# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2000
# CCDC Number: 440/173


data_Nil 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32 H28 N4 Ni O2 S4' 
_chemical_formula_weight          687.53 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Ni'  'Ni'   0.3393   1.1124 
 '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                    10.778(2) 
_cell_length_b                    11.882(2) 
_cell_length_c                    13.830(2) 
_cell_angle_alpha                 81.079(13) 
_cell_angle_beta                  89.136(14) 
_cell_angle_gamma                 64.835(14) 
_cell_volume                      1581.1(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used      27
_cell_measurement_theta_min        4.79
_cell_measurement_theta_max       12.50


_exptl_crystal_description       'block                 '
_exptl_crystal_colour            'black                 '
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.444 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              712 
_exptl_absorpt_coefficient_mu     0.914 
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.3344
_exptl_absorpt_correction_T_max  0.8640

 
_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       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_standards_number            3
_diffrn_standards_interval_count   97
_diffrn_standards_decay_%         7.49
_diffrn_reflns_number             5742 
_diffrn_reflns_av_R_equivalents   0.0342 
_diffrn_reflns_av_sigmaI/netI     0.0393 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.92 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4996 
_reflns_number_observed           4111 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection      'Siemens XSCANS'
_computing_cell_refinement      'Siemens XSCANS'
_computing_data_reduction       'Siemens SHELXTL'
_computing_structure_solution   'Siemens SHELXTL'
_computing_structure_refinement 'Siemens SHELXTL'
_computing_molecular_graphics   'Siemens SHELXTL'
_computing_publication_material 'Siemens SHELXTL'
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1001P)^2^+0.7121P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4996 
_refine_ls_number_parameters      388 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0639 
_refine_ls_R_factor_obs           0.0520 
_refine_ls_wR_factor_all          0.1596 
_refine_ls_wR_factor_obs          0.1477 
_refine_ls_goodness_of_fit_all    1.071 
_refine_ls_goodness_of_fit_obs    1.101 
_refine_ls_restrained_S_all       1.071 
_refine_ls_restrained_S_obs       1.101 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Ni1 Ni 0.34595(4) 0.66823(4) 0.14886(3) 0.0371(2) Uani 1 d . . 
S1 S 0.3030(2) 0.46499(11) -0.09429(10) 0.0717(4) Uani 1 d . . 
S2 S 0.33502(12) 0.50657(9) 0.10489(8) 0.0557(3) Uani 1 d . . 
S3 S 0.37428(11) 0.57879(9) 0.30064(7) 0.0485(3) Uani 1 d . . 
S4 S 0.39498(14) 0.68899(12) 0.47288(8) 0.0626(3) Uani 1 d . . 
O1 O 0.1331(3) 1.1167(3) -0.0154(2) 0.0570(7) Uani 1 d . . 
O2 O 0.3698(3) 1.1080(3) 0.0512(2) 0.0525(7) Uani 1 d . . 
N1 N 0.2711(3) 0.6863(3) -0.0543(2) 0.0428(7) Uani 1 d . . 
N2 N 0.2704(3) 0.7542(3) 0.0202(2) 0.0369(6) Uani 1 d . . 
N3 N 0.3988(3) 0.7895(3) 0.1914(2) 0.0350(6) Uani 1 d . . 
N4 N 0.4039(3) 0.7941(3) 0.2923(2) 0.0409(7) Uani 1 d . . 
C1 C 0.2999(4) 0.5704(4) -0.0184(3) 0.0463(9) Uani 1 d . . 
C2 C 0.1986(3) 0.8759(3) 0.0005(3) 0.0373(7) Uani 1 d . . 
H2A H 0.2005(3) 0.9184(3) 0.0512(3) 0.045 Uiso 1 calc R . 
C3 C 0.1159(3) 0.9574(3) -0.0867(3) 0.0381(8) Uani 1 d . . 
C4 C 0.0608(4) 0.9217(4) -0.1606(3) 0.0498(9) Uani 1 d . . 
H4B H 0.0774(4) 0.8376(4) -0.1569(3) 0.060 Uiso 1 calc R . 
C5 C -0.0178(4) 1.0088(5) -0.2390(3) 0.0609(12) Uani 1 d . . 
H5A H -0.0555(4) 0.9840(5) -0.2870(3) 0.073 Uiso 1 calc R . 
C6 C -0.0401(4) 1.1334(5) -0.2458(3) 0.0592(12) Uani 1 d . . 
H6A H -0.0896(4) 1.1913(5) -0.3003(3) 0.071 Uiso 1 calc R . 
C7 C 0.0092(4) 1.1729(4) -0.1739(3) 0.0504(10) Uani 1 d . . 
H7A H -0.0085(4) 1.2573(4) -0.1785(3) 0.061 Uiso 1 calc R . 
C8 C 0.0859(3) 1.0859(4) -0.0939(3) 0.0417(8) Uani 1 d . . 
C9 C 0.1500(4) 1.2300(4) -0.0238(4) 0.0572(11) Uani 1 d . . 
H9A H 0.0623(4) 1.3018(4) -0.0223(4) 0.069 Uiso 1 calc R . 
H9B H 0.1918(4) 1.2438(4) -0.0844(4) 0.069 Uiso 1 calc R . 
C10 C 0.2416(4) 1.2110(4) 0.0625(4) 0.0568(11) Uani 1 d . . 
H10A H 0.2545(4) 1.2865(4) 0.0648(4) 0.068 Uiso 1 calc R . 
H10B H 0.2021(4) 1.1915(4) 0.1227(4) 0.068 Uiso 1 calc R . 
C11 C 0.4653(4) 1.0611(4) 0.1295(3) 0.0435(8) Uani 1 d . . 
C12 C 0.5217(5) 1.1355(4) 0.1626(4) 0.0585(11) Uani 1 d . . 
H12A H 0.4911(5) 1.2198(4) 0.1348(4) 0.070 Uiso 1 calc R . 
C13 C 0.6234(5) 1.0823(5) 0.2369(4) 0.0613(12) Uani 1 d . . 
H13A H 0.6604(5) 1.1318(5) 0.2597(4) 0.074 Uiso 1 calc R . 
C14 C 0.6709(4) 0.9572(5) 0.2780(4) 0.0581(11) Uani 1 d . . 
H14A H 0.7412(4) 0.9219(5) 0.3270(4) 0.070 Uiso 1 calc R . 
