# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_a40517b
_database_code_depnum_ccdc_archive 'CCDC 1041822'
_audit_update_record             
;
2015-01-01 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        C-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Cl N2 O Pt'
_chemical_formula_weight         513.92

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'
O O 0.0106 0.0060 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.219(7)
_cell_length_b                   11.945(6)
_cell_length_c                   10.835(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.962(6)
_cell_angle_gamma                90
_cell_volume                     1836.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    983
_cell_measurement_theta_min      2.872
_cell_measurement_theta_max      27.404

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.793
_shelx_estimated_absorpt_T_min   0.089
_shelx_estimated_absorpt_T_max   0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8007
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3582
_reflns_number_gt                2911
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0971P)²] 
 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         3582
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.30011(2) 0.61477(3) 0.50223(3) 0.03044(18) Uani 1 1 d . . . . .
Cl1 Cl 0.43972(18) 0.6621(2) 0.6066(3) 0.0540(7) Uani 1 1 d . . . . .
N1 N 0.2933(5) 0.7566(6) 0.4042(6) 0.0325(16) Uani 1 1 d . . . . .
N2 N 0.3006(5) 0.4708(6) 0.6024(6) 0.0301(15) Uani 1 1 d . . . . .
O1 O 0.1802(5) 0.5561(6) 0.4204(6) 0.0433(16) Uani 1 1 d . . . . .
C1 C 0.1336(7) 0.6008(7) 0.3252(8) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.1530(6) 0.7027(8) 0.2699(8) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.0966(7) 0.7379(9) 0.1649(8) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.1111 0.8056 0.1284 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0238(7) 0.6797(9) 0.1154(9) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.0044(6) 0.5782(9) 0.1695(10) 0.045(2) Uani 1 1 d . . . . .
H5 H -0.0449 0.5348 0.1349 0.053 Uiso 1 1 calc R U . . .
C6 C 0.0552(6) 0.5396(8) 0.2721(9) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.0384 0.4724 0.3077 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2297(7) 0.7729(8) 0.3144(8) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.2346 0.8403 0.2724 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3563(7) 0.8524(8) 0.4358(9) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.3552 0.9038 0.3665 0.047 Uiso 1 1 calc R U . . .
H8B H 0.4205 0.8257 0.4517 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3254(8) 0.9133(9) 0.5497(10) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.3134 0.8568 0.6122 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2372(9) 0.9805(11) 0.5259(11) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.2501 1.0446 0.4764 0.097 Uiso 1 1 calc R U . . .
H10B H 0.2151 1.0048 0.6032 0.097 Uiso 1 1 calc R U . . .
H10C H 0.1898 0.9351 0.4829 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4075(10) 0.9874(14) 0.6024(14) 0.091(5) Uani 1 1 d . . . . .
H11A H 0.4036 1.0596 0.5635 0.136 Uiso 1 1 calc R U . . .
H11B H 0.4664 0.9528 0.5866 0.136 Uiso 1 1 calc R U . . .
H11C H 0.4037 0.9960 0.6900 0.136 Uiso 1 1 calc R U . . .
C12 C -0.0365(9) 0.7185(12) 0.0015(10) 0.068(3) Uani 1 1 d . . . . .
H12A H -0.0863 0.7658 0.0267 0.102 Uiso 1 1 calc R U . . .
H12B H -0.0631 0.6546 -0.0417 0.102 Uiso 1 1 calc R U . . .
H12C H 0.0020 0.7596 -0.0521 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2202(6) 0.4315(8) 0.6418(8) 0.0352(19) Uani 1 1 d . . . . .
H13 H 0.1645 0.4685 0.6171 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2152(7) 0.3391(9) 0.7170(9) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.1573 0.3155 0.7427 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2968(7) 0.2815(9) 0.7541(8) 0.041(2) Uani 1 1 d . . . . .
C16 C 0.3781(8) 0.3186(9) 0.7106(9) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.4339 0.2808 0.7326 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3805(7) 0.4124(9) 0.6331(9) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.4371 0.4346 0.6026 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2934(9) 0.1862(10) 0.8448(13) 0.069(4) Uani 1 1 d . . . . .
H18A H 0.2709 0.1199 0.8022 0.103 Uiso 1 1 calc R U . . .
H18B H 0.2515 0.2051 0.9075 0.103 Uiso 1 1 calc R U . . .
