# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_khc805b
_database_code_depnum_ccdc_archive 'CCDC 1457809'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 Br N P Pt'
_chemical_formula_sum            'C29 H23 Br N P Pt'
_chemical_formula_weight         691.43

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.995(2)
_cell_length_b                   10.493(2)
_cell_length_c                   13.571(3)
_cell_angle_alpha                79.34(3)
_cell_angle_beta                 70.61(3)
_cell_angle_gamma                68.37(3)
_cell_volume                     1244.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4350
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    7.323
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4063
_exptl_absorpt_correction_T_max  0.7109
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9090
_diffrn_reflns_av_R_equivalents  0.2180
_diffrn_reflns_av_sigmaI/netI    0.3120
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4350
_reflns_number_gt                1945
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0834P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     148
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.877
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.73065(13) 0.88610(11) 0.69487(9) 0.0338(3) Uani 1 1 d . . .
Br1 Br 0.7905(4) 0.9873(3) 0.8205(2) 0.0598(9) Uani 1 1 d . . .
P1 P 0.6700(7) 0.7284(6) 0.8162(5) 0.0317(15) Uani 1 1 d . . .
N1 N 0.784(3) 1.032(3) 0.568(2) 0.062(3) Uani 1 1 d . . .
C1 C 0.681(3) 0.830(3) 0.583(2) 0.057(4) Uani 1 1 d . . .
C2 C 0.623(3) 0.715(3) 0.589(2) 0.057(4) Uani 1 1 d . . .
H2 H 0.6120 0.6564 0.6490 0.068 Uiso 1 1 calc R . .
C3 C 0.585(3) 0.697(3) 0.504(2) 0.057(4) Uani 1 1 d . . .
H3 H 0.5492 0.6252 0.5097 0.068 Uiso 1 1 calc R . .
C4 C 0.596(3) 0.774(3) 0.418(2) 0.057(4) Uani 1 1 d . . .
H4 H 0.5691 0.7586 0.3634 0.068 Uiso 1 1 calc R . .
C5 C 0.648(3) 0.876(3) 0.411(2) 0.057(4) Uani 1 1 d . . .
H5 H 0.6507 0.9325 0.3497 0.068 Uiso 1 1 calc R . .
C6 C 0.701(3) 0.909(3) 0.489(2) 0.057(4) Uani 1 1 d . . .
C7 C 0.755(3) 1.021(3) 0.485(2) 0.062(3) Uani 1 1 d . . .
C8 C 0.788(3) 1.108(3) 0.395(2) 0.062(3) Uani 1 1 d . . .
H8 H 0.7720 1.0996 0.3331 0.074 Uiso 1 1 calc R . .
C9 C 0.848(3) 1.210(3) 0.402(2) 0.062(3) Uani 1 1 d . . .
H9 H 0.8851 1.2619 0.3435 0.074 Uiso 1 1 calc R . .
C10 C 0.849(3) 1.226(3) 0.494(2) 0.062(3) Uani 1 1 d . . .
H10 H 0.8726 1.3005 0.5021 0.074 Uiso 1 1 calc R . .
C11 C 0.816(3) 1.134(3) 0.585(2) 0.062(3) Uani 1 1 d . . .
H11 H 0.8178 1.1467 0.6508 0.074 Uiso 1 1 calc R . .
C12 C 0.699(2) 0.722(3) 0.9416(18) 0.047(3) Uani 1 1 d D . .
C13 C 0.844(3) 0.675(3) 0.9505(18) 0.047(3) Uani 1 1 d D . .
H13 H 0.9268 0.6535 0.8913 0.056 Uiso 1 1 calc R . .
C14 C 0.866(3) 0.662(3) 1.0489(15) 0.047(3) Uani 1 1 d D . .
H14 H 0.9635 0.6283 1.0543 0.056 Uiso 1 1 calc R . .
C15 C 0.747(2) 0.697(3) 1.1385(18) 0.047(3) Uani 1 1 d D . .
H15 H 0.7663 0.6913 1.2021 0.056 Uiso 1 1 calc R . .
C16 C 0.599(3) 0.741(3) 1.1341(18) 0.047(3) Uani 1 1 d D . .
H16 H 0.5177 0.7625 1.1937 0.056 Uiso 1 1 calc R . .
C17 C 0.582(3) 0.751(3) 1.0356(15) 0.047(3) Uani 1 1 d D . .
H17 H 0.4839 0.7800 1.0311 0.056 Uiso 1 1 calc R . .
C18 C 0.469(3) 0.757(3) 0.845(2) 0.050(3) Uani 1 1 d . . .
C19 C 0.370(3) 0.889(3) 0.866(2) 0.050(3) Uani 1 1 d . . .
H19 H 0.4074 0.9587 0.8638 0.060 Uiso 1 1 calc R . .
C20 C 0.220(3) 0.919(3) 0.890(2) 0.050(3) Uani 1 1 d . . .
H20 H 0.1555 1.0075 0.9047 0.060 Uiso 1 1 calc R . .
C21 C 0.163(3) 0.818(3) 0.892(2) 0.050(3) Uani 1 1 d . . .
H21 H 0.0598 0.8393 0.9048 0.060 Uiso 1 1 calc R . .
C22 C 0.258(3) 0.687(3) 0.875(2) 0.050(3) Uani 1 1 d . . .
H22 H 0.2171 0.6192 0.8770 0.060 Uiso 1 1 calc R . .
C23 C 0.402(3) 0.652(3) 0.856(2) 0.050(3) Uani 1 1 d . . .
H23 H 0.4624 0.5599 0.8502 0.060 Uiso 1 1 calc R . .
C24 C 0.774(3) 0.555(2) 0.7847(18) 0.053(3) Uani 1 1 d D . .
C25 C 0.893(3) 0.523(2) 0.694(2) 0.053(3) Uani 1 1 d D . .
H25 H 0.9104 0.5951 0.6461 0.063 Uiso 1 1 calc R . .
C26 C 0.987(3) 0.390(2) 0.671(2) 0.053(3) Uani 1 1 d D . .
H26 H 1.0687 0.3738 0.6113 0.063 Uiso 1 1 calc R . .
C27 C 0.956(3) 0.280(3) 0.7395(18) 0.053(3) Uani 1 1 d D . .
H27 H 1.0092 0.1898 0.7226 0.063 Uiso 1 1 calc R . .
C28 C 0.846(3) 0.310(2) 0.8305(19) 0.053(3) Uani 1 1 d D . .
H28 H 0.8298 0.2386 0.8798 0.063 Uiso 1 1 calc R . .
C29 C 0.759(3) 0.444(2) 0.852(2) 0.053(3) Uani 1 1 d D . .
H29 H 0.6851 0.4591 0.9158 0.063 Uiso 1 1 calc R . .


_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 1.98(3) . ?
Pt1 N1 2.15(3) . ?
Pt1 P1 2.210(7) . ?
Pt1 Br1 2.491(3) . ?
P1 C24 1.78(2) . ?
P1 C12 1.80(2) . ?
P1 C18 1.83(3) . ?
N1 C7 1.28(4) . ?
N1 C11 1.31(4) . ?
C1 C6 1.39(4) . ?
C1 C2 1.50(4) . ?
C2 C3 1.39(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.28(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.32(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.47(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.45(5) . ?
C7 C8 1.41(4) . ?
C8 C9 1.44(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.29(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.44(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.391(17) . ?
C12 C17 1.409(18) . ?
C13 C14 1.396(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(17) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.39(3) . ?
C18 C23 1.45(4) . ?
C19 C20 1.35(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.36(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.30(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.364(18) . ?
C24 C25 1.384(18) . ?
C25 C26 1.392(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.346(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(17) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 78.7(13) . . ?
C1 Pt1 P1 96.2(10) . . ?
N1 Pt1 P1 174.9(9) . . ?
C1 Pt1 Br1 172.1(10) . . ?
N1 Pt1 Br1 93.8(8) . . ?
P1 Pt1 Br1 91.34(19) . . ?
C24 P1 C12 99.6(12) . . ?
C24 P1 C18 109.3(13) . . ?
C12 P1 C18 105.3(11) . . ?
C24 P1 Pt1 115.2(8) . . ?
C12 P1 Pt1 117.7(9) . . ?
C18 P1 Pt1 108.9(10) . . ?
C7 N1 C11 126(3) . . ?
C7 N1 Pt1 114(2) . . ?
C11 N1 Pt1 119(2) . . ?
C6 C1 C2 116(3) . . ?
C6 C1 Pt1 116(3) . . ?
C2 C1 Pt1 128(2) . . ?
C3 C2 C1 120(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 124(4) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 117(3) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C4 C5 C6 128(3) . . ?
C4 C5 H5 116.2 . . ?
C6 C5 H5 116.2 . . ?
C1 C6 C7 115(3) . . ?
C1 C6 C5 115(3) . . ?
C7 C6 C5 130(3) . . ?
N1 C7 C8 120(3) . . ?
N1 C7 C6 117(3) . . ?
C8 C7 C6 123(3) . . ?
C7 C8 C9 117(3) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C10 C9 C8 117(3) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 C11 124(3) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
N1 C11 C10 114(3) . . ?
N1 C11 H11 122.8 . . ?
C10 C11 H11 122.8 . . ?
C13 C12 C17 116(2) . . ?
C13 C12 P1 119.9(16) . . ?
C17 C12 P1 123.7(17) . . ?
C12 C13 C14 120(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 122(2) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 116(2) . . ?
C17 C16 H16 122.0 . . ?
C15 C16 H16 122.0 . . ?
C16 C17 C12 126(2) . . ?
C16 C17 H17 117.2 . . ?
C12 C17 H17 117.2 . . ?
C19 C18 C23 116(3) . . ?
C19 C18 P1 118(2) . . ?
C23 C18 P1 126(2) . . ?
C20 C19 C18 122(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 120(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 123(3) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C18 119(3) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C29 C24 C25 114(2) . . ?
C29 C24 P1 123.8(17) . . ?
C25 C24 P1 121.4(18) . . ?
C24 C25 C26 124(2) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 119(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 118(2) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 121(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 124(2) . . ?
C24 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pt1 P1 C24 60.3(13) . . . . ?
N1 Pt1 P1 C24 61(8) . . . . ?