C15 C 0.6135(4) 0.8847(4) 0.2459(3) 0.0481(9) Uani 1 d . . 
H15A H 0.6458(4) 0.8001(4) 0.2735(3) 0.058 Uiso 1 calc R . 
C16 C 0.5076(3) 0.9364(3) 0.1726(3) 0.0388(8) Uani 1 d . . 
C17 C 0.4444(3) 0.8606(3) 0.1371(3) 0.0382(8) Uani 1 d . . 
H17A H 0.4369(3) 0.8645(3) 0.0696(3) 0.046 Uiso 1 calc R . 
C18 C 0.3922(4) 0.7008(3) 0.3455(3) 0.0402(8) Uani 1 d . . 
C19 C 0.2471(7) 0.5635(5) -0.2133(4) 0.082(2) Uani 1 d . . 
H19A H 0.1867(7) 0.6492(5) -0.2055(4) 0.098 Uiso 1 calc R . 
H19B H 0.3260(7) 0.5647(5) -0.2475(4) 0.098 Uiso 1 calc R . 
C20 C 0.1729(5) 0.5127(4) -0.2718(3) 0.0555(11) Uani 1 d . . 
C21 C 0.2281(6) 0.4647(5) -0.3539(4) 0.081(2) Uani 1 d . . 
H21A H 0.3107(6) 0.4653(5) -0.3738(4) 0.097 Uiso 1 calc R . 
C22 C 0.1615(10) 0.4145(6) -0.4085(6) 0.116(3) Uani 1 d . . 
H22A H 0.2003(10) 0.3794(6) -0.4634(6) 0.140 Uiso 1 calc R . 
C23 C 0.0412(14) 0.4180(8) -0.3802(9) 0.143(5) Uani 1 d . . 
H23A H -0.0026(14) 0.3845(8) -0.4168(9) 0.172 Uiso 1 calc R . 
C24 C -0.0197(9) 0.4671(9) -0.3020(8) 0.128(4) Uani 1 d . . 
H24A H -0.1046(9) 0.4695(9) -0.2853(8) 0.154 Uiso 1 calc R . 
C25 C 0.0478(7) 0.5143(6) -0.2464(5) 0.091(2) Uani 1 d . . 
H25A H 0.0080(7) 0.5476(6) -0.1912(5) 0.110 Uiso 1 calc R . 
C26 C 0.4320(5) 0.8202(4) 0.4917(3) 0.0596(11) Uani 1 d . . 
H26A H 0.4637(5) 0.8064(4) 0.5596(3) 0.072 Uiso 1 calc R . 
H26B H 0.5073(5) 0.8186(4) 0.4516(3) 0.072 Uiso 1 calc R . 
C27 C 0.3160(4) 0.9493(4) 0.4688(3) 0.0523(10) Uani 1 d . . 
C28 C 0.1934(5) 0.9814(5) 0.5137(3) 0.0609(11) Uani 1 d . . 
H28A H 0.1809(5) 0.9204(5) 0.5582(3) 0.073 Uiso 1 calc R . 
C29 C 0.0885(5) 1.1017(6) 0.4942(4) 0.0734(14) Uani 1 d . . 
H29A H 0.0067(5) 1.1211(6) 0.5256(4) 0.088 Uiso 1 calc R . 
C30 C 0.1057(6) 1.1924(5) 0.4283(4) 0.0761(15) Uani 1 d . . 
H30A H 0.0351(6) 1.2733(5) 0.4145(4) 0.091 Uiso 1 calc R . 
C31 C 0.2263(6) 1.1639(6) 0.3831(5) 0.083(2) Uani 1 d . . 
H31A H 0.2384(6) 1.2256(6) 0.3392(5) 0.100 Uiso 1 calc R . 
C32 C 0.3311(5) 1.0423(5) 0.4027(4) 0.0708(13) Uani 1 d . . 
H32A H 0.4126(5) 1.0233(5) 0.3710(4) 0.085 Uiso 1 calc R . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ni1 0.0514(3) 0.0273(3) 0.0321(3) 0.0020(2) -0.0098(2) -0.0182(2) 
S1 0.1299(11) 0.0423(6) 0.0501(7) -0.0098(5) -0.0141(7) -0.0423(6) 
S2 0.0921(8) 0.0335(5) 0.0455(6) 0.0026(4) -0.0171(5) -0.0329(5) 
S3 0.0721(6) 0.0370(5) 0.0363(5) 0.0084(4) -0.0141(4) -0.0276(4) 
S4 0.1012(9) 0.0582(7) 0.0299(5) 0.0021(5) -0.0038(5) -0.0383(6) 
O1 0.085(2) 0.044(2) 0.045(2) 0.0049(13) -0.0139(14) -0.0339(14) 
O2 0.070(2) 0.043(2) 0.038(2) -0.0006(13) -0.0013(13) -0.0198(13) 
N1 0.058(2) 0.037(2) 0.033(2) -0.0069(14) -0.0050(13) -0.0197(13) 
N2 0.0460(15) 0.0302(15) 0.035(2) -0.0045(13) -0.0037(12) -0.0169(12) 
N3 0.048(2) 0.0309(15) 0.0269(15) -0.0031(12) -0.0025(12) -0.0176(12) 
N4 0.054(2) 0.041(2) 0.030(2) -0.0060(14) -0.0016(13) -0.0226(13) 
C1 0.058(2) 0.038(2) 0.045(2) -0.010(2) -0.009(2) -0.020(2) 
C2 0.047(2) 0.035(2) 0.029(2) -0.0031(15) -0.0024(14) -0.0176(14) 
C3 0.040(2) 0.038(2) 0.028(2) -0.0013(15) 0.0014(14) -0.0104(14) 
C4 0.052(2) 0.048(2) 0.040(2) -0.005(2) -0.006(2) -0.013(2) 
C5 0.056(2) 0.077(3) 0.037(2) -0.007(2) -0.011(2) -0.017(2) 
C6 0.051(2) 0.067(3) 0.037(2) 0.006(2) -0.006(2) -0.008(2) 
C7 0.054(2) 0.039(2) 0.043(2) 0.009(2) 0.001(2) -0.011(2) 
C8 0.045(2) 0.039(2) 0.037(2) 0.001(2) 0.0008(15) -0.0157(15) 
C9 0.071(3) 0.028(2) 0.065(3) 0.001(2) -0.003(2) -0.017(2) 
C10 0.070(3) 0.040(2) 0.060(3) -0.011(2) 0.002(2) -0.022(2) 
C11 0.056(2) 0.044(2) 0.038(2) -0.013(2) 0.009(2) -0.027(2) 
C12 0.075(3) 0.051(2) 0.063(3) -0.017(2) 0.019(2) -0.038(2) 
C13 0.066(3) 0.082(3) 0.061(3) -0.032(3) 0.016(2) -0.049(2) 
C14 0.049(2) 0.077(3) 0.057(3) -0.024(2) 0.004(2) -0.031(2) 
C15 0.046(2) 0.052(2) 0.047(2) -0.013(2) 0.000(2) -0.020(2) 
C16 0.047(2) 0.040(2) 0.035(2) -0.010(2) 0.0078(15) -0.0228(15) 
C17 0.046(2) 0.035(2) 0.034(2) -0.006(2) -0.0014(15) -0.0174(14) 
C18 0.049(2) 0.035(2) 0.034(2) 0.002(2) -0.0075(15) -0.0166(15) 
C19 0.145(5) 0.063(3) 0.049(3) -0.006(2) -0.016(3) -0.056(3) 
C20 0.079(3) 0.037(2) 0.046(2) -0.001(2) -0.012(2) -0.022(2) 
C21 0.097(4) 0.058(3) 0.054(3) -0.005(3) -0.025(3) -0.002(3) 
C22 0.177(7) 0.059(4) 0.073(4) -0.013(3) -0.060(5) -0.009(4) 
C23 0.221(12) 0.078(5) 0.128(8) 0.048(5) -0.121(9) -0.078(7) 
C24 0.132(6) 0.121(7) 0.140(8) 0.072(6) -0.069(6) -0.091(6) 
C25 0.107(4) 0.074(4) 0.078(4) 0.025(3) -0.009(3) -0.037(3) 
C26 0.079(3) 0.064(3) 0.041(2) -0.013(2) -0.011(2) -0.033(2) 
C27 0.067(2) 0.064(3) 0.036(2) -0.018(2) -0.001(2) -0.034(2) 
C28 0.073(3) 0.078(3) 0.040(2) -0.011(2) 0.000(2) -0.040(2) 
C29 0.064(3) 0.094(4) 0.063(3) -0.026(3) 0.004(2) -0.031(3) 
C30 0.084(3) 0.072(3) 0.063(3) -0.026(3) 0.001(3) -0.019(3) 
C31 0.112(4) 0.067(3) 0.071(4) -0.016(3) 0.021(3) -0.038(3) 
C32 0.085(3) 0.064(3) 0.068(3) -0.021(3) 0.025(3) -0.034(3) 
 