H18C H 0.3554 0.1729 0.8827 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 O1 1.994(6) . ?
Pt1 N1 1.998(7) . ?
Pt1 N2 2.033(7) . ?
Pt1 Cl1 2.287(2) . ?
N1 C7 1.297(11) . ?
N1 C8 1.478(12) . ?
N2 C13 1.333(11) . ?
N2 C17 1.354(12) . ?
O1 C1 1.302(11) . ?
C1 C2 1.392(13) . ?
C1 C6 1.420(13) . ?
C2 C3 1.410(12) . ?
C2 C7 1.433(13) . ?
C3 C4 1.328(14) . ?
C4 C5 1.383(15) . ?
C4 C12 1.526(13) . ?
C5 C6 1.363(13) . ?
C8 C9 1.523(14) . ?
C9 C10 1.496(16) . ?
C9 C11 1.543(16) . ?
C13 C14 1.377(14) . ?
C14 C15 1.385(13) . ?
C15 C16 1.352(15) . ?
C15 C18 1.507(13) . ?
C16 C17 1.402(15) . ?

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
O1 Pt1 N1 93.1(3) . . ?
O1 Pt1 N2 84.9(3) . . ?
N1 Pt1 N2 177.4(3) . . ?
O1 Pt1 Cl1 173.34(19) . . ?
N1 Pt1 Cl1 93.5(2) . . ?
N2 Pt1 Cl1 88.5(2) . . ?
C7 N1 C8 116.0(8) . . ?
C7 N1 Pt1 122.1(6) . . ?
C8 N1 Pt1 121.8(6) . . ?
C13 N2 C17 117.6(8) . . ?
C13 N2 Pt1 119.8(6) . . ?
C17 N2 Pt1 122.6(6) . . ?
C1 O1 Pt1 125.5(6) . . ?
O1 C1 C2 126.5(9) . . ?
O1 C1 C6 116.9(8) . . ?
C2 C1 C6 116.6(8) . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 C7 122.4(8) . . ?
C3 C2 C7 118.3(8) . . ?
C4 C3 C2 123.6(9) . . ?
C3 C4 C5 117.4(9) . . ?
C3 C4 C12 123.1(10) . . ?
C5 C4 C12 119.5(10) . . ?
C6 C5 C4 122.1(9) . . ?
C5 C6 C1 120.9(9) . . ?
N1 C7 C2 129.8(8) . . ?
N1 C8 C9 110.7(8) . . ?
C10 C9 C8 113.7(9) . . ?
C10 C9 C11 111.1(11) . . ?
C8 C9 C11 108.7(9) . . ?
N2 C13 C14 123.6(8) . . ?
C13 C14 C15 119.6(9) . . ?
C16 C15 C14 117.0(9) . . ?
C16 C15 C18 122.9(10) . . ?
C14 C15 C18 120.0(9) . . ?
C15 C16 C17 121.9(9) . . ?
N2 C17 C16 120.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C2 -6.5(13) . . . . ?
Pt1 O1 C1 C6 173.3(7) . . . . ?
O1 C1 C2 C3 178.5(9) . . . . ?
C6 C1 C2 C3 -1.3(13) . . . . ?
O1 C1 C2 C7 -0.4(15) . . . . ?
C6 C1 C2 C7 179.8(9) . . . . ?
C1 C2 C3 C4 1.0(15) . . . . ?
C7 C2 C3 C4 179.9(10) . . . . ?
C2 C3 C4 C5 -1.2(15) . . . . ?
C2 C3 C4 C12 -179.8(10) . . . . ?
C3 C4 C5 C6 2.1(16) . . . . ?
C12 C4 C5 C6 -179.4(10) . . . . ?
C4 C5 C6 C1 -2.6(16) . . . . ?
O1 C1 C6 C5 -177.7(9) . . . . ?
C2 C1 C6 C5 2.2(14) . . . . ?
C8 N1 C7 C2 -172.9(9) . . . . ?
Pt1 N1 C7 C2 2.8(14) . . . . ?
C1 C2 C7 N1 2.4(16) . . . . ?
C3 C2 C7 N1 -176.4(9) . . . . ?
C7 N1 C8 C9 100.7(10) . . . . ?
Pt1 N1 C8 C9 -75.0(9) . . . . ?
N1 C8 C9 C10 -72.7(12) . . . . ?
