# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2362193'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 07 octobre 2022                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H6 O2 S4'
_chemical_formula_sum            'C12 H6 O2 S4'
_chemical_formula_weight         310.41
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'
_space_group_IT_number           11
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   3.9743(6)
_cell_length_b                   24.267(4)
_cell_length_c                   5.9919(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.252(7)
_cell_angle_gamma                90
_cell_volume                     577.88(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3961
_cell_measurement_theta_min      3.3577
_cell_measurement_theta_max      27.5113
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.1163816
_diffrn_orient_matrix_UB_21      0.0109672
_diffrn_orient_matrix_UB_31      0.2227281
_diffrn_orient_matrix_UB_12      -0.0004859
_diffrn_orient_matrix_UB_22      -0.0411626
_diffrn_orient_matrix_UB_32      0.0017729
_diffrn_orient_matrix_UB_13      0.1475536
_diffrn_orient_matrix_UB_23      0.0016092
_diffrn_orient_matrix_UB_33      0.0778010


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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             316
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.976

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2021.10-0       #
# Number of scans            :        4                                        #
# Total number of frames [*] :      658                                        #
# Total length of scans  [*] :   329.00 (deg.)                                 #
# Rotation speed         [*] :    20.00 sec./deg.                              #
# Total exposition time  [*] :      1 h  49.7 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  3 Phi     10.0  0.50    34.0   270  135.0    0.1  270.3   64.5   24.0 150.0 #
#  4 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7   72.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0318
_diffrn_reflns_av_r_equivalents  0.0363
_diffrn_reflns_number            5374
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             1338
_reflns_number_gt                1282
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

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

_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     
'w=1/[σ²(Fo²)+2.1951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         1338
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.092

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 '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 0.0060 '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
S1 S 0.3179(2) 0.54177(3) 0.70930(15) 0.0217(2) Uani 1 1 d . . . . .
S2 S 0.3064(2) 0.64887(3) 0.93593(14) 0.0183(2) Uani 1 1 d . . . . .
O1 O 0.0349(7) 0.55967(10) 1.1039(4) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.1868(9) 0.57846(13) 0.9481(6) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.4928(9) 0.59746(13) 0.5732(6) 0.0188(7) Uani 1 1 d . . . . .
H3 H 0.591391 0.592889 0.430271 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4887(8) 0.64732(13) 0.6707(5) 0.0156(6) Uani 1 1 d . . . . .
C5 C 0.6097(8) 0.69970(13) 0.5762(5) 0.0148(6) Uani 1 1 d . . . . .
C6 C 0.8036(9) 0.70018(13) 0.3836(6) 0.0178(7) Uani 1 1 d . . . . .
H6 H 0.871670 0.666491 0.316786 0.021 Uiso 1 1 calc R U . . .
C7 C 0.8969(13) 0.750000 0.2895(8) 0.0197(10) Uani 1 2 d S T P . .
H7 H 1.028049 0.750000 0.157343 0.024 Uiso 1 2 calc R U P . .
C8 C 0.5179(12) 0.750000 0.6725(8) 0.0162(9) Uani 1 2 d S T P . .
H8 H 0.390474 0.750001 0.806217 0.019 Uiso 1 2 calc R U P . .



#------------------------------------------------------------------------------#
#                              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
S1 C3 1.726(3) . ?
S1 C2 1.766(4) . ?
S2 C4 1.750(3) . ?
S2 C2 1.775(3) . ?
O1 C2 1.204(4) . ?
C3 C4 1.344(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.473(4) . ?
C5 C6 1.391(5) . ?
C5 C8 1.399(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

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
C3 S1 C2 96.24(16) . . ?
C4 S2 C2 97.39(16) . . ?
O1 C2 S1 126.0(3) . . ?
O1 C2 S2 122.1(3) . . ?
S1 C2 S2 111.86(19) . . ?
C4 C3 S1 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
S1 C3 H3 120.2 . . ?
C3 C4 C5 127.3(3) . . ?
C3 C4 S2 114.8(2) . . ?
C5 C4 S2 117.9(2) . . ?
C6 C5 C8 118.8(3) . . ?
C6 C5 C4 120.6(3) . . ?
C8 C5 C4 120.5(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C6 121.6(4) . 4_575 ?
C6 C7 H7 119.2 . . ?
C6 C7 H7 119.2 4_575 . ?
C5 C8 C5 121.5(4) 4_575 . ?
C5 C8 H8 119.3 4_575 . ?
C5 C8 H8 119.3 . . ?

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
C3 S1 C2 O1 177.8(4) . . . . ?
C3 S1 C2 S2 -2.2(2) . . . . ?
C4 S2 C2 O1 -177.3(3) . . . . ?
C4 S2 C2 S1 2.8(2) . . . . ?
C2 S1 C3 C4 0.6(3) . . . . ?
S1 C3 C4 C5 -176.7(3) . . . . ?
S1 C3 C4 S2 1.3(4) . . . . ?
C2 S2 C4 C3 -2.4(3) . . . . ?
C2 S2 C4 C5 175.8(3) . . . . ?
C3 C4 C5 C6 -12.3(6) . . . . ?
S2 C4 C5 C6 169.8(3) . . . . ?
C3 C4 C5 C8 164.6(4) . . . . ?
S2 C4 C5 C8 -13.4(5) . . . . ?
C8 C5 C6 C7 -1.0(6) . . . . ?
C4 C5 C6 C7 175.9(4) . . . . ?
C5 C6 C7 C6 0.4(7) . . . 4_575 ?
C6 C5 C8 C5 1.6(7) . . . 4_575 ?
C4 C5 C8 C5 -175.3(3) . . . 4_575 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 2362194'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 08 juillet 2022                                          #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H60 S6 Sn3'
_chemical_formula_sum            'C36 H60 S6 Sn3'
_chemical_formula_weight         1041.27
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.488(2)
_cell_length_b                   35.420(5)
_cell_length_c                   10.2719(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.935(5)
_cell_angle_gamma                90
_cell_volume                     4271.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9653
_cell_measurement_theta_min      2.4466
_cell_measurement_theta_max      27.4812
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0197577
_diffrn_orient_matrix_UB_21      0.0662486
_diffrn_orient_matrix_UB_31      0.0771036
_diffrn_orient_matrix_UB_12      0.0167271
_diffrn_orient_matrix_UB_22      0.0191926
_diffrn_orient_matrix_UB_32      -0.0122042
_diffrn_orient_matrix_UB_13      -0.0682162
_diffrn_orient_matrix_UB_23      0.0472995
_diffrn_orient_matrix_UB_33      -0.0191131


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2088
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.831

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2021.10-0       #
# Number of scans            :        3                                        #
# Total number of frames [*] :      562                                        #
# Total length of scans  [*] :   281.00 (deg.)                                 #
# Rotation speed         [*] :    40.00 sec./deg.                              #
# Total exposition time  [*] :      3 h   7.3 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    35.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   20.0  0.50    34.0   194   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  3 Phi     20.0  0.50    34.0   368  184.0    0.1    2.4  140.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0233
_diffrn_reflns_av_r_equivalents  0.0280
_diffrn_reflns_number            42187
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_reflns_number_total             9698
_reflns_number_gt                9390
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

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

_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     
'w=1/[σ²(Fo²)+(0.0053P)²+15.8220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         9698
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.106

