# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1525427'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_date             2016-12-12T13:50:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C42.67 H47.33 Cl1.33 N2 P2 Pt S2'
_chemical_formula_sum            'C42.67 H47.33 Cl1.33 N2 P2 Pt S2'
_chemical_formula_weight         956.57

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

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

_cell_length_a                   9.3890(2)
_cell_length_b                   18.2765(7)
_cell_length_c                   19.0399(7)
_cell_angle_alpha                98.6030(10)
_cell_angle_beta                 103.088(2)
_cell_angle_gamma                96.530(2)
_cell_volume                     3109.36(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    4290
_cell_measurement_theta_min      2.254
_cell_measurement_theta_max      25.681
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440

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

_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.2082
_exptl_absorpt_correction_T_max  0.2597
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.608

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.016319
_diffrn_orient_matrix_ub_12      -0.035172
_diffrn_orient_matrix_ub_13      -0.047652
_diffrn_orient_matrix_ub_21      0.018037
_diffrn_orient_matrix_ub_22      0.043413
_diffrn_orient_matrix_ub_23      -0.024845
_diffrn_orient_matrix_ub_31      0.107949
_diffrn_orient_matrix_ub_32      -0.003773
_diffrn_orient_matrix_ub_33      0.010877
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_number            45192
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             11781
_reflns_number_gt                9526
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+1.5896P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11781
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.04
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.811
_refine_diff_density_min         -2.07
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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'
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'
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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.54617(2) 0.61641(2) 0.85585(2) 0.03866(8) Uani 1 1 d . . . . .
Pt2 Pt 0.5 0 0.5 0.04533(9) Uani 1 2 d S . P . .
P1 P 0.67109(14) 0.54490(7) 0.78802(7) 0.0452(3) Uani 1 1 d . . . . .
P2 P 0.41175(15) 0.69190(8) 0.91490(8) 0.0511(3) Uani 1 1 d . . . . .
P3 P 0.72507(14) 0.05984(9) 0.57193(7) 0.0505(3) Uani 1 1 d . . . . .
S1 S 1.11709(15) 1.10500(7) 0.84271(7) 0.0509(3) Uani 1 1 d . . . . .
N1 N 1.1646(4) 1.0159(2) 0.7325(2) 0.0474(10) Uani 1 1 d . . . . .
C1 C 0.6795(5) 0.7062(3) 0.8449(3) 0.0437(11) Uani 1 1 d . . . . .
C2 C 0.7571(5) 0.7580(3) 0.8356(3) 0.0464(12) Uani 1 1 d . . . . .
C3 C 0.8463(5) 0.8232(3) 0.8256(3) 0.0445(11) Uani 1 1 d . . . . .
C4 C 0.9351(6) 0.8180(3) 0.7758(3) 0.0548(14) Uani 1 1 d . . . . .
H4 H 0.9381 0.7713 0.7496 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0187(6) 0.8803(3) 0.7645(3) 0.0530(13) Uani 1 1 d . . . . .
H5 H 1.0759 0.8748 0.7305 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8475(6) 0.8949(3) 0.8638(3) 0.0550(14) Uani 1 1 d . . . . .
H6 H 0.79 0.9009 0.8975 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9314(6) 0.9564(3) 0.8527(3) 0.0538(13) Uani 1 1 d . . . . .
H7 H 0.93 1.0032 0.8793 0.065 Uiso 1 1 calc R U . . .
C8 C 1.0187(5) 0.9508(3) 0.8028(3) 0.0425(11) Uani 1 1 d . . . . .
C9 C 1.1021(5) 1.0168(3) 0.7880(3) 0.0410(11) Uani 1 1 d . . . . .
C10 C 1.2151(5) 1.1435(3) 0.7867(3) 0.0434(11) Uani 1 1 d . . . . .
C11 C 1.2735(6) 1.2182(3) 0.7918(3) 0.0537(13) Uani 1 1 d . . . . .
H11 H 1.2667 1.2548 0.83 0.064 Uiso 1 1 calc R U . . .
C12 C 1.3417(6) 1.2362(3) 0.7384(3) 0.0602(15) Uani 1 1 d . . . . .
H12 H 1.381 1.2857 0.7404 0.072 Uiso 1 1 calc R U . . .
C13 C 1.3524(6) 1.1813(3) 0.6817(3) 0.0611(15) Uani 1 1 d . . . . .
H13 H 1.398 1.1951 0.6461 0.073 Uiso 1 1 calc R U . . .
C14 C 1.2977(6) 1.1072(3) 0.6766(3) 0.0536(13) Uani 1 1 d . . . . .
H14 H 1.3062 1.0709 0.6386 0.064 Uiso 1 1 calc R U . . .
C15 C 1.2281(5) 1.0881(3) 0.7310(3) 0.0436(11) Uani 1 1 d . . . . .
C16 C 0.4098(5) 0.5269(3) 0.8639(3) 0.0448(11) Uani 1 1 d . . . . .
C17 C 0.3245(5) 0.4764(3) 0.8695(3) 0.0458(12) Uani 1 1 d . . . . .
C18 C 0.2213(5) 0.4166(3) 0.8810(3) 0.0435(11) Uani 1 1 d . . . . .
C19 C 0.2452(6) 0.3899(3) 0.9468(3) 0.0487(12) Uani 1 1 d . . . . .
H19 H 0.329 0.4108 0.984 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0942(5) 0.3839(3) 0.8265(3) 0.0474(12) Uani 1 1 d . . . . .
H20 H 0.0756 0.4004 0.7819 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1474(6) 0.3331(3) 0.9580(3) 0.0493(12) Uani 1 1 d . . . . .
H21 H 0.1664 0.3163 1.0025 0.059 Uiso 1 1 calc R U . . .
C22 C -0.0045(6) 0.3275(3) 0.8380(3) 0.0508(13) Uani 1 1 d . . . . .
H22 H -0.0893 0.307 0.8013 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0219(5) 0.3008(3) 0.9040(3) 0.0444(11) Uani 1 1 d . . . . .
C24 C -0.0814(6) 0.2387(3) 0.9141(3) 0.0453(12) Uani 1 1 d . . . . .
C31 C 0.6684(7) 0.5743(4) 0.7014(3) 0.0642(16) Uani 1 1 d . . . . .
H31A H 0.7166 0.6258 0.7105 0.077 Uiso 1 1 calc R U . . .
H31B H 0.7244 0.5436 0.6751 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5132(8) 0.5681(4) 0.6542(4) 0.085(2) Uani 1 1 d . . . . .
H32A H 0.5174 0.5842 0.6088 0.127 Uiso 1 1 calc R U . . .
H32B H 0.4658 0.5169 0.6441 0.127 Uiso 1 1 calc R U . . .
H32C H 0.458 0.5991 0.6795 0.127 Uiso 1 1 calc R U . . .
C33 C 0.8674(6) 0.5526(3) 0.8305(3) 0.0617(16) Uani 1 1 d . . . . .
H33A H 0.915 0.5285 0.7951 0.074 Uiso 1 1 calc R U . . .
H33B H 0.9102 0.6052 0.8432 0.074 Uiso 1 1 calc R U . . .
C34 C 0.9008(7) 0.5178(4) 0.8991(4) 0.0744(19) Uani 1 1 d . . . . .
H34A H 1.0059 0.5238 0.9186 0.112 Uiso 1 1 calc R U . . .
H34B H 0.8563 0.5421 0.935 0.112 Uiso 1 1 calc R U . . .
H34C H 0.8611 0.4654 0.8868 0.112 Uiso 1 1 calc R U . . .
C35 C 0.6012(6) 0.4444(3) 0.7640(3) 0.0514(13) Uani 1 1 d . . . . .
H35A H 0.6136 0.4242 0.809 0.062 Uiso 1 1 calc R U . . .
H35B H 0.4959 0.4379 0.7417 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6737(7) 0.3979(3) 0.7122(3) 0.0674(16) Uani 1 1 d . . . . .
H36A H 0.6293 0.3464 0.7032 0.101 Uiso 1 1 calc R U . . .
H36B H 0.6595 0.416 0.6666 0.101 Uiso 1 1 calc R U . . .
H36C H 0.7776 0.4023 0.7342 0.101 Uiso 1 1 calc R U . . .
C37 C 0.4667(8) 0.7911(4) 0.9271(4) 0.0768(19) Uani 1 1 d . . . . .
H37A H 0.4831 0.8033 0.8815 0.092 Uiso 1 1 calc R U . . .
H37B H 0.386 0.816 0.9378 0.092 Uiso 1 1 calc R U . . .
C38 C 0.6070(7) 0.8223(4) 0.9886(4) 0.0798(19) Uani 1 1 d . . . . .
H38A H 0.6291 0.8755 0.9918 0.12 Uiso 1 1 calc R U . . .
H38B H 0.5911 0.8119 1.0344 0.12 Uiso 1 1 calc R U . . .
H38C H 0.6883 0.7992 0.978 0.12 Uiso 1 1 calc R U . . .
C39 C 0.4029(12) 0.6831(5) 1.0096(5) 0.122(3) Uani 1 1 d . . . . .
H39A H 0.504 0.6908 1.0392 0.146 Uiso 1 1 calc R U . . .
