# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email fangxin@fzu.edu.cn _publ_contact_author_name 'Xin Fang' loop_ _publ_author_name 'Hai-Yang Yu' 'Ke-Ke Zhang' 'Mei-Jin Lin' 'Dan Gao' 'Xin Fang' ; Ming-Dong Huang ; 'Jun-Dong Wang' data_1 _database_code_depnum_ccdc_archive 'CCDC 778224' #TrackingRef 'Supporting.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common Bis(2-amino-1,3-benzothiazole-6-carboxylate)-cadmium(ii) _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 Cd N4 O4 S2' _chemical_formula_sum 'C16 H10 Cd N4 O4 S2' _chemical_formula_weight 498.80 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 triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall -P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4133(17) _cell_length_b 9.7073(19) _cell_length_c 11.035(2) _cell_angle_alpha 81.28(3) _cell_angle_beta 87.91(3) _cell_angle_gamma 75.48(3) _cell_volume 862.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2970 _cell_measurement_theta_min 3.0818 _cell_measurement_theta_max 27.4894 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3600 _exptl_crystal_size_mid 0.2600 _exptl_crystal_size_min 0.0600 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.921 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 492 _exptl_absorpt_coefficient_mu 1.541 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.7626 _exptl_absorpt_correction_T_max 0.9036 _exptl_absorpt_process_details 'NUMABS; Higashi, 2000' _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 'Rigaku Saturn 724 CCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7224 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0358 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 27.53 _reflns_number_total 3799 _reflns_number_gt 3627 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Crystalclear(Rigaku Inc., 2007)' _computing_cell_refinement 'Crystalclear(Rigaku Inc., 2007)' _computing_data_reduction 'Crystalclear(Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P. McArdle, 1995)' _computing_publication_material 'SHELXL-97-2 (Sheldrick, 1997)' _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^)+(0.0684P)^2^+1.2810P] 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 3799 _refine_ls_number_parameters 260 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.1033 _refine_ls_wR_factor_gt 0.1004 _refine_ls_goodness_of_fit_ref 0.912 _refine_ls_restrained_S_all 0.912 _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 0.25071(3) 0.47039(2) 0.51039(2) 0.03612(11) Uani 1 1 d . . . S2 S 0.57441(11) 0.06021(9) 0.77555(9) 0.0382(2) Uani 1 1 d . . . S3 S -0.15478(12) 0.87115(13) 1.05263(10) 0.0514(3) Uani 1 1 d . . . N3 N 0.3785(3) 0.2636(3) 0.6321(3) 0.0304(5) Uani 1 1 d . . . N4 N 0.5484(4) 0.3433(4) 0.7550(3) 0.0399(7) Uani 1 1 d . . . O1 O 0.0236(4) 0.4681(3) 0.6322(3) 0.0476(6) Uani 1 1 d . . . N1 N 0.1463(4) 0.7329(4) 1.1070(3) 0.0426(7) Uani 