# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1857511'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H37 Cl2 N2 P1 Pt1'
_chemical_formula_sum            'C66 H74 Cl4 N4 P2 Pt2'
_chemical_formula_weight         1517.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.1067(18)
_cell_length_b                   12.792(3)
_cell_length_c                   13.803(3)
_cell_angle_alpha                88.02(3)
_cell_angle_beta                 87.59(3)
_cell_angle_gamma                71.06(3)
_cell_volume                     1519.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    31963
_cell_measurement_theta_min      1.475
_cell_measurement_theta_max      30.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    4.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5526
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_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            21191
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5907
_reflns_number_gt                5605
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0275P)²+0.1532P] 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         5907
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0395
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C7 C 0.4755(3) 0.10636(18) 0.36325(16) 0.0151(4) Uani 1 1 d . . . . .
Pt1 Pt 0.05981(2) 0.12035(2) 0.23408(2) 0.01055(3) Uani 1 1 d . . . . .
Cl1 Cl 0.06416(6) -0.04144(4) 0.32314(4) 0.01619(11) Uani 1 1 d . . . . .
P1 P 0.03750(6) 0.27944(4) 0.15424(4) 0.01199(11) Uani 1 1 d . . . . .
Cl2 Cl -0.15717(6) 0.11268(5) 0.15219(4) 0.01764(11) Uani 1 1 d . . . . .
C1 C 0.2372(2) 0.12180(17) 0.31151(15) 0.0117(4) Uani 1 1 d . . . . .
N1 N 0.2247(2) 0.14919(15) 0.40675(13) 0.0131(4) Uani 1 1 d . . . . .
C16 C 0.2126(3) 0.31880(17) 0.14049(16) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.3896(2) 0.09461(15) 0.28517(13) 0.0129(4) Uani 1 1 d . . . . .
C14 C -0.1293(3) 0.3288(2) 0.55159(19) 0.0264(6) Uani 1 1 d . . . . .
H14A H -0.209507 0.318774 0.510042 0.032 Uiso 1 1 calc R U . . .
H14B H -0.116919 0.276221 0.607357 0.032 Uiso 1 1 calc R U . . .
C28 C -0.1001(3) 0.39698(18) 0.21552(16) 0.0150(4) Uani 1 1 d . . . . .
C17 C 0.2816(3) 0.33728(18) 0.22391(17) 0.0163(4) Uani 1 1 d . . . . .
H17 H 0.231224 0.336914 0.285529 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3695(3) 0.14031(18) 0.44090(16) 0.0143(4) Uani 1 1 d . . . . .
C12 C 0.0811(3) 0.18014(18) 0.46678(16) 0.0151(4) Uani 1 1 d . . . . .
H12A H 0.098792 0.134086 0.527014 0.018 Uiso 1 1 calc R U . . .
H12B H -0.000979 0.163833 0.431324 0.018 Uiso 1 1 calc R U . . .
C3 C 0.4165(3) 0.15768(19) 0.53200(17) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.344584 0.179751 0.585230 0.022 Uiso 1 1 calc R U . . .
C29 C -0.2104(3) 0.3806(2) 0.28189(17) 0.0184(5) Uani 1 1 d . . . . .
H29 H -0.214366 0.308159 0.295068 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2857(3) 0.32356(18) 0.05019(17) 0.0176(5) Uani 1 1 d . . . . .
H21 H 0.238942 0.312605 -0.007187 0.021 Uiso 1 1 calc R U . . .
C22 C -0.0278(3) 0.28337(18) 0.03106(15) 0.0137(4) Uani 1 1 d . . . . .
C9 C 0.5485(3) -0.05805(19) 0.17833(17) 0.0204(5) Uani 1 1 d . . . . .
H9A H 0.621137 -0.068069 0.121383 0.024 Uiso 1 1 calc R U . . .
H9B H 0.611462 -0.083862 0.236500 0.024 Uiso 1 1 calc R U . . .
C23 C -0.1425(3) 0.37378(19) -0.00758(17) 0.0173(4) Uani 1 1 d . . . . .
H23 H -0.189794 0.437084 0.030577 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0418(3) 0.19130(19) -0.02632(17) 0.0180(5) Uani 1 1 d . . . . .
H27 H 0.120090 0.129261 -0.000267 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6793(3) 0.10717(19) 0.46250(18) 0.0196(5) Uani 1 1 d . . . . .
H5 H 0.786226 0.095954 0.471644 0.024 Uiso 1 1 calc R U . . .
C26 C -0.0027(3) 0.1898(2) -0.12107(17) 0.0213(5) Uani 1 1 d . . . . .
H26 H 0.045698 0.127472 -0.160125 0.026 Uiso 1 1 calc R U . . .
