# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            C48H140Cl4N16O56Pd12S16
_chemical_formula_weight         3769.59


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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4212
_symmetry_space_group_name_Hall  P4ab2ab

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

_cell_length_a                   18.044(6)
_cell_length_b                   18.044(6)
_cell_length_c                   19.407(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6319(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_process_details   'Bruker SMART'

_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            37876
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         28.39
_reflns_number_total             7813
_reflns_number_gt                5453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1145P)^2^+6.7254P] where P=(Fo^2^+2Fc^2^)/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   -0.09(7)
_chemical_absolute_configuration ' ad '
_refine_ls_number_reflns         7813
_refine_ls_number_parameters     351
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.034
_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
Pd5 Pd 0.5000 1.0000 0.47303(8) 0.0204(3) Uani 1 4 d S . .
Pd4 Pd 0.5000 1.0000 0.29814(8) 0.0198(3) Uani 1 4 d S . .
Pd6 Pd 0.56844(4) 0.82441(4) 0.38929(5) 0.02568(19) Uani 1 1 d . . .
Pd1 Pd 1.0000 0.5000 0.19178(8) 0.0223(3) Uani 1 4 d S . .
Pd2 Pd 1.0000 0.5000 0.02501(8) 0.0224(3) Uani 1 4 d S . .
Pd3 Pd 0.90075(5) 0.66609(4) 0.10969(5) 0.0295(2) Uani 1 1 d . . .
S3 S 0.48256(15) 0.87117(14) 0.46312(14) 0.0248(5) Uani 1 1 d U . .
S4 S 0.50583(16) 0.87058(14) 0.29752(12) 0.0241(5) Uani 1 1 d U . .
S1 S 0.89938(17) 0.58118(16) 0.19560(14) 0.0293(6) Uani 1 1 d U . .
S2 S 0.89594(16) 0.57776(16) 0.02613(15) 0.0313(6) Uani 1 1 d U . .
Cl1 Cl 0.5000 0.0000 0.1394(3) 0.0370(13) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.5000 0.3718(3) 0.0433(15) Uani 1 4 d S . .
Cl3 Cl 0.2909(3) 0.2909(3) 0.0000 0.0668(16) Uani 1 2 d S . .
N3 N 0.6185(7) 0.7758(6) 0.4754(5) 0.045(2) Uani 1 1 d U . .
H1C H 0.6094 0.7267 0.4744 0.054 Uiso 1 1 calc R . .
H1D H 0.6678 0.7821 0.4721 0.054 Uiso 1 1 calc R . .
N4 N 0.6421(6) 0.7772(6) 0.3171(5) 0.037(2) Uani 1 1 d U . .
H2B H 0.6830 0.8055 0.3139 0.044 Uiso 1 1 calc R . .
H2C H 0.6560 0.7319 0.3318 0.044 Uiso 1 1 calc R . .
N1 N 0.8961(7) 0.7461(6) 0.1874(5) 0.038(2) Uani 1 1 d U . .
H3A H 0.9406 0.7683 0.1912 0.045 Uiso 1 1 calc R . .
H3B H 0.8626 0.7810 0.1758 0.045 Uiso 1 1 calc R . .
N2 N 0.8934(7) 0.7417(6) 0.0297(5) 0.042(2) Uani 1 1 d U . .
H4C H 0.8454 0.7528 0.0225 0.051 Uiso 1 1 calc R . .
H4D H 0.9168 0.7837 0.0421 0.051 Uiso 1 1 calc R . .
O6 O 0.6520(6) 0.7008(5) 0.5916(5) 0.052(2) Uani 1 1 d U . .
O7 O 0.7261(6) 0.7668(6) 0.1959(4) 0.056(3) Uani 1 1 d U . .
O8 O 0.6306(6) 0.7260(5) 0.1383(4) 0.051(2) Uani 1 1 d U . .
H4 H 0.6626 0.7159 0.1097 0.061 Uiso 1 1 calc R . .
O1 O 0.9231(8) 0.8172(8) 0.3105(6) 0.086(4) Uani 1 1 d U . .
O2 O 0.8522(8) 0.7457(7) 0.3704(6) 0.084(4) Uani 1 1 d U . .
O3 O 0.8712(7) 0.8211(6) -0.0896(5) 0.064(3) Uani 1 1 d U . .
O4 O 0.9422(6) 0.7447(6) -0.1510(5) 0.065(3) Uani 1 1 d U . .
H8 H 0.9325 0.7742 -0.1818 0.078 Uiso 1 1 calc R . .
C8 C 0.5106(7) 0.8258(7) 0.5399(5) 0.033(2) Uani 1 1 d U . .
H1A H 0.5007 0.8587 0.5784 0.040 Uiso 1 1 d R . .
H1B H 0.4810 0.7815 0.5463 0.040 Uiso 1 1 d R . .
C7 C 0.5939(7) 0.8048(7) 0.5408(5) 0.031(2) Uani 1 1 d U . .
H2A H 0.6215 0.8508 0.5486 0.037 Uiso 1 1 calc R . .
C9 C 0.6139(8) 0.7527(7) 0.5996(6) 0.039(3) Uani 1 1 d U . .
C11 C 0.5700(7) 0.8445(6) 0.2300(5) 0.030(2) Uani 1 1 d U . .
H4A H 0.5437 0.8404 0.1865 0.036 Uiso 1 1 calc R . .
H4B H 0.6077 0.8825 0.2250 0.036 Uiso 1 1 calc R . .
C10 C 0.6067(7) 0.7705(7) 0.2472(5) 0.032(2) Uani 1 1 d U . .
H5A H 0.5685 0.7318 0.2489 0.038 Uiso 1 1 calc R . .
C12 C 0.6611(7) 0.7517(7) 0.1923(6) 0.036(3) Uani 1 1 d U . .
C2 C 0.9198(7) 0.6441(7) 0.2655(6) 0.036(2) Uani 1 1 d U . .
H7A H 0.9064 0.6217 0.3092 0.043 Uiso 1 1 calc R . .
H7B H 0.9724 0.6553 0.2664 0.043 Uiso 1 1 calc R . .
C1 C 0.8756(8) 0.7139(7) 0.2540(6) 0.037(2) Uani 1 1 d U . .
H8A H 0.8232 0.6999 0.2515 0.045 Uiso 1 1 calc R . .
C3 C 0.8846(10) 0.7650(9) 0.3154(8) 0.052(3) Uani 1 1 d U . .
C4 C 0.8968(8) 0.6375(7) -0.0496(6) 0.044(3) Uani 1 1 d U . .
H10A H 0.9274 0.6149 -0.0849 0.053 Uiso 1 1 calc R . .
H10B H 0.8468 0.6413 -0.0676 0.053 Uiso 1 1 calc R . .
C5 C 0.9257(8) 0.7145(7) -0.0346(6) 0.041(3) Uani 1 1 d U . .
H11A H 0.9794 0.7111 -0.0283 0.049 Uiso 1 1 calc R . .
C6 C 0.9110(8) 0.7661(7) -0.0940(6) 0.042(3) Uani 1 1 d U . .
O9 O 0.8141(5) 0.8141(5) 0.5000 0.051(2) Uani 1 2 d SU . .
O11 O 0.9412(13) 0.8324(15) 0.7465(12) 0.179(9) Uani 1 1 d U . .
O5 O 0.5802(6) 0.7696(6) 0.6585(4) 0.052(3) Uani 1 1 d U . .
H5 H 0.5928 0.7400 0.6883 0.078 Uiso 1 1 calc R . .
O10 O 0.0961(9) 0.8306(9) 0.2487(8) 0.114(5) Uani 1 1 d U . .
O12 O 0.0523(13) 0.7869(13) 0.1115(13) 0.171(7) Uani 1 1 d U . .
O13 O 0.0000 0.0000 0.772(2) 0.251(19) Uani 1 2 d S . .
O14 O 0.7591(10) 0.8766(10) 0.3734(9) 0.121(4) Uani 1 1 d U . .
O15 O 0.5175(10) 0.6333(10) 0.4542(9) 0.128(5) Uani 1 1 d U . .