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 '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'
Sn Sn -0.6537 1.4246 '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
C1 C 0.3134(3) 0.36125(8) 0.1627(3) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.3984(3) 0.38792(9) 0.1723(3) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.444673 0.385259 0.116227 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4160(3) 0.41846(9) 0.2636(3) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.3460(3) 0.42284(9) 0.3428(3) 0.0200(6) Uani 1 1 d . . . . .
H4 H 0.357555 0.443591 0.404735 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2584(3) 0.39696(8) 0.3323(3) 0.0190(6) Uani 1 1 d . . . . .
C6 C 0.2452(3) 0.36596(8) 0.2447(3) 0.0188(6) Uani 1 1 d . . . . .
H6 H 0.188533 0.347645 0.240565 0.023 Uiso 1 1 calc R U . . .
Sn1 Sn 0.26177(2) 0.24256(2) -0.05319(2) 0.02322(6) Uani 1 1 d . . . . .
S1 S 0.26081(10) 0.28558(2) 0.13269(9) 0.0326(2) Uani 1 1 d . . . . .
S2 S 0.30978(9) 0.29556(2) -0.17352(9) 0.03005(19) Uani 1 1 d . . . . .
C11 C 0.2991(3) 0.32832(8) 0.0695(3) 0.0193(6) Uani 1 1 d . . . . .
C12 C 0.3147(3) 0.33107(9) -0.0530(3) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.330605 0.355730 -0.077928 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3974(3) 0.20204(10) 0.0127(4) 0.0291(7) Uani 1 1 d . . . . .
H13A H 0.409337 0.195007 0.109905 0.035 Uiso 1 1 calc R U . . .
H13B H 0.373408 0.179001 -0.044429 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5106(4) 0.21546(15) 0.0032(5) 0.0477(11) Uani 1 1 d . . . . .
H14A H 0.562643 0.193573 0.016967 0.057 Uiso 1 1 calc R U . . .
H14B H 0.497371 0.225531 -0.090909 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5674(5) 0.24550(17) 0.1081(7) 0.0635(15) Uani 1 1 d . . . . .
H15A H 0.510576 0.265100 0.106761 0.076 Uiso 1 1 calc R U . . .
H15B H 0.628056 0.257659 0.080915 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6198(6) 0.2301(2) 0.2559(6) 0.0805(19) Uani 1 1 d . . . . .
H16A H 0.559616 0.219368 0.285708 0.121 Uiso 1 1 calc R U . . .
H16B H 0.657773 0.250639 0.318559 0.121 Uiso 1 1 calc R U . . .
H16C H 0.675570 0.210426 0.257877 0.121 Uiso 1 1 calc R U . . .
C17A C 0.0858(4) 0.22821(12) -0.1499(5) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H17A H 0.078289 0.205384 -0.207975 0.053 Uiso 0.708(5) 1 calc R U P A 1
H17B H 0.050734 0.222920 -0.078652 0.053 Uiso 0.708(5) 1 calc R U P A 1
C18A C 0.0260(5) 0.26178(18) -0.2397(7) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H18A H 0.032452 0.284127 -0.179583 0.053 Uiso 0.708(5) 1 calc R U P A 1
H18B H 0.065363 0.267736 -0.306094 0.053 Uiso 0.708(5) 1 calc R U P A 1
C19A C -0.0991(5) 0.25433(17) -0.3196(7) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H19A H -0.106158 0.231946 -0.379621 0.053 Uiso 0.708(5) 1 calc R U P A 1
H19B H -0.139237 0.248783 -0.253609 0.053 Uiso 0.708(5) 1 calc R U P A 1
C20A C -0.1545(5) 0.28810(17) -0.4081(7) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H20A H -0.234976 0.282543 -0.458308 0.066 Uiso 0.708(5) 1 calc R U P A 1
H20B H -0.148740 0.310178 -0.348540 0.066 Uiso 0.708(5) 1 calc R U P A 1
H20C H -0.115694 0.293358 -0.474423 0.066 Uiso 0.708(5) 1 calc R U P A 1
C17B C 0.0858(4) 0.22821(12) -0.1499(5) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H17C H 0.075798 0.219468 -0.244861 0.053 Uiso 0.292(5) 1 calc R U P A 2
H17D H 0.070353 0.206241 -0.099335 0.053 Uiso 0.292(5) 1 calc R U P A 2
C18B C -0.0126(13) 0.2590(4) -0.1626(17) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H18C H -0.083029 0.246044 -0.163629 0.053 Uiso 0.292(5) 1 calc R U P A 2
H18D H 0.012030 0.276034 -0.081170 0.053 Uiso 0.292(5) 1 calc R U P A 2
C19B C -0.0359(13) 0.2814(4) -0.2900(17) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H19C H 0.036565 0.291902 -0.293339 0.053 Uiso 0.292(5) 1 calc R U P A 2
H19D H -0.086145 0.302824 -0.287778 0.053 Uiso 0.292(5) 1 calc R U P A 2
C20B C -0.0924(13) 0.2581(4) -0.4204(18) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H20D H -0.106252 0.274140 -0.502275 0.066 Uiso 0.292(5) 1 calc R U P A 2
H20E H -0.042341 0.237145 -0.424169 0.066 Uiso 0.292(5) 1 calc R U P A 2
H20F H -0.165058 0.248067 -0.418607 0.066 Uiso 0.292(5) 1 calc R U P A 2
Sn2 Sn 0.69534(2) 0.50281(2) 0.23573(2) 0.02032(6) Uani 1 1 d . . . . .
S11 S 0.70457(8) 0.48148(3) 0.46394(8) 0.02838(18) Uani 1 1 d . . . . .
S12 S 0.52721(7) 0.46342(3) 0.13070(8) 0.02603(17) Uani 1 1 d . . . . .
C21 C 0.5131(3) 0.44492(9) 0.2841(3) 0.0219(6) Uani 1 1 d . . . . .
C22 C 0.5829(3) 0.45280(9) 0.4122(3) 0.0234(7) Uani 1 1 d . . . . .
H22 H 0.564011 0.441299 0.485041 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8310(3) 0.47860(10) 0.1780(4) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.888759 0.468195 0.262367 0.032 Uiso 1 1 calc R U . . .
H23B H 0.799574 0.457198 0.114465 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8904(3) 0.50517(12) 0.1090(4) 0.0340(8) Uani 1 1 d . . . . .
H24A H 0.953995 0.491453 0.093156 0.041 Uiso 1 1 calc R U . . .
H24B H 0.923668 0.526315 0.173005 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8136(4) 0.52137(11) -0.0285(4) 0.0365(9) Uani 1 1 d . . . . .
H25A H 0.750601 0.535450 -0.012797 0.044 Uiso 1 1 calc R U . . .
H25B H 0.858018 0.539526 -0.062922 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7636(4) 0.49170(13) -0.1386(4) 0.0451(10) Uani 1 1 d . . . . .
H26A H 0.825323 0.477599 -0.154910 0.068 Uiso 1 1 calc R U . . .
H26B H 0.716785 0.503973 -0.224687 0.068 Uiso 1 1 calc R U . . .
H26C H 0.716237 0.474314 -0.107385 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6471(3) 0.56114(9) 0.2160(4) 0.0251(7) Uani 1 1 d . . . . .
H27A H 0.707744 0.576176 0.283495 0.030 Uiso 1 1 calc R U . . .
H27B H 0.639486 0.570032 0.121948 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5355(4) 0.56757(11) 0.2409(4) 0.0367(9) Uani 1 1 d . . . . .
H28A H 0.474555 0.553285 0.170817 0.044 Uiso 1 1 calc R U . . .
H28B H 0.542268 0.557421 0.333182 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5012(4) 0.60857(13) 0.2343(6) 0.0548(13) Uani 1 1 d . . . . .
H29A H 0.562611 0.622905 0.303572 0.066 Uiso 1 1 calc R U . . .
H29B H 0.493566 0.618632 0.141605 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3912(6) 0.61505(18) 0.2606(8) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.330565 0.600037 0.195211 0.129 Uiso 1 1 calc R U . . .
H30B H 0.371114 0.641876 0.248227 0.129 Uiso 1 1 calc R U . . .
H30C H 0.400315 0.607443 0.355523 0.129 Uiso 1 1 calc R U . . .
Sn3 Sn 0.01475(2) 0.39190(2) 0.58344(3) 0.02816(6) Uani 1 1 d . . . . .
S21 S 0.06279(7) 0.45409(2) 0.52278(9) 0.02461(16) Uani 1 1 d . . . . .
S22 S 0.15612(8) 0.36342(2) 0.50169(10) 0.02821(18) Uani 1 1 d . . . . .
C31 C 0.1825(3) 0.40354(9) 0.4143(3) 0.0197(6) Uani 1 1 d . . . . .
C32 C 0.1432(3) 0.43840(9) 0.4232(3) 0.0204(6) Uani 1 1 d . . . . .
H32 H 0.161627 0.457093 0.367917 0.024 Uiso 1 1 calc R U . . .
C33A C -0.1573(4) 0.38005(17) 0.4556(6) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H33A H -0.187454 0.360035 0.500849 0.074 Uiso 0.658(7) 1 calc R U P B 1
H33B H -0.203583 0.403009 0.451141 0.074 Uiso 0.658(7) 1 calc R U P B 1
C34A C -0.1728(4) 0.36800(17) 0.3137(6) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H34A H -0.120636 0.346910 0.314260 0.074 Uiso 0.658(7) 1 calc R U P B 1
H34B H -0.157115 0.389179 0.259918 0.074 Uiso 0.658(7) 1 calc R U P B 1
C35A C -0.3011(7) 0.3549(3) 0.2480(11) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H35A H -0.314281 0.332544 0.298623 0.074 Uiso 0.658(7) 1 calc R U P B 1
H35B H -0.352228 0.375355 0.256589 0.074 Uiso 0.658(7) 1 calc R U P B 1
C36A C -0.3272(7) 0.3453(3) 0.1019(9) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H36A H -0.406820 0.337232 0.062221 0.093 Uiso 0.658(7) 1 calc R U P B 1
H36B H -0.315069 0.367549 0.051786 0.093 Uiso 0.658(7) 1 calc R U P B 1
H36C H -0.277194 0.324819 0.093741 0.093 Uiso 0.658(7) 1 calc R U P B 1
C33B C -0.1573(4) 0.38005(17) 0.4556(6) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H33C H -0.187454 0.360035 0.500849 0.074 Uiso 0.342(7) 1 calc R U P B 3
H33D H -0.203583 0.403009 0.451141 0.074 Uiso 0.342(7) 1 calc R U P B 3
C34B C -0.1728(4) 0.36800(17) 0.3137(6) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H34C H -0.144073 0.341734 0.323017 0.074 Uiso 0.342(7) 1 calc R U P B 3
