . . . .
H18 H 0.869421 0.393692 0.987333 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5365(5) 0.6553(4) 0.5578(3) 0.0333(10) Uani 1 1 d . . . . .
H2A H 0.507220 0.600946 0.598239 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7571(4) 0.4934(4) 0.7585(3) 0.0305(10) Uani 1 1 d . . . . .
H15 H 0.728757 0.516288 0.699723 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0864(4) 1.0251(4) 0.8453(3) 0.0252(8) Uani 1 1 d . . . . .
C34 C 0.8791(4) 0.7963(4) 0.8294(3) 0.0282(9) Uani 1 1 d . . . . .
H34A H 0.958734 0.748396 0.799398 0.034 Uiso 1 1 calc R U . . .
H34B H 0.847229 0.877395 0.794072 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2257(5) 0.5671(5) 0.7262(4) 0.0411(12) Uani 1 1 d . . . . .
H23A H 0.286144 0.526495 0.678737 0.049 Uiso 1 1 calc R U . . .
H23B H 0.180221 0.513187 0.752923 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5526(5) 0.6428(5) 0.4674(4) 0.0437(13) Uani 1 1 d . . . . .
H3 H 0.533411 0.581187 0.446757 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8840(4) 0.4463(4) 0.7707(3) 0.0322(10) Uani 1 1 d . . . . .
H16 H 0.941659 0.439456 0.719923 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7071(6) 1.0798(5) 0.5586(4) 0.0467(13) Uani 1 1 d . . . . .
H9 H 0.740513 1.135927 0.524664 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9271(4) 0.4094(4) 0.8563(4) 0.0336(10) Uani 1 1 d . . . . .
C24 C 0.2949(4) 0.5868(5) 0.7985(3) 0.0354(10) Uani 1 1 d . . . . .
H24A H 0.235277 0.623537 0.847723 0.042 Uiso 1 1 calc R U . . .
H24B H 0.354262 0.507917 0.823792 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6853(6) 0.9949(5) 0.5167(4) 0.0456(13) Uani 1 1 d . . . . .
H8 H 0.702686 0.993903 0.453770 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6256(5) 0.8072(5) 0.4376(3) 0.0437(13) Uani 1 1 d . . . . .
H5 H 0.657357 0.859113 0.396613 0.052 Uiso 1 1 calc R U . . .
C31 C -0.0473(4) 1.0884(4) 0.8242(4) 0.0336(10) Uani 1 1 d . . . . .
H31A H -0.062255 1.058340 0.771694 0.050 Uiso 1 1 calc R U . . .
H31B H -0.065886 1.176061 0.811479 0.050 Uiso 1 1 calc R U . . .
H31C H -0.100849 1.072009 0.875693 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5963(6) 0.7192(5) 0.4068(3) 0.0482(14) Uani 1 1 d . . . . .
H4A H 0.606102 0.711192 0.344573 0.058 Uiso 1 1 calc R U . . .
C20 C 1.0639(5) 0.3636(5) 0.8700(5) 0.0497(14) Uani 1 1 d . . . . .
H20A H 1.084486 0.427920 0.889528 0.075 Uiso 1 1 calc R U . . .
H20B H 1.111425 0.340411 0.813551 0.075 Uiso 1 1 calc R U . . .
H20C H 1.084617 0.292934 0.915962 0.075 Uiso 1 1 calc R U . . .
B1 B 0.5006(5) 0.2604(5) 0.8495(3) 0.0285(10) Uani 1 1 d . . . . .
H4 H 0.468(4) 0.850(4) 0.955(4) 0.004(10) Uiso 1 1 d . . . . .
H2 H 0.516(4) 0.502(3) 0.842(3) 0.018(12) Uiso 1 1 d D . . . .


_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 N1 2.077(4) . ?
Pt1 C13 2.078(4) . ?
Pt1 C1 2.054(4) . ?
Pt1 C12 2.025(5) . ?
F1 B1 1.410(6) . ?
F3 B1 1.397(6) . ?
O2 C33 1.436(5) . ?
O2 C34 1.431(6) . ?
F2 B1 1.380(6) . ?
O1 C22 1.426(6) . ?
O1 C23 1.415(7) . ?
F4 B1 1.385(6) . ?
N4 C13 1.347(5) . ?
N4 C25 1.420(5) . ?
N4 H4 0.71(5) . ?
N5 C13 1.330(5) . ?
N5 C32 1.475(5) . ?
N5 C35 1.470(5) . ?
N3 C12 1.339(6) . ?
N3 C21 1.458(6) . ?
N3 C24 1.470(6) . ?
N1 C7 1.374(6) . ?
N1 C11 1.345(6) . ?
N2 C12 1.323(6) . ?
N2 C14 1.431(6) . ?
N2 H2 0.750(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.397(6) . ?
C30 C25 1.389(6) . ?
C1 C6 1.408(7) . ?
C1 C2 1.390(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.393(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.518(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C25 C26 1.394(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(7) . ?
C10 C9 1.372(8) . ?
C7 C6 1.465(7) . ?
C7 C8 1.384(7) . ?
C14 C19 1.394(6) . ?
C14 C15 1.382(7) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.396(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.512(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(6) . ?
C6 C5 1.402(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(7) . ?
C28 C31 1.507(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.530(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(9) . ?
C17 C20 1.510(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.379(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C4 H4A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
N1 Pt1 C13 94.54(15) . . ?
C1 Pt1 N1 80.62(18) . . ?
C1 Pt1 C13 172.84(17) . . ?
C12 Pt1 N1 173.99(16) . . ?
C12 Pt1 C13 90.83(16) . . ?
C12 Pt1 C1 94.27(18) . . ?
C34 O2 C33 109.0(3) . . ?
C23 O1 C22 108.9(4) . . ?
C13 N4 C25 124.7(4) . . ?
C13 N4 H4 121(3) . . ?
C25 N4 H4 114(3) . . ?
C13 N5 C32 125.3(3) . . ?
C13 N5 C35 121.9(3) . . ?
C35 N5 C32 112.3(3) . . ?
C12 N3 C21 122.3(4) . . ?
C12 N3 C24 125.5(4) . . ?
C21 N3 C24 111.3(4) . . ?
C7 N1 Pt1 114.4(3) . . ?
C11 N1 Pt1 125.6(3) . . ?
C11 N1 C7 120.0(4) . . ?
C12 N2 C14 125.9(4) . . ?
C12 N2 H2 123(4) . . ?
C14 N2 H2 110(3) . . ?
N4 C13 Pt1 123.0(3) . . ?
N5 C13 Pt1 120.9(3) . . ?
N5 C13 N4 116.0(3) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.9(4) . . ?
C6 C1 Pt1 113.4(3) . . ?
C2 C1 Pt1 129.8(4) . . ?
C2 C1 C6 116.7(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.3 . . ?
O2 C33 H33A 109.2 . . ?
O2 C33 H33B 109.2 . . ?
O2 C33 C32 112.0(3) . . ?
H33A C33 H33B 107.9 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
N5 C32 C33 110.1(3) . . ?
N5 C32 H32A 109.6 . . ?
N5 C32 H32B 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C30 C25 N4 119.5(4) . . ?
C30 C25 C26 119.9(4) . . ?
C26 C25 N4 120.4(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
N1 C7 C6 115.3(4) . . ?
N1 C7 C8 119.2(5) . . ?
C8 C7 C6 125.5(5) . . ?
N3 C12 Pt1 120.0(3) . . ?
N2 C12 Pt1 122.1(4) . . ?
N2 C12 N3 117.9(4) . . ?
C19 C14 N2 118.4(4) . . ?
C15 C14 N2 121.3(4) . . ?
C15 C14 C19 120.1(4) . . ?
N1 C11 C10 122.1(4) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
N3 C21 H21A 109.8 . . ?
N3 C21 H21B 109.8 . . ?
N3 C21 C22 109.5(4) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O1 C22 C21 112.2(4) . . ?
O1 C22 H22A 109.2 . . ?
O1 C22 H22B 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N5 C35 H35A 109.3 . . ?
N5 C35 H35B 109.3 . . ?
N5 C35 C34 111.8(3) . . ?
H35A C35 H35B 107.9 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C1 C6 C7 116.2(4) . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 C7 122.8(5) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 C19 122.1(4) . . ?
C17 C18 H18 119.0 . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2A 118.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 C31 121.3(4) . . ?
C27 C28 C31 120.9(4) . . ?
O2 C34 C35 110.6(4) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O1 C23 H23A 109.4 . . ?
O1 C23 H23B 109.4 . . ?
O1 C23 C24 111.4(4) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C18 C17 C16 118.2(4) . . ?
C18 C17 C20 120.7(5) . . ?
C16 C17 C20 121.0(5) . . ?
N3 C24 C23 109.3(4) . . ?
N3 C24 H24A 109.8 . . ?
N3 C24 H24B 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.9 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 B1 F1 107.4(4) . . ?
F2 B1 F1 109.0(4) . . ?
F2 B1 F3 112.0(4) . . ?
F2 B1 F4 110.0(4) . . ?
F4 B1 F1 108.6(4) . . ?
F4 B1 F3 109.6(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 N1 C7 C6 3.2(5) . . . . ?
Pt1 N1 C7 C8 -177.9(4) . . . . ?
Pt1 N1 C11 C10 177.9(4) . . . . ?
Pt1 C1 C6 C7 -1.5(5) . . . . ?
Pt1 C1 C6 C5 178.6(4) . . . . ?
Pt1 C1 C2 C3 -178.2(4) . . . . ?
O2 C33 C32 N5 -55.8(5) . . . . ?
O1 C23 C24 N3 -58.6(5) . . . . ?
N4 C25 C26 C27 -176.0(4) . . . . ?
N5 C35 C34 O2 56.2(5) . . . . ?
N3 C21 C22 O1 56.7(5) . . . . ?
N1 C7 C6 C1 -1.1(6) . . . . ?
N1 C7 C6 C5 178.8(4) . . . . ?
N1 C7 C8 C9 -0.3(8) . . . . ?
N2 C14 C19 C18 177.1(4) . . . . ?
N2 C14 C15 C16 -177.7(4) . . . . ?
C13 N4 C25 C30 135.1(4) . . . . ?
C13 N4 C25 C26 -50.2(5) . . . . ?
C13 N5 C32 C33 -138.1(4) . . . . ?
C13 N5 C35 C34 136.8(4) . . . . ?
C30 C29 C28 C27 0.7(6) . . . . ?
C30 C29 C28 C31 179.8(4) . . . . ?
C30 C25 C26 C27 -1.2(6) . . . . ?
C1 C6 C5 C4 -0.2(8) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C29 C30 C25 N4 175.4(3) . . . . ?
C29 C30 C25 C26 0.6(6) . . . . ?
C33 O2 C34 C35 -61.1(4) . . . . ?
C32 N5 C13 Pt1 178.0(3) . . . . ?
C32 N5 C13 N4 -5.0(6) . . . . ?
C32 N5 C35 C34 -50.6(5) . . . . ?
C25 N4 C13 Pt1 -20.7(5) . . . . ?
C25 N4 C13 N5 162.3(4) . . . . ?
C25 C30 C29 C28 -0.3(6) . . . . ?
C25 C26 C27 C28 1.6(6) . . . . ?
C10 C9 C8 C7 -0.9(9) . . . . ?
C7 N1 C11 C10 -1.3(7) . . . . ?
C7 C6 C5 C4 179.9(5) . . . . ?
C12 N3 C21 C22 136.2(4) . . . . ?
C12 N3 C24 C23 -135.5(4) . . . . ?
