# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'T. S. Andy Hor'
_publ_contact_author_email       ANDYHOR@NUS.EDU.SG

_publ_section_title              
;
Crystallographic Analysis of Different Water-Halide
Cluster Blends in Cationic [(SNS)PdII] Pincer Complexes
;
loop_
_publ_author_name
'Andy Hor'
'Shi Bai'
'Lip Lin Koh'
'Gabriel Y. H. Quek'

# Attachment 'Dalton-CIF.cif'

data_8249
_database_code_depnum_ccdc_archive 'CCDC 729211'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H21 Cl2 N O Pd S2'
_chemical_formula_weight         388.68

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   5.1868(3)
_cell_length_b                   11.4095(6)
_cell_length_c                   12.8769(7)
_cell_angle_alpha                86.3600(10)
_cell_angle_beta                 89.3090(10)
_cell_angle_gamma                77.1710(10)
_cell_volume                     741.52(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5672
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.52

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.3998
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_process_details   'Sababs, (Sheldrick 2001)'

_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  '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            9699
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3401
_reflns_number_gt                3182
_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)+(0.0195P)²+0.2670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3401
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Pd1 Pd 0.41336(3) 0.293603(12) 0.726704(11) 0.02333(5) Uani 1 1 d . . .
S1 S 0.29073(9) 0.49950(4) 0.73730(4) 0.02840(11) Uani 1 1 d . . .
S2 S 0.50090(10) 0.08736(4) 0.72670(4) 0.03241(11) Uani 1 1 d . . .
Cl1 Cl 0.66265(11) 0.30784(5) 0.57991(4) 0.03710(12) Uani 1 1 d . . .
N1 N 0.1928(3) 0.27880(16) 0.85625(13) 0.0279(3) Uani 1 1 d . . .
C1 C -0.0225(4) 0.3884(2) 0.86433(16) 0.0338(4) Uani 1 1 d . . .
H1A H -0.1123 0.3846 0.9306 0.041 Uiso 1 1 calc R . .
H1B H -0.1508 0.3931 0.8092 0.041 Uiso 1 1 calc R . .
C2 C 0.0958(4) 0.4978(2) 0.85547(16) 0.0343(5) Uani 1 1 d . . .
H2A H 0.2074 0.4975 0.9155 0.041 Uiso 1 1 calc R . .
H2B H -0.0444 0.5700 0.8547 0.041 Uiso 1 1 calc R . .
C3 C 0.0415(4) 0.54070(19) 0.63538(16) 0.0344(4) Uani 1 1 d . . .
H3A H 0.1279 0.5330 0.5682 0.041 Uiso 1 1 calc R . .
H3B H -0.0755 0.4851 0.6409 0.041 Uiso 1 1 calc R . .
C4 C -0.1200(5) 0.6672(2) 0.6410(2) 0.0504(6) Uani 1 1 d . . .
H4A H -0.2237 0.6727 0.7035 0.076 Uiso 1 1 calc R . .
H4B H -0.2352 0.6874 0.5817 0.076 Uiso 1 1 calc R . .
H4C H -0.0042 0.7221 0.6415 0.076 Uiso 1 1 calc R . .
C5 C 0.0987(5) 0.1652(2) 0.86207(17) 0.0380(5) Uani 1 1 d . . .
H5A H -0.0328 0.1683 0.8085 0.046 Uiso 1 1 calc R . .
H5B H 0.0177 0.1542 0.9292 0.046 Uiso 1 1 calc R . .
C6 C 0.3297(5) 0.0620(2) 0.84715(17) 0.0404(5) Uani 1 1 d . . .
H6A H 0.2679 -0.0121 0.8453 0.048 Uiso 1 1 calc R . .
H6B H 0.4509 0.0536 0.9053 0.048 Uiso 1 1 calc R . .
C7 C 0.2743(4) 0.06300(19) 0.62793(17) 0.0371(5) Uani 1 1 d . . .
H7A H 0.1000 0.1125 0.6399 0.045 Uiso 1 1 calc R . .
H7B H 0.3335 0.0879 0.5600 0.045 Uiso 1 1 calc R . .
C8 C 0.2560(6) -0.0673(2) 0.6285(2) 0.0572(7) Uani 1 1 d . . .
H8A H 0.4307 -0.1176 0.6265 0.086 Uiso 1 1 calc R . .
H8B H 0.1578 -0.0789 0.5687 0.086 Uiso 1 1 calc R . .
H8C H 0.1679 -0.0882 0.6907 0.086 Uiso 1 1 calc R . .
H1N H 0.283(4) 0.2740(18) 0.9057(17) 0.022(5) Uiso 1 1 d . . .
Cl2 Cl 0.51179(10) 0.28828(5) 1.06170(4) 0.03788(12) Uani 1 1 d . . .
O1W O 1.0815(5) 0.1334(2) 1.13178(18) 0.0614(6) Uani 1 1 d . . .
H2W H 1.189(7) 0.172(3) 1.117(3) 0.070(11) Uiso 1 1 d . . .
H1W H 0.941(7) 0.177(3) 1.116(2) 0.066(10) Uiso 1 1 d . . .


_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
Pd1 N1 2.0307(16) . ?
Pd1 Cl1 2.2949(5) . ?
Pd1 S2 2.2954(5) . ?
Pd1 S1 2.3058(5) . ?
S1 C2 1.818(2) . ?
S1 C3 1.819(2) . ?
S2 C6 1.817(2) . ?
S2 C7 1.817(2) . ?
N1 C5 1.481(3) . ?
N1 C1 1.488(3) . ?
C1 C2 1.507(3) . ?
C3 C4 1.505(3) . ?
C5 C6 1.501(3) . ?
C7 C8 1.510(3) . ?