1 1 d . . . N2 N 0.0239(6) 0.8871(5) 1.2454(3) 0.0544(9) Uani 1 1 d . . . O3 O 0.4118(4) 0.6064(3) 0.5973(3) 0.0465(6) Uani 1 1 d . . . O4 O 0.1954(3) 0.7149(3) 0.4837(3) 0.0481(7) Uani 1 1 d . . . O2 O 0.2251(3) 0.4057(3) 0.3301(2) 0.0451(6) Uani 1 1 d . . . C1 C -0.0733(5) 0.5507(4) 0.6945(3) 0.0364(7) Uani 1 1 d . . . C2 C -0.0106(4) 0.6021(4) 0.7997(3) 0.0345(7) Uani 1 1 d . . . C3 C 0.1491(4) 0.5400(4) 0.8421(4) 0.0430(8) Uani 1 1 d . . . H3 H 0.2166 0.4690 0.8025 0.052 Uiso 1 1 calc R . . C4 C 0.2091(5) 0.5820(5) 0.9420(4) 0.0494(10) Uani 1 1 d . . . H4 H 0.3163 0.5405 0.9688 0.059 Uiso 1 1 calc R . . C5 C 0.1073(4) 0.6868(4) 1.0017(3) 0.0381(7) Uani 1 1 d . . . C6 C -0.0534(4) 0.7500(4) 0.9573(3) 0.0373(7) Uani 1 1 d . . . C7 C -0.1120(5) 0.7080(4) 0.8573(3) 0.0424(8) Uani 1 1 d . . . H7 H -0.2184 0.7505 0.8290 0.051 Uiso 1 1 calc R . . C8 C 0.0219(5) 0.8255(4) 1.1439(3) 0.0408(8) Uani 1 1 d . . . C10 C 0.3216(4) -0.1370(3) 0.5785(3) 0.0317(7) Uani 1 1 d . . . C11 C 0.2203(4) -0.0136(4) 0.5140(3) 0.0334(7) Uani 1 1 d . . . H11 H 0.1439 -0.0228 0.4589 0.040 Uiso 1 1 calc R . . C12 C 0.2310(4) 0.1229(4) 0.5302(3) 0.0325(7) Uani 1 1 d . . . H12 H 0.1618 0.2045 0.4874 0.039 Uiso 1 1 calc R . . C13 C 0.3471(4) 0.1351(3) 0.6116(3) 0.0286(6) Uani 1 1 d . . . C14 C 0.4442(4) 0.0106(4) 0.6795(3) 0.0320(6) Uani 1 1 d . . . C15 C 0.4337(4) -0.1259(4) 0.6644(3) 0.0355(7) Uani 1 1 d . . . H15 H 0.4992 -0.2075 0.7099 0.043 Uiso 1 1 calc R . . C16 C 0.4932(4) 0.2420(3) 0.7149(3) 0.0314(6) Uani 1 1 d . . . C17 C 0.3084(4) 0.7197(4) 0.5528(3) 0.0348(7) Uani 1 1 d . . . H1 H 0.635(5) 0.324(5) 0.795(4) 0.038(11) Uiso 1 1 d . . . H2 H 0.517(6) 0.421(5) 0.720(4) 0.041(12) Uiso 1 1 d . . . H23 H 0.091(7) 0.839(6) 1.306(5) 0.069(17) Uiso 1 1 d . . . H24 H -0.062(7) 0.932(6) 1.260(5) 0.066(18) Uiso 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 0.04570(17) 0.02530(16) 0.04093(16) -0.00689(11) -0.01583(11) -0.01196(11) S2 0.0399(4) 0.0282(4) 0.0473(5) -0.0080(4) -0.0200(4) -0.0054(3) S3 0.0405(5) 0.0621(7) 0.0518(5) -0.0284(5) -0.0124(4) 0.0007(4) N3 0.0326(13) 0.0219(12) 0.0386(14) -0.0066(11) -0.0094(11) -0.0076(10) N4 0.0413(16) 0.0283(16) 0.0523(18) -0.0095(14) -0.0219(14) -0.0075(13) O1 0.0504(15) 0.0523(16) 0.0470(15) -0.0220(13) 0.0006(12) -0.0168(13) N1 0.0353(15) 0.059(2) 0.0360(15) -0.0120(14) -0.0111(12) -0.0109(14) N2 0.054(2) 0.076(3) 0.0396(18) -0.0250(19) -0.0038(17) -0.018(2) O3 0.0591(17) 0.0243(12) 0.0584(16) -0.0071(11) -0.0174(13) -0.0113(11) O4 0.0534(16) 0.0298(13) 0.0660(18) -0.0112(12) -0.0233(14) -0.0135(11) O2 0.0486(15) 0.0421(14) 0.0457(14) -0.0132(12) -0.0196(12) -0.0067(12) C1 0.0480(19) 0.0275(16) 0.0347(16) -0.0025(13) -0.0112(14) -0.0112(14) C2 0.0392(17) 0.0312(16) 0.0324(16) -0.0040(13) -0.0097(13) -0.0067(13) C3 0.0352(17) 0.045(2) 0.046(2) -0.0155(17) -0.0074(15) 0.0015(15) C4 0.0304(17) 0.062(3) 0.053(2) -0.017(2) -0.0141(16) 