data_Compound(I) _chemical_name_systematic ; ? ; _chemical_name_common 'Molecular Cadmium thiosulfate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H24 Cd N4 O7 S4' _chemical_formula_weight 721.10 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 9.782(3) _cell_length_b 12.685(4) _cell_length_c 21.187(4) _cell_angle_alpha 90.00 _cell_angle_beta 89.42(2) _cell_angle_gamma 90.00 _cell_volume 2628.8(12) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Block-like' _exptl_crystal_colour 'Light yellow' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.817 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448 _exptl_absorpt_coefficient_mu 1.203 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8691 _exptl_absorpt_correction_T_max 0.9313 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5541 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_sigmaI/netI 0.0737 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 24.98 _reflns_number_total 2196 _reflns_number_gt 1220 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.1878P)^2^+0.0000P] 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 SHELXL _refine_ls_extinction_coef 0.0072(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2196 _refine_ls_number_parameters 177 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1498 _refine_ls_R_factor_gt 0.1019 _refine_ls_wR_factor_ref 0.3189 _refine_ls_wR_factor_gt 0.2703 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _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 0.63210(11) 0.2500 0.1002(8) Uani 1 2 d S . . S1 S 0.1807(4) 0.6176(3) 0.34119(16) 0.1036(12) Uani 1 1 d . . . S2 S 0.2190(3) 0.4719(3) 0.34187(15) 0.0986(11) Uani 1 1 d . . . N1 N 0.1752(10) 0.6561(7) 0.1733(4) 0.083(2) Uani 1 1 d . . . N2 N 0.8713(10) 0.6097(7) -0.1225(5) 0.094(3) Uani 1 1 d . . . H2A H 0.9398 0.6053 -0.1481 0.112 Uiso 1 1 calc R . . O1 O 0.0000 0.8085(11) 0.2500 0.120(4) Uani 1 2 d S . . O3 O 0.3508(9) 0.4533(8) 0.3132(7) 0.165(5) Uani 1 1 d . . . O4 O 0.0948(5) 0.4315(6) 0.2896(3) 0.087(2) Uani 1 1 d . . . C11 C 0.6368(13) 0.6217(8) -0.1057(5) 0.085(3) Uani 1 1 d . . . H11 H 0.5489 0.6243 -0.1220 0.102 Uiso 1 1 calc R . . C12 C 0.7464(13) 0.6159(9) -0.1457(5) 0.086(3) Uani 1 1 d . . . H12 H 0.7336 0.6163 -0.1891 0.103 Uiso 1 1 calc R . . C1 C 0.1477(12) 0.6555(7) 0.1107(4) 0.075(3) Uani 1 1 d . . . H1 H 0.0576 0.6562 0.0972 0.090 Uiso 1 1 calc R . . C8 C 0.6550(14) 0.6238(8) -0.0421(6) 0.097(3) Uani 1 1 d D . . C9 C 0.7863(17) 0.6178(9) -0.0199(6) 0.105(4) Uani 1 1 d . . . H9 H 0.8025 0.6189 0.0233 0.126 Uiso 1 1 calc R . . C10 C 0.8934(15) 0.6102(8) -0.0622(7) 0.102(4) Uani 1 1 d . . . H10 H 0.9824 0.6054 -0.0474 0.123 Uiso 1 1 calc R . . C4 C 0.4051(14) 0.6511(10) 0.1503(8) 0.108(4) Uani 1 1 d . . . H4 H 0.4936 0.6504 0.1659 0.130 Uiso 1 1 calc R . . C6 C 0.5229(19) 0.6466(10) 0.0542(8) 0.119(5) Uani 1 1 d . . . H6 H 0.6035 0.6542 0.0767 0.143 Uiso 1 1 calc R . . C2 C 0.2535(18) 0.6540(9) 0.0670(6) 0.105(5) Uani 1 1 d . . . H2 H 0.2338 0.6565 0.0242 0.126 Uiso 1 1 calc R . . O2 O 0.2140(11) 0.4357(7) 0.4050(4) 0.139(4) Uani 