H39B H 0.3568 0.7243 1.028 0.146 Uiso 1 1 calc R U . . .
C40 C 0.3300(10) 0.6173(5) 1.0234(4) 0.102(3) Uani 1 1 d . . . . .
H40A H 0.336 0.6222 1.0749 0.153 Uiso 1 1 calc R U . . .
H40B H 0.2281 0.6093 0.9967 0.153 Uiso 1 1 calc R U . . .
H40C H 0.3761 0.5756 1.008 0.153 Uiso 1 1 calc R U . . .
C41 C 0.2226(7) 0.6747(5) 0.8639(5) 0.095(2) Uani 1 1 d . . . . .
H41A H 0.1817 0.6229 0.8616 0.114 Uiso 1 1 calc R U . . .
H41B H 0.1662 0.7064 0.8887 0.114 Uiso 1 1 calc R U . . .
C42 C 0.2088(8) 0.6903(5) 0.7866(4) 0.095(2) Uani 1 1 d . . . . .
H42A H 0.1064 0.6806 0.7604 0.143 Uiso 1 1 calc R U . . .
H42B H 0.2478 0.7417 0.7889 0.143 Uiso 1 1 calc R U . . .
H42C H 0.2633 0.6583 0.7618 0.143 Uiso 1 1 calc R U . . .
C43 C 0.5767(5) -0.0975(3) 0.5072(3) 0.0494(13) Uani 1 1 d . . . . .
C44 C 0.6236(6) -0.1541(4) 0.5132(3) 0.0586(15) Uani 1 1 d . . . . .
C45 C 0.6806(6) -0.2231(3) 0.5234(3) 0.0547(13) Uani 1 1 d . . . . .
C46 C 0.8211(6) -0.2215(4) 0.5708(3) 0.0640(15) Uani 1 1 d . . . . .
H46 H 0.8776 -0.1756 0.5944 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6006(6) -0.2933(3) 0.4893(3) 0.0568(14) Uani 1 1 d . . . . .
H47 H 0.5076 -0.2963 0.458 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8758(6) -0.2863(3) 0.5825(3) 0.0579(14) Uani 1 1 d . . . . .
H48 H 0.9691 -0.2835 0.6134 0.069 Uiso 1 1 calc R U . . .
C49 C 0.6560(6) -0.3580(3) 0.5010(3) 0.0579(14) Uani 1 1 d . . . . .
H49 H 0.601 -0.4041 0.4767 0.07 Uiso 1 1 calc R U . . .
C50 C 0.7950(6) -0.3555(3) 0.5492(3) 0.0521(13) Uani 1 1 d . . . . .
C51 C 0.8536(6) -0.4232(4) 0.5634(3) 0.0495(13) Uani 1 1 d . . . . .
C58 C 0.8698(6) 0.0519(4) 0.5233(3) 0.0655(16) Uani 1 1 d . . . . .
H58A H 0.9644 0.0738 0.5567 0.079 Uiso 1 1 calc R U . . .
H58B H 0.8732 -0.0007 0.5074 0.079 Uiso 1 1 calc R U . . .
C59 C 0.8474(8) 0.0902(4) 0.4570(4) 0.088(2) Uani 1 1 d . . . . .
H59A H 0.9268 0.0842 0.4335 0.133 Uiso 1 1 calc R U . . .
H59B H 0.755 0.0681 0.4231 0.133 Uiso 1 1 calc R U . . .
H59C H 0.8462 0.1426 0.4724 0.133 Uiso 1 1 calc R U . . .
C60 C 0.7856(7) 0.0187(4) 0.6525(3) 0.0731(18) Uani 1 1 d . . . . .
H60A H 0.7935 -0.0335 0.6373 0.088 Uiso 1 1 calc R U . . .
H60B H 0.8828 0.0444 0.68 0.088 Uiso 1 1 calc R U . . .
C61 C 0.6801(9) 0.0237(5) 0.7008(4) 0.102(3) Uani 1 1 d . . . . .
H61A H 0.7152 0.0015 0.7428 0.153 Uiso 1 1 calc R U . . .
H61B H 0.6734 0.0754 0.7166 0.153 Uiso 1 1 calc R U . . .
H61C H 0.5842 -0.0024 0.674 0.153 Uiso 1 1 calc R U . . .
C62 C 0.7388(6) 0.1599(3) 0.6063(3) 0.0643(15) Uani 1 1 d . . . . .
H62A H 0.7223 0.1857 0.5648 0.077 Uiso 1 1 calc R U . . .
H62B H 0.6604 0.1674 0.631 0.077 Uiso 1 1 calc R U . . .
C63 C 0.8861(8) 0.1958(4) 0.6589(4) 0.087(2) Uani 1 1 d . . . . .
H63A H 0.8843 0.2481 0.6743 0.131 Uiso 1 1 calc R U . . .
H63B H 0.9025 0.1718 0.701 0.131 Uiso 1 1 calc R U . . .
H63C H 0.9644 0.1901 0.6347 0.131 Uiso 1 1 calc R U . . .
C64 C 0.4834(9) 0.8079(5) 0.6782(4) 0.109(3) Uani 1 1 d . . . . .
H64A H 0.5493 0.7817 0.7089 0.131 Uiso 1 1 calc R U . . .
H64B H 0.5393 0.8328 0.6492 0.131 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3365(3) 0.74247(15) 0.61907(14) 0.1251(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4192(3) 0.87379(14) 0.73296(15) 0.1237(8) Uani 1 1 d . . . . .
N2A N -0.1999(11) 0.2104(5) 0.8708(6) 0.050(2) Uani 0.694(8) 1 d . . P A 1
S2A S -0.0327(3) 0.19467(16) 0.99329(17) 0.0470(8) Uani 0.694(8) 1 d . . P A 1
C30A C -0.1953(15) 0.1311(7) 0.9571(10) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
C29A C -0.2498(11) 0.0709(6) 0.9860(5) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H29A H -0.1993 0.0592 1.0299 0.07 Uiso 0.694(8) 1 calc R U P A 1
C28A C -0.3851(12) 0.0292(6) 0.9448(6) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H28A H -0.4239 -0.0126 0.9607 0.07 Uiso 0.694(8) 1 calc R U P A 1
C27A C -0.4632(10) 0.0485(5) 0.8804(6) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H27A H -0.5537 0.0201 0.8549 0.07 Uiso 0.694(8) 1 calc R U P A 1
C26A C -0.4084(10) 0.1091(5) 0.8542(5) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
H26A H -0.4616 0.1226 0.8118 0.07 Uiso 0.694(8) 1 calc R U P A 1
C25A C -0.2715(18) 0.1497(8) 0.8926(11) 0.0579(13) Uani 0.694(8) 1 d . . P A 1
N2B N -0.065(2) 0.2081(12) 0.9629(14) 0.050(5) Uani 0.306(8) 1 d . . P A 2
S2B S -0.2525(8) 0.2033(4) 0.8381(4) 0.0529(19) Uani 0.306(8) 1 d . . P A 2
C25B C -0.178(3) 0.1463(13) 0.9571(17) 0.043(2) Uani 0.306(8) 1 d . . P A 2
C26B C -0.185(2) 0.0982(10) 1.0040(10) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H26B H -0.114 0.1036 1.0482 0.052 Uiso 0.306(8) 1 calc R U P A 2
C27B C -0.303(2) 0.0403(11) 0.9824(10) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H27B H -0.3083 0.0061 1.0138 0.052 Uiso 0.306(8) 1 calc R U P A 2
C28B C -0.418(2) 0.0281(12) 0.9170(11) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H28B H -0.4967 -0.0109 0.9069 0.052 Uiso 0.306(8) 1 calc R U P A 2
C29B C -0.407(2) 0.0765(11) 0.8694(10) 0.043(2) Uani 0.306(8) 1 d . . P A 2
H29B H -0.4768 0.0691 0.8246 0.052 Uiso 0.306(8) 1 calc R U P A 2
C30B C -0.291(4) 0.1382(16) 0.888(2) 0.043(2) Uani 0.306(8) 1 d . . P A 2
N3A N 0.9744(13) -0.4279(9) 0.6138(9) 0.051(3) Uani 0.679(8) 1 d . . P B 1
S3A S 0.7672(5) -0.5149(2) 0.5150(2) 0.0563(10) Uani 0.679(8) 1 d . . P B 1
C57A C 0.9077(11) -0.5539(5) 0.5633(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
C56A C 0.9316(10) -0.6288(5) 0.5558(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H56A H 0.8643 -0.6666 0.5226 0.071 Uiso 0.679(8) 1 calc R U P B 1
C55A C 1.0583(10) -0.6438(6) 0.5994(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H55A H 1.08 -0.6923 0.5931 0.071 Uiso 0.679(8) 1 calc R U P B 1
C54A C 1.1541(10) -0.5901(5) 0.6517(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H54A H 1.2365 -0.6036 0.6813 0.071 Uiso 0.679(8) 1 calc R U P B 1
C53A C 1.1315(10) -0.5156(5) 0.6619(5) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
H53A H 1.1952 -0.4791 0.6983 0.071 Uiso 0.679(8) 1 calc R U P B 1
C52A C 1.0072(12) -0.4985(6) 0.6143(6) 0.0591(12) Uani 0.679(8) 1 d . . P B 1
N3B N 0.782(4) -0.4809(16) 0.5281(17) 0.068(8) Uani 0.321(8) 1 d . . P B 2
S3B S 1.0283(11) -0.4146(7) 0.6215(7) 0.059(2) Uani 0.321(8) 1 d . . P B 2
C52B C 0.8713(18) -0.5376(7) 0.5545(9) 0.070(3) Uani 0.321(8) 1 d G . P B 2
C53B C 0.8273(14) -0.6145(8) 0.5333(7) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H53B H 0.7383 -0.6333 0.4989 0.084 Uiso 0.321(8) 1 calc R U P B 2
C54B C 0.9162(16) -0.6633(6) 0.5636(8) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H54B H 0.8868 -0.7148 0.5495 0.084 Uiso 0.321(8) 1 calc R U P B 2
C55B C 1.0492(16) -0.6353(8) 0.6151(7) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H55B H 1.1087 -0.6679 0.6354 0.084 Uiso 0.321(8) 1 calc R U P B 2
C56B C 1.0932(15) -0.5583(9) 0.6363(7) 0.070(3) Uani 0.321(8) 1 d G . P B 2
H56B H 1.1822 -0.5396 0.6707 0.084 Uiso 0.321(8) 1 calc R U P B 2
C57B C 1.004(2) -0.5095(6) 0.6060(10) 0.070(3) Uani 0.321(8) 1 d G . P B 2