Br1 Pt1 P1 C24 -122.2(11) . . . . ?
C1 Pt1 P1 C12 177.4(11) . . . . ?
N1 Pt1 P1 C12 178(8) . . . . ?
Br1 Pt1 P1 C12 -5.1(8) . . . . ?
C1 Pt1 P1 C18 -63.0(12) . . . . ?
N1 Pt1 P1 C18 -63(8) . . . . ?
Br1 Pt1 P1 C18 114.5(9) . . . . ?
C1 Pt1 N1 C7 3(2) . . . . ?
P1 Pt1 N1 C7 2(9) . . . . ?
Br1 Pt1 N1 C7 -175(2) . . . . ?
C1 Pt1 N1 C11 172(2) . . . . ?
P1 Pt1 N1 C11 171(6) . . . . ?
Br1 Pt1 N1 C11 -6(2) . . . . ?
N1 Pt1 C1 C6 -2(2) . . . . ?
P1 Pt1 C1 C6 178(2) . . . . ?
Br1 Pt1 C1 C6 17(8) . . . . ?
N1 Pt1 C1 C2 180(3) . . . . ?
P1 Pt1 C1 C2 0(2) . . . . ?
Br1 Pt1 C1 C2 -162(4) . . . . ?
C6 C1 C2 C3 -3(4) . . . . ?
Pt1 C1 C2 C3 176(2) . . . . ?
C1 C2 C3 C4 0(4) . . . . ?
C2 C3 C4 C5 0(4) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C2 C1 C6 C7 179(2) . . . . ?
Pt1 C1 C6 C7 0(3) . . . . ?
C2 C1 C6 C5 5(3) . . . . ?
Pt1 C1 C6 C5 -173.5(17) . . . . ?
C4 C5 C6 C1 -6(4) . . . . ?
C4 C5 C6 C7 -179(3) . . . . ?
C11 N1 C7 C8 14(5) . . . . ?
Pt1 N1 C7 C8 -178(2) . . . . ?
C11 N1 C7 C6 -171(3) . . . . ?
Pt1 N1 C7 C6 -3(3) . . . . ?
C1 C6 C7 N1 2(4) . . . . ?
C5 C6 C7 N1 175(3) . . . . ?
C1 C6 C7 C8 177(3) . . . . ?
C5 C6 C7 C8 -10(5) . . . . ?
N1 C7 C8 C9 -2(4) . . . . ?
C6 C7 C8 C9 -177(3) . . . . ?
C7 C8 C9 C10 -9(4) . . . . ?
C8 C9 C10 C11 10(4) . . . . ?
C7 N1 C11 C10 -12(4) . . . . ?
Pt1 N1 C11 C10 -179.7(18) . . . . ?
C9 C10 C11 N1 0(4) . . . . ?
C24 P1 C12 C13 55(2) . . . . ?
C18 P1 C12 C13 168(2) . . . . ?
Pt1 P1 C12 C13 -71(2) . . . . ?
C24 P1 C12 C17 -120(2) . . . . ?
C18 P1 C12 C17 -7(3) . . . . ?
Pt1 P1 C12 C17 114(2) . . . . ?
C17 C12 C13 C14 0(4) . . . . ?
P1 C12 C13 C14 -176(2) . . . . ?
C12 C13 C14 C15 -2(4) . . . . ?
C13 C14 C15 C16 3(4) . . . . ?
C14 C15 C16 C17 -2(4) . . . . ?
C15 C16 C17 C12 0(4) . . . . ?
C13 C12 C17 C16 2(4) . . . . ?
P1 C12 C17 C16 177(2) . . . . ?
C24 P1 C18 C19 -177(2) . . . . ?
C12 P1 C18 C19 77(2) . . . . ?
Pt1 P1 C18 C19 -50(2) . . . . ?
C24 P1 C18 C23 9(3) . . . . ?
C12 P1 C18 C23 -97(3) . . . . ?
Pt1 P1 C18 C23 136(2) . . . . ?
C23 C18 C19 C20 -4(4) . . . . ?
P1 C18 C19 C20 -179(2) . . . . ?
C18 C19 C20 C21 -1(4) . . . . ?
C19 C20 C21 C22 3(4) . . . . ?
C20 C21 C22 C23 0(4) . . . . ?
C21 C22 C23 C18 -5(4) . . . . ?
C19 C18 C23 C22 7(4) . . . . ?
P1 C18 C23 C22 -179(2) . . . . ?
C12 P1 C24 C29 49(3) . . . . ?
C18 P1 C24 C29 -61(3) . . . . ?
Pt1 P1 C24 C29 176(2) . . . . ?
C12 P1 C24 C25 -122(2) . . . . ?
C18 P1 C24 C25 128(2) . . . . ?
Pt1 P1 C24 C25 5(3) . . . . ?
C29 C24 C25 C26 2(4) . . . . ?
P1 C24 C25 C26 173(2) . . . . ?
C24 C25 C26 C27 4(4) . . . . ?
C25 C26 C27 C28 -7(4) . . . . ?
C26 C27 C28 C29 5(4) . . . . ?
C25 C24 C29 C28 -4(4) . . . . ?
P1 C24 C29 C28 -175(2) . . . . ?
C27 C28 C29 C24 0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.359
####################################################################### 
# 
# 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_khc806b
_database_code_depnum_ccdc_archive 'CCDC 1457810'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 I N P Pt, 2 H2O'
_chemical_formula_sum            'C29 H27 I N O2 P Pt'
_chemical_formula_weight         774.48

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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   17.402(4)
_cell_length_b                   9.3857(19)
_cell_length_c                   17.827(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.51(3)
_cell_angle_gamma                90.00
_cell_volume                     2709.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4763
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    6.404
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12006
_diffrn_reflns_av_R_equivalents  0.2172
_diffrn_reflns_av_sigmaI/netI    0.2475
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4763
_reflns_number_gt                2305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4763
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.34221(5) 0.89731(9) 0.79861(6) 0.0318(2) Uani 1 1 d . . .
I1 I 0.42390(10) 0.8444(2) 0.70094(11) 0.0619(6) Uani 1 1 d . . .
P1 P 0.2384(3) 1.0022(6) 0.7012(3) 0.0303(13) Uani 1 1 d . . .
O1 O 0.9953(13) 0.3480(16) 0.4816(14) 0.087(7) Uani 1 1 d . . .
O2 O 0.9752(11) 0.451(2) 0.6040(14) 0.093(7) Uani 1 1 d . . .
N1 N 0.4344(10) 0.799(2) 0.8987(12) 0.047(2) Uani 1 1 d . . .
C1 C 0.3074(15) 0.964(2) 0.8906(15) 0.046(2) Uani 1 1 d . . .
C2 C 0.2396(15) 1.048(2) 0.8861(15) 0.046(2) Uani 1 1 d . . .
H2 H 0.2010 1.0763 0.8367 0.055 Uiso 1 1 calc R . .
C3 C 0.2318(14) 1.088(2) 0.9589(13) 0.046(2) Uani 1 1 d . . .
H3 H 0.1844 1.1365 0.9566 0.055 Uiso 1 1 calc R . .
C4 C 0.2888(14) 1.059(2) 1.0310(14) 0.046(2) Uani 1 1 d . . .
H4 H 0.2836 1.0921 1.0781 0.055 Uiso 1 1 calc R . .
C5 C 0.3534(15) 0.982(2) 1.0329(15) 0.046(2) Uani 1 1 d . . .
H5 H 0.3931 0.9613 1.0832 0.055 Uiso 1 1 calc R . .
C6 C 0.3659(14) 0.931(2) 0.9672(14) 0.046(2) Uani 1 1 d . . .
C7 C 0.4344(13) 0.839(2) 0.9683(15) 0.047(2) Uani 1 1 d . . .
C8 C 0.4997(13) 0.791(2) 1.0399(15) 0.047(2) Uani 1 1 d . . .
H8 H 0.5042 0.8254 1.0902 0.056 Uiso 1 1 calc R . .
C9 C 0.5554(13) 0.693(2) 1.0333(15) 0.047(2) Uani 1 1 d . . .
H9 H 0.5960 0.6583 1.0799 0.056 Uiso 1 1 calc R . .
C10 C 0.5527(13) 0.646(2) 0.9615(14) 0.047(2) Uani 1 1 d . . .
H10 H 0.5909 0.5810 0.9561 0.056 Uiso 1 1 calc R . .
C11 C 0.4875(12) 0.701(2) 0.8947(15) 0.047(2) Uani 1 1 d . . .
H11 H 0.4814 0.6665 0.8439 0.056 Uiso 1 1 calc R . .
C12 C 0.2272(13) 0.970(3) 0.5932(15) 0.044(2) Uani 1 1 d . . .
C13 C 0.2440(12) 1.073(2) 0.5483(14) 0.044(2) Uani 1 1 d . . .
H13 H 0.2539 1.1664 0.5670 0.053 Uiso 1 1 calc R . .
C14 C 0.2461(13) 1.037(2) 0.4744(14) 0.044(2) Uani 1 1 d . . .
H14 H 0.2617 1.1045 0.4446 0.053 Uiso 1 1 calc R . .
C15 C 0.2259(12) 0.904(3) 0.4445(13) 0.044(2) Uani 1 1 d . . .
H15 H 0.2259 0.8835 0.3934 0.053 Uiso 1 1 calc R . .
C16 C 0.2059(13) 0.801(2) 0.4860(14) 0.044(2) Uani 1 1 d . . .
H16 H 0.1899 0.7114 0.4640 0.053 Uiso 1 1 calc R . .
C17 C 0.2098(13) 0.835(2) 0.5644(14) 0.044(2) Uani 1 1 d . . .
H17 H 0.2004 0.7640 0.5966 0.053 Uiso 1 1 calc R . .
C18 C 0.1347(13) 0.948(3) 0.6933(18) 0.058(3) Uani 1 1 d . . .
C19 C 0.1219(14) 0.847(3) 0.7423(18) 0.058(3) Uani 1 1 d . . .
H19 H 0.1675 0.8093 0.7830 0.069 Uiso 1 1 calc R . .
C20 C 0.0453(13) 0.800(3) 0.7344(18) 0.058(3) Uani 1 1 d . . .
H20 H 0.0385 0.7286 0.7678 0.069 Uiso 1 1 calc R . .