1 1 d . . . C5 C 0.3063(13) 0.6538(11) 0.1873(8) 0.116(5) Uani 1 1 d . . . H5 H 0.3270 0.6542 0.2300 0.140 Uiso 1 1 calc R . . C7 C 0.5211(14) 0.6336(7) -0.0042(6) 0.097(3) Uani 1 1 d D . . H7 H 0.4379 0.6297 -0.0249 0.117 Uiso 1 1 calc R . . C3 C 0.3841(17) 0.6490(9) 0.0853(11) 0.126(7) 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 0.0725(10) 0.1856(16) 0.0424(8) 0.000 0.0074(6) 0.000 S1 0.106(3) 0.144(3) 0.0610(18) -0.0107(15) 0.0032(17) -0.0112(18) S2 0.0477(16) 0.167(3) 0.0808(19) -0.0025(18) -0.0004(13) -0.0100(15) N1 0.070(6) 0.118(6) 0.060(5) 0.011(4) -0.002(4) 0.022(4) N2 0.066(6) 0.128(7) 0.087(7) 0.033(5) 0.020(5) -0.001(5) O1 0.110(10) 0.173(10) 0.076(7) 0.000 0.020(7) 0.000 O3 0.051(5) 0.190(9) 0.254(15) -0.035(9) 0.027(7) 0.003(5) O4 0.045(4) 0.133(5) 0.084(4) -0.070(4) 0.044(3) -0.042(3) C11 0.069(7) 0.137(8) 0.048(6) -0.021(5) 0.003(5) 0.002(5) C12 0.077(8) 0.130(8) 0.051(6) -0.001(5) 0.007(5) 0.011(6) C1 0.072(7) 0.105(6) 0.049(5) 0.003(4) 0.002(5) 0.025(5) C8 0.136(9) 0.098(5) 0.059(5) -0.017(3) 0.006(5) -0.030(5) C9 0.143(13) 0.122(9) 0.050(6) 0.018(5) 0.000(8) -0.045(8) C10 0.109(10) 0.115(8) 0.084(9) 0.022(6) -0.016(8) -0.040(7) C4 0.069(8) 0.140(10) 0.116(11) 0.047(8) 0.015(8) 0.019(6) C6 0.116(12) 0.144(10) 0.097(11) 0.009(8) 0.013(9) -0.026(8) C2 0.144(14) 0.113(8) 0.057(7) 0.014(5) 0.037(8) 0.021(8) O2 0.213(12) 0.108(6) 0.096(6) 0.015(5) -0.043(7) -0.037(6) C5 0.058(8) 0.154(10) 0.137(13) 0.058(9) -0.006(8) -0.012(7) C7 0.136(9) 0.098(5) 0.059(5) -0.017(3) 0.006(5) -0.030(5) C3 0.096(10) 0.093(8) 0.187(18) 0.044(9) 0.079(12) 0.036(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 O1 2.238(14) . ? Cd1 N1 2.370(9) 2 ? Cd1 N1 2.370(9) . ? Cd1 S1 2.639(4) . ? Cd1 S1 2.639(4) 2 ? S1 S2 1.885(5) . ? S2 O2 1.414(9) . ? S2 O3 1.439(10) . ? S2 O4 1.729(7) . ? N1 C5 1.319(15) . ? N1 C1 1.355(13) . ? N2 C10 1.299(17) . ? N2 C12 1.324(15) . ? N2 H2A 0.8600 . ? C11 C12 1.361(15) . ? C11 C8 1.362(16) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C1 C2 1.382(16) . ? C1 H1 0.9300 . ? C8 C9 1.37(2) . ? C8 C7 1.534(9) . ? C9 C10 1.375(19) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C4 C5 1.24(2) . ? C4 C3 1.39(3) . ? C4 H4 0.9300 . ? C6 C7 1.249(19) . ? C6 C3 1.50(2) . ? C6 H6 0.9300 . ? C2 C3 1.34(2) . ? C2 H2 0.9300 . ? C5 H5 0.9300 . ? C7 H7 0.9300 . ? 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 O1 Cd1 N1 82.6(2) . 2 ? O1 Cd1 N1 82.6(2) . . ? N1 Cd1 N1 165.3(4) 2 . ? O1 Cd1 S1 94.00(7) . . ? N1 Cd1 S1 89.5(2) 2 . ? N1 Cd1 S1 91.5(2) . . ? O1 Cd1 S1 94.00(7) . 2 ? N1 Cd1 S1 91.5(2) 2 2 ? N1 Cd1 S1 89.5(2) . 2 ? S1 Cd1 S1 171.99(15) . 2 ? S2 S1 Cd1 102.03(17) . . ? O2 S2 O3 111.6(8) . . ? O2 S2 O4 119.5(5) . . ? O3 S2 O4 108.3(6) . . ? O2 S2 S1 108.7(4) . . ? O3 S2 S1 109.5(5) . . ? O4 S2 S1 98.3(4) . . ? C5 N1 C1 115.0(12) . . ? C5 N1 Cd1 122.7(9) . . ? C1 N1 Cd1 121.4(8) . . ? C10 N2 C12 121.9(11) . . ? C10 N2 H2A 119.0 . . ? C12 N2 H2A 119.0 . . ? C12 C11 C8 120.4(11) . . ? C12 C11 H11 119.8 . . ? C8 C11 H11 119.8 . . ? N2 C12 C11 119.8(11) . . ? N2 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? N1 