# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_gyan99m
_database_code_depnum_ccdc_archive 'CCDC 1014070'
_audit_update_record             
;
2014-07-15 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Cl2 Pd S2'
_chemical_formula_sum            'C14 H14 Cl2 Pd S2 '
_chemical_formula_weight         423.69

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'
Cl Cl 0.1484 0.1585 '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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   19.409(10)
_cell_length_b                   8.198(4)
_cell_length_c                   12.590(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.942(7)
_cell_angle_gamma                90.00
_cell_volume                     1621.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Rods
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.553
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.207
_exptl_crystal_density_meas      1.721
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840.0
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4855
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1400
_reflns_number_gt                1307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0396P)²+0.7945P] 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         1400
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.264
_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
C4 C 0.2596(3) 0.1069(6) 0.7580(5) 0.0676(15) Uani 1 1 d . . .
H4 H 0.2782 0.1500 0.8391 0.081 Uiso 1 1 calc R . .
C3 C 0.3176(3) 0.0364(6) 0.7419(5) 0.0589(12) Uani 1 1 d . . .
H3 H 0.3748 0.0305 0.8121 0.071 Uiso 1 1 calc R . .
C5 C 0.1737(3) 0.1141(6) 0.6542(5) 0.0587(13) Uani 1 1 d . . .
H5 H 0.1349 0.1617 0.6656 0.070 Uiso 1 1 calc R . .
C2 C 0.2900(3) -0.0254(6) 0.6208(5) 0.0588(13) Uani 1 1 d . . .
H2 H 0.3291 -0.0719 0.6096 0.071 Uiso 1 1 calc R . .
C6 C 0.1465(2) 0.0499(5) 0.5339(4) 0.0386(9) Uani 1 1 d . . .
C1 C 0.2039(3) -0.0187(5) 0.5147(4) 0.0486(11) Uani 1 1 d . . .
H1 H 0.1855 -0.0593 0.4330 0.058 Uiso 1 1 calc R . .
Pd1 Pd 0.0000 -0.13146(4) 0.2500 0.02672(17) Uani 1 2 d S . .
S1 S 0.03575(6) 0.06716(14) 0.40161(10) 0.0465(3) Uani 1 1 d . . .
Cl1 Cl 0.03444(6) -0.32546(12) 0.40935(9) 0.0435(3) Uani 1 1 d . . .
C7 C 0.0395(4) 0.2493(5) 0.3207(5) 0.090(2) Uani 1 1 d . . .
H7A H 0.0407 0.3468 0.3654 0.108 Uiso 1 1 calc R . .
H7B H 0.0903 0.2477 0.3230 0.108 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C4 0.048(3) 0.100(4) 0.045(3) -0.023(3) 0.022(2) -0.012(3)
C3 0.036(2) 0.071(3) 0.049(3) -0.010(2) 0.013(2) -0.010(2)
C5 0.042(3) 0.079(3) 0.055(3) -0.031(2) 0.028(2) -0.010(2)
C2 0.032(2) 0.064(3) 0.074(3) -0.016(3) 0.028(2) -0.001(2)
C6 0.030(2) 0.040(2) 0.040(2) -0.0104(17) 0.0168(18) -0.0049(17)
C1 0.040(2) 0.056(3) 0.049(2) -0.018(2) 0.025(2) -0.0059(19)
Pd1 0.0233(2) 0.0240(2) 0.0265(2) 0.000 0.01108(17) 0.000
S1 0.0329(6) 0.0450(6) 0.0483(6) -0.0168(5) 0.0165(5) 0.0018(4)
Cl1 0.0455(6) 0.0396(5) 0.0392(5) 0.0107(4) 0.0214(5) 0.0046(4)
C7 0.088(4) 0.025(2) 0.085(4) 0.001(2) 0.010(3) 0.000(2)

_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
C4 C3 1.382(7) . ?
C4 C5 1.390(7) . ?
C4 H4 0.9300 . ?
C3 C2 1.381(6) . ?
C3 H3 0.9300 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9300 . ?
C2 C1 1.400(6) . ?
C2 H2 0.9300 . ?
C6 C1 1.389(6) . ?
C6 S1 1.793(4) . ?
C1 H1 0.9300 . ?
Pd1 S1 2.2851(14) . ?
Pd1 S1 2.2851(14) 2 ?
Pd1 Cl1 2.3296(13) 2 ?
Pd1 Cl1 2.3296(13) . ?
S1 C7 1.833(5) . ?
C7 C7 1.521(9) 2 ?
C7 H7A 0.9700 . ?
C7 H7B 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
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 S1 117.8(3) . . ?
C1 C6 S1 121.1(3) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
S1 Pd1 S1 89.11(8) . 2 ?
S1 Pd1 Cl1 177.22(4) . 2 ?