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
Pd5 0.0192(5) 0.0192(5) 0.0227(7) 0.000 0.000 0.000
Pd4 0.0191(5) 0.0191(5) 0.0211(7) 0.000 0.000 0.000
Pd6 0.0303(4) 0.0259(4) 0.0209(4) 0.0002(4) -0.0007(4) 0.0080(3)
Pd1 0.0207(5) 0.0207(5) 0.0254(8) 0.000 0.000 0.000
Pd2 0.0211(5) 0.0211(5) 0.0250(8) 0.000 0.000 0.000
Pd3 0.0361(4) 0.0259(4) 0.0265(4) -0.0006(4) -0.0001(4) 0.0060(3)
S3 0.0260(14) 0.0209(12) 0.0276(12) -0.0018(10) 0.0015(10) 0.0014(10)
S4 0.0254(13) 0.0232(12) 0.0235(12) 0.0001(9) -0.0037(11) 0.0048(11)
S1 0.0279(14) 0.0267(15) 0.0332(14) 0.0016(11) 0.0032(11) 0.0051(12)
S2 0.0297(15) 0.0286(15) 0.0357(14) -0.0047(11) -0.0024(12) 0.0055(13)
Cl1 0.042(2) 0.042(2) 0.028(3) 0.000 0.000 0.000
Cl2 0.046(2) 0.046(2) 0.037(3) 0.000 0.000 0.000
Cl3 0.082(3) 0.082(3) 0.037(3) 0.0138(19) -0.0138(19) -0.001(3)
N3 0.047(5) 0.046(5) 0.041(5) 0.005(4) 0.009(4) 0.021(4)
N4 0.043(5) 0.041(5) 0.026(4) -0.002(4) 0.004(4) 0.022(4)
N1 0.056(5) 0.033(5) 0.023(4) -0.002(4) 0.005(4) 0.006(4)
N2 0.070(6) 0.034(5) 0.023(4) 0.001(4) 0.003(4) 0.009(5)
O6 0.068(6) 0.053(6) 0.037(5) 0.003(4) 0.001(4) 0.022(5)
O7 0.051(6) 0.067(7) 0.048(5) 0.004(5) 0.014(4) 0.012(5)
O8 0.057(6) 0.063(6) 0.032(4) -0.009(4) 0.011(4) 0.013(5)
O1 0.110(9) 0.083(8) 0.065(7) -0.026(6) 0.008(7) -0.021(7)
O2 0.112(9) 0.077(7) 0.062(7) -0.012(6) 0.032(6) 0.007(7)
O3 0.087(7) 0.065(6) 0.041(5) 0.023(5) 0.023(5) 0.040(6)
O4 0.090(8) 0.068(7) 0.037(5) 0.015(5) 0.020(5) 0.041(6)
C8 0.035(5) 0.034(5) 0.031(5) 0.001(4) 0.005(4) 0.009(5)
C7 0.039(5) 0.033(5) 0.020(4) 0.004(4) -0.003(4) 0.003(4)
C9 0.051(6) 0.033(5) 0.033(6) -0.002(5) -0.002(5) 0.017(5)
C11 0.039(5) 0.025(5) 0.025(5) 0.004(4) -0.002(4) 0.001(4)
C10 0.034(5) 0.038(5) 0.024(5) -0.004(4) -0.003(4) 0.013(4)
C12 0.029(6) 0.044(6) 0.035(5) 0.004(5) 0.003(4) 0.015(5)
C2 0.040(6) 0.040(6) 0.028(5) 0.000(4) -0.004(4) 0.009(5)
C1 0.045(6) 0.032(5) 0.035(5) 0.001(5) 0.003(5) 0.008(5)
C3 0.067(7) 0.044(6) 0.043(6) -0.008(5) 0.017(6) 0.004(6)
C4 0.062(7) 0.045(6) 0.027(5) -0.013(5) -0.008(5) 0.015(5)
C5 0.058(6) 0.042(6) 0.023(5) 0.000(5) 0.005(5) 0.010(5)
C6 0.059(7) 0.040(6) 0.028(6) -0.002(5) 0.002(5) 0.020(6)
O9 0.052(2) 0.052(2) 0.048(3) -0.0023(14) 0.0023(14) 0.0023(19)
O11 0.179(9) 0.180(9) 0.179(9) 0.001(2) 0.001(2) 0.001(2)
O5 0.064(6) 0.070(6) 0.022(4) 0.004(4) 0.006(4) 0.017(5)
O10 0.114(5) 0.114(5) 0.114(5) 0.002(2) 0.002(2) -0.002(2)
O12 0.171(7) 0.171(7) 0.172(7) 0.000(2) -0.001(2) -0.001(2)
O13 0.29(5) 0.072(19) 0.39(5) 0.000 0.000 -0.06(2)
O14 0.117(8) 0.123(8) 0.123(8) 0.001(7) -0.002(7) 0.014(7)
O15 0.112(10) 0.109(10) 0.162(11) 0.003(9) -0.013(10) -0.014(9)

_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
Pd5 S3 2.354(3) 3_675 ?
Pd5 S3 2.354(3) . ?
Pd5 S3 2.354(3) 4_465 ?
Pd5 S3 2.354(3) 2_655 ?
Pd4 S4 2.338(3) 2_655 ?
Pd4 S4 2.338(3) 4_465 ?
Pd4 S4 2.338(3) . ?
Pd4 S4 2.338(3) 3_675 ?
Pd6 N3 2.091(10) . ?
Pd6 N4 2.111(9) . ?
Pd6 S4 2.268(3) . ?
Pd6 S3 2.273(3) . ?
Pd1 S1 2.334(3) 2_645 ?
Pd1 S1 2.334(3) 4_565 ?
Pd1 S1 2.334(3) 3_765 ?
Pd1 S1 2.334(3) . ?
Pd1 Pd2 3.236(2) . ?
Pd2 S2 2.344(3) 4_565 ?
Pd2 S2 2.344(3) 3_765 ?
Pd2 S2 2.344(3) 2_645 ?
Pd2 S2 2.344(3) . ?
Pd3 N2 2.072(10) . ?
Pd3 N1 2.090(10) . ?
Pd3 S1 2.264(3) . ?
Pd3 S2 2.276(3) . ?
S3 C8 1.774(11) . ?
S4 C11 1.812(11) . ?
S1 C2 1.807(12) . ?
S2 C4 1.822(13) . ?
N3 C7 1.443(15) . ?
N3 H1C 0.9000 . ?
N3 H1D 0.9000 . ?
N4 C10 1.504(14) . ?
N4 H2B 0.9000 . ?
N4 H2C 0.9000 . ?
N1 C1 1.464(15) . ?
N1 H3A 0.9000 . ?
N1 H3B 0.9000 . ?
N2 C5 1.462(15) . ?
N2 H4C 0.9000 . ?
N2 H4D 0.9000 . ?
O6 C9 1.173(14) . ?
O7 C12 1.204(16) . ?
O8 C12 1.273(15) . ?
O8 H4 0.8200 . ?
O1 C3 1.173(19) . ?
O2 C3 1.268(17) . ?
O3 C6 1.227(15) . ?
O4 C6 1.300(14) . ?
O4 H8 0.8200 . ?
C8 C7 1.551(16) . ?
C8 H1A 0.9699 . ?
C8 H1B 0.9701 . ?
C7 C9 1.521(16) . ?
C7 H2A 0.9800 . ?
C9 O5 1.329(15) . ?
C11 C10 1.527(15) . ?
C11 H4A 0.9700 . ?
C11 H4B 0.9700 . ?
C10 C12 1.489(15) . ?
C10 H5A 0.9800 . ?
C2 C1 1.509(16) . ?
C2 H7A 0.9700 . ?
C2 H7B 0.9700 . ?
C1 C3 1.514(19) . ?
C1 H8A 0.9800 . ?
C4 C5 1.511(19) . ?
C4 H10A 0.9700 . ?
C4 H10B 0.9700 . ?
C5 C6 1.506(17) . ?
C5 H11A 0.9800 . ?
O5 H5 0.8200 . ?

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
S3 Pd5 S3 170.63(15) 3_675 . ?
S3 Pd5 S3 89.618(12) 3_675 4_465 ?
S3 Pd5 S3 89.617(13) . 4_465 ?
S3 Pd5 S3 89.618(13) 3_675 2_655 ?
S3 Pd5 S3 89.617(12) . 2_655 ?
S3 Pd5 S3 170.63(15) 4_465 2_655 ?
S4 Pd4 S4 179.42(14) 2_655 4_465 ?
S4 Pd4 S4 89.999(1) 2_655 . ?
S4 Pd4 S4 89.998(1) 4_465 . ?
S4 Pd4 S4 89.999(1) 2_655 3_675 ?
S4 Pd4 S4 89.999(1) 4_465 3_675 ?
