# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_JCB_18b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2095458'
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H25 Cl N2 Pt'
_chemical_formula_weight         644.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.3492(3)
_cell_length_b                   18.3426(7)
_cell_length_c                   13.7398(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.0630(10)
_cell_angle_gamma                90
_cell_volume                     2338.34(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.137
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            118175
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7157
_reflns_number_gt                6735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 2019.1_0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+3.3758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7157
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.76190(2) 0.36106(2) 0.30148(2) 0.01422(2) Uani 1 1 d . . . . .
Cl1 Cl 0.86362(5) 0.24933(3) 0.24050(3) 0.02197(9) Uani 1 1 d . . . . .
N1 N 0.60013(18) 0.29784(9) 0.35985(12) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.68831(19) 0.44991(10) 0.36554(13) 0.0149(3) Uani 1 1 d . . . . .
N2 N 0.90449(17) 0.36174(9) 0.43427(11) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.57491(19) 0.49478(10) 0.32773(13) 0.0157(3) Uani 1 1 d . . . . .
H2 H 0.523968 0.484002 0.265237 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5343(2) 0.55531(10) 0.37959(14) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.6097(2) 0.57048(10) 0.47099(14) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.583920 0.611808 0.506706 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7220(2) 0.52610(10) 0.51067(14) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.771796 0.536936 0.573482 0.021 Uiso 1 1 calc R U . . .
C6 C 0.76223(19) 0.46554(10) 0.45876(13) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.87942(19) 0.41633(10) 0.49672(13) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.9605(2) 0.42087(11) 0.58886(14) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.943035 0.458898 0.632819 0.023 Uiso 1 1 calc R U . . .
C9 C 1.0667(2) 0.36952(11) 0.61573(15) 0.0210(4) Uani 1 1 d . . . . .
H9 H 1.122211 0.372082 0.678373 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0916(2) 0.31447(11) 0.55104(14) 0.0200(4) Uani 1 1 d . . . . .
H10 H 1.164225 0.278926 0.568337 0.024 Uiso 1 1 calc R U . . .
C11 C 1.0085(2) 0.31239(10) 0.46075(14) 0.0186(3) Uani 1 1 d . . . . .
H11 H 1.025326 0.274880 0.415849 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4103(2) 0.60327(11) 0.33684(15) 0.0203(4) Uani 1 1 d . . . . .
H12A H 0.448167 0.645757 0.305135 0.030 Uiso 1 1 calc R U . . .
H12B H 0.355887 0.619585 0.389405 0.030 Uiso 1 1 calc R U . . .
H12C H 0.346676 0.575489 0.288324 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6090(2) 0.35957(10) 0.18467(14) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.6186(2) 0.38661(11) 0.09081(14) 0.0192(3) Uani 1 1 d . . . . .
H22 H 0.706464 0.408051 0.077130 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5029(2) 0.38306(11) 0.01642(14) 0.0209(4) Uani 1 1 d . . . . .
C24 C 0.3750(2) 0.35075(12) 0.03631(16) 0.0241(4) Uani 1 1 d . . . . .
H24 H 0.294376 0.349453 -0.013052 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3641(2) 0.32050(12) 0.12731(15) 0.0238(4) Uani 1 1 d . . . . .
H25 H 0.277290 0.297147 0.139306 0.029 Uiso 1 1 calc R U . . .
C26 C 0.4800(2) 0.32408(11) 0.20163(14) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.4761(2) 0.29047(10) 0.29805(14) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.3597(2) 0.25258(12) 0.32821(16) 0.0254(4) Uani 1 1 d . . . . .
H28 H 0.273224 0.246959 0.284759 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3708(2) 0.22328(12) 0.42158(17) 0.0269(4) Uani 1 1 d . . . . .
H29 H 0.292117 0.197328 0.442453 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4971(2) 0.23192(11) 0.48442(16) 0.0245(4) Uani 1 1 d . . . . .
H30 H 0.506481 0.212530 0.549009 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6090(2) 0.26954(11) 0.45059(14) 0.0213(4) Uani 1 1 d . . . . .
H31 H 0.696108 0.275671 0.493330 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5165(3) 0.41335(13) -0.08357(15) 0.0284(4) Uani 1 1 d . . . . .
H32A H 0.447931 0.388657 -0.132401 0.043 Uiso 1 1 calc R U . . .
H32B H 0.614776 0.405452 -0.099220 0.043 Uiso 1 1 calc R U . . .
H32C H 0.495628 0.465726 -0.084328 0.043 Uiso 1 1 calc R U . . .
C41 C 0.9005(2) 0.42681(11) 0.23906(14) 0.0184(3) Uani 1 1 d . . . . .
C42 C 0.8560(2) 0.49361(11) 0.19533(15) 0.0216(4) Uani 1 1 d . . . . .
H42 H 0.758908 0.508787 0.195707 0.026 Uiso 1 1 calc R U . . .
C43 C 0.9501(2) 0.53812(13) 0.15153(16) 0.0284(4) Uani 1 1 d . . . . .
H43 H 0.916472 0.582445 0.121086 0.034 Uiso 1 1 calc R U . . .
C44 C 1.0932(3) 0.51769(15) 0.15234(19) 0.0339(5) Uani 1 1 d . . . . .
H44 H 1.157898 0.547614 0.122021 0.041 Uiso 1 1 calc R U . . .
C45 C 1.1406(2) 0.45331(14) 0.19775(18) 0.0311(5) Uani 1 1 d . . . . .
H45 H 1.238905 0.439592 0.199917 0.037 Uiso 1 1 calc R U . . .
C46 C 1.0451(2) 0.40822(12) 0.24050(16) 0.0240(4) Uani 1 1 d . . . . .
H46 H 1.079600 0.364082 0.271090 0.029 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 C1 2.0133(18) . ?
Pt1 C21 2.0141(18) . ?
Pt1 C41 2.0354(19) . ?
Pt1 N2 2.1232(15) . ?
Pt1 N1 2.1386(16) . ?
Pt1 Cl1 2.4499(5) . ?
N1 C31 1.344(2) . ?
N1 C27 1.357(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.408(2) . ?
N2 C11 1.346(2) . ?
N2 C7 1.358(2) . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C12 1.515(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(2) . ?
C7 C8 1.396(2) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.395(3) . ?
C21 C26 1.415(3) . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 C32 1.502(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.466(3) . ?
C27 C28 1.396(3) . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C46 1.392(3) . ?
C41 C42 1.405(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C21 96.43(7) . . ?
C1 Pt1 C41 88.51(7) . . ?
C21 Pt1 C41 95.66(8) . . ?
C1 Pt1 N2 80.31(7) . . ?
C21 Pt1 N2 173.73(7) . . ?
C41 Pt1 N2 89.63(7) . . ?
C1 Pt1 N1 88.83(7) . . ?
C21 Pt1 N1 79.98(7) . . ?
C41 Pt1 N1 174.60(7) . . ?
N2 Pt1 N1 94.54(6) . . ?
C1 Pt1 Cl1 174.03(5) . . ?
C21 Pt1 Cl1 89.06(5) . . ?
C41 Pt1 Cl1 93.30(6) . . ?
N2 Pt1 Cl1 94.00(4) . . ?
N1 Pt1 Cl1 89.82(4) . . ?
C31 N1 C27 119.53(17) . . ?
C31 N1 Pt1 126.26(14) . . ?
C27 N1 Pt1 114.11(13) . . ?
C2 C1 C6 119.05(16) . . ?
C2 C1 Pt1 126.96(13) . . ?
C6 C1 Pt1 113.99(13) . . ?
C11 N2 C7 120.03(16) . . ?
C11 N2 Pt1 125.80(13) . . ?
C7 N2 Pt1 114.11(12) . . ?
C1 C2 C3 121.48(17) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 118.69(17) . . ?
C4 C3 C12 120.85(17) . . ?
C2 C3 C12 120.46(17) . . ?
C5 C4 C3 120.87(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.33(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.57(16) . . ?
C5 C6 C7 123.02(16) . . ?
C1 C6 C7 117.41(16) . . ?
N2 C7 C8 120.02(17) . . ?
N2 C7 C6 114.15(16) . . ?
C8 C7 C6 125.82(17) . . ?
C9 C8 C7 119.52(18) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.78(18) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.46(18) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 122.17(18) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C26 117.98(17) . . ?
C22 C21 Pt1 127.70(15) . . ?
C26 C21 Pt1 114.27(14) . . ?
C21 C22 C23 121.86(19) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 118.93(19) . . ?
C24 C23 C32 120.59(18) . . ?
C22 C23 C32 120.47(19) . . ?
C25 C24 C23 120.58(19) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.40(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.11(18) . . ?
C25 C26 C27 122.57(18) . . ?
C21 C26 C27 117.30(17) . . ?
N1 C27 C28 120.06(18) . . ?
N1 C27 C26 114.18(17) . . ?
C28 C27 C26 125.75(18) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 118.1(2) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
N1 C31 C30 122.83(19) . . ?
N1 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C41 C42 117.11(18) . . ?
C46 C41 Pt1 121.09(15) . . ?
C42 C41 Pt1 121.77(14) . . ?
C43 C42 C41 121.8(2) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.3(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 121.2(2) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 Cl1 0.95 2.72 3.365(2) 125.5 .