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
N1 Pd1 Cl1 179.27(5) . . ?
N1 Pd1 S2 87.31(5) . . ?
Cl1 Pd1 S2 91.980(19) . . ?
N1 Pd1 S1 87.33(5) . . ?
Cl1 Pd1 S1 93.372(19) . . ?
S2 Pd1 S1 174.359(18) . . ?
C2 S1 C3 103.29(10) . . ?
C2 S1 Pd1 96.78(7) . . ?
C3 S1 Pd1 101.32(7) . . ?
C6 S2 C7 102.78(11) . . ?
C6 S2 Pd1 96.72(8) . . ?
C7 S2 Pd1 102.31(7) . . ?
C5 N1 C1 113.71(17) . . ?
C5 N1 Pd1 111.47(13) . . ?
C1 N1 Pd1 110.77(12) . . ?
N1 C1 C2 108.89(16) . . ?
C1 C2 S1 110.68(14) . . ?
C4 C3 S1 112.76(16) . . ?
N1 C5 C6 108.95(17) . . ?
C5 C6 S2 110.48(15) . . ?
C8 C7 S2 112.05(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl2 0.79(2) 2.38(2) 3.1574(18) 171(2) .
O1W H2W Cl2 0.80(3) 2.43(3) 3.228(2) 177(3) 1_655
O1W H1W Cl2 0.81(3) 2.39(3) 3.196(2) 174(3) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.066

#===END

data_8303
_database_code_depnum_ccdc_archive 'CCDC 729212'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 Cl2 N O1.50 Pd S2'
_chemical_formula_weight         453.79

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   31.9875(16)
_cell_length_b                   8.9087(4)
_cell_length_c                   14.1037(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9110(10)
_cell_angle_gamma                90.00
_cell_volume                     3980.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5295
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.15

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_process_details   'Sababs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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            13800
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4567
_reflns_number_gt                4015
_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)+(0.0400P)²+0.6586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4567
_refine_ls_number_parameters     199
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Pd1 Pd 0.369329(5) 0.805281(18) 0.629584(11) 0.03723(7) Uani 1 1 d . . .
Cl1 Cl 0.31029(2) 0.94906(7) 0.63667(5) 0.05936(18) Uani 1 1 d . . .
Cl2 Cl 0.42664(3) 0.48932(9) 0.44902(5) 0.0754(2) Uani 1 1 d . . .
S1 S 0.34455(2) 0.60180(7) 0.70721(4) 0.05009(16) Uani 1 1 d . . .
S2 S 0.403975(19) 0.99771(7) 0.56151(4) 0.04378(14) Uani 1 1 d . . .
H1N H 0.4216(8) 0.644(3) 0.5810(18) 0.038(7) Uiso 1 1 d . . .
N1 N 0.42355(7) 0.6855(2) 0.63015(14) 0.0429(5) Uani 1 1 d . . .
C1 C 0.42801(8) 0.5669(3) 0.70486(17) 0.0520(6) Uani 1 1 d . . .
H1A H 0.4329 0.6124 0.7679 0.062 Uiso 1 1 calc R . .
H1B H 0.4519 0.5030 0.6975 0.062 Uiso 1 1 calc R . .
C2 C 0.38849(9) 0.4759(3) 0.6947(2) 0.0564(7) Uani 1 1 d . . .
H2A H 0.3905 0.3988 0.7437 0.068 Uiso 1 1 calc R . .
H2B H 0.3841 0.4275 0.6326 0.068 Uiso 1 1 calc R . .
C3 C 0.29825(10) 0.5134(3) 0.6332(3) 0.0674(8) Uani 1 1 d . . .
C4 C 0.29703(14) 0.3487(4) 0.6640(3) 0.1036(14) Uani 1 1 d . . .
H4A H 0.2979 0.3434 0.7322 0.155 Uiso 1 1 calc R . .
H4B H 0.3209 0.2967 0.6456 0.155 Uiso 1 1 calc R . .
H4C H 0.2715 0.3029 0.6334 0.155 Uiso 1 1 calc R . .
C5 C 0.26022(11) 0.5976(4) 0.6600(4) 0.1086(14) Uani 1 1 d . . .
H5A H 0.2350 0.5602 0.6228 0.163 Uiso 1 1 calc R . .
H5B H 0.2632 0.7027 0.6475 0.163 Uiso 1 1 calc R . .
H5C H 0.2585 0.5831 0.7268 0.163 Uiso 1 1 calc R . .
C6 C 0.30155(12) 0.5286(4) 0.5277(3) 0.0879(11) Uani 1 1 d . . .
H6A H 0.2784 0.4770 0.4911 0.132 Uiso 1 1 calc R . .
H6B H 0.3277 0.4856 0.5147 0.132 Uiso 1 1 calc R . .
H6C H 0.3007 0.6329 0.5104 0.132 Uiso 1 1 calc R . .
C7 C 0.46057(8) 0.7869(3) 0.63685(18) 0.0528(6) Uani 1 1 d . . .
H7A H 0.4859 0.7290 0.6324 0.063 Uiso 1 1 calc R . .
H7B H 0.4641 0.8384 0.6980 0.063 Uiso 1 1 calc R . .
C8 C 0.45388(8) 0.8994(3) 0.55685(19) 0.0548(6) Uani 1 1 d . . .
H8A H 0.4531 0.8487 0.4958 0.066 Uiso 1 1 calc R . .
H8B H 0.4770 0.9708 0.5633 0.066 Uiso 1 1 calc R . .
C9 C 0.38185(8) 1.0177(3) 0.43214(17) 0.0476(6) Uani 1 1 d . . .
C10 C 0.36523(10) 0.8686(3) 0.39121(19) 0.0633(8) Uani 1 1 d . . .
H10A H 0.3546 0.8807 0.3246 0.095 Uiso 1 1 calc R . .
H10B H 0.3430 0.8345 0.4251 0.095 Uiso 1 1 calc R . .
H10C H 0.3877 0.7961 0.3980 0.095 Uiso 1 1 calc R . .
C11 C 0.34669(10) 1.1325(3) 0.4317(2) 0.0651(8) Uani 1 1 d . . .
H11A H 0.3322 1.1435 0.3677 0.098 Uiso 1 1 calc R . .
H11B H 0.3585 1.2273 0.4539 0.098 Uiso 1 1 calc R . .
H11C H 0.3271 1.0991 0.4731 0.098 Uiso 1 1 calc R . .
C12 C 0.41640(10) 1.0789(4) 0.37888(19) 0.0642(7) Uani 1 1 d . . .
H12A H 0.4380 1.0042 0.3776 0.096 Uiso 1 1 calc R . .
H12B H 0.4284 1.1671 0.4109 0.096 Uiso 1 1 calc R . .
H12C H 0.4046 1.1040 0.3145 0.096 Uiso 1 1 calc R . .
O1W O 0.5000 0.1120(4) 0.7500 0.1104(14) Uani 1 2 d SD . .
H1W H 0.494(2) 0.177(8) 0.705(4) 0.080 Uiso 0.50 1 d PD . .
H2W H 0.495(3) 0.155(8) 0.802(3) 0.080 Uiso 0.50 1 d PD . .
O2W O 0.49480(11) 0.3069(4) 0.5906(2) 0.1030(10) Uani 1 1 d D . .
H3W H 0.5141(9) 0.370(4) 0.599(3) 0.080 Uiso 1 1 d D . .
H4W H 0.4776(10) 0.340(4) 0.547(2) 0.080 Uiso 1 1 d D . .