C1 C2 120.0(11) . . ? N1 C1 H1 120.0 . . ? C2 C1 H1 120.0 . . ? C11 C8 C9 118.0(11) . . ? C11 C8 C7 113.6(12) . . ? C9 C8 C7 128.4(12) . . ? C8 C9 C10 119.3(12) . . ? C8 C9 H9 120.3 . . ? C10 C9 H9 120.3 . . ? N2 C10 C9 120.5(13) . . ? N2 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C5 C4 C3 120.3(15) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C7 C6 C3 114.6(17) . . ? C7 C6 H6 122.7 . . ? C3 C6 H6 122.7 . . ? C3 C2 C1 121.1(14) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C4 C5 N1 127.7(16) . . ? C4 C5 H5 116.1 . . ? N1 C5 H5 116.1 . . ? C6 C7 C8 120.6(14) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C2 C3 C4 115.8(12) . . ? C2 C3 C6 137.2(19) . . ? C4 C3 C6 107.0(17) . . ? _diffrn_measured_fraction_theta_max 0.945 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.945 _refine_diff_density_max 1.259 _refine_diff_density_min -1.240 _refine_diff_density_rms 0.160 ######END####### data_Compound(II) _chemical_name_systematic ; ? ; _chemical_name_common '2D Cadmium thiosulfate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H19 Cd N3 O5 S2' _chemical_formula_weight 533.91 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.6978(2) _cell_length_b 14.3144(3) _cell_length_c 14.9168(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.038(2) _cell_angle_gamma 90.00 _cell_volume 2032.42(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.11 _cell_measurement_theta_max 26.00 _exptl_crystal_description 'Rectangular' _exptl_crystal_colour 'Light yellow' _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1072 _exptl_absorpt_coefficient_mu 1.316 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8171 _exptl_absorpt_correction_T_max 0.9021 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20509 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 26.00 _reflns_number_total 3940 _reflns_number_gt 2664 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0521P)^2^+2.7557P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3940 _refine_ls_number_parameters 281 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0392 _refine_ls_wR_factor_ref 0.1123 _refine_ls_wR_factor_gt 0.1046 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _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 H1A H 0.862(4) 0.502(3) 0.163(4) 0.069(19) Uiso 1 1 d D . . H1B H 1.006(4) 0.485(3) 0.181(3) 0.053(16) Uiso 1 1 d D . . H2A H 0.598(4) 0.501(3) 0.181(3) 0.040(14) Uiso 1 1 d D . . H2B H 0.662(5) 0.5807(10) 0.154(3) 0.066(17) Uiso 1 1 d D . . Cd1 Cd 1.0000 0.5000 0.0000 0.02668(13) Uani 1 2 d S . . Cd2 Cd 0.5000 0.5000 0.0000 0.02839(13) Uani 1 2 d S . . O1 O 0.9369(4) 0.5021(3) 0.1418(2) 0.0571(10) Uani 1 1 d D . . O2 O 0.6488(3) 0.5224(2) 0.1455(2) 0.0348(7) Uani 1 1 d D . . O3 O 0.5538(4) 0.5243(4) -0.2406(3) 0.1023(18) Uani 1 1 d . . . O4 O 0.7864(7) 0.5734(5) -0.2297(3) 0.168(3) Uani 1 1 d . . . O5 O 0.7320(9) 0.4204(5) -0.2446(3) 0.178(4) Uani 1 1 d . . . N1 N 1.0059(3) 0.6703(2) 0.0004(2) 0.0341(8) Uani 1 1 d . . . N2 N 0.5236(4) 0.3416(2) 0.0437(2) 0.0383(8) Uani 1 1 d . . . N3 N 0.6568(4) -0.2948(3) 