# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1481378'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Cl2 F2 N4 Pt'
_chemical_formula_weight         796.59

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           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                   15.6790(6)
_cell_length_b                   14.1220(6)
_cell_length_c                   15.1390(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.895(5)
_cell_angle_gamma                90
_cell_volume                     3064.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21368
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      53.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_T_max  0.5065
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19249
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         26.218
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3070
_reflns_number_gt                2627
_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0377P)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         3070
_refine_ls_number_parameters     204
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_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 0.0000 0.94642(2) 0.7500 0.02500(8) Uani 1 2 d S T P . .
Cl1 Cl -0.05583(8) 0.83072(8) 0.62774(8) 0.0349(2) Uani 1 1 d . . . . .
C1 C -0.0530(3) 1.0395(3) 0.6447(3) 0.0280(9) Uani 1 1 d . . . . .
C2 C -0.1566(3) 1.1265(3) 0.5253(3) 0.0357(10) Uani 1 1 d . . . . .
H2 H -0.2138 1.1546 0.4836 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0737(3) 1.1404(3) 0.5230(3) 0.0341(10) Uani 1 1 d . . . . .
H3 H -0.0606 1.1797 0.4792 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0887(3) 1.0821(3) 0.6174(3) 0.0314(9) Uani 1 1 d . . . . .
H4A H 0.0963 1.0755 0.5559 0.038 Uiso 1 1 calc R U . . .
H4B H 0.1156 1.0250 0.6568 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1420(3) 1.1676(3) 0.6703(3) 0.0333(10) Uani 1 1 d . . . . .
C6 C 0.1054(4) 1.2323(3) 0.7135(4) 0.0445(12) Uani 1 1 d . . . . .
H6 H 0.0434 1.2244 0.7083 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1580(6) 1.3089(4) 0.7645(4) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.1325 1.3528 0.7948 0.082 Uiso 1 1 calc R U . . .
C8 C 0.2462(6) 1.3202(5) 0.7706(4) 0.076(2) Uani 1 1 d . U . . .
N1 N -0.0104(2) 1.0865(2) 0.5964(3) 0.0284(8) Uani 1 1 d . . . . .
C9 C -0.2145(5) 0.7564(6) 0.7307(5) 0.084(2) Uani 1 1 d . U . . .
H9 H -0.1519 0.7644 0.7378 0.100 Uiso 1 1 calc R U . . .
C10 C 0.2327(4) 1.1790(5) 0.6792(4) 0.0604(17) Uani 1 1 d . . . . .
H10 H 0.2592 1.1345 0.6506 0.072 Uiso 1 1 calc R U . . .
C11 C -0.2188(3) 1.0281(4) 0.6268(3) 0.0382(11) Uani 1 1 d . . . . .
H11A H -0.2276 1.0729 0.6727 0.046 Uiso 1 1 calc R U . . .
H11B H -0.1996 0.9664 0.6599 0.046 Uiso 1 1 calc R U . . .
C12 C -0.3092(3) 1.0164(3) 0.5406(3) 0.0315(9) Uani 1 1 d . . . . .
C13 C -0.3761(3) 1.0879(3) 0.5148(4) 0.0347(10) Uani 1 1 d . . . . .
H13 H -0.3639 1.1445 0.5518 0.042 Uiso 1 1 calc R U . . .
N2 N -0.1442(2) 1.0640(3) 0.5994(3) 0.0303(8) Uani 1 1 d . . . . .
C14 C -0.4598(3) 1.0773(4) 0.4362(4) 0.0436(12) Uani 1 1 d . . . . .
H14 H -0.5049 1.1266 0.4187 0.052 Uiso 1 1 calc R U . . .
C15 C -0.4778(3) 0.9956(4) 0.3836(4) 0.0474(13) Uani 1 1 d . . . . .
C16 C -0.4142(4) 0.9230(4) 0.4078(4) 0.0466(13) Uani 1 1 d . . . . .
H16 H -0.4278 0.8662 0.3710 0.056 Uiso 1 1 calc R U . . .
C17 C -0.3293(3) 0.9340(3) 0.4874(4) 0.0404(11) Uani 1 1 d . . . . .
H17 H -0.2849 0.8842 0.5050 0.048 Uiso 1 1 calc R U . . .
F1 F -0.2268(5) 0.9073(5) 0.8093(5) 0.0645(19) Uani 0.5 1 d . U P . .
F2 F -0.5633(4) 0.9785(5) 0.3102(4) 0.0521(15) Uani 0.5 1 d . . P . .


_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 1.972(4) . ?
Pt1 C1 1.972(4) 2_556 ?
Pt1 Cl1 2.3556(11) 2_556 ?
Pt1 Cl1 2.3556(11) . ?
C1 N1 1.348(6) . ?
C1 N2 1.355(5) . ?
C2 C3 1.328(7) . ?
C2 N2 1.378(6) . ?
C3 N1 1.380(5) . ?
C4 N1 1.455(5) . ?
C4 C5 1.502(6) . ?
C5 C6 1.376(7) . ?
C5 C10 1.383(7) . ?
C6 C7 1.390(8) . ?
C7 C8 1.358(10) . ?
C8 F1 1.354(9) 3 ?
C8 C9 1.363(11) 3 ?
C9 C8 1.363(11) 3_445 ?
C9 C10 1.402(9) 3_445 ?
C10 C9 1.402(9) 3 ?
C11 N2 1.479(6) . ?
C11 C12 1.497(6) . ?
C12 C17 1.377(7) . ?
C12 C13 1.393(6) . ?
C13 C14 1.377(7) . ?
C14 C15 1.364(8) . ?
C15 F2 1.372(7) . ?
C15 C16 1.373(8) . ?
C16 C17 1.396(7) . ?
F1 C8 1.354(9) 3_445 ?

