# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_DPB_60_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2018872'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Cl N2 O Pt'
_chemical_formula_weight         626.04

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'
Cl Cl 0.1484 0.1585 '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                   13.4349(7)
_cell_length_b                   10.9885(6)
_cell_length_c                   16.2400(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.696(2)
_cell_angle_gamma                90
_cell_volume                     2363.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.28
_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    1.760
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.072
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4555
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABAS-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'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            259653
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         30.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7271
_reflns_number_gt                6859
_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    'Bruker SHELXTL'
_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)+(0.0123P)²+1.8551P] 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         7271
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0119
_refine_ls_wR_factor_ref         0.0288
_refine_ls_wR_factor_gt          0.0283
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_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 0.74243(2) 0.31710(2) 0.35281(2) 0.00896(2) Uani 1 1 d . . . . .
H0 H 0.6884(15) 0.2622(18) 0.2630(12) 0.021(5) Uiso 1 1 d . . . . .
Cl1 Cl 0.90519(2) 0.22755(3) 0.34330(2) 0.01707(6) Uani 1 1 d . . . . .
N1 N 0.76829(8) 0.47819(10) 0.28678(7) 0.0116(2) Uani 1 1 d . . . . .
N2 N 0.80455(8) 0.37702(10) 0.47625(7) 0.01111(19) Uani 1 1 d . . . . .
C1 C 0.61101(9) 0.40272(12) 0.35396(8) 0.0105(2) Uani 1 1 d . . . . .
C2 C 0.53278(10) 0.36499(12) 0.39423(8) 0.0124(2) Uani 1 1 d . . . . .
H2 H 0.537281 0.288012 0.421230 0.015 Uiso 1 1 calc R U . . .
C3 C 0.44770(10) 0.43763(12) 0.39591(8) 0.0133(2) Uani 1 1 d . . . . .
C4 C 0.43985(10) 0.54837(13) 0.35328(9) 0.0157(2) Uani 1 1 d . . . . .
H4 H 0.381656 0.597665 0.352734 0.019 Uiso 1 1 calc R U . . .
C5 C 0.51615(10) 0.58714(13) 0.31174(9) 0.0146(2) Uani 1 1 d . . . . .
H5 H 0.509567 0.662339 0.282461 0.018 Uiso 1 1 calc R U . . .
C6 C 0.60276(10) 0.51626(12) 0.31264(8) 0.0116(2) Uani 1 1 d . . . . .
C7 C 0.68883(10) 0.55561(12) 0.27459(8) 0.0124(2) Uani 1 1 d . . . . .
C8 C 0.69402(11) 0.66297(13) 0.22966(9) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.638109 0.717087 0.220373 0.022 Uiso 1 1 calc R U . . .
C9 C 0.78137(12) 0.68993(14) 0.19876(10) 0.0216(3) Uani 1 1 d . . . . .
H9 H 0.785943 0.763085 0.168451 0.026 Uiso 1 1 calc R U . . .
C10 C 0.86205(11) 0.60990(15) 0.21217(9) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.922459 0.627097 0.191258 0.024 Uiso 1 1 calc R U . . .
C11 C 0.85284(10) 0.50469(14) 0.25653(8) 0.0155(2) Uani 1 1 d . . . . .
H11 H 0.907891 0.449333 0.265983 0.019 Uiso 1 1 calc R U . . .
C12 C 0.36821(10) 0.39880(14) 0.44552(9) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.302978 0.433771 0.420550 0.027 Uiso 1 1 calc R U . . .
H12B H 0.386604 0.427508 0.503211 0.027 Uiso 1 1 calc R U . . .
H12C H 0.363238 0.309819 0.445126 0.027 Uiso 1 1 calc R U . . .
C21 C 0.70497(10) 0.17583(12) 0.41858(8) 0.0114(2) Uani 1 1 d . . . . .
C22 C 0.65560(11) 0.07084(12) 0.38626(9) 0.0155(2) Uani 1 1 d . . . . .
H22 H 0.643036 0.058758 0.327503 0.019 Uiso 1 1 calc R U . . .
C23 C 0.62399(11) -0.01736(13) 0.43813(10) 0.0186(3) Uani 1 1 d . . . . .
C24 C 0.64201(12) 0.00185(14) 0.52435(10) 0.0207(3) Uani 1 1 d . . . . .
H24 H 0.618140 -0.055546 0.560206 0.025 Uiso 1 1 calc R U . . .
C25 C 0.69440(11) 0.10383(13) 0.55820(9) 0.0176(3) Uani 1 1 d . . . . .
H25 H 0.707922 0.114616 0.617063 0.021 Uiso 1 1 calc R U . . .
C26 C 0.72746(10) 0.19100(12) 0.50594(8) 0.0127(2) Uani 1 1 d . . . . .
C27 C 0.78569(10) 0.29923(12) 0.53669(8) 0.0123(2) Uani 1 1 d . . . . .
C28 C 0.82428(11) 0.32423(13) 0.62038(9) 0.0164(3) Uani 1 1 d . . . . .
H28 H 0.810621 0.270903 0.663159 0.020 Uiso 1 1 calc R U . . .
C29 C 0.88257(11) 0.42735(14) 0.64043(9) 0.0185(3) Uani 1 1 d . . . . .
H29 H 0.909623 0.444641 0.697098 0.022 Uiso 1 1 calc R U . . .
C30 C 0.90144(11) 0.50541(14) 0.57770(9) 0.0174(3) Uani 1 1 d . . . . .
H30 H 0.941543 0.576295 0.590493 0.021 Uiso 1 1 calc R U . . .
C31 C 0.86020(10) 0.47720(13) 0.49586(8) 0.0140(2) Uani 1 1 d . . . . .
H31 H 0.871765 0.530535 0.452411 0.017 Uiso 1 1 calc R U . . .
C32 C 0.57353(14) -0.13163(15) 0.40058(11) 0.0263(3) Uani 1 1 d . . . . .
H32A H 0.534788 -0.113334 0.345280 0.039 Uiso 1 1 calc R U . . .
H32B H 0.527975 -0.162921 0.436819 0.039 Uiso 1 1 calc R U . . .
H32C H 0.624986 -0.192985 0.395211 0.039 Uiso 1 1 calc R U . . .
C91 C 0.95639(17) 0.87624(18) 0.35810(12) 0.0354(4) Uani 1 1 d . . . . .
H91A H 0.956017 0.822056 0.310116 0.053 Uiso 1 1 calc R U . . .
H91B H 1.025659 0.885131 0.388114 0.053 Uiso 1 1 calc R U . . .
H91C H 0.930001 0.956171 0.338517 0.053 Uiso 1 1 calc R U . . .
C92 C 0.89120(14) 0.82309(15) 0.41570(10) 0.0256(3) Uani 1 1 d . . . . .
C93 C 0.88401(14) 0.89457(19) 0.49230(11) 0.0317(4) Uani 1 1 d . . . . .
H93A H 0.867075 0.979232 0.476947 0.048 Uiso 1 1 calc R U . . .
H93B H 0.948930 0.891806 0.530255 0.048 Uiso 1 1 calc R U . . .
H93C H 0.831305 0.859734 0.520152 0.048 Uiso 1 1 calc R U . . .
O94 O 0.84638(15) 0.72806(14) 0.40065(10) 0.0496(4) 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 1.9962(13) . ?
Pt1 C1 2.0035(12) . ?
Pt1 N1 2.1283(11) . ?
Pt1 N2 2.1414(11) . ?
Pt1 Cl1 2.4264(3) . ?
Pt1 H0 1.63(2) . ?
N1 C11 1.3433(17) . ?
N1 C7 1.3533(17) . ?
N2 C31 1.3386(17) . ?
N2 C27 1.3572(17) . ?
C1 C2 1.3913(17) . ?
C1 C6 1.4121(18) . ?
C2 C3 1.3982(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C12 1.5039(19) . ?
C4 C5 1.3858(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3983(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4652(18) . ?
C7 C8 1.3950(19) . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.3889(18) . ?
C21 C26 1.4098(18) . ?
C22 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(2) . ?
C23 C32 1.506(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.4007(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.4642(19) . ?
C27 C28 1.3980(18) . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3861(19) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C91 C92 1.503(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O94 1.210(2) . ?
C92 C93 1.488(2) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Pt1 C1 93.34(5) . . ?
C21 Pt1 N1 173.53(5) . . ?
C1 Pt1 N1 80.39(5) . . ?
C21 Pt1 N2 80.32(5) . . ?
C1 Pt1 N2 92.98(5) . . ?
N1 Pt1 N2 98.34(4) . . ?
C21 Pt1 Cl1 91.71(4) . . ?
C1 Pt1 Cl1 174.93(4) . . ?
N1 Pt1 Cl1 94.58(3) . . ?
N2 Pt1 Cl1 88.34(3) . . ?
C21 Pt1 H0 94.4(7) . . ?
C1 Pt1 H0 85.5(7) . . ?
N1 Pt1 H0 86.7(7) . . ?
N2 Pt1 H0 174.4(7) . . ?
Cl1 Pt1 H0 93.6(7) . . ?
C11 N1 C7 120.33(12) . . ?
C11 N1 Pt1 125.76(10) . . ?
C7 N1 Pt1 113.89(8) . . ?
C31 N2 C27 120.71(12) . . ?
C31 N2 Pt1 126.13(9) . . ?
C27 N2 Pt1 113.11(9) . . ?
C2 C1 C6 118.80(12) . . ?
C2 C1 Pt1 126.95(10) . . ?
C6 C1 Pt1 114.15(9) . . ?
C1 C2 C3 121.59(12) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 118.81(12) . . ?
C4 C3 C12 120.81(12) . . ?
C2 C3 C12 120.34(13) . . ?
C5 C4 C3 120.63(12) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.41(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.71(12) . . ?
C5 C6 C7 123.07(12) . . ?
C1 C6 C7 117.19(11) . . ?
N1 C7 C8 120.03(12) . . ?
N1 C7 C6 114.32(11) . . ?
C8 C7 C6 125.64(12) . . ?
C9 C8 C7 119.39(14) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.76(13) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.56(13) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 121.92(13) . . ?
N1 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
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 119.10(12) . . ?
C22 C21 Pt1 126.24(10) . . ?
C26 C21 Pt1 114.57(9) . . ?
C21 C22 C23 121.54(13) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 118.75(13) . . ?
C24 C23 C32 121.48(14) . . ?
C22 C23 C32 119.75(14) . . ?
C25 C24 C23 120.69(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.27(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.52(13) . . ?
C25 C26 C27 123.68(12) . . ?
C21 C26 C27 116.80(12) . . ?
N2 C27 C28 119.70(13) . . ?
N2 C27 C26 114.78(12) . . ?
C28 C27 C26 125.48(12) . . ?
C29 C28 C27 119.46(13) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.96(13) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 118.22(13) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N2 C31 C30 121.94(13) . . ?
N2 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
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 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O94 C92 C93 121.63(18) . . ?
O94 C92 C91 122.14(17) . . ?
C93 C92 C91 116.22(16) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?