N1 C8 C9 C11 162.9(10) . . . . ?
C17 N2 C13 C14 3.7(13) . . . . ?
Pt1 N2 C13 C14 -175.4(7) . . . . ?
N2 C13 C14 C15 -0.7(15) . . . . ?
C13 C14 C15 C16 -1.8(14) . . . . ?
C13 C14 C15 C18 174.9(10) . . . . ?
C14 C15 C16 C17 1.2(15) . . . . ?
C18 C15 C16 C17 -175.4(10) . . . . ?
C13 N2 C17 C16 -4.3(13) . . . . ?
Pt1 N2 C17 C16 174.9(7) . . . . ?
C15 C16 C17 N2 1.9(15) . . . . ?

_refine_diff_density_max         4.420
_refine_diff_density_min         -2.775
_refine_diff_density_rms         0.314

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_mo_41215ba
_database_code_depnum_ccdc_archive 'CCDC 1041823'
_audit_update_record             
;
2015-01-01 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        C-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 Cl N2 O Pt'
_chemical_formula_weight         533.91

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'
O O 0.0106 0.0060 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.766(2)
_cell_length_b                   12.267(2)
_cell_length_c                   11.094(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.872(3)
_cell_angle_gamma                90
_cell_volume                     1869.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    7444
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.36

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    7.660
_shelx_estimated_absorpt_T_min   0.075
_shelx_estimated_absorpt_T_max   0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12631
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         27.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4228
_reflns_number_gt                3532
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0985P)²] 
 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         4228
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.27366(2) 0.91838(2) 0.11229(2) 0.02285(13) Uani 1 1 d . . . . .
Cl1 Cl 0.41367(13) 1.00428(14) 0.18388(17) 0.0370(4) Uani 1 1 d . . . . .
N1 N 0.2745(4) 0.8194(4) 0.2552(5) 0.0257(11) Uani 1 1 d . . . . .
N2 N 0.2672(4) 1.0186(4) -0.0336(5) 0.0247(11) Uani 1 1 d . . . . .
O1 O 0.1513(4) 0.8552(4) 0.0335(4) 0.0327(11) Uani 1 1 d . . . . .
C1 C 0.1040(5) 0.7712(5) 0.0742(6) 0.0288(14) Uani 1 1 d . . . . .
C2 C 0.1286(5) 0.7174(5) 0.1845(6) 0.0280(14) Uani 1 1 d . . . . .
C3 C 0.0684(6) 0.6293(6) 0.2179(7) 0.0363(16) Uani 1 1 d . . . . .
H3 H 0.0851 0.5932 0.2911 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0105(6) 0.5949(6) 0.1514(8) 0.0396(18) Uani 1 1 d . . . . .
C5 C -0.0330(6) 0.6487(6) 0.0418(8) 0.0414(18) Uani 1 1 d . . . . .
H5 H -0.0875 0.6260 -0.0074 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0220(5) 0.7332(6) 0.0044(7) 0.0360(16) Uani 1 1 d . . . . .
H6 H 0.0046 0.7669 -0.0701 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2094(5) 0.7432(5) 0.2662(6) 0.0301(14) Uani 1 1 d . . . . .
H7 H 0.2169 0.7002 0.3363 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3479(5) 0.8245(5) 0.3557(6) 0.0283(13) Uani 1 1 d . . . . .
C9 C 0.3398(8) 0.9017(7) 0.4440(9) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.2881 0.9518 0.4393 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4115(10) 0.9044(8) 0.5431(10) 0.065(3) Uani 1 1 d . . . . .
H10 H 0.4076 0.9561 0.6051 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4860(7) 0.8305(7) 0.5466(7) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.5338 0.8325 0.6112 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4923(7) 0.7554(7) 0.4597(8) 0.048(2) Uani 1 1 d . . . . .
H12 H 0.5446 0.7060 0.4644 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4223(6) 0.7490(6) 0.3619(7) 0.0372(16) Uani 1 1 d . . . . .
H13 H 0.4261 0.6949 0.3024 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0756(7) 0.5047(7) 0.1930(10) 0.056(2) Uani 1 1 d . . . . .
H14A H -0.0413 0.4638 0.2575 0.084 Uiso 1 1 calc R U . . .
H14B H -0.0931 0.4564 0.1258 0.084 Uiso 1 1 calc R U . . .