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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 
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data_JCB25a_0msp1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2095462'
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36.50 H33 Cl F6 N3 P Pt'
_chemical_formula_weight         889.17

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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0157(8)
_cell_length_b                   14.6749(11)
_cell_length_c                   21.5970(15)
_cell_angle_alpha                82.664(3)
_cell_angle_beta                 77.421(3)
_cell_angle_gamma                73.664(3)
_cell_volume                     3557.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9596
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.126
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40

_diffrn_reflns_number            277411
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21738
_reflns_number_gt                18755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 2019.1_0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          

;
The structure contains one well-resolved molecule of dichloromethane. 
Additionally, there is a poorly-resolved region of residual electron density; 
this could not be adequately modelled and so was "removed" using 
the program SQUEEZE, which is part of the PLATON system. 
The void volume per cell was 375Å³, with a void electron count per cell of 87. 
This additional solvent was NOT taken account of when calculating derived parameters 


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+8.0880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21738
_refine_ls_number_parameters     881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pt1A Pt 0.27367(2) 0.74315(2) 0.44666(2) 0.01917(3) Uani 1 1 d . . . . .
C1A C 0.1074(2) 0.7316(2) 0.47684(13) 0.0239(5) Uani 1 1 d . . . . .
N1A N 0.3149(2) 0.65271(17) 0.52887(11) 0.0215(4) Uani 1 1 d . . . . .
C2A C 0.0595(3) 0.6639(2) 0.46097(15) 0.0285(6) Uani 1 1 d . . . . .
H2A H 0.107162 0.617691 0.432430 0.034 Uiso 1 1 calc R U . . .
N2A N 0.2007(2) 0.86673(17) 0.49948(12) 0.0272(5) Uani 1 1 d . . . . .
C3A C -0.0576(3) 0.6625(3) 0.48618(17) 0.0350(7) Uani 1 1 d . . . . .
N3A N 0.4566(3) 0.76100(15) 0.41727(11) 0.0289(6) Uani 1 1 d . . . . .
C4A C -0.1248(3) 0.7291(3) 0.52916(17) 0.0407(9) Uani 1 1 d . . . . .
H4A H -0.203900 0.727991 0.547388 0.049 Uiso 1 1 calc R U . . .
C5A C -0.0800(3) 0.7963(3) 0.54583(16) 0.0373(8) Uani 1 1 d . . . . .
H5A H -0.127967 0.841151 0.575198 0.045 Uiso 1 1 calc R U . . .
C6A C 0.0370(3) 0.7992(2) 0.51969(14) 0.0281(6) Uani 1 1 d . . . . .
C7A C 0.0889(3) 0.8726(2) 0.53168(14) 0.0296(6) Uani 1 1 d . . . . .
C8A C 0.0312(3) 0.9468(3) 0.57133(16) 0.0394(8) Uani 1 1 d . . . . .
H8A H -0.046587 0.950467 0.594596 0.047 Uiso 1 1 calc R U . . .
C9A C 0.0871(4) 1.0142(3) 0.57656(17) 0.0454(10) Uani 1 1 d . . . . .
H9A H 0.047903 1.065174 0.603096 0.054 Uiso 1 1 calc R U . . .
C10A C 0.2004(4) 1.0079(2) 0.54316(18) 0.0418(9) Uani 1 1 d . . . . .
H10A H 0.240424 1.053845 0.546489 0.050 Uiso 1 1 calc R U . . .
C11A C 0.2544(3) 0.9333(2) 0.50476(16) 0.0332(7) Uani 1 1 d . . . . .
H11A H 0.332218 0.928884 0.481329 0.040 Uiso 1 1 calc R U . . .
C12A C -0.1095(3) 0.5918(3) 0.4660(2) 0.0470(9) Uani 1 1 d . . . . .
H12A H -0.156995 0.565987 0.503294 0.071 Uiso 1 1 calc R U . . .
H12B H -0.045646 0.539826 0.446438 0.071 Uiso 1 1 calc R U . . .
H12C H -0.159653 0.623300 0.435192 0.071 Uiso 1 1 calc R U . . .
C21A C 0.3299(2) 0.61557(19) 0.40824(13) 0.0203(5) Uani 1 1 d . . . . .
C22A C 0.3496(2) 0.5975(2) 0.34464(14) 0.0232(5) Uani 1 1 d . . . . .
H22A H 0.337906 0.649419 0.313513 0.028 Uiso 1 1 calc R U . . .
C23A C 0.3863(3) 0.5041(2) 0.32538(15) 0.0274(6) Uani 1 1 d . . . . .
C24A C 0.3998(3) 0.4283(2) 0.37162(16) 0.0287(6) Uani 1 1 d . . . . .
H24A H 0.420274 0.364694 0.359637 0.034 Uiso 1 1 calc R U . . .
C25A C 0.3835(2) 0.4456(2) 0.43490(15) 0.0250(6) Uani 1 1 d . . . . .
H25A H 0.395053 0.393369 0.465836 0.030 Uiso 1 1 calc R U . . .
C26A C 0.3505(2) 0.5377(2) 0.45404(13) 0.0212(5) Uani 1 1 d . . . . .
C27A C 0.3381(2) 0.5590(2) 0.51977(13) 0.0214(5) Uani 1 1 d . . . . .
C28A C 0.3488(2) 0.4915(2) 0.57165(14) 0.0263(6) Uani 1 1 d . . . . .
H28A H 0.365333 0.425785 0.565366 0.032 Uiso 1 1 calc R U . . .
C29A C 0.3355(3) 0.5199(2) 0.63144(15) 0.0303(6) Uani 1 1 d . . . . .
H29A H 0.342112 0.474309 0.666755 0.036 Uiso 1 1 calc R U . . .
C30A C 0.3121(3) 0.6163(2) 0.63983(15) 0.0312(6) Uani 1 1 d . . . . .
H30A H 0.302896 0.637522 0.680843 0.037 Uiso 1 1 calc R U . . .
C31A C 0.3024(3) 0.6807(2) 0.58740(14) 0.0267(6) Uani 1 1 d . . . . .
H31A H 0.286576 0.746586 0.592925 0.032 Uiso 1 1 calc R U . . .
C32A C 0.4137(3) 0.4865(3) 0.25595(17) 0.0384(8) Uani 1 1 d . . . . .
H32A H 0.443290 0.417949 0.250966 0.058 Uiso 1 1 calc R U . . .
H32B H 0.474002 0.518538 0.233498 0.058 Uiso 1 1 calc R U . . .
H32C H 0.341835 0.511651 0.238102 0.058 Uiso 1 1 calc R U . . .
C41A C 0.2213(2) 0.8237(2) 0.36851(14) 0.0250(6) Uani 1 1 d . . . . .
C42A C 0.1525(3) 0.7988(2) 0.33326(15) 0.0317(7) Uani 1 1 d . . . . .
H42A H 0.132078 0.739947 0.343917 0.038 Uiso 1 1 calc R U . . .
C43A C 0.1123(3) 0.8581(3) 0.28242(16) 0.0377(8) Uani 1 1 d . . . . .
H43A H 0.066851 0.838523 0.258307 0.045 Uiso 1 1 calc R U . . .
C44A C 0.1383(3) 0.9446(3) 0.26702(16) 0.0408(8) Uani 1 1 d . . . . .
H44A H 0.110153 0.985448 0.232746 0.049 Uiso 1 1 calc R U . . .
C45A C 0.2063(3) 0.9717(3) 0.30237(17) 0.0393(8) Uani 1 1 d . . . . .