C24 C -0.1881(3) 0.3714(2) -0.10233(18) 0.0224(5) Uani 1 1 d . . . . .
H24 H -0.267322 0.432760 -0.128487 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6333(3) 0.08938(18) 0.37192(17) 0.0168(4) Uani 1 1 d . . . . .
H6 H 0.705219 0.066875 0.318758 0.020 Uiso 1 1 calc R U . . .
C19 C 0.4965(3) 0.3587(2) 0.1274(2) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.594482 0.370199 0.123193 0.028 Uiso 1 1 calc R U . . .
C32 C -0.2018(3) 0.5933(2) 0.2439(2) 0.0290(6) Uani 1 1 d . . . . .
H32 H -0.198563 0.665902 0.230915 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4265(3) 0.34430(19) 0.04404(18) 0.0216(5) Uani 1 1 d . . . . .
H20 H 0.474859 0.348634 -0.017608 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5739(3) 0.1411(2) 0.54117(17) 0.0206(5) Uani 1 1 d . . . . .
H4 H 0.610701 0.153060 0.601846 0.025 Uiso 1 1 calc R U . . .
C30 C -0.3152(3) 0.4707(2) 0.32909(19) 0.0237(5) Uani 1 1 d . . . . .
H30 H -0.389527 0.459271 0.374936 0.028 Uiso 1 1 calc R U . . .
C15 C -0.1847(4) 0.4460(2) 0.5890(2) 0.0376(7) Uani 1 1 d . . . . .
H15A H -0.104536 0.457294 0.628529 0.056 Uiso 1 1 calc R U . . .
H15B H -0.280405 0.457602 0.628488 0.056 Uiso 1 1 calc R U . . .
H15C H -0.205062 0.498670 0.533946 0.056 Uiso 1 1 calc R U . . .
C33 C -0.0963(3) 0.50437(19) 0.19669(18) 0.0211(5) Uani 1 1 d . . . . .
H33 H -0.021407 0.516446 0.151590 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4469(3) -0.1307(2) 0.16715(18) 0.0217(5) Uani 1 1 d . . . . .
H10A H 0.513596 -0.209118 0.166869 0.026 Uiso 1 1 calc R U . . .
H10B H 0.373684 -0.120844 0.223775 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4231(3) 0.35612(19) 0.21720(18) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.470113 0.367373 0.274336 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4596(3) 0.06511(19) 0.18781(16) 0.0154(4) Uani 1 1 d . . . . .
H8A H 0.531464 0.107518 0.172041 0.019 Uiso 1 1 calc R U . . .
H8B H 0.376536 0.086993 0.139895 0.019 Uiso 1 1 calc R U . . .
C31 C -0.3113(3) 0.5769(2) 0.3094(2) 0.0292(6) Uani 1 1 d . . . . .
H31 H -0.383770 0.638070 0.340989 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3549(3) -0.1044(2) 0.07477(19) 0.0263(5) Uani 1 1 d . . . . .
H11A H 0.273047 -0.032638 0.080585 0.039 Uiso 1 1 calc R U . . .
H11B H 0.307760 -0.161919 0.064928 0.039 Uiso 1 1 calc R U . . .
H11C H 0.424538 -0.101736 0.019350 0.039 Uiso 1 1 calc R U . . .
C25 C -0.1184(3) 0.2801(2) -0.15825(18) 0.0237(5) Uani 1 1 d . . . . .
H25 H -0.150031 0.279129 -0.222838 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0239(3) 0.30152(19) 0.49369(17) 0.0178(5) Uani 1 1 d . . . . .
H13A H 0.102472 0.317673 0.532651 0.021 Uiso 1 1 calc R U . . .
H13B H 0.009640 0.348360 0.433957 0.021 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
C7 C6 1.391(3) . ?
C7 C2 1.394(3) . ?
C7 N2 1.398(3) . ?
Pt1 C1 1.980(2) . ?
Pt1 P1 2.2345(8) . ?
Pt1 Cl2 2.3480(8) . ?
Pt1 Cl1 2.3603(8) . ?
P1 C22 1.819(2) . ?
P1 C16 1.823(2) . ?
P1 C28 1.823(2) . ?
C1 N2 1.353(3) . ?
C1 N1 1.363(3) . ?
N1 C2 1.388(3) . ?
N1 C12 1.466(3) . ?
C16 C21 1.397(3) . ?
C16 C17 1.397(3) . ?
N2 C8 1.470(3) . ?
C14 C15 1.519(4) . ?
C14 C13 1.522(3) . ?
C28 C29 1.392(3) . ?
C28 C33 1.401(3) . ?