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 Cl1 0.95 2.71 3.6345(15) 165.2 2_755 yes
C11 H11 Cl1 0.95 2.74 3.3795(15) 124.9 . yes
C31 H31 O94 0.95 2.33 3.151(2) 144.1 . yes

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_DPD_71b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2019593'
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-10-13 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 H23 Cl F2 N2 Pt'
_chemical_formula_weight         680.04

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'
Pt Pt -1.7033 8.3905 '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                   10.2035(13)
_cell_length_b                   11.6074(13)
_cell_length_c                   11.9285(14)
_cell_angle_alpha                66.770(4)
_cell_angle_beta                 69.911(4)
_cell_angle_gamma                86.434(4)
_cell_volume                     1214.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.46

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.923
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6099
_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            75026
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.916
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7418
_reflns_number_gt                6908
_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          

;


The nitrogen-bound hydrogen atom was refined freely. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+1.3964P] 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         7418
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0477
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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 0.75989(2) 0.32229(2) 0.19701(2) 0.01728(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61172(7) 0.22727(6) 0.13444(6) 0.03046(13) Uani 1 1 d . . . . .
N1 N 0.7749(2) 0.50116(18) 0.04984(19) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.5150(2) 0.27378(18) 0.44987(19) 0.0169(3) Uani 1 1 d . . . . .
H02 H 0.578(3) 0.303(3) 0.376(3) 0.029(8) Uiso 1 1 d . . . . .
C1 C 0.8808(2) 0.4153(2) 0.2379(2) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.9461(3) 0.3652(2) 0.3305(3) 0.0242(5) Uani 1 1 d . . . . .
H2 H 0.934552 0.277396 0.382292 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0276(3) 0.4444(3) 0.3463(3) 0.0281(5) Uani 1 1 d . . . . .
F1 F 1.08971(19) 0.39315(17) 0.4370(2) 0.0408(4) Uani 1 1 d . . . . .
C4 C 1.0494(3) 0.5726(3) 0.2753(3) 0.0304(6) Uani 1 1 d . . . . .
H4 H 1.105832 0.624676 0.288447 0.037 Uiso 1 1 calc R U . . .
C5 C 0.9850(3) 0.6207(2) 0.1846(3) 0.0276(5) Uani 1 1 d . . . . .
F2 F 1.00532(18) 0.74788(15) 0.11474(18) 0.0361(4) Uani 1 1 d . . . . .
C6 C 0.9015(2) 0.5477(2) 0.1619(2) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.8367(2) 0.5949(2) 0.0611(2) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.8345(3) 0.7202(2) -0.0192(3) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.873790 0.785900 -0.009005 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7748(3) 0.7480(3) -0.1139(3) 0.0321(6) Uani 1 1 d . . . . .
H9 H 0.772385 0.833038 -0.168766 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7187(3) 0.6518(2) -0.1284(3) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.680778 0.669165 -0.195231 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7191(3) 0.5299(2) -0.0434(2) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.678128 0.463550 -0.051329 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7600(2) 0.1560(2) 0.3401(2) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.8741(2) 0.0870(2) 0.3048(2) 0.0220(4) Uani 1 1 d . . . . .
H22 H 0.938313 0.121849 0.217930 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8991(3) -0.0283(2) 0.3881(3) 0.0228(5) Uani 1 1 d . . . . .
C24 C 0.8039(3) -0.0812(2) 0.5156(3) 0.0250(5) Uani 1 1 d . . . . .
H24 H 0.818903 -0.159546 0.575160 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6881(3) -0.0195(2) 0.5546(2) 0.0228(5) Uani 1 1 d . . . . .
H25 H 0.623097 -0.056999 0.640931 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6638(2) 0.0987(2) 0.4689(2) 0.0179(4) Uani 1 1 d . . . . .
C27 C 0.5359(2) 0.1551(2) 0.5223(2) 0.0172(4) Uani 1 1 d . . . . .
C28 C 0.4342(2) 0.0956(2) 0.6452(2) 0.0206(4) Uani 1 1 d . . . . .
H28 H 0.442615 0.011857 0.699401 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3214(3) 0.1586(2) 0.6880(2) 0.0242(5) Uani 1 1 d . . . . .
H29 H 0.252773 0.117602 0.771922 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3066(3) 0.2805(2) 0.6105(2) 0.0228(5) Uani 1 1 d . . . . .
H30 H 0.228874 0.323233 0.640970 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4063(2) 0.3393(2) 0.4881(2) 0.0188(4) Uani 1 1 d . . . . .
C32 C 0.4005(2) 0.4690(2) 0.3985(2) 0.0187(4) Uani 1 1 d . . . . .
C33 C 0.3350(2) 0.5562(2) 0.4485(2) 0.0205(4) Uani 1 1 d . . . . .
H33 H 0.293270 0.531291 0.539975 0.025 Uiso 1 1 calc R U . . .
C34 C 0.3304(3) 0.6788(2) 0.3659(3) 0.0227(5) Uani 1 1 d . . . . .
H34 H 0.284335 0.736531 0.401753 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3917(3) 0.7192(2) 0.2317(3) 0.0233(5) Uani 1 1 d . . . . .
C36 C 0.4549(3) 0.6308(2) 0.1822(3) 0.0251(5) Uani 1 1 d . . . . .
H36 H 0.495906 0.655654 0.090697 0.030 Uiso 1 1 calc R U . . .
C37 C 0.4590(3) 0.5076(2) 0.2639(2) 0.0227(5) Uani 1 1 d . . . . .
H37 H 0.501982 0.449040 0.227999 0.027 Uiso 1 1 calc R U . . .
C38 C 1.0252(3) -0.0944(3) 0.3420(3) 0.0321(6) Uani 1 1 d . . . . .
H38A H 1.061375 -0.059869 0.246673 0.048 Uiso 1 1 calc R U . . .
H38B H 0.998312 -0.184599 0.375943 0.048 Uiso 1 1 calc R U . . .
H38C H 1.097957 -0.081732 0.373373 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3909(3) 0.8533(3) 0.1419(3) 0.0345(6) Uani 1 1 d . . . . .
H39A H 0.486339 0.886088 0.081501 0.052 Uiso 1 1 calc R U . . .
H39B H 0.355747 0.904303 0.193112 0.052 Uiso 1 1 calc R U . . .
H39C H 0.330060 0.856901 0.092657 0.052 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 1.981(2) . ?
Pt1 C21 2.010(2) . ?
Pt1 N1 2.097(2) . ?
Pt1 Cl1 2.3857(6) . ?
N1 C11 1.337(3) . ?
N1 C7 1.364(3) . ?
N2 C31 1.355(3) . ?
N2 C27 1.357(3) . ?
N2 H02 0.84(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 F1 1.358(3) . ?
C3 C4 1.378(4) . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 F2 1.365(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.472(4) . ?
C7 C8 1.394(3) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C21 C22 1.410(3) . ?
C21 C26 1.416(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(4) . ?
C23 C38 1.507(3) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.479(3) . ?
C27 C28 1.396(3) . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.475(3) . ?
C32 C37 1.393(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 C39 1.503(3) . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C21 94.59(10) . . ?
C1 Pt1 N1 80.62(9) . . ?
C21 Pt1 N1 175.01(8) . . ?
C1 Pt1 Cl1 175.06(7) . . ?
C21 Pt1 Cl1 90.32(7) . . ?
N1 Pt1 Cl1 94.49(6) . . ?
C11 N1 C7 119.5(2) . . ?
C11 N1 Pt1 125.55(17) . . ?
C7 N1 Pt1 114.72(16) . . ?
C31 N2 C27 125.6(2) . . ?
C31 N2 H02 123(2) . . ?
C27 N2 H02 112(2) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 Pt1 127.15(18) . . ?
C6 C1 Pt1 114.45(18) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
F1 C3 C4 118.0(2) . . ?
F1 C3 C2 118.2(2) . . ?
C4 C3 C2 123.8(3) . . ?
C5 C4 C3 116.2(2) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
F2 C5 C4 116.5(2) . . ?
F2 C5 C6 119.8(2) . . ?
C4 C5 C6 123.8(2) . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 125.3(2) . . ?
C1 C6 C7 116.3(2) . . ?
N1 C7 C8 120.1(2) . . ?
N1 C7 C6 113.0(2) . . ?
C8 C7 C6 126.9(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 122.7(2) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C22 C21 C26 116.0(2) . . ?
C22 C21 Pt1 113.98(17) . . ?
C26 C21 Pt1 130.01(17) . . ?
C23 C22 C21 124.5(2) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
C22 C23 C24 118.1(2) . . ?
C22 C23 C38 120.8(2) . . ?
C24 C23 C38 121.1(2) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 119.8(2) . . ?
C21 C26 C27 123.8(2) . . ?
C25 C26 C27 116.4(2) . . ?
N2 C27 C28 116.5(2) . . ?
N2 C27 C26 119.0(2) . . ?
C28 C27 C26 124.5(2) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N2 C31 C30 117.8(2) . . ?
N2 C31 C32 118.9(2) . . ?
C30 C31 C32 123.4(2) . . ?
C37 C32 C33 118.6(2) . . ?
C37 C32 C31 121.7(2) . . ?
C33 C32 C31 119.7(2) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 117.7(2) . . ?
C34 C35 C39 121.6(2) . . ?
C36 C35 C39 120.7(2) . . ?
C37 C36 C35 121.3(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C23 C38 H38A 109.5 . . ?
C23 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C23 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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 F2 0.95 2.22 2.843(3) 121.9 . yes
C11 H11 Cl1 0.95 2.70 3.323(3) 123.7 . yes
C28 H28 Cl1 0.95 2.65 3.574(2) 163.7 2_656 yes

_refine_diff_density_max         2.066
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_DPC_71b_0msp1_a
_database_code_depnum_ccdc_archive 'CCDC 2018873'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 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 H27 Cl N2 O4 Pt'
_chemical_formula_weight         710.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.8600(7)
_cell_length_b                   15.1990(7)
_cell_length_c                   11.1926(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.632(2)
_cell_angle_gamma                90
_cell_volume                     2689.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    5.356
_shelx_estimated_absorpt_T_min   0.296
_shelx_estimated_absorpt_T_max   0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4373
_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            81406
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        27.103
_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             5934
_reflns_number_gt                5380
_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          
;

One COOMe is badly disordered over two positions, 64:36%.