S4 Pd4 S4 179.42(14) . 3_675 ?
N3 Pd6 N4 95.1(4) . . ?
N3 Pd6 S4 175.1(4) . . ?
N4 Pd6 S4 86.6(3) . . ?
N3 Pd6 S3 86.9(3) . . ?
N4 Pd6 S3 176.0(3) . . ?
S4 Pd6 S3 91.09(10) . . ?
S1 Pd1 S1 176.36(16) 2_645 4_565 ?
S1 Pd1 S1 89.942(5) 2_645 3_765 ?
S1 Pd1 S1 89.942(5) 4_565 3_765 ?
S1 Pd1 S1 89.942(5) 2_645 . ?
S1 Pd1 S1 89.942(5) 4_565 . ?
S1 Pd1 S1 176.36(16) 3_765 . ?
S1 Pd1 Pd2 91.82(8) 2_645 . ?
S1 Pd1 Pd2 91.82(8) 4_565 . ?
S1 Pd1 Pd2 91.82(8) 3_765 . ?
S1 Pd1 Pd2 91.82(8) . . ?
S2 Pd2 S2 89.995(2) 4_565 3_765 ?
S2 Pd2 S2 178.94(17) 4_565 2_645 ?
S2 Pd2 S2 89.995(2) 3_765 2_645 ?
S2 Pd2 S2 89.995(2) 4_565 . ?
S2 Pd2 S2 178.94(17) 3_765 . ?
S2 Pd2 S2 89.995(2) 2_645 . ?
S2 Pd2 Pd1 89.47(8) 4_565 . ?
S2 Pd2 Pd1 89.47(8) 3_765 . ?
S2 Pd2 Pd1 89.47(8) 2_645 . ?
S2 Pd2 Pd1 89.47(8) . . ?
N2 Pd3 N1 94.8(4) . . ?
N2 Pd3 S1 175.5(4) . . ?
N1 Pd3 S1 86.3(3) . . ?
N2 Pd3 S2 85.7(3) . . ?
N1 Pd3 S2 175.4(3) . . ?
S1 Pd3 S2 92.89(10) . . ?
C8 S3 Pd6 99.4(4) . . ?
C8 S3 Pd5 110.4(4) . . ?
Pd6 S3 Pd5 109.09(11) . . ?
C11 S4 Pd6 98.9(4) . . ?
C11 S4 Pd4 107.0(4) . . ?
Pd6 S4 Pd4 112.67(11) . . ?
C2 S1 Pd3 97.2(4) . . ?
C2 S1 Pd1 105.0(4) . . ?
Pd3 S1 Pd1 113.13(12) . . ?
C4 S2 Pd3 99.2(4) . . ?
C4 S2 Pd2 109.9(5) . . ?
Pd3 S2 Pd2 113.29(13) . . ?
C7 N3 Pd6 114.7(7) . . ?
C7 N3 H1C 108.6 . . ?
Pd6 N3 H1C 108.6 . . ?
C7 N3 H1D 108.6 . . ?
Pd6 N3 H1D 108.6 . . ?
H1C N3 H1D 107.6 . . ?
C10 N4 Pd6 111.3(7) . . ?
C10 N4 H2B 109.4 . . ?
Pd6 N4 H2B 109.4 . . ?
C10 N4 H2C 109.4 . . ?
Pd6 N4 H2C 109.4 . . ?
H2B N4 H2C 108.0 . . ?
C1 N1 Pd3 111.9(8) . . ?
C1 N1 H3A 109.2 . . ?
Pd3 N1 H3A 109.2 . . ?
C1 N1 H3B 109.2 . . ?
Pd3 N1 H3B 109.2 . . ?
H3A N1 H3B 107.9 . . ?
C5 N2 Pd3 113.1(8) . . ?
C5 N2 H4C 109.0 . . ?
Pd3 N2 H4C 109.0 . . ?
C5 N2 H4D 109.0 . . ?
Pd3 N2 H4D 109.0 . . ?
H4C N2 H4D 107.8 . . ?
C12 O8 H4 109.5 . . ?
C6 O4 H8 109.5 . . ?
C7 C8 S3 113.5(8) . . ?
C7 C8 H1A 108.6 . . ?
S3 C8 H1A 108.3 . . ?
C7 C8 H1B 109.3 . . ?
S3 C8 H1B 109.4 . . ?
H1A C8 H1B 107.8 . . ?
N3 C7 C9 111.3(10) . . ?
N3 C7 C8 112.1(9) . . ?
C9 C7 C8 112.9(10) . . ?
N3 C7 H2A 106.7 . . ?
C9 C7 H2A 106.7 . . ?
C8 C7 H2A 106.7 . . ?
O6 C9 O5 124.3(12) . . ?
O6 C9 C7 122.3(12) . . ?
O5 C9 C7 113.3(10) . . ?
C10 C11 S4 110.2(7) . . ?
C10 C11 H4A 109.6 . . ?
S4 C11 H4A 109.6 . . ?
C10 C11 H4B 109.6 . . ?
S4 C11 H4B 109.6 . . ?
H4A C11 H4B 108.1 . . ?
C12 C10 N4 112.5(10) . . ?
C12 C10 C11 109.1(10) . . ?
N4 C10 C11 108.2(9) . . ?
C12 C10 H5A 109.0 . . ?
N4 C10 H5A 109.0 . . ?
C11 C10 H5A 109.0 . . ?
O7 C12 O8 123.4(12) . . ?
O7 C12 C10 123.4(12) . . ?
O8 C12 C10 112.8(11) . . ?
C1 C2 S1 107.8(8) . . ?
C1 C2 H7A 110.1 . . ?
S1 C2 H7A 110.1 . . ?
C1 C2 H7B 110.1 . . ?
S1 C2 H7B 110.1 . . ?
H7A C2 H7B 108.5 . . ?
N1 C1 C2 109.2(10) . . ?
N1 C1 C3 115.2(11) . . ?
C2 C1 C3 109.6(11) . . ?
N1 C1 H8A 107.5 . . ?
C2 C1 H8A 107.5 . . ?
C3 C1 H8A 107.5 . . ?
O1 C3 O2 124.2(15) . . ?
O1 C3 C1 119.2(13) . . ?
O2 C3 C1 116.4(14) . . ?
C5 C4 S2 113.0(8) . . ?
C5 C4 H10A 109.0 . . ?
S2 C4 H10A 109.0 . . ?
C5 C4 H10B 109.0 . . ?
S2 C4 H10B 109.0 . . ?
H10A C4 H10B 107.8 . . ?
N2 C5 C6 112.0(10) . . ?
N2 C5 C4 109.6(11) . . ?
C6 C5 C4 111.2(11) . . ?
N2 C5 H11A 108.0 . . ?
C6 C5 H11A 108.0 . . ?
C4 C5 H11A 108.0 . . ?
O3 C6 O4 123.7(12) . . ?
O3 C6 C5 123.3(11) . . ?
O4 C6 C5 112.9(10) . . ?
C9 O5 H5 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         3.017
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.253
_database_code_depnum_ccdc_archive 'CCDC 935798'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H82 N12 O37 Pd6 S10'
_chemical_formula_weight         2162.20

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P21212
_symmetry_space_group_name_Hall  P22ab

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

_cell_length_a                   16.252(3)
_cell_length_b                   19.150(3)
_cell_length_c                   22.751(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7081(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4224
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_process_details   'Bruker SMART'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33983
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.02
_reflns_number_total             12518
_reflns_number_gt                10160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1167P)^2^+57.7385P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_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   -0.01(6)
_chemical_absolute_configuration ' ad '
_refine_ls_number_reflns         12396
_refine_ls_number_parameters     877
_refine_ls_number_restraints     ?
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_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
C1 C 0.2110(8) -0.0234(7) 0.2234(5) 0.0723(16) Uani 1 1 d U . .
H1A H 0.1781 0.0136 0.2406 0.087 Uiso 1 1 calc R . .
H1B H 0.1896 -0.0676 0.2376 0.087 Uiso 1 1 calc R . .
C2 C 0.2963(9) -0.0158(8) 0.2433(6) 0.0833(19) Uani 1 1 d U . .
H2 H 0.3292 0.0091 0.2139 0.100 Uiso 1 1 calc R . .
C3 C 0.3095(7) 0.0153(7) 0.3041(5) 0.0765(17) Uani 1 1 d DU . .
C4 C 0.2093(6) -0.0131(6) 0.0035(4) 0.0513(16) Uani 1 1 d U . .
