# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_am4_28c_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 1913441'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C41.50 H31 Cl F3 N3 O3 Pt S'
_chemical_formula_weight         939.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.4833(11)
_cell_length_b                   15.2726(7)
_cell_length_c                   21.6707(15)
_cell_angle_alpha                90
_cell_angle_beta                 119.3470(10)
_cell_angle_gamma                90
_cell_volume                     7063.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9428
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.42

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.170
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5333
_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            101978
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_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             7795
_reflns_number_gt                6722
_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          

;

The triflate is disordered over two positions, ca: 54:46%.


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+30.7646P] 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         7795
_refine_ls_number_parameters     608
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.034
_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 0.33737(2) 0.44748(2) 0.84007(2) 0.01623(4) Uani 1 1 d . . . . .
N1 N 0.26167(13) 0.51859(17) 0.76976(13) 0.0222(6) Uani 1 1 d . . . . .
N2 N 0.41289(12) 0.36784(16) 0.90129(13) 0.0168(5) Uani 1 1 d . . . . .
N3 N 0.32007(12) 0.51987(16) 0.91413(13) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.3478(10) 0.7316(18) 0.8049(16) 0.017(3) Uani 0.33(3) 1 d D U P A 1
H1 H 0.320612 0.764731 0.815484 0.020 Uiso 0.33(3) 1 calc R U P A 1
C2 C 0.4049(10) 0.7704(16) 0.8229(14) 0.023(3) Uani 0.33(3) 1 d D U P A 1
H2 H 0.413837 0.826535 0.844643 0.027 Uiso 0.33(3) 1 calc R U P A 1
C3 C 0.4490(10) 0.7309(12) 0.8106(14) 0.019(3) Uani 0.33(3) 1 d D U P A 1
C12 C 0.5128(8) 0.7682(14) 0.8354(13) 0.025(4) Uani 0.33(3) 1 d D U P A 1
H12A H 0.539848 0.753983 0.885497 0.038 Uiso 0.33(3) 1 calc R U P A 1
H12B H 0.509787 0.831934 0.829368 0.038 Uiso 0.33(3) 1 calc R U P A 1
H12C H 0.530689 0.743171 0.807528 0.038 Uiso 0.33(3) 1 calc R U P A 1
C1' C 0.3285(8) 0.7302(8) 0.7990(8) 0.028(2) Uani 0.67(3) 1 d D U P A 2
H1' H 0.295540 0.756359 0.803777 0.033 Uiso 0.67(3) 1 calc R U P A 2
C2' C 0.3844(8) 0.7726(8) 0.8187(7) 0.036(3) Uani 0.67(3) 1 d D U P A 2
H2' H 0.391110 0.829077 0.839511 0.044 Uiso 0.67(3) 1 calc R U P A 2
C3' C 0.4311(8) 0.7349(6) 0.8089(8) 0.037(3) Uani 0.67(3) 1 d D U P A 2
C12' C 0.4927(9) 0.7816(11) 0.8336(7) 0.063(4) Uani 0.67(3) 1 d D U P A 2
H12D H 0.489953 0.819101 0.795447 0.094 Uiso 0.67(3) 1 calc R U P A 2
H12E H 0.526152 0.738369 0.846239 0.094 Uiso 0.67(3) 1 calc R U P A 2
H12F H 0.502058 0.817577 0.875021 0.094 Uiso 0.67(3) 1 calc R U P A 2
C4 C 0.42525(18) 0.6511(2) 0.77783(18) 0.0349(9) Uani 1 1 d D . . . .
H4 H 0.453575 0.618374 0.764869 0.042 Uiso 1 1 calc R U . A 1
C5 C 0.36908(17) 0.6079(2) 0.75962(17) 0.0265(7) Uani 1 1 d . . . . .
H5 H 0.361356 0.548443 0.737548 0.032 Uiso 1 1 calc R U . . .
C6 C 0.32399(18) 0.6462(2) 0.77169(16) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.26323(17) 0.6029(2) 0.75027(17) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.20728(19) 0.6474(2) 0.70776(19) 0.0344(9) Uani 1 1 d . . . . .
H8 H 0.208438 0.706557 0.695007 0.041 Uiso 1 1 calc R U . . .
C9 C 0.15092(19) 0.6065(3) 0.6843(2) 0.0378(9) Uani 1 1 d . . . . .
H9 H 0.112963 0.637192 0.655679 0.045 Uiso 1 1 calc R U . . .
C10 C 0.14960(18) 0.5207(3) 0.70261(19) 0.0354(9) Uani 1 1 d . . . . .
H10 H 0.110931 0.490554 0.685817 0.042 Uiso 1 1 calc R U . . .
C11 C 0.20547(16) 0.4793(2) 0.74571(17) 0.0285(8) Uani 1 1 d . . . . .
H11 H 0.204480 0.420362 0.759186 0.034 Uiso 1 1 calc R U . . .
C21 C 0.34222(15) 0.3850(2) 0.76268(16) 0.0207(6) Uani 1 1 d . . . . .
C22 C 0.30198(17) 0.3936(2) 0.68987(17) 0.0266(7) Uani 1 1 d . . . . .
H22 H 0.267028 0.431980 0.672976 0.032 Uiso 1 1 calc R U . . .
C23 C 0.31271(18) 0.3465(2) 0.64212(18) 0.0314(8) Uani 1 1 d . . . . .
H23 H 0.284555 0.352385 0.592822 0.038 Uiso 1 1 calc R U . . .
C24 C 0.36389(19) 0.2911(2) 0.66516(19) 0.0338(8) Uani 1 1 d . . . . .
H24 H 0.371183 0.259980 0.631928 0.041 Uiso 1 1 calc R U . . .
C25 C 0.40393(18) 0.2817(2) 0.73650(19) 0.0287(8) Uani 1 1 d . . . . .
H25 H 0.439267 0.244120 0.752771 0.034 Uiso 1 1 calc R U . . .
C26 C 0.39281(15) 0.3272(2) 0.78521(17) 0.0214(7) Uani 1 1 d . . . . .
C27 C 0.43169(15) 0.31847(19) 0.86216(17) 0.0197(6) Uani 1 1 d . . . . .
C28 C 0.48414(16) 0.2650(2) 0.89385(18) 0.0249(7) Uani 1 1 d . . . . .
H28 H 0.496012 0.231497 0.865356 0.030 Uiso 1 1 calc R U . . .
C29 C 0.51885(16) 0.2602(2) 0.96611(19) 0.0267(7) Uani 1 1 d . . . . .
H29 H 0.555075 0.224235 0.988458 0.032 Uiso 1 1 calc R U . . .
C30 C 0.49974(15) 0.3091(2) 1.00542(18) 0.0241(7) Uani 1 1 d . . . . .
H30 H 0.523023 0.306581 1.055629 0.029 Uiso 1 1 calc R U . . .
C31 C 0.44713(14) 0.36208(19) 0.97301(16) 0.0188(6) Uani 1 1 d . . . . .
C32 C 0.43228(14) 0.4119(2) 1.02199(15) 0.0186(6) Uani 1 1 d . . . . .
C33 C 0.47957(15) 0.4664(2) 1.07161(16) 0.0210(7) Uani 1 1 d . . . . .
H33 H 0.517104 0.474499 1.069513 0.025 Uiso 1 1 calc R U . . .
C34 C 0.47214(16) 0.5085(2) 1.12349(17) 0.0242(7) Uani 1 1 d . . . . .
H34 H 0.504442 0.545462 1.156547 0.029 Uiso 1 1 calc R U . . .
C35 C 0.41803(16) 0.4970(2) 1.12760(16) 0.0226(7) Uani 1 1 d . . . . .
H35 H 0.412890 0.526016 1.163206 0.027 Uiso 1 1 calc R U . . .
C36 C 0.37104(16) 0.44239(19) 1.07881(16) 0.0207(6) Uani 1 1 d . . . . .
H36 H 0.333855 0.434174 1.081618 0.025 Uiso 1 1 calc R U . . .
C37 C 0.37763(15) 0.39965(19) 1.02607(15) 0.0184(6) Uani 1 1 d . . . . .
C38 C 0.32318(15) 0.3466(2) 0.97355(15) 0.0189(6) Uani 1 1 d . . . . .
C39 C 0.32250(16) 0.2555(2) 0.97457(17) 0.0228(7) Uani 1 1 d . . . . .
H39 H 0.359459 0.224096 1.005391 0.027 Uiso 1 1 calc R U . . .
C40 C 0.26748(17) 0.2105(2) 0.93028(18) 0.0275(8) Uani 1 1 d . . . . .
H40 H 0.267300 0.148283 0.929934 0.033 Uiso 1 1 calc R U . . .
C41 C 0.21326(17) 0.2559(2) 0.88695(18) 0.0273(8) Uani 1 1 d . . . . .
H41 H 0.175493 0.224728 0.858499 0.033 Uiso 1 1 calc R U . . .
C42 C 0.21347(16) 0.3467(2) 0.88458(17) 0.0261(7) Uani 1 1 d . . . . .
H42 H 0.176045 0.377740 0.854599 0.031 Uiso 1 1 calc R U . . .
C43 C 0.26908(15) 0.3921(2) 0.92658(16) 0.0208(6) Uani 1 1 d . . . . .
C44 C 0.27378(15) 0.4892(2) 0.92565(15) 0.0194(6) Uani 1 1 d . . . . .
C45 C 0.23779(15) 0.5449(2) 0.94115(17) 0.0238(7) Uani 1 1 d . . . . .
H45 H 0.203774 0.522860 0.945942 0.029 Uiso 1 1 calc R U . . .
C46 C 0.25189(16) 0.6335(2) 0.94963(17) 0.0254(7) Uani 1 1 d . . . . .