_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 
Ni1 N2 1.910(3) . ? 
Ni1 N3 1.928(3) . ? 
Ni1 S2 2.1518(11) . ? 
Ni1 S3 2.1634(11) . ? 
S1 C1 1.743(4) . ? 
S1 C19 1.810(5) . ? 
S2 C1 1.732(4) . ? 
S3 C18 1.744(4) . ? 
S4 C18 1.745(4) . ? 
S4 C26 1.821(4) . ? 
O1 C8 1.367(5) . ? 
O1 C9 1.421(5) . ? 
O2 C11 1.378(5) . ? 
O2 C10 1.431(5) . ? 
N1 C1 1.292(5) . ? 
N1 N2 1.402(4) . ? 
N2 C2 1.303(5) . ? 
N3 C17 1.290(4) . ? 
N3 N4 1.408(4) . ? 
N4 C18 1.285(5) . ? 
C2 C3 1.457(5) . ? 
C3 C4 1.394(5) . ? 
C3 C8 1.407(5) . ? 
C4 C5 1.378(6) . ? 
C5 C6 1.384(7) . ? 
C6 C7 1.365(6) . ? 
C7 C8 1.386(5) . ? 
C9 C10 1.487(6) . ? 
C11 C16 1.385(5) . ? 
C11 C12 1.396(6) . ? 
C12 C13 1.379(7) . ? 
C13 C14 1.376(7) . ? 
C14 C15 1.379(6) . ? 
C15 C16 1.398(5) . ? 
C16 C17 1.478(5) . ? 
C19 C20 1.496(6) . ? 
C20 C21 1.364(7) . ? 
C20 C25 1.381(8) . ? 
C21 C22 1.401(10) . ? 
C22 C23 1.334(14) . ? 
C23 C24 1.338(15) . ? 
C24 C25 1.391(11) . ? 
C26 C27 1.499(6) . ? 
C27 C28 1.377(6) . ? 
C27 C32 1.385(7) . ? 
C28 C29 1.382(7) . ? 
C29 C30 1.374(8) . ? 
C30 C31 1.364(8) . ? 
C31 C32 1.392(8) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
N2 Ni1 N3 99.66(12) . . ? 
N2 Ni1 S2 86.16(9) . . ? 
N3 Ni1 S2 167.30(9) . . ? 
N2 Ni1 S3 164.32(9) . . ? 
N3 Ni1 S3 87.26(9) . . ? 
S2 Ni1 S3 89.99(4) . . ? 
C1 S1 C19 103.1(2) . . ? 
C1 S2 Ni1 95.24(13) . . ? 
C18 S3 Ni1 94.56(12) . . ? 
C18 S4 C26 102.3(2) . . ? 
C8 O1 C9 121.0(3) . . ? 
C11 O2 C10 117.2(3) . . ? 
C1 N1 N2 110.8(3) . . ? 
C2 N2 N1 116.3(3) . . ? 
C2 N2 Ni1 122.5(2) . . ? 
N1 N2 Ni1 120.5(2) . . ? 
C17 N3 N4 114.6(3) . . ? 
C17 N3 Ni1 126.2(2) . . ? 
N4 N3 Ni1 118.8(2) . . ? 
C18 N4 N3 112.6(3) . . ? 
N1 C1 S2 124.7(3) . . ? 
N1 C1 S1 120.7(3) . . ? 
S2 C1 S1 114.5(2) . . ? 
N2 C2 C3 131.5(3) . . ? 
C4 C3 C8 117.7(3) . . ? 
C4 C3 C2 126.9(3) . . ? 
C8 C3 C2 115.4(3) . . ? 
C5 C4 C3 121.2(4) . . ? 
C4 C5 C6 119.5(4) . . ? 
C7 C6 C5 121.1(4) . . ? 
C6 C7 C8 119.4(4) . . ? 
O1 C8 C7 123.9(4) . . ? 
O1 C8 C3 115.0(3) . . ? 
C7 C8 C3 121.1(4) . . ? 
O1 C9 C10 104.8(3) . . ? 
O2 C10 C9 106.6(4) . . ? 
O2 C11 C16 118.1(3) . . ? 
O2 C11 C12 121.2(4) . . ? 
C16 C11 C12 120.6(4) . . ? 
C13 C12 C11 119.2(4) . . ? 
C14 C13 C12 121.1(4) . . ? 
C13 C14 C15 119.4(4) . . ? 
C14 C15 C16 121.0(4) . . ? 
C11 C16 C15 118.5(3) . . ? 
C11 C16 C17 119.4(3) . . ? 
C15 C16 C17 122.0(3) . . ? 
N3 C17 C16 125.8(3) . . ? 
N4 C18 S3 125.0(3) . . ? 
N4 C18 S4 119.9(3) . . ? 
S3 C18 S4 115.1(2) . . ? 
C20 C19 S1 109.4(4) . . ? 
C21 C20 C25 118.1(5) . . ? 
C21 C20 C19 119.7(5) . . ? 
C25 C20 C19 122.2(5) . . ? 
C20 C21 C22 120.5(7) . . ? 
C23 C22 C21 118.7(8) . . ? 
C22 C23 C24 123.4(8) . . ? 
C23 C24 C25 118.0(9) . . ? 
C20 C25 C24 121.2(8) . . ? 
C27 C26 S4 116.6(3) . . ? 
C28 C27 C32 117.6(4) . . ? 
C28 C27 C26 122.2(4) . . ? 
C32 C27 C26 120.2(4) . . ? 
C27 C28 C29 121.8(5) . . ? 
C30 C29 C28 119.6(5) . . ? 
C31 C30 C29 120.1(5) . . ? 
C30 C31 C32 119.9(5) . . ? 
C27 C32 C31 121.0(5) . . ? 
 