C21 C -0.0243(14) 0.863(3) 0.6725(16) 0.058(3) Uani 1 1 d . . .
H21 H -0.0779 0.8396 0.6673 0.069 Uiso 1 1 calc R . .
C22 C -0.0092(14) 0.965(3) 0.6185(18) 0.058(3) Uani 1 1 d . . .
H22 H -0.0533 1.0048 0.5768 0.069 Uiso 1 1 calc R . .
C23 C 0.0668(13) 1.000(3) 0.6281(18) 0.058(3) Uani 1 1 d . . .
H23 H 0.0759 1.0612 0.5911 0.069 Uiso 1 1 calc R . .
C24 C 0.2448(15) 1.194(2) 0.7134(16) 0.050(3) Uani 1 1 d . . .
C25 C 0.1798(14) 1.281(2) 0.7098(16) 0.050(3) Uani 1 1 d . . .
H25 H 0.1277 1.2417 0.6983 0.060 Uiso 1 1 calc R . .
C26 C 0.1906(14) 1.431(2) 0.7234(16) 0.050(3) Uani 1 1 d . . .
H26 H 0.1461 1.4883 0.7206 0.060 Uiso 1 1 calc R . .
C27 C 0.2662(13) 1.488(2) 0.7402(15) 0.050(3) Uani 1 1 d . . .
H27 H 0.2732 1.5855 0.7487 0.060 Uiso 1 1 calc R . .
C28 C 0.3340(14) 1.405(3) 0.7454(15) 0.050(3) Uani 1 1 d . . .
H28 H 0.3858 1.4460 0.7576 0.060 Uiso 1 1 calc R . .
C29 C 0.3223(14) 1.255(2) 0.7315(16) 0.050(3) Uani 1 1 d . . .
H29 H 0.3671 1.1980 0.7346 0.060 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.04(2) . ?
Pt1 N1 2.126(18) . ?
Pt1 P1 2.225(6) . ?
Pt1 I1 2.6672(19) . ?
P1 C24 1.81(2) . ?
P1 C18 1.83(2) . ?
P1 C12 1.89(2) . ?
N1 C7 1.30(3) . ?
N1 C11 1.32(3) . ?
C1 C2 1.40(3) . ?
C1 C6 1.41(3) . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.33(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.33(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.36(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.46(3) . ?
C7 C8 1.44(3) . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.34(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.41(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.36(3) . ?
C12 C17 1.36(3) . ?
C13 C14 1.37(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.34(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.36(3) . ?
C18 C23 1.41(4) . ?
C19 C20 1.36(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.44(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.45(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.31(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.38(3) . ?
C24 C29 1.39(3) . ?
C25 C26 1.43(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.35(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.43(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 79.3(9) . . ?
C1 Pt1 P1 95.5(7) . . ?
N1 Pt1 P1 174.5(5) . . ?
C1 Pt1 I1 165.2(7) . . ?
N1 Pt1 I1 92.8(5) . . ?
P1 Pt1 I1 92.73(15) . . ?
C24 P1 C18 107.4(11) . . ?
C24 P1 C12 105.2(12) . . ?
C18 P1 C12 98.5(12) . . ?
C24 P1 Pt1 110.4(9) . . ?
C18 P1 Pt1 115.7(10) . . ?
C12 P1 Pt1 118.4(7) . . ?
C7 N1 C11 120(2) . . ?
C7 N1 Pt1 114.1(15) . . ?
C11 N1 Pt1 125.7(16) . . ?
C2 C1 C6 119(2) . . ?
C2 C1 Pt1 128.3(18) . . ?
C6 C1 Pt1 112.8(17) . . ?
C1 C2 C3 118(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 123(2) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C3 117(2) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 125(2) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C5 C6 C1 118(2) . . ?
C5 C6 C7 126(2) . . ?
C1 C6 C7 116(2) . . ?
N1 C7 C8 118(2) . . ?
N1 C7 C6 116(2) . . ?
C8 C7 C6 125(2) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 122(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 115(2) . . ?
C9 C10 H10 122.6 . . ?
C11 C10 H10 122.6 . . ?
N1 C11 C10 125(2) . . ?
N1 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C13 C12 C17 121(2) . . ?
C13 C12 P1 121.6(18) . . ?
C17 C12 P1 117.4(18) . . ?
C12 C13 C14 118(2) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 121(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 122(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 117(2) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
C12 C17 C16 120(2) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C23 119(2) . . ?
C19 C18 P1 122(2) . . ?
C23 C18 P1 118(2) . . ?
C18 C19 C20 123(3) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 117(3) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 120(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 121(3) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C25 C24 C29 118(2) . . ?
C25 C24 P1 125.0(17) . . ?
C29 C24 P1 116.9(18) . . ?
C24 C25 C26 122(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 119(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 122(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 118(2) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C24 C29 C28 121(2) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pt1 P1 C24 63.8(11) . . . . ?
N1 Pt1 P1 C24 83(6) . . . . ?
I1 Pt1 P1 C24 -103.8(9) . . . . ?
C1 Pt1 P1 C18 -58.4(11) . . . . ?
N1 Pt1 P1 C18 -39(6) . . . . ?
I1 Pt1 P1 C18 134.0(9) . . . . ?
C1 Pt1 P1 C12 -174.9(10) . . . . ?
N1 Pt1 P1 C12 -155(6) . . . . ?
I1 Pt1 P1 C12 17.5(8) . . . . ?
C1 Pt1 N1 C7 -9.2(16) . . . . ?
P1 Pt1 N1 C7 -29(7) . . . . ?
I1 Pt1 N1 C7 158.2(15) . . . . ?
C1 Pt1 N1 C11 169.0(18) . . . . ?
P1 Pt1 N1 C11 149(5) . . . . ?
I1 Pt1 N1 C11 -23.6(17) . . . . ?
N1 Pt1 C1 C2 -178(2) . . . . ?
P1 Pt1 C1 C2 0(2) . . . . ?
I1 Pt1 C1 C2 123(3) . . . . ?
N1 Pt1 C1 C6 8.9(15) . . . . ?
P1 Pt1 C1 C6 -173.0(15) . . . . ?
I1 Pt1 C1 C6 -50(4) . . . . ?
C6 C1 C2 C3 -3(3) . . . . ?
Pt1 C1 C2 C3 -175.8(16) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C4 C5 C6 C7 -177(2) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
Pt1 C1 C6 C5 173.6(16) . . . . ?
C2 C1 C6 C7 178.4(19) . . . . ?
Pt1 C1 C6 C7 -8(2) . . . . ?
C11 N1 C7 C8 8(3) . . . . ?
Pt1 N1 C7 C8 -173.5(16) . . . . ?
C11 N1 C7 C6 -170.9(18) . . . . ?
Pt1 N1 C7 C6 7(2) . . . . ?
C5 C6 C7 N1 178(2) . . . . ?
C1 C6 C7 N1 0(3) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C1 C6 C7 C8 -179(2) . . . . ?
N1 C7 C8 C9 -6(3) . . . . ?
C6 C7 C8 C9 173(2) . . . . ?
C7 C8 C9 C10 3(3) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C7 N1 C11 C10 -8(3) . . . . ?
Pt1 N1 C11 C10 174.4(17) . . . . ?
C9 C10 C11 N1 4(3) . . . . ?
C24 P1 C12 C13 15(2) . . . . ?
C18 P1 C12 C13 126.0(19) . . . . ?
Pt1 P1 C12 C13 -108.6(17) . . . . ?
C24 P1 C12 C17 -171.3(18) . . . . ?
C18 P1 C12 C17 -60.6(19) . . . . ?
Pt1 P1 C12 C17 64.8(19) . . . . ?
C17 C12 C13 C14 -2(3) . . . . ?
P1 C12 C13 C14 170.8(16) . . . . ?
C12 C13 C14 C15 5(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C13 C12 C17 C16 -2(3) . . . . ?
P1 C12 C17 C16 -175.9(15) . . . . ?
C15 C16 C17 C12 5(3) . . . . ?
C24 P1 C18 C19 -126(2) . . . . ?
C12 P1 C18 C19 125(2) . . . . ?
Pt1 P1 C18 C19 -2(2) . . . . ?
C24 P1 C18 C23 62(2) . . . . ?
C12 P1 C18 C23 -47(2) . . . . ?
Pt1 P1 C18 C23 -173.9(17) . . . . ?
C23 C18 C19 C20 -4(4) . . . . ?
P1 C18 C19 C20 -176.0(19) . . . . ?
C18 C19 C20 C21 -2(4) . . . . ?
C19 C20 C21 C22 5(4) . . . . ?
C20 C21 C22 C23 -2(4) . . . . ?
C21 C22 C23 C18 -4(4) . . . . ?
C19 C18 C23 C22 7(4) . . . . ?
P1 C18 C23 C22 179.3(19) . . . . ?
C18 P1 C24 C25 -5(3) . . . . ?
C12 P1 C24 C25 99(2) . . . . ?
Pt1 P1 C24 C25 -132(2) . . . . ?
C18 P1 C24 C29 172(2) . . . . ?
C12 P1 C24 C29 -84(2) . . . . ?
Pt1 P1 C24 C29 45(2) . . . . ?
C29 C24 C25 C26 1(4) . . . . ?
P1 C24 C25 C26 177(2) . . . . ?
C24 C25 C26 C27 0(4) . . . . ?
C25 C26 C27 C28 -1(4) . . . . ?
C26 C27 C28 C29 1(4) . . . . ?
C25 C24 C29 C28 0(4) . . . . ?
P1 C24 C29 C28 -178(2) . . . . ?
C27 C28 C29 C24 0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.253
####################################################################### 
# 
# 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_sad1
_database_code_depnum_ccdc_archive 'CCDC 1457812'
_audit_update_record             
;
2016-06-15 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_date             2016-04-05T16:18:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C29 H23 Cl N P Pt'
_chemical_formula_sum            'C29 H23 Cl N P Pt'
_chemical_compound_source        Syn
_chemical_formula_weight         646.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.969(2)
_cell_length_b                   10.317(2)
_cell_length_c                   13.607(3)
_cell_angle_alpha                79.10(3)
_cell_angle_beta                 70.81(3)
_cell_angle_gamma                68.00(3)
_cell_volume                     1222.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1140
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      20.3
_cell_measurement_wavelength     0.71073
_exptl_crystal_recrystallization_method 'Slow evaporation from Acetone/n-Hexane'
_exptl_crystal_description       Block

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            Yellow
_diffrn_ambient_temperature      293(2)
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.934
_exptl_absorpt_correction_type   Numerical
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.432
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_number            8503
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.143
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_number_total             4234
_reflns_number_gt                3443
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4234
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.375
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.148 0.159 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.703 8.391 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.27018(3) 0.61216(3) 0.30404(2) 0.03444(10) Uani 1 d . .