H4A H 0.2185 0.0276 -0.0209 0.062 Uiso 1 1 calc R . .
H4B H 0.2481 -0.0112 0.0359 0.062 Uiso 1 1 calc R . .
C5 C 0.2258(7) -0.0775(6) -0.0321(4) 0.0539(17) Uani 1 1 d U . .
H5 H 0.2819 -0.0740 -0.0477 0.065 Uiso 1 1 calc R . .
C6 C 0.2210(6) -0.1431(6) 0.0041(5) 0.0548(17) Uani 1 1 d U . .
C7 C 0.0261(5) 0.1418(5) -0.0099(3) 0.0373(15) Uani 1 1 d U . .
H7A H 0.0264 0.0933 -0.0221 0.045 Uiso 1 1 calc R . .
H7B H -0.0209 0.1647 -0.0277 0.045 Uiso 1 1 calc R . .
C8 C 0.1034(6) 0.1767(5) -0.0286(4) 0.0391(15) Uani 1 1 d U . .
H8 H 0.1496 0.1608 -0.0044 0.047 Uiso 1 1 calc R . .
C9 C 0.1204(6) 0.1611(5) -0.0940(4) 0.0414(15) Uani 1 1 d U . .
C10 C -0.1546(7) 0.2406(5) 0.1661(4) 0.0516(15) Uani 1 1 d U . .
H10A H -0.1516 0.2469 0.1238 0.062 Uiso 1 1 calc R . .
H10B H -0.2114 0.2315 0.1766 0.062 Uiso 1 1 calc R . .
C11 C -0.1256(7) 0.3052(5) 0.1962(4) 0.0484(15) Uani 1 1 d U . .
H11 H -0.1577 0.3455 0.1828 0.058 Uiso 1 1 calc R . .
C12 C -0.1365(7) 0.2951(5) 0.2651(4) 0.0486(15) Uani 1 1 d U . .
C13 C 0.2056(7) 0.1672(6) 0.2135(5) 0.0574(14) Uani 1 1 d U . .
H13A H 0.2136 0.1736 0.2554 0.069 Uiso 1 1 calc R . .
H13B H 0.2483 0.1360 0.1994 0.069 Uiso 1 1 calc R . .
C14 C 0.2139(6) 0.2384(5) 0.1822(4) 0.0510(15) Uani 1 1 d U . .
H14 H 0.2633 0.2618 0.1970 0.061 Uiso 1 1 calc R . .
C15 C 0.2234(7) 0.2276(6) 0.1166(4) 0.0510(15) Uani 1 1 d U . .
C16 C 0.2952(5) 0.0958(5) 0.5172(4) 0.0412(13) Uani 1 1 d U . .
H16A H 0.2844 0.1454 0.5203 0.049 Uiso 1 1 calc R . .
H16B H 0.3071 0.0778 0.5562 0.049 Uiso 1 1 calc R . .
C17 C 0.3660(5) 0.0831(5) 0.4775(4) 0.0421(13) Uani 1 1 d U . .
H17 H 0.3553 0.1073 0.4403 0.050 Uiso 1 1 calc R . .
C18 C 0.4428(5) 0.1146(5) 0.5050(4) 0.0406(15) Uani 1 1 d U . .
C19 C 0.1615(5) -0.0254(5) 0.6880(3) 0.0407(15) Uani 1 1 d U . .
H19A H 0.1096 -0.0020 0.6957 0.049 Uiso 1 1 calc R . .
H19B H 0.1593 -0.0715 0.7055 0.049 Uiso 1 1 calc R . .
C20 C 0.2338(6) 0.0173(6) 0.7152(4) 0.0521(15) Uani 1 1 d U . .
H20 H 0.2380 0.0628 0.6958 0.063 Uiso 1 1 calc R . .
C21 C 0.2137(7) 0.0272(6) 0.7782(4) 0.0547(15) Uani 1 1 d U . .
C22 C 0.0580(5) 0.1725(5) 0.6625(4) 0.0391(15) Uani 1 1 d U . .
H22A H 0.1146 0.1682 0.6756 0.047 Uiso 1 1 calc R . .
H22B H 0.0576 0.2034 0.6287 0.047 Uiso 1 1 calc R . .
C23 C 0.0089(6) 0.2056(6) 0.7106(4) 0.0440(16) Uani 1 1 d U . .
H23 H 0.0351 0.2497 0.7218 0.053 Uiso 1 1 calc R . .
C24 C -0.0801(6) 0.2202(5) 0.6926(4) 0.0450(16) Uani 1 1 d U . .
C25 C 0.0286(5) 0.1239(5) 0.4390(3) 0.0368(15) Uani 1 1 d U . .
H25A H 0.0812 0.1062 0.4256 0.044 Uiso 1 1 calc R . .
H25B H -0.0116 0.0868 0.4351 0.044 Uiso 1 1 calc R . .
C26 C 0.0026(6) 0.1862(5) 0.4000(4) 0.0400(15) Uani 1 1 d U . .
H26 H -0.0467 0.2085 0.4161 0.048 Uiso 1 1 calc R . .
C27 C 0.0704(6) 0.2369(6) 0.3965(4) 0.0526(14) Uani 1 1 d U . .
C28 C -0.2173(5) 0.2008(4) 0.5055(4) 0.0382(14) Uani 1 1 d U . .
H28A H -0.2342 0.1993 0.5463 0.046 Uiso 1 1 calc R . .
H28B H -0.1819 0.2411 0.4999 0.046 Uiso 1 1 calc R . .
C29 C -0.2932(5) 0.2060(4) 0.4651(4) 0.0341(14) Uani 1 1 d U . .
H29 H -0.3272 0.2457 0.4773 0.041 Uiso 1 1 calc R . .
C30 C -0.2666(5) 0.2156(4) 0.3999(3) 0.0378(14) Uani 1 1 d DU . .
N1 N 0.3292(9) -0.0925(7) 0.2519(6) 0.102(2) Uani 1 1 d U . .
H1C H 0.3237 -0.1049 0.2895 0.153 Uiso 1 1 calc R . .
H1D H 0.3821 -0.0944 0.2419 0.153 Uiso 1 1 calc R . .
H1E H 0.3004 -0.1216 0.2294 0.153 Uiso 1 1 calc R . .
N2 N 0.1683(6) -0.0839(5) -0.0833(4) 0.0596(19) Uani 1 1 d U . .
H2A H 0.1317 -0.0494 -0.0822 0.089 Uiso 1 1 calc R . .
H2B H 0.1421 -0.1247 -0.0815 0.089 Uiso 1 1 calc R . .
H2C H 0.1968 -0.0815 -0.1167 0.089 Uiso 1 1 calc R . .
N3 N 0.0918(5) 0.2558(4) -0.0220(3) 0.0491(17) Uani 1 1 d U . .
H3A H 0.0559 0.2708 -0.0487 0.074 Uiso 1 1 calc R . .
H3B H 0.1398 0.2772 -0.0274 0.074 Uiso 1 1 calc R . .
H3C H 0.0729 0.2652 0.0138 0.074 Uiso 1 1 calc R . .
N4 N -0.0401(6) 0.3157(4) 0.1834(4) 0.0519(13) Uani 1 1 d U . .
H4C H -0.0203 0.3486 0.2078 0.062 Uiso 1 1 calc R . .
H4D H -0.0355 0.3320 0.1464 0.062 Uiso 1 1 calc R . .
N5 N 0.1434(5) 0.2820(4) 0.1948(4) 0.0476(13) Uani 1 1 d U . .
H5A H 0.1416 0.3173 0.1687 0.057 Uiso 1 1 calc R . .
H5B H 0.1492 0.3008 0.2309 0.057 Uiso 1 1 calc R . .
N6 N 0.3768(4) 0.0118(4) 0.4654(3) 0.0419(14) Uani 1 1 d U . .
H6A H 0.4174 -0.0045 0.4886 0.050 Uiso 1 1 calc R . .
H6B H 0.3938 0.0074 0.4279 0.050 Uiso 1 1 calc R . .
N7 N 0.3109(5) -0.0210(5) 0.7085(3) 0.0489(18) Uani 1 1 d U . .
H7C H 0.3375 -0.0217 0.7427 0.073 Uiso 1 1 calc R . .
H7D H 0.3420 0.0000 0.6816 0.073 Uiso 1 1 calc R . .
H7E H 0.3002 -0.0645 0.6971 0.073 Uiso 1 1 calc R . .