C17 C18 1.384(3) . ?
C2 C3 1.393(3) . ?
C12 C13 1.523(3) . ?
C3 C4 1.390(4) . ?
C29 C30 1.396(3) . ?
C21 C20 1.390(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.398(3) . ?
C9 C10 1.524(4) . ?
C9 C8 1.527(3) . ?
C23 C24 1.393(3) . ?
C27 C26 1.388(3) . ?
C5 C6 1.384(3) . ?
C5 C4 1.401(4) . ?
C26 C25 1.387(4) . ?
C24 C25 1.379(4) . ?
C19 C20 1.385(4) . ?
C19 C18 1.387(4) . ?
C32 C31 1.380(4) . ?
C32 C33 1.389(3) . ?
C30 C31 1.387(4) . ?
C10 C11 1.523(4) . ?

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
C6 C7 C2 122.1(2) . . ?
C6 C7 N2 131.8(2) . . ?
C2 C7 N2 106.12(19) . . ?
C1 Pt1 P1 95.34(7) . . ?
C1 Pt1 Cl2 175.80(6) . . ?
P1 Pt1 Cl2 88.09(4) . . ?
C1 Pt1 Cl1 86.76(7) . . ?
P1 Pt1 Cl1 175.686(19) . . ?
Cl2 Pt1 Cl1 89.65(3) . . ?
C22 P1 C16 104.16(10) . . ?
C22 P1 C28 106.58(11) . . ?
C16 P1 C28 103.19(10) . . ?
C22 P1 Pt1 113.52(8) . . ?
C16 P1 Pt1 116.62(8) . . ?
C28 P1 Pt1 111.73(8) . . ?
N2 C1 N1 106.70(19) . . ?
N2 C1 Pt1 129.32(16) . . ?
N1 C1 Pt1 123.96(16) . . ?
C1 N1 C2 110.24(18) . . ?
C1 N1 C12 125.71(19) . . ?
C2 N1 C12 124.02(19) . . ?
C21 C16 C17 119.1(2) . . ?
C21 C16 P1 122.21(18) . . ?
C17 C16 P1 118.58(17) . . ?
C1 N2 C7 110.32(18) . . ?
C1 N2 C8 126.93(19) . . ?
C7 N2 C8 122.59(18) . . ?
C15 C14 C13 113.0(2) . . ?
C29 C28 C33 119.3(2) . . ?
C29 C28 P1 120.07(17) . . ?
C33 C28 P1 120.65(18) . . ?
C18 C17 C16 120.3(2) . . ?
N1 C2 C3 131.8(2) . . ?
N1 C2 C7 106.62(19) . . ?
C3 C2 C7 121.6(2) . . ?
N1 C12 C13 113.45(19) . . ?
C4 C3 C2 116.7(2) . . ?
C28 C29 C30 119.9(2) . . ?
C20 C21 C16 120.2(2) . . ?
C23 C22 C27 119.4(2) . . ?
C23 C22 P1 122.68(17) . . ?
C27 C22 P1 117.93(17) . . ?
C10 C9 C8 114.8(2) . . ?
C22 C23 C24 119.9(2) . . ?
C26 C27 C22 120.5(2) . . ?
C6 C5 C4 122.3(2) . . ?
C25 C26 C27 119.4(2) . . ?
C25 C24 C23 120.2(2) . . ?
C5 C6 C7 116.1(2) . . ?
C20 C19 C18 119.8(2) . . ?
C31 C32 C33 120.5(2) . . ?
C19 C20 C21 120.2(2) . . ?
C3 C4 C5 121.2(2) . . ?
C31 C30 C29 120.4(2) . . ?
C32 C33 C28 120.1(2) . . ?
C11 C10 C9 113.0(2) . . ?
C17 C18 C19 120.3(2) . . ?
N2 C8 C9 113.27(18) . . ?
C32 C31 C30 119.8(2) . . ?
C24 C25 C26 120.6(2) . . ?
C14 C13 C12 110.5(2) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.084

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1857512'

_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_publcif_datablock.id            {e1e3c192-4d3f-4d40-ba70-0a5b636206d7}

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H20 Cl2 N2 O Pt S'
_chemical_formula_sum            'C13 H20 Cl2 N2 O Pt S'
_chemical_formula_weight         518.36

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.675(5)
_cell_length_b                   9.264(5)
_cell_length_c                   10.601(5)
_cell_angle_alpha                91.874(5)
_cell_angle_beta                 103.182(5)
_cell_angle_gamma                94.722(5)
_cell_volume                     825.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      1.975
_cell_measurement_theta_max      28.54

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    8.945
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_process_details   'STOE XRED-32'
_exptl_absorpt_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            7449
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3177
_reflns_number_gt                2704
_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-2016/4 (Sheldrick, 2016)'
_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)+(0.0485P)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         3177
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
C1 C 0.3158(9) 0.2305(8) 0.1712(7) 0.0183(14) Uani 1 1 d . . . . .