H34D H -0.117414 0.383173 0.286243 0.074 Uiso 0.342(7) 1 calc R U P B 3
C35B C -0.2796(13) 0.3675(5) 0.187(2) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H35C H -0.323282 0.391285 0.177479 0.074 Uiso 0.342(7) 1 calc R U P B 3
H35D H -0.261584 0.363239 0.101085 0.074 Uiso 0.342(7) 1 calc R U P B 3
C36B C -0.3430(13) 0.3347(5) 0.2176(19) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H36D H -0.415284 0.331349 0.141417 0.093 Uiso 0.342(7) 1 calc R U P B 3
H36E H -0.296905 0.311760 0.227986 0.093 Uiso 0.342(7) 1 calc R U P B 3
H36F H -0.358040 0.339550 0.303683 0.093 Uiso 0.342(7) 1 calc R U P B 3
C37 C 0.0469(3) 0.38465(11) 0.8007(4) 0.0341(8) Uani 1 1 d . . . . .
H37A H 0.064028 0.357801 0.826103 0.041 Uiso 1 1 calc R U . . .
H37B H 0.113982 0.399877 0.854284 0.041 Uiso 1 1 calc R U . . .
C38 C -0.0570(4) 0.39703(12) 0.8368(5) 0.0382(9) Uani 1 1 d . . . . .
H38A H -0.069385 0.424396 0.818165 0.046 Uiso 1 1 calc R U . . .
H38B H -0.125033 0.383588 0.775495 0.046 Uiso 1 1 calc R U . . .
C39 C -0.0454(4) 0.38940(13) 0.9873(5) 0.0420(10) Uani 1 1 d . . . . .
H39A H 0.026662 0.400702 1.048603 0.050 Uiso 1 1 calc R U . . .
H39B H -0.108893 0.401968 1.007291 0.050 Uiso 1 1 calc R U . . .
C40 C -0.0461(4) 0.34791(14) 1.0203(5) 0.0489(11) Uani 1 1 d . . . . .
H40A H -0.118077 0.336631 0.961726 0.073 Uiso 1 1 calc R U . . .
H40B H -0.038309 0.344799 1.117949 0.073 Uiso 1 1 calc R U . . .
H40C H 0.017539 0.335344 1.002767 0.073 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
C1 C6 1.398(4) . ?
C1 C2 1.399(4) . ?
C1 C11 1.481(4) . ?
C2 C3 1.399(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C21 1.489(4) . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C31 1.486(4) . ?
C6 H6 0.9500 . ?
Sn1 C17B 2.142(4) . ?
Sn1 C17A 2.142(4) . ?
Sn1 C13 2.145(4) . ?
Sn1 S2 2.4323(9) . ?
Sn1 S1 2.4460(9) . ?
S1 C11 1.776(3) . ?
S2 C12 1.751(3) . ?
C11 C12 1.341(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.526(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.508(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.535(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17A C18A 1.534(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.520(9) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.519(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C17B C18B 1.615(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.47(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.53(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
Sn2 C27 2.142(3) . ?
Sn2 C23 2.155(3) . ?
Sn2 S11 2.4279(9) . ?
Sn2 S12 2.4440(9) . ?
S11 C22 1.753(3) . ?
S12 C21 1.770(3) . ?
C21 C22 1.337(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.516(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Sn3 C33B 2.143(5) . ?
Sn3 C33A 2.143(5) . ?
Sn3 C37 2.144(4) . ?
Sn3 S22 2.4189(9) . ?
Sn3 S21 2.4197(9) . ?
S21 C32 1.751(3) . ?
S22 C31 1.771(3) . ?
C31 C32 1.343(4) . ?
C32 H32 0.9500 . ?
C33A C34A 1.467(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.582(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.463(13) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C33B C34B 1.467(8) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.515(17) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.50(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C38 1.530(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.527(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.509(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.7(3) . . ?
C6 C1 C11 121.3(3) . . ?
C2 C1 C11 119.9(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C21 119.4(3) . . ?
C2 C3 C21 121.1(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C31 122.1(3) . . ?
C4 C5 C31 119.0(3) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C17B Sn1 C13 124.21(15) . . ?
C17A Sn1 C13 124.21(15) . . ?
C17B Sn1 S2 109.83(12) . . ?
C17A Sn1 S2 109.83(12) . . ?
C13 Sn1 S2 111.82(10) . . ?
C17B Sn1 S1 103.44(14) . . ?
C17A Sn1 S1 103.44(14) . . ?
C13 Sn1 S1 112.58(10) . . ?
S2 Sn1 S1 89.06(3) . . ?
C11 S1 Sn1 99.90(11) . . ?
C12 S2 Sn1 98.65(11) . . ?
C12 C11 C1 121.7(3) . . ?
C12 C11 S1 123.3(2) . . ?
C1 C11 S1 115.0(2) . . ?
C11 C12 S2 129.0(2) . . ?
C11 C12 H12 115.5 . . ?
S2 C12 H12 115.5 . . ?
C14 C13 Sn1 114.9(3) . . ?
C14 C13 H13A 108.5 . . ?
Sn1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
Sn1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 113.2(4) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 113.2(5) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C17A Sn1 107.9(3) . . ?
C18A C17A H17A 110.1 . . ?
Sn1 C17A H17A 110.1 . . ?
C18A C17A H17B 110.1 . . ?
Sn1 C17A H17B 110.1 . . ?
H17A C17A H17B 108.4 . . ?
C19A C18A C17A 112.9(5) . . ?
C19A C18A H18A 109.0 . . ?
C17A C18A H18A 109.0 . . ?
C19A C18A H18B 109.0 . . ?
C17A C18A H18B 109.0 . . ?
H18A C18A H18B 107.8 . . ?
C20A C19A C18A 111.2(5) . . ?
C20A C19A H19A 109.4 . . ?
C18A C19A H19A 109.4 . . ?
C20A C19A H19B 109.4 . . ?
C18A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C17B Sn1 120.6(6) . . ?
C18B C17B H17C 107.2 . . ?
Sn1 C17B H17C 107.2 . . ?
C18B C17B H17D 107.2 . . ?
Sn1 C17B H17D 107.2 . . ?
H17C C17B H17D 106.8 . . ?
C19B C18B C17B 110.5(12) . . ?
C19B C18B H18C 109.6 . . ?
C17B C18B H18C 109.6 . . ?
C19B C18B H18D 109.5 . . ?
C17B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C18B C19B C20B 112.5(13) . . ?
C18B C19B H19C 109.1 . . ?
C20B C19B H19C 109.1 . . ?
C18B C19B H19D 109.1 . . ?
C20B C19B H19D 109.1 . . ?
H19C C19B H19D 107.8 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C27 Sn2 C23 125.47(13) . . ?
C27 Sn2 S11 108.08(10) . . ?
C23 Sn2 S11 111.03(10) . . ?
C27 Sn2 S12 109.69(9) . . ?
C23 Sn2 S12 106.80(10) . . ?
S11 Sn2 S12 89.97(3) . . ?
C22 S11 Sn2 97.84(11) . . ?
C21 S12 Sn2 98.62(11) . . ?
C22 C21 C3 119.8(3) . . ?
C22 C21 S12 124.7(3) . . ?
C3 C21 S12 115.5(2) . . ?
C21 C22 S11 128.8(3) . . ?
C21 C22 H22 115.6 . . ?
S11 C22 H22 115.6 . . ?
C24 C23 Sn2 116.0(2) . . ?
C24 C23 H23A 108.3 . . ?
Sn2 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
Sn2 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 114.4(3) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.6(3) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sn2 112.0(2) . . ?
C28 C27 H27A 109.2 . . ?
Sn2 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
Sn2 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 113.6(4) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 113.6(5) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33B Sn3 C37 114.0(2) . . ?
C33A Sn3 C37 114.0(2) . . ?
C33B Sn3 S22 113.79(16) . . ?
C33A Sn3 S22 113.79(16) . . ?
C37 Sn3 S22 114.30(10) . . ?
C33B Sn3 S21 107.78(18) . . ?
C33A Sn3 S21 107.78(18) . . ?
C37 Sn3 S21 113.71(11) . . ?
S22 Sn3 S21 90.91(3) . . ?
C32 S21 Sn3 95.95(11) . . ?
C31 S22 Sn3 97.20(11) . . ?
C32 C31 C5 120.1(3) . . ?
C32 C31 S22 124.6(3) . . ?
C5 C31 S22 115.2(2) . . ?
C31 C32 S21 128.8(3) . . ?
C31 C32 H32 115.6 . . ?
S21 C32 H32 115.6 . . ?
C34A C33A Sn3 115.6(4) . . ?
C34A C33A H33A 108.4 . . ?
Sn3 C33A H33A 108.4 . . ?
C34A C33A H33B 108.4 . . ?
Sn3 C33A H33B 108.4 . . ?
H33A C33A H33B 107.5 . . ?
C33A C34A C35A 106.3(6) . . ?
C33A C34A H34A 110.5 . . ?
C35A C34A H34A 110.5 . . ?
C33A C34A H34B 110.5 . . ?
C35A C34A H34B 110.5 . . ?
H34A C34A H34B 108.7 . . ?
C36A C35A C34A 110.1(8) . . ?
C36A C35A H35A 109.6 . . ?
C34A C35A H35A 109.6 . . ?
C36A C35A H35B 109.6 . . ?
C34A C35A H35B 109.6 . . ?
H35A C35A H35B 108.1 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34B C33B Sn3 115.6(4) . . ?
C34B C33B H33C 108.4 . . ?
Sn3 C33B H33C 108.4 . . ?
C34B C33B H33D 108.4 . . ?
Sn3 C33B H33D 108.4 . . ?
H33C C33B H33D 107.4 . . ?
C33B C34B C35B 129.7(8) . . ?
C33B C34B H34C 104.9 . . ?
C35B C34B H34C 104.9 . . ?
C33B C34B H34D 104.9 . . ?
C35B C34B H34D 104.9 . . ?
H34C C34B H34D 105.8 . . ?
C36B C35B C34B 101.5(14) . . ?
C36B C35B H35C 111.5 . . ?
C34B C35B H35C 111.5 . . ?
C36B C35B H35D 111.5 . . ?
C34B C35B H35D 111.5 . . ?
H35C C35B H35D 109.3 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38 C37 Sn3 110.1(3) . . ?
C38 C37 H37A 109.6 . . ?
Sn3 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
Sn3 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 113.5(3) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 113.2(4) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
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 . . ?