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 C1 96.4(2) . 2_556 ?
C1 Pt1 Cl1 176.94(12) . 2_556 ?
C1 Pt1 Cl1 85.76(12) 2_556 2_556 ?
C1 Pt1 Cl1 85.76(12) . . ?
C1 Pt1 Cl1 176.94(12) 2_556 . ?
Cl1 Pt1 Cl1 92.17(6) 2_556 . ?
N1 C1 N2 104.7(3) . . ?
N1 C1 Pt1 128.9(3) . . ?
N2 C1 Pt1 126.3(3) . . ?
C3 C2 N2 107.4(4) . . ?
C2 C3 N1 106.9(4) . . ?
N1 C4 C5 113.4(4) . . ?
C6 C5 C10 119.1(5) . . ?
C6 C5 C4 122.5(4) . . ?
C10 C5 C4 118.3(5) . . ?
C5 C6 C7 120.9(6) . . ?
C8 C7 C6 119.2(7) . . ?
F1 C8 C7 105.5(8) 3 . ?
F1 C8 C9 132.4(8) 3 3 ?
C7 C8 C9 121.5(6) . 3 ?
C1 N1 C3 110.8(4) . . ?
C1 N1 C4 125.5(4) . . ?
C3 N1 C4 123.7(4) . . ?
C8 C9 C10 119.4(6) 3_445 3_445 ?
C5 C10 C9 119.8(6) . 3 ?
N2 C11 C12 111.8(4) . . ?
C17 C12 C13 118.7(4) . . ?
C17 C12 C11 121.0(4) . . ?
C13 C12 C11 120.2(4) . . ?
C14 C13 C12 120.6(5) . . ?
C1 N2 C2 110.3(4) . . ?
C1 N2 C11 124.2(4) . . ?
C2 N2 C11 125.4(4) . . ?
C15 C14 C13 119.8(5) . . ?
C14 C15 F2 121.7(5) . . ?
C14 C15 C16 121.3(5) . . ?
F2 C15 C16 116.7(6) . . ?
C15 C16 C17 118.9(5) . . ?
C12 C17 C16 120.8(4) . . ?

_refine_diff_density_max         2.304
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.128

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1481379'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H42 Cl4 N4 O4 Pt'
_chemical_formula_weight         967.65

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                   11.1330(4)
_cell_length_b                   29.7780(14)
_cell_length_c                   12.1160(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.539(3)
_cell_angle_gamma                90
_cell_volume                     3935.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    14059
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      55.26