_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
Pd1 N1 2.035(2) . ?
Pd1 Cl1 2.2954(7) . ?
Pd1 S1 2.3135(6) . ?
Pd1 S2 2.3199(6) . ?
S1 C2 1.826(3) . ?
S1 C3 1.865(3) . ?
S2 C8 1.830(3) . ?
S2 C9 1.872(2) . ?
N1 C7 1.482(3) . ?
N1 C1 1.485(3) . ?
C1 C2 1.492(4) . ?
C3 C6 1.512(5) . ?
C3 C5 1.521(5) . ?
C3 C4 1.532(4) . ?
C7 C8 1.502(4) . ?
C9 C10 1.515(3) . ?
C9 C11 1.520(4) . ?
C9 C12 1.520(4) . ?

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
N1 Pd1 Cl1 176.44(6) . . ?
N1 Pd1 S1 86.25(6) . . ?
Cl1 Pd1 S1 94.54(2) . . ?
N1 Pd1 S2 86.20(6) . . ?
Cl1 Pd1 S2 92.77(2) . . ?
S1 Pd1 S2 171.58(2) . . ?
C2 S1 C3 104.44(14) . . ?
C2 S1 Pd1 96.73(9) . . ?
C3 S1 Pd1 111.31(10) . . ?
C8 S2 C9 103.01(12) . . ?
C8 S2 Pd1 97.47(9) . . ?
C9 S2 Pd1 109.61(8) . . ?
C7 N1 C1 112.98(19) . . ?
C7 N1 Pd1 110.71(16) . . ?
C1 N1 Pd1 111.98(16) . . ?
N1 C1 C2 108.7(2) . . ?
C1 C2 S1 108.09(18) . . ?
C6 C3 C5 111.6(3) . . ?
C6 C3 C4 111.9(3) . . ?
C5 C3 C4 110.5(3) . . ?
C6 C3 S1 110.8(2) . . ?
C5 C3 S1 104.7(2) . . ?
C4 C3 S1 107.2(2) . . ?
N1 C7 C8 109.2(2) . . ?
C7 C8 S2 109.09(18) . . ?
C10 C9 C11 111.6(2) . . ?
C10 C9 C12 111.5(2) . . ?
C11 C9 C12 110.2(2) . . ?
C10 C9 S2 110.70(16) . . ?
C11 C9 S2 104.40(18) . . ?
C12 C9 S2 108.22(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl2 0.78(2) 2.34(3) 3.108(2) 169(2) .
O1W H1W O2W 0.863(19) 1.99(2) 2.827(4) 163(7) .
O1W H2W O2W 0.86(2) 2.02(4) 2.827(4) 155(7) 2_656
O2W H3W Cl2 0.830(18) 2.45(2) 3.211(4) 154(4) 5_666
O2W H4W Cl2 0.824(17) 2.39(2) 3.191(3) 165(4) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.072

#===END

data_8581
_database_code_depnum_ccdc_archive 'CCDC 729213'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H35 Cl2 N O2 Pd S2'
_chemical_formula_weight         514.87