S1 Pd1 Cl1 88.52(6) 2 2 ?
S1 Pd1 Cl1 88.52(6) . . ?
S1 Pd1 Cl1 177.22(4) 2 . ?
Cl1 Pd1 Cl1 93.89(7) 2 . ?
C6 S1 C7 99.4(2) . . ?
C6 S1 Pd1 109.28(13) . . ?
C7 S1 Pd1 101.99(19) . . ?
C7 C7 S1 108.0(4) 2 . ?
C7 C7 H7A 110.1 2 . ?
S1 C7 H7A 110.1 . . ?
C7 C7 H7B 110.1 2 . ?
S1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?

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
C5 C4 C3 C2 1.0(8) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C3 C2 C1 -0.6(8) . . . . ?
C4 C5 C6 C1 -1.3(7) . . . . ?
C4 C5 C6 S1 -178.2(4) . . . . ?
C5 C6 C1 C2 1.6(7) . . . . ?
S1 C6 C1 C2 178.4(4) . . . . ?
C3 C2 C1 C6 -0.6(7) . . . . ?
C5 C6 S1 C7 97.1(4) . . . . ?
C1 C6 S1 C7 -79.8(4) . . . . ?
C5 C6 S1 Pd1 -156.5(3) . . . . ?
C1 C6 S1 Pd1 26.5(4) . . . . ?
S1 Pd1 S1 C6 -118.35(16) 2 . . . ?
Cl1 Pd1 S1 C6 63.09(15) . . . . ?
S1 Pd1 S1 C7 -13.8(2) 2 . . . ?
Cl1 Pd1 S1 C7 167.7(2) . . . . ?
C6 S1 C7 C7 158.3(6) . . . 2 ?
Pd1 S1 C7 C7 46.1(7) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.417
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.146
####################################################################### 
# 
# 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_gyn95m
_database_code_depnum_ccdc_archive 'CCDC 1014071'
_audit_update_record             
;
2014-07-15 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H16 Cl2 O Pd S Te'
_chemical_formula_sum            'C15 H16 Cl2 O Pd S Te'
_chemical_formula_weight         549.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   8.3567(16)
_cell_length_b                   14.188(3)
_cell_length_c                   14.676(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1740.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Rods
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.517
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.225
_exptl_crystal_density_meas      2.097
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048.0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16557
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3057
_reflns_number_gt                2944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0167P)²+5.4254P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(4)
_refine_ls_number_reflns         3057
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
C9 C 0.3357(9) 0.6316(6) 0.7000(5) 0.0390(17) Uani 1 1 d . . .
H9A H 0.3505 0.6556 0.7613 0.047 Uiso 1 1 calc R . .
H9B H 0.3387 0.5633 0.7023 0.047 Uiso 1 1 calc R . .
C5 C 0.4641(8) 0.4789(5) 0.5275(5) 0.0319(17) Uani 1 1 d . . .
C8 C 0.4686(9) 0.6681(5) 0.6381(5) 0.0408(18) Uani 1 1 d . . .
H8A H 0.5709 0.6445 0.6595 0.049 Uiso 1 1 calc R . .
H8B H 0.4716 0.7364 0.6410 0.049 Uiso 1 1 calc R . .
C6 C 0.4020(10) 0.4169(5) 0.4671(5) 0.045(2) Uani 1 1 d . . .
H6 H 0.3446 0.4388 0.4171 0.054 Uiso 1 1 calc R . .
C7 C 0.4238(12) 0.3197(6) 0.4795(7) 0.065(3) Uani 1 1 d . . .
H7 H 0.3813 0.2775 0.4375 0.078 Uiso 1 1 calc R . .
C2 C 0.5076(12) 0.2867(6) 0.5534(6) 0.051(2) Uani 1 1 d . . .
C4 C 0.5468(12) 0.4452(6) 0.6002(6) 0.061(3) Uani 1 1 d . . .
H4 H 0.5912 0.4875 0.6415 0.073 Uiso 1 1 calc R . .
C10 C 0.0072(9) 0.5981(7) 0.7158(5) 0.047(2) Uani 1 1 d . . .
C11 C 0.0252(11) 0.5025(6) 0.7198(6) 0.054(2) Uani 1 1 d . . .
H11 H 0.1106 0.4724 0.6914 0.065 Uiso 1 1 calc R . .
C3 C 0.5666(13) 0.3507(6) 0.6142(7) 0.064(3) Uani 1 1 d . . .
H3 H 0.6209 0.3297 0.6657 0.077 Uiso 1 1 calc R . .
C1 C 0.4861(14) 0.1282(6) 0.5022(9) 0.088(3) Uani 1 1 d . . .
H1A H 0.3735 0.1338 0.4905 0.133 Uiso 1 1 calc R . .