0.1840(3) 0.0494(10) Uani 1 1 d . . . C1 C 0.9502(4) 0.7237(3) -0.0706(3) 0.0397(10) Uani 1 1 d . . . H1 H 0.9059 0.6951 -0.1244 0.048 Uiso 1 1 calc R . . C2 C 0.9563(5) 0.8216(3) -0.0667(4) 0.0490(12) Uani 1 1 d . . . H2 H 0.9164 0.8568 -0.1175 0.059 Uiso 1 1 calc R . . C3 C 1.0219(5) 0.8659(3) 0.0128(3) 0.0443(12) Uani 1 1 d . . . C4 C 1.0827(5) 0.8094(3) 0.0843(3) 0.0467(12) Uani 1 1 d . . . H4 H 1.1312 0.8359 0.1381 0.056 Uiso 1 1 calc R . . C5 C 1.0717(5) 0.7148(3) 0.0760(3) 0.0409(10) Uani 1 1 d . . . H5 H 1.1124 0.6786 0.1259 0.049 Uiso 1 1 calc R . . C6 C 1.0334(6) 0.9702(4) 0.0278(4) 0.0570(14) Uani 1 1 d . . . H6 H 1.0921 0.9921 0.0803 0.068 Uiso 1 1 calc R . . C7 C 0.6477(5) 0.3000(3) 0.0622(3) 0.0494(12) Uani 1 1 d . . . H7 H 0.7270 0.3350 0.0578 0.059 Uiso 1 1 calc R . . C8 C 0.6657(6) 0.2065(4) 0.0879(3) 0.0598(14) Uani 1 1 d . . . H8 H 0.7549 0.1799 0.0998 0.072 Uiso 1 1 calc R . . C9 C 0.5485(6) 0.1537(3) 0.0953(3) 0.0529(13) Uani 1 1 d . . . C10 C 0.4206(6) 0.1979(3) 0.0775(4) 0.0657(16) Uani 1 1 d . . . H10 H 0.3393 0.1654 0.0823 0.079 Uiso 1 1 calc R . . C11 C 0.4130(5) 0.2904(3) 0.0525(4) 0.0542(13) Uani 1 1 d . . . H11 H 0.3251 0.3188 0.0410 0.065 Uiso 1 1 calc R . . C12 C 0.5499(8) 0.0519(4) 0.1199(4) 0.0754(18) Uani 1 1 d . . . H12 H 0.4635 0.0253 0.1230 0.090 Uiso 1 1 calc R . . C13 C 0.6520(8) 0.0001(4) 0.1364(4) 0.0671(16) Uani 1 1 d . . . H13 H 0.7402 0.0258 0.1370 0.081 Uiso 1 1 calc R . . C14 C 0.6432(7) -0.1030(3) 0.1557(3) 0.0588(15) Uani 1 1 d . . . C15 C 0.5226(6) -0.1537(4) 0.1601(3) 0.0606(15) Uani 1 1 d . . . H15 H 0.4357 -0.1243 0.1534 0.073 Uiso 1 1 calc R . . C16 C 0.5349(6) -0.2499(3) 0.1747(3) 0.0548(13) Uani 1 1 d . . . H16 H 0.4545 -0.2840 0.1781 0.066 Uiso 1 1 calc R . . C17 C 0.7713(6) -0.2437(3) 0.1827(3) 0.0548(13) Uani 1 1 d . . . H17 H 0.8579 -0.2738 0.1920 0.066 Uiso 1 1 calc R . . C18 C 0.7678(6) -0.1497(4) 0.1682(3) 0.0609(14) Uani 1 1 d . . . H18 H 0.8506 -0.1173 0.1669 0.073 Uiso 1 1 calc R . . S1 S 0.73180(11) 0.48922(8) -0.07035(7) 0.0356(3) Uani 1 1 d . . . S2 S 0.69552(12) 0.50675(8) -0.20956(7) 0.0373(3) 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 0.0312(2) 0.0227(2) 0.0262(2) -0.00022(15) 0.00558(16) -0.00188(17) Cd2 0.0292(2) 0.0254(2) 0.0304(2) 0.00265(16) 0.00521(16) 0.00081(17) O1 0.040(2) 0.105(3) 0.0285(17) 0.0070(17) 0.0111(15) 0.012(2) O2 0.0376(18) 0.0319(18) 0.0342(16) 0.0012(13) 0.0055(13) -0.0004(14) O3 0.036(2) 0.226(6) 0.044(2) 0.058(3) 0.0061(17) 0.021(3) O4 0.178(6) 0.249(7) 0.055(3) 0.072(4) -0.033(3) -0.155(6) O5 0.274(8) 0.195(6) 0.046(3) -0.035(3) -0.021(4) 0.156(6) N1 0.039(2) 0.0220(18) 0.0407(19) -0.0004(14) 0.0055(15) -0.0003(14) N2 0.044(2) 0.0282(19) 0.045(2) 0.0037(16) 0.0152(17) 0.0005(17) N3 0.059(3) 0.031(2) 0.059(3) -0.0006(18) 0.014(2) -0.002(2) C1 0.041(3) 0.033(2) 0.043(2) 0.0024(19) 0.004(2) 0.0030(19) C2 0.052(3) 0.034(3) 0.062(3) 0.021(2) 0.014(2) 0.008(2) C3 0.047(3) 0.025(2) 0.065(3) -0.007(2) 0.023(2) -0.0018(19) C4 0.058(3) 0.034(3) 0.048(3) -0.011(2) 0.012(2) 0.002(2) C5 0.051(3) 0.029(2) 0.041(2) -0.0029(19) 0.004(2) 