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
C6 C1 C2 C3 0.9(5) . . . . ?
C11 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C1 C2 C3 C21 174.3(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C21 C3 C4 C5 -175.9(3) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C3 C4 C5 C31 -177.5(3) . . . . ?
C4 C5 C6 C1 -3.2(5) . . . . ?
C31 C5 C6 C1 176.6(3) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C11 C1 C6 C5 -179.9(3) . . . . ?
C6 C1 C11 C12 145.2(3) . . . . ?
C2 C1 C11 C12 -36.3(5) . . . . ?
C6 C1 C11 S1 -34.9(4) . . . . ?
C2 C1 C11 S1 143.5(3) . . . . ?
Sn1 S1 C11 C12 3.1(3) . . . . ?
Sn1 S1 C11 C1 -176.7(2) . . . . ?
C1 C11 C12 S2 176.2(3) . . . . ?
S1 C11 C12 S2 -3.6(5) . . . . ?
Sn1 S2 C12 C11 1.6(3) . . . . ?
Sn1 C13 C14 C15 70.1(5) . . . . ?
C13 C14 C15 C16 73.7(6) . . . . ?
Sn1 C17A C18A C19A 177.3(5) . . . . ?
C17A C18A C19A C20A -179.4(6) . . . . ?
Sn1 C17B C18B C19B 87.7(12) . . . . ?
C17B C18B C19B C20B 68.5(15) . . . . ?
C4 C3 C21 C22 47.3(5) . . . . ?
C2 C3 C21 C22 -128.8(4) . . . . ?
C4 C3 C21 S12 -133.5(3) . . . . ?
C2 C3 C21 S12 50.5(4) . . . . ?
Sn2 S12 C21 C22 -0.8(3) . . . . ?
Sn2 S12 C21 C3 180.0(2) . . . . ?
C3 C21 C22 S11 177.8(3) . . . . ?
S12 C21 C22 S11 -1.4(5) . . . . ?
Sn2 S11 C22 C21 2.6(4) . . . . ?
Sn2 C23 C24 C25 -62.2(4) . . . . ?
C23 C24 C25 C26 -62.1(5) . . . . ?
Sn2 C27 C28 C29 177.4(3) . . . . ?
C27 C28 C29 C30 -179.3(5) . . . . ?
C6 C5 C31 C32 -137.0(3) . . . . ?
C4 C5 C31 C32 42.7(4) . . . . ?
C6 C5 C31 S22 45.9(4) . . . . ?
C4 C5 C31 S22 -134.4(3) . . . . ?
Sn3 S22 C31 C32 9.7(3) . . . . ?
Sn3 S22 C31 C5 -173.3(2) . . . . ?
C5 C31 C32 S21 -174.6(2) . . . . ?
S22 C31 C32 S21 2.3(5) . . . . ?
Sn3 S21 C32 C31 -12.7(3) . . . . ?
Sn3 C33A C34A C35A 171.3(5) . . . . ?
C33A C34A C35A C36A 175.2(7) . . . . ?
Sn3 C33B C34B C35B -161.6(10) . . . . ?
C33B C34B C35B C36B -73.7(14) . . . . ?
Sn3 C37 C38 C39 174.7(3) . . . . ?
C37 C38 C39 C40 -68.3(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................