C12 N2 C14 C19 133.0(5) . . . . ?
C12 N2 C14 C15 -52.2(6) . . . . ?
C14 N2 C12 Pt1 -12.8(6) . . . . ?
C14 N2 C12 N3 168.8(4) . . . . ?
C14 C19 C18 C17 -0.2(8) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C11 N1 C7 C6 -177.5(4) . . . . ?
C11 N1 C7 C8 1.4(7) . . . . ?
C11 C10 C9 C8 1.0(9) . . . . ?
C26 C27 C28 C29 -1.3(6) . . . . ?
C26 C27 C28 C31 179.5(4) . . . . ?
C19 C14 C15 C16 -3.0(7) . . . . ?
C19 C18 C17 C16 -1.1(7) . . . . ?
C19 C18 C17 C20 176.5(5) . . . . ?
C21 N3 C12 Pt1 -6.0(5) . . . . ?
C21 N3 C12 N2 172.4(4) . . . . ?
C21 N3 C24 C23 55.0(5) . . . . ?
C22 O1 C23 C24 60.6(5) . . . . ?
C35 N5 C13 Pt1 -10.4(5) . . . . ?
C35 N5 C13 N4 166.6(4) . . . . ?
C35 N5 C32 C33 49.6(4) . . . . ?
C6 C1 C2 C3 -2.1(7) . . . . ?
C6 C7 C8 C9 178.5(5) . . . . ?
C6 C5 C4 C3 -1.2(8) . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C15 C14 C19 C18 2.3(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C15 C16 C17 C20 -177.3(5) . . . . ?
C34 O2 C33 C32 61.8(5) . . . . ?
C23 O1 C22 C21 -59.9(5) . . . . ?
C9 C10 C11 N1 0.1(8) . . . . ?
C24 N3 C12 Pt1 -174.4(3) . . . . ?
C24 N3 C12 N2 4.0(6) . . . . ?
C24 N3 C21 C22 -54.0(5) . . . . ?
C8 C7 C6 C1 -179.9(5) . . . . ?
C8 C7 C6 C5 0.0(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 104 electrons were 
found in a volume of 350Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.9[CHCl3] per Formula Unit 
which account for 104 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.818 0.500 349.7 103.9 '1.8 chloroform'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.261
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# 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_10340_st455
_database_code_depnum_ccdc_archive 'CCDC 2232160'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-12-21 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_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         'C22 H21 Cl I N3 O Pt'
_chemical_formula_sum            'C22 H21 Cl I N3 O Pt'
_chemical_formula_weight         700.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 N3 O Cl Pt I'
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'
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'
O O 0.0106 0.0060 '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                   9.7955(6)
_cell_length_b                   9.9523(6)
_cell_length_c                   12.1746(9)
_cell_angle_alpha                91.527(5)
_cell_angle_beta                 106.491(6)
_cell_angle_gamma                111.705(5)
_cell_volume                     1045.75(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6276
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1640
_cell_measurement_theta_min      3.3190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57756
_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            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11047
_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         2.629
_diffrn_ambient_temperature      100(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  -38.00   38.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   22.00   56.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega   48.00  100.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996 -178.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   65.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   75.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996 -114.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   88.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega  -19.00   97.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000 -150.0000 116

#__ type_ start__ end____ width___ exp.time_
  8 omega  -92.00   -4.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -57.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega  -70.00  -45.00   1.0000    5.1200
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -77.0000  -30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0180117000
_diffrn_orient_matrix_UB_12      -0.0337806000
_diffrn_orient_matrix_UB_13      -0.0428491000
_diffrn_orient_matrix_UB_21      0.0382077000
_diffrn_orient_matrix_UB_22      -0.0324349000
_diffrn_orient_matrix_UB_23      0.0427721000
_diffrn_orient_matrix_UB_31      -0.0704609000
_diffrn_orient_matrix_UB_32      -0.0618252000
_diffrn_orient_matrix_UB_33      -0.0104101000
_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                4523
_reflns_number_total             4801
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_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    ?
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.060
_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)+(0.0077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B), C22(H22A,H22B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C17(H17), C4(H4), C10(H10), C11(H11), C14(H14), C3(H3), C18(H18),
 C9(H9), C15(H15), C8(H8), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.26208(2) 0.13908(2) 0.28062(2) 0.00855(4) Uani 1 1 d . . . . .
I1 I 0.37602(3) 0.71749(2) -0.10604(2) 0.01960(6) Uani 1 1 d . . . . .
C2 C 0.1080(4) 0.3118(3) 0.3731(3) 0.0159(8) Uani 1 1 d . . . . .
H2 H 0.025867 0.278656 0.301764 0.019 Uiso 1 1 calc R . . . .
O1 O -0.2934(3) -0.1401(3) 0.2963(2) 0.0194(6) Uani 1 1 d . . . . .
N1 N 0.4673(3) 0.1916(3) 0.4144(3) 0.0101(6) Uani 1 1 d . . . . .
C7 C 0.4802(4) 0.2750(3) 0.5103(3) 0.0126(7) Uani 1 1 d . . . . .
C1 C 0.2317(4) 0.2681(3) 0.3887(3) 0.0109(7) Uani 1 1 d . . . . .
N3 N -0.0648(3) -0.0303(3) 0.1834(3) 0.0123(6) Uani 1 1 d . . . . .
C17 C 0.1003(4) 0.4538(4) -0.0932(3) 0.0212(9) Uani 1 1 d . . . . .
H17 H 0.045425 0.482992 -0.159292 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2217(4) 0.4547(4) 0.5631(4) 0.0213(9) Uani 1 1 d . . . . .
H4 H 0.216955 0.516437 0.621544 0.026 Uiso 1 1 calc R . . . .
C10 C 0.7015(4) 0.1668(4) 0.5135(3) 0.0169(8) Uani 1 1 d . . . . .
H10 H 0.777948 0.129980 0.512583 0.020 Uiso 1 1 calc R . . . .
C12 C 0.0511(4) 0.0849(3) 0.1690(3) 0.0104(7) Uani 1 1 d . . . . .
N2 N 0.0129(3) 0.1547(3) 0.0795(3) 0.0128(7) Uani 1 1 d . . . . .
C20 C -0.1323(4) -0.0919(4) 0.3580(3) 0.0192(8) Uani 1 1 d . . . . .
H20A H -0.117796 -0.148060 0.423137 0.023 Uiso 1 1 calc R . . . .
H20B H -0.090933 0.012675 0.390688 0.023 Uiso 1 1 calc R . . . .
C11 C 0.5750(4) 0.1392(3) 0.4161(3) 0.0149(8) Uani 1 1 d . . . . .
H11 H 0.564561 0.081341 0.348500 0.018 Uiso 1 1 calc R . . . .
C14 C 0.2569(4) 0.3681(4) 0.0998(4) 0.0215(9) Uani 1 1 d . . . . .
H14 H 0.311760 0.341120 0.167273 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1015(4) 0.4009(4) 0.4577(4) 0.0233(9) Uani 1 1 d . . . . .
H3 H 0.014397 0.426387 0.444627 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2568(4) 0.5345(3) -0.0394(3) 0.0147(8) Uani 1 1 d . . . . .
C18 C 0.0242(4) 0.3303(4) -0.0502(4) 0.0191(9) Uani 1 1 d . . . . .
H18 H -0.083482 0.276017 -0.087010 0.023 Uiso 1 1 calc R . . . .
C13 C 0.1014(4) 0.2840(3) 0.0451(3) 0.0114(7) Uani 1 1 d . . . . .
C9 C 0.7145(4) 0.2494(4) 0.6127(3) 0.0184(8) Uani 1 1 d . . . . .
H9 H 0.799750 0.268730 0.680839 0.022 Uiso 1 1 calc R . . . .
C15 C 0.3330(4) 0.4917(4) 0.0564(4) 0.0223(9) Uani 1 1 d . . . . .
H15 H 0.440115 0.547690 0.094100 0.027 Uiso 1 1 calc R . . . .
C8 C 0.6033(4) 0.3032(4) 0.6118(3) 0.0184(8) Uani 1 1 d . . . . .
H8 H 0.610368 0.358701 0.679396 0.022 Uiso 1 1 calc R . . . .
C19 C -0.0436(4) -0.1116(4) 0.2804(3) 0.0162(8) Uani 1 1 d . . . . .
H19A H 0.067805 -0.076177 0.325054 0.019 Uiso 1 1 calc R . . . .
H19B H -0.080792 -0.216680 0.250821 0.019 Uiso 1 1 calc R . . . .
C22 C -0.2315(4) -0.0803(4) 0.1199(3) 0.0172(8) Uani 1 1 d . . . . .
H22A H -0.273223 -0.184362 0.085580 0.021 Uiso 1 1 calc R . . . .
H22B H -0.247481 -0.022261 0.056258 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3517(4) 0.3235(3) 0.4953(3) 0.0124(7) Uani 1 1 d . . . . .
C5 C 0.3463(4) 0.4167(3) 0.5804(3) 0.0156(8) Uani 1 1 d . . . . .
H5 H 0.429811 0.454001 0.650804 0.019 Uiso 1 1 calc R . . . .
C21 C -0.3147(4) -0.0625(4) 0.2018(4) 0.0187(8) Uani 1 1 d . . . . .
H21A H -0.276888 0.042682 0.231517 0.022 Uiso 1 1 calc R . . . .
H21B H -0.426795 -0.097286 0.159137 0.022 Uiso 1 1 calc R . . . .
Cl1 Cl 0.32050(9) -0.01405(8) 0.16063(8) 0.01251(17) Uani 1 1 d . . . . .
H2A H -0.066(4) 0.122(3) 0.035(3) 0.008(10) Uiso 1 1 d . . . . .


_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 N1 2.070(3) . ?
Pt1 C1 1.970(3) . ?
Pt1 C12 1.987(3) . ?
Pt1 Cl1 2.4052(8) . ?
I1 C16 2.093(4) . ?
C2 C1 1.400(4) . ?
C2 C3 1.372(5) . ?
O1 C20 1.426(4) . ?
O1 C21 1.413(5) . ?
N1 C7 1.362(4) . ?
N1 C11 1.335(4) . ?
C7 C8 1.395(4) . ?
C7 C6 1.475(4) . ?
C1 C6 1.410(4) . ?
N3 C12 1.339(4) . ?
N3 C19 1.458(5) . ?
N3 C22 1.475(4) . ?
C17 C16 1.384(4) . ?
C17 C18 1.386(5) . ?
C4 C3 1.399(5) . ?
C4 C5 1.371(5) . ?
C10 C11 1.383(5) . ?
C10 C9 1.391(5) . ?
C12 N2 1.347(4) . ?
N2 C13 1.411(4) . ?
C20 C19 1.506(6) . ?
C14 C13 1.384(4) . ?
C14 C15 1.389(5) . ?
C16 C15 1.366(5) . ?
C18 C13 1.385(5) . ?
C9 C8 1.377(5) . ?
C22 C21 1.500(6) . ?
C6 C5 1.396(5) . ?

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
N1 Pt1 Cl1 94.00(8) . . ?
C1 Pt1 N1 81.09(12) . . ?
C1 Pt1 C12 93.24(13) . . ?
C1 Pt1 Cl1 175.09(9) . . ?
C12 Pt1 N1 172.13(14) . . ?
C12 Pt1 Cl1 91.66(10) . . ?
C3 C2 C1 122.1(3) . . ?
C21 O1 C20 109.7(3) . . ?
C7 N1 Pt1 114.6(2) . . ?
C11 N1 Pt1 125.1(2) . . ?
C11 N1 C7 120.0(3) . . ?