0.001(2) C6 0.065(4) 0.059(3) 0.045(3) 0.004(2) 0.007(2) -0.003(3) C7 0.043(3) 0.049(3) 0.058(3) 0.012(2) 0.015(2) 0.007(2) C8 0.070(4) 0.057(3) 0.054(3) 0.014(3) 0.019(3) 0.032(3) C9 0.088(4) 0.030(3) 0.045(3) 0.001(2) 0.023(3) -0.002(3) C10 0.065(4) 0.032(3) 0.103(5) 0.004(3) 0.024(3) -0.006(3) C11 0.046(3) 0.037(3) 0.083(4) 0.007(3) 0.022(3) 0.000(2) C12 0.094(5) 0.075(4) 0.057(4) 0.003(3) 0.015(3) 0.015(4) C13 0.076(4) 0.066(4) 0.059(3) -0.004(3) 0.012(3) 0.012(3) C14 0.111(5) 0.031(3) 0.038(3) -0.006(2) 0.023(3) -0.010(3) C15 0.074(4) 0.053(3) 0.056(3) -0.005(3) 0.016(3) 0.029(3) C16 0.059(3) 0.044(3) 0.064(3) -0.001(2) 0.018(3) -0.007(3) C17 0.060(3) 0.043(3) 0.061(3) 0.000(2) 0.011(3) -0.005(3) C18 0.080(4) 0.044(3) 0.060(3) -0.008(3) 0.017(3) -0.012(3) S1 0.0279(5) 0.0534(7) 0.0254(5) 0.0091(4) 0.0047(4) 0.0051(5) S2 0.0340(6) 0.0533(7) 0.0226(5) 0.0017(5) 0.0005(4) -0.0047(5) _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 O1 2.311(3) . ? Cd1 O1 2.311(3) 3_765 ? Cd1 N1 2.438(3) . ? Cd1 N1 2.438(3) 3_765 ? Cd1 S1 2.6162(10) 3_765 ? Cd1 S1 2.6162(10) . ? Cd2 N2 2.358(3) 3_665 ? Cd2 N2 2.358(3) . ? Cd2 O2 2.386(3) 3_665 ? Cd2 O2 2.386(3) . ? Cd2 S1 2.6611(10) . ? Cd2 S1 2.6611(10) 3_665 ? O1 H1A 0.850(10) . ? O1 H1B 0.844(10) . ? O2 H2A 0.851(10) . ? O2 H2B 0.850(10) . ? O3 S2 1.387(4) . ? O4 S2 1.371(4) . ? O5 S2 1.413(5) . ? N1 C1 1.334(5) . ? N1 C5 1.344(5) . ? N2 C7 1.324(5) . ? N2 C11 1.327(6) . ? N3 C16 1.329(6) . ? N3 C17 1.333(6) . ? C1 C2 1.404(6) . ? C1 H1 0.9300 . ? C2 C3 1.387(7) . ? C2 H2 0.9300 . ? C3 C4 1.377(6) . ? C3 C6 1.511(7) . ? C4 C5 1.363(6) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C6 1.278(10) 3_775 ? C6 H6 0.9300 . ? C7 C8 1.395(6) . ? C7 H7 0.9300 . ? C8 C9 1.387(7) . ? C8 H8 0.9300 . ? C9 C10 1.373(7) . ? C9 C12 1.502(7) . ? C10 C11 1.374(6) . ? C10 H10 0.9300 . ? C11 H11 0.9300 . ? C12 C13 1.223(8) . ? C12 H12 0.9300 . ? C13 C14 1.510(7) . ? C13 H13 0.9300 . ? C14 C18 1.362(8) . ? C14 C15 1.389(8) . ? C15 C16 1.395(7) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.363(7) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? S1 S2 2.0540(14) . ? 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 O1 Cd1 O1 180.00(19) . 3_765 ? O1 Cd1 N1 89.69(12) . . ? O1 Cd1 N1 90.31(12) 3_765 . ? O1 Cd1 N1 90.31(12) . 3_765 ? O1 Cd1 N1 89.69(12) 3_765 3_765 ? N1 Cd1 N1 180.0 . 3_765 ? O1 Cd1 S1 92.82(9) . 3_765 ? O1 Cd1 S1 87.18(9) 3_765 3_765 ? N1 Cd1 S1 85.35(8) . 3_765 ? N1 Cd1 S1 94.65(8) 3_765 3_765 ? O1 Cd1 S1 87.18(9) . . ? O1 Cd1 S1 92.82(9) 3_765 . ? N1 Cd1 S1 94.65(8) . . ? N1 Cd1 S1 85.35(8) 3_765 . ? S1 Cd1 S1 180.00(5) 3_765 . ? N2 Cd2 N2 180.00(5) 3_665 . ? N2 Cd2 O2 82.39(12) 3_665 3_665 ? N2 Cd2 O2 97.61(12) . 3_665 ? N2 Cd2 O2 97.61(12) 3_665 . ? N2 Cd2 O2 82.39(12) . . ? O2 Cd2 O2 180.00(9) 3_665 . ? N2 Cd2 S1 89.50(9) 3_665 . ? N2 Cd2 S1 90.50(9) . . ? O2 Cd2 S1 92.46(8) 3_665 . ? O2 Cd2 S1 87.54(8) . . ? N2 Cd2 S1 90.50(9) 3_665 3_665 ? N2 Cd2 S1 89.50(9) . 3_665 ? O2 Cd2 S1 87.54(8) 3_665 3_665 ? O2 Cd2 S1 92.46(8) . 3_665 ? S1 Cd2 S1 180.00(5) . 