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_T_max  0.8484
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23066
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7701
_reflns_number_gt                5189
_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       STOE-XAREA
_computing_cell_refinement       STOE-XAREA
_computing_data_reduction        STOE-XAREA
_computing_structure_solution    Sir-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0841P)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         7701
_refine_ls_number_parameters     475
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.935
_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 0.22595(3) -0.00836(2) 0.45095(3) 0.02891(12) Uani 1 1 d . . . . .
Cl2 Cl 0.3043(2) -0.03730(8) 0.63256(19) 0.0390(5) Uani 1 1 d . . . . .
Cl1 Cl 0.21359(19) -0.08207(8) 0.37815(19) 0.0345(5) Uani 1 1 d . . . . .
C1 C 0.1589(8) 0.0126(3) 0.2953(7) 0.0312(18) Uani 1 1 d . . . . .
O3 O 0.7212(6) 0.2368(3) 0.7448(6) 0.0454(17) Uani 1 1 d . . . . .
O4 O 0.7184(6) 0.1965(3) 0.5495(6) 0.0438(17) Uani 1 1 d . . . . .
N2 N 0.2192(7) 0.0348(3) 0.2268(7) 0.0357(17) Uani 1 1 d . . . . .
O2 O 0.5410(7) 0.2258(2) 0.8574(6) 0.0436(17) Uani 1 1 d . . . . .
N4 N 0.3511(7) 0.0755(3) 0.5464(7) 0.0347(17) Uani 1 1 d . . . . .
O1 O -0.0027(6) 0.2969(2) 0.5782(6) 0.0433(16) Uani 1 1 d . . . . .
C2 C 0.0338(9) 0.0233(4) 0.1307(8) 0.042(2) Uani 1 1 d . . . . .
H2 H -0.0381 0.0231 0.0732 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1403(9) 0.0408(4) 0.1234(8) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.1599 0.0550 0.0590 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3478(8) 0.0495(3) 0.2539(8) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.3949 0.0331 0.2055 0.045 Uiso 1 1 calc R U . . .
H4B H 0.3832 0.0418 0.3333 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3599(9) 0.0989(4) 0.2369(8) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.2718(11) 0.1300(4) 0.2524(8) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.2001 0.1201 0.2764 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2874(13) 0.1753(4) 0.2333(9) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.2255 0.1961 0.2424 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3921(14) 0.1901(4) 0.2011(10) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.4026 0.2211 0.1875 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4803(12) 0.1602(5) 0.1888(11) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.5532 0.1708 0.1681 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4670(10) 0.1138(4) 0.2060(10) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.5295 0.0933 0.1967 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2430(8) 0.0549(3) 0.5050(7) 0.0315(19) Uani 1 1 d . . . . .
C12 C -0.0553(8) -0.0177(3) 0.2760(8) 0.035(2) Uani 1 1 d . . . . .
H12A H -0.1195 0.0045 0.2826 0.042 Uiso 1 1 calc R U . . .
H12B H -0.0240 -0.0303 0.3520 0.042 Uiso 1 1 calc R U . . .
N3 N 0.1561(6) 0.0866(2) 0.5029(6) 0.0277(15) Uani 1 1 d . . . . .
C13 C 0.0265(8) 0.0809(3) 0.4534(8) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.0093 0.0490 0.4370 0.053 Uiso 1 1 calc R U . . .
H13B H 0.0060 0.0983 0.3835 0.053 Uiso 1 1 calc R U . . .
H13C H -0.0231 0.0915 0.5066 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4704(8) 0.0540(3) 0.5699(9) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.4615 0.0227 0.5917 0.063 Uiso 1 1 calc R U . . .
H14B H 0.5242 0.0699 0.6316 0.063 Uiso 1 1 calc R U . . .
H14C H 0.5063 0.0550 0.5024 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7172(10) 0.1768(4) 0.4416(9) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.7049 0.1443 0.4458 0.065 Uiso 1 1 calc R U . . .
H15B H 0.7956 0.1827 0.4192 0.065 Uiso 1 1 calc R U . . .
H15C H 0.6504 0.1899 0.3859 0.065 Uiso 1 1 calc R U . . .
C16 C 0.8065(10) 0.2172(4) 0.8398(9) 0.053(3) Uani 1 1 d . . . . .
H16A H 0.7661 0.2144 0.9043 0.079 Uiso 1 1 calc R U . . .
H16B H 0.8787 0.2366 0.8601 0.079 Uiso 1 1 calc R U . . .
H16C H 0.8319 0.1874 0.8187 0.079 Uiso 1 1 calc R U . . .
C17 C -0.0778(12) 0.3042(4) 0.6583(12) 0.060(3) Uani 1 1 d . . . . .
H17A H -0.1525 0.2861 0.6383 0.090 Uiso 1 1 calc R U . . .
H17B H -0.0998 0.3360 0.6588 0.090 Uiso 1 1 calc R U . . .
H17C H -0.0330 0.2954 0.7333 0.090 Uiso 1 1 calc R U . . .
N1 N 0.0455(7) 0.0053(3) 0.2375(6) 0.0329(16) Uani 1 1 d . . . . .
C18 C 0.4458(11) 0.2206(4) 0.9189(10) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.3671 0.2287 0.8710 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4618 0.2401 0.9853 0.077 Uiso 1 1 calc R U . . .
H18C H 0.4429 0.1892 0.9430 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3371(18) -0.0810(6) 0.1205(17) 0.098(5) Uani 1 1 d . U . . .
H19A H 0.4059 -0.0999 0.1596 0.117 Uiso 1 1 calc R U . . .
H19B H 0.2916 -0.0695 0.1769 0.117 Uiso 1 1 calc R U . . .
C20 C 0.3323(8) 0.1200(3) 0.5684(8) 0.0326(19) Uani 1 1 d . . . . .
C21 C 0.2101(8) 0.1279(3) 0.5412(7) 0.0289(18) Uani 1 1 d . . . . .
C22 C 0.1452(7) 0.1699(3) 0.5476(7) 0.0296(18) Uani 1 1 d . . . . .
C23 C 0.0551(9) 0.1750(3) 0.6114(9) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.0291 0.1496 0.6480 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0026(9) 0.2167(3) 0.6221(9) 0.038(2) Uani 1 1 d . . . . .
H24 H -0.0600 0.2196 0.6646 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0411(9) 0.2537(3) 0.5714(8) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.1301(9) 0.2493(4) 0.5049(9) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.1547 0.2746 0.4671 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1810(9) 0.2078(3) 0.4954(8) 0.038(2) Uani 1 1 d . . . . .
H27 H 0.2426 0.2049 0.4518 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4325(8) 0.1514(3) 0.6143(8) 0.0308(19) Uani 1 1 d . . . . .
C29 C 0.4348(8) 0.1730(3) 0.7161(8) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.3704 0.1679 0.7556 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5294(9) 0.2019(3) 0.7610(8) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.6253(9) 0.2083(4) 0.7040(9) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.6234(8) 0.1877(3) 0.5984(8) 0.034(2) Uani 1 1 d . . . . .
C33 C 0.5252(8) 0.1590(3) 0.5548(8) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.5220 0.1448 0.4842 0.041 Uiso 1 1 calc R U . . .
C34 C -0.1119(9) -0.0549(3) 0.1992(7) 0.035(2) Uani 1 1 d . . . . .
C35 C -0.2381(9) -0.0585(4) 0.1697(9) 0.046(3) Uani 1 1 d . . . . .
H35 H -0.2884 -0.0369 0.1964 0.056 Uiso 1 1 calc R U . . .
C36 C -0.2918(11) -0.0934(5) 0.1012(11) 0.062(4) Uani 1 1 d . . . . .
H36 H -0.3786 -0.0955 0.0815 0.074 Uiso 1 1 calc R U . . .
C37 C -0.2214(10) -0.1248(4) 0.0620(8) 0.043(2) Uani 1 1 d . . . . .
H37 H -0.2589 -0.1487 0.0159 0.051 Uiso 1 1 calc R U . . .
C38 C -0.0959(10) -0.1215(3) 0.0895(8) 0.042(2) Uani 1 1 d . . . . .
H38 H -0.0470 -0.1433 0.0619 0.050 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3926(7) -0.0360(3) 0.0497(6) 0.150(2) Uani 1 1 d . U . . .
Cl4 Cl 0.2424(9) -0.1115(3) 0.0198(9) 0.193(3) Uani 1 1 d . U . . .
C39 C -0.0395(9) -0.0867(3) 0.1570(8) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.0473 -0.0845 0.1745 0.045 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 1.984(9) . ?
Pt1 C11 1.991(10) . ?
Pt1 Cl1 2.359(2) . ?
Pt1 Cl2 2.362(2) . ?
C1 N1 1.334(11) . ?
C1 N2 1.342(11) . ?
O3 C31 1.378(12) . ?
O3 C16 1.460(13) . ?
O4 C32 1.338(11) . ?
O4 C15 1.431(12) . ?
N2 C3 1.391(12) . ?
N2 C4 1.470(12) . ?
O2 C30 1.351(11) . ?
O2 C18 1.421(12) . ?
N4 C11 1.354(12) . ?
N4 C20 1.378(12) . ?
N4 C14 1.449(11) . ?
O1 C25 1.385(11) . ?
O1 C17 1.419(13) . ?
C2 C3 1.314(14) . ?
C2 N1 1.383(12) . ?
C4 C5 1.497(14) . ?
C5 C6 1.388(15) . ?
C5 C10 1.393(14) . ?
C6 C7 1.385(17) . ?
C7 C8 1.374(19) . ?
C8 C9 1.36(2) . ?
C9 C10 1.408(17) . ?
C11 N3 1.348(11) . ?
C12 N1 1.468(11) . ?
C12 C34 1.502(13) . ?
N3 C21 1.406(11) . ?
N3 C13 1.457(11) . ?
C19 Cl4 1.71(2) . ?
C19 Cl3 1.768(19) . ?
C20 C21 1.355(12) . ?
C20 C28 1.476(12) . ?
C21 C22 1.455(12) . ?
C22 C27 1.389(13) . ?
C22 C23 1.391(12) . ?
C23 C24 1.391(13) . ?
C24 C25 1.370(14) . ?
C25 C26 1.402(14) . ?
C26 C27 1.374(14) . ?
C28 C29 1.388(13) . ?
C28 C33 1.390(13) . ?
C29 C30 1.385(13) . ?
C30 C31 1.395(14) . ?
C31 C32 1.416(14) . ?
C32 C33 1.403(13) . ?
C34 C35 1.383(13) . ?
C34 C39 1.405(13) . ?
C35 C36 1.389(15) . ?
C36 C37 1.364(17) . ?
C37 C38 1.373(15) . ?
C38 C39 1.388(14) . ?