N1 C7 C8 120.6(3) . . ?
N1 C7 C6 113.6(3) . . ?
C8 C7 C6 125.8(3) . . ?
C2 C1 Pt1 128.6(3) . . ?
C2 C1 C6 116.3(3) . . ?
C6 C1 Pt1 115.1(2) . . ?
C12 N3 C19 122.7(3) . . ?
C12 N3 C22 127.4(3) . . ?
C19 N3 C22 109.2(3) . . ?
C16 C17 C18 119.6(3) . . ?
C5 C4 C3 118.8(4) . . ?
C11 C10 C9 118.7(3) . . ?
N3 C12 Pt1 118.0(2) . . ?
N3 C12 N2 116.3(3) . . ?
N2 C12 Pt1 125.7(2) . . ?
C12 N2 C13 131.1(3) . . ?
O1 C20 C19 111.3(3) . . ?
N1 C11 C10 121.9(3) . . ?
C13 C14 C15 120.2(3) . . ?
C2 C3 C4 120.8(3) . . ?
C17 C16 I1 120.3(3) . . ?
C15 C16 I1 120.5(3) . . ?
C15 C16 C17 119.2(3) . . ?
C13 C18 C17 121.6(3) . . ?
C14 C13 N2 125.3(3) . . ?
C14 C13 C18 118.1(3) . . ?
C18 C13 N2 116.6(3) . . ?
C8 C9 C10 119.8(3) . . ?
C16 C15 C14 121.3(3) . . ?
C9 C8 C7 119.1(4) . . ?
N3 C19 C20 110.0(3) . . ?
N3 C22 C21 109.2(3) . . ?
C1 C6 C7 115.4(3) . . ?
C5 C6 C7 123.1(3) . . ?
C5 C6 C1 121.5(3) . . ?
C4 C5 C6 120.6(3) . . ?
O1 C21 C22 112.6(3) . . ?

_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_5069_ksa526m
_database_code_depnum_ccdc_archive 'CCDC 2232168'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H24 Cl N3 O Pt), 1.6[CH2Cl2]'
_chemical_formula_sum            'C47.60 H51.20 Cl5.20 N6 O2 Pt2'
_chemical_formula_weight         1313.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H24 Cl1 N3 Pt1'
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'
Cl Cl 0.3639 0.7018 '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'
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      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                   19.2185(2)
_cell_length_b                   10.5181(2)
_cell_length_c                   26.3711(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2060(10)
_cell_angle_gamma                90
_cell_volume                     5322.37(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20458
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      69.8650
_cell_measurement_theta_min      2.7580
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    12.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2557
_exptl_crystal_size_max          0.22
_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  0.0594
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.485
_diffrn_reflns_theta_max         67.485
_diffrn_reflns_theta_min         2.773
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -20.00  25.00   0.50    3.00    --   38.95 -91.00 117.00   90
  2  ω     34.00  59.00   0.50    3.00    --   38.95 -91.00 117.00   50
  3  ω     53.00 104.00   0.50   13.00    --  100.00 -91.00 117.00  102
  4  ω    102.00 152.00   0.50   13.00    --  100.00  91.00-127.00  100
  5  ω   -101.00 -59.00   0.50    3.00    --  -38.95 -43.00 -90.00   84
  6  ω   -103.00 -25.00   0.50    3.00    --  -38.95 -21.00  90.00  156
  7  ω      6.00  31.00   0.50    3.00    --  -38.95  21.00 120.00   50
  8  ω    -57.00 -31.00   0.50    3.00    --  -38.95 -43.00 -90.00   52
  9  ω      0.00  25.00   0.50    3.00    --  -38.95  54.00-180.00   50
 10  ω    -50.00 -23.00   0.50    3.00    --  -38.95  32.00 -30.00   54
 11  ω    -20.00   6.00   0.50    3.00    --  -38.95  32.00 -30.00   52
 12  ω    -59.00 -26.00   0.50    3.00    --  -38.95  21.00 120.00   66
 13  ω    -70.00  20.00   0.50    3.00    --  -38.95  91.00-127.00  180
 14  ω    -45.00  -9.00   0.50    3.00    --  -38.95  54.00-180.00   72
 15  ω    -39.00  28.00   0.50    3.00    --  -38.95  77.00 -30.00  134
 16  ω     17.00  57.00   0.50    3.00    --   38.95  65.00 -30.00   80
 17  ω     70.00  95.00   0.50    3.00    --   38.95  65.00 -30.00   50
 18  ω     33.00  97.00   0.50    3.00    --   38.95-138.00  30.00  128
 19  ω    -27.00   5.00   0.50    3.00    --   38.95 -89.00-180.00   64
 20  ω     25.00  50.00   0.50    3.00    --   38.95 -89.00-180.00   50
 21  ω     21.00  46.00   0.50    3.00    --   38.95 -65.00  60.00   50
 22  ω     80.00 149.00   0.50   13.00    --  100.00  53.00 -90.00  138
 23  ω    132.00 157.00   0.50   13.00    --  100.00  30.00 -90.00   50
 24  ω    108.00 134.00   0.50   13.00    --  100.00  69.00 120.00   52
 25  ω     93.00 119.00   0.50   13.00    --  100.00  30.00 -90.00   52
 26  ω     69.00  95.00   0.50   13.00    --  100.00 -61.00  90.00   52
 27  ω     77.00 137.00   0.50   13.00    --  100.00 133.00-180.00  120
 28  ω     82.00 151.00   0.50   13.00    --  100.00  45.00-150.00  138
 29  ω     68.00  94.00   0.50   13.00    --  100.00 -53.00  90.00   52
 30  ω     79.00 111.00   0.50   13.00    --  100.00 -22.00  60.00   64
 31  ω     54.00  86.00   0.50   13.00    --  100.00 -77.00 120.00   64
 32  ω     36.00  78.00   0.50   13.00    --  100.00 -53.00 120.00   84
 33  ω     77.00 103.00   0.50   13.00    --  100.00 133.00 150.00   52
 34  ω    125.00 154.00   0.50   13.00    --  100.00 133.00 150.00   58
 35  ω    121.00 157.00   0.50   13.00    --  100.00  69.00 -60.00   72
 36  ω     34.00  72.00   0.50   13.00    --  100.00 -22.00  60.00   76
 37  ω     88.00 155.00   0.50   13.00    --  100.00  30.00  30.00  134
 38  ω     90.00 145.00   0.50   13.00    --  100.00  77.00-150.00  110
 39  ω     91.00 126.00   0.50   13.00    --  100.00 -77.00 -90.00   70
 40  ω     82.00 157.00   0.50   13.00    --  100.00  45.00   0.00  150
 41  ω    100.00 125.00   0.50   13.00    --  100.00 -69.00 120.00   50
 42  ω     88.00 113.00   0.50   13.00    --  100.00  69.00 -60.00   50
 43  ω     87.00 112.00   0.50   13.00    --  100.00 -86.00 120.00   50
 44  ω     95.00 123.00   0.50   13.00    --  100.00 133.00   0.00   56
 45  ω    128.00 153.00   0.50   13.00    --  100.00 133.00   0.00   50
 46  ω     36.00  62.00   0.50   13.00    --  100.00 -53.00  90.00   52
 47  ω     32.00  79.00   0.50   13.00    --  100.00 -86.00 120.00   94
 48  ω     88.00 122.00   0.50   13.00    --  100.00  37.00 150.00   68
 49  ω     45.00  94.00   0.50   13.00    --  100.00 -69.00 120.00   98
 50  ω     78.00 108.00   0.50   13.00    --  100.00-111.00-120.00   60
 51  ω     55.00 118.00   0.50   13.00    --  100.00 -45.00 120.00  126
 52  ω     81.00 141.00   0.50   13.00    --  100.00  22.00   0.00  120
 53  ω    -23.00   2.00   0.50    3.00    --   38.95 -91.00 117.00   50
 54  ω   -101.00 -60.00   0.50    3.00    --  -38.95 -43.00   0.00   82
 55  ω    -51.00  -5.00   0.50    3.00    --  -38.95  32.00-150.00   92
 56  ω    -51.00 -22.00   0.50    3.00    --  -38.95 -43.00   0.00   58
 57  ω      5.00  30.00   0.50    3.00    --  -38.95  32.00-150.00   50
 58  ω     64.00  90.00   0.50    3.00    --   38.95  32.00-120.00   52
 59  ω     41.00  67.00   0.50    3.00    --   38.95  43.00   0.00   52
 60  ω     71.00  97.00   0.50   13.00    --  100.00 -86.00  90.00   52
 61  ω     79.00 117.00   0.50   13.00    --  100.00-133.00 120.00   76
 62  ω     50.00  91.00   0.50   13.00    --  100.00-111.00 -60.00   82
 63  ω     78.00 130.00   0.50   13.00    --  100.00 -15.00-150.00  104
 64  ω     76.00 102.00   0.50   13.00    --  100.00  67.00-168.35   52
 65  ω     91.00 117.00   0.50   13.00    --  100.00-133.00-120.00   52
 66  ω    105.00 130.00   0.50   13.00    --  100.00 -86.00  90.00   50
 67  ω     90.00 115.00   0.50   13.00    --  100.00  30.00 -30.00   50
 68  ω     63.00 105.00   0.50   13.00    --  100.00 -77.00-180.00   84
 69  ω     99.00 157.00   0.50   13.00    --  100.00  37.00 -60.00  116
 70  ω     33.00  74.00   0.50   13.00    --  100.00 -37.00-180.00   82
 71  ω    132.00 157.00   0.50   13.00    --  100.00  53.00 -30.00   50
 72  ω     39.00  65.00   0.50   13.00    --  100.00-133.00-180.00   52
 73  ω     92.00 118.00   0.50   13.00    --  100.00-133.00-180.00   52
 74  ω     68.00 111.00   0.50   13.00    --  100.00-133.00  90.00   86
 75  ω     41.00  67.00   0.50   13.00    --  100.00 -15.00  90.00   52
 76  ω     91.00 116.00   0.50   13.00    --  100.00 -15.00  90.00   50
;
_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      -0.0329232000
_diffrn_orient_matrix_UB_12      0.1332671000
_diffrn_orient_matrix_UB_13      -0.0051267000
_diffrn_orient_matrix_UB_21      -0.0262057000
_diffrn_orient_matrix_UB_22      -0.0116490000
_diffrn_orient_matrix_UB_23      0.0539646000
_diffrn_orient_matrix_UB_31      0.0683905000
_diffrn_orient_matrix_UB_32      0.0596147000
_diffrn_orient_matrix_UB_33      0.0220023000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8436
_reflns_number_total             9586
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.243
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9586
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.043
_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)+(0.0685P)²+5.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.67 with sigma of 0.002
 N5-H5A
 0.67 with sigma of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C23(H23A,H23B), C22(H22A,H22B), C21(H21A,H21B), C44(H44A,
 H44B), C46(H46A,H46B), C43(H43A,H43B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C34(H34), C41(H41), C2(H2A), C37(H37), C18(H18), C10(H10),
  C40(H40), C28(H28), C3(H3), C17(H17), C31(H31), C38(H38), C11(H11), C27(H27),
 C8(H8), C33(H33), C9(H9), C25(H25), C5(H5), C26(H26), C32(H32), C4(H4)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.34639(2) 0.59871(2) 0.41255(2) 0.03723(9) Uani 1 1 d . . . . .
Pt2 Pt 0.45167(2) 0.61828(2) 0.12136(2) 0.03866(9) Uani 1 1 d . . . . .