3_665 ? Cd1 O1 H1A 138(4) . . ? Cd1 O1 H1B 109(4) . . ? H1A O1 H1B 111(6) . . ? Cd2 O2 H2A 101(3) . . ? Cd2 O2 H2B 108(4) . . ? H2A O2 H2B 111(4) . . ? C1 N1 C5 116.7(4) . . ? C1 N1 Cd1 124.4(3) . . ? C5 N1 Cd1 118.9(3) . . ? C7 N2 C11 116.8(4) . . ? C7 N2 Cd2 121.8(3) . . ? C11 N2 Cd2 121.4(3) . . ? C16 N3 C17 117.4(4) . . ? N1 C1 C2 122.1(4) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C3 C2 C1 120.0(4) . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C4 C3 C2 116.9(4) . . ? C4 C3 C6 117.1(4) . . ? C2 C3 C6 126.0(5) . . ? C5 C4 C3 119.9(4) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? N1 C5 C4 124.3(4) . . ? N1 C5 H5 117.9 . . ? C4 C5 H5 117.9 . . ? C6 C6 C3 123.3(7) 3_775 . ? C6 C6 H6 118.3 3_775 . ? C3 C6 H6 118.3 . . ? N2 C7 C8 123.4(5) . . ? N2 C7 H7 118.3 . . ? C8 C7 H7 118.3 . . ? C9 C8 C7 118.9(5) . . ? C9 C8 H8 120.5 . . ? C7 C8 H8 120.5 . . ? C10 C9 C8 117.2(5) . . ? C10 C9 C12 117.4(5) . . ? C8 C9 C12 125.4(5) . . ? C9 C10 C11 119.8(5) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? N2 C11 C10 123.8(5) . . ? N2 C11 H11 118.1 . . ? C10 C11 H11 118.1 . . ? C13 C12 C9 127.3(7) . . ? C13 C12 H12 116.4 . . ? C9 C12 H12 116.4 . . ? C12 C13 C14 123.9(7) . . ? C12 C13 H13 118.0 . . ? C14 C13 H13 118.0 . . ? C18 C14 C15 118.0(5) . . ? C18 C14 C13 115.1(5) . . ? C15 C14 C13 126.8(6) . . ? C14 C15 C16 118.4(5) . . ? C14 C15 H15 120.8 . . ? C16 C15 H15 120.8 . . ? N3 C16 C15 122.7(5) . . ? N3 C16 H16 118.6 . . ? C15 C16 H16 118.6 . . ? N3 C17 C18 123.3(5) . . ? N3 C17 H17 118.4 . . ? C18 C17 H17 118.4 . . ? C14 C18 C17 120.1(5) . . ? C14 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? S2 S1 Cd1 111.29(5) . . ? S2 S1 Cd2 113.42(5) . . ? Cd1 S1 Cd2 133.50(4) . . ? O4 S2 O3 116.0(4) . . ? O4 S2 O5 108.1(6) . . ? O3 S2 O5 109.7(4) . . ? O4 S2 S1 108.3(2) . . ? O3 S2 S1 109.09(17) . . ? O5 S2 S1 105.1(2) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 1.072 _refine_diff_density_min -1.040 _refine_diff_density_rms 0.090 ######END####### data_Compound(III) _chemical_name_systematic ; ? ; _chemical_name_common '3D Cadmium thiosulfate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H10 Cd N2 O3 S2' _chemical_formula_weight 406.77 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pban loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x+1/2, y, -z' 'x, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x-1/2, -y, z' '-x, y-1/2, z' _cell_length_a 14.9328(10) _cell_length_b 21.2840(14) _cell_length_c 10.4079(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3307.9(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3177 _cell_measurement_theta_min 1.96 _cell_measurement_theta_max 25.99 _exptl_crystal_description 'Block like' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.633 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 1.578 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8211 _exptl_absorpt_correction_T_max 0.9113 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23461 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0313 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 25.99 _reflns_number_total 