_refine_diff_density_max    0.546 
_refine_diff_density_min   -0.711 
_refine_diff_density_rms    0.077 
#============================================================================





#============================================================================

data_PdL
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32 H28 N4 O2 Pd S4' 
_chemical_formula_weight          735.22 
_chemical_melting_point           ? 
_chemical_compound_source         'see text' 
 
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' 
 
_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                    10.7838(6) 
_cell_length_b                    11.1477(6) 
_cell_length_c                    14.6503(8) 
_cell_angle_alpha                 81.720(1) 
_cell_angle_beta                  84.405(1) 
_cell_angle_gamma                 66.350(1) 
_cell_volume                      1594.9(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     7135
_cell_measurement_theta_min       2.01  
_cell_measurement_theta_max       29.464
 
_exptl_crystal_description        'hexagonal plates'
_exptl_crystal_colour             'orange'
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.531 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              748 
_exptl_absorpt_coefficient_mu     0.880 
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.7338
_exptl_absorpt_correction_T_max   0.8944
 
_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        'Siemens SMART CCD System'
_diffrn_measurement_method        'frames \w scans'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10378 
_diffrn_reflns_av_R_equivalents   0.0145 
_diffrn_reflns_av_sigmaI/netI     0.0318 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.01 
_diffrn_reflns_theta_max          29.46 
_reflns_number_total              7345 
_reflns_number_observed           6238 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'SMART (Siemens, 1996)' 
_computing_cell_refinement        'SAINT (Siemens, 1996)' 
_computing_data_reduction         'SAINT (Siemens, 1996)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXTL (Siemens, 1996)' 
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'  
_computing_publication_material   'SHELXTL (Siemens, 1996)'  
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating R-factor obs 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 w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.8562P] 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     
; 
riding models
;
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0003(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7345 
_refine_ls_number_parameters      443 
_refine_ls_number_restraints      17 
_refine_ls_R_factor_all           0.0458 
_refine_ls_R_factor_obs           0.0354 
_refine_ls_wR_factor_all          0.0861 
_refine_ls_wR_factor_obs          0.0806 
_refine_ls_goodness_of_fit_all    1.037 
_refine_ls_goodness_of_fit_obs    1.059 
_refine_ls_restrained_S_all       1.036 
_refine_ls_restrained_S_obs       1.058 
_refine_ls_shift/esd_max          -0.003 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Pd1 Pd 0.02271(2) 0.35990(2) 0.396688(14) 0.04629(8) Uani 1 d . 1 
S1 S -0.17390(7) 0.51258(7) 0.44631(6) 0.0610(2) Uani 1 d . 1 
S2 S 0.01420(8) 0.48503(7) 0.25907(6) 0.0619(2) Uani 1 d . 1 
S3 S -0.32914(8) 0.51247(7) 0.62016(6) 0.0653(2) Uani 1 d . 1 
S4 S 0.14534(10) 0.39543(10) 0.08383(6) 0.0786(3) Uani 1 d . 1 
O1 O 0.2281(2) -0.1276(2) 0.53280(14) 0.0644(5) Uani 1 d . 1 
O2 O 0.4533(2) -0.0988(2) 0.45551(14) 0.0642(5) Uani 1 d . 1 
N1 N -0.0014(2) 0.2494(2) 0.51892(15) 0.0457(5) Uani 1 d . 1 
N2 N 0.2068(2) 0.2364(2) 0.33950(15) 0.0458(5) Uani 1 d . 1 
N3 N -0.1055(2) 0.3091(2) 0.5830(2) 0.0507(5) Uani 1 d . 1 
N4 N 0.2250(2) 0.2503(2) 0.24219(15) 0.0517(5) Uani 1 d . 1 
C1 C 0.0632(2) 0.1231(2) 0.5365(2) 0.0459(6) Uani 1 d . 1 
H1 H 0.1286(2) 0.0853(2) 0.4913(2) 0.055 Uiso 1 calc R 1 
C2 C 0.0527(2) 0.0291(2) 0.6135(2) 0.0458(6) Uani 1 d . 1 
C3 C -0.0371(3) 0.0556(3) 0.6900(2) 0.0687(9) Uani 1 d . 1 
H3 H -0.1009(3) 0.1410(3) 0.6938(2) 0.082 Uiso 1 calc R 1 