Cl1 Cl 0.22928(7) 0.57594(14) 0.44042(5) 0.0460(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40145(8) 0.52280(15) 0.19436(5) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.2850(2) 0.8990(4) 0.26201(15) 0.0484(10) Uani 1 1 d . . . . .
N1 N 0.3907(3) 0.6206(4) 0.48564(18) 0.0419(11) Uani 1 1 d . . . . .
N3 N 0.2745(3) 0.6693(5) 0.31635(17) 0.0449(11) Uani 1 1 d . . . . .
N4 N 0.5195(2) 0.4704(5) 0.11040(18) 0.0420(10) Uani 1 1 d . . . . .
O2 O 0.4900(2) 1.0809(5) 0.20092(19) 0.0588(11) Uani 1 1 d . . . . .
N2 N 0.3304(3) 0.4770(5) 0.31264(19) 0.0413(10) Uani 1 1 d D . . . .
N5 N 0.3371(2) 0.7959(5) 0.09793(18) 0.0413(10) Uani 1 1 d D . . . .
N6 N 0.4178(3) 0.8684(5) 0.1585(2) 0.0514(12) Uani 1 1 d . . . . .
C36 C 0.3013(3) 0.7078(6) 0.06448(19) 0.0396(12) Uani 1 1 d . . . . .
C24 C 0.4964(3) 0.6841(6) 0.0600(2) 0.0451(13) Uani 1 1 d . . . . .
C16 C 0.4262(3) 0.1349(6) 0.3631(2) 0.0447(13) Uani 1 1 d . . . . .
C14 C 0.4124(3) 0.3031(6) 0.3017(2) 0.0444(13) Uani 1 1 d . . . . .
H14 H 0.424557 0.340408 0.270589 0.053 Uiso 1 1 calc R U . . .
C1 C 0.4435(3) 0.6382(6) 0.3953(2) 0.0432(12) Uani 1 1 d . . . . .
C7 C 0.4597(3) 0.6529(6) 0.4874(2) 0.0455(13) Uani 1 1 d . . . . .
C15 C 0.4424(3) 0.1903(6) 0.3178(2) 0.0446(13) Uani 1 1 d . . . . .
H15 H 0.474955 0.149730 0.297258 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3635(3) 0.3632(5) 0.3317(2) 0.0360(11) Uani 1 1 d . . . . .
C20 C 0.2624(3) 0.7926(6) 0.3399(2) 0.0480(14) Uani 1 1 d . . . . .
H20A H 0.275904 0.788269 0.376678 0.058 Uiso 1 1 calc R U . . .
H20B H 0.212297 0.814255 0.336023 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3948(3) 0.7762(5) 0.1271(2) 0.0393(11) Uani 1 1 d . . . . .
C34 C 0.5297(3) 0.3658(6) 0.1397(3) 0.0524(15) Uani 1 1 d . . . . .
H34 H 0.501754 0.355278 0.168016 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2549(3) 0.6757(6) 0.2621(2) 0.0432(12) Uani 1 1 d . . . . .
H23A H 0.204521 0.694110 0.256912 0.052 Uiso 1 1 calc R U . . .
H23B H 0.264396 0.593116 0.245826 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2696(3) 0.7536(6) 0.0199(2) 0.0421(12) Uani 1 1 d . . . . .
H41 H 0.274689 0.840525 0.010980 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2226(3) 0.5465(7) -0.0005(2) 0.0510(15) Uani 1 1 d . . . . .
C2 C 0.4702(3) 0.6470(6) 0.3472(2) 0.0499(14) Uani 1 1 d . . . . .
H2A H 0.441296 0.627314 0.317868 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2926(3) 0.5801(6) 0.0775(2) 0.0434(12) Uani 1 1 d . . . . .
H37 H 0.312946 0.547616 0.108490 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3133(3) 0.5795(5) 0.3400(2) 0.0377(11) Uani 1 1 d . . . . .
C29 C 0.5454(3) 0.6009(6) 0.0409(2) 0.0465(14) Uani 1 1 d . . . . .
C18 C 0.3449(3) 0.3066(5) 0.3761(2) 0.0382(11) Uani 1 1 d . . . . .
H18 H 0.311028 0.345036 0.396083 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3932(4) 0.6117(6) 0.5754(2) 0.0532(16) Uani 1 1 d . . . . .
H10 H 0.369227 0.598683 0.605581 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2303(3) 0.6725(7) -0.0120(2) 0.0473(14) Uani 1 1 d . . . . .
H40 H 0.208338 0.705224 -0.042397 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5810(3) 0.6318(7) -0.0026(2) 0.0544(16) Uani 1 1 d . . . . .
H28 H 0.614125 0.574114 -0.014889 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2963(3) 0.7784(6) 0.2386(2) 0.0441(13) Uani 1 1 d . . . . .
H22A H 0.346434 0.756886 0.242178 0.053 Uiso 1 1 calc R U . . .
H22B H 0.282723 0.784033 0.201860 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4888(3) 0.6682(6) 0.4378(2) 0.0471(13) Uani 1 1 d . . . . .
C3 C 0.5397(3) 0.6849(7) 0.3418(3) 0.0587(16) Uani 1 1 d . . . . .
H3 H 0.557391 0.688619 0.308920 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3763(3) 0.1928(5) 0.3915(2) 0.0412(12) Uani 1 1 d . . . . .
H17 H 0.363364 0.153785 0.422024 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3046(4) 0.8935(6) 0.3153(2) 0.0510(15) Uani 1 1 d . . . . .
H21A H 0.296220 0.976988 0.331196 0.061 Uiso 1 1 calc R U . . .
H21B H 0.354871 0.873559 0.320245 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6078(4) 0.3910(6) 0.0574(3) 0.0553(16) Uani 1 1 d . . . . .
H31 H 0.634488 0.400263 0.028382 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2539(3) 0.5014(6) 0.0443(2) 0.0473(13) Uani 1 1 d . . . . .
H38 H 0.248894 0.414160 0.052760 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5587(3) 0.4832(6) 0.0688(2) 0.0481(13) Uani 1 1 d . . . . .
C11 C 0.3586(4) 0.5997(6) 0.5284(2) 0.0474(14) Uani 1 1 d . . . . .
H11 H 0.310860 0.575979 0.526448 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5678(3) 0.7463(7) -0.0276(3) 0.0601(17) Uani 1 1 d . . . . .
H27 H 0.591857 0.767168 -0.057015 0.072 Uiso 1 1 calc R U . . .
C8 C 0.4959(4) 0.6639(7) 0.5348(3) 0.0584(16) Uani 1 1 d . . . . .
H8 H 0.543880 0.686216 0.536708 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5778(3) 0.2754(7) 0.1310(3) 0.0596(16) Uani 1 1 d . . . . .
H33 H 0.584676 0.205277 0.153397 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4624(4) 0.6425(7) 0.5780(3) 0.0636(19) Uani 1 1 d . . . . .
H9 H 0.487169 0.649076 0.610086 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4842(3) 0.7990(6) 0.0337(2) 0.0490(14) Uani 1 1 d . . . . .
H25 H 0.451101 0.857436 0.045432 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4624(3) 0.0140(6) 0.3822(3) 0.0584(16) Uani 1 1 d . . . . .
H19A H 0.478396 -0.034299 0.353295 0.088 Uiso 1 1 calc R U . . .
H19B H 0.429673 -0.037805 0.400542 0.088 Uiso 1 1 calc R U . . .
H19C H 0.502492 0.036259 0.405103 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5226(4) 0.9638(9) 0.1894(4) 0.078(2) Uani 1 1 d . . . . .
H44A H 0.564184 0.952489 0.212883 0.093 Uiso 1 1 calc R U . . .
H44B H 0.538820 0.968494 0.154489 0.093 Uiso 1 1 calc R U . . .
C5 C 0.5567(3) 0.7077(7) 0.4311(3) 0.0582(16) Uani 1 1 d . . . . .
H5 H 0.586038 0.729197 0.459951 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5200(4) 0.8287(7) -0.0095(3) 0.0581(16) Uani 1 1 d . . . . .
H26 H 0.510970 0.907155 -0.026494 0.070 Uiso 1 1 calc R U . . .
C46 C 0.3815(4) 0.9903(7) 0.1677(3) 0.0643(19) Uani 1 1 d . . . . .
H46A H 0.342075 1.001058 0.142315 0.077 Uiso 1 1 calc R U . . .
H46B H 0.362545 0.988716 0.201880 0.077 Uiso 1 1 calc R U . . .
C32 C 0.6170(4) 0.2878(7) 0.0882(3) 0.0634(18) Uani 1 1 d . . . . .
H32 H 0.650000 0.224290 0.080652 0.076 Uiso 1 1 calc R U . . .
C43 C 0.4789(4) 0.8553(7) 0.1931(3) 0.0661(19) Uani 1 1 d . . . . .
H43A H 0.464303 0.846613 0.228299 0.079 Uiso 1 1 calc R U . . .
H43B H 0.504991 0.777777 0.184488 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5823(3) 0.7164(7) 0.3835(3) 0.0629(17) Uani 1 1 d . . . . .
H4 H 0.628755 0.743821 0.379512 0.075 Uiso 1 1 calc R U . . .
C45 C 0.4289(4) 1.0952(8) 0.1644(3) 0.0673(19) Uani 1 1 d . . . . .
H45A H 0.404322 1.175351 0.171610 0.081 Uiso 1 1 calc R U . . .
H45B H 0.445046 1.100347 0.129496 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1787(4) 0.4588(8) -0.0349(3) 0.0680(19) Uani 1 1 d . . . . .
H42A H 0.131810 0.494491 -0.040526 0.102 Uiso 1 1 calc R U . . .
H42B H 0.175679 0.375060 -0.018871 0.102 Uiso 1 1 calc R U . . .
H42C H 0.200260 0.450086 -0.067542 0.102 Uiso 1 1 calc R U . . .
H2 H 0.328(5) 0.488(8) 0.2876(6) 0.07(3) Uiso 1 1 d D . . . .
H5A H 0.323(3) 0.854(2) 0.097(2) 0.025(17) Uiso 1 1 d D . . . .


_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 2.4182(14) . ?
Pt1 N1 2.076(5) . ?
Pt1 C1 1.989(6) . ?
Pt1 C12 1.991(5) . ?
Pt2 Cl2 2.4195(13) . ?
Pt2 N4 2.060(5) . ?
Pt2 C24 1.998(6) . ?
Pt2 C35 1.999(5) . ?
O1 C22 1.433(7) . ?
O1 C21 1.436(7) . ?
N1 C7 1.366(8) . ?
N1 C11 1.334(8) . ?
N3 C20 1.462(7) . ?
N3 C23 1.461(7) . ?
N3 C12 1.337(7) . ?
N4 C34 1.353(8) . ?
N4 C30 1.372(7) . ?
O2 C44 1.422(10) . ?
O2 C45 1.483(9) . ?
N2 C13 1.434(7) . ?
N2 C12 1.348(7) . ?
N2 H2 0.670(2) . ?
N5 C36 1.429(7) . ?
N5 C35 1.330(7) . ?
N5 H5A 0.670(2) . ?
N6 C35 1.334(8) . ?
N6 C46 1.486(9) . ?
N6 C43 1.453(8) . ?
C36 C41 1.380(8) . ?
C36 C37 1.398(8) . ?
C24 C29 1.400(9) . ?
C24 C25 1.406(8) . ?
C16 C15 1.383(9) . ?
C16 C17 1.389(9) . ?
C16 C19 1.521(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(9) . ?
C14 C13 1.412(8) . ?
C1 C2 1.398(9) . ?
C1 C6 1.416(8) . ?