#----------------------------------------------------------------------------#
#                   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 C16 2.007(5) . ?
Pt1 C1 2.013(5) . ?
Pt1 P1 2.2982(13) . ?
Pt1 P2 2.3097(14) . ?
Pt2 C43 2.008(6) . ?
Pt2 C43 2.008(6) 2_656 ?
Pt2 P3 2.2919(13) 2_656 ?
Pt2 P3 2.2919(13) . ?
P1 C31 1.805(5) . ?
P1 C33 1.818(5) . ?
P1 C35 1.831(5) . ?
P2 C41 1.788(7) . ?
P2 C37 1.793(7) . ?
P2 C39 1.854(8) . ?
P3 C60 1.813(6) . ?
P3 C58 1.816(5) . ?
P3 C62 1.828(6) . ?
S1 C10 1.732(5) . ?
S1 C9 1.756(5) . ?
N1 C9 1.319(6) . ?
N1 C15 1.391(6) . ?
C1 C2 1.189(7) . ?
C2 C3 1.439(7) . ?
C3 C4 1.396(7) . ?
C3 C6 1.398(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.93 . ?
C5 C8 1.381(7) . ?
C5 H5 0.93 . ?
C6 C7 1.370(7) . ?
C6 H6 0.93 . ?
C7 C8 1.388(7) . ?
C7 H7 0.93 . ?
C8 C9 1.461(6) . ?
C10 C15 1.390(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.376(8) . ?
C11 H11 0.93 . ?
C12 C13 1.391(8) . ?
C12 H12 0.93 . ?
C13 C14 1.373(8) . ?
C13 H13 0.93 . ?
C14 C15 1.409(7) . ?
C14 H14 0.93 . ?
C16 C17 1.186(7) . ?
C17 C18 1.451(6) . ?
C18 C19 1.393(7) . ?
C18 C20 1.395(7) . ?
C19 C21 1.381(7) . ?
C19 H19 0.93 . ?
C20 C22 1.383(7) . ?
C20 H20 0.93 . ?
C21 C23 1.380(7) . ?
C21 H21 0.93 . ?
C22 C23 1.397(7) . ?
C22 H22 0.93 . ?
C23 C24 1.471(7) . ?
C24 N2B 1.15(3) . ?
C24 N2A 1.229(12) . ?
C24 S2A 1.807(6) . ?
C24 S2B 1.877(9) . ?
C31 C32 1.511(9) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 C34 1.522(9) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 C36 1.531(7) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C38 1.537(9) . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 C40 1.404(10) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 C42 1.521(11) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 C44 1.181(8) . ?
C44 C45 1.447(8) . ?
C45 C47 1.394(8) . ?
C45 C46 1.414(7) . ?
C46 C48 1.373(8) . ?
C46 H46 0.93 . ?
C47 C49 1.374(8) . ?
C47 H47 0.93 . ?
C48 C50 1.379(8) . ?
C48 H48 0.93 . ?
C49 C50 1.406(7) . ?
C49 H49 0.93 . ?
C50 C51 1.446(8) . ?
C51 N3B 1.20(3) . ?
C51 N3A 1.330(16) . ?
C51 S3B 1.734(11) . ?
C51 S3A 1.791(6) . ?
C58 C59 1.519(9) . ?
C58 H58A 0.97 . ?
C58 H58B 0.97 . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C60 C61 1.498(9) . ?
C60 H60A 0.97 . ?
C60 H60B 0.97 . ?
C61 H61A 0.96 . ?
C61 H61B 0.96 . ?
C61 H61C 0.96 . ?
C62 C63 1.522(8) . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 Cl2 1.726(8) . ?
C64 Cl1 1.765(8) . ?
C64 H64A 0.97 . ?
C64 H64B 0.97 . ?
N2A C25A 1.395(15) . ?
S2A C30A 1.742(12) . ?
C30A C25A 1.38(3) . ?
C30A C29A 1.399(14) . ?
C29A C28A 1.400(13) . ?
C29A H29A 0.93 . ?
C28A C27A 1.395(13) . ?
C28A H28A 0.93 . ?
C27A C26A 1.376(12) . ?
C27A H27A 0.93 . ?
C26A C25A 1.391(16) . ?
C26A H26A 0.93 . ?
N2B C25B 1.43(3) . ?
S2B C30B 1.69(3) . ?
C25B C26B 1.35(3) . ?
C25B C30B 1.46(6) . ?
C26B C27B 1.39(2) . ?
C26B H26B 0.93 . ?
C27B C28B 1.42(3) . ?
C27B H27B 0.93 . ?
C28B C29B 1.37(3) . ?
C28B H28B 0.93 . ?
C29B C30B 1.42(3) . ?
C29B H29B 0.93 . ?
N3A C52A 1.36(2) . ?
S3A C57A 1.718(10) . ?
C57A C52A 1.385(13) . ?
C57A C56A 1.404(13) . ?
C56A C55A 1.369(13) . ?
C56A H56A 0.93 . ?
C55A C54A 1.365(13) . ?
C55A H55A 0.93 . ?
C54A C53A 1.394(13) . ?
C54A H54A 0.93 . ?
C53A C52A 1.403(12) . ?
C53A H53A 0.93 . ?
N3B C52B 1.48(3) . ?
S3B C57B 1.696(17) . ?
C52B C53B 1.39 . ?
C52B C57B 1.39 . ?
C53B C54B 1.39 . ?
C53B H53B 0.93 . ?
C54B C55B 1.39 . ?
C54B H54B 0.93 . ?
C55B C56B 1.39 . ?
C55B H55B 0.93 . ?
C56B C57B 1.39 . ?
C56B H56B 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
C16 Pt1 C1 178.38(19) . . ?
C16 Pt1 P1 92.91(14) . . ?
C1 Pt1 P1 86.82(15) . . ?
C16 Pt1 P2 88.64(15) . . ?
C1 Pt1 P2 91.50(15) . . ?
P1 Pt1 P2 175.06(5) . . ?
C43 Pt2 C43 180.0(3) . 2_656 ?
C43 Pt2 P3 91.92(15) . 2_656 ?
C43 Pt2 P3 88.08(15) 2_656 2_656 ?
C43 Pt2 P3 88.08(15) . . ?
C43 Pt2 P3 91.92(15) 2_656 . ?
P3 Pt2 P3 180 2_656 . ?
C31 P1 C33 103.3(3) . . ?
C31 P1 C35 104.8(3) . . ?
C33 P1 C35 105.7(3) . . ?
C31 P1 Pt1 111.7(2) . . ?
C33 P1 Pt1 114.0(2) . . ?
C35 P1 Pt1 116.14(17) . . ?
C41 P2 C37 105.3(4) . . ?
C41 P2 C39 104.3(4) . . ?
C37 P2 C39 100.0(4) . . ?
C41 P2 Pt1 109.5(3) . . ?
C37 P2 Pt1 116.9(2) . . ?
C39 P2 Pt1 119.2(3) . . ?
C60 P3 C58 104.7(3) . . ?
C60 P3 C62 105.4(3) . . ?
C58 P3 C62 105.4(3) . . ?
C60 P3 Pt2 112.4(2) . . ?
C58 P3 Pt2 111.3(2) . . ?
C62 P3 Pt2 116.63(19) . . ?
C10 S1 C9 88.8(2) . . ?
C9 N1 C15 110.0(4) . . ?
C2 C1 Pt1 177.4(4) . . ?
C1 C2 C3 177.1(6) . . ?
C4 C3 C6 116.4(4) . . ?
C4 C3 C2 121.3(5) . . ?
C6 C3 C2 122.3(5) . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 H4 119 . . ?
C3 C4 H4 119 . . ?
C4 C5 C8 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C8 C5 H5 119.5 . . ?
C7 C6 C3 121.5(5) . . ?
C7 C6 H6 119.3 . . ?
C3 C6 H6 119.3 . . ?
C6 C7 C8 121.7(5) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C5 C8 C7 117.6(4) . . ?
C5 C8 C9 120.5(4) . . ?
C7 C8 C9 121.8(5) . . ?
N1 C9 C8 123.9(4) . . ?
N1 C9 S1 115.5(4) . . ?
C8 C9 S1 120.5(4) . . ?
C15 C10 C11 121.6(5) . . ?
C15 C10 S1 110.1(4) . . ?
C11 C10 S1 128.3(4) . . ?
C12 C11 C10 117.9(5) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 121.9(5) . . ?
C14 C13 H13 119 . . ?
C12 C13 H13 119 . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C10 C15 N1 115.6(4) . . ?
C10 C15 C14 119.9(5) . . ?
N1 C15 C14 124.4(5) . . ?
C17 C16 Pt1 176.7(5) . . ?
C16 C17 C18 176.5(5) . . ?
C19 C18 C20 117.5(4) . . ?
C19 C18 C17 121.2(5) . . ?
C20 C18 C17 121.3(5) . . ?
C21 C19 C18 121.5(5) . . ?