H45A H 0.224119 1.031613 0.292494 0.047 Uiso 1 1 calc R U . . .
C46A C 0.2484(3) 0.9112(2) 0.35214(15) 0.0314(7) Uani 1 1 d . . . . .
H46A H 0.296223 0.929712 0.375295 0.038 Uiso 1 1 calc R U . . .
C51A C 0.5053(3) 0.7555(2) 0.35585(14) 0.0268(6) Uani 1 1 d . . . . .
H51A H 0.463241 0.743196 0.326721 0.032 Uiso 1 1 calc R U . . .
C52A C 0.6176(3) 0.7678(2) 0.33485(15) 0.0282(6) Uani 1 1 d . . . . .
H52A H 0.653634 0.762841 0.291224 0.034 Uiso 1 1 calc R U . . .
C53A C 0.6779(3) 0.7875(2) 0.37728(15) 0.0284(6) Uani 1 1 d . . . . .
C54A C 0.6209(3) 0.7922(2) 0.44064(15) 0.0276(6) Uani 1 1 d . . . . .
H54A H 0.658138 0.805082 0.471893 0.033 Uiso 1 1 calc R U . . .
C55A C 0.5084(3) 0.77774(19) 0.45726(16) 0.0271(6) Uani 1 1 d . . . . .
H55A H 0.469387 0.780643 0.500516 0.032 Uiso 1 1 calc R U . . .
C56A C 0.7993(3) 0.8043(3) 0.35475(17) 0.0362(7) Uani 1 1 d . . . . .
H56A H 0.842249 0.788907 0.390065 0.054 Uiso 1 1 calc R U . . .
H56B H 0.791382 0.871279 0.339593 0.054 Uiso 1 1 calc R U . . .
H56C H 0.842987 0.763704 0.320012 0.054 Uiso 1 1 calc R U . . .
Pt1B Pt 0.36675(2) 0.24391(2) 0.09080(2) 0.02379(3) Uani 1 1 d . . . . .
C1B C 0.4834(3) 0.1983(2) 0.01161(14) 0.0246(5) Uani 1 1 d . . . . .
N1B N 0.5020(2) 0.2863(2) 0.11915(13) 0.0301(5) Uani 1 1 d . . . . .
C2B C 0.5032(3) 0.2501(2) -0.04630(15) 0.0277(6) Uani 1 1 d . . . . .
H2B H 0.455030 0.312929 -0.051960 0.033 Uiso 1 1 calc R U . . .
N2B N 0.4361(2) 0.09918(18) 0.12260(13) 0.0283(5) Uani 1 1 d . . . . .
C3B C 0.5927(3) 0.2116(2) -0.09654(15) 0.0313(6) Uani 1 1 d . . . . .
N3B N 0.2447(2) 0.29086(18) 0.17824(12) 0.0275(5) Uani 1 1 d . . . . .
C4B C 0.6637(3) 0.1199(3) -0.08736(16) 0.0355(7) Uani 1 1 d . . . . .
H4B H 0.726289 0.093785 -0.120668 0.043 Uiso 1 1 calc R U . . .
C5B C 0.6446(3) 0.0665(2) -0.03066(16) 0.0336(7) Uani 1 1 d . . . . .
H5B H 0.693257 0.003730 -0.025396 0.040 Uiso 1 1 calc R U . . .
C6B C 0.5538(3) 0.1044(2) 0.01918(15) 0.0275(6) Uani 1 1 d . . . . .
C7B C 0.5276(3) 0.0511(2) 0.07994(15) 0.0279(6) Uani 1 1 d . . . . .
C8B C 0.5891(3) -0.0419(2) 0.09610(17) 0.0360(7) Uani 1 1 d . . . . .
H8B H 0.651681 -0.076263 0.065880 0.043 Uiso 1 1 calc R U . . .
C9B C 0.5588(3) -0.0835(3) 0.15586(19) 0.0405(8) Uani 1 1 d . . . . .
H9B H 0.600627 -0.146570 0.167197 0.049 Uiso 1 1 calc R U . . .
C10B C 0.4672(3) -0.0333(3) 0.19930(18) 0.0404(8) Uani 1 1 d . . . . .
H10B H 0.445818 -0.060475 0.241037 0.048 Uiso 1 1 calc R U . . .
C11B C 0.4074(3) 0.0576(2) 0.18050(17) 0.0360(7) Uani 1 1 d . . . . .
H11B H 0.343294 0.092016 0.209915 0.043 Uiso 1 1 calc R U . . .
C12B C 0.6118(3) 0.2679(3) -0.15927(16) 0.0380(7) Uani 1 1 d . . . . .
H12D H 0.637851 0.224799 -0.193743 0.057 Uiso 1 1 calc R U . . .
H12E H 0.672256 0.301222 -0.159986 0.057 Uiso 1 1 calc R U . . .
H12F H 0.537593 0.314518 -0.164989 0.057 Uiso 1 1 calc R U . . .
C21B C 0.3248(3) 0.3833(2) 0.05988(14) 0.0272(6) Uani 1 1 d . . . . .
C22B C 0.2292(3) 0.4343(2) 0.03209(15) 0.0310(6) Uani 1 1 d . . . . .
H22B H 0.178893 0.401017 0.021961 0.037 Uiso 1 1 calc R U . . .
C23B C 0.2052(3) 0.5326(2) 0.01869(16) 0.0356(7) Uani 1 1 d . . . . .
C24B C 0.2803(4) 0.5807(2) 0.03302(17) 0.0406(8) Uani 1 1 d . . . . .
H24B H 0.265279 0.647626 0.024130 0.049 Uiso 1 1 calc R U . . .
C25B C 0.3758(3) 0.5320(2) 0.05990(17) 0.0376(8) Uani 1 1 d . . . . .
H25B H 0.426634 0.565617 0.068973 0.045 Uiso 1 1 calc R U . . .
C26B C 0.3992(3) 0.4334(2) 0.07411(14) 0.0304(6) Uani 1 1 d . . . . .
C27B C 0.4996(3) 0.3792(2) 0.10295(15) 0.0323(7) Uani 1 1 d . . . . .
C28B C 0.5889(3) 0.4149(3) 0.11350(16) 0.0393(8) Uani 1 1 d . . . . .
H28B H 0.586600 0.480109 0.102798 0.047 Uiso 1 1 calc R U . . .
C29B C 0.6807(4) 0.3557(3) 0.13943(18) 0.0465(9) Uani 1 1 d . . . . .
H29B H 0.742283 0.379728 0.146304 0.056 Uiso 1 1 calc R U . . .
C30B C 0.6829(4) 0.2612(3) 0.15542(19) 0.0492(10) Uani 1 1 d . . . . .
H30B H 0.745715 0.219282 0.173300 0.059 Uiso 1 1 calc R U . . .
C31B C 0.5915(3) 0.2288(3) 0.14482(17) 0.0391(8) Uani 1 1 d . . . . .
H31B H 0.592077 0.163978 0.156039 0.047 Uiso 1 1 calc R U . . .
C32B C 0.0998(4) 0.5850(3) -0.0104(2) 0.0469(9) Uani 1 1 d . . . . .
H32D H 0.106627 0.649192 -0.026221 0.070 Uiso 1 1 calc R U . . .
H32E H 0.027521 0.589290 0.021845 0.070 Uiso 1 1 calc R U . . .
H32F H 0.096713 0.550560 -0.045719 0.070 Uiso 1 1 calc R U . . .
C41B C 0.2393(3) 0.2066(2) 0.05871(15) 0.0271(6) Uani 1 1 d . . . . .
C42B C 0.1693(3) 0.1540(2) 0.10153(17) 0.0340(7) Uani 1 1 d . . . . .
H42B H 0.183875 0.136613 0.143506 0.041 Uiso 1 1 calc R U . . .
C43B C 0.0798(4) 0.1274(3) 0.0833(2) 0.0463(9) Uani 1 1 d . . . . .
H43B H 0.031506 0.094479 0.113198 0.056 Uiso 1 1 calc R U . . .
C44B C 0.0606(3) 0.1492(3) 0.0207(2) 0.0476(9) Uani 1 1 d . . . . .
H44B H 0.000621 0.130070 0.007538 0.057 Uiso 1 1 calc R U . . .
C45B C 0.1307(3) 0.1990(3) -0.02158(19) 0.0407(8) Uani 1 1 d . . . . .
H45B H 0.118599 0.214254 -0.064104 0.049 Uiso 1 1 calc R U . . .
C46B C 0.2192(3) 0.2269(2) -0.00225(17) 0.0341(7) Uani 1 1 d . . . . .
H46B H 0.266431 0.260779 -0.032078 0.041 Uiso 1 1 calc R U . . .
C51B C 0.1320(3) 0.3392(2) 0.17626(16) 0.0319(6) Uani 1 1 d . . . . .
H51B H 0.105650 0.346568 0.137055 0.038 Uiso 1 1 calc R U . . .
C52B C 0.0535(3) 0.3781(3) 0.22845(16) 0.0377(8) Uani 1 1 d . . . . .
H52B H -0.025187 0.411696 0.224916 0.045 Uiso 1 1 calc R U . . .
C53B C 0.0893(3) 0.3684(3) 0.28639(16) 0.0379(8) Uani 1 1 d . . . . .
C54B C 0.2052(3) 0.3186(3) 0.28838(16) 0.0355(7) Uani 1 1 d . . . . .
H54B H 0.233422 0.310029 0.327105 0.043 Uiso 1 1 calc R U . . .