N8 N 0.0083(5) 0.1577(5) 0.7631(3) 0.0509(18) Uani 1 1 d U . .
H8A H 0.0022 0.1138 0.7511 0.076 Uiso 1 1 calc R . .
H8B H -0.0332 0.1692 0.7867 0.076 Uiso 1 1 calc R . .
H8C H 0.0557 0.1619 0.7824 0.076 Uiso 1 1 calc R . .
N9 N -0.0147(5) 0.1584(5) 0.3397(3) 0.0541(17) Uani 1 1 d U . .
H9A H -0.0297 0.1933 0.3163 0.081 Uiso 1 1 calc R . .
H9B H -0.0551 0.1271 0.3416 0.081 Uiso 1 1 calc R . .
H9C H 0.0304 0.1382 0.3255 0.081 Uiso 1 1 calc R . .
N10 N -0.3395(4) 0.1428(4) 0.4705(3) 0.0357(13) Uani 1 1 d U . .
H10C H -0.3729 0.1395 0.4390 0.043 Uiso 1 1 calc R . .
H10D H -0.3719 0.1465 0.5024 0.043 Uiso 1 1 calc R . .
N11 N 0.0000 1.0000 0.8316(4) 0.090(4) Uani 1 2 d SDU . .
N12 N 0.94169(19) 0.2734(4) 0.8626(4) 0.118(3) Uani 1 1 d DU . .
N13 N 0.9204(5) 0.0019(5) 0.33746(14) 0.114(3) Uani 0.50 1 d PDU . .
O1 O 0.3586(6) -0.0089(5) 0.3374(4) 0.0978(19) Uani 1 1 d DU . .
O2 O 0.2635(7) 0.0655(6) 0.3166(5) 0.106(2) Uani 1 1 d U . .
O3 O 0.2780(5) -0.1525(4) 0.0405(3) 0.0638(18) Uani 1 1 d U . .
O4 O 0.1671(5) -0.1828(4) -0.0054(3) 0.0619(18) Uani 1 1 d U . .
O5 O 0.1464(4) 0.1011(4) -0.1023(3) 0.0540(16) Uani 1 1 d U . .
O6 O 0.1103(5) 0.2055(4) -0.1310(3) 0.0577(17) Uani 1 1 d U . .
O7 O -0.0713(5) 0.2922(4) 0.2961(3) 0.0572(15) Uani 1 1 d U . .
H7 H -0.0837 0.2866 0.3307 0.086 Uiso 1 1 calc R . .
O8 O -0.2049(5) 0.2894(4) 0.2818(3) 0.0588(16) Uani 1 1 d U . .
O9 O 0.2694(5) 0.1777(4) 0.1023(3) 0.0587(17) Uani 1 1 d U . .
H9 H 0.2717 0.1751 0.0663 0.088 Uiso 1 1 calc R . .
O10 O 0.1882(5) 0.2692(4) 0.0827(3) 0.0629(17) Uani 1 1 d U . .
O11 O 0.4993(4) 0.0782(3) 0.5194(3) 0.0452(15) Uani 1 1 d U . .
O12 O 0.4407(4) 0.1821(3) 0.5117(3) 0.0501(16) Uani 1 1 d U . .
H12 H 0.4839 0.1953 0.5266 0.075 Uiso 1 1 calc R . .
O13 O 0.2370(5) -0.0205(5) 0.8146(3) 0.0710(18) Uani 1 1 d U . .
O14 O 0.1704(4) 0.0793(4) 0.7916(3) 0.0527(16) Uani 1 1 d U . .
O15 O -0.1364(4) 0.1947(4) 0.7187(3) 0.0537(17) Uani 1 1 d U . .
O16 O -0.0849(5) 0.2615(4) 0.6491(4) 0.0678(18) Uani 1 1 d U . .
O17 O 0.1245(4) 0.2271(4) 0.3589(3) 0.0571(15) Uani 1 1 d U . .
O18 O 0.0683(4) 0.2874(4) 0.4315(3) 0.0488(15) Uani 1 1 d U . .
O19 O -0.2214(5) 0.2655(4) 0.3909(3) 0.0562(15) Uani 1 1 d U . .
H19 H -0.2099 0.2674 0.3558 0.084 Uiso 1 1 calc R . .
O20 O -0.2948(5) 0.1779(4) 0.3623(3) 0.0657(18) Uani 1 1 d DU . .
O21 O 0.2999(5) 0.1802(4) 0.9892(4) 0.070(3) Uani 1 1 d . . .
O22 O 0.0257(7) 0.9466(5) 0.8579(4) 0.122(3) Uani 1 1 d DU . .
O23 O 0.0115(7) 0.3499(5) 0.0578(4) 0.089(2) Uani 1 1 d U . .
O24 O 0.6539(10) 0.2295(9) 0.2382(7) 0.154(4) Uani 1 1 d U . .
O25 O 0.2822(5) 0.1722(4) 0.3725(3) 0.0620(13) Uani 1 1 d U . .
O26 O 0.0321(6) 0.4065(5) 0.3470(4) 0.092(2) Uani 1 1 d U . .
O27 O 0.9178(13) 0.4213(9) 0.3545(9) 0.193(4) Uani 1 1 d U . .
O28 O 0.0142(6) 0.3765(7) 0.6128(4) 0.103(3) Uani 1 1 d U . .
O29 O 0.9919(11) 0.4268(10) 0.7433(7) 0.177(5) Uani 1 1 d U . .
O30 O 0.7069(5) 0.1657(4) 0.6926(4) 0.067(2) Uani 1 1 d . . .
O31 O 0.9474(6) 0.3032(6) 0.8122(4) 0.134(3) Uani 1 1 d DU . .
O32 O 0.9594(5) 0.3072(5) 0.9089(4) 0.114(3) Uani 1 1 d DU . .
O33 O 0.9173(6) 0.2090(4) 0.8632(5) 0.119(3) Uani 1 1 d DU . .
O34 O 0.0000 1.0000 0.7763(4) 0.102(4) Uani 1 2 d SDU . .
O35 O 0.8817(8) -0.0558(5) 0.3363(5) 0.107(3) Uani 0.50 1 d PDU . .
O36 O 1.0000 0.0000 0.3304(4) 0.121(3) Uani 1 2 d SDU . .
O37 O 0.8731(8) 0.0549(6) 0.3458(5) 0.093(3) Uani 0.50 1 d PDU . .
O38 O 0.4407(6) 0.0358(5) 0.7780(4) 0.0905(17) Uani 1 1 d U . .
Pd1 Pd 0.03196(4) 0.22641(4) 0.19139(3) 0.03653(17) Uani 1 1 d . . .
Pd2 Pd -0.09505(4) 0.09066(3) 0.10847(3) 0.02852(15) Uani 1 1 d . . .
Pd3 Pd 0.11103(4) 0.06743(3) 0.11175(2) 0.02861(14) Uani 1 1 d . . .
Pd4 Pd 0.27376(3) -0.05112(3) 0.47706(3) 0.02680(14) Uani 1 1 d . . .
Pd5 Pd -0.07576(3) 0.10101(3) 0.56495(2) 0.02199(13) Uani 1 1 d . . .
Pd6 Pd 0.11279(3) 0.06039(3) 0.56254(2) 0.02217(13) Uani 1 1 d . . .
S1 S 0.20050(14) -0.02033(12) 0.14512(10) 0.0388(6) Uani 1 1 d . . .
S2 S 0.10575(13) -0.00957(10) 0.03280(8) 0.0296(5) Uani 1 1 d . . .
S3 S 0.01924(12) 0.14742(11) 0.07033(8) 0.0300(5) Uani 1 1 d . . .
S4 S -0.08924(14) 0.16538(11) 0.18841(9) 0.0347(5) Uani 1 1 d . . .
S5 S 0.10517(15) 0.12756(11) 0.20053(9) 0.0368(5) Uani 1 1 d . . .
S6 S 0.20507(10) 0.05047(11) 0.48572(8) 0.0276(5) Uani 1 1 d . . .
S7 S 0.17805(11) -0.03264(10) 0.60815(8) 0.0255(5) Uani 1 1 d . . .
S8 S 0.02158(11) 0.08592(10) 0.63887(8) 0.0247(5) Uani 1 1 d . . .
S9 S 0.03680(11) 0.14873(10) 0.51594(8) 0.0271(5) Uani 1 1 d . . .
S10 S -0.16228(11) 0.12019(11) 0.48560(8) 0.0263(5) Uani 1 1 d . . .