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   34.835(3)
_cell_length_b                   5.1827(5)
_cell_length_c                   25.391(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.190(2)
_cell_angle_gamma                90.00
_cell_volume                     4379.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.5112
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14635
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5022
_reflns_number_gt                4237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0400P)²+22.9107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5022
_refine_ls_number_parameters     238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.143
_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
O1S O 0.5457(2) 0.6290(14) 0.8523(3) 0.0239(16) Uani 0.50 1 d P A -1
O2S O 0.5218(3) 0.9515(15) 0.7610(3) 0.040(2) Uani 0.50 1 d P B -3
O3S O 0.4496(3) 0.8744(17) 0.6831(4) 0.039(2) Uani 0.50 1 d P C -2
O4S O 0.4502(3) 0.3549(18) 0.6672(3) 0.042(2) Uani 0.50 1 d P D -4
Pd1 Pd 0.609338(10) 0.23336(6) 0.636553(14) 0.01039(11) Uani 1 1 d . . .
S1 S 0.61150(4) 0.2544(2) 0.72854(5) 0.0156(2) Uani 1 1 d . . .
S2 S 0.60087(3) 0.2495(2) 0.54270(5) 0.0146(2) Uani 1 1 d . . .
Cl1 Cl 0.66112(3) -0.0592(2) 0.65222(5) 0.0151(2) Uani 1 1 d . . .
Cl2 Cl 0.48058(4) 0.1041(3) 0.58360(7) 0.0319(3) Uani 1 1 d . . .
N1 N 0.55854(12) 0.4522(8) 0.62101(16) 0.0146(8) Uani 1 1 d D . .
H1N H 0.5397(13) 0.332(8) 0.618(2) 0.022 Uiso 1 1 d D . .
C1 C 0.55077(14) 0.6027(9) 0.5695(2) 0.0179(10) Uani 1 1 d . . .
H1A H 0.5712 0.7399 0.5738 0.022 Uiso 1 1 calc R . .
H1B H 0.5239 0.6845 0.5605 0.022 Uiso 1 1 calc R . .
C2 C 0.55271(14) 0.4172(10) 0.52421(19) 0.0170(10) Uani 1 1 d . . .
H2A H 0.5491 0.5136 0.4894 0.020 Uiso 1 1 calc R . .
H2B H 0.5307 0.2897 0.5181 0.020 Uiso 1 1 calc R . .
C3 C 0.55731(17) 0.6075(11) 0.6694(2) 0.0260(12) Uani 1 1 d . . .
H3A H 0.5307 0.6917 0.6622 0.031 Uiso 1 1 calc R . .
H3B H 0.5782 0.7436 0.6766 0.031 Uiso 1 1 calc R . .
C4 C 0.56466(15) 0.4330(12) 0.7182(2) 0.0260(13) Uani 1 1 d . . .
H4A H 0.5420 0.3102 0.7126 0.031 Uiso 1 1 calc R . .
H4B H 0.5661 0.5366 0.7515 0.031 Uiso 1 1 calc R . .
C5 C 0.63380(14) 0.5086(9) 0.53158(18) 0.0127(9) Uani 1 1 d . . .
H5 H 0.6283 0.6695 0.5498 0.015 Uiso 1 1 calc R . .
C6 C 0.62432(15) 0.5581(9) 0.46984(19) 0.0168(10) Uani 1 1 d . . .
H6A H 0.5957 0.6077 0.4544 0.020 Uiso 1 1 calc R . .
H6B H 0.6289 0.3988 0.4511 0.020 Uiso 1 1 calc R . .
C7 C 0.65116(16) 0.7739(10) 0.4600(2) 0.0204(11) Uani 1 1 d . . .
H7A H 0.6447 0.9365 0.4760 0.024 Uiso 1 1 calc R . .
H7B H 0.6457 0.8002 0.4198 0.024 Uiso 1 1 calc R . .
C8 C 0.69578(15) 0.7111(10) 0.4858(2) 0.0199(10) Uani 1 1 d . . .
H8A H 0.7031 0.5610 0.4667 0.024 Uiso 1 1 calc R . .
H8B H 0.7122 0.8600 0.4810 0.024 Uiso 1 1 calc R . .
C9 C 0.70480(14) 0.6506(10) 0.5468(2) 0.0163(10) Uani 1 1 d . . .
H9A H 0.7007 0.8080 0.5666 0.020 Uiso 1 1 calc R . .
H9B H 0.7333 0.5983 0.5618 0.020 Uiso 1 1 calc R . .
C10 C 0.67773(14) 0.4336(9) 0.55701(19) 0.0141(10) Uani 1 1 d . . .
H10A H 0.6834 0.2711 0.5403 0.017 Uiso 1 1 calc R . .
H10B H 0.6832 0.4053 0.5971 0.017 Uiso 1 1 calc R . .
C11 C 0.64867(14) 0.5029(9) 0.76061(18) 0.0124(9) Uani 1 1 d . . .
H11 H 0.6412 0.6682 0.7398 0.015 Uiso 1 1 calc R . .
C12 C 0.69016(14) 0.4189(9) 0.7582(2) 0.0161(10) Uani 1 1 d . . .
H12A H 0.6900 0.4034 0.7193 0.019 Uiso 1 1 calc R . .
H12B H 0.6969 0.2479 0.7759 0.019 Uiso 1 1 calc R . .
C13 C 0.72174(15) 0.6172(11) 0.7879(2) 0.0211(11) Uani 1 1 d . . .
H13A H 0.7487 0.5568 0.7878 0.025 Uiso 1 1 calc R . .
H13B H 0.7164 0.7832 0.7678 0.025 Uiso 1 1 calc R . .
C14 C 0.72146(16) 0.6595(12) 0.8473(2) 0.0264(12) Uani 1 1 d . . .
H14A H 0.7294 0.4980 0.8686 0.032 Uiso 1 1 calc R . .
H14B H 0.7412 0.7948 0.8646 0.032 Uiso 1 1 calc R . .
C15 C 0.68015(17) 0.7400(10) 0.8489(2) 0.0247(12) Uani 1 1 d . . .
H15A H 0.6734 0.9103 0.8309 0.030 Uiso 1 1 calc R . .
H15B H 0.6802 0.7579 0.8878 0.030 Uiso 1 1 calc R . .
C16 C 0.64798(15) 0.5433(10) 0.81976(19) 0.0182(10) Uani 1 1 d . . .
H16A H 0.6531 0.3771 0.8398 0.022 Uiso 1 1 calc R . .
H16B H 0.6211 0.6063 0.8198 0.022 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
Pd1 N1 2.040(4) . ?
Pd1 Cl1 2.2994(11) . ?
Pd1 S2 2.3146(12) . ?
Pd1 S1 2.3172(12) . ?
S1 C4 1.826(5) . ?
S1 C11 1.837(5) . ?
S2 C2 1.823(5) . ?
S2 C5 1.841(5) . ?
N1 C1 1.476(6) . ?
N1 C3 1.479(6) . ?
C1 C2 1.517(7) . ?
C3 C4 1.495(8) . ?
C5 C10 1.525(6) . ?
C5 C6 1.525(6) . ?
C6 C7 1.525(7) . ?
C7 C8 1.533(7) . ?
C8 C9 1.520(7) . ?
C9 C10 1.538(6) . ?
C11 C16 1.524(6) . ?
C11 C12 1.528(6) . ?
C12 C13 1.532(7) . ?
C13 C14 1.527(7) . ?
C14 C15 1.511(7) . ?
C15 C16 1.534(7) . ?

