# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_pdpip
_database_code_depnum_ccdc_archive 'CCDC 1040215'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H18 N2 Pd S7'
_chemical_formula_sum            'C13 H18 N2 Pd S7'
_chemical_formula_weight         533.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn


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

_cell_length_a                   9.687(2)
_cell_length_b                   17.320(5)
_cell_length_c                   12.544(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.034(7)
_cell_angle_gamma                90.00
_cell_volume                     2001.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10988
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      28.03

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24254
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.03
_reflns_number_total             4810
_reflns_number_gt                3432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    Sir97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0305P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4810
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.45593(2) 0.392872(11) 0.306243(17) 0.04016(7) Uani 1 1 d . . .
S3 S 0.40626(9) 0.52065(4) 0.26213(7) 0.0536(2) Uani 1 1 d . . .
S2 S 0.58982(9) 0.38384(4) 0.18555(7) 0.05101(19) Uani 1 1 d . . .
S1 S 0.50898(9) 0.26687(4) 0.35054(7) 0.05161(19) Uani 1 1 d . . .
S4 S 0.33045(9) 0.39713(4) 0.43321(6) 0.05126(19) Uani 1 1 d . . .
S6 S 0.26125(9) 0.63967(4) 0.36927(7) 0.0551(2) Uani 1 1 d . . .
S7 S 0.08549(9) 0.69124(5) 0.51457(8) 0.0721(3) Uani 1 1 d . . .
S5 S 0.19277(9) 0.53059(5) 0.51605(7) 0.0560(2) Uani 1 1 d . . .
N1 N 0.6698(3) 0.16716(13) 0.2832(2) 0.0501(6) Uani 1 1 d . . .
N2 N 0.7840(2) 0.27987(13) 0.17567(19) 0.0467(6) Uani 1 1 d . . .
C1 C 0.6232(3) 0.23907(15) 0.2802(2) 0.0427(6) Uani 1 1 d . . .
C2 C 0.6739(3) 0.29683(15) 0.2127(2) 0.0426(6) Uani 1 1 d . . .
C3 C 0.8574(3) 0.20523(17) 0.2034(3) 0.0593(8) Uani 1 1 d . . .
H3A H 0.9340 0.2092 0.2745 0.071 Uiso 1 1 calc R . .
H3B H 0.9016 0.1916 0.1463 0.071 Uiso 1 1 calc R . .
C7 C 0.7607(6) 0.0910(2) 0.4523(3) 0.1232(19) Uani 1 1 d . . .
H7A H 0.7939 0.1383 0.4919 0.185 Uiso 1 1 calc R . .
H7B H 0.8366 0.0695 0.4272 0.185 Uiso 1 1 calc R . .
H7C H 0.7353 0.0550 0.5014 0.185 Uiso 1 1 calc R . .
C10 C 0.7607(4) 0.3264(2) -0.0130(3) 0.0889(12) Uani 1 1 d . . .
H10A H 0.6580 0.3299 -0.0252 0.133 Uiso 1 1 calc R . .
H10B H 0.7833 0.2768 -0.0376 0.133 Uiso 1 1 calc R . .
H10C H 0.7898 0.3662 -0.0548 0.133 Uiso 1 1 calc R . .
C11 C 0.2876(3) 0.49419(15) 0.4295(2) 0.0436(6) Uani 1 1 d . . .
C13 C 0.1793(3) 0.62352(16) 0.4695(2) 0.0486(7) Uani 1 1 d . . .
C12 C 0.3187(3) 0.54520(15) 0.3596(2) 0.0440(6) Uani 1 1 d . . .
C5 C 0.6311(4) 0.10680(17) 0.3538(3) 0.0700(10) Uani 1 1 d . . .
H5 H 0.5540 0.1272 0.3812 0.084 Uiso 1 1 calc R . .
C9 C 1.0054(4) 0.3315(2) 0.1410(4) 0.0940(13) Uani 1 1 d . . .
H9A H 1.0318 0.2845 0.1117 0.141 Uiso 1 1 calc R . .