O39 O 0.901(2) 0.5546(16) 0.1245(14) 0.312(5) Uani 1 1 d U . .

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
C1 0.069(3) 0.088(3) 0.060(3) -0.007(3) -0.022(3) 0.001(3)
C2 0.078(3) 0.103(3) 0.069(3) -0.013(3) -0.020(3) -0.002(3)
C3 0.069(3) 0.095(3) 0.065(3) -0.004(3) -0.017(3) 0.003(3)
C4 0.041(3) 0.069(3) 0.044(3) -0.008(3) 0.004(3) 0.007(3)
C5 0.043(3) 0.073(3) 0.045(3) -0.013(3) 0.002(3) 0.016(3)
C6 0.041(3) 0.074(3) 0.049(3) -0.015(3) 0.002(3) 0.015(3)
C7 0.037(3) 0.048(3) 0.027(3) 0.002(3) 0.009(3) -0.002(3)
C8 0.035(3) 0.052(3) 0.030(3) 0.002(3) 0.011(3) -0.002(3)
C9 0.042(3) 0.058(3) 0.024(2) 0.004(2) 0.009(2) 0.001(3)
C10 0.060(3) 0.059(3) 0.036(3) 0.011(3) 0.003(3) 0.006(3)
C11 0.060(3) 0.058(3) 0.027(3) 0.008(3) 0.008(3) 0.005(3)
C12 0.057(3) 0.061(3) 0.028(2) 0.006(2) 0.009(2) 0.003(3)
C13 0.055(2) 0.068(2) 0.049(2) -0.005(2) -0.006(2) 0.004(2)
C14 0.048(3) 0.061(3) 0.044(3) 0.000(3) 0.002(3) 0.002(3)
C15 0.047(3) 0.062(3) 0.044(3) -0.001(3) -0.002(3) -0.001(3)
C16 0.021(2) 0.051(2) 0.052(2) 0.000(2) 0.004(2) -0.002(2)
C17 0.020(2) 0.056(2) 0.050(2) 0.003(2) 0.004(2) 0.004(2)
C18 0.018(2) 0.050(3) 0.054(3) 0.001(3) 0.003(2) 0.004(2)
C19 0.029(3) 0.076(3) 0.018(2) -0.002(3) -0.009(3) 0.005(3)
C20 0.044(3) 0.083(3) 0.029(2) -0.009(3) -0.009(3) 0.003(3)
C21 0.045(3) 0.089(3) 0.030(3) -0.005(3) -0.006(3) 0.008(3)
C22 0.027(3) 0.062(3) 0.029(3) -0.005(3) 0.000(3) -0.004(3)
C23 0.031(3) 0.066(3) 0.034(3) -0.006(3) -0.001(3) 0.003(3)
C24 0.036(3) 0.065(3) 0.034(3) -0.005(3) 0.003(3) 0.006(3)
C25 0.026(3) 0.062(3) 0.022(2) 0.000(3) -0.004(3) 0.002(3)
C26 0.029(3) 0.065(3) 0.026(3) 0.003(3) -0.005(3) 0.000(3)
C27 0.040(2) 0.077(3) 0.040(2) 0.002(2) 0.000(2) 0.002(2)
C28 0.036(3) 0.042(3) 0.036(3) 0.003(2) 0.010(2) 0.004(2)
C29 0.028(3) 0.040(3) 0.035(3) 0.007(2) 0.003(2) -0.001(2)
C30 0.033(2) 0.046(3) 0.035(2) 0.006(2) 0.003(2) -0.002(2)
N1 0.098(4) 0.110(4) 0.097(4) -0.009(4) -0.019(3) 0.003(4)
N2 0.058(4) 0.076(4) 0.045(3) -0.014(3) 0.007(3) 0.005(3)
N3 0.046(3) 0.065(3) 0.036(3) -0.002(3) 0.011(3) -0.013(3)
N4 0.061(2) 0.057(2) 0.037(2) 0.006(2) 0.010(2) -0.003(2)
N5 0.048(2) 0.055(2) 0.040(2) -0.005(2) -0.001(2) 0.002(2)
N6 0.019(2) 0.053(3) 0.054(3) -0.002(2) 0.005(2) 0.000(2)
N7 0.030(3) 0.087(4) 0.029(3) -0.001(3) -0.006(3) 0.002(3)
N8 0.038(3) 0.076(4) 0.039(3) -0.009(3) 0.002(3) 0.010(3)
N9 0.048(3) 0.081(3) 0.033(3) 0.009(3) -0.007(3) -0.003(3)
N10 0.026(2) 0.045(2) 0.036(2) 0.011(2) 0.004(2) -0.003(2)
N11 0.076(6) 0.127(7) 0.065(6) 0.000 0.000 -0.042(6)
N12 0.100(6) 0.172(6) 0.080(5) -0.011(5) 0.017(5) 0.028(6)
N13 0.138(5) 0.120(5) 0.085(5) -0.001(5) -0.004(5) -0.047(5)
O1 0.091(3) 0.110(3) 0.092(3) -0.003(3) -0.017(3) 0.000(3)
O2 0.103(3) 0.118(3) 0.098(3) -0.012(3) -0.013(3) 0.003(3)
O3 0.047(3) 0.092(4) 0.053(3) 0.002(3) -0.007(3) 0.018(3)
O4 0.047(3) 0.076(4) 0.063(3) -0.003(3) 0.002(3) 0.016(3)
O5 0.058(3) 0.069(3) 0.035(3) 0.001(3) 0.006(3) 0.001(3)
O6 0.063(3) 0.081(3) 0.028(3) 0.010(3) 0.010(3) 0.008(3)
O7 0.060(3) 0.082(3) 0.030(2) 0.000(2) 0.002(2) 0.006(3)
O8 0.062(3) 0.079(3) 0.036(3) 0.009(3) 0.017(3) 0.005(3)
O9 0.061(3) 0.065(3) 0.050(3) -0.007(3) 0.009(3) -0.002(3)
O10 0.060(3) 0.075(3) 0.054(3) -0.001(3) 0.009(3) 0.002(3)
O11 0.025(2) 0.055(3) 0.056(3) -0.003(3) -0.001(3) -0.001(2)
O12 0.030(3) 0.053(3) 0.067(3) -0.007(3) 0.002(3) 0.008(3)
O13 0.070(3) 0.107(4) 0.036(3) 0.007(3) 0.000(3) 0.023(3)
O14 0.048(3) 0.079(3) 0.031(3) -0.005(3) 0.005(3) 0.002(3)
O15 0.040(3) 0.072(3) 0.049(3) -0.002(3) 0.014(3) -0.008(3)
O16 0.046(3) 0.094(4) 0.063(3) 0.015(3) 0.008(3) 0.011(3)
O17 0.041(3) 0.078(3) 0.052(3) 0.000(3) 0.012(3) 0.003(3)
O18 0.036(3) 0.069(3) 0.041(3) -0.008(3) -0.001(3) 0.000(3)
O19 0.068(3) 0.066(3) 0.034(3) 0.002(3) 0.011(3) -0.014(3)
O20 0.080(4) 0.071(3) 0.045(3) 0.000(3) 0.000(3) -0.018(3)
O21 0.065(5) 0.084(5) 0.060(5) -0.014(4) 0.012(4) -0.012(4)
O22 0.098(6) 0.152(6) 0.116(6) 0.006(6) -0.021(5) -0.025(6)
O23 0.098(4) 0.097(4) 0.071(4) -0.001(4) 0.015(4) -0.011(4)
O24 0.146(6) 0.172(6) 0.143(6) -0.008(5) -0.002(5) 0.006(5)
O25 0.049(2) 0.076(2) 0.060(2) 0.005(2) -0.004(2) -0.001(2)
O26 0.079(4) 0.114(4) 0.083(4) -0.003(4) 0.004(3) 0.003(4)
O27 0.193(7) 0.198(7) 0.188(7) -0.008(5) -0.003(5) -0.002(5)
O28 0.070(5) 0.156(7) 0.084(5) 0.006(6) 0.016(5) 0.003(6)
O29 0.164(9) 0.216(10) 0.149(8) -0.001(8) -0.032(8) 0.014(9)
O30 0.042(4) 0.079(5) 0.080(5) 0.002(4) -0.004(4) -0.001(4)
O31 0.133(5) 0.176(5) 0.092(5) -0.002(5) -0.002(5) 0.013(5)