C4 C -0.0333(4) -0.0424(3) 0.7604(3) 0.0793(11) Uani 1 d . 1 
H4 H -0.0948(4) -0.0225(3) 0.8106(3) 0.095 Uiso 1 calc R 1 
C5 C 0.0598(3) -0.1682(3) 0.7566(2) 0.0641(8) Uani 1 d . 1 
H5 H 0.0618(3) -0.2335(3) 0.8045(2) 0.077 Uiso 1 calc R 1 
C6 C 0.1503(3) -0.1989(3) 0.6830(2) 0.0573(7) Uani 1 d . 1 
H6 H 0.2142(3) -0.2846(3) 0.6811(2) 0.069 Uiso 1 calc R 1 
C7 C 0.1467(3) -0.1020(2) 0.6108(2) 0.0485(6) Uani 1 d . 1 
C8 C 0.3531(3) -0.2377(2) 0.5365(2) 0.0549(7) Uani 1 d . 1 
H8A H 0.3386(3) -0.3182(2) 0.5365(2) 0.066 Uiso 1 calc R 1 
H8B H 0.3983(3) -0.2442(2) 0.5922(2) 0.066 Uiso 1 calc R 1 
C9 C 0.4369(3) -0.2180(3) 0.4532(2) 0.0614(7) Uani 1 d . 1 
H9A H 0.5246(3) -0.2911(3) 0.4531(2) 0.074 Uiso 1 calc R 1 
H9B H 0.3923(3) -0.2136(3) 0.3977(2) 0.074 Uiso 1 calc R 1 
C10 C 0.5131(3) -0.0544(3) 0.3783(2) 0.0530(6) Uani 1 d . 1 
C11 C 0.6388(3) -0.1320(3) 0.3417(2) 0.0698(9) Uani 1 d . 1 
H11 H 0.6809(3) -0.2201(3) 0.3651(2) 0.084 Uiso 1 calc R 1 
C12 C 0.7006(3) -0.0791(4) 0.2714(2) 0.0736(9) Uani 1 d . 1 
H12 H 0.7848(3) -0.1313(4) 0.2468(2) 0.088 Uiso 1 calc R 1 
C13 C 0.6380(3) 0.0527(4) 0.2365(2) 0.0689(8) Uani 1 d . 1 
H13 H 0.6812(3) 0.0895(4) 0.1898(2) 0.083 Uiso 1 calc R 1 
C14 C 0.5121(3) 0.1283(3) 0.2711(2) 0.0592(7) Uani 1 d . 1 
H14 H 0.4706(3) 0.2163(3) 0.2472(2) 0.071 Uiso 1 calc R 1 
C15 C 0.4452(2) 0.0760(3) 0.3413(2) 0.0467(6) Uani 1 d . 1 
C16 C 0.3115(3) 0.1527(2) 0.3821(2) 0.0472(6) Uani 1 d . 1 
H16 H 0.3013(3) 0.1394(2) 0.4460(2) 0.057 Uiso 1 calc R 1 
C17 C 0.1396(3) 0.3603(3) 0.2046(2) 0.0549(7) Uani 1 d . 1 
C18 C 0.2930(4) 0.2568(4) 0.0470(2) 0.0798(10) Uani 1 d D 1 
H18A H 0.3231(4) 0.2852(4) -0.0136(2) 0.096 Uiso 1 calc R 1 
H18B H 0.3644(4) 0.2399(4) 0.0886(2) 0.096 Uiso 1 calc R 1 
C19 C 0.2830(28) 0.1268(19) 0.0415(19) 0.077(6) Uani 0.55 d PD 1 
C20 C 0.3657(28) 0.0139(27) 0.0920(19) 0.084(5) Uani 0.55 d PD 1 
H20 H 0.4317(28) 0.0159(27) 0.1274(19) 0.101 Uiso 0.55 calc PR 1 
C21 C 0.3496(35) -0.1055(23) 0.0897(17) 0.118(8) Uani 0.55 d PD 1 
H21 H 0.4057(35) -0.1817(23) 0.1240(17) 0.141 Uiso 0.55 calc PR 1 
C22 C 0.2514(25) -0.1115(27) 0.0372(15) 0.134(10) Uani 0.55 d PD 1 
H22A H 0.2412(25) -0.1901(27) 0.0355(15) 0.161 Uiso 0.55 calc PR 1 
C23 C 0.1693(36) 0.0060(37) -0.0128(20) 0.135(12) Uani 0.55 d PD 1 
H23 H 0.1040(36) 0.0045(37) -0.0492(20) 0.162 Uiso 0.55 calc PR 1 
C24 C 0.1819(37) 0.1267(33) -0.0100(25) 0.108(8) Uani 0.55 d PD 1 
H24 H 0.1237(37) 0.2042(33) -0.0420(25) 0.130 Uiso 0.55 calc PR 1 
C25 C -0.1861(3) 0.4270(2) 0.5525(2) 0.0516(6) Uani 1 d . 1 
C26 C -0.3167(3) 0.3976(3) 0.7232(2) 0.0649(8) Uani 1 d . 1 
H26A H -0.3069(3) 0.3129(3) 0.7067(2) 0.078 Uiso 1 calc R 1 
H26B H -0.2383(3) 0.3848(3) 0.7568(2) 0.078 Uiso 1 calc R 1 
C27 C -0.4445(3) 0.4547(3) 0.7821(2) 0.0565(7) Uani 1 d . 1 
C28 C -0.4506(4) 0.5313(3) 0.8486(2) 0.0737(9) Uani 1 d . 1 
H28 H -0.3744(4) 0.5466(3) 0.8579(2) 0.088 Uiso 1 calc R 1 
C29 C -0.5657(5) 0.5859(4) 0.9016(3) 0.0954(13) Uani 1 d . 1 
H29 H -0.5676(5) 0.6384(4) 0.9461(3) 0.115 Uiso 1 calc R 1 
C30 C -0.6769(5) 0.5637(4) 0.8895(3) 0.0958(15) Uani 1 d . 1 
H30 H -0.7551(5) 0.6005(4) 0.9262(3) 0.115 Uiso 1 calc R 1 
C31 C -0.6758(4) 0.4891(5) 0.8249(3) 0.0986(14) Uani 1 d . 1 
H31A H -0.7527(4) 0.4741(5) 0.8171(3) 0.118 Uiso 1 calc R 1 
C32 C -0.5582(4) 0.4339(4) 0.7692(3) 0.0829(10) Uani 1 d . 1 
H32 H -0.5575(4) 0.3833(4) 0.7238(3) 0.099 Uiso 1 calc R 1 
C19A C 0.2563(34) 0.1429(24) 0.0363(24) 0.076(7) Uani 0.45 d PD 2 
C20A C 0.3380(34) 0.0178(49) 0.0743(24) 0.097(9) Uani 0.45 d PD 2 
H20A H 0.4049(34) 0.0086(49) 0.1135(24) 0.117 Uiso 0.45 calc PR 2 
C21A C 0.3234(42) -0.0945(38) 0.0558(21) 0.120(12) Uani 0.45 d PD 2 
H21A H 0.3785(42) -0.1793(38) 0.0798(21) 0.144 Uiso 0.45 calc PR 2 
C22A C 0.2224(32) -0.0689(32) 0.0001(19) 0.127(11) Uani 0.45 d PD 2 
H22A H 0.2110(32) -0.1428(32) -0.0133(19) 0.153 Uiso 0.45 calc PR 2 
C23A C 0.1352(47) 0.0466(47) -0.0392(27) 0.139(14) Uani 0.45 d PD 2 
H23A H 0.0650(47) 0.0530(47) -0.0743(27) 0.167 Uiso 0.45 calc PR 2 
C24A C 0.1577(41) 0.1555(41) -0.0236(31) 0.111(10) Uani 0.45 d PD 2 
H24A H 0.1066(41) 0.2381(41) -0.0534(31) 0.133 Uiso 0.45 calc PR 2 
 