C21 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C22 C20 C18 121.1(5) . . ?
C22 C20 H20 119.5 . . ?
C18 C20 H20 119.5 . . ?
C23 C21 C19 120.8(5) . . ?
C23 C21 H21 119.6 . . ?
C19 C21 H21 119.6 . . ?
C20 C22 C23 120.7(5) . . ?
C20 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C21 C23 C22 118.4(4) . . ?
C21 C23 C24 121.7(5) . . ?
C22 C23 C24 119.9(5) . . ?
N2B C24 C23 126.1(11) . . ?
N2A C24 C23 125.6(6) . . ?
N2A C24 S2A 114.7(5) . . ?
C23 C24 S2A 119.7(4) . . ?
N2B C24 S2B 116.7(11) . . ?
C23 C24 S2B 117.2(4) . . ?
C32 C31 P1 112.5(4) . . ?
C32 C31 H31A 109.1 . . ?
P1 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
P1 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 113.9(4) . . ?
C34 C33 H33A 108.8 . . ?
P1 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
P1 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 116.2(4) . . ?
C36 C35 H35A 108.2 . . ?
P1 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
P1 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P2 114.4(5) . . ?
C38 C37 H37A 108.7 . . ?
P2 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
P2 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 120.4(7) . . ?
C40 C39 H39A 107.2 . . ?
P2 C39 H39A 107.2 . . ?
C40 C39 H39B 107.2 . . ?
P2 C39 H39B 107.2 . . ?
H39A C39 H39B 106.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 P2 111.0(5) . . ?
C42 C41 H41A 109.4 . . ?
P2 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
P2 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Pt2 178.4(5) . . ?
C43 C44 C45 177.8(6) . . ?
C47 C45 C46 117.0(5) . . ?
C47 C45 C44 122.6(5) . . ?
C46 C45 C44 120.4(5) . . ?
C48 C46 C45 121.3(6) . . ?
C48 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C49 C47 C45 121.5(5) . . ?
C49 C47 H47 119.2 . . ?
C45 C47 H47 119.2 . . ?
C46 C48 C50 121.3(5) . . ?
C46 C48 H48 119.4 . . ?
C50 C48 H48 119.4 . . ?
C47 C49 C50 120.8(5) . . ?
C47 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C48 C50 C49 118.1(5) . . ?
C48 C50 C51 120.3(5) . . ?
C49 C50 C51 121.5(5) . . ?
N3B C51 C50 116.2(15) . . ?
N3A C51 C50 126.6(9) . . ?
N3B C51 S3B 125.1(15) . . ?
C50 C51 S3B 118.3(6) . . ?
N3A C51 S3A 109.9(8) . . ?
C50 C51 S3A 123.5(4) . . ?
C59 C58 P3 113.1(4) . . ?
C59 C58 H58A 109 . . ?
P3 C58 H58A 109 . . ?
C59 C58 H58B 109 . . ?
P3 C58 H58B 109 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 P3 111.5(5) . . ?
C61 C60 H60A 109.3 . . ?
P3 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
P3 C60 H60B 109.3 . . ?
H60A C60 H60B 108 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 P3 114.7(5) . . ?
C63 C62 H62A 108.6 . . ?
P3 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
P3 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl2 C64 Cl1 111.4(5) . . ?
Cl2 C64 H64A 109.3 . . ?
Cl1 C64 H64A 109.3 . . ?
Cl2 C64 H64B 109.3 . . ?
Cl1 C64 H64B 109.3 . . ?
H64A C64 H64B 108 . . ?
C24 N2A C25A 113.2(11) . . ?
C30A S2A C24 88.0(6) . . ?
C25A C30A C29A 122.3(13) . . ?
C25A C30A S2A 109.2(8) . . ?
C29A C30A S2A 128.4(13) . . ?
C30A C29A C28A 115.9(11) . . ?
C30A C29A H29A 122.1 . . ?
C28A C29A H29A 122.1 . . ?
C27A C28A C29A 121.9(9) . . ?
C27A C28A H28A 119 . . ?
C29A C28A H28A 119 . . ?
C26A C27A C28A 120.9(9) . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A H27A 119.5 . . ?
C27A C26A C25A 118.2(11) . . ?
C27A C26A H26A 120.9 . . ?
C25A C26A H26A 120.9 . . ?
C30A C25A C26A 120.6(12) . . ?
C30A C25A N2A 114.9(12) . . ?
C26A C25A N2A 124.4(16) . . ?
C24 N2B C25B 115(2) . . ?
C30B S2B C24 86.1(12) . . ?
C26B C25B N2B 128(3) . . ?
C26B C25B C30B 121.7(19) . . ?
N2B C25B C30B 110(2) . . ?
C25B C26B C27B 116.0(19) . . ?
C25B C26B H26B 122 . . ?
C27B C26B H26B 122 . . ?
C26B C27B C28B 126.2(18) . . ?
C26B C27B H27B 116.9 . . ?
C28B C27B H27B 116.9 . . ?
C29B C28B C27B 116.8(17) . . ?
C29B C28B H28B 121.6 . . ?
C27B C28B H28B 121.6 . . ?
C28B C29B C30B 120(2) . . ?
C28B C29B H29B 119.9 . . ?
C30B C29B H29B 119.9 . . ?
C29B C30B C25B 119(3) . . ?
C29B C30B S2B 129(3) . . ?
C25B C30B S2B 112.2(16) . . ?
C51 N3A C52A 114.6(11) . . ?
C57A S3A C51 90.8(4) . . ?
C52A C57A C56A 120.7(9) . . ?
C52A C57A S3A 109.8(8) . . ?
C56A C57A S3A 129.4(8) . . ?
C55A C56A C57A 117.0(9) . . ?
C55A C56A H56A 121.5 . . ?
C57A C56A H56A 121.5 . . ?
C54A C55A C56A 122.6(10) . . ?
C54A C55A H55A 118.7 . . ?
C56A C55A H55A 118.7 . . ?
C55A C54A C53A 121.7(9) . . ?
C55A C54A H54A 119.2 . . ?
C53A C54A H54A 119.2 . . ?
C54A C53A C52A 116.3(9) . . ?
C54A C53A H53A 121.8 . . ?
C52A C53A H53A 121.8 . . ?
N3A C52A C57A 114.8(10) . . ?
N3A C52A C53A 123.7(10) . . ?
C57A C52A C53A 121.4(10) . . ?
C51 N3B C52B 103(2) . . ?
C57B S3B C51 86.5(8) . . ?
C53B C52B C57B 120 . . ?
C53B C52B N3B 124.3(17) . . ?
C57B C52B N3B 115.7(18) . . ?
C52B C53B C54B 120 . . ?
C52B C53B H53B 120 . . ?
C54B C53B H53B 120 . . ?
C55B C54B C53B 120 . . ?
C55B C54B H54B 120 . . ?
C53B C54B H54B 120 . . ?
C54B C55B C56B 120 . . ?
C54B C55B H55B 120 . . ?
C56B C55B H55B 120 . . ?
C57B C56B C55B 120 . . ?
C57B C56B H56B 120 . . ?
C55B C56B H56B 120 . . ?
C56B C57B C52B 120 . . ?
C56B C57B S3B 130.4(11) . . ?
C52B C57B S3B 109.6(11) . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1525428'
_audit_update_record             
;
2017-01-03 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_date             2015-03-15T23:13:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C64 H92 N6 O2 Pt S2'
_chemical_formula_sum            'C64 H92 N6 O2 Pt S2'
_chemical_formula_weight         1236.64