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
N1 Pd1 Cl1 172.53(12) . . ?
N1 Pd1 S2 86.64(12) . . ?
Cl1 Pd1 S2 93.26(4) . . ?
N1 Pd1 S1 86.37(12) . . ?
Cl1 Pd1 S1 93.82(4) . . ?
S2 Pd1 S1 172.93(4) . . ?
C4 S1 C11 101.0(2) . . ?
C4 S1 Pd1 96.78(17) . . ?
C11 S1 Pd1 106.77(15) . . ?
C2 S2 C5 100.4(2) . . ?
C2 S2 Pd1 96.32(15) . . ?
C5 S2 Pd1 106.78(15) . . ?
C1 N1 C3 113.9(4) . . ?
C1 N1 Pd1 112.7(3) . . ?
C3 N1 Pd1 112.2(3) . . ?
N1 C1 C2 107.4(4) . . ?
C1 C2 S2 110.5(3) . . ?
N1 C3 C4 108.7(4) . . ?
C3 C4 S1 110.6(4) . . ?
C10 C5 C6 111.3(4) . . ?
C10 C5 S2 110.0(3) . . ?
C6 C5 S2 109.0(3) . . ?
C5 C6 C7 109.6(4) . . ?
C6 C7 C8 111.5(4) . . ?
C9 C8 C7 111.0(4) . . ?
C8 C9 C10 111.7(4) . . ?
C5 C10 C9 109.3(4) . . ?
C16 C11 C12 111.7(4) . . ?
C16 C11 S1 108.6(3) . . ?
C12 C11 S1 109.5(3) . . ?
C11 C12 C13 109.8(4) . . ?
C14 C13 C12 111.7(4) . . ?
C15 C14 C13 110.5(4) . . ?
C14 C15 C16 111.7(4) . . ?
C11 C16 C15 110.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.143

#===end

data_8640
_database_code_depnum_ccdc_archive 'CCDC 729214'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H31 Br2 N O2 Pd S2'
_chemical_formula_weight         551.72

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   5.4127(4)
_cell_length_b                   13.6387(10)
_cell_length_c                   15.2316(12)
_cell_angle_alpha                67.5880(10)
_cell_angle_beta                 85.211(2)
_cell_angle_gamma                80.964(2)
_cell_volume                     1026.25(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5168
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1533
_exptl_absorpt_correction_T_max  0.6904
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            13428
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4683
_reflns_number_gt                4140
_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)+(0.0754P)²+0.3211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4683
_refine_ls_number_parameters     201
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.002