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 
Pd1 0.03964(11) 0.03192(10) 0.05621(13) 0.00516(8) -0.00436(8)
-0.00543(7) 
S1 0.0495(4) 0.0361(3) 0.0745(5) 0.0066(3) 0.0010(3) 0.0019(3) 
S2 0.0544(4) 0.0448(4) 0.0700(5) 0.0183(3) -0.0091(3) -0.0091(3) 
S3 0.0542(4) 0.0420(4) 0.0761(5) -0.0044(3) 0.0096(4) 0.0019(3) 
S4 0.0827(6) 0.0854(6) 0.0537(5) 0.0217(4) -0.0159(4) -0.0254(5) 
O1 0.0584(12) 0.0422(10) 0.0645(12) 0.0045(9) 0.0069(10) 0.0039(9) 
O2 0.0769(14) 0.0436(10) 0.0601(12) -0.0032(9) 0.0091(10) -0.0148(10) 
N1 0.0410(11) 0.0322(10) 0.0534(12) -0.0004(9) 0.0005(9) -0.0057(8) 
N2 0.0428(11) 0.0387(10) 0.0473(12) 0.0050(9) -0.0053(9) -0.0095(9) 
N3 0.0457(11) 0.0345(10) 0.0601(14) -0.0046(9) 0.0023(10) -0.0048(9) 
N4 0.0490(12) 0.0517(12) 0.0453(12) 0.0064(10) -0.0079(9) -0.0131(10) 
C1 0.0382(12) 0.0356(12) 0.0537(14) 0.0000(10) -0.0004(10) -0.0060(9) 
C2 0.0394(12) 0.0359(12) 0.0542(15) 0.0011(10) -0.0026(11) -0.0087(10) 
C3 0.060(2) 0.0440(15) 0.077(2) 0.0048(14) 0.017(2) -0.0028(13) 
C4 0.072(2) 0.063(2) 0.075(2) 0.008(2) 0.025(2) -0.010(2) 
C5 0.066(2) 0.050(2) 0.069(2) 0.0153(14) -0.0008(15) -0.0236(14) 
C6 0.054(2) 0.0374(13) 0.071(2) 0.0087(12) -0.0065(14) -0.0125(11) 
C7 0.0413(13) 0.0392(13) 0.058(2) 0.0005(11) -0.0009(11) -0.0103(10) 
C8 0.0481(14) 0.0313(12) 0.072(2) -0.0020(12) -0.0020(13) -0.0037(10) 
C9 0.057(2) 0.0412(14) 0.076(2) -0.0163(13) 0.0059(14) -0.0068(12) 
C10 0.0463(14) 0.0495(14) 0.0505(15) 0.0002(12) 0.0009(11) -0.0083(11) 
C11 0.057(2) 0.057(2) 0.068(2) -0.0017(15) 0.0036(15) 0.0026(14) 
C12 0.046(2) 0.084(2) 0.075(2) -0.016(2) 0.0083(15) -0.009(2) 
C13 0.055(2) 0.084(2) 0.064(2) -0.005(2) 0.0094(14) -0.026(2) 
C14 0.051(2) 0.063(2) 0.057(2) 0.0053(13) -0.0013(13) -0.0201(14) 
C15 0.0404(12) 0.0462(13) 0.0445(13) 0.0016(10) -0.0037(10) -0.0094(10)     
C16 0.0445(13) 0.0399(12) 0.0474(14) 0.0047(10) -0.0035(11) -0.0092(10)     
C17 0.0493(15) 0.057(2) 0.056(2) 0.0117(13) -0.0108(12) -0.0218(13) 
C18 0.080(2) 0.105(3) 0.053(2) 0.006(2) 0.005(2) -0.043(2) 
C19 0.069(11) 0.117(14) 0.052(8) -0.030(8) 0.017(7) -0.043(9) 
C20 0.084(10) 0.074(7) 0.091(10) -0.022(6) 0.015(7) -0.029(6) 
C21 0.141(16) 0.089(10) 0.125(19) -0.055(10) 0.068(14) -0.050(9) 
C22 0.144(19) 0.148(19) 0.154(22) -0.089(16) 0.090(17) -0.099(17) 
C23 0.122(22) 0.219(30) 0.110(21) -0.108(23) 0.044(15) -0.097(21) 
C24 0.106(15) 0.160(14) 0.062(8) -0.033(9) 0.012(8) -0.053(10) 
C25 0.0446(13) 0.0350(12) 0.069(2) -0.0064(12) -0.0011(12) -0.0090(10) 
C26 0.055(2) 0.050(2) 0.076(2) -0.0049(14) 0.0017(15) -0.0074(13) 
C27 0.052(2) 0.0453(14) 0.059(2) 0.0003(12) -0.0011(13) -0.0077(12) 
C28 0.081(2) 0.060(2) 0.075(2) -0.010(2) 0.003(2) -0.023(2) 
C29 0.105(3) 0.077(3) 0.077(3) -0.013(2) 0.020(2) -0.012(2) 
C30 0.080(3) 0.082(3) 0.073(3) 0.018(2) 0.022(2) 0.007(2) 
C31 0.055(2) 0.115(4) 0.112(3) 0.026(3) -0.012(2) -0.029(2) 
C32 0.066(2) 0.097(3) 0.085(3) -0.017(2) -0.004(2) -0.029(2) 
C19A 0.062(11) 0.106(12) 0.058(11) -0.013(8) 0.027(8) -0.037(8) 
C20A 0.079(13) 0.138(18) 0.080(13) -0.032(12) 0.022(11) -0.047(13) 
C21A 0.120(19) 0.131(18) 0.098(20) -0.035(14) 0.057(15) -0.044(13) 
C22A 0.159(24) 0.126(23) 0.100(17) -0.064(17) 0.074(15) -0.060(19) 
C23A 0.124(21) 0.247(36) 0.093(18) -0.062(16) 0.037(13) -0.117(24) 
C24A 0.089(12) 0.194(25) 0.087(17) -0.044(14) 0.017(11) -0.089(17) 
 