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

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

_cell_length_a                   9.4932(2)
_cell_length_b                   17.5531(4)
_cell_length_c                   19.1626(4)
_cell_angle_alpha                82.2600(10)
_cell_angle_beta                 80.9740(10)
_cell_angle_gamma                86.4310(10)
_cell_volume                     3122.13(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0(10)
_cell_measurement_reflns_used    3296
_cell_measurement_theta_min      1.085
_cell_measurement_theta_max      26.022
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288

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

_exptl_absorpt_coefficient_mu    2.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.3426
_exptl_absorpt_correction_T_max  0.3941
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.65

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.062964
_diffrn_orient_matrix_ub_12      -0.028017
_diffrn_orient_matrix_ub_13      -0.024235
_diffrn_orient_matrix_ub_21      0.070715
_diffrn_orient_matrix_ub_22      0.006185
_diffrn_orient_matrix_ub_23      -0.044709
_diffrn_orient_matrix_ub_31      0.049308
_diffrn_orient_matrix_ub_32      -0.049882
_diffrn_orient_matrix_ub_33      0.015855
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_number            43220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.085
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             12256
_reflns_number_gt                11123
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+2.1584P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12256
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0618
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.97884(2) 0.76034(2) 0.74872(2) 0.03271(4) Uani 1 1 d . . . . .
S1 S 1.40634(8) 0.22697(4) 0.80056(4) 0.04448(17) Uani 1 1 d . . . . .
S2 S 0.90748(9) 1.33144(4) 0.68995(4) 0.04764(18) Uani 1 1 d . . . . .
N1 N 1.2543(3) 0.78576(16) 0.81294(15) 0.0556(7) Uani 1 1 d . . . . .
N2 N 1.1341(3) 0.20707(14) 0.83891(12) 0.0439(6) Uani 1 1 d . . . . .
N4 N 0.6993(3) 0.73314(15) 0.68802(14) 0.0506(6) Uani 1 1 d . . . . .
N3 N 0.6684(2) 1.29781(12) 0.65435(12) 0.0386(5) Uani 1 1 d . . . . .
C1 C 1.1518(3) 0.77763(16) 0.78999(14) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.8033(3) 0.74222(15) 0.70873(14) 0.0395(6) Uani 1 1 d . . . . .
C3 C 1.0279(3) 0.64698(16) 0.76240(13) 0.0370(6) Uani 1 1 d . . . . .
C4 C 1.0632(3) 0.57983(16) 0.77229(14) 0.0376(6) Uani 1 1 d . . . . .
C5 C 1.1069(3) 0.49981(15) 0.78521(13) 0.0346(6) Uani 1 1 d . . . . .
C6 C 1.2488(3) 0.47488(16) 0.76754(16) 0.0436(7) Uani 1 1 d . . . . .
H6 H 1.3175 0.5106 0.7485 0.052 Uiso 1 1 calc R U . . .
C7 C 1.2882(3) 0.39713(16) 0.77812(15) 0.0413(6) Uani 1 1 d . . . . .
H7 H 1.3831 0.3813 0.7656 0.05 Uiso 1 1 calc R U . . .
C8 C 1.1880(3) 0.34271(15) 0.80720(13) 0.0339(6) Uani 1 1 d . . . . .
C9 C 1.0472(3) 0.36792(16) 0.82643(13) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.979 0.3324 0.8468 0.044 Uiso 1 1 calc R U . . .
C10 C 1.0076(3) 0.44502(16) 0.81552(14) 0.0388(6) Uani 1 1 d . . . . .
H10 H 0.9129 0.4607 0.8286 0.047 Uiso 1 1 calc R U . . .
C11 C 1.2264(3) 0.26014(15) 0.81697(13) 0.0347(6) Uani 1 1 d . . . . .
C12 C 1.2027(3) 0.13436(16) 0.84448(14) 0.0396(6) Uani 1 1 d . . . . .
C13 C 1.3503(3) 0.13383(16) 0.82746(14) 0.0390(6) Uani 1 1 d . . . . .
C14 C 1.4333(4) 0.06534(19) 0.83250(16) 0.0513(8) Uani 1 1 d . . . . .
H14 H 1.5324 0.0656 0.8227 0.062 Uiso 1 1 calc R U . . .
C15 C 1.3643(4) -0.00219(18) 0.85230(17) 0.0540(8) Uani 1 1 d . . . . .
H15 H 1.4174 -0.0485 0.8552 0.065 Uiso 1 1 calc R U . . .
C16 C 1.2171(4) -0.00276(19) 0.86813(19) 0.0599(9) Uani 1 1 d . . . . .
H16 H 1.1728 -0.0495 0.8809 0.072 Uiso 1 1 calc R U . . .
C17 C 1.1350(4) 0.06499(18) 0.86520(18) 0.0534(8) Uani 1 1 d . . . . .
H17 H 1.0362 0.0643 0.8769 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9345(3) 0.87405(16) 0.73466(14) 0.0378(6) Uani 1 1 d . . . . .
C19 C 0.9093(3) 0.94257(16) 0.72351(14) 0.0394(6) Uani 1 1 d . . . . .
C20 C 0.8789(3) 1.02377(15) 0.71006(13) 0.0367(6) Uani 1 1 d . . . . .
C21 C 0.9837(3) 1.07654(17) 0.70971(16) 0.0472(7) Uani 1 1 d . . . . .
H21 H 1.0748 1.0585 0.7175 0.057 Uiso 1 1 calc R U . . .
C22 C 0.9544(3) 1.15464(17) 0.69811(17) 0.0481(7) Uani 1 1 d . . . . .
H22 H 1.0259 1.1885 0.6983 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8186(3) 1.18384(15) 0.68598(13) 0.0347(6) Uani 1 1 d . . . . .
C24 C 0.7135(3) 1.13139(15) 0.68618(14) 0.0366(6) Uani 1 1 d . . . . .
H24 H 0.6225 1.1495 0.6782 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7432(3) 1.05313(15) 0.69802(14) 0.0386(6) Uani 1 1 d . . . . .
H25 H 0.6716 1.0193 0.698 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7849(3) 1.26687(15) 0.67475(13) 0.0362(6) Uani 1 1 d . . . . .