H14C H -0.1342 0.5363 0.2224 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1837(6) 1.0714(5) -0.0683(7) 0.0316(15) Uani 1 1 d . . . . .
H15 H 0.1284 1.0588 -0.0251 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1764(6) 1.1416(6) -0.1626(7) 0.0377(17) Uani 1 1 d . . . . .
H16 H 0.1164 1.1756 -0.1835 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2567(6) 1.1644(6) -0.2295(7) 0.0348(16) Uani 1 1 d . . . . .
C18 C 0.3411(6) 1.1095(6) -0.1946(7) 0.0356(16) Uani 1 1 d . . . . .
H18 H 0.3968 1.1205 -0.2377 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3459(5) 1.0382(6) -0.0968(6) 0.0310(14) Uani 1 1 d . . . . .
H19 H 0.4050 1.0029 -0.0744 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2500(8) 1.2431(8) -0.3330(9) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.2992 1.2992 -0.3195 0.084 Uiso 1 1 calc R U . . .
H20B H 0.1860 1.2763 -0.3391 0.084 Uiso 1 1 calc R U . . .
H20C H 0.2607 1.2046 -0.4073 0.084 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 N1 1.997(5) . ?
Pt1 O1 2.001(5) . ?
Pt1 N2 2.029(5) . ?
Pt1 Cl1 2.2911(17) . ?
N1 C7 1.306(9) . ?
N1 C8 1.454(9) . ?
N2 C19 1.351(9) . ?
N2 C15 1.353(9) . ?
O1 C1 1.315(8) . ?
C1 C6 1.405(10) . ?
C1 C2 1.411(10) . ?
C2 C7 1.422(10) . ?
C2 C3 1.426(9) . ?
C3 C4 1.339(12) . ?
C4 C5 1.399(12) . ?
C4 C14 1.516(10) . ?
C5 C6 1.365(10) . ?
C8 C9 1.372(11) . ?
C8 C13 1.380(10) . ?
C9 C10 1.428(15) . ?
C10 C11 1.367(15) . ?
C11 C12 1.340(12) . ?
C12 C13 1.403(12) . ?
C15 C16 1.353(10) . ?
C16 C17 1.401(11) . ?
C17 C18 1.376(11) . ?
C17 C20 1.497(10) . ?
C18 C19 1.392(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
N1 Pt1 O1 94.1(2) . . ?
N1 Pt1 N2 177.8(2) . . ?
O1 Pt1 N2 84.0(2) . . ?
N1 Pt1 Cl1 92.56(17) . . ?
O1 Pt1 Cl1 173.36(14) . . ?
N2 Pt1 Cl1 89.33(16) . . ?
C7 N1 C8 113.9(6) . . ?
C7 N1 Pt1 122.8(5) . . ?
C8 N1 Pt1 123.3(4) . . ?
C19 N2 C15 117.6(6) . . ?
C19 N2 Pt1 121.9(5) . . ?
C15 N2 Pt1 120.5(5) . . ?
C1 O1 Pt1 125.1(4) . . ?
O1 C1 C6 117.9(6) . . ?
O1 C1 C2 124.7(6) . . ?
C6 C1 C2 117.4(6) . . ?
C1 C2 C7 125.4(6) . . ?
C1 C2 C3 118.0(7) . . ?
C7 C2 C3 116.5(6) . . ?
C4 C3 C2 124.0(8) . . ?
C3 C4 C5 117.0(7) . . ?
C3 C4 C14 122.5(8) . . ?
C5 C4 C14 120.5(8) . . ?
C6 C5 C4 121.9(8) . . ?
C5 C6 C1 121.7(7) . . ?
N1 C7 C2 127.7(6) . . ?
C9 C8 C13 121.5(7) . . ?
C9 C8 N1 119.5(7) . . ?
C13 C8 N1 119.0(6) . . ?
C8 C9 C10 118.8(9) . . ?
C11 C10 C9 119.0(9) . . ?
C12 C11 C10 121.3(8) . . ?
C11 C12 C13 121.3(8) . . ?
C8 C13 C12 118.0(7) . . ?
N2 C15 C16 122.8(7) . . ?
C15 C16 C17 121.1(7) . . ?
C18 C17 C16 115.8(7) . . ?
C18 C17 C20 122.5(8) . . ?
C16 C17 C20 121.7(7) . . ?
C17 C18 C19 121.5(7) . . ?