_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 2.079(2) . ? 
Pd1 N2 2.086(2) . ? 
Pd1 S1 2.2541(7) . ? 
Pd1 S2 2.2677(7) . ? 
S1 C25 1.727(3) . ? 
S2 C17 1.732(3) . ? 
S3 C25 1.750(3) . ? 
S3 C26 1.811(3) . ? 
S4 C17 1.757(3) . ? 
S4 C18 1.820(4) . ? 
O1 C7 1.362(3) . ? 
O1 C8 1.412(3) . ? 
O2 C10 1.376(3) . ? 
O2 C9 1.415(3) . ? 
N1 C1 1.296(3) . ? 
N1 N3 1.400(3) . ? 
N2 C16 1.288(3) . ? 
N2 N4 1.415(3) . ? 
N3 C25 1.294(3) . ? 
N4 C17 1.286(3) . ? 
C1 C2 1.453(3) . ? 
C2 C3 1.391(4) . ? 
C2 C7 1.409(3) . ? 
C3 C4 1.381(4) . ? 
C4 C5 1.364(4) . ? 
C5 C6 1.366(4) . ? 
C6 C7 1.390(4) . ? 
C8 C9 1.490(4) . ? 
C10 C11 1.387(4) . ? 
C10 C15 1.393(4) . ? 
C11 C12 1.364(5) . ? 
C12 C13 1.390(5) . ? 
C13 C14 1.372(4) . ? 
C14 C15 1.392(4) . ? 
C15 C16 1.468(3) . ? 
C18 C19 1.51(2) . ? 
C19 C20 1.37(3) . ? 
C19 C24 1.39(3) . ? 
C20 C21 1.41(4) . ? 
C21 C22 1.40(4) . ? 
C22 C23 1.40(4) . ? 
C23 C24 1.41(4) . ? 
C26 C27 1.507(4) . ? 
C27 C28 1.365(4) . ? 
C27 C32 1.371(5) . ? 
C28 C29 1.362(5) . ? 
C29 C30 1.351(7) . ? 
C30 C31 1.343(6) . ? 
C31 C32 1.403(6) . ? 
C19A C20A 1.38(4) . ? 
C19A C24A 1.40(4) . ? 
C20A C21A 1.39(5) . ? 
C21A C22A 1.34(4) . ? 
C22A C23A 1.34(4) . ? 
C23A C24A 1.38(5) . ? 
 