C7 C 0.2759(10) -0.0397(7) 0.1422(7) 0.0193(15) Uani 1 1 d . . . . .
H7A H 0.176614 -0.100867 0.102326 0.023 Uiso 1 1 calc R U . . .
H7B H 0.289169 -0.037396 0.237523 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2099(9) 0.1408(8) -0.0314(7) 0.0174(14) Uani 1 1 d . . . . .
C11 C 0.1361(9) 0.0554(8) -0.1436(7) 0.0189(14) Uani 1 1 d . . . . .
H11 H 0.115383 -0.046820 -0.142208 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3366(10) 0.4950(8) 0.1360(7) 0.0214(15) Uani 1 1 d . . . . .
H12A H 0.380013 0.549433 0.071030 0.026 Uiso 1 1 calc R U . . .
H12B H 0.417499 0.505235 0.219089 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1861(10) 0.5582(9) 0.1539(8) 0.0282(17) Uani 1 1 d . . . . .
H13A H 0.115154 0.567561 0.068813 0.042 Uiso 1 1 calc R U . . .
H13B H 0.213965 0.653919 0.199254 0.042 Uiso 1 1 calc R U . . .
H13C H 0.132269 0.493740 0.205115 0.042 Uiso 1 1 calc R U . . .
C100 C 0.2352(8) 0.2911(8) -0.0354(7) 0.0186(15) Uani 1 1 d . . . . .
C101 C 0.1953(10) 0.3615(8) -0.1493(7) 0.0227(16) Uani 1 1 d . . . . .
H101 H 0.215048 0.463682 -0.151596 0.027 Uiso 1 1 calc R U . . .
C102 C 0.1251(10) 0.2759(9) -0.2602(7) 0.0233(16) Uani 1 1 d . . . . .
H102 H 0.096904 0.319945 -0.340934 0.028 Uiso 1 1 calc R U . . .
C103 C 0.0952(10) 0.1275(9) -0.2558(7) 0.0253(17) Uani 1 1 d . . . . .
H103 H 0.044108 0.073015 -0.333729 0.030 Uiso 1 1 calc R U . . .
C111 C 0.4157(9) -0.1060(8) 0.1069(7) 0.0208(15) Uani 1 1 d . . . . .
H11A H 0.398557 -0.115846 0.012253 0.031 Uiso 1 1 calc R U . . .
H11B H 0.425409 -0.201843 0.142843 0.031 Uiso 1 1 calc R U . . .
H11C H 0.513542 -0.043157 0.142739 0.031 Uiso 1 1 calc R U . . .
N1 N 0.2631(7) 0.1082(6) 0.0975(5) 0.0158(12) Uani 1 1 d . . . . .
N2 N 0.3034(8) 0.3415(6) 0.0926(6) 0.0183(12) Uani 1 1 d . . . . .
S1 S 0.6432(2) 0.25639(19) 0.34905(16) 0.0171(4) Uani 1 1 d . . . . .
CL1 Cl 0.4731(2) 0.2617(2) 0.58970(15) 0.0226(4) Uani 1 1 d . . . . .
CL2 Cl 0.1266(2) 0.2351(2) 0.37274(17) 0.0242(4) Uani 1 1 d . . . . .
PT1 Pt 0.39298(3) 0.24524(3) 0.36260(2) 0.01500(10) Uani 1 1 d . . . . .
O1 O 0.6750(7) 0.2576(6) 0.2187(5) 0.0268(12) Uani 1 1 d . . . . .
C200 C 0.7360(10) 0.1126(8) 0.4337(7) 0.0244(16) Uani 1 1 d . . . . .
H20A H 0.689328 0.019681 0.388722 0.037 Uiso 1 1 calc R U . . .
H20B H 0.719819 0.114934 0.522236 0.037 Uiso 1 1 calc R U . . .
H20C H 0.850192 0.123891 0.436877 0.037 Uiso 1 1 calc R U . . .
C201 C 0.7533(10) 0.4106(8) 0.4417(8) 0.0241(16) Uani 1 1 d . . . . .
H20D H 0.863339 0.416215 0.432052 0.036 Uiso 1 1 calc R U . . .
H20E H 0.752193 0.401625 0.533338 0.036 Uiso 1 1 calc R U . . .
H20F H 0.705092 0.498647 0.410646 0.036 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
C1 N2 1.340(9) . ?
C1 N1 1.340(9) . ?