N2 C19 C18 121.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C6 -176.5(5) . . . . ?
Pt1 O1 C1 C2 4.7(9) . . . . ?
O1 C1 C2 C7 -2.1(11) . . . . ?
C6 C1 C2 C7 179.1(7) . . . . ?
O1 C1 C2 C3 178.2(6) . . . . ?
C6 C1 C2 C3 -0.6(10) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C7 C2 C3 C4 179.9(7) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C2 C3 C4 C14 -176.8(7) . . . . ?
C3 C4 C5 C6 -0.6(13) . . . . ?
C14 C4 C5 C6 177.2(8) . . . . ?
C4 C5 C6 C1 -0.4(13) . . . . ?
O1 C1 C6 C5 -177.9(7) . . . . ?
C2 C1 C6 C5 1.0(11) . . . . ?
C8 N1 C7 C2 179.7(6) . . . . ?
Pt1 N1 C7 C2 -0.9(10) . . . . ?
C1 C2 C7 N1 0.1(11) . . . . ?
C3 C2 C7 N1 179.8(6) . . . . ?
C7 N1 C8 C9 -100.1(8) . . . . ?
Pt1 N1 C8 C9 80.6(9) . . . . ?
C7 N1 C8 C13 77.8(8) . . . . ?
Pt1 N1 C8 C13 -101.6(7) . . . . ?
C13 C8 C9 C10 1.1(15) . . . . ?
N1 C8 C9 C10 178.9(9) . . . . ?
C8 C9 C10 C11 0.4(18) . . . . ?
C9 C10 C11 C12 -0.7(18) . . . . ?
C10 C11 C12 C13 -0.4(16) . . . . ?
C9 C8 C13 C12 -2.1(12) . . . . ?
N1 C8 C13 C12 -180.0(7) . . . . ?
C11 C12 C13 C8 1.8(13) . . . . ?
C19 N2 C15 C16 0.2(10) . . . . ?
Pt1 N2 C15 C16 177.9(6) . . . . ?
N2 C15 C16 C17 -0.7(12) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C15 C16 C17 C20 -179.2(8) . . . . ?
C16 C17 C18 C19 -1.6(11) . . . . ?
C20 C17 C18 C19 179.0(8) . . . . ?
C15 N2 C19 C18 -0.4(10) . . . . ?
Pt1 N2 C19 C18 -178.1(5) . . . . ?
C17 C18 C19 N2 1.2(12) . . . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -2.859
_refine_diff_density_rms         0.313

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_a40516c
_database_code_depnum_ccdc_archive 'CCDC 1041824'
_audit_update_record             
;
2015-01-01 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        C-3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 Cl F N2 O Pt'
_chemical_formula_weight         551.90

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'
O O 0.0106 0.0060 '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      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                   7.961(3)
_cell_length_b                   10.420(4)
_cell_length_c                   12.674(5)
_cell_angle_alpha                84.941(5)
_cell_angle_beta                 74.687(5)
_cell_angle_gamma                72.304(5)
_cell_volume                     966.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    817
_cell_measurement_theta_min      2.774
_cell_measurement_theta_max      24.059

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.421
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  -0.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4009
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             3327
_reflns_number_gt                2768
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1185P)²] 
 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         3327
_refine_ls_number_parameters     237
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1736
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.51396(6) 0.69823(4) 0.21968(4) 0.0556(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5145(6) 0.7066(4) 0.0384(3) 0.0768(10) Uani 1 1 d . . . . .
N1 N 0.6996(13) 0.7955(9) 0.1933(6) 0.045(2) Uani 1 1 d . U . . .
N2 N 0.3226(13) 0.6013(9) 0.2505(7) 0.045(2) Uani 1 1 d . U . . .
O1 O 0.4917(14) 0.6840(10) 0.3804(7) 0.070(2) Uani 1 1 d . . . . .
F1 F 1.1123(16) 0.8826(13) -0.2167(8) 0.112(4) Uani 1 1 d . . . . .
C1 C 0.5596(16) 0.7496(14) 0.4367(11) 0.064(3) Uani 1 1 d . . . . .
C2 C 0.6723(17) 0.8319(12) 0.3877(12) 0.062(3) Uani 1 1 d . . . . .
C3 C 0.7383(17) 0.8933(13) 0.4567(11) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.8152 0.9453 0.4247 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6957(19) 0.8803(15) 0.5668(13) 0.073(4) Uani 1 1 d . . . . .