C55B C 0.2799(3) 0.2813(2) 0.23393(15) 0.0311(6) Uani 1 1 d . . . . .
H55B H 0.359182 0.247617 0.236191 0.037 Uiso 1 1 calc R U . . .
C56B C 0.0054(4) 0.4120(4) 0.34384(19) 0.0568(12) Uani 1 1 d . . . . .
H56D H 0.049478 0.431469 0.370729 0.085 Uiso 1 1 calc R U . . .
H56E H -0.034569 0.365207 0.368045 0.085 Uiso 1 1 calc R U . . .
H56F H -0.053447 0.467817 0.330206 0.085 Uiso 1 1 calc R U . . .
C71 C 1.0916(5) 0.6180(5) 0.1827(3) 0.0782(17) Uani 1 1 d . . . . .
H71A H 1.025999 0.592105 0.178734 0.094 Uiso 1 1 calc R U . . .
H71B H 1.166058 0.577021 0.160248 0.094 Uiso 1 1 calc R U . . .
Cl72 Cl 1.09775(14) 0.61441(12) 0.26045(8) 0.0834(4) Uani 1 1 d . . . . .
Cl73 Cl 1.06986(16) 0.73714(15) 0.14506(9) 0.1073(7) Uani 1 1 d . . . . .
P81 P 0.51847(9) 0.89265(6) 0.63215(4) 0.03597(19) Uani 1 1 d . . . . .
F82 F 0.4391(5) 0.9849(2) 0.6619(2) 0.1257(18) Uani 1 1 d . . . . .
F83 F 0.6320(3) 0.9042(3) 0.65431(19) 0.0963(12) Uani 1 1 d . . . . .
F84 F 0.5489(4) 0.9484(2) 0.56608(15) 0.0910(11) Uani 1 1 d . . . . .
F85 F 0.5988(3) 0.7972(2) 0.60169(16) 0.0784(9) Uani 1 1 d . . . . .
F86 F 0.4101(3) 0.8742(3) 0.61075(15) 0.0865(11) Uani 1 1 d . . . . .
F87 F 0.4892(2) 0.8344(2) 0.69752(12) 0.0720(9) Uani 1 1 d . . . . .
P91 P 0.75508(8) 0.59586(6) 0.18633(4) 0.02994(16) Uani 1 1 d . . . . .
F92 F 0.7590(3) 0.48806(17) 0.21284(11) 0.0555(6) Uani 1 1 d . . . . .
F93 F 0.62975(19) 0.63070(19) 0.23190(11) 0.0494(6) Uani 1 1 d . . . . .
F94 F 0.81872(19) 0.60457(16) 0.24269(10) 0.0411(5) Uani 1 1 d . . . . .
F95 F 0.7518(2) 0.70260(16) 0.16190(12) 0.0520(6) Uani 1 1 d . . . . .
F96 F 0.8807(2) 0.55961(19) 0.14156(11) 0.0514(6) Uani 1 1 d . . . . .
F97 F 0.6917(2) 0.58574(17) 0.13083(10) 0.0443(5) Uani 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
Pt1A C1A 2.010(3) . ?
Pt1A C21A 2.023(3) . ?
Pt1A C41A 2.044(3) . ?
Pt1A N2A 2.135(2) . ?
Pt1A N1A 2.138(2) . ?
Pt1A N3A 2.231(3) . ?
C1A C2A 1.390(5) . ?
C1A C6A 1.407(4) . ?
N1A C31A 1.343(4) . ?
N1A C27A 1.355(4) . ?
C2A C3A 1.399(4) . ?
C2A H2A 0.9500 . ?
N2A C11A 1.341(4) . ?
N2A C7A 1.356(4) . ?
C3A C4A 1.390(5) . ?
C3A C12A 1.500(5) . ?
N3A C55A 1.252(4) . ?
N3A C51A 1.331(4) . ?
C4A C5A 1.365(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.407(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.461(5) . ?
C7A C8A 1.398(4) . ?
C8A C9A 1.371(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.379(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.380(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C21A C22A 1.389(4) . ?
C21A C26A 1.416(4) . ?
C22A C23A 1.404(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(5) . ?
C23A C32A 1.503(5) . ?
C24A C25A 1.384(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.388(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.460(4) . ?
C27A C28A 1.400(4) . ?
C28A C29A 1.370(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.389(5) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.382(4) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C41A C42A 1.383(5) . ?
C41A C46A 1.395(4) . ?
C42A C43A 1.395(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.375(6) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.393(6) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.393(5) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C52A 1.382(4) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.386(4) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.391(4) . ?
C53A C56A 1.513(4) . ?
C54A C55A 1.390(4) . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
Pt1B C1B 2.014(3) . ?
Pt1B C21B 2.025(3) . ?
Pt1B C41B 2.038(3) . ?
Pt1B N1B 2.122(3) . ?
Pt1B N2B 2.135(3) . ?
Pt1B N3B 2.179(3) . ?
C1B C2B 1.388(4) . ?
C1B C6B 1.410(4) . ?
N1B C31B 1.344(5) . ?
N1B C27B 1.357(4) . ?
C2B C3B 1.399(4) . ?
C2B H2B 0.9500 . ?
N2B C11B 1.338(4) . ?
N2B C7B 1.358(4) . ?
C3B C4B 1.392(5) . ?
C3B C12B 1.502(5) . ?
N3B C55B 1.338(4) . ?
N3B C51B 1.348(4) . ?
C4B C5B 1.379(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.459(4) . ?
C7B C8B 1.398(4) . ?
C8B C9B 1.375(5) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.380(5) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.382(5) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C21B C22B 1.393(5) . ?
C21B C26B 1.407(5) . ?
C22B C23B 1.395(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.393(6) . ?
C23B C32B 1.505(5) . ?
C24B C25B 1.374(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.400(5) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.462(5) . ?
C27B C28B 1.390(5) . ?
C28B C29B 1.374(6) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.380(6) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.383(5) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41B C46B 1.371(5) . ?
C41B C42B 1.415(5) . ?
C42B C43B 1.387(5) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.402(6) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.385(6) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.398(5) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.373(5) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.388(5) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.386(5) . ?
C53B C56B 1.504(5) . ?
C54B C55B 1.384(4) . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C71 Cl72 1.691(6) . ?
C71 Cl73 1.804(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
P81 F82 1.544(3) . ?
P81 F86 1.573(3) . ?
P81 F84 1.575(3) . ?
P81 F87 1.578(3) . ?
P81 F85 1.589(3) . ?
P81 F83 1.597(3) . ?
P91 F95 1.580(2) . ?
P91 F96 1.594(2) . ?
P91 F97 1.595(2) . ?
P91 F93 1.596(2) . ?
P91 F92 1.604(2) . ?
P91 F94 1.607(2) . ?