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
Pd1 Pd 0.83881(5) 0.72496(2) 0.750148(19) 0.01476(11) Uani 1 1 d . . .
Br1 Br 1.10182(7) 0.67264(3) 0.88592(3) 0.02160(12) Uani 1 1 d . . .
Br2 Br 0.98776(8) 0.84923(3) 0.44716(3) 0.02436(13) Uani 1 1 d . . .
S1 S 0.89073(18) 0.55479(8) 0.74864(7) 0.0190(2) Uani 1 1 d . . .
S2 S 0.76231(18) 0.90109(8) 0.73706(7) 0.0173(2) Uani 1 1 d . . .
N1 N 0.6152(6) 0.7694(3) 0.6362(2) 0.0180(7) Uani 1 1 d . . .
H1N H 0.711(10) 0.790(4) 0.586(4) 0.029(13) Uiso 1 1 d . . .
C1 C 0.5011(8) 0.6779(3) 0.6347(3) 0.0223(8) Uani 1 1 d . . .
H1A H 0.4117 0.6990 0.5748 0.027 Uiso 1 1 calc R . .
H1B H 0.3797 0.6551 0.6885 0.027 Uiso 1 1 calc R . .
C2 C 0.7082(9) 0.5878(3) 0.6426(3) 0.0252(9) Uani 1 1 d . . .
H2A H 0.8192 0.6088 0.5854 0.030 Uiso 1 1 calc R . .
H2B H 0.6362 0.5239 0.6462 0.030 Uiso 1 1 calc R . .
C3 C 0.4321(7) 0.8651(3) 0.6295(3) 0.0207(8) Uani 1 1 d . . .
H3A H 0.3109 0.8470 0.6839 0.025 Uiso 1 1 calc R . .
H3B H 0.3386 0.8908 0.5700 0.025 Uiso 1 1 calc R . .
C4 C 0.5771(8) 0.9508(3) 0.6308(3) 0.0203(8) Uani 1 1 d . . .
H4A H 0.4594 1.0147 0.6294 0.024 Uiso 1 1 calc R . .
H4B H 0.6887 0.9722 0.5737 0.024 Uiso 1 1 calc R . .
C5 C 0.6810(8) 0.4863(3) 0.8445(3) 0.0210(8) Uani 1 1 d . . .
H5A H 0.7599 0.4691 0.9059 0.025 Uiso 1 1 calc R . .
H5B H 0.5245 0.5356 0.8424 0.025 Uiso 1 1 calc R . .
C6 C 0.6149(8) 0.3832(3) 0.8407(3) 0.0241(9) Uani 1 1 d . . .
H6 H 0.5215 0.4017 0.7813 0.029 Uiso 1 1 calc R . .
C7 C 0.8472(9) 0.3038(4) 0.8400(4) 0.0385(12) Uani 1 1 d . . .
H7A H 0.9628 0.3393 0.7887 0.058 Uiso 1 1 calc R . .
H7B H 0.7978 0.2430 0.8297 0.058 Uiso 1 1 calc R . .
H7C H 0.9299 0.2783 0.9010 0.058 Uiso 1 1 calc R . .
C8 C 0.4420(9) 0.3347(4) 0.9261(3) 0.0351(11) Uani 1 1 d . . .
H8A H 0.5332 0.3134 0.9849 0.053 Uiso 1 1 calc R . .
H8B H 0.3849 0.2718 0.9223 0.053 Uiso 1 1 calc R . .
H8C H 0.2971 0.3879 0.9258 0.053 Uiso 1 1 calc R . .
C9 C 0.5250(7) 0.8954(3) 0.8308(3) 0.0196(8) Uani 1 1 d . . .
H9A H 0.4172 0.8413 0.8352 0.023 Uiso 1 1 calc R . .
H9B H 0.6097 0.8711 0.8921 0.023 Uiso 1 1 calc R . .
C10 C 0.3597(8) 1.0014(3) 0.8163(3) 0.0231(8) Uani 1 1 d . . .
H10 H 0.2527 1.0192 0.7603 0.028 Uiso 1 1 calc R . .
C11 C 0.5084(9) 1.0940(4) 0.7972(4) 0.0350(11) Uani 1 1 d . . .
H11A H 0.6194 1.0768 0.8502 0.053 Uiso 1 1 calc R . .
H11B H 0.3928 1.1591 0.7909 0.053 Uiso 1 1 calc R . .
H11C H 0.6085 1.1054 0.7384 0.053 Uiso 1 1 calc R . .
C12 C 0.1879(9) 0.9844(4) 0.9049(4) 0.0348(11) Uani 1 1 d . . .
H12A H 0.0965 0.9241 0.9155 0.052 Uiso 1 1 calc R . .
H12B H 0.0685 1.0493 0.8954 0.052 Uiso 1 1 calc R . .
H12C H 0.2891 0.9689 0.9602 0.052 Uiso 1 1 calc R . .
O2W O 0.7721(11) 0.3754(4) 0.5738(4) 0.0660(13) Uani 1 1 d D . .
H2WA H 0.830(14) 0.313(3) 0.573(4) 0.079 Uiso 1 1 d D . .
H2WB H 0.746(15) 0.416(4) 0.516(2) 0.079 Uiso 1 1 d D . .
O1W O 0.7391(10) 0.5566(4) 0.4059(4) 0.0661(13) Uani 1 1 d D . .
H1WA H 0.883(7) 0.557(5) 0.424(5) 0.079 Uiso 1 1 d D . .
H1WB H 0.666(11) 0.621(3) 0.396(6) 0.079 Uiso 1 1 d D . .


_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
Pd1 N1 2.040(3) . ?
Pd1 S1 2.3023(10) . ?
Pd1 S2 2.3061(10) . ?
Pd1 Br1 2.4208(5) . ?
S1 C5 1.819(4) . ?
S1 C2 1.833(5) . ?
S2 C4 1.818(4) . ?
S2 C9 1.826(4) . ?
N1 C3 1.485(5) . ?
N1 C1 1.486(5) . ?
C1 C2 1.502(6) . ?
C3 C4 1.514(6) . ?
C5 C6 1.526(6) . ?
C6 C7 1.527(7) . ?
C6 C8 1.530(6) . ?
C9 C10 1.524(6) . ?
C10 C11 1.525(6) . ?
C10 C12 1.536(6) . ?