C5 C 0.586(2) 0.7954(17) 0.6126(13) 0.080(4) Uani 1 1 d . . . . .
H5 H 0.5585 0.7810 0.6879 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5196(19) 0.7345(16) 0.5497(11) 0.071(4) Uani 1 1 d . . . . .
H6 H 0.4453 0.6811 0.5831 0.086 Uiso 1 1 calc R U . . .
C7 C 0.7389(18) 0.8445(13) 0.2718(12) 0.064(3) Uani 1 1 d . . . . .
H7 H 0.8214 0.8944 0.2496 0.076 Uiso 1 1 calc R U . . .
C8 C 0.8042(18) 0.8193(14) 0.0832(8) 0.056(3) Uani 1 1 d . . . . .
C9 C 0.745(2) 0.9366(15) 0.0308(13) 0.076(4) Uani 1 1 d . . . . .
H9 H 0.6386 1.0017 0.0630 0.091 Uiso 1 1 calc R U . . .
C10 C 0.852(3) 0.9577(17) -0.0753(15) 0.087(5) Uani 1 1 d . . . . .
H10 H 0.8139 1.0350 -0.1158 0.105 Uiso 1 1 calc R U . . .
C11 C 1.011(2) 0.860(2) -0.1151(12) 0.080(4) Uani 1 1 d . . . . .
C12 C 1.070(2) 0.747(2) -0.0634(14) 0.090(5) Uani 1 1 d . . . . .
H12 H 1.1803 0.6839 -0.0946 0.108 Uiso 1 1 calc R U . . .
C13 C 0.966(2) 0.7224(18) 0.0388(13) 0.082(4) Uani 1 1 d . . . . .
H13 H 1.0033 0.6426 0.0765 0.098 Uiso 1 1 calc R U . . .
C14 C 0.765(2) 0.9496(18) 0.6372(15) 0.094(5) Uani 1 1 d . . . . .
H14A H 0.8523 0.8840 0.6687 0.141 Uiso 1 1 calc R U . . .
H14B H 0.6651 0.9969 0.6945 0.141 Uiso 1 1 calc R U . . .
H14C H 0.8216 1.0124 0.5936 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3207(18) 0.5032(13) 0.1927(9) 0.058(3) Uani 1 1 d . . . . .
H15 H 0.4167 0.4741 0.1315 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1862(18) 0.4414(12) 0.2171(11) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.1919 0.3747 0.1710 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0435(18) 0.4750(13) 0.3075(13) 0.067(4) Uani 1 1 d . . . . .
C18 C 0.0441(17) 0.5761(13) 0.3718(12) 0.066(3) Uani 1 1 d . . . . .
H18 H -0.0507 0.6037 0.4338 0.079 Uiso 1 1 calc R U . . .
C19 C 0.1820(19) 0.6366(13) 0.3457(11) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.1815 0.7014 0.3918 0.075 Uiso 1 1 calc R U . . .
C20 C -0.107(2) 0.4112(16) 0.3355(16) 0.090(5) Uani 1 1 d . . . . .
H20A H -0.2182 0.4768 0.3288 0.134 Uiso 1 1 calc R U . . .
H20B H -0.1207 0.3775 0.4093 0.134 Uiso 1 1 calc R U . . .
H20C H -0.0785 0.3381 0.2865 0.134 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 N1 1.978(9) . ?
Pt1 O1 1.994(9) . ?
Pt1 N2 2.011(9) . ?
Pt1 Cl1 2.291(4) . ?
N1 C7 1.304(16) . ?
N1 C8 1.467(14) . ?
N2 C15 1.315(14) . ?
N2 C19 1.399(16) . ?
O1 C1 1.335(17) . ?
F1 C11 1.371(16) . ?
C1 C6 1.388(19) . ?
C1 C2 1.416(18) . ?
C2 C3 1.413(18) . ?
C2 C7 1.432(19) . ?
C3 C4 1.35(2) . ?
C4 C5 1.41(2) . ?
C4 C14 1.50(2) . ?
C5 C6 1.35(2) . ?
C8 C9 1.352(19) . ?
C8 C13 1.38(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.37(3) . ?
C11 C12 1.32(2) . ?
C12 C13 1.39(2) . ?
C15 C16 1.366(17) . ?