C1 PT1 1.983(7) . ?
C7 N1 1.469(9) . ?
C7 C111 1.518(10) . ?
C8 N1 1.391(9) . ?
C8 C100 1.395(10) . ?
C8 C11 1.400(10) . ?
C11 C103 1.373(11) . ?
C12 N2 1.465(9) . ?
C12 C13 1.521(12) . ?
C100 C101 1.379(11) . ?
C100 N2 1.399(9) . ?
C101 C102 1.384(11) . ?
C102 C103 1.382(12) . ?
S1 O1 1.470(5) . ?
S1 C200 1.776(8) . ?
S1 C201 1.781(8) . ?
S1 PT1 2.202(2) . ?
CL1 PT1 2.3447(19) . ?
CL2 PT1 2.332(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 107.7(6) . . ?
N2 C1 PT1 126.1(5) . . ?
N1 C1 PT1 126.2(5) . . ?
N1 C7 C111 111.4(6) . . ?
N1 C8 C100 106.5(6) . . ?
N1 C8 C11 132.7(7) . . ?
C100 C8 C11 120.7(7) . . ?
C103 C11 C8 116.3(7) . . ?
N2 C12 C13 110.8(6) . . ?
C101 C100 C8 122.2(7) . . ?
C101 C100 N2 132.3(7) . . ?
C8 C100 N2 105.5(6) . . ?
C100 C101 C102 116.7(7) . . ?
C103 C102 C101 121.3(7) . . ?
C11 C103 C102 122.8(7) . . ?
C1 N1 C8 110.0(6) . . ?
C1 N1 C7 125.4(6) . . ?
C8 N1 C7 124.2(6) . . ?
C1 N2 C100 110.2(6) . . ?
C1 N2 C12 125.0(6) . . ?
C100 N2 C12 124.3(6) . . ?
O1 S1 C200 109.4(4) . . ?
O1 S1 C201 108.0(4) . . ?
C200 S1 C201 101.2(4) . . ?
O1 S1 PT1 117.5(2) . . ?
C200 S1 PT1 109.2(3) . . ?
C201 S1 PT1 110.4(3) . . ?
C1 PT1 S1 92.1(2) . . ?
C1 PT1 CL2 86.9(2) . . ?
S1 PT1 CL2 178.84(7) . . ?
C1 PT1 CL1 177.6(2) . . ?
S1 PT1 CL1 90.35(7) . . ?
CL2 PT1 CL1 90.71(7) . . ?

_refine_diff_density_max         2.520
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.248


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1857513'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H40 Cl1 N2 P2 Pt, Cl'
_chemical_formula_sum            'C45 H40 Cl2 N2 P2 Pt'
_chemical_formula_weight         936.72

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'
P P 0.1023 0.0942 '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                   12.578(5)
_cell_length_b                   10.790(5)
_cell_length_c                   32.126(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.531(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4346(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16101
_cell_measurement_theta_min      1.625
_cell_measurement_theta_max      27.665

_exptl_crystal_description       platte
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    3.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_process_details   'SROE XRED-32'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_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            32457
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.624
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8450
_reflns_number_gt                5359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       STOE-XAREA
_computing_cell_refinement       STOE-XAREA
_computing_data_reduction        STOE-XAREA
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1181P)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         8450
_refine_ls_number_parameters     471
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.954
_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
Pt01 Pt 0.81174(3) 0.87781(4) 0.34645(2) 0.03150(15) Uani 1 1 d . . . . .
Cl1 Cl 0.98358(18) 0.8141(3) 0.33198(9) 0.0379(6) Uani 1 1 d . . . . .
P2 P 0.74603(19) 0.8005(3) 0.28242(9) 0.0311(6) Uani 1 1 d . . . . .
P1 P 0.8853(2) 0.9480(3) 0.41024(9) 0.0353(6) Uani 1 1 d . . . . .
C28 C 0.7786(7) 0.8940(10) 0.2380(3) 0.030(2) Uani 1 1 d . . . . .
Cl2 Cl 0.5568(5) 0.4261(5) 0.3623(2) 0.118(2) Uani 1 1 d . . . . .
C2 C 0.5154(8) 1.0390(12) 0.3601(4) 0.041(3) Uani 1 1 d . . . . .
C21 C 0.9298(13) 0.7088(15) 0.4362(5) 0.074(5) Uani 1 1 d . . . . .
H21 H 0.856699 0.694074 0.427990 0.089 Uiso 1 1 calc R U . . .
N1 N 0.6195(7) 1.0403(9) 0.3484(3) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.7323(12) 1.1016(18) 0.4399(5) 0.074(5) Uani 1 1 d . . . . .