C7 C6 1.461(9) . ?
C7 C8 1.402(8) . ?
C15 H15 0.9500 . ?
C13 C18 1.378(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.354(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.496(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.391(8) . ?
C39 C40 1.369(10) . ?
C39 C38 1.382(9) . ?
C39 C42 1.516(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.408(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(8) . ?
C29 C28 1.406(8) . ?
C29 C30 1.456(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(9) . ?
C10 C9 1.368(11) . ?
C40 H40 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.390(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C6 C5 1.389(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(10) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.396(9) . ?
C31 C32 1.362(10) . ?
C38 H38 0.9500 . ?
C11 H11 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.369(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.397(10) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.397(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.423(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(10) . ?
C26 H26 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.436(11) . ?
C32 H32 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C4 H4 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
N1 Pt1 Cl1 93.98(15) . . ?
C1 Pt1 Cl1 172.39(18) . . ?
C1 Pt1 N1 81.3(2) . . ?
C1 Pt1 C12 93.1(2) . . ?
C12 Pt1 Cl1 91.67(16) . . ?
C12 Pt1 N1 174.3(2) . . ?
N4 Pt2 Cl2 94.70(13) . . ?
C24 Pt2 Cl2 175.60(18) . . ?
C24 Pt2 N4 81.0(2) . . ?
C24 Pt2 C35 92.0(2) . . ?
C35 Pt2 Cl2 92.35(16) . . ?
C35 Pt2 N4 172.3(2) . . ?
C22 O1 C21 110.4(4) . . ?
C7 N1 Pt1 113.9(4) . . ?
C11 N1 Pt1 125.6(4) . . ?
C11 N1 C7 120.4(5) . . ?
C23 N3 C20 109.7(4) . . ?
C12 N3 C20 121.7(5) . . ?
C12 N3 C23 126.6(5) . . ?
C34 N4 Pt2 127.4(4) . . ?
C34 N4 C30 117.9(5) . . ?
C30 N4 Pt2 114.8(4) . . ?
C44 O2 C45 107.0(5) . . ?
C13 N2 H2 120(8) . . ?
C12 N2 C13 126.6(5) . . ?
C12 N2 H2 113(8) . . ?
C36 N5 H5A 113(5) . . ?
C35 N5 C36 127.8(5) . . ?
C35 N5 H5A 119(5) . . ?
C35 N6 C46 126.0(5) . . ?
C35 N6 C43 123.3(5) . . ?
C43 N6 C46 110.4(5) . . ?
C41 C36 N5 118.2(5) . . ?
C41 C36 C37 119.4(5) . . ?
C37 C36 N5 122.1(5) . . ?
C29 C24 Pt2 113.7(4) . . ?
C29 C24 C25 117.1(5) . . ?
C25 C24 Pt2 129.1(4) . . ?
C15 C16 C17 118.5(5) . . ?
C15 C16 C19 121.2(6) . . ?
C17 C16 C19 120.4(6) . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C2 C1 Pt1 128.3(4) . . ?
C2 C1 C6 117.5(5) . . ?
C6 C1 Pt1 114.1(4) . . ?
N1 C7 C6 114.7(5) . . ?
N1 C7 C8 118.9(6) . . ?
C8 C7 C6 126.4(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15 119.4 . . ?
C14 C13 N2 118.3(5) . . ?
C18 C13 N2 121.9(5) . . ?
C18 C13 C14 119.7(5) . . ?
N3 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
N3 C20 C21 109.9(5) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
N5 C35 Pt2 121.9(4) . . ?
N5 C35 N6 118.8(5) . . ?
N6 C35 Pt2 119.2(4) . . ?
N4 C34 H34 118.2 . . ?
N4 C34 C33 123.5(6) . . ?
C33 C34 H34 118.2 . . ?
N3 C23 H23A 109.9 . . ?
N3 C23 H23B 109.9 . . ?
N3 C23 C22 109.0(5) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 119.9(6) . . ?
C40 C41 H41 120.0 . . ?
C40 C39 C38 118.3(6) . . ?
C40 C39 C42 121.4(6) . . ?
C38 C39 C42 120.3(7) . . ?
C1 C2 H2A 119.7 . . ?
C1 C2 C3 120.6(6) . . ?
C3 C2 H2A 119.7 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
N3 C12 Pt1 121.1(4) . . ?
N3 C12 N2 117.4(5) . . ?
N2 C12 Pt1 121.5(4) . . ?
C24 C29 C28 121.1(6) . . ?
C24 C29 C30 117.0(5) . . ?
C28 C29 C30 121.9(6) . . ?
C13 C18 H18 120.3 . . ?
C13 C18 C17 119.3(5) . . ?
C17 C18 H18 120.3 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(7) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.5(6) . . ?
C39 C40 H40 119.2 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(6) . . ?
C27 C28 H28 119.9 . . ?
O1 C22 C23 111.3(5) . . ?
O1 C22 H22A 109.4 . . ?
O1 C22 H22B 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C1 C6 C7 115.7(5) . . ?
C5 C6 C1 120.4(6) . . ?
C5 C6 C7 123.9(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
O1 C21 C20 109.4(5) . . ?
O1 C21 H21A 109.8 . . ?
O1 C21 H21B 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.4(6) . . ?
C39 C38 C37 121.8(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N4 C30 C29 113.4(5) . . ?
N4 C30 C31 120.8(6) . . ?
C31 C30 C29 125.7(6) . . ?
N1 C11 C10 121.6(6) . . ?
N1 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C34 C33 H33 120.8 . . ?
C34 C33 C32 118.4(6) . . ?
C32 C33 H33 120.8 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(6) . . ?
C26 C25 H25 119.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C44 H44A 108.7 . . ?
O2 C44 H44B 108.7 . . ?
O2 C44 C43 114.3(7) . . ?
H44A C44 H44B 107.6 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.3 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N6 C46 H46A 109.6 . . ?
N6 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C45 C46 N6 110.4(6) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
N6 C43 H43A 109.7 . . ?
N6 C43 H43B 109.7 . . ?
C44 C43 N6 110.0(6) . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O2 C45 H45A 109.4 . . ?
O2 C45 H45B 109.4 . . ?
C46 C45 O2 111.4(6) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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 N1 C7 C6 1.1(6) . . . . ?
Pt1 N1 C7 C8 -176.8(5) . . . . ?
Pt1 N1 C11 C10 177.2(4) . . . . ?
Pt1 C1 C2 C3 175.5(5) . . . . ?
Pt1 C1 C6 C7 6.1(7) . . . . ?
Pt1 C1 C6 C5 -174.8(5) . . . . ?
Pt2 N4 C34 C33 -177.0(5) . . . . ?
Pt2 N4 C30 C29 1.0(7) . . . . ?
Pt2 N4 C30 C31 178.8(5) . . . . ?
Pt2 C24 C29 C28 179.1(5) . . . . ?
Pt2 C24 C29 C30 -2.4(7) . . . . ?
Pt2 C24 C25 C26 -179.0(5) . . . . ?
N1 C7 C6 C1 -4.7(8) . . . . ?
N1 C7 C6 C5 176.2(6) . . . . ?
N1 C7 C8 C9 0.0(10) . . . . ?
N3 C20 C21 O1 59.2(6) . . . . ?
N3 C23 C22 O1 -58.2(6) . . . . ?
N4 C34 C33 C32 -2.7(11) . . . . ?
O2 C44 C43 N6 59.2(9) . . . . ?
N2 C13 C18 C17 176.7(5) . . . . ?
N5 C36 C41 C40 -175.6(5) . . . . ?
N5 C36 C37 C38 176.4(5) . . . . ?
N6 C46 C45 O2 -57.5(8) . . . . ?
C36 N5 C35 Pt2 9.1(8) . . . . ?
C36 N5 C35 N6 -175.5(5) . . . . ?
C36 C41 C40 C39 -0.7(8) . . . . ?
C36 C37 C38 C39 -1.4(8) . . . . ?
C24 C29 C28 C27 -0.2(10) . . . . ?
C24 C29 C30 N4 0.9(8) . . . . ?
C24 C29 C30 C31 -176.8(6) . . . . ?
C24 C25 C26 C27 0.3(11) . . . . ?
C14 C13 C18 C17 1.9(8) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C1 C6 C5 C4 -1.3(11) . . . . ?
C7 N1 C11 C10 1.0(9) . . . . ?
C7 C6 C5 C4 177.7(7) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C15 C16 C17 C18 -2.5(8) . . . . ?
C15 C14 C13 N2 -176.7(5) . . . . ?
C15 C14 C13 C18 -1.7(8) . . . . ?
C13 N2 C12 Pt1 10.0(8) . . . . ?
C13 N2 C12 N3 -171.4(5) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C13 C18 C17 C16 0.2(8) . . . . ?
C20 N3 C23 C22 57.9(6) . . . . ?
C20 N3 C12 Pt1 8.4(8) . . . . ?
C20 N3 C12 N2 -170.1(5) . . . . ?
C35 N5 C36 C41 -145.0(6) . . . . ?
C35 N5 C36 C37 40.4(8) . . . . ?
C35 N6 C46 C45 -131.7(7) . . . . ?
C35 N6 C43 C44 132.4(7) . . . . ?
C34 N4 C30 C29 -178.0(6) . . . . ?
C34 N4 C30 C31 -0.1(9) . . . . ?
C34 C33 C32 C31 2.0(12) . . . . ?
C23 N3 C20 C21 -59.1(6) . . . . ?
C23 N3 C12 Pt1 171.0(4) . . . . ?
C23 N3 C12 N2 -7.5(9) . . . . ?
C41 C36 C37 C38 1.9(8) . . . . ?
C2 C1 C6 C7 -177.6(6) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
C2 C3 C4 C5 1.5(11) . . . . ?
C37 C36 C41 C40 -0.9(7) . . . . ?
C12 N3 C20 C21 106.1(6) . . . . ?
C12 N3 C23 C22 -106.5(6) . . . . ?
C12 N2 C13 C14 -143.1(6) . . . . ?
C12 N2 C13 C18 42.0(8) . . . . ?
C29 C24 C25 C26 -0.4(9) . . . . ?
C29 C28 C27 C26 0.1(11) . . . . ?
C40 C39 C38 C37 -0.1(8) . . . . ?
C28 C29 C30 N4 179.4(6) . . . . ?
C28 C29 C30 C31 1.7(10) . . . . ?
C28 C27 C26 C25 -0.1(11) . . . . ?
C22 O1 C21 C20 -58.9(6) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
C6 C7 C8 C9 -177.6(7) . . . . ?
C6 C5 C4 C3 -0.2(12) . . . . ?
C17 C16 C15 C14 2.7(8) . . . . ?
C21 O1 C22 C23 59.3(6) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C30 N4 C34 C33 1.8(10) . . . . ?
C30 C29 C28 C27 -178.6(6) . . . . ?
C30 C31 C32 C33 -0.4(12) . . . . ?
C11 N1 C7 C6 177.7(5) . . . . ?
C11 N1 C7 C8 -0.2(9) . . . . ?
C11 C10 C9 C8 1.5(11) . . . . ?
C8 C7 C6 C1 173.0(6) . . . . ?
C8 C7 C6 C5 -6.1(11) . . . . ?
C9 C10 C11 N1 -1.7(10) . . . . ?
C25 C24 C29 C28 0.4(9) . . . . ?
C25 C24 C29 C30 178.9(6) . . . . ?
C19 C16 C15 C14 -176.6(5) . . . . ?
C19 C16 C17 C18 176.8(5) . . . . ?
C44 O2 C45 C46 58.2(8) . . . . ?