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
N1 Pd1 S1 86.91(10) . . ?
N1 Pd1 S2 86.93(10) . . ?
S1 Pd1 S2 173.83(4) . . ?
N1 Pd1 Br1 179.62(10) . . ?
S1 Pd1 Br1 93.29(3) . . ?
S2 Pd1 Br1 92.87(3) . . ?
C5 S1 C2 102.7(2) . . ?
C5 S1 Pd1 103.00(14) . . ?
C2 S1 Pd1 96.59(14) . . ?
C4 S2 C9 102.69(19) . . ?
C4 S2 Pd1 96.63(14) . . ?
C9 S2 Pd1 101.89(13) . . ?
C3 N1 C1 114.2(3) . . ?
C3 N1 Pd1 111.1(2) . . ?
C1 N1 Pd1 111.7(2) . . ?
N1 C1 C2 107.8(3) . . ?
C1 C2 S1 110.6(3) . . ?
N1 C3 C4 107.6(3) . . ?
C3 C4 S2 110.2(3) . . ?
C6 C5 S1 114.2(3) . . ?
C5 C6 C7 112.2(4) . . ?
C5 C6 C8 107.9(4) . . ?
C7 C6 C8 111.1(4) . . ?
C10 C9 S2 114.4(3) . . ?
C9 C10 C11 113.2(4) . . ?
C9 C10 C12 107.4(3) . . ?
C11 C10 C12 111.5(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA Br2 0.855(19) 2.41(2) 3.256(4) 173(6) 2_766
O2W H2WB O1W 0.850(19) 2.01(4) 2.792(8) 152(7) .
O1W H1WA O2W 0.85(2) 2.22(4) 3.014(8) 156(7) 2_766
O1W H1WB O2W 0.865(19) 2.38(7) 2.807(8) 111(5) 2_666
N1 H1N Br2 0.87(5) 2.43(5) 3.297(3) 179(5) .
C5 H5B Br1 0.99 2.92 3.883(4) 165.0 1_455
C9 H9A Br1 0.99 2.91 3.887(4) 169.4 1_455
C1 H1B Pd1 0.99 3.12 3.930(4) 140.4 1_455
C3 H3A Pd1 0.99 3.15 3.950(4) 138.5 1_455

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.641
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.211

#===end

data_7584
_database_code_depnum_ccdc_archive 'CCDC 729215'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 Cl N2 O3 Pd S2'
_chemical_formula_weight         453.33

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   5.7601(4)
_cell_length_b                   11.4786(7)
_cell_length_c                   15.2346(10)
_cell_angle_alpha                70.5740(10)
_cell_angle_beta                 85.4230(10)
_cell_angle_gamma                77.6310(10)
_cell_volume                     927.85(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    2478
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      26.02