C16 C17 1.366(19) . ?
C17 C18 1.39(2) . ?
C17 C20 1.489(19) . ?
C18 C19 1.380(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 O1 93.1(3) . . ?
N1 Pt1 N2 178.5(3) . . ?
O1 Pt1 N2 85.5(3) . . ?
N1 Pt1 Cl1 92.6(2) . . ?
O1 Pt1 Cl1 174.2(3) . . ?
N2 Pt1 Cl1 88.8(2) . . ?
C7 N1 C8 114.3(10) . . ?
C7 N1 Pt1 123.1(8) . . ?
C8 N1 Pt1 122.6(6) . . ?
C15 N2 C19 116.4(11) . . ?
C15 N2 Pt1 126.4(8) . . ?
C19 N2 Pt1 117.1(7) . . ?
C1 O1 Pt1 126.0(8) . . ?
O1 C1 C6 118.0(12) . . ?
O1 C1 C2 123.8(13) . . ?
C6 C1 C2 118.2(14) . . ?
C3 C2 C1 118.0(13) . . ?
C3 C2 C7 118.1(12) . . ?
C1 C2 C7 123.6(13) . . ?
C4 C3 C2 123.4(14) . . ?
C3 C4 C5 116.9(14) . . ?
C3 C4 C14 121.8(15) . . ?
C5 C4 C14 121.3(16) . . ?
C6 C5 C4 121.6(15) . . ?
C5 C6 C1 121.8(14) . . ?
N1 C7 C2 128.8(12) . . ?
C9 C8 C13 122.2(13) . . ?
C9 C8 N1 119.5(12) . . ?
C13 C8 N1 118.2(12) . . ?
C8 C9 C10 118.2(15) . . ?
C11 C10 C9 117.4(15) . . ?
C12 C11 C10 124.5(15) . . ?
C12 C11 F1 118.9(17) . . ?
C10 C11 F1 116.6(17) . . ?
C11 C12 C13 118.8(17) . . ?
C8 C13 C12 118.8(15) . . ?
N2 C15 C16 123.9(11) . . ?
C15 C16 C17 121.8(12) . . ?
C16 C17 C18 115.6(12) . . ?
C16 C17 C20 123.1(14) . . ?
C18 C17 C20 121.2(14) . . ?
C19 C18 C17 121.5(13) . . ?
C18 C19 N2 120.7(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 O1 C1 C6 175.5(10) . . . . ?
Pt1 O1 C1 C2 -5.6(18) . . . . ?
O1 C1 C2 C3 -178.6(12) . . . . ?
C6 C1 C2 C3 0.3(18) . . . . ?
O1 C1 C2 C7 -6(2) . . . . ?
C6 C1 C2 C7 173.3(13) . . . . ?
C1 C2 C3 C4 -1.8(19) . . . . ?
C7 C2 C3 C4 -175.1(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C2 C3 C4 C14 -178.5(12) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C14 C4 C5 C6 178.6(14) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
O1 C1 C6 C5 178.7(13) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
C8 N1 C7 C2 -175.5(12) . . . . ?
Pt1 N1 C7 C2 4.9(18) . . . . ?
C3 C2 C7 N1 179.1(12) . . . . ?
C1 C2 C7 N1 6(2) . . . . ?
C7 N1 C8 C9 -85.2(14) . . . . ?
Pt1 N1 C8 C9 94.4(12) . . . . ?
C7 N1 C8 C13 91.7(14) . . . . ?
Pt1 N1 C8 C13 -88.7(13) . . . . ?
C13 C8 C9 C10 2(2) . . . . ?
N1 C8 C9 C10 178.9(12) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C9 C10 C11 F1 -179.3(13) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
F1 C11 C12 C13 -178.6(14) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
N1 C8 C13 C12 -177.0(13) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C19 N2 C15 C16 3.8(18) . . . . ?
Pt1 N2 C15 C16 -179.5(9) . . . . ?
N2 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C20 179.0(13) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C20 C17 C18 C19 -179.4(13) . . . . ?
C17 C18 C19 N2 3(2) . . . . ?
C15 N2 C19 C18 -4.0(18) . . . . ?
Pt1 N2 C19 C18 179.0(10) . . . . ?

_refine_diff_density_max         2.342
_refine_diff_density_min         -3.095
_refine_diff_density_rms         0.220

_shelxl_version_number           2013-2