Cl1 Cl 0.2100(3) 0.5141(2) 0.18667(16) 0.0530(5) Uani 1 d . .
P1 P 0.3343(2) 0.77145(19) 0.18058(13) 0.0314(4) Uani 1 d . .
N1 N 0.2222(8) 0.4632(7) 0.4261(5) 0.0511(18) Uani 1 d . .
C18 C 0.5356(8) 0.7426(8) 0.1529(5) 0.0361(16) Uani 1 d . .
C19 C 0.5949(9) 0.8444(9) 0.1526(5) 0.0453(19) Uani 1 d . .
H19 H 0.5317 0.9359 0.166 0.054 Uiso 1 calc . .
C20 C 0.7501(10) 0.8083(10) 0.1318(6) 0.054(2) Uani 1 d . .
H20 H 0.7902 0.8768 0.1309 0.065 Uiso 1 calc . .
C21 C 0.8460(9) 0.6730(11) 0.1126(6) 0.057(2) Uani 1 d . .
H21 H 0.9493 0.6505 0.1006 0.069 Uiso 1 calc . .
C22 C 0.7884(9) 0.5716(9) 0.1113(6) 0.054(2) Uani 1 d . .
H22 H 0.8527 0.4806 0.0971 0.065 Uiso 1 calc . .
C23 C 0.6324(9) 0.6059(8) 0.1313(6) 0.0469(19) Uani 1 d . .
H23 H 0.593 0.5376 0.1302 0.056 Uiso 1 calc . .
C24 C 0.3100(8) 0.7777(7) 0.0526(5) 0.0310(15) Uani 1 d . .
C25 C 0.4291(9) 0.7437(8) -0.0369(5) 0.0450(18) Uani 1 d . .
H25 H 0.5281 0.7138 -0.0338 0.054 Uiso 1 calc . .
C26 C 0.3988(10) 0.7547(10) -0.1313(6) 0.061(2) Uani 1 d . .
H26 H 0.4788 0.7295 -0.1911 0.073 Uiso 1 calc . .
C27 C 0.2542(10) 0.8016(9) -0.1386(6) 0.055(2) Uani 1 d . .
H27 H 0.2366 0.8118 -0.2031 0.066 Uiso 1 calc . .
C28 C 0.1334(9) 0.8342(8) -0.0483(6) 0.0472(19) Uani 1 d . .
H28 H 0.0346 0.8632 -0.0517 0.057 Uiso 1 calc . .
C29 C 0.1620(8) 0.8230(8) 0.0451(5) 0.0393(17) Uani 1 d . .
H29 H 0.0816 0.8459 0.105 0.047 Uiso 1 calc . .
C12 C 0.2250(8) 0.9526(7) 0.2111(5) 0.0362(16) Uani 1 d . .
C13 C 0.2501(9) 1.0651(8) 0.1412(5) 0.0434(18) Uani 1 d . .
H13 H 0.3291 1.0484 0.0799 0.052 Uiso 1 calc . .
C14 C 0.1596(10) 1.1981(8) 0.1625(7) 0.053(2) Uani 1 d . .
H14 H 0.1757 1.2717 0.1144 0.064 Uiso 1 calc . .
C15 C 0.0448(11) 1.2270(9) 0.2532(7) 0.059(2) Uani 1 d . .
H15 H -0.0138 1.3192 0.2677 0.071 Uiso 1 calc . .
C16 C 0.0173(10) 1.1183(9) 0.3223(7) 0.057(2) Uani 1 d . .
H16 H -0.0614 1.1368 0.3836 0.068 Uiso 1 calc . .
C17 C 0.1054(9) 0.9822(8) 0.3015(6) 0.0443(19) Uani 1 d . .
H17 H 0.0848 0.9091 0.3483 0.053 Uiso 1 calc . .
C1 C 0.3178(8) 0.6736(8) 0.4157(5) 0.0401(18) Uani 1 d . .
C6 C 0.3010(9) 0.5905(9) 0.5107(6) 0.051(2) Uani 1 d . .
C7 C 0.2425(9) 0.4781(9) 0.5165(6) 0.054(2) Uani 1 d . .
C11 C 0.1727(11) 0.3610(10) 0.4182(8) 0.066(3) Uani 1 d . .
H11 H 0.1602 0.3522 0.3553 0.079 Uiso 1 calc . .
C10 C 0.1408(12) 0.2699(11) 0.5040(9) 0.084(3) Uani 1 d . .
H10 H 0.1082 0.1987 0.4988 0.1 Uiso 1 calc . .
C9 C 0.1577(14) 0.2851(14) 0.5970(9) 0.092(4) Uani 1 d . .
H9 H 0.1352 0.2248 0.6552 0.111 Uiso 1 calc . .
C8 C 0.2071(12) 0.3881(12) 0.6040(7) 0.074(3) Uani 1 d . .
H8 H 0.2175 0.3989 0.6672 0.089 Uiso 1 calc . .
C5 C 0.3412(10) 0.6114(11) 0.5937(6) 0.062(3) Uani 1 d . .
H5 H 0.3289 0.5539 0.6551 0.075 Uiso 1 calc . .
C4 C 0.3979(10) 0.7146(12) 0.5860(7) 0.070(3) Uani 1 d . .
H4 H 0.4272 0.7262 0.6411 0.084 Uiso 1 calc . .
C3 C 0.4120(10) 0.8017(11) 0.4967(7) 0.066(3) Uani 1 d . .
H3 H 0.4466 0.8754 0.4921 0.079 Uiso 1 calc . .
C2 C 0.3739(9) 0.7797(9) 0.4117(6) 0.050(2) Uani 1 d . .
H2 H 0.3868 0.8382 0.3509 0.06 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.000(8) . ?
Pt1 N1 2.101(7) . ?
Pt1 P1 2.229(2) . ?
Pt1 Cl1 2.373(2) . ?
P1 C24 1.822(7) . ?
P1 C12 1.823(7) . ?
P1 C18 1.831(7) . ?
N1 C11 1.354(12) . ?
N1 C7 1.355(11) . ?
C18 C19 1.384(10) . ?
C18 C23 1.399(10) . ?
C19 C20 1.390(11) . ?
C19 H19 0.93 . ?
C20 C21 1.380(13) . ?
C20 H20 0.93 . ?
C21 C22 1.375(12) . ?
C21 H21 0.93 . ?
C22 C23 1.402(12) . ?
C22 H22 0.93 . ?
C23 H23 0.93 . ?
C24 C25 1.383(9) . ?
C24 C29 1.404(10) . ?
C25 C26 1.389(11) . ?
C25 H25 0.93 . ?
C26 C27 1.369(13) . ?
C26 H26 0.93 . ?
C27 C28 1.398(11) . ?
C27 H27 0.93 . ?
C28 C29 1.366(10) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
C12 C17 1.390(9) . ?
C12 C13 1.399(10) . ?
C13 C14 1.354(11) . ?
C13 H13 0.93 . ?
C14 C15 1.369(12) . ?
C14 H14 0.93 . ?
C15 C16 1.371(12) . ?
C15 H15 0.93 . ?
C16 C17 1.373(11) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C1 C2 1.390(11) . ?
C1 C6 1.407(11) . ?
C6 C5 1.391(13) . ?
C6 C7 1.461(13) . ?
C7 C8 1.398(12) . ?
C11 C10 1.383(12) . ?
C11 H11 0.93 . ?
C10 C9 1.374(17) . ?
C10 H10 0.93 . ?
C9 C8 1.358(17) . ?
C9 H9 0.93 . ?
C8 H8 0.93 . ?
C5 C4 1.355(14) . ?
C5 H5 0.93 . ?
C4 C3 1.369(14) . ?
C4 H4 0.93 . ?
C3 C2 1.408(12) . ?
C3 H3 0.93 . ?
C2 H2 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 N1 80.2(3) . . ?
C1 Pt1 P1 95.6(2) . . ?
N1 Pt1 P1 175.3(2) . . ?
C1 Pt1 Cl1 172.6(2) . . ?
N1 Pt1 Cl1 92.5(2) . . ?
P1 Pt1 Cl1 91.68(7) . . ?
C24 P1 C12 99.6(3) . . ?
C24 P1 C18 103.9(3) . . ?
C12 P1 C18 109.6(3) . . ?
C24 P1 Pt1 118.7(2) . . ?
C12 P1 Pt1 114.4(2) . . ?
C18 P1 Pt1 109.8(2) . . ?
C11 N1 C7 121.5(7) . . ?
C11 N1 Pt1 124.2(6) . . ?
C7 N1 Pt1 114.3(6) . . ?
C19 C18 C23 119.7(7) . . ?
C19 C18 P1 124.8(6) . . ?
C23 C18 P1 115.5(6) . . ?
C18 C19 C20 119.1(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 121.5(8) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.7(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.2(8) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C29 118.9(7) . . ?
C25 C24 P1 123.4(6) . . ?
C29 C24 P1 117.6(5) . . ?
C24 C25 C26 119.1(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 121.8(7) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 119.4(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 119.2(8) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C24 121.5(6) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
C17 C12 C13 118.1(7) . . ?
C17 C12 P1 120.2(6) . . ?
C13 C12 P1 121.5(5) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C15 121.6(8) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 119.2(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.7(7) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C2 C1 C6 115.2(7) . . ?
C2 C1 Pt1 129.9(6) . . ?
C6 C1 Pt1 114.7(6) . . ?
C5 C6 C1 122.2(9) . . ?
C5 C6 C7 121.6(8) . . ?
C1 C6 C7 116.1(7) . . ?
N1 C7 C8 118.9(10) . . ?
N1 C7 C6 114.4(7) . . ?
C8 C7 C6 126.7(9) . . ?
N1 C11 C10 119.8(10) . . ?