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 C11 90.5(4) . . ?
C1 Pt1 Cl1 87.4(3) . . ?
C11 Pt1 Cl1 176.2(2) . . ?
C1 Pt1 Cl2 176.9(3) . . ?
C11 Pt1 Cl2 92.6(3) . . ?
Cl1 Pt1 Cl2 89.53(8) . . ?
N1 C1 N2 107.0(8) . . ?
N1 C1 Pt1 125.8(6) . . ?
N2 C1 Pt1 127.1(7) . . ?
C31 O3 C16 111.7(8) . . ?
C32 O4 C15 117.4(8) . . ?
C1 N2 C3 108.5(8) . . ?
C1 N2 C4 126.4(8) . . ?
C3 N2 C4 125.0(8) . . ?
C30 O2 C18 116.3(8) . . ?
C11 N4 C20 110.4(7) . . ?
C11 N4 C14 125.9(8) . . ?
C20 N4 C14 123.7(8) . . ?
C25 O1 C17 116.5(8) . . ?
C3 C2 N1 107.4(9) . . ?
C2 C3 N2 107.7(9) . . ?
N2 C4 C5 111.8(8) . . ?
C6 C5 C10 119.3(10) . . ?
C6 C5 C4 123.5(9) . . ?
C10 C5 C4 117.1(10) . . ?
C5 C6 C7 120.7(11) . . ?
C8 C7 C6 120.1(13) . . ?
C9 C8 C7 119.6(12) . . ?
C8 C9 C10 121.9(12) . . ?
C5 C10 C9 118.2(12) . . ?
N3 C11 N4 105.8(8) . . ?
N3 C11 Pt1 129.4(6) . . ?
N4 C11 Pt1 124.7(7) . . ?
N1 C12 C34 113.6(7) . . ?
C11 N3 C21 110.3(7) . . ?
C11 N3 C13 125.0(8) . . ?
C21 N3 C13 124.1(7) . . ?
C1 N1 C2 109.3(8) . . ?
C1 N1 C12 127.7(8) . . ?
C2 N1 C12 123.0(8) . . ?
Cl4 C19 Cl3 106.4(11) . . ?
C21 C20 N4 107.7(8) . . ?
C21 C20 C28 129.0(9) . . ?
N4 C20 C28 123.4(8) . . ?
C20 C21 N3 105.8(8) . . ?
C20 C21 C22 128.4(8) . . ?
N3 C21 C22 125.8(7) . . ?
C27 C22 C23 118.0(9) . . ?
C27 C22 C21 118.9(8) . . ?
C23 C22 C21 122.9(8) . . ?
C22 C23 C24 120.7(9) . . ?
C25 C24 C23 120.1(9) . . ?
C24 C25 O1 125.0(9) . . ?
C24 C25 C26 120.2(9) . . ?
O1 C25 C26 114.7(9) . . ?
C27 C26 C25 118.8(9) . . ?
C26 C27 C22 122.1(9) . . ?
C29 C28 C33 120.1(8) . . ?
C29 C28 C20 120.4(8) . . ?
C33 C28 C20 119.5(8) . . ?
C30 C29 C28 121.0(9) . . ?
O2 C30 C29 126.9(9) . . ?
O2 C30 C31 114.0(8) . . ?
C29 C30 C31 119.1(9) . . ?
O3 C31 C30 121.4(9) . . ?
O3 C31 C32 117.5(9) . . ?
C30 C31 C32 121.0(9) . . ?
O4 C32 C33 125.4(9) . . ?
O4 C32 C31 116.4(9) . . ?
C33 C32 C31 118.2(9) . . ?
C28 C33 C32 120.5(9) . . ?
C35 C34 C39 118.8(9) . . ?
C35 C34 C12 119.7(9) . . ?
C39 C34 C12 121.5(8) . . ?
C36 C35 C34 120.3(10) . . ?
C37 C36 C35 120.8(10) . . ?
C36 C37 C38 119.6(10) . . ?
C37 C38 C39 121.0(10) . . ?
C38 C39 C34 119.5(9) . . ?

_refine_diff_density_max         1.892
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.179

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1481380'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H53 Cl4 N4 O2 P Pt'
_chemical_formula_weight         1145.85