####################################################################### 
# 
# 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_complexPtP
_database_code_depnum_ccdc_archive 'CCDC 2362195'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes, Universite de Rennes
France
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 26 mai 2023                                              #
#------------------------------------------------------------------------------#


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H30 N2 Pt S2'
_chemical_formula_sum            'C26 H30 N2 Pt S2'
_chemical_formula_weight         629.73
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8012(12)
_cell_length_b                   12.4958(11)
_cell_length_c                   18.4065(19)
_cell_angle_alpha                92.581(3)
_cell_angle_beta                 90.574(3)
_cell_angle_gamma                116.854(4)
_cell_volume                     2417.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9466
_cell_measurement_theta_min      2.2467
_cell_measurement_theta_max      27.5011
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0665529
_diffrn_orient_matrix_UB_21      -0.0493014
_diffrn_orient_matrix_UB_31      -0.0467937
_diffrn_orient_matrix_UB_12      -0.0058070
_diffrn_orient_matrix_UB_22      0.0136911
_diffrn_orient_matrix_UB_32      -0.0885273
_diffrn_orient_matrix_UB_13      0.0350392
_diffrn_orient_matrix_UB_23      -0.0399751
_diffrn_orient_matrix_UB_33      -0.0116219


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

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1240
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    5.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_T_max  0.487

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

# Software                   : BIS V6.2.15/2021-03-15 && APEX4server 2021.10-0 #
# Number of scans            :        5                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Total exposition time  [*] :      1 h 37 min.                                #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    2.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7  288.0  -44.5 150.0 #
#  4 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  5 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7  144.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0321
_diffrn_reflns_av_r_equivalents  0.0250
_diffrn_reflns_number            26580
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_reflns_number_total             11002
_reflns_number_gt                9759
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

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

_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     
'w=1/[σ²(Fo²)+(0.0458P)²+3.6523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11002
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.531
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.142