3177 _reflns_number_gt 2439 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0691P)^2^+5.7598P] 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 3177 _refine_ls_number_parameters 182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0752 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1407 _refine_ls_wR_factor_gt 0.1306 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.105 _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 0.2500 0.63323(3) 0.5000 0.03209(19) Uani 1 2 d S . . Cd2 Cd 0.02973(5) 0.7500 0.5000 0.0393(2) Uani 1 2 d S . . S1 S 0.15849(10) 0.70271(6) 0.35287(14) 0.0321(3) Uani 1 1 d . . . S2 S 0.07003(10) 0.63295(7) 0.29284(14) 0.0356(3) Uani 1 1 d . . . O1 O 0.0828(4) 0.6243(3) 0.1587(5) 0.0716(16) Uani 1 1 d . . . O2 O 0.0915(3) 0.57777(19) 0.3678(5) 0.0562(13) Uani 1 1 d . . . O3 O -0.0175(3) 0.6595(2) 0.3267(5) 0.0540(12) Uani 1 1 d . . . N1 N 0.1878(3) 0.5720(2) 0.6532(5) 0.0375(11) Uani 1 1 d . . . N2 N -0.0189(3) 0.6797(2) 0.6473(5) 0.0391(11) Uani 1 1 d . . . C1 C 0.1626(4) 0.5125(3) 0.6266(6) 0.0458(16) Uani 1 1 d . . . H1 H 0.1626 0.4989 0.5416 0.055 Uiso 1 1 calc R . . C2 C 0.1370(5) 0.4712(3) 0.7218(7) 0.0486(16) Uani 1 1 d . . . H2 H 0.1207 0.4304 0.7001 0.058 Uiso 1 1 calc R . . C3 C 0.1351(4) 0.4896(3) 0.8482(6) 0.0433(15) Uani 1 1 d . . . C4 C 0.1591(5) 0.5513(3) 0.8744(6) 0.0465(16) Uani 1 1 d . . . H4 H 0.1575 0.5664 0.9582 0.056 Uiso 1 1 calc R . . C5 C 0.1855(4) 0.5904(3) 0.7740(6) 0.0446(15) Uani 1 1 d . . . H5 H 0.2022 0.6315 0.7931 0.054 Uiso 1 1 calc R . . C6 C -0.0454(5) 0.6212(3) 0.6161(6) 0.0487(17) Uani 1 1 d . . . H6 H -0.0468 0.6097 0.5299 0.058 Uiso 1 1 calc R . . C7 C -0.0707(5) 0.5775(3) 0.7082(7) 0.0521(17) Uani 1 1 d . . . H7 H -0.0879 0.5374 0.6826 0.062 Uiso 1 1 calc R . . C8 C -0.0708(4) 0.5922(3) 0.8336(6) 0.0431(15) Uani 1 1 d . . . C9 C -0.0412(5) 0.6522(3) 0.8675(7) 0.0574(19) Uani 1 1 d . . . H9 H -0.0381 0.6640 0.9534 0.069 Uiso 1 1 calc R . . C10 C -0.0166(5) 0.6940(3) 0.7710(6) 0.0558(19) Uani 1 1 d . . . H10 H 0.0024 0.7340 0.7946 0.067 Uiso 1 1 calc R . . C11 C 0.1073(4) 0.4437(3) 0.9467(7) 0.0487(16) Uani 1 1 d . . . H11 H 0.0934 0.4034 0.9184 0.058 Uiso 1 1 calc R . . C12 C 0.1005(5) 0.4545(3) 1.0701(7) 0.0493(16) Uani 1 1 d . . . H12 H 0.1154 0.4944 1.0995 0.059 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0445(3) 0.0293(3) 0.0225(3) 0.000 0.0023(2) 0.000 Cd2 0.0606(4) 0.0296(3) 0.0276(3) 0.0088(3) 0.000 0.000 S1 0.0409(7) 0.0259(6) 0.0296(7) -0.0017(6) -0.0065(6) -0.0036(6) S2 0.0442(8) 0.0332(7) 0.0292(7) -0.0016(6) -0.0052(6) -0.0084(6) O1 0.092(4) 0.085(4) 0.038(3) -0.020(3) -0.004(3) -0.033(3) O2 0.070(3) 0.028(2) 0.071(3) 0.007(2) -0.004(3) -0.005(2) O3 0.041(2) 0.046(3) 0.075(3) 0.013(2) -0.006(2) -0.009(2) N1 0.046(3) 0.036(3) 0.031(3) 0.007(2) 0.002(2) -0.010(2) N2 0.053(3) 0.034(3) 0.030(3) 0.007(2) 0.005(2) -0.005(2) C1 0.059(4) 0.044(4) 0.034(3) -0.004(3) -0.002(3) -0.018(3) C2 0.061(4) 0.038(3) 0.047(4) 0.006(3) -0.004(3) -0.020(3) C3 0.047(4) 0.046(4) 0.036(3) 0.007(3) 0.002(3) -0.012(3) C4 0.061(4) 0.053(4) 0.025(3) 