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
C1A Pt1A C21A 93.31(11) . . ?
C1A Pt1A C41A 88.59(11) . . ?
C21A Pt1A C41A 97.49(12) . . ?
C1A Pt1A N2A 80.38(12) . . ?
C21A Pt1A N2A 171.15(10) . . ?
C41A Pt1A N2A 88.61(11) . . ?
C1A Pt1A N1A 86.47(10) . . ?
C21A Pt1A N1A 80.40(10) . . ?
C41A Pt1A N1A 174.50(11) . . ?
N2A Pt1A N1A 92.94(9) . . ?
C1A Pt1A N3A 176.98(11) . . ?
C21A Pt1A N3A 89.39(9) . . ?
C41A Pt1A N3A 92.38(10) . . ?
N2A Pt1A N3A 96.78(9) . . ?
N1A Pt1A N3A 92.67(9) . . ?
C2A C1A C6A 119.2(3) . . ?
C2A C1A Pt1A 126.8(2) . . ?
C6A C1A Pt1A 113.9(2) . . ?
C31A N1A C27A 120.1(2) . . ?
C31A N1A Pt1A 126.2(2) . . ?
C27A N1A Pt1A 112.89(18) . . ?
C1A C2A C3A 121.3(3) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C11A N2A C7A 119.8(3) . . ?
C11A N2A Pt1A 127.2(2) . . ?
C7A N2A Pt1A 113.0(2) . . ?
C4A C3A C2A 118.4(3) . . ?
C4A C3A C12A 121.2(3) . . ?
C2A C3A C12A 120.5(3) . . ?
C55A N3A C51A 122.5(3) . . ?
C55A N3A Pt1A 120.5(2) . . ?
C51A N3A Pt1A 117.0(2) . . ?
C5A C4A C3A 121.6(3) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C4A C5A C6A 120.3(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C1A C6A C5A 119.2(3) . . ?
C1A C6A C7A 117.2(3) . . ?
C5A C6A C7A 123.6(3) . . ?
N2A C7A C8A 119.9(3) . . ?
N2A C7A C6A 115.0(3) . . ?
C8A C7A C6A 125.1(3) . . ?
C9A C8A C7A 119.8(3) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C8A C9A C10A 119.7(3) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A C11A 118.6(4) . . ?
C9A C10A H10A 120.7 . . ?
C11A C10A H10A 120.7 . . ?
N2A C11A C10A 122.1(4) . . ?
N2A C11A H11A 118.9 . . ?
C10A C11A H11A 118.9 . . ?
C3A C12A H12A 109.5 . . ?
C3A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C3A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C22A C21A C26A 118.8(2) . . ?
C22A C21A Pt1A 128.1(2) . . ?
C26A C21A Pt1A 113.1(2) . . ?
C21A C22A C23A 121.4(3) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C24A C23A C22A 118.9(3) . . ?
C24A C23A C32A 120.8(3) . . ?
C22A C23A C32A 120.3(3) . . ?
C25A C24A C23A 120.1(3) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 121.3(3) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C25A C26A C21A 119.4(3) . . ?
C25A C26A C27A 123.0(3) . . ?
C21A C26A C27A 117.5(2) . . ?
N1A C27A C28A 119.7(3) . . ?
N1A C27A C26A 114.9(2) . . ?
C28A C27A C26A 125.3(3) . . ?
C29A C28A C27A 120.2(3) . . ?
C29A C28A H28A 119.9 . . ?
C27A C28A H28A 119.9 . . ?
C28A C29A C30A 119.2(3) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A H29A 120.4 . . ?
C31A C30A C29A 118.8(3) . . ?
C31A C30A H30A 120.6 . . ?
C29A C30A H30A 120.6 . . ?
N1A C31A C30A 121.9(3) . . ?
N1A C31A H31A 119.0 . . ?
C30A C31A H31A 119.0 . . ?
C23A C32A H32A 109.5 . . ?
C23A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C23A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C42A C41A C46A 117.8(3) . . ?
C42A C41A Pt1A 122.9(2) . . ?
C46A C41A Pt1A 119.2(2) . . ?
C41A C42A C43A 121.5(3) . . ?
C41A C42A H42A 119.2 . . ?
C43A C42A H42A 119.2 . . ?
C44A C43A C42A 120.4(4) . . ?
C44A C43A H43A 119.8 . . ?
C42A C43A H43A 119.8 . . ?
C43A C44A C45A 119.1(3) . . ?
C43A C44A H44A 120.5 . . ?
C45A C44A H44A 120.5 . . ?
C46A C45A C44A 120.2(3) . . ?
C46A C45A H45A 119.9 . . ?
C44A C45A H45A 119.9 . . ?
C45A C46A C41A 121.0(3) . . ?
C45A C46A H46A 119.5 . . ?
C41A C46A H46A 119.5 . . ?
N3A C51A C52A 119.4(3) . . ?
N3A C51A H51A 120.3 . . ?
C52A C51A H51A 120.3 . . ?
C51A C52A C53A 120.2(3) . . ?
C51A C52A H52A 119.9 . . ?
C53A C52A H52A 119.9 . . ?
C52A C53A C54A 117.0(3) . . ?
C52A C53A C56A 120.9(3) . . ?
C54A C53A C56A 122.1(3) . . ?
C55A C54A C53A 118.6(3) . . ?
C55A C54A H54A 120.7 . . ?
C53A C54A H54A 120.7 . . ?
N3A C55A C54A 122.4(3) . . ?
N3A C55A H55A 118.8 . . ?
C54A C55A H55A 118.8 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C1B Pt1B C21B 96.13(12) . . ?
C1B Pt1B C41B 89.79(12) . . ?
C21B Pt1B C41B 97.30(13) . . ?
C1B Pt1B N1B 88.01(11) . . ?
C21B Pt1B N1B 80.68(12) . . ?
C41B Pt1B N1B 176.84(11) . . ?
C1B Pt1B N2B 80.30(11) . . ?
C21B Pt1B N2B 171.67(12) . . ?
C41B Pt1B N2B 90.24(11) . . ?
N1B Pt1B N2B 91.63(11) . . ?
C1B Pt1B N3B 178.19(11) . . ?
C21B Pt1B N3B 84.99(11) . . ?
C41B Pt1B N3B 91.47(11) . . ?
N1B Pt1B N3B 90.78(10) . . ?
N2B Pt1B N3B 98.40(10) . . ?
C2B C1B C6B 118.9(3) . . ?
C2B C1B Pt1B 127.2(2) . . ?
C6B C1B Pt1B 113.8(2) . . ?
C31B N1B C27B 119.9(3) . . ?
C31B N1B Pt1B 126.1(2) . . ?
C27B N1B Pt1B 113.6(2) . . ?
C1B C2B C3B 121.4(3) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B H2B 119.3 . . ?
C11B N2B C7B 119.4(3) . . ?
C11B N2B Pt1B 126.8(2) . . ?
C7B N2B Pt1B 113.3(2) . . ?
C4B C3B C2B 118.7(3) . . ?
C4B C3B C12B 120.5(3) . . ?
C2B C3B C12B 120.7(3) . . ?
C55B N3B C51B 117.6(3) . . ?
C55B N3B Pt1B 122.3(2) . . ?
C51B N3B Pt1B 119.9(2) . . ?
C5B C4B C3B 121.0(3) . . ?
C5B C4B H4B 119.5 . . ?
C3B C4B H4B 119.5 . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C1B 119.7(3) . . ?
C5B C6B C7B 123.0(3) . . ?
C1B C6B C7B 117.3(3) . . ?
N2B C7B C8B 120.0(3) . . ?
N2B C7B C6B 114.8(3) . . ?
C8B C7B C6B 125.2(3) . . ?
C9B C8B C7B 119.8(3) . . ?
C9B C8B H8B 120.1 . . ?
C7B C8B H8B 120.1 . . ?
C8B C9B C10B 119.7(3) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C9B C10B C11B 118.3(3) . . ?
C9B C10B H10B 120.9 . . ?
C11B C10B H10B 120.9 . . ?
N2B C11B C10B 122.8(3) . . ?
N2B C11B H11B 118.6 . . ?
C10B C11B H11B 118.6 . . ?
C3B C12B H12D 109.5 . . ?
C3B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C3B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C22B C21B C26B 118.3(3) . . ?
C22B C21B Pt1B 128.5(2) . . ?
C26B C21B Pt1B 113.0(2) . . ?
C21B C22B C23B 122.0(3) . . ?
C21B C22B H22B 119.0 . . ?
C23B C22B H22B 119.0 . . ?
C24B C23B C22B 118.6(3) . . ?
C24B C23B C32B 121.2(3) . . ?
C22B C23B C32B 120.2(3) . . ?
C25B C24B C23B 120.5(3) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C24B C25B C26B 120.9(3) . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C25B C26B C21B 119.6(3) . . ?
C25B C26B C27B 122.5(3) . . ?
C21B C26B C27B 117.9(3) . . ?
N1B C27B C28B 120.0(3) . . ?
N1B C27B C26B 114.5(3) . . ?
C28B C27B C26B 125.6(3) . . ?
C29B C28B C27B 120.0(4) . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 119.7(4) . . ?
C28B C29B H29B 120.2 . . ?
C30B C29B H29B 120.2 . . ?
C29B C30B C31B 118.5(4) . . ?
C29B C30B H30B 120.7 . . ?
C31B C30B H30B 120.7 . . ?
N1B C31B C30B 122.0(4) . . ?
N1B C31B H31B 119.0 . . ?
C30B C31B H31B 119.0 . . ?
C23B C32B H32D 109.5 . . ?
C23B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C23B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C46B C41B C42B 117.8(3) . . ?
C46B C41B Pt1B 124.2(2) . . ?
C42B C41B Pt1B 118.0(2) . . ?
C43B C42B C41B 121.2(3) . . ?
C43B C42B H42B 119.4 . . ?
C41B C42B H42B 119.4 . . ?
C42B C43B C44B 120.0(4) . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C45B C44B C43B 118.8(4) . . ?
C45B C44B H44B 120.6 . . ?
C43B C44B H44B 120.6 . . ?
C44B C45B C46B 120.6(4) . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B H45B 119.7 . . ?
C41B C46B C45B 121.6(3) . . ?
C41B C46B H46B 119.2 . . ?
C45B C46B H46B 119.2 . . ?
N3B C51B C52B 122.8(3) . . ?
N3B C51B H51B 118.6 . . ?
C52B C51B H51B 118.6 . . ?
C51B C52B C53B 119.9(3) . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 117.2(3) . . ?
C54B C53B C56B 122.1(3) . . ?
C52B C53B C56B 120.7(3) . . ?
C55B C54B C53B 120.0(3) . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
N3B C55B C54B 122.5(3) . . ?
N3B C55B H55B 118.8 . . ?
C54B C55B H55B 118.8 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
Cl72 C71 Cl73 112.5(3) . . ?
Cl72 C71 H71A 109.1 . . ?
Cl73 C71 H71A 109.1 . . ?
Cl72 C71 H71B 109.1 . . ?
Cl73 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
F82 P81 F86 90.8(3) . . ?
F82 P81 F84 91.6(2) . . ?
F86 P81 F84 89.9(2) . . ?
F82 P81 F87 89.7(2) . . ?
F86 P81 F87 89.72(18) . . ?
F84 P81 F87 178.6(2) . . ?
F82 P81 F85 179.3(3) . . ?
F86 P81 F85 88.6(2) . . ?
F84 P81 F85 88.66(19) . . ?
F87 P81 F85 89.97(18) . . ?
F82 P81 F83 92.4(3) . . ?
F86 P81 F83 176.3(2) . . ?
F84 P81 F83 91.9(2) . . ?
F87 P81 F83 88.44(18) . . ?
F85 P81 F83 88.2(2) . . ?
F95 P91 F96 90.80(15) . . ?
F95 P91 F97 90.81(13) . . ?
F96 P91 F97 89.88(13) . . ?
F95 P91 F93 90.01(15) . . ?
F96 P91 F93 179.10(16) . . ?
F97 P91 F93 90.51(13) . . ?
F95 P91 F92 178.53(14) . . ?
F96 P91 F92 89.67(15) . . ?
F97 P91 F92 90.59(13) . . ?
F93 P91 F92 89.51(15) . . ?
F95 P91 F94 90.01(13) . . ?
F96 P91 F94 90.23(12) . . ?
F97 P91 F94 179.17(14) . . ?
F93 P91 F94 89.37(12) . . ?
F92 P91 F94 88.59(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C28B H28B F97 0.95 2.46 3.184(4) 133.2 . yes
C31B H31B N2B 0.95 2.59 3.156(5) 118.6 . yes
C55B H55B F87 0.95 2.51 3.356(4) 149.1 2_666 yes
C71 H71A F94 0.99 2.54 3.304(6) 133.8 . yes
C71 H71A F96 0.99 2.26 3.216(7) 162.7 . yes