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 N2 103.28(8) . . ? 
N1 Pd1 S1 83.29(6) . . ? 
N2 Pd1 S1 173.23(6) . . ? 
N1 Pd1 S2 170.68(6) . . ? 
N2 Pd1 S2 82.75(6) . . ? 
S1 Pd1 S2 90.94(3) . . ? 
C25 S1 Pd1 96.76(9) . . ? 
C17 S2 Pd1 94.93(9) . . ? 
C25 S3 C26 103.16(13) . . ? 
C17 S4 C18 103.46(15) . . ? 
C7 O1 C8 119.2(2) . . ? 
C10 O2 C9 116.9(2) . . ? 
C1 N1 N3 115.7(2) . . ? 
C1 N1 Pd1 124.4(2) . . ? 
N3 N1 Pd1 119.32(14) . . ? 
C16 N2 N4 114.5(2) . . ? 
C16 N2 Pd1 128.0(2) . . ? 
N4 N2 Pd1 117.38(14) . . ? 
C25 N3 N1 113.1(2) . . ? 
C17 N4 N2 112.2(2) . . ? 
N1 C1 C2 132.2(2) . . ? 
C3 C2 C7 117.1(2) . . ? 
C3 C2 C1 127.0(2) . . ? 
C7 C2 C1 115.8(2) . . ? 
C4 C3 C2 121.3(3) . . ? 
C5 C4 C3 120.5(3) . . ? 
C4 C5 C6 120.4(3) . . ? 
C5 C6 C7 120.0(3) . . ? 
O1 C7 C6 123.0(2) . . ? 
O1 C7 C2 116.2(2) . . ? 
C6 C7 C2 120.8(3) . . ? 
O1 C8 C9 107.1(2) . . ? 
O2 C9 C8 108.2(2) . . ? 
O2 C10 C11 122.3(3) . . ? 
O2 C10 C15 116.7(2) . . ? 
C11 C10 C15 120.9(3) . . ? 
C12 C11 C10 120.1(3) . . ? 
C11 C12 C13 120.0(3) . . ? 
C14 C13 C12 119.8(3) . . ? 
C13 C14 C15 121.4(3) . . ? 
C14 C15 C10 117.6(2) . . ? 
C14 C15 C16 123.7(2) . . ? 
C10 C15 C16 118.5(2) . . ? 
N2 C16 C15 127.5(2) . . ? 
N4 C17 S2 127.8(2) . . ? 
N4 C17 S4 119.0(2) . . ? 
S2 C17 S4 113.2(2) . . ? 
C19 C18 S4 120.1(11) . . ? 
C20 C19 C24 121.2(24) . . ? 
C20 C19 C18 120.4(18) . . ? 
C24 C19 C18 118.2(20) . . ? 
C19 C20 C21 119.5(24) . . ? 
C22 C21 C20 121.5(23) . . ? 
C21 C22 C23 117.0(25) . . ? 
C22 C23 C24 122.4(25) . . ? 
C19 C24 C23 118.4(25) . . ? 
N3 C25 S1 126.9(2) . . ? 
N3 C25 S3 119.5(2) . . ? 
S1 C25 S3 113.52(14) . . ? 
C27 C26 S3 107.7(2) . . ? 
C28 C27 C32 118.2(3) . . ? 
C28 C27 C26 120.5(3) . . ? 
C32 C27 C26 121.2(3) . . ? 
C29 C28 C27 121.6(4) . . ? 
C30 C29 C28 119.9(4) . . ? 
C31 C30 C29 120.6(4) . . ? 
C30 C31 C32 119.9(4) . . ? 
C27 C32 C31 119.8(4) . . ? 
C20A C19A C24A 118.5(31) . . ? 
C19A C20A C21A 122.2(29) . . ? 
C22A C21A C20A 113.6(34) . . ? 
C21A C22A C23A 130.0(45) . . ? 
C22A C23A C24A 114.8(35) . . ? 
C23A C24A C19A 120.7(32) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
 N1 Pd1 S1 C25 5.16(11) . . . . ? 
 N2 Pd1 S1 C25 -161.0(5) . . . . ? 
 S2 Pd1 S1 C25 177.83(10) . . . . ? 
 N1 Pd1 S2 C17 -115.1(4) . . . . ? 
 N2 Pd1 S2 C17 15.87(11) . . . . ? 
 S1 Pd1 S2 C17 -166.59(10) . . . . ? 
 N2 Pd1 N1 C1 -18.0(2) . . . . ? 
 S1 Pd1 N1 C1 163.6(2) . . . . ? 
 S2 Pd1 N1 C1 111.6(4) . . . . ? 
 N2 Pd1 N1 N3 170.6(2) . . . . ? 
 S1 Pd1 N1 N3 -7.7(2) . . . . ? 
 S2 Pd1 N1 N3 -59.7(5) . . . . ? 
 N1 Pd1 N2 C16 -33.1(2) . . . . ? 
 S1 Pd1 N2 C16 132.7(5) . . . . ? 
 S2 Pd1 N2 C16 154.1(2) . . . . ? 
 N1 Pd1 N2 N4 151.5(2) . . . . ? 
 S1 Pd1 N2 N4 -42.6(7) . . . . ? 
 S2 Pd1 N2 N4 -21.3(2) . . . . ? 
 C1 N1 N3 C25 -164.9(2) . . . . ? 
 Pd1 N1 N3 C25 7.1(3) . . . . ? 
 C16 N2 N4 C17 -158.7(2) . . . . ? 
 Pd1 N2 N4 C17 17.3(3) . . . . ? 
 N3 N1 C1 C2 -3.1(4) . . . . ? 
 Pd1 N1 C1 C2 -174.7(2) . . . . ? 
 N1 C1 C2 C3 1.4(5) . . . . ? 
 N1 C1 C2 C7 -176.7(3) . . . . ? 
 C7 C2 C3 C4 0.4(5) . . . . ? 
 C1 C2 C3 C4 -177.7(3) . . . . ? 
 C2 C3 C4 C5 0.4(6) . . . . ? 
 C3 C4 C5 C6 -0.3(6) . . . . ? 
 C4 C5 C6 C7 -0.7(5) . . . . ? 
 C8 O1 C7 C6 -25.5(4) . . . . ? 
 C8 O1 C7 C2 157.2(2) . . . . ? 
 C5 C6 C7 O1 -175.7(3) . . . . ? 
 C5 C6 C7 C2 1.5(4) . . . . ? 
 C3 C2 C7 O1 176.0(3) . . . . ? 
 C1 C2 C7 O1 -5.7(4) . . . . ? 
 C3 C2 C7 C6 -1.3(4) . . . . ? 
 C1 C2 C7 C6 176.9(3) . . . . ? 
 C7 O1 C8 C9 -162.6(3) . . . . ? 
 C10 O2 C9 C8 -171.8(2) . . . . ? 
 O1 C8 C9 O2 59.0(3) . . . . ? 
 C9 O2 C10 C11 -54.8(4) . . . . ? 
 C9 O2 C10 C15 129.0(3) . . . . ? 
 O2 C10 C11 C12 -172.8(3) . . . . ? 
 C15 C10 C11 C12 3.2(5) . . . . ? 
 C10 C11 C12 C13 0.2(6) . . . . ? 
 C11 C12 C13 C14 -1.9(5) . . . . ? 
 C12 C13 C14 C15 0.3(5) . . . . ? 
 C13 C14 C15 C10 2.9(4) . . . . ? 
 C13 C14 C15 C16 178.9(3) . . . . ? 
 O2 C10 C15 C14 171.6(3) . . . . ? 
 C11 C10 C15 C14 -4.7(4) . . . . ? 
 O2 C10 C15 C16 -4.7(4) . . . . ? 
 C11 C10 C15 C16 179.1(3) . . . . ? 
 N4 N2 C16 C15 2.2(4) . . . . ? 
 Pd1 N2 C16 C15 -173.3(2) . . . . ? 
 C14 C15 C16 N2 43.3(4) . . . . ? 
 C10 C15 C16 N2 -140.7(3) . . . . ? 
 N2 N4 C17 S2 0.7(4) . . . . ? 
 N2 N4 C17 S4 -179.6(2) . . . . ? 
 Pd1 S2 C17 N4 -15.1(3) . . . . ? 
 Pd1 S2 C17 S4 165.27(14) . . . . ? 
 C18 S4 C17 N4 -4.5(3) . . . . ? 
 C18 S4 C17 S2 175.2(2) . . . . ? 
 C17 S4 C18 C19 79.4(12) . . . . ? 
 S4 C18 C19 C20 -121.6(17) . . . . ? 
 S4 C18 C19 C24 53.6(28) . . . . ? 
 C24 C19 C20 C21 1.5(25) . . . . ? 
 C18 C19 C20 C21 176.5(25) . . . . ? 
 C19 C20 C21 C22 0.0(23) . . . . ? 
 C20 C21 C22 C23 -0.3(30) . . . . ? 
 C21 C22 C23 C24 -1.0(33) . . . . ? 
 C20 C19 C24 C23 -2.8(38) . . . . ? 
 C18 C19 C24 C23 -177.9(23) . . . . ? 
 C22 C23 C24 C19 2.5(39) . . . . ? 
 N1 N3 C25 S1 -1.4(4) . . . . ? 
 N1 N3 C25 S3 175.5(2) . . . . ? 
 Pd1 S1 C25 N3 -4.0(3) . . . . ? 
 Pd1 S1 C25 S3 178.98(13) . . . . ? 
 C26 S3 C25 N3 0.9(3) . . . . ? 
 C26 S3 C25 S1 178.2(2) . . . . ? 
 C25 S3 C26 C27 -173.3(2) . . . . ? 
 S3 C26 C27 C28 -92.1(3) . . . . ? 
 S3 C26 C27 C32 86.5(3) . . . . ? 
 C32 C27 C28 C29 0.3(5) . . . . ? 
 C26 C27 C28 C29 178.9(3) . . . . ? 
 C27 C28 C29 C30 0.6(6) . . . . ? 
 C28 C29 C30 C31 -0.6(6) . . . . ? 
 C29 C30 C31 C32 -0.2(6) . . . . ? 
 C28 C27 C32 C31 -1.0(5) . . . . ? 
 C26 C27 C32 C31 -179.6(3) . . . . ? 
 C30 C31 C32 C27 1.0(6) . . . . ? 
 C24A C19A C20A C21A -1.0(29) . . . . ? 
 C19A C20A C21A C22A -1.3(27) . . . . ? 
 C20A C21A C22A C23A -0.2(47) . . . . ? 
 C21A C22A C23A C24A 3.8(56) . . . . ? 
 C22A C23A C24A C19A -5.9(51) . . . . ? 
 C20A C19A C24A C23A 4.8(46) . . . . ? 
 
_refine_diff_density_max    0.756 
_refine_diff_density_min   -0.478 
_refine_diff_density_rms    0.056