H46 H 0.226788 0.673081 0.958765 0.030 Uiso 1 1 calc R U . . .
C47 C 0.30264(16) 0.6635(2) 0.94469(16) 0.0231(7) Uani 1 1 d . . . . .
H47 H 0.315051 0.723093 0.954058 0.028 Uiso 1 1 calc R U . . .
C48 C 0.33511(15) 0.6055(2) 0.92592(15) 0.0199(6) Uani 1 1 d . . . . .
H48 H 0.369339 0.626554 0.921120 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.06707(12) 0.55725(15) 0.27620(15) 0.0577(6) Uani 0.5 1 d D . P B -1
Cl2 Cl -0.01263(15) 0.4116(2) 0.2621(2) 0.0768(9) Uani 0.5 1 d D . P B -1
C91 C 0.0662(4) 0.4452(6) 0.2968(5) 0.057(3) Uani 0.5 1 d D . P B -1
H91A H 0.086846 0.409654 0.275867 0.068 Uiso 0.5 1 calc R U P B -1
H91B H 0.089317 0.436719 0.348782 0.068 Uiso 0.5 1 calc R U P B -1
C99 C 0.0683(4) 0.5067(6) 0.4482(6) 0.047(2) Uani 0.539(9) 1 d D U P C 1
F1 F 0.0894(3) 0.5375(4) 0.4053(4) 0.0567(18) Uani 0.539(9) 1 d D U P C 1
F2 F 0.0156(2) 0.4618(4) 0.4067(4) 0.063(2) Uani 0.539(9) 1 d D U P C 1
F3 F 0.0524(4) 0.5791(3) 0.4732(5) 0.082(3) Uani 0.539(9) 1 d D U P C 1
S1 S 0.1295(2) 0.4401(3) 0.52077(17) 0.0221(8) Uani 0.539(9) 1 d D U P C 1
O1 O 0.1356(8) 0.3701(9) 0.4817(7) 0.032(2) Uani 0.539(9) 1 d D U P C 1
O2 O 0.1785(7) 0.5024(11) 0.5529(9) 0.056(5) Uani 0.539(9) 1 d D U P C 1
O3 O 0.0960(4) 0.4214(5) 0.5600(3) 0.0402(18) Uani 0.539(9) 1 d D U P C 1
C99' C 0.0704(4) 0.5008(6) 0.4815(5) 0.039(2) Uani 0.461(9) 1 d D U P C 2
F1' F 0.0749(4) 0.5511(5) 0.4325(4) 0.059(2) Uani 0.461(9) 1 d D U P C 2
F2' F 0.0161(3) 0.4567(5) 0.4467(5) 0.057(2) Uani 0.461(9) 1 d D U P C 2
F3' F 0.0671(3) 0.5580(5) 0.5259(3) 0.061(3) Uani 0.461(9) 1 d D . P C 2
S1' S 0.1363(4) 0.4303(6) 0.5261(4) 0.054(2) Uani 0.461(9) 1 d D U P C 2
O1' O 0.1313(11) 0.3784(11) 0.4658(8) 0.042(4) Uani 0.461(9) 1 d D U P C 2
O2' O 0.1884(7) 0.4903(12) 0.5539(10) 0.037(3) Uani 0.461(9) 1 d D U P C 2
O3' O 0.1273(4) 0.3815(5) 0.5755(3) 0.0366(18) Uani 0.461(9) 1 d D . P C 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 C21 1.983(3) . ?
Pt1 N1 2.042(3) . ?
Pt1 N2 2.062(3) . ?
Pt1 N3 2.155(3) . ?
N1 C11 1.350(5) . ?
N1 C7 1.362(4) . ?
N2 C31 1.360(4) . ?
N2 C27 1.372(4) . ?
N3 C48 1.348(4) . ?
N3 C44 1.358(4) . ?
C1 C2 1.386(13) . ?
C1 C6 1.47(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(13) . ?
C3 C12 1.493(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1' C2' 1.379(9) . ?
C1' C6 1.395(13) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.386(10) . ?
C2' H2' 0.9500 . ?
C3' C4 1.420(9) . ?
C3' C12' 1.510(9) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C4 C5 1.396(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.383(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.479(5) . ?
C7 C8 1.396(5) . ?
C8 C9 1.365(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C21 C22 1.398(4) . ?
C21 C26 1.400(5) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.466(4) . ?
C27 C28 1.387(5) . ?
C28 C29 1.369(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.489(4) . ?
C32 C37 1.396(4) . ?
C32 C33 1.403(4) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.497(4) . ?
C38 C39 1.391(4) . ?
C38 C43 1.397(4) . ?
C39 C40 1.393(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.488(4) . ?
C44 C45 1.380(5) . ?
C45 C46 1.385(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
Cl1 C91 1.772(9) . ?
Cl2 C91 1.770(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C99 F2 1.345(9) . ?
C99 F1 1.350(9) . ?
C99 F3 1.368(9) . ?
C99 S1 1.855(10) . ?
S1 O1 1.416(8) . ?
S1 O2 1.419(8) . ?
S1 O3 1.467(5) . ?
C99' F3' 1.332(8) . ?
C99' F2' 1.344(9) . ?
C99' F1' 1.356(9) . ?
C99' S1' 1.780(10) . ?
S1' O3' 1.408(8) . ?
S1' O2' 1.441(9) . ?
S1' O1' 1.481(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Pt1 N1 91.92(12) . . ?
C21 Pt1 N2 81.59(12) . . ?
N1 Pt1 N2 173.47(10) . . ?
C21 Pt1 N3 172.67(11) . . ?
N1 Pt1 N3 81.09(10) . . ?
N2 Pt1 N3 105.36(10) . . ?
C11 N1 C7 118.6(3) . . ?
C11 N1 Pt1 115.6(2) . . ?
C7 N1 Pt1 125.5(2) . . ?
C31 N2 C27 117.7(3) . . ?
C31 N2 Pt1 129.0(2) . . ?
C27 N2 Pt1 113.1(2) . . ?
C48 N3 C44 118.3(3) . . ?
C48 N3 Pt1 120.2(2) . . ?
C44 N3 Pt1 116.5(2) . . ?
C2 C1 C6 128.5(17) . . ?
C2 C1 H1 115.7 . . ?
C6 C1 H1 115.7 . . ?
C3 C2 C1 122.5(18) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 108.2(15) . . ?
C2 C3 C12 123.1(14) . . ?
C4 C3 C12 128.5(16) . . ?
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 . . ?
C2' C1' C6 115.0(10) . . ?
C2' C1' H1' 122.5 . . ?
C6 C1' H1' 122.5 . . ?
C1' C2' C3' 121.8(8) . . ?
C1' C2' H2' 119.1 . . ?
C3' C2' H2' 119.1 . . ?
C2' C3' C4 123.2(9) . . ?
C2' C3' C12' 120.4(9) . . ?
C4 C3' C12' 116.4(10) . . ?
C3' C12' H12D 109.5 . . ?
C3' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C3' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C3 C4 C5 131.9(9) . . ?
C5 C4 C3' 114.6(8) . . ?
C3 C4 H4 114.0 . . ?
C5 C4 H4 114.0 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1' 124.4(8) . . ?
C5 C6 C1 107.9(9) . . ?
C5 C6 C7 121.7(3) . . ?
C1' C6 C7 113.7(8) . . ?
C1 C6 C7 130.5(8) . . ?
N1 C7 C8 119.8(3) . . ?
N1 C7 C6 120.1(3) . . ?
C8 C7 C6 120.0(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.0(3) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 Pt1 127.4(3) . . ?
C26 C21 Pt1 114.7(2) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 C27 123.8(3) . . ?
C21 C26 C27 115.1(3) . . ?
N2 C27 C28 121.8(3) . . ?
N2 C27 C26 115.2(3) . . ?
C28 C27 C26 123.0(3) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.1(3) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
N2 C31 C30 121.1(3) . . ?
N2 C31 C32 123.5(3) . . ?
C30 C31 C32 115.4(3) . . ?
C37 C32 C33 119.2(3) . . ?
C37 C32 C31 123.6(3) . . ?
C33 C32 C31 116.8(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 119.3(3) . . ?
C36 C37 C38 117.4(3) . . ?
C32 C37 C38 123.3(3) . . ?
C39 C38 C43 119.7(3) . . ?
C39 C38 C37 122.8(3) . . ?
C43 C38 C37 117.2(3) . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 C44 122.9(3) . . ?
C38 C43 C44 117.0(3) . . ?
N3 C44 C45 121.5(3) . . ?
N3 C44 C43 115.0(3) . . ?
C45 C44 C43 123.2(3) . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
N3 C48 C47 122.4(3) . . ?
N3 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
Cl2 C91 Cl1 108.5(6) . . ?
Cl2 C91 H91A 110.0 . . ?
Cl1 C91 H91A 110.0 . . ?
Cl2 C91 H91B 110.0 . . ?
Cl1 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
F2 C99 F1 106.3(7) . . ?
F2 C99 F3 108.1(7) . . ?
F1 C99 F3 105.8(8) . . ?
F2 C99 S1 113.5(6) . . ?
F1 C99 S1 110.6(5) . . ?
F3 C99 S1 112.1(7) . . ?
O1 S1 O2 119.1(7) . . ?
O1 S1 O3 116.9(6) . . ?
O2 S1 O3 115.1(7) . . ?
O1 S1 C99 100.7(7) . . ?
O2 S1 C99 100.6(8) . . ?
O3 S1 C99 98.6(5) . . ?
F3' C99' F2' 109.9(7) . . ?
F3' C99' F1' 104.5(7) . . ?
F2' C99' F1' 106.3(8) . . ?
F3' C99' S1' 111.4(7) . . ?
F2' C99' S1' 112.7(7) . . ?
F1' C99' S1' 111.6(6) . . ?
O3' S1' O2' 117.1(8) . . ?
O3' S1' O1' 114.3(8) . . ?
O2' S1' O1' 112.5(8) . . ?
O3' S1' C99' 107.1(6) . . ?
O2' S1' C99' 102.9(10) . . ?
O1' S1' C99' 100.6(9) . . ?