_refine_diff_density_max         2.917
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_JCB35b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2095460'
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H35 Cl3 N2 Pt'
_chemical_formula_weight         785.09

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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4548(10)
_cell_length_b                   11.0478(9)
_cell_length_c                   23.525(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.262(3)
_cell_angle_gamma                90
_cell_volume                     3194.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9316
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    4.670
_shelx_estimated_absorpt_T_min   0.335
_shelx_estimated_absorpt_T_max   0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            130834
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9779
_reflns_number_gt                8951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0029P)²+9.5881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9779
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.21832(2) 0.27279(2) 0.52082(2) 0.01350(3) Uani 1 1 d . . . . .
Cl1 Cl 0.02854(5) 0.33780(6) 0.51547(3) 0.01710(13) Uani 1 1 d . . . . .
C1 C 0.1873(2) 0.1318(3) 0.57053(12) 0.0153(5) Uani 1 1 d . . . . .
N1 N 0.2620(2) 0.4055(2) 0.46249(10) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.1961(2) 0.1286(3) 0.63016(13) 0.0176(5) Uani 1 1 d . . . . .
H2 H 0.215757 0.200236 0.651673 0.021 Uiso 1 1 calc R U . . .
N2 N 0.1650(2) 0.1432(2) 0.45567(11) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.1766(2) 0.0225(3) 0.65923(14) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.1466(3) -0.0824(3) 0.62726(15) 0.0218(6) Uani 1 1 d . . . . .
H4 H 0.133266 -0.155070 0.646541 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1361(2) -0.0811(3) 0.56790(14) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.115281 -0.152696 0.546553 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1561(2) 0.0257(3) 0.53911(13) 0.0171(5) Uani 1 1 d . . . . .
C7 C 0.1431(2) 0.0330(3) 0.47604(13) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.1091(3) -0.0623(3) 0.43798(14) 0.0216(6) Uani 1 1 d . . . . .
H8 H 0.093285 -0.139701 0.452206 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0989(3) -0.0415(3) 0.37893(15) 0.0253(7) Uani 1 1 d . . . . .
H9 H 0.076372 -0.105055 0.352484 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1216(3) 0.0719(3) 0.35889(14) 0.0249(7) Uani 1 1 d . . . . .
H10 H 0.114944 0.087224 0.318744 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1541(3) 0.1622(3) 0.39842(14) 0.0218(6) Uani 1 1 d . . . . .
H11 H 0.169286 0.240343 0.384866 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1863(3) 0.0223(3) 0.72389(15) 0.0292(7) Uani 1 1 d . . . . .
H12A H 0.121723 -0.015905 0.734973 0.044 Uiso 1 1 calc R U . . .
H12B H 0.192217 0.105728 0.738148 0.044 Uiso 1 1 calc R U . . .
H12C H 0.251333 -0.023215 0.740608 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3745(2) 0.2258(3) 0.52100(12) 0.0161(5) Uani 1 1 d . . . . .
C22 C 0.4300(2) 0.1329(3) 0.55279(13) 0.0175(5) Uani 1 1 d . . . . .
H22 H 0.392844 0.083854 0.576517 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5397(2) 0.1103(3) 0.55054(13) 0.0197(6) Uani 1 1 d . . . . .
C24 C 0.5922(3) 0.1807(3) 0.51401(15) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.665969 0.164300 0.511015 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5384(3) 0.2738(3) 0.48224(15) 0.0248(6) Uani 1 1 d . . . . .
H25 H 0.575635 0.321611 0.458076 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4291(3) 0.2981(3) 0.48545(13) 0.0190(6) Uani 1 1 d . . . . .
C27 C 0.3674(3) 0.3981(3) 0.45477(13) 0.0190(6) Uani 1 1 d . . . . .
C28 C 0.4094(3) 0.4815(3) 0.41941(15) 0.0282(7) Uani 1 1 d . . . . .
H28 H 0.482938 0.475991 0.413461 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3424(3) 0.5722(3) 0.39322(16) 0.0323(8) Uani 1 1 d . . . . .
H29 H 0.370132 0.630063 0.369454 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2348(3) 0.5786(3) 0.40162(15) 0.0310(8) Uani 1 1 d . . . . .
H30 H 0.187880 0.640125 0.383611 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1974(3) 0.4933(3) 0.43692(14) 0.0236(6) Uani 1 1 d . . . . .
H31 H 0.123997 0.497070 0.443143 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5982(3) 0.0116(3) 0.58706(15) 0.0250(7) Uani 1 1 d . . . . .
H32A H 0.546195 -0.033055 0.606228 0.037 Uiso 1 1 calc R U . . .
H32B H 0.654452 0.047394 0.616129 0.037 Uiso 1 1 calc R U . . .
H32C H 0.632084 -0.043792 0.562674 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2740(2) 0.3929(3) 0.58477(12) 0.0137(5) Uani 1 1 d . . . . .
C42 C 0.2375(3) 0.5122(3) 0.58117(13) 0.0180(5) Uani 1 1 d . . . . .
H42 H 0.182357 0.535113 0.550296 0.022 Uiso 1 1 calc R U . . .
C43 C 0.2798(3) 0.5987(3) 0.62176(13) 0.0210(6) Uani 1 1 d . . . . .
H43 H 0.252483 0.679133 0.617973 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3612(3) 0.5704(3) 0.66782(13) 0.0205(6) Uani 1 1 d . . . . .
C45 C 0.3966(3) 0.4500(3) 0.67193(13) 0.0195(6) Uani 1 1 d . . . . .
H45 H 0.450467 0.426482 0.703294 0.023 Uiso 1 1 calc R U . . .
C46 C 0.3547(2) 0.3643(3) 0.63113(12) 0.0164(5) Uani 1 1 d . . . . .
H46 H 0.381822 0.283851 0.634910 0.020 Uiso 1 1 calc R U . . .
C47 C 0.4088(4) 0.6677(3) 0.71134(16) 0.0335(8) Uani 1 1 d . . . . .
C48 C 0.4359(5) 0.7811(4) 0.6792(2) 0.0544(14) Uani 1 1 d . . . . .
H48A H 0.490668 0.761343 0.655039 0.082 Uiso 1 1 calc R U . . .
H48B H 0.464535 0.843766 0.707061 0.082 Uiso 1 1 calc R U . . .
H48C H 0.369914 0.810996 0.654881 0.082 Uiso 1 1 calc R U . . .
C49 C 0.3233(5) 0.6994(5) 0.7490(2) 0.0585(15) Uani 1 1 d . . . . .
H49A H 0.257151 0.728668 0.724634 0.088 Uiso 1 1 calc R U . . .
H49B H 0.351837 0.762616 0.776585 0.088 Uiso 1 1 calc R U . . .
H49C H 0.306116 0.627107 0.770017 0.088 Uiso 1 1 calc R U . . .
C50 C 0.5119(5) 0.6248(4) 0.7500(2) 0.0640(17) Uani 1 1 d . . . . .
H50A H 0.564182 0.595755 0.726164 0.096 Uiso 1 1 calc R U . . .
H50B H 0.493827 0.558915 0.774730 0.096 Uiso 1 1 calc R U . . .
H50C H 0.543852 0.692235 0.774050 0.096 Uiso 1 1 calc R U . . .
C51 C 0.0754(3) 0.4352(4) 0.66931(17) 0.0325(8) Uani 1 1 d . . . . .
H51A H 0.155501 0.432913 0.680296 0.039 Uiso 1 1 calc R U . . .
H51B H 0.057692 0.418229 0.627529 0.039 Uiso 1 1 calc R U . . .
Cl52 Cl 0.02764(10) 0.58102(10) 0.68331(6) 0.0466(3) Uani 1 1 d . . . . .
Cl53 Cl 0.01651(8) 0.32200(9) 0.70793(4) 0.03372(19) Uani 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 C21 2.012(3) . ?
Pt1 C1 2.022(3) . ?
Pt1 C41 2.042(3) . ?
Pt1 N2 2.124(2) . ?
Pt1 N1 2.138(3) . ?
Pt1 Cl1 2.4541(7) . ?
C1 C2 1.390(4) . ?
C1 C6 1.407(4) . ?
N1 C31 1.339(4) . ?
N1 C27 1.356(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
N2 C11 1.348(4) . ?
N2 C7 1.352(4) . ?
C3 C4 1.399(5) . ?
C3 C12 1.506(5) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.469(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.393(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.387(4) . ?
C21 C26 1.408(4) . ?
C22 C23 1.399(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 C32 1.501(5) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.467(4) . ?
C27 C28 1.398(4) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.392(4) . ?
C41 C46 1.395(4) . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.399(4) . ?
C44 C47 1.536(4) . ?
C45 C46 1.389(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C50 1.524(6) . ?
C47 C48 1.530(6) . ?
C47 C49 1.533(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Cl52 1.766(4) . ?
C51 Cl53 1.773(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C21 Pt1 C1 94.26(12) . . ?
C21 Pt1 C41 87.27(11) . . ?
C1 Pt1 C41 98.53(11) . . ?
C21 Pt1 N2 91.01(10) . . ?
C1 Pt1 N2 80.28(11) . . ?
C41 Pt1 N2 177.84(10) . . ?
C21 Pt1 N1 80.36(11) . . ?
C1 Pt1 N1 172.63(11) . . ?
C41 Pt1 N1 86.32(10) . . ?
N2 Pt1 N1 94.69(10) . . ?
C21 Pt1 Cl1 176.52(9) . . ?
C1 Pt1 Cl1 89.04(8) . . ?
C41 Pt1 Cl1 93.32(8) . . ?
N2 Pt1 Cl1 88.48(7) . . ?
N1 Pt1 Cl1 96.25(7) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 Pt1 127.7(2) . . ?
C6 C1 Pt1 113.6(2) . . ?
C31 N1 C27 120.5(3) . . ?
C31 N1 Pt1 126.0(2) . . ?
C27 N1 Pt1 113.3(2) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C11 N2 C7 120.1(3) . . ?
C11 N2 Pt1 125.8(2) . . ?
C7 N2 Pt1 114.1(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 C12 120.2(3) . . ?
C4 C3 C12 120.8(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 122.3(3) . . ?
C1 C6 C7 117.5(3) . . ?
N2 C7 C8 120.5(3) . . ?
N2 C7 C6 114.3(3) . . ?
C8 C7 C6 125.2(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N2 C11 C10 122.1(3) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C26 119.6(3) . . ?
C22 C21 Pt1 126.1(2) . . ?
C26 C21 Pt1 114.3(2) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C32 121.6(3) . . ?
C22 C23 C32 119.7(3) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.3(3) . . ?
C25 C26 C27 123.6(3) . . ?
C21 C26 C27 117.1(3) . . ?
N1 C27 C28 120.2(3) . . ?
N1 C27 C26 114.9(3) . . ?
C28 C27 C26 124.9(3) . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
N1 C31 C30 121.8(3) . . ?
N1 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 C46 116.7(3) . . ?
C42 C41 Pt1 120.1(2) . . ?
C46 C41 Pt1 123.1(2) . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 121.7(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 116.7(3) . . ?
C43 C44 C47 121.0(3) . . ?
C45 C44 C47 122.3(3) . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 121.9(3) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
C50 C47 C48 108.5(4) . . ?
C50 C47 C49 108.8(4) . . ?
C48 C47 C49 109.2(4) . . ?
C50 C47 C44 112.2(3) . . ?
C48 C47 C44 109.6(3) . . ?
C49 C47 C44 108.4(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl52 C51 Cl53 111.6(2) . . ?
Cl52 C51 H51A 109.3 . . ?
Cl53 C51 H51A 109.3 . . ?
Cl52 C51 H51B 109.3 . . ?
Cl53 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C51 H51B Cl1 0.99 2.75 3.731(4) 170.7 . yes

_refine_diff_density_max         1.605
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_JCB_37a_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2095461'
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_JCB_37a_0msp_a      
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From Pt1             2.84 eA-3  
RESPONSE:Its presence is likely due to the presence of a strong absorber 
in its proximity (platinum) and/or
imperfections in the absorption corrections.