N1 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C9 C10 C11 119.6(11) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C8 C9 C10 120.0(9) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C9 C8 C7 120.2(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C4 C5 C6 120.7(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C2 119.9(10) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C1 C2 C3 122.3(8) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 P1 C18 C19 104.1(6) . . . . ?
C12 P1 C18 C19 -1.6(7) . . . . ?
Pt1 P1 C18 C19 -128.1(6) . . . . ?
C24 P1 C18 C23 -76.2(6) . . . . ?
C12 P1 C18 C23 178.1(5) . . . . ?
Pt1 P1 C18 C23 51.7(6) . . . . ?
C23 C18 C19 C20 -0.7(11) . . . . ?
P1 C18 C19 C20 179.0(6) . . . . ?
C18 C19 C20 C21 -0.6(12) . . . . ?
C19 C20 C21 C22 1.6(13) . . . . ?
C20 C21 C22 C23 -1.2(12) . . . . ?
C19 C18 C23 C22 1.2(11) . . . . ?
P1 C18 C23 C22 -178.6(6) . . . . ?
C21 C22 C23 C18 -0.2(12) . . . . ?
C12 P1 C24 C25 122.3(6) . . . . ?
C18 P1 C24 C25 9.2(7) . . . . ?
Pt1 P1 C24 C25 -113.0(6) . . . . ?
C12 P1 C24 C29 -56.0(6) . . . . ?
C18 P1 C24 C29 -169.1(5) . . . . ?
Pt1 P1 C24 C29 68.7(6) . . . . ?
C29 C24 C25 C26 -0.3(11) . . . . ?
P1 C24 C25 C26 -178.6(6) . . . . ?
C24 C25 C26 C27 1.7(13) . . . . ?
C25 C26 C27 C28 -2.6(14) . . . . ?
C26 C27 C28 C29 2.2(13) . . . . ?
C27 C28 C29 C24 -0.9(12) . . . . ?
C25 C24 C29 C28 -0.1(11) . . . . ?
P1 C24 C29 C28 178.3(6) . . . . ?
C24 P1 C12 C17 123.0(7) . . . . ?
C18 P1 C12 C17 -128.4(7) . . . . ?
Pt1 P1 C12 C17 -4.6(7) . . . . ?
C24 P1 C12 C13 -51.5(7) . . . . ?
C18 P1 C12 C13 57.0(7) . . . . ?
Pt1 P1 C12 C13 -179.2(6) . . . . ?
C17 C12 C13 C14 0.3(12) . . . . ?
P1 C12 C13 C14 175.0(7) . . . . ?
C12 C13 C14 C15 1.8(13) . . . . ?
C13 C14 C15 C16 -2.5(15) . . . . ?
C14 C15 C16 C17 1.0(14) . . . . ?
C15 C16 C17 C12 1.0(14) . . . . ?
C13 C12 C17 C16 -1.7(12) . . . . ?
P1 C12 C17 C16 -176.4(7) . . . . ?
C2 C1 C6 C5 -1.4(11) . . . . ?
Pt1 C1 C6 C5 174.6(6) . . . . ?
C2 C1 C6 C7 -179.9(7) . . . . ?
Pt1 C1 C6 C7 -3.8(9) . . . . ?
C11 N1 C7 C8 -1.9(12) . . . . ?
Pt1 N1 C7 C8 177.1(6) . . . . ?
C11 N1 C7 C6 178.1(7) . . . . ?
Pt1 N1 C7 C6 -2.8(9) . . . . ?
C5 C6 C7 N1 -174.0(7) . . . . ?
C1 C6 C7 N1 4.4(10) . . . . ?
C5 C6 C7 C8 6.0(13) . . . . ?
C1 C6 C7 C8 -175.6(8) . . . . ?
C7 N1 C11 C10 0.5(13) . . . . ?
Pt1 N1 C11 C10 -178.5(7) . . . . ?
N1 C11 C10 C9 0.9(15) . . . . ?
C11 C10 C9 C8 -0.8(17) . . . . ?
C10 C9 C8 C7 -0.7(16) . . . . ?
N1 C7 C8 C9 2.0(13) . . . . ?
C6 C7 C8 C9 -178.0(9) . . . . ?
C1 C6 C5 C4 0.4(13) . . . . ?
C7 C6 C5 C4 178.7(7) . . . . ?
C6 C5 C4 C3 1.8(13) . . . . ?
C5 C4 C3 C2 -2.9(13) . . . . ?
C6 C1 C2 C3 0.3(11) . . . . ?
Pt1 C1 C2 C3 -175.0(6) . . . . ?
C4 C3 C2 C1 1.8(13) . . . . ?
####################################################################### 
# 
# 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_khd358b
_database_code_depnum_ccdc_archive 'CCDC 1496283'
_audit_update_record             
;
2016-07-26 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H50 N3 P2 Pt2 S, F6 P, C H2 Cl2'
_chemical_formula_sum            'C64 H52 Cl2 F6 N3 P3 Pt2 S'
_chemical_formula_weight         1563.12

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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   20.818(4)
_cell_length_b                   10.720(2)
_cell_length_c                   27.890(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                90.00
_cell_volume                     6153(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10828
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2212
_exptl_absorpt_correction_T_max  0.7953
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32663
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_sigmaI/netI    0.2118
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10828
_reflns_number_gt                5178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10828
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_restrained_S_all      0.803
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.40100(3) 0.81853(5) 0.808188(17) 0.03780(15) Uani 1 1 d . . .
Pt2 Pt 0.60022(3) 0.54266(6) 0.745203(18) 0.04436(17) Uani 1 1 d . . .
S1 S 0.52666(17) 0.6833(4) 0.77747(12) 0.0516(9) Uani 1 1 d . . .
P1 P 0.44394(17) 0.9049(3) 0.87875(11) 0.0383(9) Uani 1 1 d . . .
P2 P 0.55740(18) 0.5905(4) 0.66942(12) 0.0465(10) Uani 1 1 d . . .
P3 P 0.2578(2) 0.5424(5) 0.96039(14) 0.0588(11) Uani 1 1 d . . .
Cl1 Cl 0.6158(10) 0.298(2) 0.5175(8) 0.429(12) Uani 1 1 d . . .
Cl2 Cl 0.5613(8) 0.0854(18) 0.5509(6) 0.372(9) Uani 1 1 d . . .
F1 F 0.3111(10) 0.605(2) 0.9897(8) 0.266(11) Uani 1 1 d . . .
F2 F 0.2049(8) 0.483(2) 0.9289(6) 0.222(9) Uani 1 1 d . . .
F3 F 0.2656(9) 0.4468(17) 0.9976(5) 0.208(8) Uani 1 1 d . . .
F4 F 0.2529(10) 0.6381(15) 0.9195(5) 0.193(7) Uani 1 1 d . . .
F5 F 0.3027(9) 0.474(2) 0.9339(6) 0.245(11) Uani 1 1 d . . .
F6 F 0.2146(11) 0.616(2) 0.9827(5) 0.299(15) Uani 1 1 d . . .
N1 N 0.3514(5) 0.7479(13) 0.7440(4) 0.051(3) Uani 1 1 d . . .
N2 N 0.6603(6) 0.5190(14) 0.8107(5) 0.073(2) Uani 1 1 d . . .
N3 N 0.4351(5) 0.6385(10) 0.8304(3) 0.042(3) Uani 1 1 d . . .
C1 C 0.3495(9) 0.6281(17) 0.7287(5) 0.077(6) Uani 1 1 d . . .
H1 H 0.3743 0.5705 0.7485 0.092 Uiso 1 1 calc R . .
C2 C 0.3147(9) 0.5846(18) 0.6872(6) 0.083(6) Uani 1 1 d . . .
H2 H 0.3147 0.5007 0.6788 0.100 Uiso 1 1 calc R . .
C3 C 0.2793(9) 0.672(2) 0.6582(6) 0.088(6) Uani 1 1 d . . .
H3 H 0.2542 0.6473 0.6293 0.106 Uiso 1 1 calc R . .
C4 C 0.2804(7) 0.7983(16) 0.6715(5) 0.066(5) Uani 1 1 d . . .
H4 H 0.2570 0.8574 0.6516 0.080 Uiso 1 1 calc R . .
C5 C 0.3184(7) 0.8340(16) 0.7162(5) 0.052(4) Uani 1 1 d . . .
C6 C 0.3229(7) 0.9589(17) 0.7332(4) 0.053(4) Uani 1 1 d . . .
C7 C 0.2948(8) 1.0648(18) 0.7080(5) 0.074(5) Uani 1 1 d . . .
H7 H 0.2697 1.0526 0.6778 0.089 Uiso 1 1 calc R . .
C8 C 0.3023(7) 1.1850(18) 0.7256(5) 0.062(4) Uani 1 1 d . . .
H8 H 0.2830 1.2523 0.7079 0.074 Uiso 1 1 calc R . .
C9 C 0.3385(7) 1.2013(14) 0.7691(5) 0.057(4) Uani 1 1 d . . .
H9 H 0.3444 1.2815 0.7817 0.069 Uiso 1 1 calc R . .
C10 C 0.3676(6) 1.1004(14) 0.7962(5) 0.049(4) Uani 1 1 d . . .
H10 H 0.3913 1.1163 0.8267 0.059 Uiso 1 1 calc R . .
C11 C 0.3627(6) 0.9758(14) 0.7794(4) 0.045(4) Uani 1 1 d . . .
C12 C 0.3838(6) 0.9790(13) 0.9093(4) 0.042(3) Uani 1 1 d . . .
C13 C 0.3906(7) 1.0873(13) 0.9362(5) 0.050(4) Uani 1 1 d . . .
H13 H 0.4292 1.1318 0.9378 0.060 Uiso 1 1 calc R . .
C14 C 0.3431(9) 1.1328(17) 0.9610(6) 0.082(6) Uani 1 1 d . . .
H14 H 0.3481 1.2102 0.9762 0.099 Uiso 1 1 calc R . .
C15 C 0.2886(8) 1.0632(18) 0.9631(5) 0.067(5) Uani 1 1 d . . .
H15 H 0.2586 1.0876 0.9828 0.081 Uiso 1 1 calc R . .
C16 C 0.2792(7) 0.9579(17) 0.9361(6) 0.068(4) Uani 1 1 d . . .