H23 H 0.752357 1.149737 0.417083 0.089 Uiso 1 1 calc R U . . .
C26 C 0.6741(12) 0.9607(16) 0.5017(5) 0.079(5) Uani 1 1 d D U . . .
H26 H 0.648590 0.913053 0.523726 0.094 Uiso 1 1 calc R U . . .
C27 C 0.7614(12) 0.9135(17) 0.4796(5) 0.073(4) Uani 1 1 d D U . . .
H27 H 0.796529 0.837373 0.486308 0.087 Uiso 1 1 calc R U . . .
C40 C 0.7959(7) 0.6459(10) 0.2735(4) 0.036(3) Uani 1 1 d . . . . .
C30 C 0.8887(9) 1.0531(11) 0.2112(4) 0.042(3) Uani 1 1 d . . . . .
H30 H 0.946157 1.110113 0.215234 0.050 Uiso 1 1 calc R U . . .
C25 C 0.6289(16) 1.0698(18) 0.4919(7) 0.097(6) Uani 1 1 d D U . . .
H25 H 0.573210 1.094887 0.508345 0.117 Uiso 1 1 calc R U . . .
C34 C 0.6001(8) 0.7872(11) 0.2773(4) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.4449(8) 0.6773(12) 0.2961(4) 0.044(3) Uani 1 1 d . . . . .
H38 H 0.412901 0.605835 0.307042 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6667(10) 1.1405(13) 0.3261(4) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.733743 1.112193 0.315689 0.079 Uiso 1 1 calc R U . . .
H9B H 0.680970 1.210896 0.345012 0.079 Uiso 1 1 calc R U . . .
H9C H 0.617411 1.166179 0.302543 0.079 Uiso 1 1 calc R U . . .
C29 C 0.8623(8) 0.9805(11) 0.2432(3) 0.036(3) Uani 1 1 d . . . . .
H29 H 0.900965 0.988089 0.269667 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6132(9) 0.7412(12) 0.3965(4) 0.049(3) Uani 1 1 d . . . . .
H8A H 0.679152 0.705847 0.387255 0.073 Uiso 1 1 calc R U . . .
H8B H 0.553350 0.685827 0.388405 0.073 Uiso 1 1 calc R U . . .
H8C H 0.620033 0.750734 0.426921 0.073 Uiso 1 1 calc R U . . .
C12 C 1.0558(12) 1.2586(13) 0.4394(4) 0.059(4) Uani 1 1 d . . . . .
H12 H 1.079903 1.301210 0.464288 0.070 Uiso 1 1 calc R U . . .
C14 C 1.0485(8) 1.2401(11) 0.3661(4) 0.041(3) Uani 1 1 d . . . . .
H14 H 1.065232 1.270905 0.339702 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7201(9) 0.8890(12) 0.1991(4) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.661247 0.833962 0.195067 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5558(8) 0.6794(11) 0.2931(4) 0.042(3) Uani 1 1 d . . . . .
H39 H 0.599174 0.610330 0.301545 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9654(8) 1.0877(9) 0.4069(4) 0.033(2) Uani 1 1 d . . . . .
C18 C 1.1424(11) 0.7476(14) 0.4603(4) 0.056(4) Uani 1 1 d . . . . .
H18 H 1.216001 0.760099 0.468302 0.067 Uiso 1 1 calc R U . . .
C17 C 1.0785(10) 0.8472(11) 0.4464(4) 0.044(3) Uani 1 1 d . . . . .
H17 H 1.108098 0.928069 0.445886 0.053 Uiso 1 1 calc R U . . .
C41 C 0.8119(8) 0.5658(11) 0.3073(4) 0.041(3) Uani 1 1 d . . . . .
H41 H 0.800412 0.593768 0.334588 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3388(9) 1.0946(17) 0.3706(4) 0.067(5) Uani 1 1 d . . . . .
H4 H 0.280911 1.151328 0.368190 0.080 Uiso 1 1 calc R U . . .
N2 N 0.5940(6) 0.8618(9) 0.3770(3) 0.036(2) Uani 1 1 d . . . . .
C37 C 0.3823(8) 0.7761(13) 0.2836(4) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.307588 0.772479 0.286132 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9927(8) 1.1322(11) 0.3685(3) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.972262 1.087086 0.343745 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7470(8) 0.9636(11) 0.1663(4) 0.038(3) Uani 1 1 d . . . . .
H32 H 0.707374 0.958698 0.139884 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5369(7) 0.8865(11) 0.2643(3) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.567763 0.958617 0.253299 0.042 Uiso 1 1 calc R U . . .
C1 C 0.6687(8) 0.9327(11) 0.3583(3) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.8448(8) 0.4448(11) 0.3011(5) 0.046(3) Uani 1 1 d . . . . .