;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 Cl2 F N2 O Pt'
_chemical_formula_weight         730.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1925(10)
_cell_length_b                   9.5664(7)
_cell_length_c                   22.7013(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.895(3)
_cell_angle_gamma                90
_cell_volume                     2768.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.3

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.295
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            111044
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5062
_reflns_number_gt                4751
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 2017.3 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;


The H atoms bonded to the water O atom were located in a difference Fourier map 
and refined freely, using DFIX 0.82 0.02 intruccion.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+12.7185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5062
_refine_ls_number_parameters     353
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73446(2) 0.30818(2) 0.44046(2) 0.02753(7) Uani 1 1 d . . . . .
C1 C 0.7662(3) 0.1826(5) 0.3767(2) 0.0307(10) Uani 1 1 d . . . . .
N1 N 0.7040(3) 0.4230(4) 0.51375(16) 0.0297(8) Uani 1 1 d . . . . .
F1 F 0.8795(2) 0.4051(3) 0.44719(13) 0.0432(7) Uani 1 1 d . . . . .
C2 C 0.7554(3) 0.2141(5) 0.3157(2) 0.0340(10) Uani 1 1 d . . . . .
H2 H 0.724065 0.300209 0.299905 0.041 Uiso 1 1 calc R U . . .
N2 N 0.8133(3) 0.1439(4) 0.49732(18) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.7894(4) 0.1225(5) 0.2771(2) 0.0378(11) Uani 1 1 d . . . . .
C4 C 0.8314(4) -0.0051(6) 0.2997(3) 0.0433(12) Uani 1 1 d . . . . .
H4 H 0.852037 -0.069955 0.273300 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8438(4) -0.0390(5) 0.3604(3) 0.0405(12) Uani 1 1 d . . . . .
H5 H 0.872621 -0.127071 0.375389 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8142(3) 0.0550(5) 0.3997(2) 0.0334(10) Uani 1 1 d . . . . .
C7 C 0.8371(3) 0.0328(5) 0.4657(2) 0.0348(10) Uani 1 1 d . . . . .
C8 C 0.8836(4) -0.0861(6) 0.4972(3) 0.0431(12) Uani 1 1 d . . . . .
H8 H 0.898825 -0.164856 0.475429 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9071(4) -0.0881(6) 0.5595(3) 0.0498(15) Uani 1 1 d . . . . .
H9 H 0.939556 -0.168346 0.580919 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8843(4) 0.0248(6) 0.5914(3) 0.0455(13) Uani 1 1 d . . . . .
H10 H 0.900895 0.024042 0.634687 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8365(4) 0.1396(6) 0.5586(2) 0.0386(11) Uani 1 1 d . . . . .
H11 H 0.819436 0.217761 0.579976 0.046 Uiso 1 1 calc R U . . .
C011 C 0.7827(5) 0.1666(6) 0.2125(2) 0.0495(14) Uani 1 1 d . . . . .
H01A H 0.817534 0.096740 0.192910 0.074 Uiso 1 1 calc R U . . .
H01B H 0.817344 0.257304 0.212664 0.074 Uiso 1 1 calc R U . . .
H01C H 0.708906 0.174512 0.189863 0.074 Uiso 1 1 calc R U . . .
C21 C 0.5974(3) 0.2215(4) 0.4424(2) 0.0261(9) Uani 1 1 d . . . . .
C22 C 0.5432(3) 0.1195(4) 0.4035(2) 0.0278(9) Uani 1 1 d . . . . .
H22 H 0.570654 0.086258 0.371278 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4491(3) 0.0646(5) 0.4106(2) 0.0305(9) Uani 1 1 d . . . . .
C24 C 0.4106(3) 0.1131(5) 0.4588(2) 0.0312(10) Uani 1 1 d . . . . .
H24 H 0.347169 0.075681 0.464522 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4636(3) 0.2147(5) 0.4981(2) 0.0301(9) Uani 1 1 d . . . . .
H25 H 0.436312 0.246329 0.530641 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5571(3) 0.2711(4) 0.49032(19) 0.0269(9) Uani 1 1 d . . . . .
C27 C 0.6146(3) 0.3840(4) 0.52842(19) 0.0270(9) Uani 1 1 d . . . . .
C28 C 0.5846(4) 0.4516(5) 0.5756(2) 0.0303(9) Uani 1 1 d . . . . .
H28 H 0.522517 0.424051 0.586281 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6458(4) 0.5591(5) 0.6068(2) 0.0343(10) Uani 1 1 d . . . . .
H29 H 0.625053 0.607333 0.638338 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7375(4) 0.5959(5) 0.5916(2) 0.0346(10) Uani 1 1 d . . . . .
H30 H 0.781106 0.668111 0.613095 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7643(4) 0.5259(5) 0.5446(2) 0.0327(10) Uani 1 1 d . . . . .
H31 H 0.826849 0.550990 0.533789 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3919(4) -0.0451(5) 0.3673(2) 0.0365(11) Uani 1 1 d . . . . .
H32A H 0.322295 -0.060069 0.374101 0.055 Uiso 1 1 calc R U . . .
H32B H 0.431697 -0.132758 0.374433 0.055 Uiso 1 1 calc R U . . .
H32C H 0.384504 -0.014211 0.325294 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6583(3) 0.4571(4) 0.3812(2) 0.0280(9) Uani 1 1 d . . . . .
C42 C 0.6899(4) 0.5962(5) 0.3900(2) 0.0328(10) Uani 1 1 d . . . . .
H42 H 0.748411 0.619867 0.422660 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6374(4) 0.7008(5) 0.3517(2) 0.0390(11) Uani 1 1 d . . . . .
H43 H 0.660083 0.795054 0.358647 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5524(4) 0.6694(5) 0.3037(2) 0.0394(11) Uani 1 1 d . . . . .
H44 H 0.516388 0.741365 0.277798 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5204(4) 0.5321(5) 0.2938(2) 0.0345(10) Uani 1 1 d . . . . .
H45 H 0.462641 0.509163 0.260575 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5724(4) 0.4273(5) 0.33229(19) 0.0306(9) Uani 1 1 d . . . . .
H46 H 0.549127 0.333378 0.325156 0.037 Uiso 1 1 calc R U . . .
C91 C 0.9165(6) 0.5236(11) 0.3176(3) 0.097(3) Uani 1 1 d . . . . .
H91A H 0.867858 0.489267 0.341122 0.116 Uiso 1 1 calc R U . . .
H91B H 0.961417 0.596648 0.342155 0.116 Uiso 1 1 calc R U . . .
Cl92 Cl 0.99717(14) 0.3818(3) 0.30472(10) 0.1009(8) Uani 1 1 d . . . . .
Cl93 Cl 0.8449(2) 0.5957(3) 0.25002(11) 0.1156(9) Uani 1 1 d . . . . .
O94 O 0.9806(3) 0.6457(4) 0.44630(19) 0.0468(9) Uani 1 1 d D . . . .
H95 H 1.028(3) 0.636(7) 0.4785(17) 0.059(19) Uiso 1 1 d D . . . .
H96 H 0.945(5) 0.573(5) 0.444(4) 0.10(3) 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 C21 2.000(4) . ?
Pt1 C1 2.007(4) . ?
Pt1 C41 2.038(4) . ?
Pt1 F1 2.097(3) . ?
Pt1 N1 2.116(4) . ?
Pt1 N2 2.128(4) . ?
C1 C2 1.387(7) . ?
C1 C6 1.412(6) . ?
N1 C31 1.344(6) . ?
N1 C27 1.358(5) . ?
C2 C3 1.392(7) . ?
C2 H2 0.9500 . ?
N2 C11 1.345(6) . ?
N2 C7 1.363(6) . ?
C3 C4 1.383(7) . ?
C3 C011 1.508(7) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(7) . ?
C7 C8 1.398(7) . ?
C8 C9 1.368(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C21 C22 1.386(6) . ?
C21 C26 1.410(6) . ?
C22 C23 1.395(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(6) . ?
C23 C32 1.501(6) . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.467(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.394(6) . ?
C41 C46 1.397(6) . ?
C42 C43 1.388(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C91 Cl93 1.725(9) . ?
C91 Cl92 1.795(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O94 H95 0.839(16) . ?
O94 H96 0.833(16) . ?

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
C21 Pt1 C1 97.20(17) . . ?
C21 Pt1 C41 90.53(17) . . ?
C1 Pt1 C41 95.82(18) . . ?
C21 Pt1 F1 174.42(15) . . ?
C1 Pt1 F1 87.80(14) . . ?
C41 Pt1 F1 91.44(15) . . ?
C21 Pt1 N1 80.91(16) . . ?
C1 Pt1 N1 174.20(16) . . ?
C41 Pt1 N1 89.69(15) . . ?
F1 Pt1 N1 93.88(13) . . ?
C21 Pt1 N2 89.08(15) . . ?
C1 Pt1 N2 80.54(17) . . ?
C41 Pt1 N2 176.25(16) . . ?
F1 Pt1 N2 89.30(12) . . ?
N1 Pt1 N2 93.92(15) . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 Pt1 127.1(3) . . ?
C6 C1 Pt1 114.0(3) . . ?
C31 N1 C27 120.6(4) . . ?
C31 N1 Pt1 125.7(3) . . ?
C27 N1 Pt1 113.8(3) . . ?
C1 C2 C3 121.6(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C11 N2 C7 119.8(4) . . ?
C11 N2 Pt1 126.5(4) . . ?
C7 N2 Pt1 113.6(3) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 C011 121.7(5) . . ?
C2 C3 C011 119.2(5) . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C7 122.9(4) . . ?
C1 C6 C7 117.3(4) . . ?
N2 C7 C8 119.8(5) . . ?
N2 C7 C6 114.2(4) . . ?
C8 C7 C6 126.0(5) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.0(5) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 122.1(5) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C3 C011 H01A 109.5 . . ?
C3 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C3 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C22 C21 C26 119.6(4) . . ?
C22 C21 Pt1 126.8(3) . . ?
C26 C21 Pt1 113.6(3) . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 C32 120.0(4) . . ?
C24 C23 C32 121.4(4) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.2(4) . . ?
C25 C26 C27 123.3(4) . . ?
C21 C26 C27 117.5(4) . . ?
N1 C27 C28 119.8(4) . . ?
N1 C27 C26 114.0(4) . . ?
C28 C27 C26 126.1(4) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N1 C31 C30 121.5(4) . . ?
N1 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C41 C46 117.4(4) . . ?
C42 C41 Pt1 119.7(3) . . ?
C46 C41 Pt1 122.9(3) . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.4(4) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
Cl93 C91 Cl92 111.7(4) . . ?
Cl93 C91 H91A 109.3 . . ?
Cl92 C91 H91A 109.3 . . ?
Cl93 C91 H91B 109.3 . . ?
Cl92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
H95 O94 H96 105(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 O94 0.95 2.29 3.211(7) 162.7 1_545 yes
C91 H91A F1 0.99 2.51 3.304(8) 137.4 . yes
C91 H91B O94 0.99 2.36 3.057(8) 126.8 . yes
O94 H95 F1 0.839(16) 1.85(2) 2.682(5) 171(6) 3_766 yes
O94 H96 F1 0.833(16) 1.83(2) 2.663(5) 172(8) . yes