;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+2.8783P] 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         5934
_refine_ls_number_parameters     376
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.055
_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
Pt1 Pt 0.20212(2) 0.47403(2) 0.34780(2) 0.01299(4) Uani 1 1 d . . . . .
Cl1 Cl 0.07150(4) 0.41538(5) 0.41598(7) 0.02446(15) Uani 1 1 d . . . . .
N1 N 0.14754(13) 0.59769(14) 0.2971(2) 0.0165(5) Uani 1 1 d . . . . .
C1 C 0.29991(16) 0.52798(16) 0.2690(2) 0.0143(5) Uani 1 1 d . . . . .
N2 N 0.16354(14) 0.41051(15) 0.1863(2) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.37873(17) 0.49113(17) 0.2577(2) 0.0154(5) Uani 1 1 d . . . . .
H2 H 0.391113 0.434670 0.291081 0.019 Uiso 1 1 calc R U . . .
C3 C 0.44010(18) 0.53490(18) 0.1987(3) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.42168(18) 0.61775(19) 0.1508(3) 0.0221(6) Uani 1 1 d . . . . .
H4 H 0.463647 0.648775 0.111790 0.027 Uiso 1 1 calc R U . . .
C5 C 0.34300(18) 0.65565(18) 0.1591(3) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.331037 0.712079 0.125367 0.025 Uiso 1 1 calc R U . . .
C6 C 0.28115(16) 0.61067(17) 0.2172(2) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.19714(17) 0.64759(18) 0.2309(2) 0.0177(5) Uani 1 1 d . . . . .
C8 C 0.16651(18) 0.72714(19) 0.1823(3) 0.0235(6) Uani 1 1 d . . . . .
H8 H 0.199792 0.760705 0.132136 0.028 Uiso 1 1 calc R U . . .
C9 C 0.08787(19) 0.7566(2) 0.2076(3) 0.0286(7) Uani 1 1 d . . . . .
H9 H 0.066562 0.810837 0.175514 0.034 Uiso 1 1 calc R U . . .
C10 C 0.04001(19) 0.7062(2) 0.2804(3) 0.0293(7) Uani 1 1 d . . . . .
H10 H -0.013599 0.726577 0.300806 0.035 Uiso 1 1 calc R U . . .
C11 C 0.07081(18) 0.62660(19) 0.3227(3) 0.0225(6) Uani 1 1 d . . . . .
H11 H 0.037401 0.591407 0.370768 0.027 Uiso 1 1 calc R U . . .
C12 C 0.52619(18) 0.4943(2) 0.1890(3) 0.0251(6) Uani 1 1 d . . . . .
H12A H 0.542821 0.501633 0.107169 0.038 Uiso 1 1 calc R U . . .
H12B H 0.523914 0.431442 0.208182 0.038 Uiso 1 1 calc R U . . .
H12C H 0.567683 0.523367 0.245437 0.038 Uiso 1 1 calc R U . . .
C21 C 0.25861(16) 0.35664(17) 0.3790(2) 0.0166(5) Uani 1 1 d . . . . .
C22 C 0.31554(17) 0.33347(18) 0.4755(3) 0.0196(6) Uani 1 1 d . . . . .
H22 H 0.333144 0.376559 0.533768 0.023 Uiso 1 1 calc R U . . .
C23 C 0.34704(19) 0.24773(19) 0.4877(3) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.3201(2) 0.1855(2) 0.4027(3) 0.0293(7) Uani 1 1 d . . . . .
H24 H 0.339379 0.126570 0.412068 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2659(2) 0.20725(19) 0.3047(3) 0.0264(7) Uani 1 1 d . . . . .
H25 H 0.249134 0.163883 0.246398 0.032 Uiso 1 1 calc R U . . .
C26 C 0.23564(17) 0.29342(18) 0.2914(2) 0.0183(6) Uani 1 1 d . . . . .
C27 C 0.18189(17) 0.32351(18) 0.1852(2) 0.0180(6) Uani 1 1 d . . . . .
C28 C 0.15177(18) 0.2715(2) 0.0893(3) 0.0244(6) Uani 1 1 d . . . . .
H28 H 0.163465 0.210156 0.089602 0.029 Uiso 1 1 calc R U . . .
C29 C 0.10492(19) 0.3089(2) -0.0063(3) 0.0281(7) Uani 1 1 d . . . . .
H29 H 0.084090 0.273630 -0.072286 0.034 Uiso 1 1 calc R U . . .
C30 C 0.0884(2) 0.3978(2) -0.0057(3) 0.0317(7) Uani 1 1 d . . . . .
H30 H 0.057079 0.424989 -0.071642 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1184(2) 0.4467(2) 0.0926(3) 0.0288(7) Uani 1 1 d . . . . .
H31 H 0.106605 0.507920 0.093877 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4076(2) 0.2234(2) 0.5926(3) 0.0338(8) Uani 1 1 d . . . . .
H32A H 0.383172 0.176095 0.638303 0.051 Uiso 1 1 calc R U . . .
H32B H 0.418167 0.274884 0.644392 0.051 Uiso 1 1 calc R U . . .
H32C H 0.461047 0.203320 0.563673 0.051 Uiso 1 1 calc R U . . .
C41 C 0.23968(18) 0.52658(16) 0.5109(3) 0.0185(6) Uani 1 1 d . . . . .
C42 C 0.2013(2) 0.5095(2) 0.6106(3) 0.0272(7) Uani 1 1 d . . . . .
H42 H 0.155764 0.468802 0.603511 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2227(3) 0.5475(3) 0.7298(3) 0.0472(10) Uani 1 1 d D . . . .
O44 O 0.1856(8) 0.5228(9) 0.8138(9) 0.075(4) Uani 0.644(8) 1 d D . P A 1
O45 O 0.2898(8) 0.6033(9) 0.7385(10) 0.042(3) Uani 0.644(8) 1 d D . P A 1
C46 C 0.2976(4) 0.6365(4) 0.8621(4) 0.0347(15) Uani 0.644(8) 1 d D . P A 1
H46A H 0.342656 0.680683 0.870700 0.052 Uiso 0.644(8) 1 calc R U P A 1
H46B H 0.311253 0.587704 0.917453 0.052 Uiso 0.644(8) 1 calc R U P A 1
H46C H 0.243929 0.663329 0.880493 0.052 Uiso 0.644(8) 1 calc R U P A 1
O44B O 0.2825(15) 0.5978(18) 0.7440(19) 0.037(4) Uani 0.356(8) 1 d D . P A 2
O45B O 0.1706(11) 0.5466(16) 0.8145(16) 0.058(5) Uani 0.356(8) 1 d D . P A 2
C46B C 0.2137(11) 0.5942(11) 0.9185(10) 0.080(5) Uani 0.356(8) 1 d D U P A 2
H46D H 0.173782 0.603293 0.979759 0.120 Uiso 0.356(8) 1 calc R U P A 2
H46E H 0.233950 0.651250 0.891875 0.120 Uiso 0.356(8) 1 calc R U P A 2
H46F H 0.261815 0.559235 0.952352 0.120 Uiso 0.356(8) 1 calc R U P A 2
C47 C 0.30891(18) 0.5924(2) 0.5100(2) 0.0227(6) Uani 1 1 d D . . . .
O48 O 0.29727(14) 0.66968(13) 0.48742(19) 0.0289(5) Uani 1 1 d D . . . .
O49 O 0.38551(13) 0.55582(15) 0.52778(19) 0.0278(5) Uani 1 1 d D . . . .
C50 C 0.4544(2) 0.6167(3) 0.5132(3) 0.0415(9) Uani 1 1 d D . . . .
H50A H 0.507877 0.584287 0.515878 0.062 Uiso 1 1 calc R U . . .
H50B H 0.456880 0.660239 0.577998 0.062 Uiso 1 1 calc R U . . .
H50C H 0.444825 0.646810 0.435831 0.062 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 C21 2.014(3) . ?
Pt1 C1 2.019(3) . ?
Pt1 C41 2.037(3) . ?
Pt1 N2 2.097(2) . ?
Pt1 N1 2.127(2) . ?
Pt1 Cl1 2.4339(7) . ?
N1 C11 1.346(3) . ?
N1 C7 1.355(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.406(4) . ?
N2 C31 1.339(4) . ?
N2 C27 1.354(4) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 C12 1.510(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.396(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 C32 1.503(4) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.478(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.338(4) . ?
C41 C47 1.486(4) . ?
C42 C43 1.468(5) . ?
C42 H42 0.9500 . ?
C43 O44 1.208(10) . ?
C43 O44B 1.22(2) . ?
C43 O45B 1.307(18) . ?
C43 O45 1.359(11) . ?
O45 C46 1.467(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O45B C46B 1.489(15) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47 O48 1.212(4) . ?
C47 O49 1.336(4) . ?
O49 C50 1.451(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Pt1 C1 95.10(10) . . ?
C21 Pt1 C41 95.62(10) . . ?
C1 Pt1 C41 93.03(11) . . ?
C21 Pt1 N2 80.59(10) . . ?
C1 Pt1 N2 89.51(9) . . ?
C41 Pt1 N2 175.62(9) . . ?
C21 Pt1 N1 174.07(9) . . ?
C1 Pt1 N1 80.51(9) . . ?
C41 Pt1 N1 88.62(9) . . ?
N2 Pt1 N1 95.32(9) . . ?
C21 Pt1 Cl1 89.95(7) . . ?
C1 Pt1 Cl1 171.50(7) . . ?
C41 Pt1 Cl1 93.28(8) . . ?
N2 Pt1 Cl1 84.56(6) . . ?
N1 Pt1 Cl1 93.95(6) . . ?
C11 N1 C7 120.5(2) . . ?
C11 N1 Pt1 125.95(19) . . ?
C7 N1 Pt1 113.49(17) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 Pt1 127.34(19) . . ?
C6 C1 Pt1 113.50(19) . . ?
C31 N2 C27 119.7(2) . . ?
C31 N2 Pt1 125.9(2) . . ?
C27 N2 Pt1 114.15(18) . . ?
C1 C2 C3 121.5(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 C12 120.7(3) . . ?
C4 C3 C12 120.4(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 122.7(2) . . ?
C1 C6 C7 117.6(2) . . ?
N1 C7 C8 119.9(3) . . ?
N1 C7 C6 114.6(2) . . ?
C8 C7 C6 125.5(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N1 C11 C10 121.1(3) . . ?
N1 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
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 119.0(2) . . ?
C22 C21 Pt1 127.5(2) . . ?
C26 C21 Pt1 113.5(2) . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C32 120.8(3) . . ?
C22 C23 C32 120.4(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 C27 123.1(3) . . ?
C21 C26 C27 116.8(2) . . ?
N2 C27 C28 120.2(3) . . ?
N2 C27 C26 113.9(2) . . ?
C28 C27 C26 125.9(3) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 118.6(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
N2 C31 C30 122.1(3) . . ?
N2 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
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 C47 121.4(3) . . ?
C42 C41 Pt1 123.5(2) . . ?
C47 C41 Pt1 114.9(2) . . ?
C41 C42 C43 126.5(3) . . ?
C41 C42 H42 116.8 . . ?
C43 C42 H42 116.8 . . ?
O44B C43 O45B 116.3(11) . . ?
O44 C43 O45 124.4(7) . . ?
O44 C43 C42 119.6(7) . . ?
O44B C43 C42 119.0(10) . . ?
O45B C43 C42 122.8(8) . . ?
O45 C43 C42 115.6(5) . . ?
C43 O45 C46 106.7(8) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 O45B C46B 106.5(12) . . ?
O45B C46B H46D 109.5 . . ?
O45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
O45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
O48 C47 O49 123.8(3) . . ?
O48 C47 C41 123.6(3) . . ?
O49 C47 C41 112.4(2) . . ?
C47 O49 C50 113.6(3) . . ?
O49 C50 H50A 109.5 . . ?
O49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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 O48 0.95 2.56 3.500(4) 172.0 4_575 yes
C11 H11 Cl1 0.95 2.77 3.376(3) 122.6 . yes
C42 H42 Cl1 0.95 2.53 3.211(3) 128.8 . yes

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_dpc47b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2018875'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 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            'C32 H27 Cl N2 Pt'
_chemical_formula_weight         670.09

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'
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/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                   11.991(6)
_cell_length_b                   16.041(8)
_cell_length_c                   13.873(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.484(18)
_cell_angle_gamma                90
_cell_volume                     2559(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      30.13

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.612
_shelx_estimated_absorpt_T_min   0.415
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_T_max  0.7460
_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 100 CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167