C27 C 0.7893(3) 1.40672(16) 0.66822(14) 0.0401(6) Uani 1 1 d . . . . .
C28 C 0.8034(4) 1.48545(16) 0.66809(15) 0.0470(7) Uani 1 1 d . . . . .
H28 H 0.8845 1.504 0.6804 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6941(4) 1.53427(17) 0.64924(16) 0.0520(8) Uani 1 1 d . . . . .
H29 H 0.7003 1.5869 0.6495 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5740(4) 1.50673(18) 0.62974(18) 0.0573(9) Uani 1 1 d . . . . .
H30 H 0.5019 1.5414 0.6165 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5591(3) 1.42921(17) 0.62957(17) 0.0508(8) Uani 1 1 d . . . . .
H31 H 0.4784 1.4114 0.6161 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6681(3) 1.37799(15) 0.65014(14) 0.0386(6) Uani 1 1 d . . . . .
C33 C 1.3968(3) 0.78802(16) 0.49261(13) 0.0375(6) Uani 1 1 d . . . . .
H33A H 1.3717 0.7671 0.452 0.045 Uiso 1 1 calc R U . . .
H33B H 1.4305 0.8393 0.4758 0.045 Uiso 1 1 calc R U . . .
C34 C 1.5194(3) 0.73855(17) 0.51891(15) 0.0442(7) Uani 1 1 d . . . . .
H34A H 1.4904 0.686 0.5329 0.053 Uiso 1 1 calc R U . . .
H34B H 1.5451 0.7576 0.5602 0.053 Uiso 1 1 calc R U . . .
C35 C 1.6476(3) 0.74065(19) 0.45973(16) 0.0486(7) Uani 1 1 d . . . . .
H35A H 1.62 0.7232 0.4181 0.058 Uiso 1 1 calc R U . . .
H35B H 1.6768 0.7933 0.4466 0.058 Uiso 1 1 calc R U . . .
C36 C 1.7729(4) 0.6906(2) 0.4822(2) 0.0700(10) Uani 1 1 d . . . . .
H36A H 1.851 0.6935 0.4436 0.105 Uiso 1 1 calc R U . . .
H36B H 1.8018 0.7083 0.5228 0.105 Uiso 1 1 calc R U . . .
H36C H 1.745 0.6382 0.4943 0.105 Uiso 1 1 calc R U . . .
C38 C 1.2092(3) 0.71589(15) 0.57864(15) 0.0406(6) Uani 1 1 d . . . . .
H38A H 1.2813 0.6892 0.6046 0.049 Uiso 1 1 calc R U . . .
H38B H 1.1239 0.7228 0.6128 0.049 Uiso 1 1 calc R U . . .
C39 C 1.1752(4) 0.6654(2) 0.52635(19) 0.0662(10) Uani 1 1 d . . . . .
H39A H 1.2566 0.6586 0.4899 0.079 Uiso 1 1 calc R U . A 1
H39B H 1.0941 0.6864 0.5039 0.079 Uiso 1 1 calc R U . A 1
C42 C 1.1525(3) 0.84056(16) 0.50581(13) 0.0366(6) Uani 1 1 d . . . . .
H42A H 1.1919 0.8893 0.4841 0.044 Uiso 1 1 calc R U . . .
H42B H 1.1369 0.8125 0.4676 0.044 Uiso 1 1 calc R U . . .
C43 C 1.0097(3) 0.85652(18) 0.54997(14) 0.0422(7) Uani 1 1 d . . . . .
H43A H 1.0225 0.8887 0.5857 0.051 Uiso 1 1 calc R U . . .
H43B H 0.9718 0.8084 0.5744 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9037(3) 0.89661(17) 0.50374(15) 0.0428(7) Uani 1 1 d . . . . .
H44A H 0.8898 0.8642 0.4684 0.051 Uiso 1 1 calc R U . . .
H44B H 0.942 0.9445 0.4788 0.051 Uiso 1 1 calc R U . . .
C45 C 0.7606(3) 0.91344(18) 0.54847(16) 0.0494(7) Uani 1 1 d . . . . .
H45A H 0.6959 0.9387 0.5181 0.074 Uiso 1 1 calc R U . . .
H45B H 0.7219 0.866 0.5725 0.074 Uiso 1 1 calc R U . . .
H45C H 0.7739 0.9462 0.583 0.074 Uiso 1 1 calc R U . . .
C46 C 1.2901(3) 0.83499(15) 0.60835(13) 0.0333(6) Uani 1 1 d . . . . .
H46A H 1.205 0.8324 0.6438 0.04 Uiso 1 1 calc R U . . .
H46B H 1.3662 0.8061 0.6299 0.04 Uiso 1 1 calc R U . . .
C47 C 1.3303(3) 0.91816(15) 0.59076(14) 0.0367(6) Uani 1 1 d . . . . .
H47A H 1.2548 0.9482 0.5697 0.044 Uiso 1 1 calc R U . . .
H47B H 1.4169 0.9218 0.5563 0.044 Uiso 1 1 calc R U . . .
C48 C 1.3537(3) 0.95037(16) 0.65764(14) 0.0416(6) Uani 1 1 d . . . . .
H48A H 1.2691 0.9434 0.6931 0.05 Uiso 1 1 calc R U . . .
H48B H 1.4329 0.922 0.677 0.05 Uiso 1 1 calc R U . . .
C49 C 1.3852(4) 1.03516(17) 0.64247(17) 0.0502(7) Uani 1 1 d . . . . .
H49A H 1.3994 1.0536 0.6857 0.075 Uiso 1 1 calc R U . . .
H49B H 1.4699 1.0421 0.608 0.075 Uiso 1 1 calc R U . . .
H49C H 1.3063 1.0635 0.6241 0.075 Uiso 1 1 calc R U . . .
C50 C 0.7700(3) 0.79075(16) 0.92439(13) 0.0354(6) Uani 1 1 d . . . . .
H50A H 0.8524 0.7848 0.8883 0.043 Uiso 1 1 calc R U . . .
H50B H 0.6944 0.817 0.9006 0.043 Uiso 1 1 calc R U . . .
C51 C 0.8090(3) 0.84193(18) 0.97584(15) 0.0454(7) Uani 1 1 d . . . . .
H51A H 0.7279 0.8486 1.0125 0.054 Uiso 1 1 calc R U . . .
H51B H 0.8874 0.8177 0.9987 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8520(3) 0.91993(19) 0.93643(18) 0.0525(8) Uani 1 1 d . . . . .
H52A H 0.8953 0.9473 0.9678 0.063 Uiso 1 1 calc R U . . .
H52B H 0.9238 0.912 0.8958 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7299(4) 0.9698(2) 0.9104(2) 0.0725(11) Uani 1 1 d . . . . .
H53A H 0.7653 1.0179 0.8862 0.109 Uiso 1 1 calc R U . . .
H53B H 0.6878 0.9439 0.8782 0.109 Uiso 1 1 calc R U . . .
H53C H 0.6593 0.9792 0.9503 0.109 Uiso 1 1 calc R U . . .
C54 C 0.5888(3) 0.71664(18) 1.01240(13) 0.0398(6) Uani 1 1 d . . . . .
H54A H 0.5567 0.6651 1.0291 0.048 Uiso 1 1 calc R U . . .
H54B H 0.6155 0.7373 1.0527 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4640(3) 0.76574(18) 0.98768(15) 0.0434(7) Uani 1 1 d . . . . .
H55A H 0.4371 0.7467 0.9466 0.052 Uiso 1 1 calc R U . . .
H55B H 0.4923 0.8184 0.9735 0.052 Uiso 1 1 calc R U . . .
C56 C 0.3370(3) 0.7637(2) 1.04715(17) 0.0527(8) Uani 1 1 d . . . . .
H56A H 0.3088 0.711 1.061 0.063 Uiso 1 1 calc R U . . .
H56B H 0.3649 0.7821 1.0883 0.063 Uiso 1 1 calc R U . . .
