data_1 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C18 H16 Cd N6 O8 S2' 
_chemical_formula_weight          620.89 
  
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' 
 'Cd'  'Cd'  -0.8075   1.2024 
 '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' 
  
_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                    7.4145(11) 
_cell_length_b                    7.6738(11) 
_cell_length_c                    10.6697(15) 
_cell_angle_alpha                 88.064(4) 
_cell_angle_beta                  82.611(4) 
_cell_angle_gamma                 74.497(4) 
_cell_volume                      580.13(14) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     5404 
_cell_measurement_theta_min       2.87 
_cell_measurement_theta_max       27.57 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.23 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.11 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.777 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              310 
_exptl_absorpt_coefficient_mu     1.179 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7732 
_exptl_absorpt_correction_T_max   0.8813 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       298(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             5984 
_diffrn_reflns_av_R_equivalents   0.0172 
_diffrn_reflns_av_sigmaI/netI     0.0213 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          2.87 
_diffrn_reflns_theta_max          27.57 
_reflns_number_total              2614 
_reflns_number_gt                 2544 
_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 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^)+(0.0288P)^2^+0.1493P] 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_number_reflns          2614 
_refine_ls_number_parameters      160 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0214 
_refine_ls_R_factor_gt            0.0205 
_refine_ls_wR_factor_ref          0.0545 
_refine_ls_wR_factor_gt           0.0540 
_refine_ls_goodness_of_fit_ref    1.123 
_refine_ls_restrained_S_all       1.123 
_refine_ls_shift/su_max           0.000 
_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 
Cd1 Cd 0.0000 0.5000 1.0000 0.02884(7) Uani 1 2 d S . . 
S1 S 0.52060(7) 0.01445(7) 0.19383(4) 0.04091(12) Uani 1 1 d . . . 
O1 O 0.28005(17) 0.16529(18) 0.38815(11) 0.0341(3) Uani 1 1 d . . . 
O2 O 0.6134(2) 0.3538(2) 0.10447(17) 0.0534(4) Uani 1 1 d . . . 
O3 O 0.92589(19) 0.24893(18) 0.08156(15) 0.0446(3) Uani 1 1 d . . . 
O4 O -0.31223(18) 0.66223(19) 1.02828(13) 0.0426(3) Uani 1 1 d . . . 
H4A H -0.3547 0.7227 0.9672 0.064 Uiso 1 1 d R . . 
H4B H -0.3672 0.5842 1.0606 0.064 Uiso 1 1 d R . . 
N1 N -0.0268(2) 0.4107(2) 0.79419(13) 0.0328(3) Uani 1 1 d . . . 
N2 N 0.4465(2) 0.2697(3) 0.50900(15) 0.0437(4) Uani 1 1 d . . . 
N3 N 0.5664(2) 0.1935(3) 0.40015(15) 0.0446(4) Uani 1 1 d . . . 
C1 C -0.1883(3) 0.3792(3) 0.76997(19) 0.0425(4) Uani 1 1 d . . . 
H1 H -0.2913 0.4049 0.8326 0.051 Uiso 1 1 calc R . . 
C2 C -0.2086(3) 0.3108(3) 0.6568(2) 0.0496(5) Uani 1 1 d . . . 
H2 H -0.3239 0.2935 0.6429 0.059 Uiso 1 1 calc R . . 
C3 C -0.0565(3) 0.2684(3) 0.56436(17) 0.0409(4) Uani 1 1 d . . . 
H3 H -0.0668 0.2208 0.4874 0.049 Uiso 1 1 calc R . . 
C4 C 0.1127(2) 0.2978(2) 0.58799(15) 0.0300(3) Uani 1 1 d . . . 
C5 C 0.1199(2) 0.3723(2) 0.70384(15) 0.0311(3) Uani 1 1 d . . . 
H5 H 0.2317 0.3963 0.7188 0.037 Uiso 1 1 calc R . . 
C6 C 0.2833(2) 0.2496(2) 0.49807(15) 0.0315(3) Uani 1 1 d . . . 
C7 C 0.4620(2) 0.1346(2) 0.33390(16) 0.0335(4) Uani 1 1 d . . . 
C8 C 0.7542(3) 0.0434(2) 0.15071(18) 0.0375(4) Uani 1 1 d . . . 
H8A H 0.8243 0.0102 0.2225 0.045 Uiso 1 1 calc R . . 
H8B H 0.8177 -0.0400 0.0826 0.045 Uiso 1 1 calc R . . 