#------------------------------------------------------------------------------#
#               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 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
C1 C 0.0523(4) -0.1697(5) 0.6492(3) 0.0311(10) Uani 1 1 d . . . . .
H1 H -0.035181 -0.225816 0.646564 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0865(4) -0.0646(4) 0.6851(2) 0.0260(9) Uani 1 1 d . . . . .
C3 C -0.0036(4) -0.0254(4) 0.7180(2) 0.0272(10) Uani 1 1 d . . . . .
C4 C -0.1240(5) -0.1083(5) 0.7372(3) 0.0411(13) Uani 1 1 d . . . . .
H4 H -0.147587 -0.191724 0.731336 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2111(5) -0.0714(6) 0.7650(3) 0.0458(14) Uani 1 1 d . . . . .
H5 H -0.293711 -0.129644 0.776459 0.055 Uiso 1 1 calc R U . . .
C6 C -0.1778(5) 0.0494(6) 0.7760(3) 0.0423(13) Uani 1 1 d . . . . .
H6 H -0.237207 0.074543 0.794646 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0568(6) 0.1332(6) 0.7594(3) 0.0463(14) Uani 1 1 d . . . . .
H7 H -0.032041 0.216472 0.767970 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0290(5) 0.0961(5) 0.7302(3) 0.0389(12) Uani 1 1 d . . . . .
H8 H 0.111233 0.154651 0.718291 0.047 Uiso 1 1 calc R U . . .
N11 N 0.5271(3) 0.0935(3) 0.63850(18) 0.0199(7) Uani 1 1 d . . . . .
C12 C 0.5592(4) 0.2007(4) 0.6725(2) 0.0268(9) Uani 1 1 d . . . . .
H12 H 0.496194 0.212357 0.698620 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6795(4) 0.2949(4) 0.6713(2) 0.0250(9) Uani 1 1 d . . . . .
H13 H 0.698002 0.369197 0.696593 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7746(4) 0.2819(4) 0.6330(2) 0.0197(8) Uani 1 1 d . . . . .
C15 C 0.7415(4) 0.1686(4) 0.6008(2) 0.0203(8) Uani 1 1 d . . . . .
H15 H 0.803674 0.153984 0.575905 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6197(4) 0.0768(4) 0.6043(2) 0.0198(8) Uani 1 1 d . . . . .
C17 C 0.5791(4) -0.0450(4) 0.5715(2) 0.0195(8) Uani 1 1 d . . . . .
C18 C 0.6626(4) -0.0849(4) 0.5422(2) 0.0221(8) Uani 1 1 d . . . . .
H18 H 0.750717 -0.031060 0.541660 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6190(4) -0.2022(4) 0.5138(2) 0.0247(9) Uani 1 1 d . . . . .
C20 C 0.4887(5) -0.2738(4) 0.5135(3) 0.0288(10) Uani 1 1 d . . . . .
H20 H 0.453715 -0.353594 0.492578 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4092(4) -0.2310(4) 0.5430(2) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.320556 -0.282982 0.542485 0.032 Uiso 1 1 calc R U . . .
N22 N 0.4522(3) -0.1188(3) 0.57247(18) 0.0195(7) Uani 1 1 d . . . . .
C23 C 0.9040(4) 0.3892(4) 0.6247(2) 0.0214(8) Uani 1 1 d . . . . .
C24 C 0.8834(5) 0.4720(4) 0.5730(3) 0.0305(10) Uani 1 1 d . . . . .
H24A H 0.852136 0.429465 0.525393 0.046 Uiso 1 1 calc R U . . .
H24B H 0.964082 0.543833 0.567448 0.046 Uiso 1 1 calc R U . . .
H24C H 0.820912 0.495664 0.593014 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9566(4) 0.4586(5) 0.6977(3) 0.0312(10) Uani 1 1 d . . . . .
H25A H 0.897534 0.487170 0.717082 0.047 Uiso 1 1 calc R U . . .
H25B H 1.039256 0.527366 0.690884 0.047 Uiso 1 1 calc R U . . .
H25C H 0.966937 0.405579 0.732023 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0010(4) 0.3515(4) 0.5930(3) 0.0267(9) Uani 1 1 d . . . . .
H26A H 1.013421 0.297754 0.625855 0.040 Uiso 1 1 calc R U . . .
H26B H 1.082062 0.422948 0.587740 0.040 Uiso 1 1 calc R U . . .
H26C H 0.969513 0.309546 0.545316 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7092(5) -0.2520(4) 0.4879(3) 0.0300(10) Uani 1 1 d . . . . .
C28 C 0.6637(5) -0.3187(5) 0.4129(3) 0.0379(12) Uani 1 1 d . . . . .
H28A H 0.577238 -0.383617 0.415902 0.057 Uiso 1 1 calc R U . . .
H28B H 0.720718 -0.352553 0.397567 0.057 Uiso 1 1 calc R U . . .
H28C H 0.664346 -0.262394 0.377295 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7061(6) -0.3415(5) 0.5435(3) 0.0428(13) Uani 1 1 d . . . . .
H29A H 0.734161 -0.299740 0.591577 0.064 Uiso 1 1 calc R U . . .
H29B H 0.762970 -0.375671 0.528570 0.064 Uiso 1 1 calc R U . . .
H29C H 0.619267 -0.406098 0.545866 0.064 Uiso 1 1 calc R U . . .
C30 C 0.8451(5) -0.1530(5) 0.4831(3) 0.0373(12) Uani 1 1 d . . . . .
H30A H 0.846165 -0.092429 0.450728 0.056 Uiso 1 1 calc R U . . .
H30B H 0.899061 -0.187750 0.463818 0.056 Uiso 1 1 calc R U . . .
H30C H 0.877425 -0.115236 0.531704 0.056 Uiso 1 1 calc R U . . .
C51 C 0.5349(4) 0.3366(5) 0.8408(2) 0.0304(10) Uani 1 1 d . . . . .
H51 H 0.447276 0.280792 0.837075 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5721(4) 0.4432(4) 0.8126(2) 0.0265(9) Uani 1 1 d . . . . .
C53 C 0.4881(4) 0.4860(5) 0.7770(2) 0.0277(10) Uani 1 1 d . . . . .
C54 C 0.3569(5) 0.4303(5) 0.7857(3) 0.0386(12) Uani 1 1 d . . . . .
H54 H 0.320079 0.361796 0.814061 0.046 Uiso 1 1 calc R U . . .
C55 C 0.2799(5) 0.4720(6) 0.7543(3) 0.0406(13) Uani 1 1 d . . . . .
H55 H 0.190967 0.431490 0.761062 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3288(5) 0.5717(5) 0.7129(3) 0.0401(12) Uani 1 1 d . . . . .
H56 H 0.275142 0.601186 0.692084 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4589(5) 0.6274(6) 0.7027(3) 0.0417(13) Uani 1 1 d . . . . .
H57 H 0.494929 0.695316 0.673821 0.050 Uiso 1 1 calc R U . . .
C58 C 0.5363(5) 0.5849(5) 0.7343(3) 0.0363(11) Uani 1 1 d . . . . .
H58 H 0.625044 0.624530 0.726634 0.044 Uiso 1 1 calc R U . . .
N61 N 1.0120(3) 0.5881(3) 0.86780(19) 0.0219(7) Uani 1 1 d . . . . .
C62 C 1.0462(4) 0.6933(4) 0.8372(2) 0.0268(9) Uani 1 1 d . . . . .
H62 H 0.981899 0.708062 0.815048 0.032 Uiso 1 1 calc R U . . .
C63 C 1.1695(4) 0.7804(4) 0.8363(2) 0.0260(9) Uani 1 1 d . . . . .
H63 H 1.189062 0.852335 0.812590 0.031 Uiso 1 1 calc R U . . .
C64 C 1.2676(4) 0.7642(4) 0.8704(2) 0.0206(8) Uani 1 1 d . . . . .
C65 C 1.2317(4) 0.6547(4) 0.9009(2) 0.0216(8) Uani 1 1 d . . . . .
H65 H 1.294381 0.638880 0.924089 0.026 Uiso 1 1 calc R U . . .
C66 C 1.1065(4) 0.5681(4) 0.8982(2) 0.0208(8) Uani 1 1 d . . . . .
C67 C 1.0636(4) 0.4469(4) 0.9250(2) 0.0220(8) Uani 1 1 d . . . . .
C68 C 1.1465(4) 0.4047(4) 0.9481(2) 0.0244(9) Uani 1 1 d . . . . .
H68 H 1.235211 0.456909 0.950255 0.029 Uiso 1 1 calc R U . . .
C69 C 1.1031(5) 0.2872(4) 0.9685(2) 0.0272(9) Uani 1 1 d . . . . .
C70 C 0.9701(5) 0.2170(4) 0.9655(3) 0.0322(10) Uani 1 1 d . . . . .
H70 H 0.934342 0.136210 0.979348 0.039 Uiso 1 1 calc R U . . .
C71 C 0.8919(4) 0.2637(4) 0.9429(2) 0.0272(9) Uani 1 1 d . . . . .
H71 H 0.802667 0.214397 0.942467 0.033 Uiso 1 1 calc R U . . .
N72 N 0.9358(3) 0.3769(3) 0.92109(18) 0.0218(7) Uani 1 1 d . . . . .
C73 C 1.4026(4) 0.8656(4) 0.8751(2) 0.0238(9) Uani 1 1 d . . . . .
C74 C 1.4941(4) 0.8275(5) 0.9118(3) 0.0318(10) Uani 1 1 d . . . . .
H74A H 1.469489 0.808296 0.962061 0.048 Uiso 1 1 calc R U . . .
H74B H 1.580690 0.893308 0.911767 0.048 Uiso 1 1 calc R U . . .
H74C H 1.491058 0.756529 0.885145 0.048 Uiso 1 1 calc R U . . .
C75 C 1.4485(5) 0.9043(6) 0.7992(3) 0.0427(14) Uani 1 1 d . . . . .
H75A H 1.450930 0.837055 0.770940 0.064 Uiso 1 1 calc R U . . .
H75B H 1.533825 0.972158 0.802951 0.064 Uiso 1 1 calc R U . . .
H75C H 1.390148 0.928541 0.774885 0.064 Uiso 1 1 calc R U . . .
C76 C 1.4002(5) 0.9710(5) 0.9188(3) 0.0398(12) Uani 1 1 d . . . . .
H76A H 1.341093 0.994739 0.894904 0.060 Uiso 1 1 calc R U . . .
H76B H 1.485600 1.038817 0.921465 0.060 Uiso 1 1 calc R U . . .
H76C H 1.372340 0.947147 0.968019 0.060 Uiso 1 1 calc R U . . .
C77 C 1.1921(5) 0.2343(4) 0.9875(3) 0.0339(11) Uani 1 1 d . . . . .
C78 C 1.1512(6) 0.1672(5) 1.0583(3) 0.0442(13) Uani 1 1 d . . . . .
H78A H 1.155352 0.223562 1.098218 0.066 Uiso 1 1 calc R U . . .
H78B H 1.208220 0.132216 1.069847 0.066 Uiso 1 1 calc R U . . .
H78C H 1.063897 0.103031 1.051774 0.066 Uiso 1 1 calc R U . . .
C79 C 1.1809(6) 0.1435(5) 0.9245(3) 0.0468(14) Uani 1 1 d . . . . .
H79A H 1.093680 0.078620 0.920583 0.070 Uiso 1 1 calc R U . . .
H79B H 1.239705 0.109719 0.934200 0.070 Uiso 1 1 calc R U . . .
H79C H 1.202109 0.184500 0.878803 0.070 Uiso 1 1 calc R U . . .
C80 C 1.3295(5) 0.3299(5) 0.9972(3) 0.0385(12) Uani 1 1 d . . . . .
H80A H 1.356283 0.373016 0.952482 0.058 Uiso 1 1 calc R U . . .
H80B H 1.383857 0.291579 1.007723 0.058 Uiso 1 1 calc R U . . .
H80C H 1.336941 0.386562 1.037730 0.058 Uiso 1 1 calc R U . . .
S1 S 0.15968(11) -0.20991(11) 0.60665(7) 0.0315(3) Uani 1 1 d . . . . .
S2 S 0.24957(10) 0.03904(10) 0.69282(6) 0.0256(2) Uani 1 1 d . . . . .
S11 S 0.63988(11) 0.29480(11) 0.88442(7) 0.0316(3) Uani 1 1 d . . . . .
S12 S 0.73649(10) 0.54565(10) 0.81747(6) 0.0261(2) Uani 1 1 d . . . . .
Pt1 Pt 0.34802(2) -0.04835(2) 0.62691(2) 0.01977(5) Uani 1 1 d . . . . .
Pt2 Pt 0.83135(2) 0.45153(2) 0.87466(2) 0.02187(5) Uani 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
C1 C2 1.327(7) . ?
C1 S1 1.741(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.481(6) . ?
C2 S2 1.768(4) . ?
C3 C4 1.390(7) . ?
C3 C8 1.394(7) . ?
C4 C5 1.395(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N11 C12 1.339(6) . ?
N11 C16 1.357(5) . ?
N11 Pt1 2.056(4) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 C23 1.525(6) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.472(6) . ?
C17 N22 1.359(5) . ?
C17 C18 1.393(6) . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(7) . ?
C19 C27 1.525(6) . ?
C20 C21 1.378(7) . ?
C20 H20 0.9500 . ?
C21 N22 1.342(6) . ?
C21 H21 0.9500 . ?
N22 Pt1 2.053(4) . ?
C23 C25 1.528(6) . ?
C23 C24 1.531(6) . ?
C23 C26 1.533(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.527(7) . ?
C27 C29 1.539(7) . ?
C27 C28 1.539(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C51 C52 1.332(7) . ?
C51 S11 1.748(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.481(7) . ?
C52 S12 1.776(5) . ?
C53 C58 1.389(7) . ?
C53 C54 1.397(7) . ?
C54 C55 1.369(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N61 C62 1.343(6) . ?
N61 C66 1.368(5) . ?
N61 Pt2 2.052(4) . ?
C62 C63 1.368(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.408(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(6) . ?
C64 C73 1.521(6) . ?
C65 C66 1.380(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.474(6) . ?
C67 N72 1.359(6) . ?
C67 C68 1.376(6) . ?
C68 C69 1.390(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.410(7) . ?
C69 C77 1.517(7) . ?
C70 C71 1.366(7) . ?
C70 H70 0.9500 . ?
C71 N72 1.350(6) . ?
C71 H71 0.9500 . ?
N72 Pt2 2.051(4) . ?
C73 C75 1.523(6) . ?
C73 C76 1.523(7) . ?
C73 C74 1.526(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.521(8) . ?
C77 C78 1.542(7) . ?
C77 C79 1.548(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
S1 Pt1 2.2398(12) . ?
S2 Pt1 2.2515(11) . ?
S11 Pt2 2.2395(12) . ?
S12 Pt2 2.2410(11) . ?