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_process_details   'Sababs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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            8462
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.45
_reflns_number_total             4208
_reflns_number_gt                3663
_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)+(0.0516P)²+0.5761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4208
_refine_ls_number_parameters     198
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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
Pd1 Pd 0.39549(6) 0.33181(3) 0.27855(2) 0.02454(12) Uani 1 1 d . . .
Cl1 Cl 0.6955(2) 0.33026(12) 0.16927(9) 0.0410(3) Uani 1 1 d . . .
S1 S 0.2803(2) 0.54775(11) 0.22101(8) 0.0342(3) Uani 1 1 d . . .
S2 S 0.4746(2) 0.11621(11) 0.34855(8) 0.0308(2) Uani 1 1 d . . .
O1 O 0.5640(8) 0.2111(4) 0.5342(3) 0.0698(13) Uani 1 1 d . . .
O2 O 0.5457(10) 0.3024(5) 0.6385(4) 0.0839(16) Uani 1 1 d . . .
O3 O 0.2954(10) 0.3712(5) 0.5298(3) 0.0900(18) Uani 1 1 d . . .
N1 N 0.1303(7) 0.3350(4) 0.3736(3) 0.0326(8) Uani 1 1 d D . .
H1N H 0.193(9) 0.327(5) 0.427(2) 0.053(17) Uiso 1 1 d D . .
N2 N 0.4732(9) 0.2955(5) 0.5668(3) 0.0489(11) Uani 1 1 d . . .
C1 C -0.0570(9) 0.4507(5) 0.3444(3) 0.0375(11) Uani 1 1 d . . .
H1A H -0.1628 0.4562 0.3972 0.045 Uiso 1 1 calc R . .
H1B H -0.1521 0.4483 0.2947 0.045 Uiso 1 1 calc R . .
C2 C 0.0584(9) 0.5631(5) 0.3103(3) 0.0394(11) Uani 1 1 d . . .
H2A H 0.1339 0.5719 0.3626 0.047 Uiso 1 1 calc R . .
H2B H -0.0630 0.6394 0.2849 0.047 Uiso 1 1 calc R . .
C3 C 0.0316(9) 0.2182(5) 0.3989(4) 0.0403(12) Uani 1 1 d . . .
H3A H -0.0434 0.2146 0.3446 0.048 Uiso 1 1 calc R . .
H3B H -0.0892 0.2180 0.4480 0.048 Uiso 1 1 calc R . .
C4 C 0.2305(9) 0.1061(5) 0.4324(3) 0.0398(11) Uani 1 1 d . . .
H4A H 0.1722 0.0287 0.4415 0.048 Uiso 1 1 calc R . .
H4B H 0.2872 0.1025 0.4924 0.048 Uiso 1 1 calc R . .
C5 C 0.1010(8) 0.5629(4) 0.1224(3) 0.0328(10) Uani 1 1 d . . .
H5A H 0.2075 0.5447 0.0731 0.039 Uiso 1 1 calc R . .
H5B H 0.0006 0.4995 0.1424 0.039 Uiso 1 1 calc R . .
C6 C -0.0564(8) 0.6919(4) 0.0826(3) 0.0342(10) Uani 1 1 d . . .
H6 H -0.1588 0.7120 0.1331 0.041 Uiso 1 1 calc R . .
C7 C 0.0900(10) 0.7935(5) 0.0414(4) 0.0437(12) Uani 1 1 d . . .
H7A H 0.1862 0.7966 0.0897 0.066 Uiso 1 1 calc R . .
H7B H -0.0156 0.8746 0.0159 0.066 Uiso 1 1 calc R . .
H7C H 0.1926 0.7742 -0.0076 0.066 Uiso 1 1 calc R . .
C8 C -0.2136(9) 0.6867(5) 0.0088(4) 0.0469(13) Uani 1 1 d . . .
H8A H -0.1153 0.6703 -0.0422 0.070 Uiso 1 1 calc R . .
H8B H -0.3239 0.7666 -0.0143 0.070 Uiso 1 1 calc R . .
H8C H -0.3018 0.6198 0.0359 0.070 Uiso 1 1 calc R . .
C9 C 0.3742(8) 0.0471(4) 0.2702(3) 0.0333(10) Uani 1 1 d . . .
H9A H 0.3290 -0.0328 0.3069 0.040 Uiso 1 1 calc R . .
H9B H 0.2327 0.1039 0.2373 0.040 Uiso 1 1 calc R . .
C10 C 0.5626(9) 0.0233(5) 0.1994(4) 0.0426(12) Uani 1 1 d . . .
H10 H 0.5928 0.1052 0.1569 0.051 Uiso 1 1 calc R . .
C11 C 0.7943(10) -0.0564(6) 0.2455(5) 0.0598(17) Uani 1 1 d . . .
H11A H 0.8589 -0.0113 0.2783 0.090 Uiso 1 1 calc R . .
H11B H 0.9072 -0.0735 0.1983 0.090 Uiso 1 1 calc R . .
H11C H 0.7648 -0.1354 0.2892 0.090 Uiso 1 1 calc R . .
C12 C 0.4618(11) -0.0430(6) 0.1432(4) 0.0541(15) Uani 1 1 d . . .
H12A H 0.4447 -0.1265 0.1833 0.081 Uiso 1 1 calc R . .
H12B H 0.5692 -0.0504 0.0921 0.081 Uiso 1 1 calc R . .
H12C H 0.3077 0.0057 0.1188 0.081 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
Pd1 N1 2.022(4) . ?
Pd1 S1 2.3011(12) . ?
Pd1 Cl1 2.3034(11) . ?
Pd1 S2 2.3040(12) . ?
S1 C2 1.817(5) . ?
S1 C5 1.831(4) . ?
S2 C4 1.818(5) . ?
S2 C9 1.823(4) . ?
O1 N2 1.233(6) . ?
O2 N2 1.232(6) . ?
O3 N2 1.228(6) . ?
N1 C1 1.482(6) . ?
N1 C3 1.489(6) . ?
C1 C2 1.497(7) . ?
C3 C4 1.502(7) . ?
C5 C6 1.516(6) . ?
C6 C7 1.521(7) . ?
C6 C8 1.523(7) . ?
C9 C10 1.516(7) . ?
C10 C11 1.521(8) . ?
C10 C12 1.533(7) . ?

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
N1 Pd1 S1 87.14(12) . . ?
N1 Pd1 Cl1 179.38(13) . . ?
S1 Pd1 Cl1 92.29(5) . . ?
N1 Pd1 S2 86.12(12) . . ?
S1 Pd1 S2 173.26(4) . . ?
Cl1 Pd1 S2 94.45(4) . . ?
C2 S1 C5 103.0(2) . . ?
C2 S1 Pd1 96.55(17) . . ?
C5 S1 Pd1 99.88(15) . . ?
C4 S2 C9 100.1(2) . . ?
C4 S2 Pd1 97.93(16) . . ?
C9 S2 Pd1 107.51(16) . . ?
C1 N1 C3 112.2(4) . . ?
C1 N1 Pd1 113.1(3) . . ?
C3 N1 Pd1 110.6(3) . . ?
O3 N2 O2 118.4(5) . . ?
O3 N2 O1 119.0(5) . . ?
O2 N2 O1 122.5(6) . . ?
N1 C1 C2 108.9(4) . . ?
C1 C2 S1 111.1(3) . . ?
N1 C3 C4 108.7(4) . . ?
C3 C4 S2 110.5(3) . . ?
C6 C5 S1 114.0(3) . . ?
C5 C6 C7 111.5(4) . . ?
C5 C6 C8 108.2(4) . . ?
C7 C6 C8 110.7(4) . . ?
C10 C9 S2 112.7(3) . . ?
C9 C10 C11 111.9(4) . . ?
C9 C10 C12 107.1(4) . . ?
C11 C10 C12 110.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O3 0.882(19) 1.97(3) 2.817(6) 161(5) .

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.125

#===END