_diffrn_reflns_number            210502
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         30.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7495
_reflns_number_gt                7112
_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)+(0.0125P)²+2.5427P] 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         7495
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0133
_refine_ls_wR_factor_ref         0.0318
_refine_ls_wR_factor_gt          0.0313
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_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 0.28707(2) 0.45296(2) 0.67435(2) 0.00912(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41882(3) 0.56940(2) 0.73456(3) 0.01604(7) Uani 1 1 d . . . . .
N1 N 0.31207(11) 0.39586(8) 0.81825(9) 0.0120(2) Uani 1 1 d . . . . .
N2 N 0.42873(11) 0.38499(8) 0.64781(10) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.18355(12) 0.35260(9) 0.63353(11) 0.0119(2) Uani 1 1 d . . . . .
C2 C 0.11010(14) 0.33567(10) 0.53795(11) 0.0154(3) Uani 1 1 d . . . . .
H2 H 0.105791 0.374112 0.484925 0.019 Uiso 1 1 calc R U . . .
C3 C 0.04262(15) 0.26310(11) 0.51871(13) 0.0203(3) Uani 1 1 d . . . . .
C4 C 0.05154(16) 0.20639(11) 0.59691(14) 0.0230(3) Uani 1 1 d . . . . .
H4 H 0.008559 0.155852 0.584125 0.028 Uiso 1 1 calc R U . . .
C5 C 0.12229(15) 0.22282(10) 0.69303(13) 0.0204(3) Uani 1 1 d . . . . .
H5 H 0.126599 0.183938 0.745611 0.024 Uiso 1 1 calc R U . . .
C6 C 0.18739(13) 0.29660(9) 0.71277(11) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.25650(13) 0.32164(9) 0.81417(11) 0.0132(3) Uani 1 1 d . . . . .
C8 C 0.26572(15) 0.27634(10) 0.90203(12) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.226861 0.224399 0.899158 0.022 Uiso 1 1 calc R U . . .
C9 C 0.33208(15) 0.30773(11) 0.99358(12) 0.0202(3) Uani 1 1 d . . . . .
H9 H 0.337031 0.278249 1.054038 0.024 Uiso 1 1 calc R U . . .
C10 C 0.39106(14) 0.38239(11) 0.99620(12) 0.0189(3) Uani 1 1 d . . . . .
H10 H 0.438467 0.404132 1.057965 0.023 Uiso 1 1 calc R U . . .
C11 C 0.37933(13) 0.42469(10) 0.90659(11) 0.0152(3) Uani 1 1 d . . . . .
H11 H 0.420134 0.475614 0.907753 0.018 Uiso 1 1 calc R U . . .
C12 C -0.03736(18) 0.24652(13) 0.41516(14) 0.0309(4) Uani 1 1 d . . . . .
H12A H -0.094555 0.204035 0.419306 0.046 Uiso 1 1 calc R U . . .
H12B H 0.008232 0.226639 0.371261 0.046 Uiso 1 1 calc R U . . .
H12C H -0.077762 0.298099 0.387589 0.046 Uiso 1 1 calc R U . . .
C21 C 0.27030(13) 0.48857(9) 0.53172(11) 0.0121(3) Uani 1 1 d . . . . .
C22 C 0.19255(14) 0.54581(10) 0.47361(12) 0.0156(3) Uani 1 1 d . . . . .
H22 H 0.143363 0.576631 0.503468 0.019 Uiso 1 1 calc R U . . .
C23 C 0.18501(14) 0.55911(11) 0.37218(12) 0.0194(3) Uani 1 1 d . . . . .
C24 C 0.25557(16) 0.51203(12) 0.32862(12) 0.0221(3) Uani 1 1 d . . . . .
H24 H 0.246904 0.517173 0.258660 0.027 Uiso 1 1 calc R U . . .
C25 C 0.33787(15) 0.45801(11) 0.38555(12) 0.0198(3) Uani 1 1 d . . . . .
H25 H 0.387691 0.428220 0.355373 0.024 Uiso 1 1 calc R U . . .
C26 C 0.34783(13) 0.44717(9) 0.48789(11) 0.0139(3) Uani 1 1 d . . . . .
C27 C 0.43679(13) 0.39388(9) 0.55299(12) 0.0143(3) Uani 1 1 d . . . . .
C28 C 0.52663(14) 0.35489(10) 0.52431(13) 0.0196(3) Uani 1 1 d . . . . .
H28 H 0.533938 0.362358 0.458438 0.024 Uiso 1 1 calc R U . . .
C29 C 0.60469(15) 0.30534(11) 0.59297(14) 0.0227(3) Uani 1 1 d . . . . .
H29 H 0.666582 0.278951 0.574567 0.027 Uiso 1 1 calc R U . . .
C30 C 0.59284(15) 0.29402(11) 0.68894(14) 0.0224(3) Uani 1 1 d . . . . .
H30 H 0.644347 0.258593 0.736057 0.027 Uiso 1 1 calc R U . . .
C31 C 0.50414(14) 0.33568(10) 0.71388(13) 0.0173(3) Uani 1 1 d . . . . .
H31 H 0.496067 0.329364 0.779655 0.021 Uiso 1 1 calc R U . . .
C32 C 0.10520(16) 0.62441(13) 0.31158(14) 0.0270(4) Uani 1 1 d . . . . .
H32A H 0.100080 0.617515 0.240265 0.040 Uiso 1 1 calc R U . . .
H32B H 0.135875 0.679930 0.334006 0.040 Uiso 1 1 calc R U . . .
H32C H 0.027642 0.618306 0.320994 0.040 Uiso 1 1 calc R U . . .
C41 C 0.13803(13) 0.51085(10) 0.67751(11) 0.0145(3) Uani 1 1 d . . . . .
H41 H 0.084809 0.518488 0.612832 0.017 Uiso 1 1 calc R U . . .
C42 C 0.09966(14) 0.54029(10) 0.75177(12) 0.0169(3) Uani 1 1 d . . . . .
H42 H 0.021438 0.559348 0.732214 0.020 Uiso 1 1 calc R U . . .
C43 C 0.16056(14) 0.54793(10) 0.86086(12) 0.0167(3) Uani 1 1 d . . . . .
C44 C 0.12421(15) 0.50085(11) 0.93094(13) 0.0208(3) Uani 1 1 d . . . . .
H44 H 0.061179 0.463041 0.908487 0.025 Uiso 1 1 calc R U . . .
C46 C 0.27024(18) 0.56460(13) 1.06718(14) 0.0284(4) Uani 1 1 d . . . . .
H46 H 0.308443 0.569534 1.137002 0.034 Uiso 1 1 calc R U . . .
C45 C 0.17926(18) 0.50861(13) 1.03347(14) 0.0272(4) Uani 1 1 d . . . . .
H45 H 0.154469 0.475543 1.080354 0.033 Uiso 1 1 calc R U . . .
C47 C 0.30496(16) 0.61313(12) 0.99855(13) 0.0239(3) Uani 1 1 d . . . . .
H47 H 0.366142 0.652338 1.021479 0.029 Uiso 1 1 calc R U . . .
C48 C 0.25065(15) 0.60488(10) 0.89581(12) 0.0193(3) Uani 1 1 d . . . . .
H48 H 0.275357 0.638412 0.849270 0.023 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 2.0135(16) . ?
Pt1 C21 2.0141(17) . ?
Pt1 C41 2.0255(18) . ?
Pt1 N2 2.1365(15) . ?
Pt1 N1 2.1388(15) . ?
Pt1 Cl1 2.4358(9) . ?
N1 C11 1.344(2) . ?
N1 C7 1.358(2) . ?
N2 C31 1.346(2) . ?
N2 C27 1.354(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.410(2) . ?
C2 C3 1.399(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(3) . ?
C3 C12 1.508(2) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.472(2) . ?
C7 C8 1.396(2) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.391(2) . ?
C21 C26 1.413(2) . ?
C22 C23 1.401(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C32 1.504(2) . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.462(2) . ?
C27 C28 1.398(2) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.328(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.487(2) . ?
C42 H42 0.9500 . ?
C43 C48 1.393(2) . ?
C43 C44 1.395(2) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C46 C47 1.382(3) . ?
C46 C45 1.388(3) . ?
C46 H46 0.9500 . ?
C45 H45 0.9500 . ?
C47 C48 1.395(2) . ?
C47 H47 0.9500 . ?
C48 H48 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 93.94(6) . . ?
C1 Pt1 C41 83.99(7) . . ?
C21 Pt1 C41 92.78(6) . . ?
C1 Pt1 N2 90.02(6) . . ?
C21 Pt1 N2 80.68(6) . . ?
C41 Pt1 N2 170.83(6) . . ?
C1 Pt1 N1 80.33(6) . . ?
C21 Pt1 N1 170.74(5) . . ?
C41 Pt1 N1 93.84(6) . . ?
N2 Pt1 N1 91.99(5) . . ?
C1 Pt1 Cl1 176.04(4) . . ?
C21 Pt1 Cl1 89.64(5) . . ?
C41 Pt1 Cl1 97.56(6) . . ?
N2 Pt1 Cl1 88.87(5) . . ?
N1 Pt1 Cl1 95.90(4) . . ?
C11 N1 C7 120.02(13) . . ?
C11 N1 Pt1 126.36(11) . . ?
C7 N1 Pt1 113.55(10) . . ?
C31 N2 C27 120.27(14) . . ?
C31 N2 Pt1 126.56(11) . . ?
C27 N2 Pt1 113.15(10) . . ?
C2 C1 C6 119.29(14) . . ?
C2 C1 Pt1 126.57(11) . . ?
C6 C1 Pt1 114.14(11) . . ?
C1 C2 C3 121.22(15) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.75(15) . . ?
C4 C3 C12 120.88(16) . . ?
C2 C3 C12 120.37(16) . . ?
C5 C4 C3 120.94(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.20(16) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.50(15) . . ?
C5 C6 C7 123.29(14) . . ?
C1 C6 C7 117.14(14) . . ?
N1 C7 C8 120.24(14) . . ?
N1 C7 C6 114.57(13) . . ?
C8 C7 C6 125.17(14) . . ?
C9 C8 C7 119.53(15) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.55(15) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.52(15) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 122.06(15) . . ?
N1 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
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 118.39(14) . . ?
C22 C21 Pt1 128.33(11) . . ?
C26 C21 Pt1 113.27(11) . . ?
C21 C22 C23 121.62(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 118.62(15) . . ?
C24 C23 C32 120.22(15) . . ?
C22 C23 C32 121.13(16) . . ?
C25 C24 C23 121.04(15) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.93(15) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.02(15) . . ?
C25 C26 C27 122.40(14) . . ?
C21 C26 C27 117.57(14) . . ?
N2 C27 C28 120.19(15) . . ?
N2 C27 C26 114.91(13) . . ?
C28 C27 C26 124.89(15) . . ?
C29 C28 C27 119.16(16) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.13(15) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.17(16) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N2 C31 C30 122.01(16) . . ?
N2 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
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 Pt1 132.96(12) . . ?
C42 C41 H41 113.5 . . ?
Pt1 C41 H41 113.5 . . ?
C41 C42 C43 129.82(15) . . ?
C41 C42 H42 115.1 . . ?
C43 C42 H42 115.1 . . ?
C48 C43 C44 118.52(16) . . ?
C48 C43 C42 121.12(15) . . ?
C44 C43 C42 120.28(15) . . ?
C45 C44 C43 120.79(17) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C47 C46 C45 119.60(17) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C45 C44 120.08(17) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C47 C48 120.38(17) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.60(15) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?

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
C11 H11 Cl1 0.95 2.83 3.457(2) 124.3 .

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_DPD28A_0MSP_a
_database_code_depnum_ccdc_archive 'CCDC 2018878'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H49 B Cl3 N3 Pt'
_chemical_formula_weight         1088.24