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'
P P 0.1023 0.0942 '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                   11.4460(4)
_cell_length_b                   11.7520(4)
_cell_length_c                   19.7120(8)
_cell_angle_alpha                75.959(3)
_cell_angle_beta                 74.604(3)
_cell_angle_gamma                73.708(3)
_cell_volume                     2412.88(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    22260
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      53.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34049
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         26.257
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9655
_reflns_number_gt                7198
_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    Sir-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9655
_refine_ls_number_parameters     602
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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 0.39055(3) 0.47517(3) 0.28227(2) 0.03572(12) Uani 1 1 d . . . . .
P1 P 0.31667(18) 0.30116(18) 0.31991(11) 0.0371(4) Uani 1 1 d . . . . .
Cl4 Cl 0.7613(3) 0.3271(3) 0.37837(18) 0.0773(8) Uani 1 1 d . . . . .
N2 N 0.3864(6) 0.4661(6) 0.1320(3) 0.0370(14) Uani 1 1 d . . . . .
C1 C 0.4302(8) 0.1659(8) 0.3476(5) 0.0447(19) Uani 1 1 d . . . . .
C2 C 0.5203(8) 0.1783(8) 0.3779(5) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.5245 0.2562 0.3813 0.060 Uiso 1 1 calc R U . . .
N3 N 0.5446(6) 0.6707(6) 0.2247(3) 0.0354(14) Uani 1 1 d . . . . .
C3 C 0.6045(10) 0.0778(10) 0.4033(6) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.6661 0.0865 0.4246 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5990(11) -0.0347(10) 0.3977(6) 0.070(3) Uani 1 1 d . . . . .
H4 H 0.6585 -0.1037 0.4139 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5074(10) -0.0482(9) 0.3684(6) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.5035 -0.1264 0.3653 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4237(9) 0.0495(8) 0.3444(5) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.3600 0.0396 0.3253 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1873(7) 0.3081(7) 0.3974(4) 0.0397(17) Uani 1 1 d . . . . .
N1 N 0.5579(6) 0.3556(6) 0.1598(3) 0.0361(14) Uani 1 1 d . . . . .
C8 C 0.1842(8) 0.2150(8) 0.4562(4) 0.0431(19) Uani 1 1 d . . . . .
H8 H 0.2524 0.1468 0.4574 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0827(8) 0.2208(8) 0.5130(4) 0.0433(19) Uani 1 1 d . . . . .
H9 H 0.0823 0.1574 0.5534 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0179(8) 0.3180(8) 0.5110(5) 0.049(2) Uani 1 1 d . . . . .
H10 H -0.0894 0.3199 0.5490 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0144(8) 0.4120(8) 0.4543(5) 0.048(2) Uani 1 1 d . . . . .
H11 H -0.0823 0.4807 0.4540 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0879(8) 0.4080(8) 0.3969(5) 0.0434(19) Uani 1 1 d . . . . .
H12 H 0.0895 0.4734 0.3576 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2569(8) 0.2668(8) 0.2508(5) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.3382(9) 0.2029(8) 0.2007(5) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.4224 0.1695 0.2047 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2962(11) 0.1873(10) 0.1440(5) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.3514 0.1416 0.1098 0.075 Uiso 1 1 calc R U . . .
N4 N 0.3496(6) 0.7482(6) 0.2433(4) 0.0386(15) Uani 1 1 d . . . . .
C16 C 0.1750(11) 0.2380(11) 0.1378(6) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.1467 0.2290 0.0986 0.082 Uiso 1 1 calc R U . . .
C17 C 0.0962(11) 0.3006(11) 0.1875(6) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.0121 0.3345 0.1832 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1351(9) 0.3165(9) 0.2445(5) 0.057(2) Uani 1 1 d . . . . .
H18 H 0.0787 0.3611 0.2789 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4500(7) 0.4318(7) 0.1839(4) 0.0384(18) Uani 1 1 d . . . . .
C20 C 0.4535(7) 0.4099(7) 0.0750(4) 0.0402(18) Uani 1 1 d . . . . .
H20 H 0.4289 0.4185 0.0313 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5595(7) 0.3411(7) 0.0927(4) 0.0392(17) Uani 1 1 d . . . . .
H21 H 0.6240 0.2914 0.0641 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6648(7) 0.3067(8) 0.1947(5) 0.0441(19) Uani 1 1 d . . . . .
H22A H 0.6337 0.2946 0.2472 0.053 Uiso 1 1 calc R U . . .
H22B H 0.7167 0.3666 0.1817 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7443(7) 0.1901(7) 0.1748(4) 0.0392(17) Uani 1 1 d . . . . .
C24 C 0.7134(8) 0.0823(8) 0.2057(5) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.6382 0.0806 0.2406 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7894(8) -0.0239(8) 0.1871(5) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.7648 -0.0976 0.2083 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8998(8) -0.0246(8) 0.1385(5) 0.052(2) Uani 1 1 d . . . . .
H26 H 0.9525 -0.0984 0.1265 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9336(8) 0.0830(9) 0.1072(5) 0.053(2) Uani 1 1 d . . . . .
H27 H 1.0101 0.0834 0.0733 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8564(8) 0.1912(8) 0.1250(5) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.8800 0.2653 0.1032 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4332(7) 0.6429(7) 0.2480(4) 0.0355(16) Uani 1 1 d . . . . .
C30 C 0.6635(7) 0.5831(8) 0.2251(5) 0.0427(18) Uani 1 1 d . . . . .
H30A H 0.7061 0.5737 0.1754 0.051 Uiso 1 1 calc R U . . .
H30B H 0.6482 0.5038 0.2519 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2132(7) 0.7660(8) 0.2629(5) 0.0421(18) Uani 1 1 d . . . . .
H31A H 0.1915 0.6905 0.2920 0.051 Uiso 1 1 calc R U . . .
H31B H 0.1802 0.7844 0.2188 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2751(7) 0.5596(7) 0.1299(4) 0.0399(17) Uani 1 1 d . . . . .
H32A H 0.2299 0.5677 0.1794 0.048 Uiso 1 1 calc R U . . .
H32B H 0.2206 0.5366 0.1067 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4081(8) 0.8411(8) 0.2160(5) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.3693 0.9245 0.2072 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5314(8) 0.7918(8) 0.2040(5) 0.0449(19) Uani 1 1 d . . . . .
H34 H 0.5964 0.8335 0.1848 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6445(12) 0.3932(11) 0.4456(6) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.6803 0.4398 0.4672 0.087 Uiso 1 1 calc R U . . .
H35B H 0.5768 0.4499 0.4237 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3015(7) 0.6796(7) 0.0897(4) 0.0378(17) Uani 1 1 d . . . . .
C37 C 0.2064(8) 0.7683(8) 0.0631(5) 0.0459(19) Uani 1 1 d . . . . .
H37 H 0.1273 0.7516 0.0691 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2269(9) 0.8810(8) 0.0279(5) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.1615 0.9416 0.0106 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3429(9) 0.9050(8) 0.0180(5) 0.053(2) Uani 1 1 d . . . . .
H39 H 0.3567 0.9824 -0.0052 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4381(8) 0.8158(8) 0.0422(5) 0.048(2) Uani 1 1 d . . . . .
H40 H 0.5183 0.8312 0.0343 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4176(8) 0.7054(7) 0.0774(4) 0.0398(18) Uani 1 1 d . . . . .
H41 H 0.4840 0.6450 0.0937 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1534(7) 0.8660(7) 0.3041(4) 0.0388(17) Uani 1 1 d . . . . .
C43 C 0.0563(8) 0.9573(8) 0.2836(5) 0.052(2) Uani 1 1 d . . . . .
H43 H 0.0279 0.9576 0.2425 0.062 Uiso 1 1 calc R U . . .
C44 C 0.0006(9) 1.0483(8) 0.3230(6) 0.058(2) Uani 1 1 d . . . . .
H44 H -0.0655 1.1110 0.3080 0.070 Uiso 1 1 calc R U . . .
C45 C 0.0378(9) 1.0506(8) 0.3831(6) 0.056(2) Uani 1 1 d . . . . .
H45 H -0.0017 1.1136 0.4097 0.067 Uiso 1 1 calc R U . . .
C46 C 0.1349(8) 0.9587(8) 0.4040(5) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.1624 0.9590 0.4454 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1925(7) 0.8663(8) 0.3652(5) 0.0433(19) Uani 1 1 d . . . . .
H47 H 0.2584 0.8035 0.3803 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7482(7) 0.6220(7) 0.2596(4) 0.0382(17) Uani 1 1 d . . . . .
C49 C 0.8647(7) 0.6314(7) 0.2224(5) 0.0447(19) Uani 1 1 d . . . . .
H49 H 0.8935 0.6164 0.1748 0.054 Uiso 1 1 calc R U . . .
C50 C 0.9407(8) 0.6633(8) 0.2557(6) 0.052(2) Uani 1 1 d . . . . .
H50 H 1.0226 0.6692 0.2307 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8998(9) 0.6863(9) 0.3235(6) 0.055(2) Uani 1 1 d . . . . .
H51 H 0.9522 0.7100 0.3449 0.066 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5825(3) 0.2852(3) 0.51270(16) 0.0800(8) Uani 1 1 d . . . . .
C52 C 0.7824(9) 0.6752(8) 0.3611(5) 0.052(2) Uani 1 1 d . . . . .
H52 H 0.7542 0.6892 0.4089 0.062 Uiso 1 1 calc R U . . .
C53 C 0.7071(8) 0.6438(8) 0.3289(5) 0.046(2) Uani 1 1 d . . . . .
H53 H 0.6256 0.6368 0.3544 0.056 Uiso 1 1 calc R U . . .
Cl2 Cl 0.76334(19) 0.5313(2) 0.04305(12) 0.0511(5) Uani 1 1 d . . . . .
O1 O 0.9978(7) 0.6271(8) 0.0436(5) 0.080(2) Uani 1 1 d D . . . .
Cl1 Cl 0.33337(19) 0.5175(2) 0.39871(11) 0.0452(5) Uani 1 1 d . . . . .
O2 O 0.2428(9) 1.2011(8) -0.0546(5) 0.081(2) Uani 1 1 d D . . . .
H1O H 0.949(8) 0.568(7) 0.045(5) 0.06(3) Uiso 1 1 d D . . . .
H2O H 1.068(9) 0.568(9) 0.019(7) 0.11(5) Uiso 1 1 d D . . . .
H3O H 0.156(5) 1.193(11) -0.031(6) 0.09(4) Uiso 1 1 d D . . . .
H4O H 0.271(12) 1.277(7) -0.060(7) 0.10(5) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C19 2.017(8) . ?
Pt1 C29 2.073(8) . ?
Pt1 P1 2.313(2) . ?
Pt1 Cl1 2.349(2) . ?
P1 C1 1.820(9) . ?
P1 C7 1.823(8) . ?
P1 C13 1.846(9) . ?
Cl4 C35 1.768(13) . ?
N2 C19 1.329(10) . ?
N2 C20 1.381(11) . ?
N2 C32 1.433(10) . ?
C1 C2 1.375(12) . ?
C1 C6 1.408(13) . ?
C2 C3 1.381(13) . ?
N3 C29 1.338(9) . ?
N3 C34 1.358(11) . ?
N3 C30 1.459(10) . ?
C3 C4 1.373(16) . ?
C4 C5 1.384(16) . ?
C5 C6 1.349(13) . ?
C7 C12 1.387(12) . ?
C7 C8 1.388(11) . ?
N1 C19 1.352(10) . ?
N1 C21 1.369(10) . ?
N1 C22 1.469(10) . ?
C8 C9 1.382(12) . ?
C9 C10 1.377(12) . ?
C10 C11 1.370(13) . ?
C11 C12 1.395(12) . ?
C13 C14 1.372(13) . ?
C13 C18 1.378(13) . ?
C14 C15 1.396(13) . ?
C15 C16 1.373(16) . ?
N4 C29 1.336(10) . ?
N4 C33 1.364(10) . ?
N4 C31 1.473(10) . ?
C16 C17 1.351(17) . ?
C17 C18 1.382(14) . ?
C20 C21 1.336(11) . ?
C22 C23 1.493(12) . ?
C23 C24 1.365(12) . ?
C23 C28 1.396(12) . ?
C24 C25 1.375(13) . ?
C25 C26 1.367(13) . ?
C26 C27 1.379(14) . ?
C27 C28 1.393(13) . ?
C30 C48 1.537(11) . ?
C31 C42 1.492(12) . ?
C32 C36 1.508(11) . ?
C33 C34 1.346(12) . ?
C35 Cl3 1.747(12) . ?
C36 C41 1.392(11) . ?
C36 C37 1.395(11) . ?
C37 C38 1.391(13) . ?
C38 C39 1.388(13) . ?
C39 C40 1.381(13) . ?
C40 C41 1.366(12) . ?
C42 C43 1.381(12) . ?
C42 C47 1.394(12) . ?
C43 C44 1.382(14) . ?
C44 C45 1.370(14) . ?
C45 C46 1.387(14) . ?
C46 C47 1.391(13) . ?
C48 C49 1.361(11) . ?
C48 C53 1.383(12) . ?
C49 C50 1.391(12) . ?
C50 C51 1.359(14) . ?
C51 C52 1.376(14) . ?
C52 C53 1.366(13) . ?