H16 H 0.2402 0.9149 0.9347 0.082 Uiso 1 1 calc R . .
C17 C 0.3251(7) 0.9137(14) 0.9109(5) 0.055(4) Uani 1 1 d . . .
H17 H 0.3179 0.8386 0.8943 0.065 Uiso 1 1 calc R . .
C18 C 0.5111(6) 1.0162(11) 0.8759(4) 0.035(3) Uani 1 1 d . . .
C19 C 0.5479(6) 1.0615(14) 0.9184(5) 0.059(4) Uani 1 1 d . . .
H19 H 0.5378 1.0390 0.9486 0.071 Uiso 1 1 calc R . .
C20 C 0.5980(7) 1.1379(15) 0.9147(5) 0.057(4) Uani 1 1 d . . .
H20 H 0.6228 1.1684 0.9428 0.068 Uiso 1 1 calc R . .
C21 C 0.6133(7) 1.1719(15) 0.8709(6) 0.066(4) Uani 1 1 d . . .
H21 H 0.6474 1.2272 0.8695 0.079 Uiso 1 1 calc R . .
C22 C 0.5795(7) 1.1263(15) 0.8290(6) 0.065(5) Uani 1 1 d . . .
H22 H 0.5908 1.1479 0.7991 0.078 Uiso 1 1 calc R . .
C23 C 0.5283(7) 1.0474(14) 0.8322(5) 0.055(4) Uani 1 1 d . . .
H23 H 0.5049 1.0146 0.8040 0.066 Uiso 1 1 calc R . .
C24 C 0.4813(6) 0.7940(12) 0.9242(5) 0.043(4) Uani 1 1 d . . .
C25 C 0.4562(7) 0.7637(13) 0.9670(4) 0.048(4) Uani 1 1 d . . .
H25 H 0.4179 0.8002 0.9737 0.058 Uiso 1 1 calc R . .
C26 C 0.4892(8) 0.6798(17) 0.9984(4) 0.066(5) Uani 1 1 d . . .
H26 H 0.4724 0.6581 1.0263 0.079 Uiso 1 1 calc R . .
C27 C 0.5477(8) 0.6252(14) 0.9897(5) 0.059(4) Uani 1 1 d . . .
H27 H 0.5695 0.5693 1.0120 0.071 Uiso 1 1 calc R . .
C28 C 0.5718(7) 0.6536(13) 0.9497(5) 0.053(4) Uani 1 1 d . . .
H28 H 0.6100 0.6160 0.9437 0.064 Uiso 1 1 calc R . .
C29 C 0.5407(7) 0.7380(13) 0.9170(4) 0.048(4) Uani 1 1 d . . .
H29 H 0.5591 0.7588 0.8896 0.058 Uiso 1 1 calc R . .
C30 C 0.4007(6) 0.5689(12) 0.8585(4) 0.043(3) Uani 1 1 d . . .
H30 H 0.3653 0.6052 0.8698 0.051 Uiso 1 1 calc R . .
C31 C 0.4157(6) 0.4499(15) 0.8707(5) 0.052(4) Uani 1 1 d . . .
H31 H 0.3918 0.4052 0.8905 0.062 Uiso 1 1 calc R . .
C32 C 0.4675(8) 0.3961(13) 0.8531(5) 0.058(4) Uani 1 1 d . . .
H32 H 0.4780 0.3132 0.8604 0.069 Uiso 1 1 calc R . .
C33 C 0.5036(6) 0.4627(13) 0.8250(5) 0.046(3) Uani 1 1 d . . .
H33 H 0.5390 0.4260 0.8139 0.056 Uiso 1 1 calc R . .
C34 C 0.4872(6) 0.5838(13) 0.8135(4) 0.043(3) Uani 1 1 d . . .
C35 C 0.6694(8) 0.5970(18) 0.8460(5) 0.073(2) Uani 1 1 d . . .
H35 H 0.6419 0.6658 0.8437 0.088 Uiso 1 1 calc R . .
C36 C 0.7164(7) 0.5900(17) 0.8880(5) 0.073(2) Uani 1 1 d . . .
H36 H 0.7204 0.6498 0.9124 0.088 Uiso 1 1 calc R . .
C37 C 0.7553(8) 0.4875(17) 0.8895(6) 0.073(2) Uani 1 1 d . . .
H37 H 0.7859 0.4737 0.9169 0.088 Uiso 1 1 calc R . .
C38 C 0.7510(8) 0.4068(17) 0.8531(5) 0.073(2) Uani 1 1 d . . .
H38 H 0.7801 0.3406 0.8542 0.088 Uiso 1 1 calc R . .
C39 C 0.7018(8) 0.4220(18) 0.8124(6) 0.073(2) Uani 1 1 d . . .
C40 C 0.6916(8) 0.3405(16) 0.7692(6) 0.073(2) Uani 1 1 d . . .
C41 C 0.7221(8) 0.2190(16) 0.7686(6) 0.073(2) Uani 1 1 d . . .
H41 H 0.7537 0.1929 0.7938 0.087 Uiso 1 1 calc R . .
C42 C 0.7027(7) 0.1464(16) 0.7305(6) 0.073(2) Uani 1 1 d . . .
H42 H 0.7182 0.0650 0.7312 0.087 Uiso 1 1 calc R . .
C43 C 0.6625(7) 0.1830(17) 0.6916(6) 0.073(2) Uani 1 1 d . . .
H43 H 0.6536 0.1309 0.6648 0.087 Uiso 1 1 calc R . .
C44 C 0.6324(7) 0.3060(16) 0.6914(6) 0.073(2) Uani 1 1 d . . .
H44 H 0.6042 0.3318 0.6641 0.087 Uiso 1 1 calc R . .
C45 C 0.6451(8) 0.3850(16) 0.7310(6) 0.073(2) Uani 1 1 d . . .
C46 C 0.5166(10) 0.7435(18) 0.6648(7) 0.089(2) Uani 1 1 d . . .
C47 C 0.4544(9) 0.7604(18) 0.6391(6) 0.089(2) Uani 1 1 d . . .
H47 H 0.4302 0.6938 0.6246 0.107 Uiso 1 1 calc R . .
C48 C 0.4286(9) 0.8895(18) 0.6362(7) 0.089(2) Uani 1 1 d . . .
H48 H 0.3879 0.9082 0.6189 0.107 Uiso 1 1 calc R . .
C49 C 0.4673(9) 0.9795(19) 0.6599(6) 0.089(2) Uani 1 1 d . . .
H49 H 0.4510 1.0604 0.6589 0.107 Uiso 1 1 calc R . .
C50 C 0.5260(9) 0.9613(19) 0.6844(6) 0.089(2) Uani 1 1 d . . .
H50 H 0.5483 1.0273 0.7009 0.107 Uiso 1 1 calc R . .
C51 C 0.5551(9) 0.8427(17) 0.6855(6) 0.089(2) Uani 1 1 d . . .
H51 H 0.5981 0.8306 0.6994 0.107 Uiso 1 1 calc R . .
C52 C 0.6154(6) 0.6124(14) 0.6274(5) 0.048(4) Uani 1 1 d . . .
C53 C 0.6023(7) 0.6952(16) 0.5880(5) 0.062(4) Uani 1 1 d . . .
H53 H 0.5642 0.7419 0.5841 0.075 Uiso 1 1 calc R . .
C54 C 0.6448(9) 0.7081(19) 0.5550(5) 0.080(6) Uani 1 1 d . . .
H54 H 0.6353 0.7615 0.5287 0.097 Uiso 1 1 calc R . .
C55 C 0.7023(10) 0.640(2) 0.5618(6) 0.087(7) Uani 1 1 d . . .
H55 H 0.7309 0.6489 0.5394 0.105 Uiso 1 1 calc R . .
C56 C 0.7186(9) 0.5608(19) 0.6000(7) 0.088(6) Uani 1 1 d . . .
H56 H 0.7576 0.5171 0.6042 0.105 Uiso 1 1 calc R . .
C57 C 0.6738(8) 0.5477(16) 0.6331(5) 0.063(4) Uani 1 1 d . . .
H57 H 0.6838 0.4943 0.6595 0.075 Uiso 1 1 calc R . .
C58 C 0.4978(7) 0.4809(14) 0.6401(5) 0.054(4) Uani 1 1 d . . .
C59 C 0.4618(8) 0.4125(16) 0.6701(6) 0.076(5) Uani 1 1 d . . .
H59 H 0.4684 0.4222 0.7037 0.091 Uiso 1 1 calc R . .
C60 C 0.4156(8) 0.3293(17) 0.6467(8) 0.085(6) Uani 1 1 d . . .
H60 H 0.3920 0.2814 0.6658 0.102 Uiso 1 1 calc R . .
C61 C 0.4037(9) 0.315(2) 0.6008(10) 0.108(8) Uani 1 1 d . . .
H61 H 0.3697 0.2638 0.5872 0.130 Uiso 1 1 calc R . .
C62 C 0.4405(12) 0.374(3) 0.5718(9) 0.145(11) Uani 1 1 d . . .
H62 H 0.4378 0.3523 0.5393 0.174 Uiso 1 1 calc R . .
C63 C 0.4825(9) 0.468(2) 0.5919(6) 0.103(7) Uani 1 1 d . . .
H63 H 0.5003 0.5225 0.5715 0.123 Uiso 1 1 calc R . .
C64 C 0.578(3) 0.143(5) 0.5004(12) 0.40(4) Uani 1 1 d . . .
H64A H 0.5386 0.1527 0.4771 0.474 Uiso 1 1 calc R . .
H64B H 0.6078 0.0894 0.4865 0.474 Uiso 1 1 calc R . .


_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 1.982(14) . ?
Pt1 N1 2.070(12) . ?
Pt1 N3 2.117(11) . ?
Pt1 P1 2.235(3) . ?
Pt2 C45 2.000(17) . ?
Pt2 N2 2.066(12) . ?
Pt2 P2 2.226(3) . ?
Pt2 S1 2.418(4) . ?
S1 C34 1.753(14) . ?
P1 C12 1.802(14) . ?
P1 C24 1.824(13) . ?
P1 C18 1.850(13) . ?
P2 C58 1.811(16) . ?
P2 C52 1.820(14) . ?