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
C2 C1 S1 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
S1 C1 H1 118.3 . . ?
C1 C2 C3 124.4(4) . . ?
C1 C2 S2 118.9(4) . . ?
C3 C2 S2 116.7(4) . . ?
C4 C3 C8 117.6(5) . . ?
C4 C3 C2 121.3(5) . . ?
C8 C3 C2 121.2(4) . . ?
C3 C4 C5 121.2(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 120.3(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C12 N11 C16 117.7(4) . . ?
C12 N11 Pt1 126.8(3) . . ?
C16 N11 Pt1 115.3(3) . . ?
N11 C12 C13 122.8(4) . . ?
N11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 116.0(4) . . ?
C15 C14 C23 123.1(4) . . ?
C13 C14 C23 120.7(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N11 C16 C15 121.7(4) . . ?
N11 C16 C17 114.7(4) . . ?
C15 C16 C17 123.6(4) . . ?
N22 C17 C18 121.3(4) . . ?
N22 C17 C16 115.1(4) . . ?
C18 C17 C16 123.6(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 116.2(4) . . ?
C20 C19 C27 121.5(4) . . ?
C18 C19 C27 122.2(4) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
N22 C21 C20 122.6(4) . . ?
N22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 N22 C17 117.9(4) . . ?
C21 N22 Pt1 126.8(3) . . ?
C17 N22 Pt1 115.2(3) . . ?
C14 C23 C25 111.0(3) . . ?
C14 C23 C24 106.8(4) . . ?
C25 C23 C24 108.6(4) . . ?
C14 C23 C26 112.1(4) . . ?
C25 C23 C26 108.8(4) . . ?
C24 C23 C26 109.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C30 111.9(4) . . ?
C19 C27 C29 107.1(4) . . ?
C30 C27 C29 109.4(4) . . ?
C19 C27 C28 110.2(4) . . ?
C30 C27 C28 109.1(4) . . ?
C29 C27 C28 109.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C51 S11 123.0(4) . . ?
C52 C51 H51 118.5 . . ?
S11 C51 H51 118.5 . . ?
C51 C52 C53 125.9(4) . . ?
C51 C52 S12 118.3(4) . . ?
C53 C52 S12 115.8(3) . . ?
C58 C53 C54 116.7(5) . . ?
C58 C53 C52 121.6(4) . . ?
C54 C53 C52 121.7(5) . . ?
C55 C54 C53 121.5(5) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 121.5(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 117.9(5) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 H56 121.1 . . ?
C58 C57 C56 120.5(5) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C53 121.9(5) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C62 N61 C66 117.4(4) . . ?
C62 N61 Pt2 127.1(3) . . ?
C66 N61 Pt2 115.5(3) . . ?
N61 C62 C63 123.0(4) . . ?
N61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 116.0(4) . . ?
C65 C64 C73 123.7(4) . . ?
C63 C64 C73 120.3(4) . . ?
C66 C65 C64 121.3(4) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
N61 C66 C65 121.7(4) . . ?
N61 C66 C67 114.5(4) . . ?
C65 C66 C67 123.8(4) . . ?
N72 C67 C68 122.2(4) . . ?
N72 C67 C66 114.8(4) . . ?
C68 C67 C66 122.9(4) . . ?
C67 C68 C69 121.3(4) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C70 115.5(4) . . ?
C68 C69 C77 122.7(4) . . ?
C70 C69 C77 121.7(4) . . ?
C71 C70 C69 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
N72 C71 C70 123.0(4) . . ?
N72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 N72 C67 117.2(4) . . ?
C71 N72 Pt2 126.9(3) . . ?
C67 N72 Pt2 115.7(3) . . ?
C64 C73 C75 110.1(4) . . ?
C64 C73 C76 107.5(4) . . ?
C75 C73 C76 109.0(4) . . ?
C64 C73 C74 111.6(4) . . ?
C75 C73 C74 108.6(4) . . ?
C76 C73 C74 110.0(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C69 C77 C80 112.2(4) . . ?
C69 C77 C78 109.9(4) . . ?
C80 C77 C78 109.0(4) . . ?
C69 C77 C79 107.3(4) . . ?
C80 C77 C79 109.4(4) . . ?
C78 C77 C79 108.9(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C1 S1 Pt1 104.12(17) . . ?
C2 S2 Pt1 104.80(17) . . ?
C51 S11 Pt2 104.48(17) . . ?
C52 S12 Pt2 105.56(17) . . ?
N22 Pt1 N11 79.26(14) . . ?
N22 Pt1 S1 95.85(10) . . ?
N11 Pt1 S1 174.94(10) . . ?
N22 Pt1 S2 174.86(10) . . ?
N11 Pt1 S2 96.24(10) . . ?
S1 Pt1 S2 88.71(4) . . ?
N72 Pt2 N61 79.20(14) . . ?
N72 Pt2 S11 97.09(11) . . ?
N61 Pt2 S11 176.24(11) . . ?
N72 Pt2 S12 173.71(10) . . ?
N61 Pt2 S12 95.09(11) . . ?
S11 Pt2 S12 88.59(4) . . ?