C46 N6 C35 Pt2 -179.0(5) . . . . ?
C46 N6 C35 N5 5.6(9) . . . . ?
C46 N6 C43 C44 -54.2(9) . . . . ?
C32 C31 C30 N4 -0.5(11) . . . . ?
C32 C31 C30 C29 177.1(7) . . . . ?
C43 N6 C35 Pt2 -6.6(9) . . . . ?
C43 N6 C35 N5 177.9(6) . . . . ?
C43 N6 C46 C45 55.1(8) . . . . ?
C45 O2 C44 C43 -59.4(9) . . . . ?
C42 C39 C40 C41 178.9(5) . . . . ?
C42 C39 C38 C37 -177.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 274 electrons were 
found in a volume of 1476Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.6[CH2Cl2] per Formula Unit which account for 
269 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.346 0.250 708.8 137.0 '3.2 dichloromethane'
2 0.250 -0.004 0.750 708.8 137.0 '3.2 dichloromethane'
3 0.000 0.500 0.000 28.6 0.0 ?
4 0.500 0.000 0.500 28.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 5.052
_oxdiff_exptl_absorpt_empirical_full_min 0.694
####################################################################### 
# 
# 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_15400_ksa524_m
_database_code_depnum_ccdc_archive 'CCDC 2232169'
loop_
_audit_author_name
_audit_author_address
'Maria Kashina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2023-02-03 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 Cl N4 O Pt'
_chemical_formula_sum            'C24 H27 Cl N4 O Pt'
_chemical_formula_weight         618.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H27 Cl1 N4 Pt1'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.05120(15)
_cell_length_b                   11.10207(8)
_cell_length_c                   24.15392(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.6964(6)
_cell_angle_gamma                90
_cell_volume                     5328.47(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22126
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      70.2810
_cell_measurement_theta_min      2.6710
_shelx_estimated_absorpt_T_max   0.475
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    10.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.22
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.997
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  16.00   0.50    0.20    --  -38.82  49.00 171.00   64
  2  ω    -61.00 -35.00   0.50    0.20    --  -38.82 -49.00  24.00   52
  3  ω   -101.00 -73.00   0.50    0.20    --  -38.82 -49.00  24.00   56
  4  ω     83.00 116.00   0.50    0.50    --  100.00 -49.00  24.00   66
  5  ω     35.00  79.00   0.50    0.50    --  100.00 -49.00  24.00   88
  6  ω     96.00 141.00   0.50    0.50    --  100.00  49.00 171.00   90
  7  ω     -5.00  31.00   0.50    0.20    --  -38.82  21.00-180.00   72
  8  ω    -37.00 -12.00   0.50    0.20    --  -38.82  21.00-180.00   50
  9  ω   -106.00 -61.00   0.50    0.20    --  -38.82 -32.00  30.00   90
 10  ω    -57.00 -31.00   0.50    0.20    --  -38.82 -32.00  30.00   52
 11  ω   -102.00 -24.00   0.50    0.20    --  -38.82 -54.00 -60.00  156
 12  ω    -97.00 -21.00   0.50    0.20    --  -38.82 -54.00-150.00  152
 13  ω    -47.00 -21.00   0.50    0.20    --  -38.82 -21.00  60.00   52
 14  ω   -109.00 -63.00   0.50    0.20    --  -38.82 -21.00  60.00   92
 15  ω    -24.00   1.00   0.50    0.20    --   38.82 -32.00-120.00   50
 16  ω     52.00 108.00   0.50    0.20    --   38.82  32.00   0.00  112
 17  ω     -7.00  18.00   0.50    0.20    --   38.82 -89.00-150.00   50
 18  ω    -22.00  48.00   0.50    0.20    --   38.82 -32.00-150.00  140
 19  ω     77.00 102.00   0.50    0.20    --   38.82  49.00 171.00   50
 20  ω     -2.00  46.00   0.50    0.20    --   38.82 -49.00  24.00   96
 21  ω     33.00  58.00   0.50    0.20    --   38.82  49.00 171.00   50
 22  ω     34.00  68.00   0.50    0.20    --   38.82 -89.00-150.00   68
 23  ω     46.00  90.00   0.50    0.50    --  100.00 -53.00   0.00   88
 24  ω    108.00 134.00   0.50    0.50    --  100.00  30.00 150.00   52
 25  ω     26.00  52.00   0.50    0.50    --  100.00 -93.00-150.00   52
 26  ω     50.00 118.00   0.50    0.50    --  100.00 -61.00-150.00  136
 27  ω     70.00 101.00   0.50    0.50    --  100.00  15.00  60.00   62
 28  ω     29.00  67.00   0.50    0.50    --  100.00 -22.00 -30.00   76
 29  ω     82.00 134.00   0.50    0.50    --  100.00  45.00-150.00  104
 30  ω     52.00 114.00   0.50    0.50    --  100.00 -30.00  30.00  124
 31  ω    108.00 157.00   0.50    0.50    --  100.00  15.00  60.00   98
 32  ω     57.00 102.00   0.50    0.50    --  100.00-133.00   0.00   90
 33  ω    132.00 157.00   0.50    0.50    --  100.00  61.00 -60.00   50
 34  ω     78.00 127.00   0.50    0.50    --  100.00  61.00 -60.00   98
 35  ω     85.00 111.00   0.50    0.50    --  100.00  22.00 -30.00   52
 36  ω     86.00 131.00   0.50    0.50    --  100.00  22.00 120.00   90
 37  ω     30.00  56.00   0.50    0.50    --  100.00 -93.00 -60.00   52
 38  ω     69.00 156.00   0.50    0.50    --  100.00   7.00 -30.00  174
 39  ω     66.00 112.00   0.50    0.50    --  100.00 -30.00-180.00   92
 40  ω    104.00 151.00   0.50    0.50    --  100.00  30.00-150.00   94
 41  ω     76.00 125.00   0.50    0.50    --  100.00 -69.00 120.00   98
 42  ω     94.00 151.00   0.50    0.50    --  100.00  53.00-120.00  114
 43  ω     84.00 143.00   0.50    0.50    --  100.00  77.00  90.00  118
 44  ω     86.00 129.00   0.50    0.50    --  100.00  37.00-120.00   86
 45  ω     59.00  85.00   0.50    0.50    --  100.00 -22.00-180.00   52
 46  ω     39.00 101.00   0.50    0.50    --  100.00-133.00  30.00  124
 47  ω    -40.00 -14.00   0.50    0.20    --  -38.82  49.00 171.00   52
 48  ω    -75.00 -49.00   0.50    0.20    --  -38.82 -43.00-120.00   52
 49  ω    -11.00  15.00   0.50    0.20    --  -38.82  32.00  30.00   52
 50  ω    -70.00 -45.00   0.50    0.20    --  -38.82 104.00 150.00   50
 51  ω      1.00  12.50   0.50    0.20    --  -38.82  49.00 171.00   23
;
_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      -0.0771639000
_diffrn_orient_matrix_UB_12      0.0113969000
_diffrn_orient_matrix_UB_13      -0.0112723000
_diffrn_orient_matrix_UB_21      -0.0064227000
_diffrn_orient_matrix_UB_22      -0.0829925000
_diffrn_orient_matrix_UB_23      0.0501270000
_diffrn_orient_matrix_UB_31      0.0032051000
_diffrn_orient_matrix_UB_32      0.1107491000
_diffrn_orient_matrix_UB_33      0.0387432000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9073
_reflns_number_total             9492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.552
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.054
_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)+(0.0334P)²+16.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0782
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C48(H48A,
 H48B), C47(H47A,H47B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C42(H42), C3(H3), C11(H11), C18(H18), C41(H41), C14(H14), C2(H2A),
 C17(H17), C5(H5), C9(H9), C35(H35), C4(H4), C10(H10), C39(H39), C8(H8),
 C38(H38), C29(H29), C26(H26), C27(H27), C32(H32), C34(H34), C28(H28), C33(H33)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C43(H43A,H43B,H43C), C19(H19A,H19B,H19C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.82688(2) 0.59345(2) 0.43334(2) 0.01621(6) Uani 1 1 d . . . . .
Pt2 Pt 0.54198(2) 0.14554(2) 0.36765(2) 0.02379(6) Uani 1 1 d . . . . .
Cl1 Cl 0.71124(5) 0.57374(9) 0.45059(4) 0.0219(2) Uani 1 1 d . . . . .
Cl2 Cl 0.58281(7) 0.07104(11) 0.28488(5) 0.0394(3) Uani 1 1 d . . . . .
O1 O 0.77862(16) 0.9057(3) 0.27162(12) 0.0217(6) Uani 1 1 d . . . . .
N2 N 0.81656(18) 0.4939(3) 0.32119(16) 0.0198(7) Uani 1 1 d . . . . .
N3 N 0.76688(18) 0.6788(3) 0.32330(14) 0.0196(7) Uani 1 1 d . . . . .
O2 O 0.50674(18) 0.5903(3) 0.28156(15) 0.0335(8) Uani 1 1 d . . . . .
N6 N 0.6516(2) 0.3141(4) 0.40058(16) 0.0244(8) Uani 1 1 d . . . . .
N1 N 0.86634(18) 0.5929(3) 0.51737(14) 0.0188(7) Uani 1 1 d . . . . .
N4 N 0.93708(19) 0.0478(3) 0.38792(16) 0.0261(8) Uani 1 1 d . . . . .
N7 N 0.5770(2) 0.3822(3) 0.32806(16) 0.0260(8) Uani 1 1 d . . . . .
N5 N 0.4813(2) -0.0033(3) 0.37642(16) 0.0266(8) Uani 1 1 d . . . . .
C36 C 0.5960(2) 0.2954(4) 0.36504(18) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.9330(2) 0.6175(4) 0.52721(18) 0.0208(9) Uani 1 1 d . . . . .
C6 C 0.9648(2) 0.6427(4) 0.47700(18) 0.0209(9) Uani 1 1 d . . . . .
C15 C 0.9240(2) 0.2225(4) 0.32577(17) 0.0215(9) Uani 1 1 d . . . . .
H15 H 0.955161 0.189900 0.304688 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8001(2) 0.5879(3) 0.35147(18) 0.0181(8) Uani 1 1 d . . . . .
C1 C 0.9220(2) 0.6329(4) 0.42577(17) 0.0189(8) Uani 1 1 d . . . . .
C42 C 0.7119(2) 0.2664(4) 0.49235(19) 0.0250(9) Uani 1 1 d . . . . .
H42 H 0.705784 0.345863 0.502735 0.030 Uiso 1 1 calc R U . . .
C3 C 1.0166(2) 0.6918(4) 0.37907(19) 0.0268(10) Uani 1 1 d . . . . .
H3 H 1.033965 0.709660 0.346197 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8480(2) 0.3843(4) 0.34109(17) 0.0190(8) Uani 1 1 d . . . . .
C30 C 0.4574(2) 0.1139(4) 0.4537(2) 0.0276(10) Uani 1 1 d . . . . .
C11 C 0.8327(2) 0.5661(4) 0.56049(18) 0.0241(9) Uani 1 1 d . . . . .
H11 H 0.787359 0.546328 0.553071 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6848(2) 0.2279(4) 0.43962(19) 0.0240(9) Uani 1 1 d . . . . .
C25 C 0.5034(2) 0.1974(4) 0.43602(19) 0.0262(10) Uani 1 1 d . . . . .
C18 C 0.8293(2) 0.3214(4) 0.38644(17) 0.0196(8) Uani 1 1 d . . . . .
H18 H 0.797165 0.353508 0.406609 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7480(2) 0.1884(4) 0.52998(19) 0.0255(9) Uani 1 1 d . . . . .