H9B H 1.0477 0.3322 0.2211 0.141 Uiso 1 1 calc R . .
H9C H 1.0405 0.3749 0.1093 0.141 Uiso 1 1 calc R . .
C4 C 0.7542(4) 0.14410(17) 0.2106(3) 0.0594(8) Uani 1 1 d . . .
H4A H 0.6890 0.1332 0.1362 0.071 Uiso 1 1 calc R . .
H4B H 0.8073 0.0972 0.2396 0.071 Uiso 1 1 calc R . .
C8 C 0.8412(4) 0.33624(17) 0.1111(3) 0.0638(9) Uani 1 1 d . . .
H8 H 0.8178 0.3879 0.1324 0.077 Uiso 1 1 calc R . .
C6 C 0.5766(4) 0.03552(19) 0.2884(4) 0.0931(13) Uani 1 1 d . . .
H6A H 0.6564 0.0083 0.2756 0.140 Uiso 1 1 calc R . .
H6B H 0.5074 0.0491 0.2178 0.140 Uiso 1 1 calc R . .
H6C H 0.5308 0.0031 0.3297 0.140 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd S1 2.2714(9) . ?
Pd S2 2.2837(8) . ?
Pd S4 2.2842(8) . ?
Pd S3 2.2959(10) . ?
S3 C12 1.743(3) . ?
S2 C2 1.696(3) . ?
S1 C1 1.685(3) . ?
S4 C11 1.729(3) . ?
S6 C13 1.705(3) . ?
S6 C12 1.745(3) . ?
S7 C13 1.685(3) . ?
S5 C13 1.704(3) . ?
S5 C11 1.743(3) . ?
N1 C1 1.321(3) . ?
N1 C4 1.456(3) . ?
N1 C5 1.491(4) . ?
N2 C2 1.321(3) . ?
N2 C3 1.465(3) . ?
N2 C8 1.482(4) . ?
C1 C2 1.489(4) . ?
C3 C4 1.479(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 C5 1.489(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 C8 1.520(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.343(4) . ?
C5 C6 1.486(5) . ?
C5 H5 0.9800 . ?
C9 C8 1.519(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
S1 Pd S2 87.96(3) . . ?
S1 Pd S4 89.39(3) . . ?
S2 Pd S4 176.85(3) . . ?
S1 Pd S3 179.07(3) . . ?
S2 Pd S3 91.48(3) . . ?
S4 Pd S3 91.14(3) . . ?
C12 S3 Pd 100.21(9) . . ?
C2 S2 Pd 105.29(10) . . ?
C1 S1 Pd 106.38(10) . . ?
C11 S4 Pd 100.83(9) . . ?
C13 S6 C12 97.39(13) . . ?
C13 S5 C11 97.31(13) . . ?
C1 N1 C4 119.6(2) . . ?
C1 N1 C5 122.2(2) . . ?
C4 N1 C5 118.2(2) . . ?
C2 N2 C3 119.9(2) . . ?
C2 N2 C8 121.7(2) . . ?
C3 N2 C8 118.3(2) . . ?
N1 C1 C2 118.7(2) . . ?
N1 C1 S1 121.9(2) . . ?
C2 C1 S1 119.44(19) . . ?
N2 C2 C1 119.6(2) . . ?
N2 C2 S2 121.1(2) . . ?
C1 C2 S2 119.26(19) . . ?
N2 C3 C4 111.0(2) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S4 123.8(2) . . ?
C12 C11 S5 115.9(2) . . ?
S4 C11 S5 120.24(16) . . ?
S7 C13 S5 122.30(18) . . ?
S7 C13 S6 123.77(18) . . ?
S5 C13 S6 113.85(15) . . ?
C11 C12 S3 123.6(2) . . ?
C11 C12 S6 115.5(2) . . ?
S3 C12 S6 120.83(16) . . ?
C6 C5 C7 111.7(3) . . ?
C6 C5 N1 111.5(3) . . ?
C7 C5 N1 108.6(3) . . ?
C6 C5 H5 108.3 . . ?
C7 C5 H5 108.3 . . ?
N1 C5 H5 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C4 C3 111.3(2) . . ?
N1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C8 C9 111.7(3) . . ?
N2 C8 C10 109.0(3) . . ?
C9 C8 C10 114.4(3) . . ?
N2 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C10 C8 H8 107.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.03
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_pt409
_database_code_depnum_ccdc_archive 'CCDC 1040216'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H18 N2 Pt S7'
_chemical_formula_sum            'C13 H18 N2 Pt S7'
_chemical_formula_weight         621.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  -P2ac2ab