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
S1 C1 C2 C3 176.2(3) . . . . ?
S1 C1 C2 S2 -1.9(6) . . . . ?
C1 C2 C3 C4 23.8(7) . . . . ?
S2 C2 C3 C4 -158.0(4) . . . . ?
C1 C2 C3 C8 -155.5(5) . . . . ?
S2 C2 C3 C8 22.6(6) . . . . ?
C8 C3 C4 C5 2.5(8) . . . . ?
C2 C3 C4 C5 -176.9(5) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C5 C6 C7 C8 1.7(9) . . . . ?
C6 C7 C8 C3 -1.1(9) . . . . ?
C4 C3 C8 C7 -1.1(8) . . . . ?
C2 C3 C8 C7 178.3(5) . . . . ?
C16 N11 C12 C13 3.0(6) . . . . ?
Pt1 N11 C12 C13 -173.2(3) . . . . ?
N11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 -3.3(6) . . . . ?
C12 C13 C14 C23 173.5(4) . . . . ?
C13 C14 C15 C16 2.6(6) . . . . ?
C23 C14 C15 C16 -174.1(4) . . . . ?
C12 N11 C16 C15 -3.7(6) . . . . ?
Pt1 N11 C16 C15 173.0(3) . . . . ?
C12 N11 C16 C17 176.9(4) . . . . ?
Pt1 N11 C16 C17 -6.4(4) . . . . ?
C14 C15 C16 N11 0.8(6) . . . . ?
C14 C15 C16 C17 -179.8(4) . . . . ?
N11 C16 C17 N22 7.4(5) . . . . ?
C15 C16 C17 N22 -172.0(4) . . . . ?
N11 C16 C17 C18 -171.5(4) . . . . ?
C15 C16 C17 C18 9.1(6) . . . . ?
N22 C17 C18 C19 -0.8(6) . . . . ?
C16 C17 C18 C19 178.1(4) . . . . ?
C17 C18 C19 C20 2.8(6) . . . . ?
C17 C18 C19 C27 -174.1(4) . . . . ?
C18 C19 C20 C21 -2.9(7) . . . . ?
C27 C19 C20 C21 174.1(4) . . . . ?
C19 C20 C21 N22 0.9(7) . . . . ?
C20 C21 N22 C17 1.2(6) . . . . ?
C20 C21 N22 Pt1 -173.6(3) . . . . ?
C18 C17 N22 C21 -1.3(6) . . . . ?
C16 C17 N22 C21 179.7(3) . . . . ?
C18 C17 N22 Pt1 174.2(3) . . . . ?
C16 C17 N22 Pt1 -4.8(4) . . . . ?
C15 C14 C23 C25 -135.5(4) . . . . ?
C13 C14 C23 C25 48.0(5) . . . . ?
C15 C14 C23 C24 106.3(5) . . . . ?
C13 C14 C23 C24 -70.3(5) . . . . ?
C15 C14 C23 C26 -13.6(6) . . . . ?
C13 C14 C23 C26 169.9(4) . . . . ?
C20 C19 C27 C30 171.9(4) . . . . ?
C18 C19 C27 C30 -11.3(6) . . . . ?
C20 C19 C27 C29 -68.3(6) . . . . ?
C18 C19 C27 C29 108.5(5) . . . . ?
C20 C19 C27 C28 50.3(6) . . . . ?
C18 C19 C27 C28 -132.9(5) . . . . ?
S11 C51 C52 C53 -178.0(3) . . . . ?
S11 C51 C52 S12 1.7(6) . . . . ?
C51 C52 C53 C58 -164.5(5) . . . . ?
S12 C52 C53 C58 15.7(6) . . . . ?
C51 C52 C53 C54 16.7(7) . . . . ?
S12 C52 C53 C54 -163.1(4) . . . . ?
C58 C53 C54 C55 -0.6(8) . . . . ?
C52 C53 C54 C55 178.2(5) . . . . ?
C53 C54 C55 C56 -0.5(9) . . . . ?
C54 C55 C56 C57 1.3(9) . . . . ?
C55 C56 C57 C58 -1.1(9) . . . . ?
C56 C57 C58 C53 0.1(9) . . . . ?
C54 C53 C58 C57 0.8(8) . . . . ?
C52 C53 C58 C57 -178.0(5) . . . . ?
C66 N61 C62 C63 -1.1(7) . . . . ?
Pt2 N61 C62 C63 178.7(3) . . . . ?
N61 C62 C63 C64 -2.0(7) . . . . ?
C62 C63 C64 C65 2.8(6) . . . . ?
C62 C63 C64 C73 -174.6(4) . . . . ?
C63 C64 C65 C66 -0.7(6) . . . . ?
C73 C64 C65 C66 176.6(4) . . . . ?
C62 N61 C66 C65 3.2(6) . . . . ?
Pt2 N61 C66 C65 -176.6(3) . . . . ?
C62 N61 C66 C67 -174.8(4) . . . . ?
Pt2 N61 C66 C67 5.4(5) . . . . ?
C64 C65 C66 N61 -2.4(6) . . . . ?
C64 C65 C66 C67 175.5(4) . . . . ?
N61 C66 C67 N72 -5.3(5) . . . . ?
C65 C66 C67 N72 176.7(4) . . . . ?
N61 C66 C67 C68 170.9(4) . . . . ?
C65 C66 C67 C68 -7.1(7) . . . . ?
N72 C67 C68 C69 0.3(7) . . . . ?
C66 C67 C68 C69 -175.7(4) . . . . ?
C67 C68 C69 C70 -1.6(7) . . . . ?
C67 C68 C69 C77 174.2(4) . . . . ?
C68 C69 C70 C71 0.9(7) . . . . ?
C77 C69 C70 C71 -175.0(4) . . . . ?
C69 C70 C71 N72 1.2(7) . . . . ?
C70 C71 N72 C67 -2.5(6) . . . . ?
C70 C71 N72 Pt2 172.1(4) . . . . ?
C68 C67 N72 C71 1.8(6) . . . . ?
C66 C67 N72 C71 178.1(4) . . . . ?
C68 C67 N72 Pt2 -173.5(3) . . . . ?
C66 C67 N72 Pt2 2.8(4) . . . . ?
C65 C64 C73 C75 125.4(5) . . . . ?
C63 C64 C73 C75 -57.5(6) . . . . ?
C65 C64 C73 C76 -115.9(5) . . . . ?
C63 C64 C73 C76 61.2(5) . . . . ?
C65 C64 C73 C74 4.7(6) . . . . ?
C63 C64 C73 C74 -178.1(4) . . . . ?
C68 C69 C77 C80 12.0(7) . . . . ?
C70 C69 C77 C80 -172.4(4) . . . . ?
C68 C69 C77 C78 133.4(5) . . . . ?
C70 C69 C77 C78 -51.0(6) . . . . ?
C68 C69 C77 C79 -108.2(5) . . . . ?
C70 C69 C77 C79 67.3(6) . . . . ?
C2 C1 S1 Pt1 -1.0(5) . . . . ?
C1 C2 S2 Pt1 3.7(4) . . . . ?
C3 C2 S2 Pt1 -174.5(3) . . . . ?
C52 C51 S11 Pt2 -2.3(4) . . . . ?
C51 C52 S12 Pt2 -0.2(4) . . . . ?
C53 C52 S12 Pt2 179.6(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR KY406                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