H41 H 0.766368 0.216632 0.564967 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9070(2) 0.1590(4) 0.37260(18) 0.0221(9) Uani 1 1 d . . . . .
C14 C 0.8949(2) 0.3325(4) 0.31109(17) 0.0203(8) Uani 1 1 d . . . . .
H14 H 0.907007 0.372941 0.280240 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9501(2) 0.6572(4) 0.37664(18) 0.0220(9) Uani 1 1 d . . . . .
H2A H 0.923581 0.649845 0.342128 0.026 Uiso 1 1 calc R U . . .
C17 C 0.8586(2) 0.2108(4) 0.40167(17) 0.0213(9) Uani 1 1 d . . . . .
H17 H 0.845525 0.170016 0.432101 0.026 Uiso 1 1 calc R U . . .
C5 C 1.0316(2) 0.6755(4) 0.47867(19) 0.0241(9) Uani 1 1 d . . . . .
H5 H 1.059098 0.680816 0.512813 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7923(2) 0.8928(4) 0.33105(17) 0.0220(9) Uani 1 1 d . . . . .
H22A H 0.781185 0.967259 0.348758 0.026 Uiso 1 1 calc R U . . .
H22B H 0.839895 0.877420 0.341677 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9308(3) 0.5939(4) 0.62574(19) 0.0294(10) Uani 1 1 d . . . . .
H9 H 0.952206 0.595371 0.662338 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4461(3) 0.0027(4) 0.4210(2) 0.0311(11) Uani 1 1 d . . . . .
C35 C 0.4746(3) -0.1003(4) 0.3436(2) 0.0308(11) Uani 1 1 d . . . . .
H35 H 0.499577 -0.104290 0.313811 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0578(2) 0.7004(4) 0.4296(2) 0.0265(10) Uani 1 1 d . . . . .
H4 H 1.102627 0.722769 0.430741 0.032 Uiso 1 1 calc R U . . .
N8 N 0.7935(3) -0.0111(4) 0.55316(18) 0.0405(11) Uani 1 1 d . . . . .
C21 C 0.7521(2) 0.7910(4) 0.35127(17) 0.0217(9) Uani 1 1 d . . . . .
H21A H 0.763395 0.781915 0.391367 0.026 Uiso 1 1 calc R U . . .
H21B H 0.704410 0.808859 0.343278 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8627(3) 0.5669(4) 0.61455(19) 0.0295(10) Uani 1 1 d . . . . .
H10 H 0.837951 0.549688 0.643497 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7946(2) 0.7963(4) 0.24471(17) 0.0217(9) Uani 1 1 d . . . . .
H23A H 0.842157 0.778913 0.254359 0.026 Uiso 1 1 calc R U . . .
H23B H 0.785576 0.806453 0.204519 0.026 Uiso 1 1 calc R U . . .
C24 C 0.7536(2) 0.6918(4) 0.26222(17) 0.0224(9) Uani 1 1 d . . . . .
H24A H 0.706097 0.706458 0.250793 0.027 Uiso 1 1 calc R U . . .
H24B H 0.765959 0.618268 0.244379 0.027 Uiso 1 1 calc R U . . .
C39 C 0.7287(2) 0.0296(4) 0.4621(2) 0.0287(10) Uani 1 1 d . . . . .
H39 H 0.733067 -0.050484 0.451790 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9663(2) 0.6187(4) 0.58181(18) 0.0260(10) Uani 1 1 d . . . . .
H8 H 1.012057 0.635984 0.588593 0.031 Uiso 1 1 calc R U . . .
C38 C 0.6944(2) 0.1093(4) 0.4241(2) 0.0274(10) Uani 1 1 d . . . . .
H38 H 0.677717 0.083267 0.388325 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7571(2) 0.0672(4) 0.5159(2) 0.0277(10) Uani 1 1 d . . . . .
C29 C 0.4260(3) 0.1370(4) 0.5010(2) 0.0324(11) Uani 1 1 d . . . . .
H29 H 0.397130 0.080129 0.513150 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5152(3) 0.3039(4) 0.4664(2) 0.0308(11) Uani 1 1 d . . . . .
H26 H 0.545317 0.360172 0.455594 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9234(3) -0.0056(4) 0.4401(2) 0.0308(10) Uani 1 1 d . . . . .
H20A H 0.941524 0.044915 0.470700 0.046 Uiso 1 1 calc R U . . .
H20B H 0.943962 -0.083760 0.444317 0.046 Uiso 1 1 calc R U . . .
H20C H 0.875660 -0.013393 0.439749 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4827(3) 0.3272(5) 0.5127(2) 0.0357(11) Uani 1 1 d . . . . .
H27 H 0.491115 0.398829 0.532300 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4033(3) -0.0901(4) 0.4312(2) 0.0360(12) Uani 1 1 d . . . . .
H32 H 0.379339 -0.085788 0.461544 0.043 Uiso 1 1 calc R U . . .
C48 C 0.6124(2) 0.4948(4) 0.3191(2) 0.0286(10) Uani 1 1 d . . . . .
H48A H 0.628336 0.492851 0.282881 0.034 Uiso 1 1 calc R U . . .
H48B H 0.651082 0.503713 0.347527 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5652(3) 0.6005(4) 0.3216(2) 0.0350(11) Uani 1 1 d . . . . .
H47A H 0.551814 0.604981 0.358710 0.042 Uiso 1 1 calc R U . . .
H47B H 0.588600 0.674435 0.315025 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5147(3) 0.3726(4) 0.2877(2) 0.0324(11) Uani 1 1 d . . . . .
H45A H 0.490104 0.300790 0.295638 0.039 Uiso 1 1 calc R U . . .
H45B H 0.526264 0.365638 0.250120 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4712(3) 0.4810(5) 0.2914(2) 0.0383(12) Uani 1 1 d . . . . .
H46A H 0.431331 0.474388 0.263959 0.046 Uiso 1 1 calc R U . . .
H46B H 0.456825 0.484387 0.328125 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4325(3) -0.1945(5) 0.3516(2) 0.0369(12) Uani 1 1 d . . . . .
H34 H 0.428453 -0.260469 0.327709 0.044 Uiso 1 1 calc R U . . .
C43 C 0.8008(3) -0.1356(4) 0.5371(2) 0.0383(12) Uani 1 1 d . . . . .
H43A H 0.757166 -0.172111 0.529385 0.057 Uiso 1 1 calc R U . . .
H43B H 0.827143 -0.178131 0.567011 0.057 Uiso 1 1 calc R U . . .
H43C H 0.822961 -0.138979 0.504283 0.057 Uiso 1 1 calc R U . . .
C28 C 0.4378(3) 0.2442(5) 0.5298(2) 0.0334(11) Uani 1 1 d . . . . .
H28 H 0.415806 0.260734 0.560452 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3962(3) -0.1882(5) 0.3967(2) 0.0371(12) Uani 1 1 d . . . . .
H33 H 0.367172 -0.250319 0.403399 0.045 Uiso 1 1 calc R U . . .
C19 C 1.0052(3) 0.0281(5) 0.3755(3) 0.0407(13) Uani 1 1 d . . . . .
H19A H 1.005662 0.032478 0.335871 0.061 Uiso 1 1 calc R U . . .
H19B H 1.020407 -0.050033 0.388764 0.061 Uiso 1 1 calc R U . . .
H19C H 1.034442 0.088727 0.393692 0.061 Uiso 1 1 calc R U . . .
C44 C 0.8095(3) 0.0224(5) 0.6115(2) 0.0379(12) Uani 1 1 d . . . . .
H44A H 0.840531 0.088663 0.614811 0.057 Uiso 1 1 calc R U . . .
H44B H 0.829487 -0.045008 0.632425 0.057 Uiso 1 1 calc R U . . .
H44C H 0.769027 0.045706 0.625896 0.057 Uiso 1 1 calc R U . . .
H6 H 0.667(3) 0.381(5) 0.408(2) 0.027(14) Uiso 1 1 d . . . . .
H2 H 0.809(3) 0.495(6) 0.290(3) 0.042(18) Uiso 1 1 d . . . . .


_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 2.4199(10) . ?
Pt1 N1 2.077(3) . ?
Pt1 C12 1.979(4) . ?
Pt1 C1 1.989(4) . ?
Pt2 Cl2 2.4062(11) . ?
Pt2 N5 2.080(4) . ?
Pt2 C36 1.990(5) . ?
Pt2 C25 1.999(4) . ?
O1 C22 1.432(5) . ?
O1 C23 1.434(5) . ?
N2 C12 1.340(6) . ?
N2 C13 1.424(5) . ?
N2 H2 0.75(6) . ?
N3 C12 1.343(5) . ?
N3 C21 1.466(5) . ?
N3 C24 1.471(5) . ?
O2 C47 1.420(6) . ?
O2 C46 1.442(6) . ?
N6 C36 1.330(6) . ?
N6 C37 1.442(6) . ?
N6 H6 0.82(6) . ?
N1 C7 1.355(6) . ?
N1 C11 1.347(6) . ?
N4 C16 1.402(6) . ?
N4 C20 1.452(6) . ?
N4 C19 1.453(6) . ?
N7 C36 1.334(6) . ?
N7 C48 1.469(6) . ?
N7 C45 1.482(6) . ?
N5 C31 1.367(6) . ?
N5 C35 1.333(6) . ?
C7 C6 1.470(6) . ?
C7 C8 1.396(6) . ?
C6 C1 1.413(6) . ?
C6 C5 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(6) . ?
C15 C14 1.379(6) . ?
C1 C2 1.406(6) . ?
C42 H42 0.9300 . ?
C42 C37 1.383(6) . ?
C42 C41 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(6) . ?
C3 C4 1.383(7) . ?
C13 C18 1.392(6) . ?
C13 C14 1.386(6) . ?
C30 C25 1.413(7) . ?
C30 C31 1.466(7) . ?
C30 C29 1.402(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.362(6) . ?
C37 C38 1.389(6) . ?
C25 C26 1.395(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.406(7) . ?
C16 C17 1.395(6) . ?
C14 H14 0.9300 . ?
C2 H2A 0.9300 . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.385(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.507(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(7) . ?
C9 C8 1.383(7) . ?
C31 C32 1.384(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.375(7) . ?
C4 H4 0.9300 . ?
N8 C40 1.387(6) . ?
N8 C43 1.448(6) . ?
N8 C44 1.451(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C10 H10 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.515(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C38 1.389(7) . ?
C39 C40 1.410(7) . ?
C8 H8 0.9300 . ?
C38 H38 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.382(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.389(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.514(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.496(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C33 1.391(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C28 H28 0.9300 . ?
C33 H33 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N1 Pt1 Cl1 94.58(10) . . ?
C12 Pt1 Cl1 91.81(12) . . ?
C12 Pt1 N1 173.12(15) . . ?
C12 Pt1 C1 92.85(17) . . ?
C1 Pt1 Cl1 171.26(12) . . ?
C1 Pt1 N1 81.14(16) . . ?
N5 Pt2 Cl2 94.61(11) . . ?
C36 Pt2 Cl2 90.80(12) . . ?
C36 Pt2 N5 174.54(15) . . ?
C36 Pt2 C25 93.31(18) . . ?
C25 Pt2 Cl2 175.85(14) . . ?
C25 Pt2 N5 81.28(17) . . ?
C22 O1 C23 110.2(3) . . ?
C12 N2 C13 127.7(4) . . ?
C12 N2 H2 120(5) . . ?
C13 N2 H2 112(5) . . ?
C12 N3 C21 121.5(3) . . ?