_refine_diff_density_max         3.014
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_JCB_18C_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2095459'
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H25 I N2 Pt'
_chemical_formula_weight         735.51

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   9.442(2)
_cell_length_b                   18.463(4)
_cell_length_c                   14.194(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.155(8)
_cell_angle_gamma                90
_cell_volume                     2460.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9348
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.980
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'high brilliance microfocus sealed tube '
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 7.40
_diffrn_reflns_number            116691
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7558
_reflns_number_gt                6814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 2019.1_0 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0077P)²+6.6913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7558
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Pt01 Pt 0.24717(2) 0.63805(2) 0.69886(2) 0.01342(3) Uani 1 1 d . . . . .
N1 N 0.4086(3) 0.70198(13) 0.64443(16) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.3235(3) 0.54907(14) 0.63736(18) 0.0142(5) Uani 1 1 d . . . . .
I2 I 0.13594(2) 0.76173(2) 0.76754(2) 0.02049(4) Uani 1 1 d . . . . .
N2 N 0.1102(2) 0.63643(12) 0.56932(16) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.4385(3) 0.50695(15) 0.67351(19) 0.0156(5) Uani 1 1 d . . . . .
H2 H 0.489601 0.519646 0.732512 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4805(3) 0.44607(15) 0.6246(2) 0.0169(5) Uani 1 1 d . . . . .
C4 C 0.4036(3) 0.42795(15) 0.5383(2) 0.0183(5) Uani 1 1 d . . . . .
H4 H 0.429524 0.386195 0.505006 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2902(3) 0.47001(15) 0.50072(19) 0.0167(5) Uani 1 1 d . . . . .
H5 H 0.239466 0.457104 0.441673 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2494(3) 0.53150(14) 0.54897(18) 0.0147(5) Uani 1 1 d . . . . .
C7 C 0.1335(3) 0.57959(15) 0.51199(19) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.0511(3) 0.57209(16) 0.4245(2) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.065303 0.531822 0.384948 0.022 Uiso 1 1 calc R U . . .
C9 C -0.0512(3) 0.62361(16) 0.3959(2) 0.0206(6) Uani 1 1 d . . . . .
H9 H -0.106792 0.619164 0.336280 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0719(3) 0.68161(16) 0.4547(2) 0.0201(5) Uani 1 1 d . . . . .
H10 H -0.141058 0.717653 0.436048 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0101(3) 0.68590(15) 0.5407(2) 0.0192(5) Uani 1 1 d . . . . .
H11 H -0.004655 0.725332 0.581544 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6086(3) 0.40255(15) 0.6639(2) 0.0191(5) Uani 1 1 d . . . . .
H12A H 0.622030 0.361798 0.621466 0.029 Uiso 1 1 calc R U . . .
H12B H 0.593643 0.384093 0.726764 0.029 Uiso 1 1 calc R U . . .
H12C H 0.693470 0.433467 0.668858 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3944(3) 0.63895(15) 0.81272(18) 0.0153(5) Uani 1 1 d . . . . .
C22 C 0.3811(3) 0.61163(16) 0.9030(2) 0.0191(5) Uani 1 1 d . . . . .
H22 H 0.292892 0.591103 0.915665 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4940(3) 0.61360(16) 0.9753(2) 0.0206(6) Uani 1 1 d . . . . .
C24 C 0.6227(3) 0.64469(17) 0.9568(2) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.700936 0.645125 1.004806 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6378(3) 0.67488(17) 0.8693(2) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.725256 0.697076 0.858246 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5241(3) 0.67292(15) 0.7964(2) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.5312(3) 0.70687(16) 0.7038(2) 0.0191(5) Uani 1 1 d . . . . .
C28 C 0.6477(3) 0.74436(18) 0.6746(2) 0.0264(6) Uani 1 1 d . . . . .
H28 H 0.733725 0.747920 0.715740 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6379(4) 0.77624(18) 0.5859(3) 0.0290(7) Uani 1 1 d . . . . .
H29 H 0.717166 0.801241 0.565595 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5116(4) 0.77137(17) 0.5270(2) 0.0259(6) Uani 1 1 d . . . . .
H30 H 0.501917 0.793560 0.466262 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3998(3) 0.73342(16) 0.5588(2) 0.0213(6) Uani 1 1 d . . . . .
H31 H 0.313229 0.729439 0.518326 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4770(4) 0.58266(18) 1.0717(2) 0.0276(7) Uani 1 1 d . . . . .
H32A H 0.379822 0.564261 1.072585 0.041 Uiso 1 1 calc R U . . .
H32B H 0.495196 0.620611 1.119765 0.041 Uiso 1 1 calc R U . . .
H32C H 0.545077 0.542992 1.085503 0.041 Uiso 1 1 calc R U . . .
C41 C 0.1065(3) 0.57084(15) 0.75592(19) 0.0162(5) Uani 1 1 d . . . . .
C42 C 0.1497(3) 0.50462(16) 0.7974(2) 0.0193(5) Uani 1 1 d . . . . .
H42 H 0.246667 0.490501 0.798621 0.023 Uiso 1 1 calc R U . . .
C43 C 0.0553(3) 0.45885(18) 0.8370(2) 0.0255(6) Uani 1 1 d . . . . .
H43 H 0.088394 0.414871 0.866322 0.031 Uiso 1 1 calc R U . . .
C44 C -0.0876(4) 0.4776(2) 0.8334(3) 0.0317(7) Uani 1 1 d . . . . .
H44 H -0.153154 0.446458 0.859766 0.038 Uiso 1 1 calc R U . . .
C45 C -0.1337(3) 0.5425(2) 0.7909(3) 0.0297(7) Uani 1 1 d . . . . .
H45 H -0.231232 0.555788 0.787992 0.036 Uiso 1 1 calc R U . . .
C46 C -0.0372(3) 0.58822(17) 0.7524(2) 0.0231(6) Uani 1 1 d . . . . .
H46 H -0.070467 0.632210 0.723217 0.028 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
Pt01 C21 2.016(3) . ?
Pt01 C1 2.029(3) . ?
Pt01 C41 2.047(3) . ?
Pt01 N2 2.132(2) . ?
Pt01 N1 2.137(2) . ?
Pt01 I2 2.7363(5) . ?
N1 C31 1.342(4) . ?
N1 C27 1.360(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.407(4) . ?
N2 C11 1.346(3) . ?
N2 C7 1.360(3) . ?
C2 C3 1.401(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 C12 1.508(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.462(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.395(4) . ?
C21 C26 1.416(4) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C23 C32 1.508(4) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.464(4) . ?
C27 C28 1.400(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C46 1.390(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Pt01 C1 96.05(11) . . ?
C21 Pt01 C41 96.24(11) . . ?
C1 Pt01 C41 87.42(11) . . ?
C21 Pt01 N2 173.79(10) . . ?
C1 Pt01 N2 80.10(10) . . ?
C41 Pt01 N2 88.49(10) . . ?
C21 Pt01 N1 80.10(10) . . ?
C1 Pt01 N1 89.52(10) . . ?
C41 Pt01 N1 174.96(10) . . ?
N2 Pt01 N1 94.93(9) . . ?
C21 Pt01 I2 88.02(8) . . ?
C1 Pt01 I2 175.40(8) . . ?
C41 Pt01 I2 94.28(8) . . ?
N2 Pt01 I2 95.66(6) . . ?
N1 Pt01 I2 89.06(6) . . ?
C31 N1 C27 119.9(3) . . ?
C31 N1 Pt01 126.1(2) . . ?
C27 N1 Pt01 113.89(19) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 Pt01 126.5(2) . . ?
C6 C1 Pt01 113.88(19) . . ?
C11 N2 C7 119.8(2) . . ?
C11 N2 Pt01 126.32(19) . . ?
C7 N2 Pt01 113.88(17) . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C12 121.2(3) . . ?
C2 C3 C12 120.2(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 123.4(2) . . ?
C1 C6 C7 117.5(2) . . ?
N2 C7 C8 119.8(3) . . ?
N2 C7 C6 114.6(2) . . ?
C8 C7 C6 125.6(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N2 C11 C10 122.6(3) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C26 118.3(2) . . ?
C22 C21 Pt01 127.7(2) . . ?
C26 C21 Pt01 114.0(2) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C32 120.4(3) . . ?
C22 C23 C32 120.7(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 C27 122.9(3) . . ?
C21 C26 C27 117.4(2) . . ?
N1 C27 C28 119.5(3) . . ?
N1 C27 C26 114.2(3) . . ?
C28 C27 C26 126.2(3) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
N1 C31 C30 122.7(3) . . ?
N1 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C41 C42 117.2(3) . . ?
C46 C41 Pt01 121.2(2) . . ?
C42 C41 Pt01 121.6(2) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.5(3) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 I2 0.95 3.04 3.767(3) 134.8 4_575 yes
C11 H11 I2 0.95 2.90 3.594(3) 130.5 . yes

_refine_diff_density_max         0.844
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.133