C9 C 0.7619(2) 0.2330(2) 0.10901(15) 0.0321(4) Uani 1 1 d . . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cd1 0.02513(9) 0.03318(10) 0.02754(10) -0.00677(7) -0.00134(6) -0.00668(7) 
S1 0.0436(2) 0.0487(3) 0.0344(2) -0.0119(2) 0.00999(19) -0.0246(2) 
O1 0.0328(6) 0.0465(7) 0.0254(6) -0.0071(5) -0.0001(5) -0.0153(5) 
O2 0.0371(7) 0.0442(8) 0.0766(11) 0.0173(8) -0.0084(7) -0.0081(6) 
O3 0.0333(6) 0.0408(7) 0.0602(9) 0.0044(6) 0.0005(6) -0.0141(6) 
O4 0.0319(6) 0.0448(7) 0.0476(8) -0.0097(6) -0.0084(6) -0.0011(5) 
N1 0.0294(7) 0.0403(8) 0.0284(7) -0.0068(6) -0.0033(5) -0.0082(6) 
N2 0.0365(8) 0.0677(11) 0.0305(8) -0.0121(7) 0.0000(6) -0.0204(8) 
N3 0.0334(8) 0.0683(11) 0.0350(8) -0.0113(8) 0.0019(6) -0.0199(8) 
C1 0.0282(8) 0.0599(12) 0.0395(10) -0.0124(9) 0.0010(7) -0.0125(8) 
C2 0.0313(9) 0.0774(15) 0.0451(11) -0.0171(10) -0.0049(8) -0.0209(9) 
C3 0.0381(9) 0.0576(12) 0.0314(9) -0.0097(8) -0.0078(7) -0.0172(8) 
C4 0.0307(8) 0.0353(8) 0.0243(7) -0.0010(6) -0.0035(6) -0.0091(6) 
C5 0.0276(8) 0.0393(9) 0.0282(8) -0.0030(7) -0.0054(6) -0.0105(7) 
C6 0.0344(8) 0.0383(9) 0.0234(7) -0.0020(6) -0.0043(6) -0.0116(7) 
C7 0.0336(8) 0.0400(9) 0.0278(8) -0.0009(7) 0.0022(6) -0.0140(7) 
C8 0.0348(9) 0.0351(9) 0.0399(9) -0.0011(7) 0.0082(7) -0.0106(7) 
C9 0.0335(9) 0.0354(9) 0.0282(8) -0.0007(7) -0.0014(7) -0.0113(7) 
  
_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 
Cd1 O3 2.2585(13) 1_456 ? 
Cd1 O3 2.2585(13) 2_666 ? 
Cd1 O4 2.3033(13) . ? 
Cd1 O4 2.3033(13) 2_567 ? 
Cd1 N1 2.3703(14) . ? 
Cd1 N1 2.3703(14) 2_567 ? 
S1 C7 1.7275(18) . ? 
S1 C8 1.8042(18) . ? 
O1 C7 1.360(2) . ? 
O1 C6 1.364(2) . ? 
O2 C9 1.241(2) . ? 
O3 C9 1.251(2) . ? 
O3 Cd1 2.2585(13) 1_654 ? 
O4 H4A 0.8325 . ? 
O4 H4B 0.8509 . ? 
N1 C5 1.333(2) . ? 
N1 C1 1.341(2) . ? 
N2 C6 1.280(2) . ? 
N2 N3 1.408(2) . ? 
N3 C7 1.285(2) . ? 
C1 C2 1.374(3) . ? 
C1 H1 0.9300 . ? 
C2 C3 1.375(3) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.387(2) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.392(2) . ? 
C4 C6 1.456(2) . ? 
C5 H5 0.9300 . ? 
C8 C9 1.520(2) . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O3 Cd1 O3 180.00(3) 1_456 2_666 ? 
O3 Cd1 O4 91.30(5) 1_456 . ? 
O3 Cd1 O4 88.70(5) 2_666 . ? 
O3 Cd1 O4 88.70(5) 1_456 2_567 ? 
O3 Cd1 O4 91.30(5) 2_666 2_567 ? 
O4 Cd1 O4 180.000(1) . 2_567 ? 
O3 Cd1 N1 90.24(6) 1_456 . ? 
O3 Cd1 N1 89.76(5) 2_666 . ? 
O4 Cd1 N1 91.59(5) . . ? 
O4 Cd1 N1 88.41(5) 2_567 . ? 
O3 Cd1 N1 89.76(6) 1_456 2_567 ? 
O3 Cd1 N1 90.24(6) 2_666 2_567 ? 
O4 Cd1 N1 88.41(5) . 2_567 ? 
O4 Cd1 N1 91.59(5) 2_567 2_567 ? 
N1 Cd1 N1 180.0 . 2_567 ? 
C7 S1 C8 98.83(9) . . ? 
C7 O1 C6 102.05(13) . . ? 
C9 O3 Cd1 125.08(12) . 1_654 ? 
Cd1 O4 H4A 117.2 . . ? 
Cd1 O4 H4B 102.6 . . ? 
H4A O4 H4B 118.3 . . ? 
C5 N1 C1 117.87(15) . . ? 