_refine_diff_density_max         1.494
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_amg11b_sq
_database_code_depnum_ccdc_archive 'CCDC 1913450'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C28 H20 Cl2 N2 Pt'
_chemical_formula_weight         650.45

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.0122(9)
_cell_length_b                   23.216(2)
_cell_length_c                   11.0117(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.420(3)
_cell_angle_gamma                90
_cell_volume                     2428.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.56

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.017
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_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            110240
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_full        25.242
_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             7479
_reflns_number_gt                6929
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 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-2016/6 (Sheldrick, 2016)'
_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)+(0.0091P)²+3.6203P] 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         7479
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0367
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 0.69143(2) 0.37114(2) 0.39733(2) 0.00829(2) Uani 1 1 d . . . . .
Cl1 Cl 0.91839(5) 0.35493(2) 0.39448(4) 0.01257(8) Uani 1 1 d . . . . .
Cl2 Cl 0.77427(5) 0.37805(2) 0.63046(4) 0.01344(8) Uani 1 1 d . . . . .
N1 N 0.48707(16) 0.39311(7) 0.38574(15) 0.0108(3) Uani 1 1 d . . . . .
N2 N 0.67296(16) 0.27931(7) 0.38585(16) 0.0116(3) Uani 1 1 d . . . . .
C1 C 0.70776(19) 0.45696(8) 0.38589(17) 0.0109(3) Uani 1 1 d . . . . .
C2 C 0.8280(2) 0.48817(9) 0.39344(18) 0.0134(4) Uani 1 1 d . . . . .
H2 H 0.915753 0.468973 0.410218 0.016 Uiso 1 1 calc R U . . .
C3 C 0.8203(2) 0.54754(9) 0.37649(19) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.903172 0.568775 0.382053 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6927(2) 0.57602(9) 0.35151(19) 0.0157(4) Uani 1 1 d . . . . .
H4 H 0.688382 0.616566 0.339320 0.019 Uiso 1 1 calc R U . . .
C5 C 0.5715(2) 0.54557(9) 0.34428(18) 0.0146(4) Uani 1 1 d . . . . .
H5 H 0.484120 0.565083 0.327793 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5788(2) 0.48574(9) 0.36151(17) 0.0119(3) Uani 1 1 d . . . . .
C7 C 0.4571(2) 0.44978(9) 0.35434(18) 0.0124(4) Uani 1 1 d . . . . .
C8 C 0.3190(2) 0.46996(10) 0.3187(2) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.299632 0.509643 0.300325 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2109(2) 0.43202(10) 0.3103(2) 0.0206(4) Uani 1 1 d . . . . .
H9 H 0.115851 0.444662 0.280714 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2426(2) 0.37521(10) 0.3456(2) 0.0186(4) Uani 1 1 d . . . . .
H10 H 0.168769 0.348684 0.340476 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3819(2) 0.35661(9) 0.38842(18) 0.0133(4) Uani 1 1 d . . . . .
C12 C 0.4070(2) 0.29869(9) 0.44813(18) 0.0130(4) Uani 1 1 d . . . . .
C13 C 0.4706(2) 0.29408(9) 0.58063(19) 0.0137(4) Uani 1 1 d . . . . .
H13 H 0.514428 0.326717 0.628993 0.016 Uiso 1 1 calc R U . . .
C14 C 0.4695(2) 0.24179(9) 0.64125(19) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.510072 0.239116 0.731558 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4096(2) 0.19330(10) 0.5712(2) 0.0185(4) Uani 1 1 d . . . . .
H15 H 0.408590 0.157708 0.613523 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3512(2) 0.19710(10) 0.4389(2) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.313710 0.163739 0.390083 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3479(2) 0.24960(10) 0.3785(2) 0.0173(4) Uani 1 1 d . . . . .
H17 H 0.304911 0.252274 0.288486 0.021 Uiso 1 1 calc R U . . .
C18 C 0.6216(2) 0.36079(9) 0.20558(18) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.5980(2) 0.40472(10) 0.1158(2) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.616054 0.443615 0.142842 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5474(3) 0.39137(12) -0.0148(2) 0.0253(5) Uani 1 1 d . . . . .
H20 H 0.529817 0.421421 -0.076435 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5231(2) 0.33505(11) -0.0546(2) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.489437 0.326448 -0.143414 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5472(2) 0.29100(10) 0.0339(2) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.530506 0.252198 0.005722 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5963(2) 0.30339(9) 0.16510(19) 0.0143(4) Uani 1 1 d . . . . .
C24 C 0.6266(2) 0.25881(9) 0.26416(19) 0.0134(4) Uani 1 1 d . . . . .
C25 C 0.6113(2) 0.19968(10) 0.2426(2) 0.0207(4) Uani 1 1 d . . . . .
H25 H 0.577026 0.185134 0.157786 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6464(3) 0.16248(10) 0.3453(2) 0.0240(5) Uani 1 1 d . . . . .
H26 H 0.634407 0.122147 0.331681 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6993(2) 0.18412(9) 0.4689(2) 0.0201(4) Uani 1 1 d . . . . .
H27 H 0.726839 0.158970 0.540535 0.024 Uiso 1 1 calc R U . . .
C28 C 0.7110(2) 0.24308(9) 0.4849(2) 0.0142(4) Uani 1 1 d . . . . .
H28 H 0.747283 0.258314 0.569064 0.017 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 2.006(2) . ?
Pt1 C18 2.0179(19) . ?
Pt1 N1 2.0731(16) . ?
Pt1 N2 2.1402(17) . ?
Pt1 Cl1 2.3133(5) . ?
Pt1 Cl2 2.4410(5) . ?
N1 C11 1.359(3) . ?
N1 C7 1.369(3) . ?
N2 C28 1.334(3) . ?
N2 C24 1.358(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.458(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.375(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.483(3) . ?
C12 C17 1.396(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 C23 1.403(3) . ?
C19 C20 1.401(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.464(3) . ?
C24 C25 1.393(3) . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(3) . ?
C27 H27 0.9500 . ?
C28 H28 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 C18 93.48(8) . . ?
C1 Pt1 N1 81.39(7) . . ?
C18 Pt1 N1 87.48(7) . . ?
C1 Pt1 N2 173.10(7) . . ?
C18 Pt1 N2 79.91(7) . . ?
N1 Pt1 N2 100.15(6) . . ?
C1 Pt1 Cl1 93.49(5) . . ?
C18 Pt1 Cl1 89.05(6) . . ?
N1 Pt1 Cl1 173.62(5) . . ?
N2 Pt1 Cl1 84.49(4) . . ?
C1 Pt1 Cl2 89.62(5) . . ?
C18 Pt1 Cl2 176.89(6) . . ?
N1 Pt1 Cl2 92.83(4) . . ?
N2 Pt1 Cl2 97.00(5) . . ?
Cl1 Pt1 Cl2 90.923(17) . . ?
C11 N1 C7 119.69(17) . . ?
C11 N1 Pt1 126.99(14) . . ?
C7 N1 Pt1 112.64(12) . . ?
C28 N2 C24 120.42(18) . . ?
C28 N2 Pt1 125.63(13) . . ?
C24 N2 Pt1 113.80(13) . . ?
C2 C1 C6 119.49(18) . . ?
C2 C1 Pt1 127.04(14) . . ?
C6 C1 Pt1 113.39(14) . . ?
C1 C2 C3 120.07(18) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.49(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.27(19) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.38(19) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.30(18) . . ?
C5 C6 C7 123.57(18) . . ?
C1 C6 C7 116.13(17) . . ?
N1 C7 C8 120.83(19) . . ?
N1 C7 C6 115.08(17) . . ?
C8 C7 C6 124.09(19) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.09(19) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N1 C11 C10 119.95(19) . . ?
N1 C11 C12 123.44(17) . . ?
C10 C11 C12 116.28(18) . . ?
C17 C12 C13 118.95(19) . . ?
C17 C12 C11 120.91(18) . . ?
C13 C12 C11 119.29(18) . . ?
C14 C13 C12 119.90(19) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.66(19) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.90(19) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 119.94(18) . . ?
C19 C18 Pt1 125.63(16) . . ?
C23 C18 Pt1 114.43(14) . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 119.5(2) . . ?
C22 C23 C24 123.07(19) . . ?
C18 C23 C24 117.44(17) . . ?
N2 C24 C25 119.9(2) . . ?
N2 C24 C23 114.40(18) . . ?
C25 C24 C23 125.74(19) . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 118.4(2) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
N2 C28 C27 122.0(2) . . ?
N2 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 Cl1 0.95 2.76 3.486(2) 134.2 1_455

_refine_diff_density_max         1.235
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.096


####################################################################### 
# 
# 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_AVU_16-0MSP_a
_database_code_depnum_ccdc_archive 'CCDC 1913452'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C23 H16 Cl2 F2 N2 Pt'
_chemical_formula_weight         624.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4079(5)
_cell_length_b                   12.6215(5)
_cell_length_c                   15.1221(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.659(2)
_cell_angle_gamma                90
_cell_volume                     2085.96(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9421
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.59