H1B H 0.5095 0.0654 0.5227 0.133 Uiso 1 1 calc R . .
H1C H 0.5446 0.1409 0.4473 0.133 Uiso 1 1 calc R . .
C14 C -0.2324(15) 0.5880(15) 0.8027(8) 0.122(7) Uani 1 1 d . . .
H14 H -0.3191 0.6169 0.8310 0.146 Uiso 1 1 calc R . .
C15 C -0.1204(11) 0.6426(9) 0.7551(6) 0.079(3) Uani 1 1 d . . .
H15 H -0.1325 0.7075 0.7504 0.095 Uiso 1 1 calc R . .
C13 C -0.2149(18) 0.4942(14) 0.8076(9) 0.126(8) Uani 1 1 d . . .
H13 H -0.2900 0.4581 0.8387 0.151 Uiso 1 1 calc R . .
C12 C -0.0892(14) 0.4524(10) 0.7678(8) 0.099(5) Uani 1 1 d . . .
H12 H -0.0785 0.3874 0.7726 0.119 Uiso 1 1 calc R . .
O1 O 0.5314(8) 0.1937(4) 0.5703(4) 0.0620(18) Uani 1 1 d . . .
Pd1 Pd 0.13377(6) 0.62983(3) 0.50604(4) 0.02797(13) Uani 1 1 d . . .
S1 S 0.1428(2) 0.67118(12) 0.65469(12) 0.0341(4) Uani 1 1 d . . .
Te1 Te 0.43322(5) 0.62537(3) 0.50141(4) 0.03371(13) Uani 1 1 d . . .
Cl1 Cl 0.1434(3) 0.59363(14) 0.35128(12) 0.0476(5) Uani 1 1 d . . .
Cl2 Cl -0.1498(2) 0.63996(12) 0.50884(14) 0.0441(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C9 0.036(4) 0.041(4) 0.040(4) -0.003(4) -0.012(3) -0.007(4)
C5 0.023(4) 0.027(3) 0.046(4) 0.001(3) -0.001(3) 0.002(3)
C8 0.038(5) 0.044(4) 0.041(4) -0.002(4) 0.001(4) 0.003(4)
C6 0.054(5) 0.036(4) 0.044(5) 0.009(3) -0.011(4) 0.003(4)
C7 0.089(7) 0.040(5) 0.066(7) -0.005(5) -0.020(6) -0.008(5)
C2 0.060(6) 0.041(5) 0.053(5) 0.010(4) -0.001(5) 0.008(4)
C4 0.074(7) 0.043(5) 0.065(6) -0.005(4) -0.029(5) 0.021(5)
C10 0.031(4) 0.087(7) 0.024(3) 0.016(4) -0.003(3) -0.009(4)
C11 0.044(5) 0.066(6) 0.053(5) 0.024(4) -0.018(4) -0.022(5)
C3 0.084(7) 0.053(6) 0.055(5) 0.001(4) -0.032(5) 0.015(5)
C1 0.115(9) 0.049(5) 0.102(8) 0.002(9) -0.023(9) -0.003(6)
C14 0.046(7) 0.27(2) 0.051(6) 0.038(11) 0.003(5) -0.025(12)
C15 0.049(6) 0.143(10) 0.045(5) 0.012(6) -0.002(5) 0.019(7)
C13 0.061(9) 0.24(2) 0.072(8) 0.084(12) -0.015(7) -0.081(13)
C12 0.069(8) 0.148(12) 0.080(8) 0.066(8) -0.042(7) -0.064(8)
O1 0.074(5) 0.036(3) 0.076(5) 0.007(3) -0.011(4) 0.011(3)
Pd1 0.0256(2) 0.0276(2) 0.0307(2) 0.0013(3) -0.0018(3) 0.0002(2)
S1 0.0322(9) 0.0368(10) 0.0333(9) -0.0017(8) 0.0021(9) 0.0022(9)
Te1 0.0263(2) 0.0348(2) 0.0400(2) 0.0054(4) 0.0027(2) -0.00003(17)
Cl1 0.0484(11) 0.0589(13) 0.0356(9) -0.0087(9) -0.0014(10) 0.0118(11)
Cl2 0.0280(8) 0.0517(10) 0.0525(11) -0.0011(12) 0.0001(10) 0.0004(8)

_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
C9 C8 1.525(10) . ?
C9 S1 1.832(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 C6 1.353(10) . ?
C5 C4 1.358(11) . ?
C5 Te1 2.128(7) . ?
C8 Te1 2.117(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 C7 1.403(11) . ?
C6 H6 0.9300 . ?
C7 C2 1.374(12) . ?
C7 H7 0.9300 . ?
C2 O1 1.357(10) . ?
C2 C3 1.364(12) . ?