P2 C46 1.843(19) . ?
P3 F6 1.407(14) . ?
P3 F1 1.439(15) . ?
P3 F2 1.447(13) . ?
P3 F3 1.451(13) . ?
P3 F5 1.474(16) . ?
P3 F4 1.525(14) . ?
Cl1 C64 1.87(5) . ?
Cl2 C64 1.62(4) . ?
N1 C5 1.329(16) . ?
N1 C1 1.352(18) . ?
N2 C35 1.285(19) . ?
N2 C39 1.35(2) . ?
N3 C30 1.361(15) . ?
N3 C34 1.377(15) . ?
C1 C2 1.352(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.424(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.42(2) . ?
C6 C7 1.41(2) . ?
C6 C11 1.435(16) . ?
C7 C8 1.38(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.340(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.414(18) . ?
C10 H10 0.9300 . ?
C12 C13 1.379(17) . ?
C12 C17 1.414(18) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(19) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.361(17) . ?
C18 C19 1.396(15) . ?
C19 C20 1.343(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.359(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(19) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.414(18) . ?
C24 C29 1.415(18) . ?
C25 C26 1.366(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.41(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.327(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(17) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.344(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(17) . ?
C33 H33 0.9300 . ?
C35 C36 1.407(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.36(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.33(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.42(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.48(2) . ?
C40 C45 1.41(2) . ?
C40 C41 1.45(2) . ?
C41 C42 1.33(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.325(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.46(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.39(2) . ?
C44 H44 0.9300 . ?
C46 C47 1.39(2) . ?
C46 C51 1.40(2) . ?
C47 C48 1.48(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.36(2) . ?
C48 H48 0.9300 . ?
C49 C50 1.32(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.41(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.39(2) . ?
C52 C53 1.408(19) . ?
C53 C54 1.376(19) . ?
C53 H53 0.9300 . ?
C54 C55 1.39(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.37(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.41(2) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.342(19) . ?
C58 C59 1.41(2) . ?
C59 C60 1.40(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.28(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.35(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.40(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?

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 N1 81.0(5) . . ?
C11 Pt1 N3 172.2(4) . . ?
N1 Pt1 N3 91.2(4) . . ?
C11 Pt1 P1 95.0(4) . . ?
N1 Pt1 P1 173.5(3) . . ?
N3 Pt1 P1 92.8(3) . . ?
C45 Pt2 N2 80.4(6) . . ?
C45 Pt2 P2 97.9(5) . . ?
N2 Pt2 P2 165.7(4) . . ?
C45 Pt2 S1 160.4(5) . . ?
N2 Pt2 S1 94.6(4) . . ?
P2 Pt2 S1 91.41(13) . . ?
C34 S1 Pt2 102.2(5) . . ?
C12 P1 C24 102.4(6) . . ?
C12 P1 C18 108.6(6) . . ?
C24 P1 C18 101.8(6) . . ?
C12 P1 Pt1 112.6(4) . . ?
C24 P1 Pt1 114.4(4) . . ?
C18 P1 Pt1 115.7(4) . . ?
C58 P2 C52 105.6(6) . . ?
C58 P2 C46 105.5(8) . . ?
C52 P2 C46 100.6(8) . . ?
C58 P2 Pt2 115.3(5) . . ?
C52 P2 Pt2 115.6(5) . . ?
C46 P2 Pt2 112.7(6) . . ?
F6 P3 F1 88.9(14) . . ?
F6 P3 F2 92.0(13) . . ?
F1 P3 F2 177.1(13) . . ?
F6 P3 F3 95.0(11) . . ?
F1 P3 F3 85.9(11) . . ?
F2 P3 F3 96.8(12) . . ?
F6 P3 F5 175.3(12) . . ?
F1 P3 F5 91.2(13) . . ?
F2 P3 F5 87.6(11) . . ?
F3 P3 F5 89.7(11) . . ?
F6 P3 F4 88.9(11) . . ?
F1 P3 F4 94.0(12) . . ?
F2 P3 F4 83.3(10) . . ?
F3 P3 F4 176.0(11) . . ?
F5 P3 F4 86.3(10) . . ?
C5 N1 C1 119.2(14) . . ?
C5 N1 Pt1 113.4(11) . . ?
C1 N1 Pt1 127.4(10) . . ?
C35 N2 C39 117.0(15) . . ?
C35 N2 Pt2 126.7(13) . . ?
C39 N2 Pt2 115.2(12) . . ?
C30 N3 C34 118.3(11) . . ?
C30 N3 Pt1 119.1(8) . . ?
C34 N3 Pt1 122.3(9) . . ?
C2 C1 N1 125.7(16) . . ?
C2 C1 H1 117.1 . . ?
N1 C1 H1 117.1 . . ?
C1 C2 C3 116.0(17) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 H2 122.0 . . ?
C2 C3 C4 121.0(15) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.5(14) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C6 117.3(13) . . ?
N1 C5 C4 119.6(15) . . ?
C6 C5 C4 123.1(14) . . ?
C7 C6 C5 126.1(13) . . ?
C7 C6 C11 119.0(16) . . ?
C5 C6 C11 114.8(13) . . ?
C8 C7 C6 123.8(14) . . ?
C8 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
C9 C8 C7 117.5(15) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C10 121.7(15) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 123.0(12) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C6 114.9(13) . . ?
C10 C11 Pt1 131.7(9) . . ?
C6 C11 Pt1 113.5(11) . . ?
C13 C12 C17 114.6(13) . . ?
C13 C12 P1 127.4(11) . . ?
C17 C12 P1 117.5(10) . . ?
C14 C13 C12 123.3(15) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 119.4(16) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 118.8(15) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 121.7(16) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C12 121.7(15) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C23 C18 C19 119.3(13) . . ?
C23 C18 P1 120.0(10) . . ?
C19 C18 P1 120.5(10) . . ?
C20 C19 C18 118.7(14) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 121.5(14) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 121.0(14) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.1(14) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C18 C23 C22 121.4(13) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C29 117.8(12) . . ?
C25 C24 P1 124.2(10) . . ?
C29 C24 P1 117.9(10) . . ?
C26 C25 C24 118.5(13) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 122.0(13) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 119.7(13) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.7(14) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 121.2(13) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C31 C30 N3 122.9(13) . . ?
C31 C30 H30 118.5 . . ?
N3 C30 H30 118.5 . . ?
C30 C31 C32 118.1(14) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 120.9(13) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.4(13) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 N3 120.3(13) . . ?
C33 C34 S1 126.2(11) . . ?
N3 C34 S1 113.6(10) . . ?
N2 C35 C36 127.4(18) . . ?
N2 C35 H35 116.3 . . ?
C36 C35 H35 116.3 . . ?
C37 C36 C35 113.8(17) . . ?
C37 C36 H36 123.1 . . ?
C35 C36 H36 123.1 . . ?
C38 C37 C36 122.1(17) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 119.6(18) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
N2 C39 C38 119.9(16) . . ?
N2 C39 C40 114.5(15) . . ?
C38 C39 C40 125.5(17) . . ?
C45 C40 C41 123.1(16) . . ?
C45 C40 C39 114.4(15) . . ?
C41 C40 C39 122.1(15) . . ?
C42 C41 C40 117.0(16) . . ?
C42 C41 H41 121.5 . . ?
C40 C41 H41 121.5 . . ?
C43 C42 C41 124.0(18) . . ?
C43 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
C42 C43 C44 119.3(17) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 121.2(16) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C40 115.0(16) . . ?
C44 C45 Pt2 129.5(13) . . ?
C40 C45 Pt2 115.1(12) . . ?
C47 C46 C51 122.8(19) . . ?
C47 C46 P2 122.3(16) . . ?
C51 C46 P2 114.7(15) . . ?
C46 C47 C48 116.8(19) . . ?
C46 C47 H47 121.6 . . ?
C48 C47 H47 121.6 . . ?
C49 C48 C47 116.9(19) . . ?
C49 C48 H48 121.6 . . ?
C47 C48 H48 121.6 . . ?
C50 C49 C48 125(2) . . ?
C50 C49 H49 117.3 . . ?
C48 C49 H49 117.3 . . ?
C49 C50 C51 120(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 117.4(19) . . ?
C46 C51 H51 121.3 . . ?
C50 C51 H51 121.3 . . ?
C57 C52 C53 117.9(14) . . ?
C57 C52 P2 121.1(12) . . ?
C53 C52 P2 121.0(11) . . ?
C54 C53 C52 121.1(16) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.0(17) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 122.7(18) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C57 117.4(19) . . ?
C55 C56 H56 121.3 . . ?
C57 C56 H56 121.3 . . ?
C52 C57 C56 121.9(16) . . ?
C52 C57 H57 119.1 . . ?
C56 C57 H57 119.1 . . ?
C63 C58 C59 118.3(16) . . ?
C63 C58 P2 124.2(14) . . ?
C59 C58 P2 117.3(11) . . ?
C60 C59 C58 116.3(16) . . ?
C60 C59 H59 121.8 . . ?
C58 C59 H59 121.8 . . ?
C61 C60 C59 124(2) . . ?
C61 C60 H60 118.0 . . ?
C59 C60 H60 118.0 . . ?
C60 C61 C62 120(2) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 118(2) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C58 C63 C62 121(2) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
Cl2 C64 Cl1 105(3) . . ?
Cl2 C64 H64A 110.8 . . ?
Cl1 C64 H64A 110.8 . . ?
Cl2 C64 H64B 110.8 . . ?
Cl1 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C45 Pt2 S1 C34 3.6(15) . . . . ?
N2 Pt2 S1 C34 -70.6(6) . . . . ?
P2 Pt2 S1 C34 122.4(4) . . . . ?
C11 Pt1 P1 C12 58.3(6) . . . . ?
N1 Pt1 P1 C12 7(3) . . . . ?
N3 Pt1 P1 C12 -120.8(6) . . . . ?
C11 Pt1 P1 C24 174.6(6) . . . . ?
N1 Pt1 P1 C24 123(3) . . . . ?
N3 Pt1 P1 C24 -4.4(6) . . . . ?
C11 Pt1 P1 C18 -67.5(6) . . . . ?
N1 Pt1 P1 C18 -119(3) . . . . ?
N3 Pt1 P1 C18 113.5(5) . . . . ?