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
C19 Pt1 C29 93.7(3) . . ?
C19 Pt1 P1 87.6(2) . . ?
C29 Pt1 P1 172.6(2) . . ?
C19 Pt1 Cl1 176.3(2) . . ?
C29 Pt1 Cl1 87.1(2) . . ?
P1 Pt1 Cl1 92.08(7) . . ?
C1 P1 C7 103.9(4) . . ?
C1 P1 C13 106.1(4) . . ?
C7 P1 C13 104.9(4) . . ?
C1 P1 Pt1 114.8(3) . . ?
C7 P1 Pt1 113.3(3) . . ?
C13 P1 Pt1 112.8(3) . . ?
C19 N2 C20 109.4(7) . . ?
C19 N2 C32 126.1(7) . . ?
C20 N2 C32 123.9(7) . . ?
C2 C1 C6 119.1(8) . . ?
C2 C1 P1 117.9(7) . . ?
C6 C1 P1 122.8(7) . . ?
C1 C2 C3 120.2(9) . . ?
C29 N3 C34 110.8(7) . . ?
C29 N3 C30 124.4(6) . . ?
C34 N3 C30 124.8(6) . . ?
C4 C3 C2 119.8(10) . . ?
C3 C4 C5 120.3(10) . . ?
C6 C5 C4 120.1(10) . . ?
C5 C6 C1 120.4(9) . . ?
C12 C7 C8 119.1(8) . . ?
C12 C7 P1 119.1(6) . . ?
C8 C7 P1 121.8(6) . . ?
C19 N1 C21 109.2(6) . . ?
C19 N1 C22 126.5(7) . . ?
C21 N1 C22 123.9(6) . . ?
C9 C8 C7 120.6(8) . . ?
C10 C9 C8 120.2(8) . . ?
C11 C10 C9 119.8(8) . . ?
C10 C11 C12 120.6(8) . . ?
C7 C12 C11 119.7(8) . . ?
C14 C13 C18 120.2(9) . . ?
C14 C13 P1 119.2(7) . . ?
C18 C13 P1 120.2(7) . . ?
C13 C14 C15 119.5(10) . . ?
C16 C15 C14 120.0(10) . . ?
C29 N4 C33 110.4(7) . . ?
C29 N4 C31 126.5(7) . . ?
C33 N4 C31 123.1(7) . . ?
C17 C16 C15 119.7(10) . . ?
C16 C17 C18 121.4(11) . . ?
C13 C18 C17 119.2(11) . . ?
N2 C19 N1 106.9(7) . . ?
N2 C19 Pt1 126.4(6) . . ?
N1 C19 Pt1 126.6(6) . . ?
C21 C20 N2 107.2(7) . . ?
C20 C21 N1 107.3(7) . . ?
N1 C22 C23 113.7(7) . . ?
C24 C23 C28 118.9(8) . . ?
C24 C23 C22 122.3(8) . . ?
C28 C23 C22 118.7(8) . . ?
C23 C24 C25 121.1(8) . . ?
C26 C25 C24 120.8(9) . . ?
C25 C26 C27 119.2(8) . . ?
C26 C27 C28 120.4(8) . . ?
C27 C28 C23 119.6(8) . . ?
N4 C29 N3 105.5(6) . . ?
N4 C29 Pt1 125.0(5) . . ?
N3 C29 Pt1 129.5(6) . . ?
N3 C30 C48 111.7(7) . . ?
N4 C31 C42 111.8(6) . . ?
N2 C32 C36 112.5(6) . . ?
C34 C33 N4 106.9(8) . . ?
C33 C34 N3 106.5(7) . . ?
Cl3 C35 Cl4 112.1(7) . . ?
C41 C36 C37 118.3(8) . . ?
C41 C36 C32 122.7(7) . . ?
C37 C36 C32 119.0(7) . . ?
C38 C37 C36 120.3(8) . . ?
C39 C38 C37 120.0(8) . . ?
C40 C39 C38 119.7(8) . . ?
C41 C40 C39 120.3(8) . . ?
C40 C41 C36 121.4(8) . . ?
C43 C42 C47 119.1(8) . . ?
C43 C42 C31 120.7(8) . . ?
C47 C42 C31 120.2(7) . . ?
C42 C43 C44 120.1(9) . . ?
C45 C44 C43 121.9(9) . . ?
C44 C45 C46 118.3(9) . . ?
C45 C46 C47 120.9(9) . . ?
C46 C47 C42 119.8(8) . . ?
C49 C48 C53 120.4(8) . . ?
C49 C48 C30 119.7(8) . . ?
C53 C48 C30 119.9(7) . . ?
C48 C49 C50 118.4(9) . . ?
C51 C50 C49 121.2(8) . . ?
C50 C51 C52 120.1(8) . . ?
C53 C52 C51 119.2(9) . . ?
C52 C53 C48 120.6(8) . . ?