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.013
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5780
_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 '
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            102150
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_full        25.242
_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             5178
_reflns_number_gt                4701
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0111P)²+2.7469P] 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         5178
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0337
_refine_ls_wR_factor_gt          0.0328
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.12615(2) 0.32280(2) 0.39395(2) 0.00881(3) Uani 1 1 d . . . . .
Cl1 Cl -0.08094(5) 0.33841(4) 0.41019(4) 0.01293(11) Uani 1 1 d . . . . .
Cl2 Cl 0.05753(5) 0.31109(4) 0.23466(4) 0.01460(11) Uani 1 1 d . . . . .
N1 N 0.19079(16) 0.32664(15) 0.53296(13) 0.0108(4) Uani 1 1 d . . . . .
N2 N 0.14777(17) 0.48648(15) 0.37242(13) 0.0117(4) Uani 1 1 d . . . . .
C1 C 0.1209(2) 0.16730(18) 0.41957(16) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.0775(2) 0.08850(18) 0.35428(17) 0.0146(5) Uani 1 1 d . . . . .
H2 H 0.046845 0.105210 0.290541 0.018 Uiso 1 1 calc R U . . .
C3 C 0.0801(2) -0.01459(19) 0.38467(17) 0.0169(5) Uani 1 1 d . . . . .
F1 F 0.03207(15) -0.09093(11) 0.32175(11) 0.0263(4) Uani 1 1 d . . . . .
C4 C 0.1252(2) -0.04491(19) 0.47562(17) 0.0166(5) Uani 1 1 d . . . . .
H4 H 0.126479 -0.116951 0.494077 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1682(2) 0.03526(19) 0.53818(16) 0.0147(5) Uani 1 1 d . . . . .
F2 F 0.21109(14) 0.00685(11) 0.62818(10) 0.0214(3) Uani 1 1 d . . . . .
C6 C 0.1665(2) 0.14155(18) 0.51375(16) 0.0123(4) Uani 1 1 d . . . . .
C7 C 0.2048(2) 0.23098(18) 0.57717(16) 0.0125(5) Uani 1 1 d . . . . .
C8 C 0.2510(2) 0.22827(19) 0.67261(16) 0.0157(5) Uani 1 1 d . . . . .
H8 H 0.261241 0.162386 0.704278 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2822(2) 0.3219(2) 0.72164(16) 0.0174(5) Uani 1 1 d . . . . .
H9 H 0.313782 0.320322 0.786984 0.021 Uiso 1 1 calc R U . . .
C10 C 0.2674(2) 0.41742(19) 0.67531(16) 0.0162(5) Uani 1 1 d . . . . .
H10 H 0.288873 0.482171 0.707968 0.019 Uiso 1 1 calc R U . . .
C11 C 0.2207(2) 0.41665(18) 0.58029(16) 0.0128(5) Uani 1 1 d . . . . .
H11 H 0.209477 0.482018 0.547789 0.015 Uiso 1 1 calc R U . . .
C21 C 0.3017(2) 0.3231(2) 0.39158(15) 0.0130(4) Uani 1 1 d . . . . .
C22 C 0.3781(2) 0.2358(2) 0.40172(17) 0.0192(5) Uani 1 1 d . . . . .
H22 H 0.346097 0.166984 0.405526 0.023 Uiso 1 1 calc R U . . .
C23 C 0.5015(2) 0.2477(2) 0.40641(18) 0.0221(6) Uani 1 1 d . . . . .
C24 C 0.5469(2) 0.3490(2) 0.40075(18) 0.0241(6) Uani 1 1 d . . . . .
H24 H 0.630745 0.357873 0.404173 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4719(2) 0.4367(2) 0.39023(17) 0.0211(5) Uani 1 1 d . . . . .
H25 H 0.504514 0.505216 0.386381 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3486(2) 0.42536(19) 0.38520(16) 0.0151(5) Uani 1 1 d . . . . .
C27 C 0.2624(2) 0.51383(19) 0.37116(15) 0.0139(5) Uani 1 1 d . . . . .
C28 C 0.2875(2) 0.6188(2) 0.35497(18) 0.0203(5) Uani 1 1 d . . . . .
H28 H 0.368005 0.639135 0.355732 0.024 Uiso 1 1 calc R U . . .
C29 C 0.1954(2) 0.69321(19) 0.33784(18) 0.0216(5) Uani 1 1 d . . . . .
H29 H 0.211840 0.764769 0.325950 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0787(2) 0.66324(19) 0.33803(18) 0.0194(5) Uani 1 1 d . . . . .
H30 H 0.013974 0.713465 0.326117 0.023 Uiso 1 1 calc R U . . .
C31 C 0.0586(2) 0.55849(18) 0.35596(17) 0.0156(5) Uani 1 1 d . . . . .
H31 H -0.021033 0.537169 0.356568 0.019 Uiso 1 1 calc R U . . .
C32 C 0.5828(3) 0.1522(3) 0.4180(2) 0.0362(7) Uani 1 1 d . . . . .
H32A H 0.610080 0.132041 0.483326 0.054 Uiso 1 1 calc R U . . .
H32B H 0.654156 0.168850 0.396729 0.054 Uiso 1 1 calc R U . . .
H32C H 0.537382 0.093320 0.381613 0.054 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 2.005(2) . ?
Pt1 C21 2.014(2) . ?
Pt1 N1 2.0190(18) . ?
Pt1 N2 2.1168(19) . ?
Pt1 Cl2 2.3142(5) . ?
Pt1 Cl1 2.4522(5) . ?
N1 C11 1.334(3) . ?
N1 C7 1.367(3) . ?
N2 C31 1.333(3) . ?
N2 C27 1.358(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 F1 1.354(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 F2 1.356(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.464(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C21 C22 1.386(3) . ?
C21 C26 1.410(3) . ?
C22 C23 1.397(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C32 1.500(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.462(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 95.19(9) . . ?
C1 Pt1 N1 81.06(9) . . ?
C21 Pt1 N1 87.15(8) . . ?
C1 Pt1 N2 175.16(8) . . ?
C21 Pt1 N2 80.49(9) . . ?
N1 Pt1 N2 96.48(7) . . ?
C1 Pt1 Cl2 96.82(7) . . ?
C21 Pt1 Cl2 91.32(6) . . ?
N1 Pt1 Cl2 177.25(6) . . ?
N2 Pt1 Cl2 85.52(5) . . ?
C1 Pt1 Cl1 88.65(6) . . ?
C21 Pt1 Cl1 173.44(7) . . ?
N1 Pt1 Cl1 88.20(5) . . ?
N2 Pt1 Cl1 95.45(5) . . ?
Cl2 Pt1 Cl1 93.511(19) . . ?
C11 N1 C7 120.91(19) . . ?
C11 N1 Pt1 122.68(15) . . ?
C7 N1 Pt1 116.39(15) . . ?
C31 N2 C27 120.7(2) . . ?
C31 N2 Pt1 125.29(16) . . ?
C27 N2 Pt1 113.92(15) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 Pt1 126.02(18) . . ?
C6 C1 Pt1 113.51(17) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
F1 C3 C4 117.6(2) . . ?
F1 C3 C2 118.2(2) . . ?
C4 C3 C2 124.2(2) . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
F2 C5 C4 116.8(2) . . ?
F2 C5 C6 119.7(2) . . ?
C4 C5 C6 123.5(2) . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C7 126.2(2) . . ?
C1 C6 C7 116.1(2) . . ?
N1 C7 C8 119.1(2) . . ?
N1 C7 C6 112.9(2) . . ?
C8 C7 C6 128.0(2) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N1 C11 C10 121.8(2) . . ?
N1 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C22 C21 C26 119.8(2) . . ?
C22 C21 Pt1 126.37(19) . . ?
C26 C21 Pt1 113.67(17) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 C32 121.1(2) . . ?
C22 C23 C32 120.0(3) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.1(2) . . ?
C25 C26 C27 123.7(2) . . ?
C21 C26 C27 117.1(2) . . ?
N2 C27 C28 119.5(2) . . ?
N2 C27 C26 114.5(2) . . ?
C28 C27 C26 126.0(2) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 118.4(2) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
N2 C31 C30 121.9(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 . . ?

_refine_diff_density_max         1.207
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_AVU_18_0msp_sq
_database_code_depnum_ccdc_archive 'CCDC 1913451'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C31 H26 Cl2 N2 Pt'
_chemical_formula_weight         692.53

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      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                   9.9516(6)
_cell_length_b                   11.5955(6)
_cell_length_c                   14.6959(9)
_cell_angle_alpha                107.911(2)
_cell_angle_beta                 105.371(2)
_cell_angle_gamma                96.812(2)
_cell_volume                     1518.44(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9582
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.58

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.817
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6233
_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
_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            65229
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6211
_reflns_number_gt                5948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;

The structure contains a poorly-resolved region of residual elelctron density; 