C45 Pt2 P2 C58 64.4(7) . . . . ?
N2 Pt2 P2 C58 146.6(19) . . . . ?
S1 Pt2 P2 C58 -98.4(5) . . . . ?
C45 Pt2 P2 C52 -59.5(7) . . . . ?
N2 Pt2 P2 C52 22.8(19) . . . . ?
S1 Pt2 P2 C52 137.7(5) . . . . ?
C45 Pt2 P2 C46 -174.4(8) . . . . ?
N2 Pt2 P2 C46 -92.1(19) . . . . ?
S1 Pt2 P2 C46 22.9(7) . . . . ?
C11 Pt1 N1 C5 -1.4(10) . . . . ?
N3 Pt1 N1 C5 178.3(10) . . . . ?
P1 Pt1 N1 C5 51(4) . . . . ?
C11 Pt1 N1 C1 178.9(14) . . . . ?
N3 Pt1 N1 C1 -1.4(14) . . . . ?
P1 Pt1 N1 C1 -129(3) . . . . ?
C45 Pt2 N2 C35 171.9(15) . . . . ?
P2 Pt2 N2 C35 87(2) . . . . ?
S1 Pt2 N2 C35 -27.1(13) . . . . ?
C45 Pt2 N2 C39 4.2(12) . . . . ?
P2 Pt2 N2 C39 -80(2) . . . . ?
S1 Pt2 N2 C39 165.2(11) . . . . ?
C11 Pt1 N3 C30 -91(4) . . . . ?
N1 Pt1 N3 C30 -93.3(9) . . . . ?
P1 Pt1 N3 C30 81.5(8) . . . . ?
C11 Pt1 N3 C34 82(4) . . . . ?
N1 Pt1 N3 C34 80.0(9) . . . . ?
P1 Pt1 N3 C34 -105.2(9) . . . . ?
C5 N1 C1 C2 -2(3) . . . . ?
Pt1 N1 C1 C2 177.6(13) . . . . ?
N1 C1 C2 C3 1(3) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C1 N1 C5 C6 -178.7(15) . . . . ?
Pt1 N1 C5 C6 1.5(16) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
Pt1 N1 C5 C4 -178.3(10) . . . . ?
C3 C4 C5 N1 0(2) . . . . ?
C3 C4 C5 C6 -179.9(16) . . . . ?
N1 C5 C6 C7 176.1(14) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
N1 C5 C6 C11 -0.8(19) . . . . ?
C4 C5 C6 C11 179.0(13) . . . . ?
C5 C6 C7 C8 -177.9(16) . . . . ?
C11 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C6 -3(2) . . . . ?
C9 C10 C11 Pt1 177.2(11) . . . . ?
C7 C6 C11 C10 2.4(19) . . . . ?
C5 C6 C11 C10 179.5(13) . . . . ?
C7 C6 C11 Pt1 -177.5(11) . . . . ?
C5 C6 C11 Pt1 -0.4(16) . . . . ?
N1 Pt1 C11 C10 -179.0(14) . . . . ?
N3 Pt1 C11 C10 179(46) . . . . ?
P1 Pt1 C11 C10 6.2(14) . . . . ?
N1 Pt1 C11 C6 0.9(9) . . . . ?
N3 Pt1 C11 C6 -1(4) . . . . ?
P1 Pt1 C11 C6 -173.9(9) . . . . ?
C24 P1 C12 C13 93.1(12) . . . . ?
C18 P1 C12 C13 -14.1(13) . . . . ?
Pt1 P1 C12 C13 -143.6(10) . . . . ?
C24 P1 C12 C17 -79.1(10) . . . . ?
C18 P1 C12 C17 173.8(9) . . . . ?
Pt1 P1 C12 C17 44.3(11) . . . . ?
C17 C12 C13 C14 -3(2) . . . . ?
P1 C12 C13 C14 -175.5(12) . . . . ?
C12 C13 C14 C15 6(2) . . . . ?
C13 C14 C15 C16 -8(2) . . . . ?
C14 C15 C16 C17 7(2) . . . . ?
C15 C16 C17 C12 -4(2) . . . . ?
C13 C12 C17 C16 1.9(19) . . . . ?
P1 C12 C17 C16 175.1(11) . . . . ?
C12 P1 C18 C23 -123.2(11) . . . . ?
C24 P1 C18 C23 129.2(11) . . . . ?
Pt1 P1 C18 C23 4.5(12) . . . . ?
C12 P1 C18 C19 61.8(12) . . . . ?
C24 P1 C18 C19 -45.7(12) . . . . ?
Pt1 P1 C18 C19 -170.4(9) . . . . ?
C23 C18 C19 C20 2(2) . . . . ?
P1 C18 C19 C20 177.2(11) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C19 C18 C23 C22 -3(2) . . . . ?
P1 C18 C23 C22 -177.6(11) . . . . ?
C21 C22 C23 C18 1(2) . . . . ?
C12 P1 C24 C25 11.4(13) . . . . ?
C18 P1 C24 C25 123.7(12) . . . . ?
Pt1 P1 C24 C25 -110.8(11) . . . . ?
C12 P1 C24 C29 -166.1(10) . . . . ?
C18 P1 C24 C29 -53.8(11) . . . . ?
Pt1 P1 C24 C29 71.8(11) . . . . ?
C29 C24 C25 C26 -1.9(19) . . . . ?
P1 C24 C25 C26 -179.4(11) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C27 C28 C29 C24 -2(2) . . . . ?
C25 C24 C29 C28 2.3(19) . . . . ?
P1 C24 C29 C28 180.0(10) . . . . ?
C34 N3 C30 C31 0.5(17) . . . . ?
Pt1 N3 C30 C31 174.1(10) . . . . ?
N3 C30 C31 C32 -1.2(19) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 N3 0.6(19) . . . . ?
C32 C33 C34 S1 -179.1(10) . . . . ?
C30 N3 C34 C33 -0.2(17) . . . . ?
Pt1 N3 C34 C33 -173.5(9) . . . . ?
C30 N3 C34 S1 179.6(8) . . . . ?
Pt1 N3 C34 S1 6.2(12) . . . . ?
Pt2 S1 C34 C33 9.1(12) . . . . ?
Pt2 S1 C34 N3 -170.6(8) . . . . ?
C39 N2 C35 C36 -3(2) . . . . ?
Pt2 N2 C35 C36 -170.7(12) . . . . ?
N2 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C38 4(2) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C35 N2 C39 C38 3(2) . . . . ?
Pt2 N2 C39 C38 171.6(11) . . . . ?
C35 N2 C39 C40 -176.0(14) . . . . ?
Pt2 N2 C39 C40 -7.1(18) . . . . ?
C37 C38 C39 N2 1(2) . . . . ?
C37 C38 C39 C40 179.3(16) . . . . ?
N2 C39 C40 C45 7(2) . . . . ?
C38 C39 C40 C45 -171.8(15) . . . . ?
N2 C39 C40 C41 -167.0(15) . . . . ?
C38 C39 C40 C41 14(3) . . . . ?
C45 C40 C41 C42 -2(2) . . . . ?
C39 C40 C41 C42 170.9(15) . . . . ?
C40 C41 C42 C43 7(2) . . . . ?
C41 C42 C43 C44 -6(2) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C40 4(2) . . . . ?
C43 C44 C45 Pt2 -168.2(12) . . . . ?
C41 C40 C45 C44 -3(2) . . . . ?
C39 C40 C45 C44 -176.4(14) . . . . ?
C41 C40 C45 Pt2 170.5(12) . . . . ?
C39 C40 C45 Pt2 -3.2(18) . . . . ?
N2 Pt2 C45 C44 171.7(17) . . . . ?
P2 Pt2 C45 C44 -22.7(16) . . . . ?
S1 Pt2 C45 C44 95(2) . . . . ?
N2 Pt2 C45 C40 -0.3(12) . . . . ?
P2 Pt2 C45 C40 165.3(11) . . . . ?
S1 Pt2 C45 C40 -77(2) . . . . ?
C58 P2 C46 C47 -5.0(17) . . . . ?
C52 P2 C46 C47 104.6(16) . . . . ?
Pt2 P2 C46 C47 -131.7(14) . . . . ?
C58 P2 C46 C51 -179.8(13) . . . . ?
C52 P2 C46 C51 -70.2(15) . . . . ?
Pt2 P2 C46 C51 53.5(15) . . . . ?
C51 C46 C47 C48 -3(3) . . . . ?
P2 C46 C47 C48 -177.0(13) . . . . ?
C46 C47 C48 C49 -2(3) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C48 C49 C50 C51 3(3) . . . . ?
C47 C46 C51 C50 7(3) . . . . ?
P2 C46 C51 C50 -178.2(13) . . . . ?
C49 C50 C51 C46 -7(3) . . . . ?
C58 P2 C52 C57 -98.2(12) . . . . ?
C46 P2 C52 C57 152.2(12) . . . . ?
Pt2 P2 C52 C57 30.6(13) . . . . ?
C58 P2 C52 C53 81.5(12) . . . . ?
C46 P2 C52 C53 -28.1(13) . . . . ?
Pt2 P2 C52 C53 -149.7(10) . . . . ?
C57 C52 C53 C54 2(2) . . . . ?
P2 C52 C53 C54 -177.3(12) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C53 C52 C57 C56 -2(2) . . . . ?
P2 C52 C57 C56 178.1(12) . . . . ?
C55 C56 C57 C52 0(2) . . . . ?
C52 P2 C58 C63 -28.0(17) . . . . ?
C46 P2 C58 C63 78.0(16) . . . . ?
Pt2 P2 C58 C63 -156.9(14) . . . . ?
C52 P2 C58 C59 157.2(12) . . . . ?
C46 P2 C58 C59 -96.8(13) . . . . ?
Pt2 P2 C58 C59 28.3(13) . . . . ?
C63 C58 C59 C60 4(2) . . . . ?
P2 C58 C59 C60 179.4(12) . . . . ?
C58 C59 C60 C61 -2(3) . . . . ?
C59 C60 C61 C62 6(4) . . . . ?
C60 C61 C62 C63 -12(4) . . . . ?
C59 C58 C63 C62 -11(3) . . . . ?
P2 C58 C63 C62 174.1(17) . . . . ?
C61 C62 C63 C58 15(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.998
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.156