O32 0.098(5) 0.163(6) 0.082(5) -0.025(5) -0.008(5) 0.026(5)
O33 0.116(6) 0.162(6) 0.081(5) 0.001(5) 0.010(5) 0.028(5)
O34 0.099(7) 0.133(7) 0.074(6) 0.000 0.000 -0.029(6)
O35 0.132(6) 0.119(6) 0.069(6) 0.003(6) -0.008(6) -0.049(6)
O36 0.143(5) 0.126(5) 0.095(5) 0.000 0.000 -0.046(5)
O37 0.118(6) 0.106(6) 0.054(6) -0.012(6) -0.001(6) -0.048(6)
O38 0.083(3) 0.111(3) 0.078(3) -0.007(3) -0.014(3) 0.003(3)
Pd1 0.0428(4) 0.0432(3) 0.0236(3) -0.0041(3) 0.0042(3) -0.0001(3)
Pd2 0.0305(3) 0.0358(3) 0.0193(3) 0.0010(2) 0.0049(2) 0.0021(3)
Pd3 0.0301(3) 0.0361(3) 0.0196(3) -0.0015(2) -0.0014(3) 0.0010(3)
Pd4 0.0136(2) 0.0415(3) 0.0253(3) -0.0052(3) 0.0012(2) 0.0001(2)
Pd5 0.0135(2) 0.0369(3) 0.0155(2) 0.0024(2) 0.0009(2) 0.0012(2)
Pd6 0.0120(2) 0.0386(3) 0.0160(2) 0.0019(2) 0.0004(2) 0.0024(2)
S1 0.0362(11) 0.0438(12) 0.0364(11) -0.0027(9) -0.0142(9) 0.0019(9)
S2 0.0298(10) 0.0379(10) 0.0210(8) 0.0006(8) 0.0016(8) 0.0060(9)
S3 0.0257(9) 0.0428(10) 0.0215(8) -0.0019(8) 0.0041(8) 0.0008(8)
S4 0.0416(11) 0.0388(10) 0.0237(9) -0.0014(8) 0.0066(9) -0.0002(9)
S5 0.0441(12) 0.0452(11) 0.0210(9) -0.0043(8) -0.0004(9) 0.0015(10)
S6 0.0115(7) 0.0486(11) 0.0229(9) 0.0027(8) 0.0029(7) 0.0002(8)
S7 0.0162(8) 0.0439(10) 0.0164(8) -0.0027(8) -0.0058(7) 0.0022(7)
S8 0.0158(8) 0.0422(10) 0.0161(8) 0.0018(7) 0.0017(7) 0.0044(8)
S9 0.0193(8) 0.0382(10) 0.0239(9) 0.0048(8) -0.0004(8) 0.0018(8)
S10 0.0154(8) 0.0412(10) 0.0223(8) 0.0034(8) -0.0022(7) 0.0010(8)
O39 0.304(7) 0.316(7) 0.316(8) -0.001(6) -0.003(6) 0.002(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.465(19) . ?
C1 S1 1.791(12) . ?
C2 C3 1.521(18) . ?
C2 N1 1.58(2) . ?
C3 O1 1.194(12) . ?
C3 O2 1.251(16) . ?
C4 C5 1.501(14) . ?
C4 S2 1.811(10) . ?
C5 N2 1.499(13) . ?
C5 C6 1.504(15) . ?
C6 O4 1.179(13) . ?
C6 O3 1.257(13) . ?
C7 C8 1.485(12) . ?
C7 S3 1.831(8) . ?
C8 N3 1.533(12) . ?
C8 C9 1.543(12) . ?
C9 O6 1.208(11) . ?
C9 O5 1.239(12) . ?
C10 C11 1.490(14) . ?
C10 S4 1.861(10) . ?
C11 N4 1.433(14) . ?
C11 C12 1.589(12) . ?
C12 O8 1.179(13) . ?
C12 O7 1.275(13) . ?
C13 C14 1.544(15) . ?
C13 S5 1.824(12) . ?
C14 N5 1.447(13) . ?
C14 C15 1.515(14) . ?
C15 O10 1.248(13) . ?
C15 O9 1.255(13) . ?
C16 C17 1.482(12) . ?
C16 S6 1.847(9) . ?
C17 N6 1.405(12) . ?
C17 C18 1.520(12) . ?
C18 O11 1.198(11) . ?
C18 O12 1.301(11) . ?
C19 C20 1.560(14) . ?
C19 S7 1.841(8) . ?
C20 N7 1.460(13) . ?
C20 C21 1.481(13) . ?
C21 O14 1.258(13) . ?
C21 O13 1.290(13) . ?
C22 C23 1.496(13) . ?
C22 S8 1.840(9) . ?
C23 N8 1.504(13) . ?
C23 C24 1.530(13) . ?
C24 O15 1.195(12) . ?
C24 O16 1.271(12) . ?
C25 C26 1.545(12) . ?
C25 S9 1.818(8) . ?
C26 C27 1.470(14) . ?
C26 N9 1.498(11) . ?
C27 O17 1.240(12) . ?
C27 O18 1.254(13) . ?
C28 C29 1.540(12) . ?
C28 S10 1.841(9) . ?
C29 N10 1.431(11) . ?
C29 C30 1.556(11) . ?
C30 O20 1.211(10) . ?
C30 O19 1.224(11) . ?
N4 Pd1 2.081(9) . ?
N5 Pd1 2.102(8) . ?
N6 Pd4 2.080(7) . ?
N10 Pd4 2.062(7) 2 ?
N11 O22 1.257(10) . ?
N11 O22 1.257(10) 2_575 ?
N11 O34 1.259(11) . ?
N12 O32 1.269(10) . ?
N12 O31 1.284(10) . ?
N12 O33 1.296(10) . ?
N13 O35 1.270(12) . ?
N13 O37 1.289(12) . ?
N13 O36 1.304(9) . ?
O36 N13 1.304(9) 2_755 ?
Pd1 S5 2.246(2) . ?
Pd1 S4 2.291(2) . ?
Pd2 S4 2.316(2) . ?
Pd2 S3 2.320(2) . ?
Pd2 S2 2.325(2) 2 ?
Pd2 S1 2.334(2) 2 ?
Pd2 Pd3 3.0393(10) 2 ?
Pd3 S2 2.326(2) . ?
Pd3 S5 2.327(2) . ?
Pd3 S3 2.337(2) . ?
Pd3 S1 2.348(2) . ?
Pd3 Pd2 3.0392(10) 2 ?
Pd4 N10 2.062(7) 2 ?
Pd4 S10 2.252(2) 2 ?
Pd4 S6 2.252(2) . ?
Pd5 S10 2.3176(19) . ?
Pd5 S8 2.3269(18) . ?
Pd5 S9 2.329(2) . ?
Pd5 S7 2.3331(19) 2 ?
Pd5 Pd6 3.1492(10) 2 ?
Pd5 Pd6 3.1619(9) . ?
Pd6 S6 2.3107(19) . ?
Pd6 S7 2.318(2) . ?
Pd6 S8 2.3350(18) . ?
Pd6 S9 2.348(2) . ?
Pd6 Pd5 3.1491(10) 2 ?
S1 Pd2 2.334(2) 2 ?
S2 Pd2 2.325(2) 2 ?
S7 Pd5 2.3331(19) 2 ?
S10 Pd4 2.252(2) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 113.2(10) . . ?
C1 C2 C3 117.0(12) . . ?
C1 C2 N1 105.4(12) . . ?
C3 C2 N1 101.8(11) . . ?
O1 C3 O2 123.7(12) . . ?
O1 C3 C2 121.2(12) . . ?
O2 C3 C2 115.0(11) . . ?
C5 C4 S2 113.3(7) . . ?
N2 C5 C4 112.1(8) . . ?
N2 C5 C6 108.9(9) . . ?
C4 C5 C6 112.4(8) . . ?
O4 C6 O3 125.2(11) . . ?
O4 C6 C5 118.5(10) . . ?
O3 C6 C5 116.2(10) . . ?
C8 C7 S3 108.2(6) . . ?
C7 C8 N3 108.2(7) . . ?
C7 C8 C9 110.0(7) . . ?
N3 C8 C9 107.9(7) . . ?
O6 C9 O5 126.4(8) . . ?
O6 C9 C8 120.8(8) . . ?
O5 C9 C8 112.8(8) . . ?
C11 C10 S4 109.7(7) . . ?
N4 C11 C10 109.2(8) . . ?
N4 C11 C12 109.0(8) . . ?
C10 C11 C12 108.5(8) . . ?