C57 C 0.2104(3) 0.8130(2) 1.02459(19) 0.0605(9) Uani 1 1 d . . . . .
H57A H 0.1327 0.8102 1.0634 0.091 Uiso 1 1 calc R U . . .
H57B H 0.2374 0.8654 1.0117 0.091 Uiso 1 1 calc R U . . .
H57C H 0.1812 0.7944 0.9844 0.091 Uiso 1 1 calc R U . . .
C58 C 0.6903(3) 0.67105(15) 0.89577(13) 0.0327(5) Uani 1 1 d . . . . .
H58A H 0.6139 0.7003 0.8748 0.039 Uiso 1 1 calc R U . . .
H58B H 0.7744 0.6731 0.8597 0.039 Uiso 1 1 calc R U . . .
C59 C 0.6484(3) 0.58795(16) 0.91368(14) 0.0383(6) Uani 1 1 d . . . . .
H59A H 0.5622 0.5846 0.9484 0.046 Uiso 1 1 calc R U . . .
H59B H 0.7238 0.5573 0.9343 0.046 Uiso 1 1 calc R U . . .
C60 C 0.6232(3) 0.55705(16) 0.84653(15) 0.0406(6) Uani 1 1 d . . . . .
H60A H 0.709 0.5622 0.8116 0.049 Uiso 1 1 calc R U . . .
H60B H 0.5471 0.5878 0.8267 0.049 Uiso 1 1 calc R U . . .
C61 C 0.5837(3) 0.47309(18) 0.86015(18) 0.0521(8) Uani 1 1 d . . . . .
H61A H 0.5689 0.4563 0.8163 0.078 Uiso 1 1 calc R U . . .
H61B H 0.6596 0.4422 0.8789 0.078 Uiso 1 1 calc R U . . .
H61C H 0.4976 0.4678 0.8939 0.078 Uiso 1 1 calc R U . . .
C62 C 0.8350(3) 0.66568(17) 0.99512(13) 0.0380(6) Uani 1 1 d . . . . .
H62A H 0.7967 0.6171 1.0181 0.046 Uiso 1 1 calc R U . . .
H62B H 0.8553 0.6941 1.0322 0.046 Uiso 1 1 calc R U . . .
C63 C 0.9748(3) 0.64911(19) 0.94733(14) 0.0428(7) Uani 1 1 d . . . . .
H63A H 0.957 0.6175 0.9121 0.051 Uiso 1 1 calc R U . . .
H63B H 1.012 0.6971 0.9223 0.051 Uiso 1 1 calc R U . . .
C64 C 1.0848(3) 0.60803(18) 0.99020(15) 0.0415(6) Uani 1 1 d . . . . .
H64A H 1.0462 0.5608 1.0164 0.05 Uiso 1 1 calc R U . . .
H64B H 1.1046 0.6404 1.0245 0.05 Uiso 1 1 calc R U . . .
C65 C 1.2234(3) 0.5890(2) 0.94258(17) 0.0523(8) Uani 1 1 d . . . . .
H65A H 1.2903 0.5632 0.9714 0.079 Uiso 1 1 calc R U . . .
H65B H 1.2044 0.5563 0.9092 0.079 Uiso 1 1 calc R U . . .
H65C H 1.2627 0.6358 0.9172 0.079 Uiso 1 1 calc R U . . .
N5 N 1.2621(2) 0.79528(12) 0.54619(11) 0.0334(5) Uani 1 1 d . . . . .
N6 N 0.7214(2) 0.71086(13) 0.95710(10) 0.0331(5) Uani 1 1 d . . . . .
O1 O 1.5394(3) 0.83623(17) 0.80781(15) 0.0622(7) Uani 1 1 d . . . . .
O2 O 0.4204(3) 0.66202(16) 0.70544(16) 0.0593(6) Uani 1 1 d . . . . .
C40 C 1.1377(12) 0.5838(6) 0.5778(5) 0.044(2) Uani 0.474(9) 1 d . . P B 1
H40A H 1.2152 0.5679 0.6048 0.052 Uiso 0.474(9) 1 calc R U P B 1
H40B H 1.0517 0.5914 0.6113 0.052 Uiso 0.474(9) 1 calc R U P B 1
C41 C 1.1167(11) 0.5231(4) 0.5343(4) 0.083(4) Uani 0.474(9) 1 d . . P B 1
H41A H 1.095 0.4761 0.5648 0.124 Uiso 0.474(9) 1 calc R U P B 1
H41B H 1.0392 0.5387 0.5081 0.124 Uiso 0.474(9) 1 calc R U P B 1
H41C H 1.2024 0.5153 0.5016 0.124 Uiso 0.474(9) 1 calc R U P B 1
C40B C 1.0943(11) 0.5967(6) 0.5551(5) 0.054(2) Uani 0.526(9) 1 d . . P B 2
H40C H 1.0513 0.5784 0.5182 0.064 Uiso 0.526(9) 1 calc R U P B 2
H40D H 1.0192 0.6082 0.5933 0.064 Uiso 0.526(9) 1 calc R U P B 2
C41B C 1.2010(8) 0.5365(5) 0.5832(4) 0.063(2) Uani 0.526(9) 1 d . . P B 2
H41D H 1.1529 0.4901 0.6027 0.094 Uiso 0.526(9) 1 calc R U P B 2
H41E H 1.2746 0.5258 0.5449 0.094 Uiso 0.526(9) 1 calc R U P B 2
H41F H 1.2427 0.5555 0.6196 0.094 Uiso 0.526(9) 1 calc R U P B 2
H3 H 0.368(4) 0.679(2) 0.735(2) 0.073(14) Uiso 1 1 d . . . . .
H1 H 1.462(5) 0.825(2) 0.807(2) 0.074(14) Uiso 1 1 d . . . . .
H4 H 0.489(5) 0.686(2) 0.702(2) 0.077(15) Uiso 1 1 d . . . . .
H2 H 1.591(5) 0.825(3) 0.774(2) 0.083(15) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 1.987(3) . ?
Pt1 C2 2.000(3) . ?
Pt1 C18 2.005(3) . ?
Pt1 C3 2.007(3) . ?
S1 C13 1.737(3) . ?
S1 C11 1.764(3) . ?
S2 C27 1.730(3) . ?
S2 C26 1.756(3) . ?
N1 C1 1.153(4) . ?
N2 C11 1.301(4) . ?
N2 C12 1.395(3) . ?
N4 C2 1.148(4) . ?
N3 C26 1.294(4) . ?
N3 C32 1.399(3) . ?
C3 C4 1.203(4) . ?
C4 C5 1.439(4) . ?
C5 C10 1.393(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.391(4) . ?
C8 C11 1.467(4) . ?
C9 C10 1.379(4) . ?
C12 C13 1.387(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.370(5) . ?
C15 C16 1.383(5) . ?
C16 C17 1.381(4) . ?
C18 C19 1.208(4) . ?
C19 C20 1.433(4) . ?
C20 C25 1.399(4) . ?
C20 C21 1.400(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.398(4) . ?
C23 C26 1.467(4) . ?
C24 C25 1.380(4) . ?
C27 C32 1.394(4) . ?
C27 C28 1.396(4) . ?
C28 C29 1.366(5) . ?
C29 C30 1.387(5) . ?
C30 C31 1.377(4) . ?
C31 C32 1.397(4) . ?
C33 C34 1.517(4) . ?
C33 N5 1.520(3) . ?
C34 C35 1.527(4) . ?
C35 C36 1.516(5) . ?
C38 C39 1.507(4) . ?
C38 N5 1.529(3) . ?
C39 C40B 1.467(10) . ?
C39 C40 1.650(10) . ?
C42 C43 1.514(4) . ?
C42 N5 1.515(3) . ?
C43 C44 1.522(4) . ?
C44 C45 1.523(4) . ?
C46 C47 1.512(3) . ?
C46 N5 1.523(3) . ?
C47 C48 1.521(4) . ?
C48 C49 1.517(4) . ?
C50 C51 1.520(4) . ?
C50 N6 1.525(3) . ?
C51 C52 1.519(4) . ?
C52 C53 1.514(5) . ?
C54 C55 1.520(4) . ?
C54 N6 1.520(3) . ?
C55 C56 1.522(4) . ?
C56 C57 1.520(4) . ?
C58 C59 1.516(4) . ?
C58 N6 1.521(3) . ?
C59 C60 1.519(4) . ?
C60 C61 1.522(4) . ?
C62 N6 1.519(3) . ?
C62 C63 1.526(4) . ?
C63 C64 1.517(4) . ?
C64 C65 1.525(4) . ?
C40 C41 1.480(13) . ?
C40B C41B 1.522(12) . ?