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'
B B 0.0013 0.0007 '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      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                   13.989(3)
_cell_length_b                   14.570(3)
_cell_length_c                   14.971(3)
_cell_angle_alpha                66.227(6)
_cell_angle_beta                 63.842(6)
_cell_angle_gamma                67.391(6)
_cell_volume                     2425.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9365
_cell_measurement_theta_min      5.53
_cell_measurement_theta_max      30.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.099
_shelx_estimated_absorpt_T_min   0.457
_shelx_estimated_absorpt_T_max   0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_T_max  0.7435
_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'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 9.4
_diffrn_reflns_number            157369
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14777
_reflns_number_gt                14146
_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)+(0.0219P)²+1.3845P] 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         14777
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Pt1 Pt 0.32870(2) 0.81562(2) 0.58797(2) 0.01389(2) Uani 1 1 d . . . . .
C1 C 0.23377(13) 0.92697(13) 0.50620(12) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.26055(12) 0.92492(10) 0.67311(11) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.21161(14) 0.92130(14) 0.42657(13) 0.0207(3) Uani 1 1 d . . . . .
H2 H 0.245052 0.860043 0.404676 0.025 Uiso 1 1 calc R U . . .
N2 N 0.20240(11) 0.73627(10) 0.67349(10) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.14134(15) 1.00379(16) 0.37849(14) 0.0255(4) Uani 1 1 d . . . . .
N3 N 0.43711(11) 0.70988(11) 0.67047(11) 0.0167(2) Uani 1 1 d . . . . .
C4 C 0.09487(17) 1.09438(16) 0.40920(15) 0.0311(4) Uani 1 1 d . . . . .
H4 H 0.049833 1.152171 0.374602 0.037 Uiso 1 1 calc R U . . .
C5 C 0.11358(17) 1.10118(15) 0.48964(15) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.080087 1.162874 0.510781 0.034 Uiso 1 1 calc R U . . .
C6 C 0.18176(14) 1.01731(13) 0.53982(13) 0.0200(3) Uani 1 1 d . . . . .
C7 C 0.19610(14) 1.01508(13) 0.63195(12) 0.0191(3) Uani 1 1 d . . . . .
C8 C 0.14765(17) 1.09422(14) 0.68010(15) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.103327 1.157930 0.651297 0.033 Uiso 1 1 calc R U . . .
C9 C 0.16434(18) 1.07966(15) 0.77020(15) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.131934 1.133456 0.803038 0.036 Uiso 1 1 calc R U . . .
C10 C 0.22870(16) 0.98598(14) 0.81201(14) 0.0251(3) Uani 1 1 d . . . . .
H10 H 0.239612 0.974008 0.874487 0.030 Uiso 1 1 calc R U . . .
C11 C 0.27648(15) 0.91063(13) 0.76059(13) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.321916 0.846848 0.787796 0.024 Uiso 1 1 calc R U . . .
C12 C 0.11459(18) 0.9944(2) 0.29566(16) 0.0360(5) Uani 1 1 d . . . . .
H12A H 0.131616 1.051538 0.232717 0.054 Uiso 1 1 calc R U . . .
H12B H 0.036206 0.997223 0.320427 0.054 Uiso 1 1 calc R U . . .
H12C H 0.158592 0.928221 0.280099 0.054 Uiso 1 1 calc R U . . .
C21 C 0.37983(14) 0.71564(13) 0.50471(13) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.47374(14) 0.70618(14) 0.41783(13) 0.0215(3) Uani 1 1 d . . . . .
H22 H 0.521010 0.750216 0.392645 0.026 Uiso 1 1 calc R U . . .
C23 C 0.50004(16) 0.63323(15) 0.36677(15) 0.0268(4) Uani 1 1 d . . . . .
C24 C 0.43019(18) 0.56873(17) 0.40474(16) 0.0320(4) Uani 1 1 d . . . . .
H24 H 0.446951 0.519093 0.370539 0.038 Uiso 1 1 calc R U . . .
C25 C 0.33684(17) 0.57612(15) 0.49155(16) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.290301 0.531393 0.516708 0.034 Uiso 1 1 calc R U . . .
C26 C 0.31071(14) 0.64930(13) 0.54246(13) 0.0195(3) Uani 1 1 d . . . . .
C27 C 0.21420(13) 0.65997(13) 0.63638(13) 0.0178(3) Uani 1 1 d . . . . .
C28 C 0.13930(15) 0.59875(14) 0.68846(15) 0.0241(3) Uani 1 1 d . . . . .
H28 H 0.146689 0.545825 0.662432 0.029 Uiso 1 1 calc R U . . .
C29 C 0.05395(15) 0.61534(15) 0.77838(15) 0.0250(3) Uani 1 1 d . . . . .
H29 H 0.003362 0.573026 0.815015 0.030 Uiso 1 1 calc R U . . .
C30 C 0.04275(14) 0.69430(14) 0.81472(14) 0.0226(3) Uani 1 1 d . . . . .
H30 H -0.015782 0.707268 0.875803 0.027 Uiso 1 1 calc R U . . .
C31 C 0.11858(13) 0.75336(13) 0.76005(12) 0.0182(3) Uani 1 1 d . . . . .
H31 H 0.111423 0.807608 0.784172 0.022 Uiso 1 1 calc R U . . .
C32 C 0.60285(19) 0.62469(18) 0.27271(17) 0.0373(5) Uani 1 1 d . . . . .
H32A H 0.583688 0.663547 0.209597 0.056 Uiso 1 1 calc R U . . .
H32B H 0.636275 0.551685 0.273855 0.056 Uiso 1 1 calc R U . . .
H32C H 0.655228 0.653310 0.273690 0.056 Uiso 1 1 calc R U . . .
C41 C 0.45994(15) 0.87565(14) 0.50830(13) 0.0215(3) Uani 1 1 d . . . . .
H41 H 0.460918 0.936146 0.450989 0.026 Uiso 1 1 calc R U . . .
C42 C 0.54635(15) 0.82442(15) 0.54155(14) 0.0246(3) Uani 1 1 d . . . . .
H42 H 0.611557 0.848046 0.509007 0.029 Uiso 1 1 calc R U . . .
C43 C 0.53696(14) 0.73128(14) 0.62926(14) 0.0216(3) Uani 1 1 d . . . . .
C44 C 0.61953(15) 0.66574(16) 0.67125(16) 0.0273(4) Uani 1 1 d . . . . .
H44 H 0.689272 0.680560 0.643177 0.033 Uiso 1 1 calc R U . . .
C45 C 0.59920(15) 0.57927(16) 0.75381(16) 0.0287(4) Uani 1 1 d . . . . .
H45 H 0.655653 0.533992 0.781773 0.034 Uiso 1 1 calc R U . . .
C46 C 0.49643(15) 0.55780(14) 0.79654(14) 0.0232(3) Uani 1 1 d . . . . .
C47 C 0.41781(14) 0.62626(13) 0.75198(13) 0.0186(3) Uani 1 1 d . . . . .
H47 H 0.346980 0.613620 0.780257 0.022 Uiso 1 1 calc R U . . .
C48 C 0.47252(18) 0.46405(16) 0.88626(17) 0.0317(4) Uani 1 1 d . . . . .
H48A H 0.397213 0.461247 0.903879 0.048 Uiso 1 1 calc R U . . .
H48B H 0.480305 0.468345 0.946289 0.048 Uiso 1 1 calc R U . . .
H48C H 0.524443 0.401399 0.867124 0.048 Uiso 1 1 calc R U . . .
B1 B 0.90422(15) 0.33715(14) 0.86097(14) 0.0177(3) Uani 1 1 d . . . . .
C51 C 0.96245(15) 0.34716(12) 0.73474(13) 0.0213(3) Uani 1 1 d . . . . .
C52 C 0.90305(18) 0.35771(15) 0.67456(15) 0.0287(4) Uani 1 1 d . . . . .
H52 H 0.827396 0.357815 0.707541 0.034 Uiso 1 1 calc R U . . .
C53 C 0.9508(2) 0.36802(16) 0.56831(16) 0.0356(5) Uani 1 1 d . . . . .
H53 H 0.907685 0.373890 0.530971 0.043 Uiso 1 1 calc R U . . .
C54 C 1.0599(2) 0.36979(16) 0.51697(15) 0.0382(5) Uani 1 1 d . . . . .
H54 H 1.092437 0.376162 0.444749 0.046 Uiso 1 1 calc R U . . .
C55 C 1.1211(2) 0.36212(16) 0.57252(15) 0.0348(5) Uani 1 1 d . . . . .
H55 H 1.195984 0.364745 0.538009 0.042 Uiso 1 1 calc R U . . .
C56 C 1.07315(17) 0.35052(14) 0.67929(14) 0.0264(4) Uani 1 1 d . . . . .
H56 H 1.117043 0.344668 0.715850 0.032 Uiso 1 1 calc R U . . .
C61 C 0.86215(13) 0.45350(12) 0.87659(13) 0.0172(3) Uani 1 1 d . . . . .
C62 C 0.83072(14) 0.54360(13) 0.80245(14) 0.0208(3) Uani 1 1 d . . . . .
H62 H 0.838843 0.537871 0.738330 0.025 Uiso 1 1 calc R U . . .
C63 C 0.78791(16) 0.64160(14) 0.81881(17) 0.0272(4) Uani 1 1 d . . . . .
H63 H 0.766413 0.700463 0.766778 0.033 Uiso 1 1 calc R U . . .
C64 C 0.77666(16) 0.65329(14) 0.91075(17) 0.0272(4) Uani 1 1 d . . . . .
H64 H 0.747167 0.719706 0.922385 0.033 Uiso 1 1 calc R U . . .
C65 C 0.80928(15) 0.56618(14) 0.98550(15) 0.0250(3) Uani 1 1 d . . . . .
H65 H 0.803643 0.572965 1.048262 0.030 Uiso 1 1 calc R U . . .
C66 C 0.85030(14) 0.46875(13) 0.96841(13) 0.0209(3) Uani 1 1 d . . . . .
H66 H 0.871148 0.410163 1.020987 0.025 Uiso 1 1 calc R U . . .
C71 C 0.79758(14) 0.28718(12) 0.91158(13) 0.0184(3) Uani 1 1 d . . . . .
C72 C 0.70269(14) 0.31578(13) 0.99252(13) 0.0202(3) Uani 1 1 d . . . . .
H72 H 0.698175 0.368463 1.017303 0.024 Uiso 1 1 calc R U . . .
C73 C 0.61474(15) 0.27020(14) 1.03815(14) 0.0241(3) Uani 1 1 d . . . . .
H73 H 0.552593 0.291197 1.093604 0.029 Uiso 1 1 calc R U . . .
C74 C 0.61779(17) 0.19427(15) 1.00276(16) 0.0281(4) Uani 1 1 d . . . . .
H74 H 0.557196 0.164363 1.032148 0.034 Uiso 1 1 calc R U . . .
C75 C 0.71055(19) 0.16275(15) 0.92390(17) 0.0307(4) Uani 1 1 d . . . . .
H75 H 0.713926 0.110419 0.899304 0.037 Uiso 1 1 calc R U . . .
C76 C 0.79883(17) 0.20720(14) 0.88046(15) 0.0261(4) Uani 1 1 d . . . . .
H76 H 0.862356 0.182779 0.827848 0.031 Uiso 1 1 calc R U . . .
C81 C 0.99279(14) 0.26197(12) 0.92169(12) 0.0180(3) Uani 1 1 d . . . . .
C82 C 1.08453(14) 0.29206(13) 0.90652(14) 0.0212(3) Uani 1 1 d . . . . .
H82 H 1.090287 0.360732 0.866518 0.025 Uiso 1 1 calc R U . . .
C83 C 1.16697(15) 0.22554(15) 0.94761(15) 0.0244(3) Uani 1 1 d . . . . .
H83 H 1.229280 0.247899 0.932539 0.029 Uiso 1 1 calc R U . . .
C84 C 1.15810(16) 0.12598(15) 1.01098(15) 0.0268(4) Uani 1 1 d . . . . .
H84 H 1.214344 0.079805 1.038888 0.032 Uiso 1 1 calc R U . . .
C85 C 1.06595(16) 0.09540(14) 1.03262(14) 0.0259(4) Uani 1 1 d . . . . .
H85 H 1.057524 0.028717 1.077680 0.031 Uiso 1 1 calc R U . . .
C86 C 0.98573(15) 0.16216(13) 0.98850(13) 0.0212(3) Uani 1 1 d . . . . .
H86 H 0.923546 0.139278 1.004221 0.025 Uiso 1 1 calc R U . . .
C99 C 0.44008(18) 0.99235(18) 0.22433(18) 0.0358(5) Uani 1 1 d . . . . .
H99 H 0.396771 0.944611 0.284491 0.043 Uiso 1 1 calc R U . . .
Cl88 Cl 0.57677(5) 0.92248(4) 0.18226(5) 0.04619(14) Uani 1 1 d . . . . .
Cl89 Cl 0.42898(6) 1.09520(5) 0.26440(5) 0.04531(13) Uani 1 1 d . . . . .
Cl90 Cl 0.38376(6) 1.04205(7) 0.12388(7) 0.06027(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 C41 2.0052(17) . ?
Pt1 C21 2.0161(16) . ?
Pt1 C1 2.0174(16) . ?
Pt1 N1 2.1135(14) . ?
Pt1 N2 2.1167(14) . ?
Pt1 N3 2.1260(14) . ?
C1 C2 1.396(2) . ?
C1 C6 1.411(2) . ?
N1 C11 1.345(2) . ?
N1 C7 1.358(2) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
N2 C31 1.346(2) . ?
N2 C27 1.359(2) . ?
C3 C4 1.394(3) . ?
C3 C12 1.511(3) . ?
N3 C47 1.345(2) . ?
N3 C43 1.360(2) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(2) . ?
C7 C8 1.395(2) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.391(2) . ?
C21 C26 1.409(2) . ?
C22 C23 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 C32 1.512(3) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.471(2) . ?
C27 C28 1.393(2) . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.343(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.460(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(3) . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(2) . ?
C46 C48 1.503(3) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 C61 1.645(2) . ?
B1 C81 1.646(3) . ?
B1 C71 1.650(3) . ?
B1 C51 1.664(3) . ?
C51 C52 1.406(3) . ?
C51 C56 1.408(3) . ?
C52 C53 1.395(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.400(2) . ?
C61 C66 1.408(2) . ?
C62 C63 1.397(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.403(2) . ?
C71 C76 1.411(2) . ?
C72 C73 1.394(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.406(2) . ?
C81 C82 1.409(2) . ?
C82 C83 1.390(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.386(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C99 Cl88 1.746(2) . ?
C99 Cl89 1.759(2) . ?
C99 Cl90 1.770(3) . ?
C99 H99 1.0000 . ?