H42 H 0.853630 0.389955 0.324214 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4996(8) 0.9282(14) 0.3783(4) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.9978(11) 1.1544(11) 0.4421(4) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.979113 1.126597 0.468590 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4359(10) 1.1305(15) 0.3563(4) 0.057(4) Uani 1 1 d . . . . .
H3 H 0.447383 1.210123 0.344850 0.069 Uiso 1 1 calc R U . . .
C45 C 0.8131(8) 0.6027(11) 0.2339(4) 0.041(3) Uani 1 1 d . . . . .
H45 H 0.801453 0.655931 0.210465 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7885(10) 0.9898(17) 0.4478(4) 0.061(4) Uani 1 1 d . . . . .
C44 C 0.8465(8) 0.4843(12) 0.2286(4) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.858063 0.455425 0.201404 0.055 Uiso 1 1 calc R U . . .
C5 C 0.3234(10) 0.9794(17) 0.3882(4) 0.064(4) Uani 1 1 d . . . . .
H5 H 0.255256 0.960264 0.397312 0.077 Uiso 1 1 calc R U . . .
C6 C 0.4018(9) 0.8928(14) 0.3929(4) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.391213 0.814105 0.405154 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8305(8) 1.0438(11) 0.1721(4) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.849682 1.093806 0.149498 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8643(8) 0.4040(12) 0.2631(5) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.889719 0.322139 0.259362 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4255(9) 0.8794(14) 0.2676(4) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.380925 0.946889 0.258537 0.058 Uiso 1 1 calc R U . . .
C13 C 1.0806(11) 1.3043(12) 0.4018(4) 0.049(3) Uani 1 1 d . . . . .
H13 H 1.119477 1.379478 0.400375 0.059 Uiso 1 1 calc R U . . .
C19 C 1.0986(15) 0.6311(15) 0.4624(5) 0.074(5) Uani 1 1 d . . . . .
H19 H 1.141735 0.563274 0.472174 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9933(17) 0.6130(16) 0.4505(5) 0.086(6) Uani 1 1 d . . . . .
H20 H 0.963674 0.532382 0.452168 0.103 Uiso 1 1 calc R U . . .
C16 C 0.9713(10) 0.8288(13) 0.4334(4) 0.050(3) Uani 1 1 d . . . . .
C24 C 0.6522(15) 1.1479(19) 0.4616(6) 0.088(5) Uani 1 1 d D U . . .
H24 H 0.617819 1.225207 0.456046 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C1 1.959(10) . ?
Pt01 P1 2.309(3) . ?
Pt01 P2 2.311(3) . ?
Pt01 Cl1 2.349(3) . ?
P2 C40 1.814(12) . ?
P2 C28 1.822(11) . ?
P2 C34 1.836(10) . ?
P1 C16 1.803(13) . ?
P1 C10 1.822(11) . ?
P1 C22 1.838(15) . ?
C28 C33 1.400(14) . ?
C28 C29 1.406(14) . ?
C2 C7 1.352(18) . ?
C2 N1 1.390(14) . ?
C2 C3 1.404(16) . ?
C21 C20 1.36(2) . ?
C21 C16 1.401(19) . ?
N1 C1 1.342(14) . ?
N1 C9 1.450(16) . ?
C23 C24 1.36(2) . ?
C23 C22 1.41(2) . ?
C26 C25 1.335(16) . ?
C26 C27 1.447(16) . ?
C27 C22 1.37(2) . ?
C40 C45 1.386(17) . ?
C40 C41 1.390(17) . ?
C30 C29 1.353(16) . ?
C30 C31 1.409(16) . ?
C25 C24 1.336(17) . ?
C34 C35 1.379(15) . ?
C34 C39 1.401(17) . ?
C38 C37 1.367(18) . ?
C38 C39 1.406(15) . ?
C8 N2 1.456(16) . ?
C12 C11 1.347(18) . ?
C12 C13 1.363(19) . ?
C14 C15 1.366(16) . ?
C14 C13 1.373(17) . ?
C33 C32 1.389(17) . ?
C10 C11 1.375(16) . ?
C10 C15 1.391(16) . ?
C18 C19 1.38(2) . ?
C18 C17 1.394(17) . ?
C17 C16 1.394(16) . ?
C41 C42 1.388(17) . ?
C4 C5 1.38(2) . ?
C4 C3 1.39(2) . ?
N2 C1 1.386(13) . ?
N2 C7 1.390(14) . ?
C37 C36 1.360(18) . ?
C32 C31 1.362(16) . ?
C35 C36 1.416(15) . ?
C42 C43 1.339(19) . ?