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 C2 179.09(10) . . ?
C1 Pt1 C18 90.33(11) . . ?
C2 Pt1 C18 89.98(11) . . ?
C1 Pt1 C3 88.59(11) . . ?
C2 Pt1 C3 91.11(11) . . ?
C18 Pt1 C3 178.71(11) . . ?
C13 S1 C11 88.49(13) . . ?
C27 S2 C26 89.03(14) . . ?
C11 N2 C12 110.5(2) . . ?
C26 N3 C32 110.6(2) . . ?
N1 C1 Pt1 177.9(3) . . ?
N4 C2 Pt1 177.2(3) . . ?
C4 C3 Pt1 176.6(3) . . ?
C3 C4 C5 178.9(3) . . ?
C10 C5 C6 118.2(2) . . ?
C10 C5 C4 120.6(2) . . ?
C6 C5 C4 121.2(3) . . ?
C7 C6 C5 120.5(3) . . ?
C6 C7 C8 120.9(3) . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 C11 121.9(2) . . ?
C9 C8 C11 119.6(2) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C5 121.3(3) . . ?
N2 C11 C8 123.7(2) . . ?
N2 C11 S1 115.6(2) . . ?
C8 C11 S1 120.7(2) . . ?
C13 C12 C17 119.5(3) . . ?
C13 C12 N2 115.2(3) . . ?
C17 C12 N2 125.3(3) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 S1 110.1(2) . . ?
C14 C13 S1 128.4(2) . . ?
C15 C14 C13 117.9(3) . . ?
C14 C15 C16 121.3(3) . . ?
C17 C16 C15 120.9(3) . . ?
C16 C17 C12 118.8(3) . . ?
C19 C18 Pt1 177.6(2) . . ?
C18 C19 C20 179.7(3) . . ?
C25 C20 C21 117.7(3) . . ?
C25 C20 C19 121.3(3) . . ?
C21 C20 C19 121.0(3) . . ?
C22 C21 C20 121.3(3) . . ?
C21 C22 C23 120.9(3) . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 C26 120.3(2) . . ?
C22 C23 C26 121.7(3) . . ?
C25 C24 C23 120.9(3) . . ?
C24 C25 C20 121.2(3) . . ?
N3 C26 C23 124.8(2) . . ?
N3 C26 S2 115.7(2) . . ?
C23 C26 S2 119.5(2) . . ?
C32 C27 C28 121.7(3) . . ?
C32 C27 S2 109.7(2) . . ?
C28 C27 S2 128.6(2) . . ?
C29 C28 C27 117.8(3) . . ?
C28 C29 C30 121.1(3) . . ?
C31 C30 C29 121.5(3) . . ?
C30 C31 C32 118.4(3) . . ?
C27 C32 C31 119.4(3) . . ?
C27 C32 N3 115.0(3) . . ?
C31 C32 N3 125.6(3) . . ?
C34 C33 N5 116.5(2) . . ?
C33 C34 C35 109.5(2) . . ?
C36 C35 C34 112.1(3) . . ?
C39 C38 N5 115.5(2) . . ?
C40B C39 C38 117.5(5) . . ?
C38 C39 C40 102.2(4) . . ?
C43 C42 N5 115.3(2) . . ?
C42 C43 C44 111.3(2) . . ?
C43 C44 C45 111.2(2) . . ?
C47 C46 N5 116.2(2) . . ?
C46 C47 C48 110.5(2) . . ?
C49 C48 C47 111.7(2) . . ?
C51 C50 N6 116.0(2) . . ?
C52 C51 C50 110.3(2) . . ?
C53 C52 C51 114.4(3) . . ?
C55 C54 N6 116.0(2) . . ?
C54 C55 C56 110.5(2) . . ?
C57 C56 C55 112.0(3) . . ?
C59 C58 N6 116.6(2) . . ?
C58 C59 C60 109.7(2) . . ?
C59 C60 C61 112.7(2) . . ?
N6 C62 C63 114.9(2) . . ?
C64 C63 C62 111.3(2) . . ?
C63 C64 C65 111.7(2) . . ?
C42 N5 C33 106.38(19) . . ?
C42 N5 C46 111.5(2) . . ?
C33 N5 C46 111.26(19) . . ?
C42 N5 C38 111.0(2) . . ?
C33 N5 C38 110.7(2) . . ?
C46 N5 C38 106.01(19) . . ?
C62 N6 C54 106.71(19) . . ?
C62 N6 C58 111.0(2) . . ?
C54 N6 C58 110.88(19) . . ?
C62 N6 C50 111.5(2) . . ?
C54 N6 C50 110.6(2) . . ?
C58 N6 C50 106.14(18) . . ?
C41 C40 C39 110.3(7) . . ?
C39 C40B C41B 106.2(7) . . ?


# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