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
C41 Pt1 C21 95.47(7) . . ?
C41 Pt1 C1 95.17(7) . . ?
C21 Pt1 C1 94.93(7) . . ?
C41 Pt1 N1 88.08(6) . . ?
C21 Pt1 N1 174.53(6) . . ?
C1 Pt1 N1 80.59(6) . . ?
C41 Pt1 N2 173.79(6) . . ?
C21 Pt1 N2 80.56(6) . . ?
C1 Pt1 N2 89.95(6) . . ?
N1 Pt1 N2 96.24(5) . . ?
C41 Pt1 N3 79.67(7) . . ?
C21 Pt1 N3 88.38(6) . . ?
C1 Pt1 N3 174.14(6) . . ?
N1 Pt1 N3 96.36(5) . . ?
N2 Pt1 N3 95.37(5) . . ?
C2 C1 C6 118.93(15) . . ?
C2 C1 Pt1 127.45(13) . . ?
C6 C1 Pt1 113.55(12) . . ?
C11 N1 C7 120.68(14) . . ?
C11 N1 Pt1 125.39(11) . . ?
C7 N1 Pt1 113.93(11) . . ?
C3 C2 C1 121.33(17) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C31 N2 C27 120.49(14) . . ?
C31 N2 Pt1 125.34(11) . . ?
C27 N2 Pt1 114.11(11) . . ?
C4 C3 C2 118.98(17) . . ?
C4 C3 C12 120.53(18) . . ?
C2 C3 C12 120.49(19) . . ?
C47 N3 C43 120.02(15) . . ?
C47 N3 Pt1 127.18(11) . . ?
C43 N3 Pt1 112.73(11) . . ?
C5 C4 C3 120.80(17) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.17(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.68(16) . . ?
C5 C6 C7 123.00(16) . . ?
C1 C6 C7 117.16(14) . . ?
N1 C7 C8 119.48(16) . . ?
N1 C7 C6 114.49(14) . . ?
C8 C7 C6 126.00(16) . . ?
C9 C8 C7 119.86(17) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.59(17) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 118.42(17) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N1 C11 C10 121.93(16) . . ?
N1 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
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 119.05(15) . . ?
C22 C21 Pt1 127.04(13) . . ?
C26 C21 Pt1 113.91(12) . . ?
C21 C22 C23 121.41(17) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.76(17) . . ?
C24 C23 C32 121.11(17) . . ?
C22 C23 C32 120.13(18) . . ?
C25 C24 C23 120.86(17) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.24(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.68(16) . . ?
C25 C26 C27 123.18(16) . . ?
C21 C26 C27 117.13(14) . . ?
N2 C27 C28 119.79(15) . . ?
N2 C27 C26 114.27(14) . . ?
C28 C27 C26 125.92(15) . . ?
C29 C28 C27 119.72(16) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.64(16) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 118.50(16) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
N2 C31 C30 121.84(16) . . ?
N2 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 Pt1 115.37(13) . . ?
C42 C41 H41 122.3 . . ?
Pt1 C41 H41 122.3 . . ?
C41 C42 C43 117.94(16) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
N3 C43 C44 119.78(17) . . ?
N3 C43 C42 114.22(15) . . ?
C44 C43 C42 126.00(17) . . ?
C45 C44 C43 119.60(17) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.57(17) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 117.01(17) . . ?
C47 C46 C48 121.49(17) . . ?
C45 C46 C48 121.49(17) . . ?
N3 C47 C46 123.01(16) . . ?
N3 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C61 B1 C81 109.61(13) . . ?
C61 B1 C71 109.09(13) . . ?
C81 B1 C71 108.60(13) . . ?
C61 B1 C51 108.75(13) . . ?
C81 B1 C51 110.52(13) . . ?
C71 B1 C51 110.26(13) . . ?
C52 C51 C56 114.98(17) . . ?
C52 C51 B1 122.26(16) . . ?
C56 C51 B1 122.70(16) . . ?
C53 C52 C51 122.6(2) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 118.84(19) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 122.7(2) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
C62 C61 C66 115.20(15) . . ?
C62 C61 B1 122.84(15) . . ?
C66 C61 B1 121.89(14) . . ?
C63 C62 C61 122.76(17) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C64 C63 C62 120.28(17) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 118.85(16) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 120.03(17) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 122.84(16) . . ?
C65 C66 H66 118.6 . . ?
C61 C66 H66 118.6 . . ?
C72 C71 C76 115.16(16) . . ?
C72 C71 B1 122.95(14) . . ?
C76 C71 B1 121.78(15) . . ?
C73 C72 C71 122.81(16) . . ?
C73 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C74 C73 C72 120.13(18) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C73 118.93(17) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 120.43(18) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C75 C76 C71 122.49(18) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
C86 C81 C82 115.09(16) . . ?
C86 C81 B1 123.04(15) . . ?
C82 C81 B1 121.82(14) . . ?
C83 C82 C81 122.80(16) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C82 C83 C84 119.94(17) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 118.99(17) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C86 120.18(17) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 122.82(17) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
Cl88 C99 Cl89 111.31(12) . . ?
Cl88 C99 Cl90 110.28(13) . . ?
Cl89 C99 Cl90 109.33(13) . . ?
Cl88 C99 H99 108.6 . . ?
Cl89 C99 H99 108.6 . . ?
Cl90 C99 H99 108.6 . . ?

_refine_diff_density_max         0.907
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_dpc_58b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2018876'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 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            'C29 H27 Cl3 N2 O2 Pt'
_chemical_formula_weight         736.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.5931(12)
_cell_length_b                   10.5622(8)
_cell_length_c                   15.6839(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.297(3)
_cell_angle_gamma                90
_cell_volume                     2748.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    5.428
_shelx_estimated_absorpt_T_min   0.260
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5121
_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 100 CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167




_diffrn_reflns_number            102406
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_full        29.000
_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             8462
_reflns_number_gt                7093
_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 dichloromethane is disordered over two positions, 61:39%.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+3.6214P] 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         8462
_refine_ls_number_parameters     365
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.044
_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 0.21793(2) 0.67673(2) 0.48114(2) 0.01477(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15305(4) 0.50905(7) 0.55998(4) 0.02343(14) Uani 1 1 d . . . . .
N1 N 0.12547(14) 0.6925(2) 0.38469(14) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.26433(18) 0.8177(3) 0.41134(17) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.33642(18) 0.8811(3) 0.42748(19) 0.0246(6) Uani 1 1 d . . . . .
H2 H 0.369543 0.856909 0.474924 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3608(2) 0.9798(3) 0.3749(2) 0.0321(7) Uani 1 1 d . . . . .
C4 C 0.3118(2) 1.0137(3) 0.3059(2) 0.0327(7) Uani 1 1 d . . . . .
H4 H 0.327828 1.081494 0.270222 0.039 Uiso 1 1 calc R U . . .
C5 C 0.24058(19) 0.9516(3) 0.28778(19) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.208371 0.975435 0.239567 0.031 Uiso 1 1 calc R U . . .
C6 C 0.21587(18) 0.8531(3) 0.34081(17) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.13931(17) 0.7854(3) 0.32701(17) 0.0186(5) Uani 1 1 d . . . . .
C8 C 0.08262(19) 0.8130(3) 0.26281(18) 0.0226(6) Uani 1 1 d . . . . .
H8 H 0.093446 0.875842 0.221305 0.027 Uiso 1 1 calc R U . . .
C9 C 0.01053(18) 0.7478(3) 0.26026(18) 0.0254(6) Uani 1 1 d . . . . .
H9 H -0.028812 0.765655 0.216984 0.031 Uiso 1 1 calc R U . . .
C10 C -0.00417(18) 0.6561(3) 0.32116(19) 0.0249(6) Uani 1 1 d . . . . .
H10 H -0.054186 0.612306 0.321197 0.030 Uiso 1 1 calc R U . . .
C11 C 0.05530(17) 0.6292(3) 0.38204(18) 0.0222(6) Uani 1 1 d . . . . .
H11 H 0.046179 0.564503 0.422792 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4392(3) 1.0467(4) 0.3925(3) 0.0528(11) Uani 1 1 d . . . . .
H12A H 0.483759 0.994668 0.372097 0.079 Uiso 1 1 calc R U . . .
H12B H 0.446156 1.060752 0.453955 0.079 Uiso 1 1 calc R U . . .
H12C H 0.439032 1.128354 0.362779 0.079 Uiso 1 1 calc R U . . .
N2 N 0.16071(14) 0.8119(2) 0.55965(14) 0.0172(4) Uani 1 1 d . . . . .
C21 C 0.30282(17) 0.6926(3) 0.57420(17) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.37611(18) 0.6280(3) 0.58277(19) 0.0235(6) Uani 1 1 d . . . . .
H22 H 0.389495 0.566019 0.541519 0.028 Uiso 1 1 calc R U . . .
C23 C 0.42985(19) 0.6520(3) 0.6500(2) 0.0286(7) Uani 1 1 d . . . . .
C24 C 0.41084(18) 0.7438(3) 0.7094(2) 0.0276(7) Uani 1 1 d . . . . .
H24 H 0.447423 0.761542 0.755313 0.033 Uiso 1 1 calc R U . . .
C25 C 0.33951(18) 0.8095(3) 0.70236(19) 0.0229(6) Uani 1 1 d . . . . .
H25 H 0.327318 0.872644 0.743251 0.028 Uiso 1 1 calc R U . . .
C26 C 0.28481(16) 0.7842(3) 0.63554(17) 0.0172(5) Uani 1 1 d . . . . .
C27 C 0.20759(17) 0.8491(3) 0.62732(17) 0.0174(5) Uani 1 1 d . . . . .
C28 C 0.17926(19) 0.9411(3) 0.68297(18) 0.0237(6) Uani 1 1 d . . . . .
H28 H 0.211610 0.967246 0.730524 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1042(2) 0.9940(3) 0.6688(2) 0.0272(6) Uani 1 1 d . . . . .
H29 H 0.085125 1.058346 0.705558 0.033 Uiso 1 1 calc R U . . .
C30 C 0.05689(19) 0.9527(3) 0.60069(19) 0.0268(6) Uani 1 1 d . . . . .
H30 H 0.004545 0.986777 0.590677 0.032 Uiso 1 1 calc R U . . .
C31 C 0.08702(18) 0.8613(3) 0.54765(18) 0.0222(6) Uani 1 1 d . . . . .
H31 H 0.054482 0.832334 0.501006 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5078(2) 0.5795(4) 0.6586(3) 0.0488(10) Uani 1 1 d . . . . .
H32A H 0.536111 0.582551 0.604505 0.073 Uiso 1 1 calc R U . . .
H32B H 0.496347 0.491245 0.673278 0.073 Uiso 1 1 calc R U . . .
H32C H 0.541699 0.617669 0.703721 0.073 Uiso 1 1 calc R U . . .
C41 C 0.28691(17) 0.5563(3) 0.41367(17) 0.0201(5) Uani 1 1 d . . . . .
H41 H 0.337552 0.591081 0.398997 0.024 Uiso 1 1 calc R U . . .
C42 C 0.27601(18) 0.4405(3) 0.38612(18) 0.0243(6) Uani 1 1 d . . . . .
H42 H 0.320447 0.402704 0.358683 0.029 Uiso 1 1 calc R U . . .
O1 O 0.13717(13) 0.3832(2) 0.36093(14) 0.0299(5) Uani 1 1 d . . . . .
O2 O 0.22067(14) 0.2533(2) 0.43413(16) 0.0334(5) Uani 1 1 d . . . . .
C43 C 0.20263(19) 0.3609(3) 0.39257(19) 0.0245(6) Uani 1 1 d . . . . .
C44 C 0.1551(3) 0.1665(3) 0.4454(3) 0.0464(10) Uani 1 1 d . . . . .
H44A H 0.135549 0.136346 0.389559 0.070 Uiso 1 1 calc R U . . .
H44B H 0.111207 0.209575 0.474514 0.070 Uiso 1 1 calc R U . . .
H44C H 0.173730 0.094325 0.479804 0.070 Uiso 1 1 calc R U . . .
C91 C 0.3546(5) 0.2129(11) 0.0854(7) 0.078(3) Uani 0.611(6) 1 d D . P A 1
H91A H 0.324527 0.227400 0.031073 0.093 Uiso 0.611(6) 1 calc R U P A 1
H91B H 0.340097 0.127491 0.106080 0.093 Uiso 0.611(6) 1 calc R U P A 1
Cl92 Cl 0.3237(3) 0.3229(3) 0.1587(2) 0.1035(16) Uani 0.611(6) 1 d D U P A 1
Cl93 Cl 0.45635(18) 0.2148(2) 0.0653(2) 0.0727(8) Uani 0.611(6) 1 d D U P A 1
C91A C 0.3103(7) 0.1917(12) 0.1087(8) 0.062(4) Uani 0.389(6) 1 d D . P A 2
H91C H 0.308923 0.100114 0.122005 0.075 Uiso 0.389(6) 1 calc R U P A 2
H91D H 0.291754 0.202285 0.048661 0.075 Uiso 0.389(6) 1 calc R U P A 2
Cl94 Cl 0.4096(5) 0.2446(6) 0.1185(5) 0.128(4) Uani 0.389(6) 1 d D U P A 2
Cl95 Cl 0.2431(4) 0.2706(4) 0.1749(3) 0.114(3) Uani 0.389(6) 1 d D U P A 2