C4 C3 1.367(12) . ?
C4 H4 0.9300 . ?
C10 C11 1.365(13) . ?
C10 C15 1.367(12) . ?
C10 S1 1.779(8) . ?
C11 C12 1.384(13) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C1 O1 1.417(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 C13 1.34(2) . ?
C14 C15 1.401(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C13 C12 1.34(2) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
Pd1 S1 2.2604(19) . ?
Pd1 Cl1 2.3300(19) . ?
Pd1 Cl2 2.3746(19) . ?
Pd1 Te1 2.5042(8) . ?

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
C8 C9 S1 108.7(5) . . ?
C8 C9 H9A 109.9 . . ?
S1 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
S1 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C6 C5 C4 118.7(7) . . ?
C6 C5 Te1 118.1(5) . . ?
C4 C5 Te1 123.2(6) . . ?
C9 C8 Te1 111.4(5) . . ?
C9 C8 H8A 109.3 . . ?
Te1 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
Te1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C5 C6 C7 120.4(8) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.2(9) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O1 C2 C3 118.3(8) . . ?
O1 C2 C7 123.4(9) . . ?
C3 C2 C7 118.3(8) . . ?
C5 C4 C3 121.7(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C11 C10 C15 121.8(9) . . ?
C11 C10 S1 122.0(7) . . ?
C15 C10 S1 116.1(8) . . ?
C10 C11 C12 117.1(11) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 C15 120.1(15) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 118.4(13) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C12 C13 C14 120.1(13) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C12 C11 122.4(14) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C2 O1 C1 118.0(7) . . ?
S1 Pd1 Cl1 175.48(8) . . ?
S1 Pd1 Cl2 90.05(7) . . ?
Cl1 Pd1 Cl2 93.70(8) . . ?
S1 Pd1 Te1 89.97(5) . . ?
Cl1 Pd1 Te1 86.19(6) . . ?
Cl2 Pd1 Te1 177.90(5) . . ?
C10 S1 C9 101.5(4) . . ?
C10 S1 Pd1 108.3(3) . . ?
C9 S1 Pd1 107.5(2) . . ?
C8 Te1 C5 95.3(3) . . ?
C8 Te1 Pd1 96.1(2) . . ?
C5 Te1 Pd1 98.11(18) . . ?

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 C9 C8 Te1 -55.7(6) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
Te1 C5 C6 C7 177.8(7) . . . . ?
C5 C6 C7 C2 0.4(15) . . . . ?
C6 C7 C2 O1 179.0(9) . . . . ?
C6 C7 C2 C3 0.7(15) . . . . ?
C6 C5 C4 C3 -0.9(15) . . . . ?
Te1 C5 C4 C3 -178.9(8) . . . . ?
C15 C10 C11 C12 -1.9(12) . . . . ?
S1 C10 C11 C12 -178.7(7) . . . . ?
O1 C2 C3 C4 179.6(10) . . . . ?
C7 C2 C3 C4 -2.0(17) . . . . ?
C5 C4 C3 C2 2.1(17) . . . . ?
C11 C10 C15 C14 1.8(14) . . . . ?
S1 C10 C15 C14 178.9(8) . . . . ?
C13 C14 C15 C10 -1.2(18) . . . . ?
C15 C14 C13 C12 1(2) . . . . ?
C14 C13 C12 C11 -1(2) . . . . ?
C10 C11 C12 C13 1.3(15) . . . . ?
C3 C2 O1 C1 -173.0(9) . . . . ?
C7 C2 O1 C1 8.7(15) . . . . ?
C11 C10 S1 C9 -51.1(7) . . . . ?
C15 C10 S1 C9 131.9(7) . . . . ?
C11 C10 S1 Pd1 61.8(7) . . . . ?
C15 C10 S1 Pd1 -115.2(6) . . . . ?
C8 C9 S1 C10 165.4(6) . . . . ?
C8 C9 S1 Pd1 51.8(5) . . . . ?
Cl2 Pd1 S1 C10 50.1(3) . . . . ?
Te1 Pd1 S1 C10 -132.0(3) . . . . ?
Cl2 Pd1 S1 C9 159.0(3) . . . . ?
Te1 Pd1 S1 C9 -23.1(3) . . . . ?
C9 C8 Te1 C5 -65.6(6) . . . . ?
C9 C8 Te1 Pd1 33.2(5) . . . . ?
C6 C5 Te1 C8 158.6(6) . . . . ?
C4 C5 Te1 C8 -23.4(7) . . . . ?
C6 C5 Te1 Pd1 61.6(6) . . . . ?
C4 C5 Te1 Pd1 -120.4(7) . . . . ?
S1 Pd1 Te1 C8 -1.9(2) . . . . ?
S1 Pd1 Te1 C5 94.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.103