0.002(3) 0.006(3) -0.013(3) C5 0.059(4) 0.043(3) 0.032(3) -0.003(3) 0.005(3) -0.021(3) C6 0.076(5) 0.036(3) 0.034(4) -0.001(3) 0.010(3) -0.018(3) C7 0.068(4) 0.043(4) 0.046(4) 0.003(3) 0.003(4) -0.023(3) C8 0.047(3) 0.041(3) 0.042(4) 0.008(3) 0.009(3) -0.009(3) C9 0.081(5) 0.056(4) 0.035(4) 0.002(3) 0.011(3) -0.017(4) C10 0.086(5) 0.042(4) 0.039(4) -0.001(3) 0.014(4) -0.023(4) C11 0.058(4) 0.043(4) 0.045(4) -0.002(3) 0.001(3) -0.018(3) C12 0.060(4) 0.040(4) 0.048(4) 0.008(3) 0.006(3) -0.014(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 Cd1 N1 2.259(4) 3_556 ? Cd1 N1 2.259(5) . ? Cd1 S1 2.5296(14) 3_556 ? Cd1 S1 2.5296(14) . ? Cd2 N2 2.262(5) 4_566 ? Cd2 N2 2.262(5) . ? Cd2 S1 2.6562(15) 4_566 ? Cd2 S1 2.6562(15) . ? S1 S2 2.0832(19) . ? S2 O1 1.421(5) . ? S2 O2 1.446(5) . ? S2 O3 1.467(5) . ? N1 C5 1.318(7) . ? N1 C1 1.350(7) . ? N2 C10 1.324(8) . ? N2 C6 1.346(8) . ? C1 C2 1.379(9) . ? C1 H1 0.9300 . ? C2 C3 1.373(9) . ? C2 H2 0.9300 . ? C3 C4 1.389(9) . ? C3 C11 1.474(9) . ? C4 C5 1.393(8) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.388(9) . ? C6 H6 0.9300 . ? C7 C8 1.342(9) . ? C7 H7 0.9300 . ? C8 C9 1.396(9) . ? C8 C12 1.479(8) 5_567 ? C9 C10 1.392(9) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.310(11) . ? C11 H11 0.9300 . ? C12 C8 1.479(8) 5_567 ? C12 H12 0.9300 . ? 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 Cd1 N1 109.5(3) 3_556 . ? N1 Cd1 S1 122.83(13) 3_556 3_556 ? N1 Cd1 S1 97.60(13) . 3_556 ? N1 Cd1 S1 97.60(13) 3_556 . ? N1 Cd1 S1 122.83(13) . . ? S1 Cd1 S1 108.45(6) 3_556 . ? N2 Cd2 N2 142.6(3) 4_566 . ? N2 Cd2 S1 111.85(13) 4_566 4_566 ? N2 Cd2 S1 95.30(13) . 4_566 ? N2 Cd2 S1 95.30(13) 4_566 . ? N2 Cd2 S1 111.85(13) . . ? S1 Cd2 S1 87.25(6) 4_566 . ? S2 S1 Cd1 96.17(6) . . ? S2 S1 Cd2 89.08(7) . . ? Cd1 S1 Cd2 105.28(5) . . ? O1 S2 O2 113.3(3) . . ? O1 S2 O3 113.9(3) . . ? O2 S2 O3 112.4(3) . . ? O1 S2 S1 107.6(2) . . ? O2 S2 S1 106.1(2) . . ? O3 S2 S1 102.60(19) . . ? C5 N1 C1 117.9(5) . . ? C5 N1 Cd1 120.8(4) . . ? C1 N1 Cd1 120.7(4) . . ? C10 N2 C6 117.1(5) . . ? C10 N2 Cd2 119.9(4) . . ? C6 N2 Cd2 122.9(4) . . ? N1 C1 C2 121.8(6) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C3 C2 C1 120.9(6) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C2 C3 C4 116.8(6) . . ? C2 C3 C11 118.9(6) . . ? C4 C3 C11 124.3(6) . . ? C3 C4 C5 119.5(6) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? N1 C5 C4 123.0(6) . . ? N1 C5 H5 118.5 . . ? C4 C5 H5 118.5 . . ? N2 C6 C7 122.2(6) . . ? N2 C6 H6 118.9 . . ? C7 C6 H6 118.9 . . ? C8 C7 C6 121.1(6) . . ? C8 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? C7 C8 C9 117.2(6) . . ? C7 C8 C12 120.2(6) . 5_567 ? C9 C8 C12 122.6(6) . 5_567 ? C10 C9 C8 119.1(6) . . ? C10 C9 H9 120.4 . . ? C8 C9 H9 120.4 . . ? N2 C10 C9 123.2(6) . . ? N2 C10 H10 118.4 . . ? C9 C10 H10 118.4 . . ? C12 C11 C3 126.0(6) . . ? C12 C11 H11 117.0 . . ? C3 C11 H11 117.0 . . ? C11 C12 C8 124.8(6) . 5_567 ? C11 C12 H12 117.6 . . ? C8 C12 H12 117.6 5_567 . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.950 _refine_diff_density_min -0.879 _refine_diff_density_rms 0.133