this could not be adequately modelled and so was "removed" using 
the program SQUEEZE, which is part of the PLATON system. The void volume per cell was 335 Å³, with a void electron count per cell of 79. 
This additional solvent was NOT taken account of when calculating derived parameters such as the formula weight, because the nature of the solvent was uncertain.






;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+1.5312P] 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         6211
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.020
_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 0.54213(2) 0.81110(2) 0.74084(2) 0.01080(4) Uani 1 1 d . . . . .
Cl1 Cl 0.63001(7) 1.03155(6) 0.77929(5) 0.01578(12) Uani 1 1 d . . . . .
Cl2 Cl 0.74287(6) 0.76373(6) 0.69928(5) 0.01612(12) Uani 1 1 d . . . . .
N1 N 0.3691(2) 0.84350(19) 0.79141(16) 0.0121(4) Uani 1 1 d . . . . .
N2 N 0.4532(2) 0.7647(2) 0.57979(16) 0.0139(4) Uani 1 1 d . . . . .
C1 C 0.6318(3) 0.8339(2) 0.88682(19) 0.0153(5) Uani 1 1 d . . . . .
C2 C 0.7737(3) 0.8387(3) 0.9344(2) 0.0202(6) Uani 1 1 d . . . . .
H2 H 0.839587 0.835103 0.897658 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8217(3) 0.8487(3) 1.0357(2) 0.0232(6) Uani 1 1 d . . . . .
C4 C 0.7229(3) 0.8524(3) 1.0879(2) 0.0203(6) Uani 1 1 d . . . . .
H4 H 0.753270 0.855793 1.155836 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5818(3) 0.8511(2) 1.0428(2) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.516395 0.855788 1.079899 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5357(3) 0.8430(2) 0.94172(19) 0.0144(5) Uani 1 1 d . . . . .
C7 C 0.3907(3) 0.8438(2) 0.88776(19) 0.0149(5) Uani 1 1 d . . . . .
C8 C 0.2798(3) 0.8458(3) 0.9285(2) 0.0215(6) Uani 1 1 d . . . . .
H8 H 0.296372 0.849048 0.996055 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1449(3) 0.8429(3) 0.8696(2) 0.0294(7) Uani 1 1 d . . . . .
H9 H 0.066719 0.840180 0.895051 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1250(3) 0.8440(3) 0.7735(2) 0.0250(6) Uani 1 1 d . . . . .
H10 H 0.032434 0.841777 0.732510 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2386(3) 0.8482(2) 0.7363(2) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.2133(3) 0.8695(2) 0.63910(19) 0.0152(5) Uani 1 1 d . . . . .
C13 C 0.2734(3) 0.9833(2) 0.6381(2) 0.0174(5) Uani 1 1 d . . . . .
H13 H 0.341496 1.042756 0.697506 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2338(3) 1.0104(3) 0.5501(2) 0.0212(6) Uani 1 1 d . . . . .
H14 H 0.274501 1.089005 0.550561 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1364(3) 0.9250(3) 0.4619(2) 0.0256(6) Uani 1 1 d . . . . .
C16 C 0.0777(3) 0.8113(3) 0.4638(2) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.011603 0.751120 0.403839 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1134(3) 0.7836(3) 0.5512(2) 0.0213(6) Uani 1 1 d . . . . .
H17 H 0.069899 0.706086 0.551179 0.026 Uiso 1 1 calc R U . . .
C18 C 0.9767(3) 0.8571(4) 1.0881(2) 0.0362(8) Uani 1 1 d . . . . .
H18A H 1.029343 0.848191 1.039480 0.054 Uiso 1 1 calc R U . . .
H18B H 0.984847 0.790669 1.116006 0.054 Uiso 1 1 calc R U . . .
H18C H 1.016722 0.937860 1.142736 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0967(4) 0.9531(4) 0.3661(3) 0.0392(9) Uani 1 1 d . . . . .
H19A H 0.122324 1.042926 0.382169 0.059 Uiso 1 1 calc R U . . .
H19B H -0.006373 0.923113 0.331710 0.059 Uiso 1 1 calc R U . . .
H19C H 0.148200 0.911376 0.321874 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4535(3) 0.6287(2) 0.6988(2) 0.0158(5) Uani 1 1 d . . . . .
C22 C 0.4495(3) 0.5624(3) 0.7620(2) 0.0211(6) Uani 1 1 d . . . . .
H22 H 0.500462 0.600653 0.832008 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3714(3) 0.4396(3) 0.7243(2) 0.0255(6) Uani 1 1 d . . . . .
C24 C 0.2996(3) 0.3849(3) 0.6218(2) 0.0266(6) Uani 1 1 d . . . . .
H24 H 0.246219 0.301742 0.595534 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3039(3) 0.4483(3) 0.5574(2) 0.0227(6) Uani 1 1 d . . . . .
H25 H 0.254355 0.408826 0.487222 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3815(3) 0.5714(2) 0.5950(2) 0.0171(5) Uani 1 1 d . . . . .
C27 C 0.3910(3) 0.6435(2) 0.5296(2) 0.0158(5) Uani 1 1 d . . . . .
C28 C 0.3441(3) 0.5954(3) 0.4242(2) 0.0203(6) Uani 1 1 d . . . . .
H28 H 0.300691 0.509843 0.389010 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3613(3) 0.6733(3) 0.3720(2) 0.0214(6) Uani 1 1 d . . . . .
H29 H 0.327921 0.642165 0.300319 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4276(3) 0.7971(3) 0.4244(2) 0.0201(6) Uani 1 1 d . . . . .
H30 H 0.441193 0.851956 0.389478 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4736(3) 0.8392(2) 0.52854(19) 0.0161(5) Uani 1 1 d . . . . .
H31 H 0.521276 0.923620 0.564998 0.019 Uiso 1 1 calc R U . . .
C32 C 0.3674(4) 0.3676(3) 0.7937(3) 0.0398(8) Uani 1 1 d . . . . .
H32A H 0.269345 0.322382 0.777168 0.060 Uiso 1 1 calc R U . . .
H32B H 0.400362 0.425276 0.863803 0.060 Uiso 1 1 calc R U . . .
H32C H 0.429804 0.308557 0.785315 0.060 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 2.012(3) . ?
Pt1 C21 2.024(3) . ?
Pt1 N1 2.079(2) . ?
Pt1 N2 2.160(2) . ?
Pt1 Cl2 2.3166(6) . ?
Pt1 Cl1 2.4368(6) . ?
N1 C11 1.353(3) . ?
N1 C7 1.374(3) . ?
N2 C31 1.340(3) . ?
N2 C27 1.348(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.400(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 C18 1.507(4) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(4) . ?
C7 C8 1.387(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.485(4) . ?
C12 C13 1.389(4) . ?
C12 C17 1.394(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 C19 1.504(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.380(4) . ?
C21 C26 1.402(4) . ?
C22 C23 1.402(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 C32 1.509(4) . ?
C24 C25 1.371(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.468(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 94.58(11) . . ?
C1 Pt1 N1 80.85(9) . . ?
C21 Pt1 N1 85.66(9) . . ?
C1 Pt1 N2 172.91(9) . . ?
C21 Pt1 N2 79.97(10) . . ?
N1 Pt1 N2 103.09(8) . . ?
C1 Pt1 Cl2 93.15(8) . . ?
C21 Pt1 Cl2 91.17(7) . . ?
N1 Pt1 Cl2 172.94(6) . . ?
N2 Pt1 Cl2 82.51(6) . . ?
C1 Pt1 Cl1 89.93(8) . . ?
C21 Pt1 Cl1 174.71(8) . . ?
N1 Pt1 Cl1 92.34(6) . . ?
N2 Pt1 Cl1 95.75(6) . . ?
Cl2 Pt1 Cl1 91.35(2) . . ?
C11 N1 C7 119.6(2) . . ?
C11 N1 Pt1 126.92(17) . . ?
C7 N1 Pt1 112.96(16) . . ?
C31 N2 C27 120.0(2) . . ?
C31 N2 Pt1 125.88(17) . . ?
C27 N2 Pt1 113.37(17) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 Pt1 126.61(19) . . ?
C6 C1 Pt1 113.90(19) . . ?
C1 C2 C3 121.1(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 C18 120.4(3) . . ?
C2 C3 C18 121.1(3) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 C7 116.0(2) . . ?
C5 C6 C7 124.0(2) . . ?
N1 C7 C8 120.9(2) . . ?
N1 C7 C6 115.2(2) . . ?
C8 C7 C6 123.9(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N1 C11 C10 120.3(2) . . ?
N1 C11 C12 122.4(2) . . ?
C10 C11 C12 117.0(2) . . ?
C13 C12 C17 119.2(2) . . ?
C13 C12 C11 119.8(2) . . ?
C17 C12 C11 120.4(2) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C19 121.3(3) . . ?
C16 C15 C19 120.7(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 119.6(2) . . ?
C22 C21 Pt1 126.6(2) . . ?
C26 C21 Pt1 113.63(19) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C32 120.6(3) . . ?
C22 C23 C32 120.7(3) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.4(3) . . ?
C25 C26 C27 122.4(3) . . ?
C21 C26 C27 118.2(2) . . ?
N2 C27 C28 120.5(2) . . ?
N2 C27 C26 114.3(2) . . ?
C28 C27 C26 125.3(2) . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 118.5(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
N2 C31 C30 122.0(3) . . ?
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 . . ?