_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 2.012(3) . ?
Pt1 C21 2.012(3) . ?
Pt1 C41 2.025(3) . ?
Pt1 N2 2.123(2) . ?
Pt1 N1 2.137(2) . ?
Pt1 Cl1 2.4258(7) . ?
N1 C11 1.343(4) . ?
N1 C7 1.357(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 C12 1.501(5) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.470(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N2 C31 1.339(4) . ?
N2 C27 1.360(3) . ?
C21 C22 1.398(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 C32 1.506(5) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.456(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.309(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.485(4) . ?
C42 H42 0.9500 . ?
O1 C43 1.207(4) . ?
O2 C43 1.341(4) . ?
O2 C44 1.438(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C91 Cl92 1.721(8) . ?
C91 Cl93 1.724(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91A Cl94 1.743(11) . ?
C91A Cl95 1.752(11) . ?
C91A H91C 0.9900 . ?
C91A H91D 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
C1 Pt1 C21 93.60(11) . . ?
C1 Pt1 C41 87.29(12) . . ?
C21 Pt1 C41 92.10(11) . . ?
C1 Pt1 N2 89.96(10) . . ?
C21 Pt1 N2 80.69(10) . . ?
C41 Pt1 N2 172.12(10) . . ?
C1 Pt1 N1 80.47(10) . . ?
C21 Pt1 N1 170.63(10) . . ?
C41 Pt1 N1 94.83(10) . . ?
N2 Pt1 N1 91.99(9) . . ?
C1 Pt1 Cl1 175.98(9) . . ?
C21 Pt1 Cl1 90.15(8) . . ?
C41 Pt1 Cl1 94.04(8) . . ?
N2 Pt1 Cl1 89.19(6) . . ?
N1 Pt1 Cl1 95.63(6) . . ?
C11 N1 C7 119.9(2) . . ?
C11 N1 Pt1 126.25(19) . . ?
C7 N1 Pt1 113.49(18) . . ?
C2 C1 C6 119.4(3) . . ?
C2 C1 Pt1 126.6(2) . . ?
C6 C1 Pt1 114.0(2) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 C12 120.8(3) . . ?
C2 C3 C12 120.4(3) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 122.6(3) . . ?
C1 C6 C7 117.7(2) . . ?
N1 C7 C8 120.7(3) . . ?
N1 C7 C6 114.4(2) . . ?
C8 C7 C6 124.9(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N1 C11 C10 121.5(3) . . ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
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 . . ?
C31 N2 C27 120.1(2) . . ?
C31 N2 Pt1 126.84(19) . . ?
C27 N2 Pt1 113.05(18) . . ?
C22 C21 C26 118.0(3) . . ?
C22 C21 Pt1 128.5(2) . . ?
C26 C21 Pt1 113.5(2) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 C32 120.2(3) . . ?
C22 C23 C32 120.7(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 C27 122.1(3) . . ?
C21 C26 C27 117.7(2) . . ?
N2 C27 C28 119.7(3) . . ?
N2 C27 C26 114.8(2) . . ?
C28 C27 C26 125.5(3) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
N2 C31 C30 122.1(3) . . ?
N2 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
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 Pt1 133.2(2) . . ?
C42 C41 H41 113.4 . . ?
Pt1 C41 H41 113.4 . . ?
C41 C42 C43 127.9(3) . . ?
C41 C42 H42 116.1 . . ?
C43 C42 H42 116.1 . . ?
C43 O2 C44 116.1(3) . . ?
O1 C43 O2 123.7(3) . . ?
O1 C43 C42 126.4(3) . . ?
O2 C43 C42 109.8(3) . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl92 C91 Cl93 115.0(5) . . ?
Cl92 C91 H91A 108.5 . . ?
Cl93 C91 H91A 108.5 . . ?
Cl92 C91 H91B 108.5 . . ?
Cl93 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
Cl94 C91A Cl95 114.1(7) . . ?
Cl94 C91A H91C 108.7 . . ?
Cl95 C91A H91C 108.7 . . ?
Cl94 C91A H91D 108.7 . . ?
Cl95 C91A H91D 108.7 . . ?
H91C C91A H91D 107.6 . . ?

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
C10 H10 Cl1 0.95 2.82 3.582(3) 138.0 3_566
C11 H11 Cl1 0.95 2.82 3.439(3) 123.8 .


_refine_diff_density_max         2.335
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_DPD40b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2018874'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 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            'C31 H25 Cl3 F2 N2 Pt'
_chemical_formula_weight         764.97

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'
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                   11.7280(15)
_cell_length_b                   14.9916(19)
_cell_length_c                   16.163(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.038(4)
_cell_angle_gamma                90
_cell_volume                     2779.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9326
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      30.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.375
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5689
_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            121550
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8634
_reflns_number_gt                8025
_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)+(0.0206P)²+2.0393P] 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         8634
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
Pt1 Pt 0.32868(2) 0.71777(2) 0.53508(2) 0.01294(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40461(4) 0.86564(3) 0.52426(3) 0.01922(8) Uani 1 1 d . . . . .
N1 N 0.41808(12) 0.65846(10) 0.45696(8) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.24092(12) 0.77022(9) 0.61988(9) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.26040(14) 0.59723(11) 0.53407(10) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.17963(15) 0.56733(12) 0.58002(11) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.154500 0.605510 0.619608 0.023 Uiso 1 1 calc R U . . .
C3 C 0.13657(16) 0.48160(12) 0.56733(12) 0.0221(3) Uani 1 1 d . . . . .
F1 F 0.28362(11) 0.39383(8) 0.41315(8) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.16815(16) 0.42236(12) 0.51087(12) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.135793 0.364129 0.502778 0.028 Uiso 1 1 calc R U . . .
C5 C 0.24918(16) 0.45234(12) 0.46691(11) 0.0209(3) Uani 1 1 d . . . . .
F2 F 0.05815(11) 0.45311(8) 0.61313(8) 0.0303(3) Uani 1 1 d . . . . .
C6 C 0.29751(15) 0.53767(11) 0.47646(10) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.38937(15) 0.57173(11) 0.43626(10) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.44985(17) 0.52451(13) 0.38486(11) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.429231 0.464539 0.369661 0.027 Uiso 1 1 calc R U . . .
C9 C 0.54013(17) 0.56524(14) 0.35598(11) 0.0239(4) Uani 1 1 d . . . . .
H9 H 0.581604 0.533420 0.320815 0.029 Uiso 1 1 calc R U . . .
C10 C 0.56951(16) 0.65252(13) 0.37866(11) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.631958 0.681194 0.360121 0.027 Uiso 1 1 calc R U . . .
C11 C 0.50616(16) 0.69717(12) 0.42885(11) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.525543 0.757351 0.444009 0.023 Uiso 1 1 calc R U . . .
C21 C 0.04439(16) 0.75762(13) 0.45342(12) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.040826 0.701960 0.480857 0.025 Uiso 1 1 calc R U . . .
C22 C -0.00484(17) 0.76600(13) 0.36828(12) 0.0231(4) Uani 1 1 d . . . . .
H22 H -0.044587 0.716644 0.338531 0.028 Uiso 1 1 calc R U . . .
C23 C 0.00289(16) 0.84568(13) 0.32541(12) 0.0226(3) Uani 1 1 d . . . . .
C24 C 0.05885(17) 0.91738(13) 0.37150(13) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.066271 0.972003 0.343293 0.032 Uiso 1 1 calc R U . . .
C25 C 0.10416(17) 0.91081(12) 0.45798(13) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.138464 0.961496 0.488701 0.031 Uiso 1 1 calc R U . . .
C26 C 0.09926(14) 0.83003(11) 0.49948(11) 0.0179(3) Uani 1 1 d . . . . .
C27 C 0.14563(15) 0.82210(11) 0.59181(11) 0.0183(3) Uani 1 1 d . . . . .
C28 C 0.09016(17) 0.86560(13) 0.64818(13) 0.0245(4) Uani 1 1 d . . . . .
H28 H 0.025442 0.903405 0.627636 0.029 Uiso 1 1 calc R U . . .
C29 C 0.12939(17) 0.85379(14) 0.73465(13) 0.0260(4) Uani 1 1 d . . . . .
H29 H 0.091932 0.883128 0.773789 0.031 Uiso 1 1 calc R U . . .
C30 C 0.22361(16) 0.79878(13) 0.76266(12) 0.0219(3) Uani 1 1 d . . . . .
H30 H 0.249913 0.788221 0.821506 0.026 Uiso 1 1 calc R U . . .
C31 C 0.28063(15) 0.75843(12) 0.70453(11) 0.0168(3) Uani 1 1 d . . . . .
C32 C 0.38621(15) 0.70329(11) 0.73517(11) 0.0170(3) Uani 1 1 d . . . . .
C33 C 0.38357(16) 0.63512(13) 0.79302(11) 0.0212(3) Uani 1 1 d . . . . .
H33 H 0.313528 0.622866 0.811666 0.025 Uiso 1 1 calc R U . . .
C34 C 0.48322(17) 0.58464(13) 0.82382(11) 0.0233(4) Uani 1 1 d . . . . .
H34 H 0.479917 0.537640 0.862673 0.028 Uiso 1 1 calc R U . . .
C35 C 0.58745(16) 0.60198(12) 0.79856(11) 0.0211(3) Uani 1 1 d . . . . .
C36 C 0.59033(15) 0.67268(12) 0.74280(11) 0.0191(3) Uani 1 1 d . . . . .
H36 H 0.661359 0.686647 0.726239 0.023 Uiso 1 1 calc R U . . .
C37 C 0.49140(16) 0.72302(11) 0.71105(11) 0.0176(3) Uani 1 1 d . . . . .
H37 H 0.495092 0.770741 0.673027 0.021 Uiso 1 1 calc R U . . .
C38 C -0.0465(2) 0.85391(16) 0.23183(13) 0.0321(4) Uani 1 1 d . . . . .
H38A H 0.012599 0.835893 0.200317 0.048 Uiso 1 1 calc R U . . .
H38B H -0.069264 0.915951 0.218170 0.048 Uiso 1 1 calc R U . . .
H38C H -0.114999 0.815240 0.216182 0.048 Uiso 1 1 calc R U . . .
C39 C 0.69417(18) 0.54526(15) 0.82881(13) 0.0295(4) Uani 1 1 d . . . . .
H39A H 0.710433 0.510142 0.781453 0.044 Uiso 1 1 calc R U . . .
H39B H 0.680423 0.504995 0.873488 0.044 Uiso 1 1 calc R U . . .
H39C H 0.761016 0.583781 0.851154 0.044 Uiso 1 1 calc R U . . .
C91 C 0.2981(2) 0.4054(2) 0.90333(16) 0.0428(6) Uani 1 1 d . . . . .
H91A H 0.299596 0.468731 0.920771 0.051 Uiso 1 1 calc R U . . .
H91B H 0.379488 0.383386 0.914192 0.051 Uiso 1 1 calc R U . . .
Cl92 Cl 0.23614(6) 0.39677(5) 0.79418(4) 0.04570(14) Uani 1 1 d . . . . .
Cl93 Cl 0.21658(6) 0.34209(4) 0.96413(4) 0.04505(14) 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 C1 1.9753(17) . ?
Pt1 N1 2.0091(14) . ?
Pt1 N2 2.0358(14) . ?
Pt1 Cl1 2.4089(5) . ?
N1 C11 1.344(2) . ?
N1 C7 1.367(2) . ?
N2 C27 1.360(2) . ?
N2 C31 1.362(2) . ?
C1 C2 1.394(2) . ?
C1 C6 1.422(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 F2 1.364(2) . ?
C3 C4 1.378(3) . ?
F1 C5 1.354(2) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C7 1.461(2) . ?
C7 C8 1.393(2) . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C21 C22 1.383(3) . ?
C21 C26 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 C38 1.508(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.483(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.485(2) . ?
C32 C33 1.390(2) . ?
C32 C37 1.401(2) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 C39 1.508(3) . ?
C36 C37 1.390(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C91 Cl92 1.767(3) . ?
C91 Cl93 1.781(3) . ?
C91 H91A 0.9900 . ?
C91 H91B 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
C1 Pt1 N1 81.59(7) . . ?
C1 Pt1 N2 95.62(6) . . ?
N1 Pt1 N2 175.89(6) . . ?
C1 Pt1 Cl1 175.33(5) . . ?
N1 Pt1 Cl1 96.45(4) . . ?
N2 Pt1 Cl1 86.55(4) . . ?
C11 N1 C7 119.69(15) . . ?
C11 N1 Pt1 124.06(12) . . ?
C7 N1 Pt1 116.14(11) . . ?
C27 N2 C31 119.64(15) . . ?
C27 N2 Pt1 119.48(12) . . ?
C31 N2 Pt1 120.75(12) . . ?
C2 C1 C6 118.80(15) . . ?
C2 C1 Pt1 127.52(13) . . ?
C6 C1 Pt1 113.63(12) . . ?
C3 C2 C1 119.23(17) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
F2 C3 C4 117.54(16) . . ?
F2 C3 C2 118.56(17) . . ?
C4 C3 C2 123.90(17) . . ?
C5 C4 C3 116.20(17) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
F1 C5 C4 116.78(16) . . ?
F1 C5 C6 119.77(17) . . ?
C4 C5 C6 123.45(17) . . ?
C5 C6 C1 118.39(16) . . ?
C5 C6 C7 126.27(16) . . ?
C1 C6 C7 115.24(15) . . ?
N1 C7 C8 119.96(17) . . ?
N1 C7 C6 112.97(14) . . ?
C8 C7 C6 127.01(17) . . ?
C9 C8 C7 119.82(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.57(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.63(18) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 122.32(18) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C22 C21 C26 120.72(17) . . ?
C22 C21 H21 119.6 . . ?
C26 C21 H21 119.6 . . ?
C21 C22 C23 121.06(18) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.92(17) . . ?
C24 C23 C38 120.89(18) . . ?
C22 C23 C38 121.19(18) . . ?
C25 C24 C23 121.44(18) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.03(18) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 118.73(17) . . ?
C25 C26 C27 120.77(16) . . ?
C21 C26 C27 120.41(16) . . ?
N2 C27 C28 121.00(17) . . ?
N2 C27 C26 119.02(15) . . ?
C28 C27 C26 119.96(16) . . ?
C27 C28 C29 119.91(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 118.80(17) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 120.08(18) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N2 C31 C30 120.49(16) . . ?
N2 C31 C32 119.60(15) . . ?
C30 C31 C32 119.91(16) . . ?
C33 C32 C37 119.15(17) . . ?
C33 C32 C31 119.97(16) . . ?
C37 C32 C31 120.74(16) . . ?
C32 C33 C34 120.31(17) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 121.07(17) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 118.17(17) . . ?
C34 C35 C39 121.34(18) . . ?
C36 C35 C39 120.48(17) . . ?
C37 C36 C35 121.33(17) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C32 119.90(16) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C23 C38 H38A 109.5 . . ?
C23 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C23 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Cl92 C91 Cl93 110.83(14) . . ?
Cl92 C91 H91A 109.5 . . ?
Cl93 C91 H91A 109.5 . . ?
Cl92 C91 H91B 109.5 . . ?
Cl93 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?