O8 C12 O7 126.9(9) . . ?
O8 C12 C11 115.7(9) . . ?
O7 C12 C11 117.3(9) . . ?
C14 C13 S5 111.8(8) . . ?
N5 C14 C15 110.8(8) . . ?
N5 C14 C13 110.5(8) . . ?
C15 C14 C13 110.0(9) . . ?
O10 C15 O9 126.7(10) . . ?
O10 C15 C14 118.4(9) . . ?
O9 C15 C14 114.9(9) . . ?
C17 C16 S6 107.6(7) . . ?
N6 C17 C16 112.1(8) . . ?
N6 C17 C18 111.3(7) . . ?
C16 C17 C18 108.7(8) . . ?
O11 C18 O12 124.4(8) . . ?
O11 C18 C17 120.7(8) . . ?
O12 C18 C17 114.9(8) . . ?
C20 C19 S7 108.8(6) . . ?
N7 C20 C21 110.8(8) . . ?
N7 C20 C19 110.0(8) . . ?
C21 C20 C19 106.6(8) . . ?
O14 C21 O13 124.7(9) . . ?
O14 C21 C20 117.4(9) . . ?
O13 C21 C20 117.8(10) . . ?
C23 C22 S8 115.1(6) . . ?
C22 C23 N8 109.0(8) . . ?
C22 C23 C24 112.7(7) . . ?
N8 C23 C24 108.6(8) . . ?
O15 C24 O16 126.5(9) . . ?
O15 C24 C23 121.1(9) . . ?
O16 C24 C23 112.4(8) . . ?
C26 C25 S9 111.8(6) . . ?
C27 C26 N9 109.0(7) . . ?
C27 C26 C25 109.7(8) . . ?
N9 C26 C25 107.6(7) . . ?
O17 C27 O18 125.0(10) . . ?
O17 C27 C26 118.0(9) . . ?
O18 C27 C26 117.0(9) . . ?
C29 C28 S10 107.3(6) . . ?
N10 C29 C28 108.5(7) . . ?
N10 C29 C30 109.0(7) . . ?
C28 C29 C30 110.7(7) . . ?
O20 C30 O19 125.1(8) . . ?
O20 C30 C29 119.9(8) . . ?
O19 C30 C29 114.7(7) . . ?
C11 N4 Pd1 114.4(6) . . ?
C14 N5 Pd1 112.5(6) . . ?
C17 N6 Pd4 115.9(5) . . ?
C29 N10 Pd4 117.0(5) . 2 ?
O22 N11 O22 123.3(12) . 2_575 ?
O22 N11 O34 118.4(6) . . ?
O22 N11 O34 118.4(6) 2_575 . ?
O32 N12 O31 119.9(8) . . ?
O32 N12 O33 123.1(9) . . ?
O31 N12 O33 117.0(9) . . ?
O35 N13 O37 113.1(10) . . ?
O35 N13 O36 117.7(9) . . ?
O37 N13 O36 129.2(9) . . ?
N13 O36 N13 165.9(8) 2_755 . ?
N4 Pd1 N5 94.1(3) . . ?
N4 Pd1 S5 177.7(3) . . ?
N5 Pd1 S5 88.1(2) . . ?
N4 Pd1 S4 86.1(2) . . ?
N5 Pd1 S4 179.5(2) . . ?
S5 Pd1 S4 91.62(9) . . ?
S4 Pd2 S3 88.37(8) . . ?
S4 Pd2 S2 175.68(8) . 2 ?
S3 Pd2 S2 95.50(7) . 2 ?
S4 Pd2 S1 96.08(8) . 2 ?
S3 Pd2 S1 172.65(8) . 2 ?
S2 Pd2 S1 79.87(8) 2 2 ?
S4 Pd2 Pd3 126.84(6) . 2 ?
S3 Pd2 Pd3 122.97(6) . 2 ?
S2 Pd2 Pd3 49.20(5) 2 2 ?
S1 Pd2 Pd3 49.74(6) 2 2 ?
S2 Pd3 S5 169.33(8) . . ?
S2 Pd3 S3 94.62(7) . . ?
S5 Pd3 S3 89.97(8) . . ?
S2 Pd3 S1 79.56(8) . . ?
S5 Pd3 S1 95.68(8) . . ?
S3 Pd3 S1 174.16(8) . . ?
S2 Pd3 Pd2 49.18(5) . 2 ?
S5 Pd3 Pd2 120.71(6) . 2 ?
S3 Pd3 Pd2 126.05(6) . 2 ?
S1 Pd3 Pd2 49.31(6) . 2 ?
N10 Pd4 N6 93.8(3) 2 . ?
N10 Pd4 S10 85.6(2) 2 2 ?
N6 Pd4 S10 177.6(2) . 2 ?
N10 Pd4 S6 178.3(2) 2 . ?
N6 Pd4 S6 84.8(2) . . ?
S10 Pd4 S6 95.80(7) 2 . ?
S10 Pd5 S8 174.36(7) . . ?
S10 Pd5 S9 92.37(7) . . ?
S8 Pd5 S9 82.00(7) . . ?
S10 Pd5 S7 89.12(7) . 2 ?
S8 Pd5 S7 96.33(7) . 2 ?
S9 Pd5 S7 168.95(7) . 2 ?
S10 Pd5 Pd6 91.49(5) . 2 ?
S8 Pd5 Pd6 91.18(5) . 2 ?
S9 Pd5 Pd6 121.79(5) . 2 ?
S7 Pd5 Pd6 47.19(5) 2 2 ?
S10 Pd5 Pd6 127.84(5) . . ?
S8 Pd5 Pd6 47.40(5) . . ?
S9 Pd5 Pd6 47.71(5) . . ?
S7 Pd5 Pd6 124.04(5) 2 . ?
Pd6 Pd5 Pd6 86.76(2) 2 . ?
S6 Pd6 S7 88.77(7) . . ?
S6 Pd6 S8 172.62(8) . . ?
S7 Pd6 S8 96.80(7) . . ?
S6 Pd6 S9 93.39(7) . . ?
S7 Pd6 S9 175.21(7) . . ?
S8 Pd6 S9 81.43(7) . . ?
S6 Pd6 Pd5 93.24(6) . 2 ?
S7 Pd6 Pd5 47.59(5) . 2 ?
S8 Pd6 Pd5 94.09(5) . 2 ?
S9 Pd6 Pd5 127.92(5) . 2 ?
S6 Pd6 Pd5 131.48(5) . . ?
S7 Pd6 Pd5 128.66(5) . . ?
S8 Pd6 Pd5 47.19(5) . . ?
S9 Pd6 Pd5 47.21(5) . . ?
Pd5 Pd6 Pd5 93.21(2) 2 . ?
C1 S1 Pd2 114.0(4) . 2 ?
C1 S1 Pd3 113.8(5) . . ?
Pd2 S1 Pd3 80.95(8) 2 . ?
C4 S2 Pd2 108.5(3) . 2 ?
C4 S2 Pd3 105.9(3) . . ?
Pd2 S2 Pd3 81.62(6) 2 . ?
C7 S3 Pd2 113.2(3) . . ?
C7 S3 Pd3 108.9(3) . . ?
Pd2 S3 Pd3 93.04(8) . . ?
C10 S4 Pd1 95.9(3) . . ?
C10 S4 Pd2 103.9(3) . . ?
Pd1 S4 Pd2 111.92(9) . . ?
C13 S5 Pd1 98.0(4) . . ?
C13 S5 Pd3 108.0(4) . . ?
Pd1 S5 Pd3 111.01(9) . . ?
C16 S6 Pd4 92.7(3) . . ?
C16 S6 Pd6 100.6(3) . . ?
Pd4 S6 Pd6 117.32(9) . . ?
C19 S7 Pd6 108.4(3) . . ?
C19 S7 Pd5 110.7(3) . 2 ?
Pd6 S7 Pd5 85.22(6) . 2 ?
C22 S8 Pd5 108.5(3) . . ?
C22 S8 Pd6 101.6(3) . . ?
Pd5 S8 Pd6 85.41(6) . . ?
C25 S9 Pd5 107.5(3) . . ?
C25 S9 Pd6 106.6(3) . . ?
Pd5 S9 Pd6 85.08(7) . . ?
C28 S10 Pd4 97.1(3) . 2 ?
C28 S10 Pd5 103.7(3) . . ?
Pd4 S10 Pd5 117.54(9) 2 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.133
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.248
_database_code_depnum_ccdc_archive 'CCDC 935799'