C7 C6 1.403(17) . ?
C45 C44 1.360(16) . ?
C44 C43 1.409(19) . ?
C5 C6 1.359(19) . ?
C19 C20 1.36(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt01 P1 92.2(3) . . ?
C1 Pt01 P2 90.7(3) . . ?
P1 Pt01 P2 176.87(10) . . ?
C1 Pt01 Cl1 179.4(4) . . ?
P1 Pt01 Cl1 87.77(10) . . ?
P2 Pt01 Cl1 89.33(9) . . ?
C40 P2 C28 106.4(5) . . ?
C40 P2 C34 105.7(5) . . ?
C28 P2 C34 105.0(5) . . ?
C40 P2 Pt01 111.7(4) . . ?
C28 P2 Pt01 114.3(3) . . ?
C34 P2 Pt01 113.1(4) . . ?
C16 P1 C10 107.3(5) . . ?
C16 P1 C22 108.2(7) . . ?
C10 P1 C22 103.6(6) . . ?
C16 P1 Pt01 108.5(4) . . ?
C10 P1 Pt01 113.8(4) . . ?
C22 P1 Pt01 115.1(4) . . ?
C33 C28 C29 117.9(10) . . ?
C33 C28 P2 122.9(8) . . ?
C29 C28 P2 119.1(7) . . ?
C7 C2 N1 107.5(10) . . ?
C7 C2 C3 122.2(12) . . ?
N1 C2 C3 130.4(13) . . ?
C20 C21 C16 120.7(14) . . ?
C1 N1 C2 110.7(9) . . ?
C1 N1 C9 124.2(10) . . ?
C2 N1 C9 125.0(10) . . ?
C24 C23 C22 127.0(18) . . ?
C25 C26 C27 121.3(18) . . ?
C22 C27 C26 113.4(16) . . ?
C45 C40 C41 118.9(11) . . ?
C45 C40 P2 122.4(9) . . ?
C41 C40 P2 118.6(9) . . ?
C29 C30 C31 119.6(10) . . ?
C26 C25 C24 128(2) . . ?
C35 C34 C39 121.3(9) . . ?
C35 C34 P2 120.9(9) . . ?
C39 C34 P2 117.1(8) . . ?
C37 C38 C39 121.3(12) . . ?
C30 C29 C28 121.3(10) . . ?
C11 C12 C13 121.4(12) . . ?
C15 C14 C13 120.1(12) . . ?
C32 C33 C28 120.8(11) . . ?
C34 C39 C38 117.5(11) . . ?
C11 C10 C15 118.1(10) . . ?
C11 C10 P1 120.9(9) . . ?
C15 C10 P1 121.0(8) . . ?
C19 C18 C17 119.7(13) . . ?
C16 C17 C18 120.4(12) . . ?
C42 C41 C40 119.9(12) . . ?
C5 C4 C3 122.6(13) . . ?
C1 N2 C7 109.9(10) . . ?
C1 N2 C8 125.8(9) . . ?
C7 N2 C8 124.1(10) . . ?
C36 C37 C38 120.8(11) . . ?
C14 C15 C10 120.5(10) . . ?
C31 C32 C33 119.7(11) . . ?
C34 C35 C36 119.0(11) . . ?
N1 C1 N2 105.3(9) . . ?
N1 C1 Pt01 129.0(8) . . ?
N2 C1 Pt01 125.6(9) . . ?
C43 C42 C41 121.2(13) . . ?
C2 C7 N2 106.7(10) . . ?
C2 C7 C6 123.2(11) . . ?
N2 C7 C6 130.1(13) . . ?
C12 C11 C10 120.8(12) . . ?
C4 C3 C2 114.3(15) . . ?
C44 C45 C40 120.2(12) . . ?
C27 C22 C23 119.7(15) . . ?
C27 C22 P1 123.8(14) . . ?
C23 C22 P1 116.2(11) . . ?
C45 C44 C43 120.7(13) . . ?
C6 C5 C4 122.6(13) . . ?
C5 C6 C7 115.1(14) . . ?
C32 C31 C30 120.5(11) . . ?
C42 C43 C44 119.0(12) . . ?
C37 C36 C35 120.0(12) . . ?
C12 C13 C14 119.0(12) . . ?
C20 C19 C18 120.1(15) . . ?
C19 C20 C21 121.1(16) . . ?
C17 C16 C21 117.9(12) . . ?
C17 C16 P1 123.9(10) . . ?
C21 C16 P1 118.1(9) . . ?
C25 C24 C23 111(2) . . ?

_refine_diff_density_max         1.993
_refine_diff_density_min         -2.958
_refine_diff_density_rms         0.212