_refine_diff_density_max         2.554
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.096


####################################################################### 
# 
# 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_avu_19b_2_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 1913453'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C34 H33 Cl F5 N3 O4 Pt S'
_chemical_formula_weight         905.23

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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                   10.6722(14)
_cell_length_b                   13.0588(17)
_cell_length_c                   13.3512(16)
_cell_angle_alpha                74.425(4)
_cell_angle_beta                 89.412(4)
_cell_angle_gamma                69.723(4)
_cell_volume                     1674.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9125
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.404
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5463
_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            119456
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_full        25.242
_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             10267
_reflns_number_gt                9588
_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)+(0.0190P)²+2.8759P] 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         10267
_refine_ls_number_parameters     446
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.057
_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 0.52131(2) 0.35765(2) 0.24418(2) 0.01143(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63580(5) 0.33129(5) 0.10010(4) 0.01979(10) Uani 1 1 d . . . . .
N1 N 0.43377(17) 0.37362(15) 0.37817(13) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.35344(18) 0.36071(16) 0.15716(14) 0.0145(3) Uani 1 1 d . . . . .
N3 N 0.47745(18) 0.53997(16) 0.19169(13) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.6825(2) 0.34176(18) 0.33191(16) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.8097(2) 0.32976(19) 0.29974(17) 0.0160(4) Uani 1 1 d . . . . .
H2 H 0.829339 0.324084 0.231443 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9070(2) 0.32627(19) 0.36933(18) 0.0171(4) Uani 1 1 d . . . . .
F1 F 1.03069(13) 0.31580(13) 0.33711(11) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.8857(2) 0.3342(2) 0.46913(18) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.954231 0.332958 0.514813 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7588(2) 0.3441(2) 0.49899(17) 0.0168(4) Uani 1 1 d . . . . .
F2 F 0.73614(15) 0.35326(14) 0.59676(11) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.6552(2) 0.34814(18) 0.43380(16) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.5179(2) 0.36247(18) 0.46027(16) 0.0127(4) Uani 1 1 d . . . . .
C8 C 0.4674(2) 0.36640(19) 0.55633(17) 0.0166(4) Uani 1 1 d . . . . .
H8 H 0.525034 0.357750 0.614200 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3327(2) 0.3830(2) 0.56757(17) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.297923 0.385690 0.632983 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2496(2) 0.39555(19) 0.48265(17) 0.0172(4) Uani 1 1 d . . . . .
H10 H 0.157110 0.407974 0.488819 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3032(2) 0.38974(18) 0.38899(17) 0.0147(4) Uani 1 1 d . . . . .
H11 H 0.246802 0.397280 0.330830 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5445(2) 0.19122(19) 0.29444(17) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.6464(2) 0.1056(2) 0.36484(18) 0.0204(4) Uani 1 1 d . . . . .
H13 H 0.717821 0.122471 0.389821 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6453(3) -0.0051(2) 0.3995(2) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.5389(3) -0.0282(2) 0.3628(2) 0.0300(6) Uani 1 1 d . . . . .
H15 H 0.536097 -0.102632 0.386771 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4376(3) 0.0562(2) 0.2920(2) 0.0268(5) Uani 1 1 d . . . . .
H16 H 0.366596 0.038705 0.267078 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4385(2) 0.1669(2) 0.25675(18) 0.0192(4) Uani 1 1 d . . . . .
C18 C 0.3381(2) 0.2584(2) 0.17865(18) 0.0179(4) Uani 1 1 d . . . . .
C19 C 0.2355(2) 0.2465(2) 0.1238(2) 0.0227(5) Uani 1 1 d . . . . .
H19 H 0.221643 0.176015 0.140662 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1543(2) 0.3378(2) 0.04493(19) 0.0229(5) Uani 1 1 d . . . . .
H20 H 0.084237 0.330580 0.007331 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1760(2) 0.4397(2) 0.02121(18) 0.0202(4) Uani 1 1 d . . . . .
H21 H 0.123036 0.502667 -0.034242 0.024 Uiso 1 1 calc R U . . .
C22 C 0.2757(2) 0.4484(2) 0.07946(17) 0.0172(4) Uani 1 1 d . . . . .
H22 H 0.289832 0.518778 0.064086 0.021 Uiso 1 1 calc R U . . .
C23 C 0.7569(3) -0.0976(2) 0.4747(2) 0.0364(7) Uani 1 1 d . . . . .
H23A H 0.792042 -0.163458 0.447092 0.055 Uiso 1 1 calc R U . . .
H23B H 0.722422 -0.120084 0.542217 0.055 Uiso 1 1 calc R U . . .
H23C H 0.828795 -0.069430 0.483726 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3547(2) 0.61428(19) 0.19691(16) 0.0151(4) Uani 1 1 d . . . . .
H32 H 0.287041 0.585480 0.223744 0.018 Uiso 1 1 calc R U . . .
C33 C 0.3235(2) 0.7306(2) 0.16481(18) 0.0184(4) Uani 1 1 d . . . . .
H33 H 0.235708 0.780104 0.169748 0.022 Uiso 1 1 calc R U . . .
C34 C 0.4206(2) 0.7755(2) 0.12516(18) 0.0192(4) Uani 1 1 d . . . . .
C35 C 0.5474(2) 0.6980(2) 0.12122(18) 0.0192(4) Uani 1 1 d . . . . .
H35 H 0.617130 0.724727 0.095605 0.023 Uiso 1 1 calc R U . . .
C36 C 0.5726(2) 0.58271(19) 0.15426(16) 0.0156(4) Uani 1 1 d . . . . .
H36 H 0.659846 0.531498 0.150566 0.019 Uiso 1 1 calc R U . . .
C37 C 0.3910(3) 0.9010(2) 0.0868(3) 0.0331(6) Uani 1 1 d . . . . .
H37A H 0.375059 0.926014 0.010505 0.050 Uiso 1 1 calc R U . . .
H37B H 0.467593 0.917977 0.107979 0.050 Uiso 1 1 calc R U . . .
H37C H 0.311073 0.941143 0.116915 0.050 Uiso 1 1 calc R U . . .
C81 C 0.8710(4) 0.7711(3) 0.2168(2) 0.0373(7) Uani 1 1 d . . . . .
F82 F 0.9538(3) 0.8168(2) 0.2448(2) 0.0762(8) Uani 1 1 d . . . . .
F83 F 0.7610(3) 0.80006(17) 0.26597(17) 0.0578(6) Uani 1 1 d . . . . .
F84 F 0.8327(3) 0.81954(17) 0.11484(15) 0.0544(6) Uani 1 1 d . . . . .
S85 S 0.95084(6) 0.61744(5) 0.24708(4) 0.01933(11) Uani 1 1 d . . . . .
O86 O 0.9821(2) 0.58381(18) 0.35847(14) 0.0306(4) Uani 1 1 d . . . . .
O87 O 0.84795(17) 0.58411(15) 0.21299(13) 0.0218(3) Uani 1 1 d . . . . .
O88 O 1.0639(2) 0.6029(2) 0.18599(18) 0.0440(6) Uani 1 1 d . . . . .
C91 C 1.1443(6) 0.9305(4) 0.3680(4) 0.0751(14) Uani 1 1 d D . . . .
H91A H 1.151124 0.864408 0.343812 0.113 Uiso 1 1 calc R U . . .
H91B H 1.114063 0.920109 0.438325 0.113 Uiso 1 1 calc R U . . .
H91C H 1.232412 0.938169 0.369521 0.113 Uiso 1 1 calc R U . . .
C92 C 1.0513(4) 1.0297(3) 0.2993(3) 0.0454(8) Uani 1 1 d D . . . .
H92A H 1.048770 1.097906 0.319591 0.055 Uiso 1 1 calc R U . . .
H92B H 0.960297 1.025759 0.301282 0.055 Uiso 1 1 calc R U . . .
O93 O 1.0942(2) 1.0357(2) 0.1978(2) 0.0490(6) Uani 1 1 d D . . . .
C94 C 0.9913(3) 1.1176(3) 0.1064(3) 0.0500(9) Uani 1 1 d D . . . .
H94A H 0.949935 1.192107 0.120862 0.060 Uiso 1 1 calc R U . . .
H94B H 1.038088 1.129529 0.042289 0.060 Uiso 1 1 calc R U . . .
C95 C 0.8913(5) 1.0775(4) 0.0894(4) 0.0716(13) Uani 1 1 d D . . . .
H95A H 0.930812 1.007298 0.068748 0.107 Uiso 1 1 calc R U . . .
H95B H 0.824915 1.134947 0.033761 0.107 Uiso 1 1 calc R U . . .
H95C H 0.847602 1.061975 0.153742 0.107 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 C12 2.020(2) . ?
Pt1 N1 2.0365(17) . ?
Pt1 N2 2.1283(18) . ?
Pt1 N3 2.1718(18) . ?
Pt1 Cl2 2.3081(6) . ?
N1 C11 1.347(3) . ?
N1 C7 1.369(3) . ?
N2 C22 1.341(3) . ?
N2 C18 1.356(3) . ?
N3 C32 1.347(3) . ?
N3 C36 1.351(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 F1 1.357(2) . ?
C3 C4 1.375(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 F2 1.354(2) . ?
C5 C6 1.393(3) . ?
C6 C7 1.463(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 C17 1.408(3) . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(4) . ?
C14 C23 1.503(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.459(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 C37 1.497(3) . ?
C35 C36 1.378(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C81 F83 1.328(4) . ?
C81 F82 1.330(4) . ?
C81 F84 1.338(3) . ?
C81 S85 1.817(3) . ?
S85 O87 1.4318(17) . ?
S85 O88 1.436(2) . ?
S85 O86 1.4400(19) . ?
C91 C92 1.413(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 O93 1.416(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O93 C94 1.533(5) . ?
C94 C95 1.386(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 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 C12 95.03(9) . . ?
C1 Pt1 N1 81.25(8) . . ?
C12 Pt1 N1 86.81(8) . . ?
C1 Pt1 N2 175.48(8) . . ?
C12 Pt1 N2 80.46(8) . . ?
N1 Pt1 N2 98.04(7) . . ?
C1 Pt1 N3 88.65(7) . . ?
C12 Pt1 N3 174.91(8) . . ?
N1 Pt1 N3 90.29(7) . . ?
N2 Pt1 N3 95.82(7) . . ?
C1 Pt1 Cl2 94.87(6) . . ?
C12 Pt1 Cl2 91.54(6) . . ?
N1 Pt1 Cl2 175.62(5) . . ?
N2 Pt1 Cl2 85.67(5) . . ?
N3 Pt1 Cl2 91.64(5) . . ?
C11 N1 C7 120.86(18) . . ?
C11 N1 Pt1 123.58(14) . . ?
C7 N1 Pt1 115.51(14) . . ?
C22 N2 C18 120.19(19) . . ?
C22 N2 Pt1 125.94(15) . . ?
C18 N2 Pt1 113.48(15) . . ?
C32 N3 C36 117.73(19) . . ?
C32 N3 Pt1 121.01(14) . . ?
C36 N3 Pt1 121.25(15) . . ?
C2 C1 C6 120.28(19) . . ?
C2 C1 Pt1 126.42(15) . . ?
C6 C1 Pt1 113.26(15) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
F1 C3 C4 117.84(19) . . ?
F1 C3 C2 118.2(2) . . ?
C4 C3 C2 123.9(2) . . ?
C3 C4 C5 116.0(2) . . ?
C3 C4 H4 122.0 . . ?
C5 C4 H4 122.0 . . ?
F2 C5 C4 116.58(19) . . ?
F2 C5 C6 119.69(19) . . ?
C4 C5 C6 123.7(2) . . ?
C5 C6 C1 117.59(19) . . ?
C5 C6 C7 125.91(19) . . ?
C1 C6 C7 116.46(18) . . ?
N1 C7 C8 119.12(19) . . ?
N1 C7 C6 113.41(17) . . ?
C8 C7 C6 127.47(19) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N1 C11 C10 121.5(2) . . ?
N1 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C17 119.9(2) . . ?
C13 C12 Pt1 126.66(17) . . ?
C17 C12 Pt1 113.31(16) . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C23 120.6(2) . . ?
C13 C14 C23 120.6(2) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 118.9(2) . . ?
C16 C17 C18 123.5(2) . . ?
C12 C17 C18 117.6(2) . . ?
N2 C18 C19 119.7(2) . . ?
N2 C18 C17 114.77(19) . . ?
C19 C18 C17 125.4(2) . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N2 C22 C21 122.0(2) . . ?
N2 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C32 C33 122.6(2) . . ?
N3 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 116.9(2) . . ?
C35 C34 C37 120.9(2) . . ?
C33 C34 C37 122.2(2) . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N3 C36 C35 122.3(2) . . ?
N3 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F83 C81 F82 108.1(3) . . ?
F83 C81 F84 106.3(3) . . ?
F82 C81 F84 108.1(3) . . ?
F83 C81 S85 111.3(2) . . ?
F82 C81 S85 110.9(3) . . ?
F84 C81 S85 111.9(2) . . ?
O87 S85 O88 114.67(12) . . ?
O87 S85 O86 115.07(11) . . ?
O88 S85 O86 115.71(13) . . ?
O87 S85 C81 102.85(13) . . ?
O88 S85 C81 103.31(16) . . ?
O86 S85 C81 102.60(13) . . ?
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 . . ?
C91 C92 O93 107.1(4) . . ?
C91 C92 H92A 110.3 . . ?
O93 C92 H92A 110.3 . . ?
C91 C92 H92B 110.3 . . ?
O93 C92 H92B 110.3 . . ?
H92A C92 H92B 108.6 . . ?
C92 O93 C94 116.5(3) . . ?
C95 C94 O93 112.5(3) . . ?
C95 C94 H94A 109.1 . . ?
O93 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
O93 C94 H94B 109.1 . . ?
H94A C94 H94B 107.8 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
C2 H2 Cl2 0.95 2.68 3.255(2) 119.3 . yes
C4 H4 O86 0.95 2.46 3.297(3) 147.6 2_766 yes
C8 H8 F2 0.95 2.24 2.861(3) 121.8 . yes
C10 H10 O86 0.95 2.60 3.160(3) 118.4 1_455 yes
C10 H10 O86 0.95 2.51 3.229(3) 132.1 2_666 yes
C19 H19 O93 0.95 2.60 3.495(4) 157.8 1_445 yes
C22 H22 Cl2 0.95 2.83 3.612(2) 140.3 2_665 yes
C32 H32 O88 0.95 2.36 3.165(3) 142.4 1_455 yes
C36 H36 O87 0.95 2.55 3.057(3) 113.7 . yes