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

_cell_length_a                   14.578(1)
_cell_length_b                   16.218(1)
_cell_length_c                   16.257(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3843.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15592
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.03

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    8.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41982
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.03
_reflns_number_total             4218
_reflns_number_gt                2956
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Smart
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    Sir97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4218
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.487806(13) 0.130981(12) 0.829746(11) 0.02303(8) Uani 1 1 d . . .
S3 S 0.37745(9) 0.13986(10) 0.73084(8) 0.0304(3) Uani 1 1 d . . .
S1 S 0.59398(9) 0.12044(10) 0.93176(8) 0.0313(3) Uani 1 1 d . . .
S2 S 0.38070(9) 0.15258(9) 0.92918(8) 0.0286(3) Uani 1 1 d . . .
S6 S 0.39114(9) 0.12699(10) 0.54521(8) 0.0329(3) Uani 1 1 d . . .
S4 S 0.59812(9) 0.10800(10) 0.73264(8) 0.0304(3) Uani 1 1 d . . .
S5 S 0.58593(9) 0.10366(10) 0.54706(8) 0.0322(3) Uani 1 1 d . . .
S7 S 0.48857(10) 0.11085(12) 0.38520(8) 0.0404(4) Uani 1 1 d . . .
C8 C 0.2866(3) 0.1171(3) 1.0897(3) 0.0259(12) Uani 1 1 d . . .
H8 H 0.2681 0.0998 1.0344 0.031 Uiso 1 1 calc R . .
C10 C 0.2538(4) 0.0503(4) 1.1489(4) 0.0374(15) Uani 1 1 d . . .
H10A H 0.2812 -0.0014 1.1343 0.056 Uiso 1 1 calc R . .
H10B H 0.1882 0.0457 1.1457 0.056 Uiso 1 1 calc R . .
H10C H 0.2712 0.0647 1.2041 0.056 Uiso 1 1 calc R . .
N2 N 0.5799(3) 0.1415(3) 1.0925(2) 0.0258(10) Uani 1 1 d . . .
N1 N 0.3885(3) 0.1239(3) 1.0891(2) 0.0224(9) Uani 1 1 d . . .
C7 C 0.7125(4) 0.0533(4) 1.1151(4) 0.0455(17) Uani 1 1 d . . .
H7A H 0.6866 0.0353 1.1663 0.068 Uiso 1 1 calc R . .
H7B H 0.7782 0.0518 1.1185 0.068 Uiso 1 1 calc R . .
H7C H 0.6923 0.0175 1.0717 0.068 Uiso 1 1 calc R . .
C11 C 0.5324(4) 0.1132(3) 0.6455(3) 0.0230(8) Uani 1 1 d . . .
C2 C 0.4345(3) 0.1358(3) 1.0205(3) 0.0195(10) Uani 1 1 d . . .
C5 C 0.6819(3) 0.1394(4) 1.0975(3) 0.0299(13) Uani 1 1 d . . .
H5 H 0.7056 0.1544 1.0431 0.036 Uiso 1 1 calc R . .
C1 C 0.5366(3) 0.1341(3) 1.0219(3) 0.0219(10) Uani 1 1 d . . .
C9 C 0.2432(4) 0.1990(4) 1.1048(4) 0.0383(15) Uani 1 1 d . . .
H9A H 0.2660 0.2216 1.1554 0.057 Uiso 1 1 calc R . .
H9B H 0.1779 0.1925 1.1083 0.057 Uiso 1 1 calc R . .
H9C H 0.2578 0.2356 1.0602 0.057 Uiso 1 1 calc R . .
C6 C 0.7196(4) 0.2015(4) 1.1585(4) 0.0360(14) Uani 1 1 d . . .
H6A H 0.6933 0.2547 1.1478 0.054 Uiso 1 1 calc R . .