C5 N1 Cd1 122.14(11) . . ? 
C1 N1 Cd1 119.64(12) . . ? 
C6 N2 N3 106.83(15) . . ? 
C7 N3 N2 105.29(14) . . ? 
N1 C1 C2 122.95(17) . . ? 
N1 C1 H1 118.5 . . ? 
C2 C1 H1 118.5 . . ? 
C1 C2 C3 119.20(17) . . ? 
C1 C2 H2 120.4 . . ? 
C3 C2 H2 120.4 . . ? 
C2 C3 C4 118.79(17) . . ? 
C2 C3 H3 120.6 . . ? 
C4 C3 H3 120.6 . . ? 
C3 C4 C5 118.37(16) . . ? 
C3 C4 C6 122.64(15) . . ? 
C5 C4 C6 118.96(15) . . ? 
N1 C5 C4 122.77(15) . . ? 
N1 C5 H5 118.6 . . ? 
C4 C5 H5 118.6 . . ? 
N2 C6 O1 112.46(15) . . ? 
N2 C6 C4 128.40(16) . . ? 
O1 C6 C4 119.09(14) . . ? 
N3 C7 O1 113.37(15) . . ? 
N3 C7 S1 130.08(14) . . ? 
O1 C7 S1 116.45(12) . . ? 
C9 C8 S1 115.36(13) . . ? 
C9 C8 H8A 108.4 . . ? 
S1 C8 H8A 108.4 . . ? 
C9 C8 H8B 108.4 . . ? 
S1 C8 H8B 108.4 . . ? 
H8A C8 H8B 107.5 . . ? 
O2 C9 O3 126.40(17) . . ? 
O2 C9 C8 119.90(15) . . ? 
O3 C9 C8 113.70(15) . . ? 
  
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 
O3 Cd1 N1 C5 -116.45(14) 1_456 . . . ? 
O3 Cd1 N1 C5 63.55(14) 2_666 . . . ? 
O4 Cd1 N1 C5 152.24(14) . . . . ? 
O4 Cd1 N1 C5 -27.76(14) 2_567 . . . ? 
N1 Cd1 N1 C5 112(100) 2_567 . . . ? 
O3 Cd1 N1 C1 56.56(15) 1_456 . . . ? 
O3 Cd1 N1 C1 -123.44(15) 2_666 . . . ? 
O4 Cd1 N1 C1 -34.75(15) . . . . ? 
O4 Cd1 N1 C1 145.25(15) 2_567 . . . ? 
N1 Cd1 N1 C1 -75(100) 2_567 . . . ? 
C6 N2 N3 C7 0.0(2) . . . . ? 
C5 N1 C1 C2 -0.4(3) . . . . ? 
Cd1 N1 C1 C2 -173.68(18) . . . . ? 
N1 C1 C2 C3 1.5(4) . . . . ? 
C1 C2 C3 C4 -0.7(3) . . . . ? 
C2 C3 C4 C5 -1.1(3) . . . . ? 
C2 C3 C4 C6 177.21(19) . . . . ? 
C1 N1 C5 C4 -1.6(3) . . . . ? 
Cd1 N1 C5 C4 171.58(13) . . . . ? 
C3 C4 C5 N1 2.3(3) . . . . ? 
C6 C4 C5 N1 -176.09(16) . . . . ? 
N3 N2 C6 O1 -0.4(2) . . . . ? 
N3 N2 C6 C4 176.90(18) . . . . ? 
C7 O1 C6 N2 0.6(2) . . . . ? 
C7 O1 C6 C4 -176.97(15) . . . . ? 
C3 C4 C6 N2 -179.9(2) . . . . ? 
C5 C4 C6 N2 -1.6(3) . . . . ? 
C3 C4 C6 O1 -2.8(3) . . . . ? 
C5 C4 C6 O1 175.56(15) . . . . ? 
N2 N3 C7 O1 0.4(2) . . . . ? 
N2 N3 C7 S1 -175.72(15) . . . . ? 
C6 O1 C7 N3 -0.6(2) . . . . ? 
C6 O1 C7 S1 176.06(12) . . . . ? 
C8 S1 C7 N3 -12.8(2) . . . . ? 
C8 S1 C7 O1 171.17(14) . . . . ? 
C7 S1 C8 C9 -70.96(15) . . . . ? 
Cd1 O3 C9 O2 -5.2(3) 1_654 . . . ? 
Cd1 O3 C9 C8 174.56(11) 1_654 . . . ? 
S1 C8 C9 O2 -1.2(2) . . . . ? 
S1 C8 C9 O3 179.02(13) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.977 
_diffrn_reflns_theta_full              27.57 
_diffrn_measured_fraction_theta_full   0.977 
_refine_diff_density_max    0.464 
_refine_diff_density_min   -0.356 
_refine_diff_density_rms    0.082