_refine_diff_density_max         1.591
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_JMA_3a_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 1913449'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C21 H17 Cl N2 Pt S'
_chemical_formula_weight         559.97

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.4660(5)
_cell_length_b                   13.3210(6)
_cell_length_c                   13.8989(5)
_cell_angle_alpha                115.7670(10)
_cell_angle_beta                 105.4290(10)
_cell_angle_gamma                99.361(2)
_cell_volume                     1897.89(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.59

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.651
_shelx_estimated_absorpt_T_min   0.251
_shelx_estimated_absorpt_T_max   0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5229
_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            125622
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.771
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11606
_reflns_number_gt                10586
_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)+(0.0132P)²+3.8306P] 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         11606
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0411
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.69715(2) 0.18436(2) 0.38541(2) 0.01057(2) Uani 1 1 d . . . . .
Cl1 Cl 0.78701(5) 0.19498(5) 0.26357(5) 0.01985(11) Uani 1 1 d . . . . .
N1 N 0.86019(17) 0.30196(18) 0.52822(17) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.60268(16) 0.16596(16) 0.47883(16) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.54144(19) 0.09016(19) 0.25922(18) 0.0117(4) Uani 1 1 d . . . . .
C2 C 0.4945(2) 0.0479(2) 0.13860(19) 0.0159(4) Uani 1 1 d . . . . .
H2 H 0.540365 0.059131 0.097194 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3763(2) -0.0106(2) 0.0884(2) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.331396 -0.044837 0.008431 0.022 Uiso 1 1 calc R U . . .
S1 S 0.31793(5) -0.01556(5) 0.18594(5) 0.01585(10) Uani 1 1 d . . . . .
C4 C 0.45463(19) 0.06241(19) 0.29562(18) 0.0120(4) Uani 1 1 d . . . . .
C5 C 0.48549(19) 0.10319(19) 0.41666(19) 0.0117(4) Uani 1 1 d . . . . .
C6 C 0.4111(2) 0.0855(2) 0.4704(2) 0.0150(4) Uani 1 1 d . . . . .
H6 H 0.330012 0.042510 0.426291 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4554(2) 0.1305(2) 0.5880(2) 0.0171(4) Uani 1 1 d . . . . .
H7 H 0.405288 0.118422 0.625563 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5748(2) 0.1943(2) 0.65148(19) 0.0164(4) Uani 1 1 d . . . . .
H8 H 0.607175 0.226437 0.732738 0.020 Uiso 1 1 calc R U . . .
C9 C 0.64498(19) 0.2096(2) 0.59343(19) 0.0132(4) Uani 1 1 d . . . . .
H9 H 0.726209 0.252704 0.636392 0.016 Uiso 1 1 calc R U . . .
C11 C 0.8865(2) 0.4098(2) 0.5401(2) 0.0257(5) Uani 1 1 d . . . . .
H11 H 0.835212 0.422735 0.485630 0.031 Uiso 1 1 calc R U . . .
C12 C 0.9847(3) 0.5030(3) 0.6278(3) 0.0325(7) Uani 1 1 d . . . . .
H12 H 0.999359 0.578433 0.634274 0.039 Uiso 1 1 calc R U . . .
C13 C 1.0604(2) 0.4838(3) 0.7050(3) 0.0356(8) Uani 1 1 d . . . . .
H13 H 1.128820 0.545687 0.765693 0.043 Uiso 1 1 calc R U . . .
C14 C 1.0356(2) 0.3737(3) 0.6931(2) 0.0299(6) Uani 1 1 d . . . . .
H14 H 1.087442 0.359468 0.746034 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9347(2) 0.2821(2) 0.6037(2) 0.0204(5) Uani 1 1 d . . . . .
C16 C 0.9117(2) 0.1640(2) 0.5908(2) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.9430(3) 0.1531(3) 0.6895(2) 0.0296(6) Uani 1 1 d . . . . .
H17 H 0.971879 0.221385 0.763766 0.036 Uiso 1 1 calc R U . . .
C18 C 0.9322(3) 0.0440(3) 0.6796(3) 0.0334(7) Uani 1 1 d . . . . .
H18 H 0.953655 0.038363 0.747518 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8909(3) -0.0575(3) 0.5730(3) 0.0296(6) Uani 1 1 d . . . . .
C20 C 0.8569(2) -0.0475(3) 0.4743(2) 0.0234(5) Uani 1 1 d . . . . .
H20 H 0.826104 -0.116440 0.400294 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8674(2) 0.0618(2) 0.4826(2) 0.0200(5) Uani 1 1 d . . . . .
H21 H 0.844240 0.066947 0.414523 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8840(4) -0.1756(3) 0.5635(4) 0.0459(9) Uani 1 1 d . . . . .
H22A H 0.849192 -0.237257 0.481945 0.069 Uiso 1 1 calc R U . . .
H22B H 0.835049 -0.190378 0.603712 0.069 Uiso 1 1 calc R U . . .
H22C H 0.963095 -0.176092 0.598685 0.069 Uiso 1 1 calc R U . . .
Pt2 Pt 0.79250(2) 0.54618(2) 0.95512(2) 0.01257(2) Uani 1 1 d . . . . .
Cl2 Cl 0.85899(5) 0.39710(5) 0.85812(5) 0.01803(10) Uani 1 1 d . . . . .
N1A N 0.87768(18) 0.64920(18) 0.89787(17) 0.0159(4) Uani 1 1 d . . . . .
N2A N 0.72986(18) 0.67098(18) 1.04765(17) 0.0167(4) Uani 1 1 d . . . . .
C1A C 0.7123(2) 0.4603(2) 1.0144(2) 0.0149(4) Uani 1 1 d . . . . .
C2A C 0.6966(2) 0.3477(2) 1.0063(2) 0.0200(5) Uani 1 1 d . . . . .
H2A H 0.726757 0.290654 0.962570 0.024 Uiso 1 1 calc R U . . .
C3A C 0.6339(2) 0.3306(2) 1.0679(2) 0.0238(5) Uani 1 1 d . . . . .
H3A H 0.616721 0.260944 1.072298 0.029 Uiso 1 1 calc R U . . .
S1A S 0.58914(6) 0.44866(6) 1.13680(6) 0.02266(12) Uani 1 1 d . . . . .
C4A C 0.6565(2) 0.5227(2) 1.0820(2) 0.0170(4) Uani 1 1 d . . . . .
C5A C 0.6630(2) 0.6384(2) 1.0995(2) 0.0171(4) Uani 1 1 d . . . . .
C6A C 0.6087(2) 0.7133(2) 1.1595(2) 0.0231(5) Uani 1 1 d . . . . .
H6A H 0.560739 0.689384 1.193526 0.028 Uiso 1 1 calc R U . . .
C7A C 0.6255(3) 0.8216(3) 1.1687(2) 0.0274(6) Uani 1 1 d . . . . .
H7A H 0.588376 0.872905 1.208870 0.033 Uiso 1 1 calc R U . . .
C8A C 0.6960(3) 0.8573(2) 1.1200(2) 0.0276(6) Uani 1 1 d . . . . .
H8A H 0.709311 0.933011 1.127410 0.033 Uiso 1 1 calc R U . . .
C9A C 0.7465(2) 0.7789(2) 1.0602(2) 0.0220(5) Uani 1 1 d . . . . .
H9A H 0.795093 0.802433 1.026525 0.026 Uiso 1 1 calc R U . . .
C11A C 0.8199(2) 0.6845(2) 0.8278(2) 0.0168(4) Uani 1 1 d . . . . .
C12A C 0.8806(2) 0.7708(2) 0.8126(2) 0.0237(5) Uani 1 1 d . . . . .
H12A H 0.838725 0.798913 0.767378 0.028 Uiso 1 1 calc R U . . .
C13A C 1.0018(2) 0.8151(3) 0.8636(3) 0.0277(6) Uani 1 1 d . . . . .
H13A H 1.044251 0.874042 0.854230 0.033 Uiso 1 1 calc R U . . .
C14A C 1.0597(2) 0.7720(2) 0.9283(2) 0.0246(5) Uani 1 1 d . . . . .
H14A H 1.143142 0.798249 0.961202 0.029 Uiso 1 1 calc R U . . .
C15A C 0.9957(2) 0.6905(2) 0.9449(2) 0.0211(5) Uani 1 1 d . . . . .
H15A H 1.036410 0.662669 0.991041 0.025 Uiso 1 1 calc R U . . .
C16A C 0.6925(2) 0.6260(2) 0.7623(2) 0.0165(4) Uani 1 1 d . . . . .
C17A C 0.6165(2) 0.6899(2) 0.7491(2) 0.0217(5) Uani 1 1 d . . . . .
H17A H 0.645523 0.773468 0.790023 0.026 Uiso 1 1 calc R U . . .
C18A C 0.4995(2) 0.6320(3) 0.6769(3) 0.0251(5) Uani 1 1 d . . . . .
H18A H 0.448408 0.676212 0.669781 0.030 Uiso 1 1 calc R U . . .
C19A C 0.4560(2) 0.5100(3) 0.6146(2) 0.0232(5) Uani 1 1 d . . . . .
C20A C 0.5308(2) 0.4468(2) 0.6282(2) 0.0214(5) Uani 1 1 d . . . . .
H20A H 0.501447 0.363215 0.586582 0.026 Uiso 1 1 calc R U . . .
C21A C 0.6476(2) 0.5033(2) 0.7014(2) 0.0182(4) Uani 1 1 d . . . . .
H21A H 0.697568 0.458509 0.710194 0.022 Uiso 1 1 calc R U . . .
C22A C 0.3291(3) 0.4476(3) 0.5345(3) 0.0362(7) Uani 1 1 d . . . . .
H22D H 0.318403 0.364916 0.482691 0.054 Uiso 1 1 calc R U . . .
H22E H 0.306407 0.485171 0.488869 0.054 Uiso 1 1 calc R U . . .
H22F H 0.279925 0.451991 0.579782 0.054 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 1.975(2) . ?
Pt1 N2 2.0321(18) . ?
Pt1 N1 2.1538(19) . ?
Pt1 Cl1 2.3041(6) . ?
N1 C11 1.346(3) . ?
N1 C15 1.356(3) . ?
N2 C9 1.342(3) . ?
N2 C5 1.372(3) . ?
C1 C4 1.374(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 S1 1.720(2) . ?
C3 H3 0.9500 . ?
S1 C4 1.724(2) . ?
C4 C5 1.438(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.472(4) . ?
C16 C21 1.398(4) . ?
C16 C17 1.400(4) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(4) . ?
C19 C22 1.507(5) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Pt2 C1A 1.968(2) . ?
Pt2 N2A 2.031(2) . ?
Pt2 N1A 2.137(2) . ?
Pt2 Cl2 2.2914(6) . ?
N1A C15A 1.344(3) . ?
N1A C11A 1.351(3) . ?
N2A C9A 1.343(3) . ?
N2A C5A 1.370(3) . ?
C1A C4A 1.384(3) . ?
C1A C2A 1.431(3) . ?
C2A C3A 1.365(4) . ?
C2A H2A 0.9500 . ?
C3A S1A 1.720(3) . ?
C3A H3A 0.9500 . ?
S1A C4A 1.726(3) . ?
C4A C5A 1.437(3) . ?
C5A C6A 1.394(3) . ?
C6A C7A 1.367(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.384(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.383(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C11A C12A 1.397(3) . ?
C11A C16A 1.474(3) . ?
C12A C13A 1.382(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.377(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(4) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C21A 1.396(3) . ?
C16A C17A 1.399(3) . ?
C17A C18A 1.383(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.388(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.383(4) . ?
C19A C22A 1.504(4) . ?
C20A C21A 1.383(4) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 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 N2 80.81(8) . . ?
C1 Pt1 N1 174.18(9) . . ?
N2 Pt1 N1 97.51(7) . . ?
C1 Pt1 Cl1 93.48(6) . . ?
N2 Pt1 Cl1 174.29(5) . . ?
N1 Pt1 Cl1 88.15(6) . . ?
C11 N1 C15 118.6(2) . . ?
C11 N1 Pt1 111.70(17) . . ?
C15 N1 Pt1 129.65(18) . . ?
C9 N2 C5 118.74(19) . . ?
C9 N2 Pt1 125.80(15) . . ?
C5 N2 Pt1 115.47(14) . . ?
C4 C1 C2 110.71(19) . . ?
C4 C1 Pt1 113.69(16) . . ?
C2 C1 Pt1 135.51(17) . . ?
C3 C2 C1 112.9(2) . . ?
C3 C2 H2 123.6 . . ?
C1 C2 H2 123.6 . . ?
C2 C3 S1 112.64(18) . . ?
C2 C3 H3 123.7 . . ?
S1 C3 H3 123.7 . . ?
C3 S1 C4 90.21(11) . . ?
C1 C4 C5 118.30(19) . . ?
C1 C4 S1 113.53(16) . . ?
C5 C4 S1 128.14(17) . . ?
N2 C5 C6 121.1(2) . . ?
N2 C5 C4 111.74(18) . . ?
C6 C5 C4 127.1(2) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 118.6(2) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N2 C9 C8 122.6(2) . . ?
N2 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N1 C11 C12 123.3(3) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N1 C15 C14 119.9(3) . . ?
N1 C15 C16 120.3(2) . . ?
C14 C15 C16 119.8(2) . . ?
C21 C16 C17 118.4(3) . . ?
C21 C16 C15 122.0(2) . . ?
C17 C16 C15 119.4(2) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 C22 121.0(3) . . ?
C20 C19 C22 120.8(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1A Pt2 N2A 81.06(9) . . ?
C1A Pt2 N1A 176.36(9) . . ?
N2A Pt2 N1A 95.35(8) . . ?
C1A Pt2 Cl2 94.27(7) . . ?
N2A Pt2 Cl2 175.23(6) . . ?
N1A Pt2 Cl2 89.31(6) . . ?
C15A N1A C11A 118.9(2) . . ?
C15A N1A Pt2 116.96(17) . . ?
C11A N1A Pt2 123.71(16) . . ?
C9A N2A C5A 118.5(2) . . ?
C9A N2A Pt2 126.29(18) . . ?
C5A N2A Pt2 115.16(16) . . ?
C4A C1A C2A 110.0(2) . . ?
C4A C1A Pt2 113.78(17) . . ?
C2A C1A Pt2 136.24(18) . . ?
C3A C2A C1A 113.2(2) . . ?
C3A C2A H2A 123.4 . . ?
C1A C2A H2A 123.4 . . ?
C2A C3A S1A 112.9(2) . . ?
C2A C3A H3A 123.6 . . ?
S1A C3A H3A 123.6 . . ?
C3A S1A C4A 90.23(13) . . ?
C1A C4A C5A 117.7(2) . . ?
C1A C4A S1A 113.72(19) . . ?
C5A C4A S1A 128.62(19) . . ?
N2A C5A C6A 120.8(2) . . ?
N2A C5A C4A 112.3(2) . . ?
C6A C5A C4A 126.9(2) . . ?
C7A C6A C5A 119.1(3) . . ?
C7A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C6A C7A C8A 120.7(2) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C9A C8A C7A 117.7(3) . . ?
C9A C8A H8A 121.1 . . ?
C7A C8A H8A 121.1 . . ?
N2A C9A C8A 123.0(3) . . ?
N2A C9A H9A 118.5 . . ?
C8A C9A H9A 118.5 . . ?
N1A C11A C12A 120.7(2) . . ?
N1A C11A C16A 119.0(2) . . ?
C12A C11A C16A 120.2(2) . . ?
C13A C12A C11A 119.8(3) . . ?
C13A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
C14A C13A C12A 118.5(3) . . ?
C14A C13A H13A 120.8 . . ?
C12A C13A H13A 120.8 . . ?
C13A C14A C15A 119.5(2) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A H14A 120.2 . . ?
N1A C15A C14A 122.2(2) . . ?
N1A C15A H15A 118.9 . . ?
C14A C15A H15A 118.9 . . ?
C21A C16A C17A 118.7(2) . . ?
C21A C16A C11A 119.5(2) . . ?
C17A C16A C11A 121.4(2) . . ?
C18A C17A C16A 120.3(2) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C17A C18A C19A 120.7(2) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C20A C19A C18A 119.0(2) . . ?
C20A C19A C22A 120.6(3) . . ?
C18A C19A C22A 120.4(3) . . ?
C21A C20A C19A 121.0(2) . . ?
C21A C20A H20A 119.5 . . ?
C19A C20A H20A 119.5 . . ?
C20A C21A C16A 120.2(2) . . ?
C20A C21A H21A 119.9 . . ?
C16A C21A H21A 119.9 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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
C9 H9 Cl2 0.95 2.65 3.393(2) 135.2 . yes
C9A H9A N1A 0.95 2.63 3.201(3) 119.1 . yes
C15A H15A Cl2 0.95 2.66 3.602(3) 172.3 2_767 yes