H6B H 0.7850 0.2045 1.1530 0.054 Uiso 1 1 calc R . .
H6C H 0.7042 0.1845 1.2134 0.054 Uiso 1 1 calc R . .
C12 C 0.4449(4) 0.1240(3) 0.6447(3) 0.0230(8) Uani 1 1 d . . .
C3 C 0.4378(3) 0.1122(4) 1.1661(3) 0.0294(13) Uani 1 1 d . . .
H3A H 0.4500 0.0539 1.1740 0.035 Uiso 1 1 calc R . .
H3B H 0.3999 0.1309 1.2115 0.035 Uiso 1 1 calc R . .
C13 C 0.4888(3) 0.1155(3) 0.4889(3) 0.0269(12) Uani 1 1 d . . .
C4 C 0.5269(4) 0.1587(4) 1.1667(3) 0.0314(13) Uani 1 1 d . . .
H4A H 0.5145 0.2174 1.1701 0.038 Uiso 1 1 calc R . .
H4B H 0.5623 0.1430 1.2147 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt S2 2.2746(13) . ?
Pt S1 2.2749(13) . ?
Pt S3 2.2790(13) . ?
Pt S4 2.2841(13) . ?
S3 C12 1.730(5) . ?
S1 C1 1.702(5) . ?
S2 C2 1.701(5) . ?
S6 C13 1.702(5) . ?
S6 C12 1.798(5) . ?
S4 C11 1.713(5) . ?
S5 C13 1.714(5) . ?
S5 C11 1.788(5) . ?
S7 C13 1.688(6) . ?
C8 N1 1.490(6) . ?
C8 C9 1.491(7) . ?
C8 C10 1.526(7) . ?
C8 H8 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C1 1.315(6) . ?
N2 C4 1.460(6) . ?
N2 C5 1.489(6) . ?
N1 C2 1.315(6) . ?
N1 C3 1.456(6) . ?
C7 C5 1.494(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.287(7) . ?
C2 C1 1.490(6) . ?
C5 C6 1.516(7) . ?
C5 H5 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 C4 1.502(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pt S1 87.74(5) . . ?
S2 Pt S3 90.41(4) . . ?
S1 Pt S3 177.90(5) . . ?
S2 Pt S4 178.40(5) . . ?
S1 Pt S4 90.72(5) . . ?
S3 Pt S4 91.13(5) . . ?
C12 S3 Pt 99.23(18) . . ?
C1 S1 Pt 106.48(17) . . ?
C2 S2 Pt 106.22(16) . . ?
C13 S6 C12 96.7(2) . . ?
C11 S4 Pt 99.75(18) . . ?
C13 S5 C11 97.1(3) . . ?
N1 C8 C9 111.0(5) . . ?
N1 C8 C10 111.7(4) . . ?
C9 C8 C10 113.3(5) . . ?
N1 C8 H8 106.8 . . ?
C9 C8 H8 106.8 . . ?
C10 C8 H8 106.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 N2 C4 119.0(4) . . ?
C1 N2 C5 121.7(4) . . ?
C4 N2 C5 119.2(4) . . ?
C2 N1 C3 119.8(4) . . ?
C2 N1 C8 121.6(4) . . ?
C3 N1 C8 118.4(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 S4 124.7(4) . . ?
C12 C11 S5 115.8(4) . . ?
S4 C11 S5 119.5(3) . . ?
N1 C2 C1 119.6(4) . . ?
N1 C2 S2 121.9(3) . . ?
C1 C2 S2 118.5(3) . . ?
N2 C5 C7 109.3(5) . . ?
N2 C5 C6 112.5(4) . . ?
C7 C5 C6 112.8(5) . . ?
N2 C5 H5 107.3 . . ?
C7 C5 H5 107.3 . . ?
C6 C5 H5 107.3 . . ?
N2 C1 C2 119.4(4) . . ?
N2 C1 S1 121.8(4) . . ?
C2 C1 S1 118.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 S3 125.1(4) . . ?
C11 C12 S6 116.4(4) . . ?
S3 C12 S6 118.5(3) . . ?
N1 C3 C4 111.5(4) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
S7 C13 S6 122.7(3) . . ?
S7 C13 S5 123.2(3) . . ?
S6 C13 S5 114.0(3) . . ?
N2 C4 C3 110.9(4) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.751
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.172

#END