_refine_diff_density_max         3.432
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.182

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1481381'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 Cl2 N4 Pt'
_chemical_formula_weight         762.62

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/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                   7.5380(3)
_cell_length_b                   33.6480(12)
_cell_length_c                   12.1810(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.951(3)
_cell_angle_gamma                90
_cell_volume                     3072.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    34466
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      54.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.4537
_exptl_absorpt_correction_T_max  0.7397
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12924
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         26.799
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6540
_reflns_number_gt                4308
_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       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    Sir-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0267P)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         6540
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_restrained_S_all      0.766
_refine_ls_shift/su_max          0.000
_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 0.44020(2) 0.08702(2) 0.81783(2) 0.02037(5) Uani 1 1 d . . . . .
Cl1 Cl 0.20966(15) 0.04039(4) 0.77315(10) 0.0288(3) Uani 1 1 d . . . . .
Cl2 Cl 0.24822(16) 0.13930(4) 0.75629(11) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.6029(6) 0.04235(16) 0.8581(4) 0.0232(11) Uani 1 1 d . . . . .
N1 N 0.6705(5) 0.01668(12) 0.7854(3) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.7741(6) -0.01184(15) 0.8411(4) 0.0267(11) Uani 1 1 d . . . . .
H2 H 0.8361 -0.0327 0.8090 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7717(6) -0.00482(15) 0.9489(4) 0.0250(11) Uani 1 1 d . . . . .
H3 H 0.8307 -0.0198 1.0079 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6568(6) 0.04838(15) 1.0628(4) 0.0247(10) Uani 1 1 d . . . . .
H4A H 0.6420 0.0283 1.1206 0.030 Uiso 1 1 calc R U . . .
H4B H 0.5507 0.0659 1.0570 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8211(6) 0.07282(14) 1.0964(4) 0.0238(10) Uani 1 1 d . . . . .
C6 C 0.8613(6) 0.08346(17) 1.2058(4) 0.0305(11) Uani 1 1 d . . . . .
H6 H 0.7883 0.0743 1.2596 0.037 Uiso 1 1 calc R U . . .
N3 N 0.7493(5) 0.14112(13) 0.7956(3) 0.0245(9) Uani 1 1 d . . . . .
C7 C 1.0080(7) 0.10756(18) 1.2379(4) 0.0354(13) Uani 1 1 d . . . . .
H7 H 1.0336 0.1149 1.3132 0.042 Uiso 1 1 calc R U . . .
C8 C 1.1155(7) 0.12073(17) 1.1615(5) 0.0374(13) Uani 1 1 d . . . . .
H8 H 1.2153 0.1372 1.1835 0.045 Uiso 1 1 calc R U . . .
N2 N 0.6670(5) 0.02841(12) 0.9580(3) 0.0206(9) Uani 1 1 d . . . . .
C9 C 1.0781(7) 0.10999(17) 1.0525(4) 0.0343(12) Uani 1 1 d . . . . .
H9 H 1.1516 0.1193 0.9991 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9345(5) 0.08581(17) 1.0206(4) 0.0263(9) Uani 1 1 d . . . . .
H10 H 0.9125 0.0779 0.9456 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6208(6) 0.12830(16) 0.8560(4) 0.0249(11) Uani 1 1 d . . . . .
C12 C 0.8426(6) 0.17258(16) 0.8460(4) 0.0306(12) Uani 1 1 d . . . . .
H12 H 0.9389 0.1865 0.8191 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7708(6) 0.17978(16) 0.9409(5) 0.0299(12) Uani 1 1 d . . . . .
H13 H 0.8069 0.1996 0.9940 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5310(6) 0.14904(16) 1.0410(4) 0.0288(11) Uani 1 1 d . . . . .
H14A H 0.6121 0.1407 1.1061 0.035 Uiso 1 1 calc R U . . .
H14B H 0.4405 0.1279 1.0258 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4387(6) 0.18662(16) 1.0686(4) 0.0290(11) Uani 1 1 d . . . . .
C16 C 0.3093(7) 0.20372(16) 0.9947(5) 0.0340(13) Uani 1 1 d . . . . .
H16 H 0.2847 0.1927 0.9230 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2159(7) 0.23655(18) 1.0238(6) 0.0440(15) Uani 1 1 d . . . . .
H17 H 0.1269 0.2479 0.9722 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2502(8) 0.25319(19) 1.1275(6) 0.0494(16) Uani 1 1 d . . . . .
H18 H 0.1851 0.2758 1.1471 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3790(8) 0.2369(2) 1.2021(5) 0.0507(16) Uani 1 1 d . . . . .
H19 H 0.4048 0.2483 1.2732 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4716(8) 0.20324(18) 1.1721(5) 0.0387(13) Uani 1 1 d . . . . .
H20 H 0.5591 0.1916 1.2241 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6461(7) 0.02010(16) 0.6652(4) 0.0289(11) Uani 1 1 d . . . . .
H21A H 0.7465 0.0353 0.6399 0.035 Uiso 1 1 calc R U . . .
H21B H 0.5346 0.0348 0.6427 0.035 Uiso 1 1 calc R U . . .
N4 N 0.6342(5) 0.15259(13) 0.9459(3) 0.0248(9) Uani 1 1 d . . . . .
C22 C 0.7832(6) 0.12469(15) 0.6890(4) 0.0270(11) Uani 1 1 d . . . . .
H22A H 0.6915 0.1044 0.6666 0.032 Uiso 1 1 calc R U . . .
H22B H 0.9009 0.1114 0.6966 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7808(6) 0.15595(16) 0.6001(4) 0.0279(11) Uani 1 1 d . . . . .
C24 C 0.9121(7) 0.15622(16) 0.5282(4) 0.0303(11) Uani 1 1 d . . . . .
H24 H 1.0064 0.1374 0.5372 0.036 Uiso 1 1 calc R U . . .
C25 C 0.9067(7) 0.18341(18) 0.4445(5) 0.0385(13) Uani 1 1 d . . . . .
H25 H 0.9971 0.1833 0.3956 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7715(7) 0.21096(17) 0.4304(5) 0.0386(13) Uani 1 1 d . . . . .
H26 H 0.7674 0.2297 0.3720 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6418(8) 0.21087(18) 0.5026(5) 0.0441(15) Uani 1 1 d . . . . .
H27 H 0.5487 0.2300 0.4943 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6459(7) 0.18369(17) 0.5854(5) 0.0355(13) Uani 1 1 d . . . . .
H28 H 0.5547 0.1838 0.6337 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6371(7) -0.01985(16) 0.6116(4) 0.0274(11) Uani 1 1 d . . . . .
C30 C 0.7654(7) -0.03232(17) 0.5453(4) 0.0341(12) Uani 1 1 d . . . . .
H30 H 0.8617 -0.0152 0.5334 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7545(7) -0.06924(18) 0.4966(4) 0.0375(13) Uani 1 1 d . . . . .
H31 H 0.8428 -0.0770 0.4506 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6203(7) -0.09486(17) 0.5128(4) 0.0393(14) Uani 1 1 d . . . . .
H32 H 0.6154 -0.1205 0.4801 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4902(8) -0.0826(2) 0.5786(5) 0.0458(15) Uani 1 1 d . . . . .
H33 H 0.3950 -0.1000 0.5908 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4984(7) -0.04571(18) 0.6258(5) 0.0398(14) Uani 1 1 d . . . . .
H34 H 0.4070 -0.0376 0.6692 0.048 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 C11 1.967(5) . ?
Pt1 C1 1.970(5) . ?
Pt1 Cl2 2.3507(13) . ?
Pt1 Cl1 2.3626(12) . ?
C1 N2 1.345(6) . ?
C1 N1 1.372(6) . ?
N1 C2 1.371(6) . ?
N1 C21 1.462(6) . ?
C2 C3 1.336(7) . ?
C3 N2 1.380(6) . ?
C4 N2 1.452(6) . ?
C4 C5 1.507(6) . ?
C5 C6 1.383(6) . ?
C5 C10 1.392(6) . ?
C6 C7 1.395(7) . ?
N3 C11 1.347(6) . ?
N3 C12 1.380(6) . ?
N3 C22 1.457(6) . ?
C7 C8 1.370(8) . ?
C8 C9 1.376(8) . ?
C9 C10 1.378(7) . ?
C11 N4 1.362(6) . ?
C12 C13 1.348(7) . ?
C13 N4 1.383(6) . ?
C14 N4 1.466(6) . ?
C14 C15 1.498(7) . ?
C15 C20 1.378(8) . ?
C15 C16 1.382(8) . ?
C16 C17 1.376(8) . ?
C17 C18 1.381(9) . ?
C18 C19 1.373(9) . ?
C19 C20 1.399(8) . ?
C21 C29 1.492(7) . ?
C22 C23 1.509(7) . ?
C23 C28 1.378(7) . ?
C23 C24 1.389(7) . ?
C24 C25 1.367(8) . ?
C25 C26 1.375(8) . ?
C26 C27 1.381(8) . ?
C27 C28 1.360(8) . ?
C29 C34 1.384(7) . ?
C29 C30 1.388(7) . ?
C30 C31 1.375(8) . ?
C31 C32 1.359(8) . ?
C32 C33 1.392(8) . ?
C33 C34 1.367(9) . ?