C12 N3 C24 126.4(4) . . ?
C21 N3 C24 111.0(3) . . ?
C47 O2 C46 109.6(4) . . ?
C36 N6 C37 126.3(4) . . ?
C36 N6 H6 123(4) . . ?
C37 N6 H6 109(4) . . ?
C7 N1 Pt1 114.1(3) . . ?
C11 N1 Pt1 126.3(3) . . ?
C11 N1 C7 119.5(4) . . ?
C16 N4 C20 117.7(4) . . ?
C16 N4 C19 117.5(4) . . ?
C20 N4 C19 114.2(4) . . ?
C36 N7 C48 127.9(4) . . ?
C36 N7 C45 121.9(4) . . ?
C48 N7 C45 110.2(4) . . ?
C31 N5 Pt2 114.3(3) . . ?
C35 N5 Pt2 126.4(3) . . ?
C35 N5 C31 119.2(4) . . ?
N6 C36 Pt2 121.5(3) . . ?
N6 C36 N7 117.3(4) . . ?
N7 C36 Pt2 121.1(3) . . ?
N1 C7 C6 114.9(4) . . ?
N1 C7 C8 120.2(4) . . ?
C8 C7 C6 124.9(4) . . ?
C1 C6 C7 115.3(4) . . ?
C5 C6 C7 123.4(4) . . ?
C5 C6 C1 121.2(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
N2 C12 Pt1 121.1(3) . . ?
N2 C12 N3 116.7(4) . . ?
N3 C12 Pt1 122.2(3) . . ?
C6 C1 Pt1 114.5(3) . . ?
C2 C1 Pt1 128.1(3) . . ?
C2 C1 C6 117.4(4) . . ?
C37 C42 H42 119.4 . . ?
C37 C42 C41 121.1(4) . . ?
C41 C42 H42 119.4 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C18 C13 N2 122.7(4) . . ?
C14 C13 N2 118.6(4) . . ?
C14 C13 C18 118.4(4) . . ?
C25 C30 C31 116.8(4) . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 C31 122.6(4) . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C10 122.5(4) . . ?
C10 C11 H11 118.7 . . ?
C42 C37 N6 119.2(4) . . ?
C42 C37 C38 119.3(4) . . ?
C38 C37 N6 121.4(4) . . ?
C30 C25 Pt2 113.6(3) . . ?
C26 C25 Pt2 128.4(4) . . ?
C26 C25 C30 117.9(4) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.8(4) . . ?
C40 C41 H41 119.6 . . ?
N4 C16 C15 120.6(4) . . ?
C17 C16 N4 122.3(4) . . ?
C17 C16 C15 117.2(4) . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.6 . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
O1 C22 H22A 109.4 . . ?
O1 C22 H22B 109.4 . . ?
O1 C22 C21 111.2(3) . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
N5 C31 C30 114.0(4) . . ?
N5 C31 C32 120.1(4) . . ?
C32 C31 C30 126.0(4) . . ?
N5 C35 H35 118.5 . . ?
N5 C35 C34 123.0(4) . . ?
C34 C35 H35 118.5 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C40 N8 C43 119.2(4) . . ?
C40 N8 C44 119.9(4) . . ?
C43 N8 C44 119.2(4) . . ?
N3 C21 C22 109.8(3) . . ?
N3 C21 H21A 109.7 . . ?
N3 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
O1 C23 H23A 109.4 . . ?
O1 C23 H23B 109.4 . . ?
O1 C23 C24 111.1(3) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N3 C24 C23 108.9(3) . . ?
N3 C24 H24A 109.9 . . ?
N3 C24 H24B 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.5(4) . . ?
C40 C39 H39 119.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(5) . . ?
C39 C38 H38 120.0 . . ?
C41 C40 C39 117.2(4) . . ?
N8 C40 C41 121.1(4) . . ?
N8 C40 C39 121.7(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
N7 C48 H48A 109.7 . . ?
N7 C48 H48B 109.7 . . ?
N7 C48 C47 109.6(4) . . ?
H48A C48 H48B 108.2 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
O2 C47 C48 112.0(4) . . ?
O2 C47 H47A 109.2 . . ?
O2 C47 H47B 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
N7 C45 C46 110.5(4) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
O2 C46 C45 111.2(4) . . ?
O2 C46 H46A 109.4 . . ?
O2 C46 H46B 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C35 C34 H34 121.0 . . ?
C35 C34 C33 118.0(5) . . ?
C33 C34 H34 121.0 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C32 C33 C34 119.6(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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 N1 C7 C6 1.3(4) . . . . ?
Pt1 N1 C7 C8 -179.2(3) . . . . ?
Pt1 N1 C11 C10 179.4(3) . . . . ?
Pt1 C1 C2 C3 175.2(3) . . . . ?
Pt2 N5 C31 C30 0.7(6) . . . . ?
Pt2 N5 C31 C32 179.3(4) . . . . ?
Pt2 N5 C35 C34 -179.0(4) . . . . ?
Pt2 C25 C26 C27 178.4(4) . . . . ?
O1 C22 C21 N3 57.2(5) . . . . ?
O1 C23 C24 N3 -58.1(4) . . . . ?
N2 C13 C18 C17 175.6(4) . . . . ?
N2 C13 C14 C15 -175.7(4) . . . . ?
N6 C37 C38 C39 177.6(4) . . . . ?
N1 C7 C6 C1 -2.5(5) . . . . ?
N1 C7 C6 C5 176.7(4) . . . . ?
N1 C7 C8 C9 0.3(7) . . . . ?
N1 C11 C10 C9 -1.4(7) . . . . ?
N4 C16 C17 C18 179.5(4) . . . . ?
N7 C48 C47 O2 -58.0(5) . . . . ?
N7 C45 C46 O2 57.4(6) . . . . ?
N5 C31 C32 C33 0.1(8) . . . . ?
N5 C35 C34 C33 -0.9(9) . . . . ?
C36 N6 C37 C42 -140.9(4) . . . . ?
C36 N6 C37 C38 43.7(6) . . . . ?
C36 N7 C48 C47 -127.2(5) . . . . ?
C36 N7 C45 C46 126.5(5) . . . . ?
C7 N1 C11 C10 2.5(6) . . . . ?
C7 C6 C1 Pt1 2.4(5) . . . . ?
C7 C6 C1 C2 179.5(4) . . . . ?
C7 C6 C5 C4 -178.6(4) . . . . ?
C6 C7 C8 C9 179.7(4) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C12 N2 C13 C18 43.8(6) . . . . ?
C12 N2 C13 C14 -142.2(4) . . . . ?
C12 N3 C21 C22 112.0(4) . . . . ?
C12 N3 C24 C23 -111.1(4) . . . . ?
C1 C6 C5 C4 0.6(7) . . . . ?
C42 C37 C38 C39 2.2(7) . . . . ?
C42 C41 C40 N8 179.6(4) . . . . ?
C42 C41 C40 C39 0.6(7) . . . . ?
C13 N2 C12 Pt1 6.1(6) . . . . ?
C13 N2 C12 N3 -176.0(4) . . . . ?
C13 C18 C17 C16 -0.1(6) . . . . ?
C30 C25 C26 C27 0.0(8) . . . . ?
C30 C31 C32 C33 178.6(5) . . . . ?
C30 C29 C28 C27 -2.2(8) . . . . ?
C11 N1 C7 C6 178.6(4) . . . . ?
C11 N1 C7 C8 -1.9(6) . . . . ?
C37 N6 C36 Pt2 8.2(6) . . . . ?
C37 N6 C36 N7 -173.0(4) . . . . ?
C37 C42 C41 C40 -1.1(7) . . . . ?
C25 C30 C31 N5 -1.4(7) . . . . ?
C25 C30 C31 C32 -180.0(5) . . . . ?
C25 C30 C29 C28 2.5(8) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C18 C13 C14 C15 -1.4(6) . . . . ?
C41 C42 C37 N6 -175.8(4) . . . . ?
C41 C42 C37 C38 -0.3(7) . . . . ?
C16 C15 C14 C13 -0.3(6) . . . . ?
C14 C15 C16 N4 -179.3(4) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C14 C13 C18 C17 1.5(6) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C5 C6 C1 Pt1 -176.8(3) . . . . ?
C5 C6 C1 C2 0.3(6) . . . . ?
C22 O1 C23 C24 59.6(4) . . . . ?
C31 N5 C35 C34 1.4(8) . . . . ?
C31 C30 C25 Pt2 1.4(6) . . . . ?
C31 C30 C25 C26 -179.9(5) . . . . ?
C31 C30 C29 C28 -179.1(5) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C35 N5 C31 C30 -179.7(4) . . . . ?
C35 N5 C31 C32 -1.0(8) . . . . ?
C35 C34 C33 C32 -0.1(9) . . . . ?
C4 C3 C2 C1 1.7(7) . . . . ?
C21 N3 C12 Pt1 3.8(5) . . . . ?
C21 N3 C12 N2 -174.0(4) . . . . ?
C21 N3 C24 C23 56.5(4) . . . . ?
C10 C9 C8 C7 0.8(7) . . . . ?
C23 O1 C22 C21 -59.0(4) . . . . ?
C24 N3 C12 Pt1 170.3(3) . . . . ?
C24 N3 C12 N2 -7.6(6) . . . . ?
C24 N3 C21 C22 -56.3(5) . . . . ?
C8 C7 C6 C1 178.1(4) . . . . ?
C8 C7 C6 C5 -2.7(7) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C38 C39 C40 C41 1.3(7) . . . . ?
C38 C39 C40 N8 -177.6(4) . . . . ?
C40 C39 C38 C37 -2.8(7) . . . . ?
C29 C30 C25 Pt2 180.0(4) . . . . ?
C29 C30 C25 C26 -1.3(7) . . . . ?
C29 C30 C31 N5 -179.9(5) . . . . ?
C29 C30 C31 C32 1.5(9) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C20 N4 C16 C15 172.8(4) . . . . ?
C20 N4 C16 C17 -8.4(6) . . . . ?
C48 N7 C36 Pt2 -177.1(3) . . . . ?
C48 N7 C36 N6 4.1(7) . . . . ?
C48 N7 C45 C46 -55.3(5) . . . . ?
C47 O2 C46 C45 -59.1(5) . . . . ?
C45 N7 C36 Pt2 0.8(6) . . . . ?
C45 N7 C36 N6 -178.0(4) . . . . ?
C45 N7 C48 C47 54.7(5) . . . . ?
C46 O2 C47 C48 59.4(5) . . . . ?
C43 N8 C40 C41 179.1(5) . . . . ?
C43 N8 C40 C39 -1.9(7) . . . . ?
C19 N4 C16 C15 30.3(6) . . . . ?
C19 N4 C16 C17 -150.9(5) . . . . ?
C44 N8 C40 C41 14.3(7) . . . . ?
C44 N8 C40 C39 -166.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 364 electrons were 
found in a volume of 1112Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Formula Unit 
which account for 336 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.312 0.750 555.7 182.0 '4 dichloromethane'
2 0.250 0.240 0.250 555.7 182.2 '4 dichloromethane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.142
_oxdiff_exptl_absorpt_empirical_full_min 0.756
# start Validation Reply Form
_vrf_PLAT971_15400_ksa524_m      
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Pt2             3.73 eA-3  
RESPONSE: Large positive density close to heavy Pt atom
;
_vrf_PLAT414_15400_ksa524_m      
;
PROBLEM: Short Intra D-H..H-X       H2       ..H24B     .       1.89 Ang.  
RESPONSE: It is very difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power. The current results using HADD instructions are the best.
;
# end Validation Reply Form