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 F1 0.95 2.24 2.867(2) 122.4 . yes
C11 H11 Cl1 0.95 2.66 3.3078(19) 125.5 . yes
C91 H91B Cl1 0.99 2.53 3.490(2) 162.1 2_646 yes

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_DPC78b_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2018877'
_audit_update_record             
;
2020-07-24 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 Cl N2 Pt'
_chemical_formula_weight         670.09

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'
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/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                   11.8828(7)
_cell_length_b                   16.0961(9)
_cell_length_c                   13.7671(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.456(2)
_cell_angle_gamma                90
_cell_volume                     2525.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9207
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.687
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5405
_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'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            89295
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7745
_reflns_number_gt                6945
_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    'Bruker SHELXTL'
_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)+(0.0167P)²+3.2229P] 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         7745
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0408
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Pt1 Pt 0.28757(2) 0.45270(2) 0.67470(2) 0.01069(2) Uani 1 1 d . . . . .
Cl1 Cl 0.41758(5) 0.56917(3) 0.73686(4) 0.01946(10) Uani 1 1 d . . . . .
N1 N 0.31278(15) 0.39558(11) 0.81933(12) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.43069(15) 0.38533(10) 0.64785(13) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.18438(17) 0.35248(13) 0.63331(15) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.10993(19) 0.33624(15) 0.53692(16) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.105015 0.374935 0.483774 0.025 Uiso 1 1 calc R U . . .
C3 C 0.0426(2) 0.26386(17) 0.51762(18) 0.0282(5) Uani 1 1 d . . . . .
C4 C 0.0522(2) 0.20701(16) 0.5955(2) 0.0306(6) Uani 1 1 d . . . . .
H4 H 0.009068 0.156557 0.582260 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1238(2) 0.22285(15) 0.69233(18) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.128930 0.183465 0.744800 0.030 Uiso 1 1 calc R U . . .
C6 C 0.18851(18) 0.29657(13) 0.71303(15) 0.0165(4) Uani 1 1 d . . . . .
C7 C 0.25719(18) 0.32168(13) 0.81498(15) 0.0151(4) Uani 1 1 d . . . . .
C8 C 0.2656(2) 0.27709(14) 0.90312(17) 0.0214(4) Uani 1 1 d . . . . .
H8 H 0.225924 0.225506 0.900230 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3320(2) 0.30824(15) 0.99509(17) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.336275 0.279088 1.056029 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3920(2) 0.38194(15) 0.99773(16) 0.0232(5) Uani 1 1 d . . . . .
H10 H 0.440185 0.403321 1.059967 0.028 Uiso 1 1 calc R U . . .
C11 C 0.38053(19) 0.42399(14) 0.90808(16) 0.0193(4) Uani 1 1 d . . . . .
H11 H 0.421980 0.474631 0.909378 0.023 Uiso 1 1 calc R U . . .
C12 C -0.0392(3) 0.2482(2) 0.4135(2) 0.0422(7) Uani 1 1 d . . . . .
H12A H -0.070385 0.301253 0.382317 0.063 Uiso 1 1 calc R U . . .
H12B H -0.104101 0.212728 0.419031 0.063 Uiso 1 1 calc R U . . .
H12C H 0.003787 0.220526 0.371562 0.063 Uiso 1 1 calc R U . . .
C21 C 0.27211(17) 0.48920(13) 0.53193(14) 0.0143(4) Uani 1 1 d . . . . .
C22 C 0.19569(19) 0.54798(15) 0.47501(16) 0.0211(4) Uani 1 1 d . . . . .
H22 H 0.145508 0.577956 0.505263 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1911(2) 0.56396(17) 0.37387(18) 0.0271(5) Uani 1 1 d . . . . .
C24 C 0.2631(2) 0.51797(18) 0.32997(17) 0.0284(5) Uani 1 1 d . . . . .
H24 H 0.256843 0.525418 0.260186 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3429(2) 0.46210(15) 0.38552(17) 0.0237(5) Uani 1 1 d . . . . .
H25 H 0.393389 0.432962 0.354827 0.028 Uiso 1 1 calc R U . . .
C26 C 0.34996(18) 0.44796(13) 0.48764(16) 0.0163(4) Uani 1 1 d . . . . .
C27 C 0.43689(19) 0.39271(13) 0.55142(16) 0.0168(4) Uani 1 1 d . . . . .
C28 C 0.5221(2) 0.34860(14) 0.52018(19) 0.0241(5) Uani 1 1 d . . . . .
H28 H 0.528448 0.355087 0.453332 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5968(2) 0.29568(15) 0.5872(2) 0.0300(5) Uani 1 1 d . . . . .
H29 H 0.653593 0.264356 0.566333 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5885(2) 0.28843(15) 0.6855(2) 0.0270(5) Uani 1 1 d . . . . .
H30 H 0.639513 0.252416 0.732729 0.032 Uiso 1 1 calc R U . . .
C31 C 0.50494(19) 0.33446(13) 0.71319(18) 0.0203(4) Uani 1 1 d . . . . .
H31 H 0.499535 0.330162 0.780542 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1126(2) 0.6302(2) 0.3145(2) 0.0406(7) Uani 1 1 d . . . . .
H32A H 0.131726 0.639746 0.250710 0.061 Uiso 1 1 calc R U . . .
H32B H 0.124075 0.681794 0.353985 0.061 Uiso 1 1 calc R U . . .
H32C H 0.030591 0.612517 0.300079 0.061 Uiso 1 1 calc R U . . .
C41 C 0.13563(19) 0.50830(14) 0.67667(17) 0.0191(4) Uani 1 1 d . . . . .
H41 H 0.083000 0.515905 0.611026 0.023 Uiso 1 1 calc R U . . .
C42 C 0.0937(2) 0.53650(14) 0.75040(18) 0.0236(5) Uani 1 1 d . . . . .
H42 H 0.014075 0.553910 0.730074 0.028 Uiso 1 1 calc R U . . .
C43 C 0.1545(2) 0.54437(14) 0.85972(18) 0.0233(5) Uani 1 1 d . . . . .
C44 C 0.1213(2) 0.49759(16) 0.93209(19) 0.0270(5) Uani 1 1 d . . . . .
H44 H 0.059710 0.458048 0.912115 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1792(3) 0.50939(19) 1.0334(2) 0.0374(7) Uani 1 1 d . . . . .
H45 H 0.158891 0.477661 1.084116 0.045 Uiso 1 1 calc R U . . .
C46 C 0.2666(3) 0.5680(2) 1.0591(2) 0.0468(8) Uani 1 1 d . . . . .
H46 H 0.306709 0.575143 1.128776 0.056 Uiso 1 1 calc R U . . .
C47 C 0.2984(3) 0.61510(17) 0.99251(19) 0.0352(7) Uani 1 1 d . . . . .
H47 H 0.358072 0.655970 1.013317 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2426(3) 0.60253(16) 0.8946(2) 0.0343(6) Uani 1 1 d . . . . .
H48 H 0.264924 0.635570 0.845930 0.041 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 2.009(2) . ?
Pt1 C21 2.0094(19) . ?
Pt1 C41 2.022(2) . ?
Pt1 N2 2.1357(17) . ?
Pt1 N1 2.1358(16) . ?
Pt1 Cl1 2.4258(5) . ?
N1 C11 1.339(3) . ?
N1 C7 1.354(3) . ?
N2 C31 1.345(3) . ?
N2 C27 1.355(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 C12 1.507(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.389(3) . ?
C21 C26 1.410(3) . ?
C22 C23 1.402(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C32 1.498(4) . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.454(3) . ?
C27 C28 1.401(3) . ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.331(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.479(3) . ?
C42 H42 0.9500 . ?
C43 C48 1.385(4) . ?
C43 C44 1.392(3) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.324(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.338(4) . ?
C47 H47 0.9500 . ?
C48 H48 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 94.47(8) . . ?
C1 Pt1 C41 83.32(9) . . ?
C21 Pt1 C41 92.81(8) . . ?
C1 Pt1 N2 89.72(7) . . ?
C21 Pt1 N2 80.55(7) . . ?
C41 Pt1 N2 170.01(8) . . ?
C1 Pt1 N1 80.33(7) . . ?
C21 Pt1 N1 170.96(7) . . ?
C41 Pt1 N1 93.90(8) . . ?
N2 Pt1 N1 91.98(7) . . ?
C1 Pt1 Cl1 175.81(6) . . ?
C21 Pt1 Cl1 89.53(6) . . ?
C41 Pt1 Cl1 97.76(7) . . ?
N2 Pt1 Cl1 89.69(5) . . ?
N1 Pt1 Cl1 95.55(5) . . ?
C11 N1 C7 120.01(18) . . ?
C11 N1 Pt1 126.37(14) . . ?
C7 N1 Pt1 113.52(13) . . ?
C31 N2 C27 120.07(18) . . ?
C31 N2 Pt1 126.66(14) . . ?
C27 N2 Pt1 113.08(14) . . ?
C2 C1 C6 119.59(19) . . ?
C2 C1 Pt1 126.29(16) . . ?
C6 C1 Pt1 114.08(14) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 C12 120.9(2) . . ?
C2 C3 C12 120.1(2) . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 123.6(2) . . ?
C1 C6 C7 117.16(18) . . ?
N1 C7 C8 120.13(19) . . ?
N1 C7 C6 114.64(17) . . ?
C8 C7 C6 125.20(19) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.6(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 122.0(2) . . ?
N1 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
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 118.74(18) . . ?
C22 C21 Pt1 127.94(16) . . ?
C26 C21 Pt1 113.33(15) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C32 120.4(2) . . ?
C22 C23 C32 121.0(2) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 C27 122.3(2) . . ?
C21 C26 C27 117.89(18) . . ?
N2 C27 C28 120.1(2) . . ?
N2 C27 C26 114.74(18) . . ?
C28 C27 C26 125.2(2) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
N2 C31 C30 122.1(2) . . ?
N2 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
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 Pt1 133.60(18) . . ?
C42 C41 H41 113.2 . . ?
Pt1 C41 H41 113.2 . . ?
C41 C42 C43 128.7(2) . . ?
C41 C42 H42 115.6 . . ?
C43 C42 H42 115.6 . . ?
C48 C43 C44 117.2(2) . . ?
C48 C43 C42 120.9(2) . . ?
C44 C43 C42 121.8(2) . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 118.6(2) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C47 C46 C45 123.9(3) . . ?
C47 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
C46 C47 C48 117.0(2) . . ?
C46 C47 H47 121.5 . . ?
C48 C47 H47 121.5 . . ?
C47 C48 C43 124.1(2) . . ?
C47 C48 H48 117.9 . . ?
C43 C48 H48 117.9 . . ?

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 Cl1 0.95 2.86 3.796(2) 167.2 3_667 yes

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.097