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
C11 Pt1 C1 94.71(18) . . ?
C11 Pt1 Cl2 86.28(14) . . ?
C1 Pt1 Cl2 175.86(14) . . ?
C11 Pt1 Cl1 176.50(14) . . ?
C1 Pt1 Cl1 88.55(14) . . ?
Cl2 Pt1 Cl1 90.56(4) . . ?
N2 C1 N1 104.0(4) . . ?
N2 C1 Pt1 130.3(4) . . ?
N1 C1 Pt1 125.6(4) . . ?
C2 N1 C1 110.6(4) . . ?
C2 N1 C21 123.8(4) . . ?
C1 N1 C21 125.5(4) . . ?
C3 C2 N1 107.3(4) . . ?
C2 C3 N2 106.8(4) . . ?
N2 C4 C5 112.0(4) . . ?
C6 C5 C10 118.0(4) . . ?
C6 C5 C4 119.6(4) . . ?
C10 C5 C4 122.3(4) . . ?
C5 C6 C7 120.6(4) . . ?
C11 N3 C12 111.4(4) . . ?
C11 N3 C22 124.6(4) . . ?
C12 N3 C22 124.0(4) . . ?
C8 C7 C6 120.4(5) . . ?
C7 C8 C9 119.6(5) . . ?
C1 N2 C3 111.4(4) . . ?
C1 N2 C4 125.9(4) . . ?
C3 N2 C4 121.9(4) . . ?
C8 C9 C10 120.3(5) . . ?
C9 C10 C5 121.1(4) . . ?
N3 C11 N4 104.5(4) . . ?
N3 C11 Pt1 128.0(4) . . ?
N4 C11 Pt1 127.3(4) . . ?
C13 C12 N3 106.7(4) . . ?
C12 C13 N4 106.6(5) . . ?
N4 C14 C15 113.9(4) . . ?
C20 C15 C16 118.4(5) . . ?
C20 C15 C14 120.2(5) . . ?
C16 C15 C14 121.2(5) . . ?
C17 C16 C15 120.8(5) . . ?
C16 C17 C18 120.6(6) . . ?
C19 C18 C17 119.7(6) . . ?
C18 C19 C20 119.2(6) . . ?
C15 C20 C19 121.3(6) . . ?
N1 C21 C29 111.2(4) . . ?
C11 N4 C13 110.8(4) . . ?
C11 N4 C14 125.8(4) . . ?
C13 N4 C14 123.2(4) . . ?
N3 C22 C23 112.6(4) . . ?
C28 C23 C24 118.6(5) . . ?
C28 C23 C22 121.3(4) . . ?
C24 C23 C22 120.1(5) . . ?
C25 C24 C23 120.4(5) . . ?
C24 C25 C26 120.6(5) . . ?
C25 C26 C27 119.0(5) . . ?
C28 C27 C26 120.7(5) . . ?
C27 C28 C23 120.8(5) . . ?
C34 C29 C30 117.6(5) . . ?
C34 C29 C21 120.8(5) . . ?
C30 C29 C21 121.6(5) . . ?
C31 C30 C29 120.7(5) . . ?
C32 C31 C30 121.5(5) . . ?
C31 C32 C33 118.4(5) . . ?
C34 C33 C32 120.5(5) . . ?
C33 C34 C29 121.4(5) . . ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.138

_shelxl_version_number           2014-3