_refine_diff_density_max         2.448
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_amg20a_0msp4m_a
_database_code_depnum_ccdc_archive 'CCDC 1913448'
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-09-10 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            'C28 H21 Cl N2 Pt'
_chemical_formula_weight         616.01

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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.1592(16)
_cell_length_b                   18.1592(16)
_cell_length_c                   13.5259(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4460.3(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9627
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.431
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_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
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            132238
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_full        25.242
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6858
_reflns_number_gt                6670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.992

_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0083P)²+0.5882P] 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_abs_structure_details 
;
 Flack x determined using 3121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0023(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6858
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0243
_refine_ls_wR_factor_gt          0.0241
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.71200(2) 0.37159(2) 0.81971(2) 0.00914(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68876(3) 0.47291(3) 0.91692(5) 0.01682(12) Uani 1 1 d . . . . .
N1 N 0.74422(11) 0.28498(11) 0.73335(15) 0.0117(4) Uani 1 1 d . . . . .
N2 N 0.59735(11) 0.38025(11) 0.77896(15) 0.0117(4) Uani 1 1 d . . . . .
C1 C 0.81938(13) 0.37481(13) 0.84539(17) 0.0126(5) Uani 1 1 d . . . . .
C2 C 0.85819(14) 0.41534(14) 0.9154(2) 0.0176(5) Uani 1 1 d . . . . .
H2 H 0.832110 0.442272 0.964379 0.021 Uiso 1 1 calc R U . . .
C3 C 0.93518(15) 0.41687(16) 0.9145(2) 0.0250(6) Uani 1 1 d . . . . .
H3 H 0.960785 0.444222 0.963480 0.030 Uiso 1 1 calc R U . . .
C4 C 0.97463(14) 0.37903(16) 0.8430(2) 0.0261(7) Uani 1 1 d . . . . .
H4 H 1.026880 0.381467 0.841941 0.031 Uiso 1 1 calc R U . . .
C5 C 0.93732(14) 0.33760(15) 0.7729(2) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.963886 0.311220 0.723854 0.025 Uiso 1 1 calc R U . . .
C6 C 0.86065(13) 0.33486(14) 0.77489(19) 0.0144(5) Uani 1 1 d . . . . .
C7 C 0.81737(14) 0.28797(13) 0.70969(17) 0.0135(5) Uani 1 1 d . . . . .
C8 C 0.84552(15) 0.24563(15) 0.6330(2) 0.0201(5) Uani 1 1 d . . . . .
H8 H 0.896197 0.248999 0.616117 0.024 Uiso 1 1 calc R U . . .
C9 C 0.80014(16) 0.19894(15) 0.5815(2) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.817957 0.172452 0.525849 0.027 Uiso 1 1 calc R U . . .
C10 C 0.72808(15) 0.19125(14) 0.61220(19) 0.0195(5) Uani 1 1 d . . . . .
H10 H 0.696664 0.157238 0.579500 0.023 Uiso 1 1 calc R U . . .
C11 C 0.70113(13) 0.23259(13) 0.6902(2) 0.0145(5) Uani 1 1 d . . . . .
C12 C 0.62911(13) 0.21386(13) 0.73423(19) 0.0150(5) Uani 1 1 d . . . . .
C13 C 0.62056(13) 0.21208(13) 0.8368(2) 0.0170(5) Uani 1 1 d . . . . .
H13 H 0.658959 0.229868 0.878101 0.020 Uiso 1 1 calc R U . . .
C14 C 0.55664(15) 0.18463(15) 0.8790(2) 0.0247(6) Uani 1 1 d . . . . .
H14 H 0.551343 0.183925 0.948882 0.030 Uiso 1 1 calc R U . . .
C15 C 0.50063(15) 0.15829(15) 0.8196(3) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.457287 0.138610 0.848723 0.036 Uiso 1 1 calc R U . . .
C16 C 0.50754(16) 0.16053(16) 0.7181(3) 0.0288(7) Uani 1 1 d . . . . .
H16 H 0.468312 0.143477 0.677674 0.035 Uiso 1 1 calc R U . . .
C17 C 0.57123(14) 0.18744(13) 0.6746(2) 0.0215(5) Uani 1 1 d . . . . .
H17 H 0.575832 0.188065 0.604618 0.026 Uiso 1 1 calc R U . . .
C18 C 0.68991(14) 0.42595(14) 0.5981(2) 0.0176(5) Uani 1 1 d . . . . .
H18 H 0.702666 0.457653 0.651245 0.021 Uiso 1 1 calc R U . . .
C19 C 0.73674(15) 0.41916(16) 0.5175(2) 0.0246(6) Uani 1 1 d . . . . .
H19 H 0.781386 0.446384 0.515501 0.030 Uiso 1 1 calc R U . . .
C20 C 0.71840(17) 0.37241(17) 0.43928(19) 0.0288(6) Uani 1 1 d . . . . .
H20 H 0.750504 0.367713 0.384192 0.035 Uiso 1 1 calc R U . . .
C21 C 0.65357(17) 0.33317(15) 0.4424(2) 0.0262(6) Uani 1 1 d . . . . .
H21 H 0.641338 0.300777 0.389752 0.031 Uiso 1 1 calc R U . . .
C22 C 0.60609(16) 0.34066(14) 0.5219(2) 0.0202(6) Uani 1 1 d . . . . .
H22 H 0.560816 0.314453 0.522501 0.024 Uiso 1 1 calc R U . . .
C23 C 0.62421(14) 0.38636(13) 0.60111(18) 0.0138(5) Uani 1 1 d . . . . .
C24 C 0.57199(12) 0.39130(12) 0.6856(2) 0.0128(4) Uani 1 1 d . . . . .
C25 C 0.49760(13) 0.40524(14) 0.6678(2) 0.0190(5) Uani 1 1 d . . . . .
H25 H 0.480693 0.411999 0.601955 0.023 Uiso 1 1 calc R U . . .
C26 C 0.44872(14) 0.40924(15) 0.7451(2) 0.0229(6) Uani 1 1 d . . . . .
H26 H 0.398213 0.419730 0.733425 0.027 Uiso 1 1 calc R U . . .
C27 C 0.47414(14) 0.39775(15) 0.8405(2) 0.0202(6) Uani 1 1 d . . . . .
H27 H 0.441652 0.400025 0.895454 0.024 Uiso 1 1 calc R U . . .
C28 C 0.54811(13) 0.38290(14) 0.85323(19) 0.0156(5) Uani 1 1 d . . . . .
H28 H 0.565313 0.374006 0.918478 0.019 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 1.982(2) . ?
Pt1 N1 2.0447(19) . ?
Pt1 N2 2.159(2) . ?
Pt1 Cl1 2.3004(6) . ?
N1 C11 1.363(3) . ?
N1 C7 1.367(3) . ?
N2 C28 1.346(3) . ?
N2 C24 1.359(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.456(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.372(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.477(4) . ?
C12 C13 1.396(4) . ?
C12 C17 1.409(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 C23 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.488(4) . ?
C24 C25 1.395(3) . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 H28 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 N1 80.87(9) . . ?
C1 Pt1 N2 172.47(9) . . ?
N1 Pt1 N2 100.72(8) . . ?
C1 Pt1 Cl1 93.25(7) . . ?
N1 Pt1 Cl1 173.86(6) . . ?
N2 Pt1 Cl1 84.88(6) . . ?
C11 N1 C7 119.0(2) . . ?
C11 N1 Pt1 128.12(17) . . ?
C7 N1 Pt1 112.40(16) . . ?
C28 N2 C24 117.6(2) . . ?
C28 N2 Pt1 116.92(16) . . ?
C24 N2 Pt1 125.07(16) . . ?
C2 C1 C6 117.5(2) . . ?
C2 C1 Pt1 129.31(19) . . ?
C6 C1 Pt1 112.85(17) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 C7 123.3(2) . . ?
C1 C6 C7 115.0(2) . . ?
N1 C7 C8 120.7(2) . . ?
N1 C7 C6 113.9(2) . . ?
C8 C7 C6 125.3(2) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.6(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N1 C11 C10 120.1(2) . . ?
N1 C11 C12 119.7(2) . . ?
C10 C11 C12 119.7(2) . . ?
C13 C12 C17 118.6(2) . . ?
C13 C12 C11 120.3(2) . . ?
C17 C12 C11 120.5(3) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C23 C18 H18 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.1(2) . . ?
C18 C23 C24 122.5(2) . . ?
C22 C23 C24 118.4(2) . . ?
N2 C24 C25 121.0(2) . . ?
N2 C24 C23 119.3(2) . . ?
C25 C24 C23 119.7(2) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.0(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 118.0(2) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
N2 C28 C27 124.1(2) . . ?
N2 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 Cl1 0.95 2.65 3.520(3) 151.8 8_646

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.075