0.0017(17) C5 0.0337(16) 0.048(2) 0.0345(16) -0.0105(15) -0.0084(13) -0.0098(15) C6 0.0366(17) 0.0388(18) 0.0368(17) -0.0102(14) -0.0088(14) -0.0060(14) C7 0.0374(17) 0.045(2) 0.0432(19) -0.0118(17) -0.0159(15) -0.0026(15) C8 0.0421(18) 0.051(2) 0.0355(17) -0.0083(16) -0.0047(14) -0.0209(16) C10 0.0350(16) 0.0257(15) 0.0377(16) -0.0110(13) -0.0042(13) -0.0092(12) C11 0.0355(16) 0.0313(16) 0.0380(17) -0.0097(14) -0.0087(13) -0.0129(13) C12 0.0342(16) 0.0260(15) 0.0390(16) -0.0057(13) -0.0101(13) -0.0086(12) C13 0.0291(14) 0.0240(14) 0.0347(15) -0.0093(12) -0.0035(12) -0.0069(11) C14 0.0296(15) 0.0277(15) 0.0405(17) -0.0112(13) -0.0067(13) -0.0061(12) C15 0.0372(17) 0.0265(16) 0.0430(18) -0.0066(14) -0.0110(14) -0.0060(13) C16 0.0291(14) 0.0280(15) 0.0383(16) -0.0095(13) -0.0053(12) -0.0059(12) C17 0.0429(18) 0.0258(16) 0.0404(17) -0.0114(14) -0.0014(14) -0.0130(14) _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 O2 2.209(3) . ? Cd1 O4 2.276(3) . ? Cd1 N3 2.279(3) . ? Cd1 O1 2.298(3) . ? Cd1 O3 2.424(3) . ? Cd1 C17 2.695(3) . ? S2 C14 1.749(3) . ? S2 C16 1.760(3) . ? S3 C6 1.739(4) . ? S3 C8 1.750(4) . ? N3 C16 1.309(4) . ? N3 C13 1.391(4) . ? N4 C16 1.326(4) . ? O1 C1 1.256(5) . ? N1 C8 1.296(5) . ? N1 C5 1.384(4) . ? N2 C8 1.350(5) . ? O3 C17 1.264(5) . ? O4 C17 1.254(4) . ? O2 C1 1.267(5) 2_566 ? C1 O2 1.267(5) 2_566 ? C1 C2 1.492(4) . ? C2 C7 1.381(5) . ? C2 C3 1.393(5) . ? C3 C4 1.385(5) . ? C4 C5 1.389(5) . ? C5 C6 1.409(5) . ? C6 C7 1.380(5) . ? C10 C11 1.394(5) . ? C10 C15 1.394(4) . ? C10 C17 1.492(4) 1_545 ? C11 C12 1.388(4) . ? C12 C13 1.389(4) . ? C13 C14 1.402(5) . ? C14 C15 1.385(4) . ? C17 C10 1.492(4) 1_565 ? 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 O2 Cd1 O4 107.50(11) . . ? O2 Cd1 N3 105.16(10) . . ? O4 Cd1 N3 144.94(10) . . ? O2 Cd1 O1 112.48(10) . . ? O4 Cd1 O1 92.30(11) . . ? N3 Cd1 O1 86.76(11) . . ? O2 Cd1 O3 136.90(11) . . ? O4 Cd1 O3 55.45(9) . . ? N3 Cd1 O3 91.55(9) . . ? O1 Cd1 O3 107.81(10) . . ? O2 Cd1 C17 126.92(11) . . ? O4 Cd1 C17 27.60(10) . . ? N3 Cd1 C17 118.25(10) . . ? O1 Cd1 C17 99.58(11) . . ? O3 Cd1 C17 27.95(10) . . ? C14 S2 C16 89.54(16) . . ? C6 S3 C8 88.83(18) . . ? C16 N3 C13 111.6(3) . . ? C16 N3 Cd1 129.7(2) . . ? C13 N3 Cd1 118.4(2) . . ? C1 O1 Cd1 138.4(3) . . ? C8 N1 C5 110.7(3) . . ? C17 O3 Cd1 88.0(2) . . ? C17 O4 Cd1 95.1(2) . . ? C1 O2 Cd1 104.9(2) 2_566 . ? O1 C1 O2 121.8(3) . 2_566 ? O1 C1 C2 120.3(3) . . ? O2 C1 C2 118.0(3) 2_566 . ? C7 C2 C3 120.0(3) . . ? C7 C2 C1 120.2(3) . . ? C3 C2 C1 119.8(3) . . ? C4 C3 C2 121.2(3) . . ? C3 C4 C5 119.2(3) . . ? N1 C5 C4 125.7(3) . . ? N1 C5 C6 115.1(3) . . ? C4 C5 C6 119.1(3) . . ? C7 C6 C5 121.3(3) . . ? C7 C6 S3 129.4(3) . . ? C5 C6 S3 109.1(3) . . ? C6 C7 C2 119.2(3) . . ? N1 C8 N2 123.7(4) . . ? N1 C8 S3 116.1(3) . . ? N2 C8 S3 120.2(3) . . ? C11 C10 C15 120.3(3) . . ? C11 C10 C17 118.6(3) . 1_545 ? C15 C10 C17 121.1(3) . 1_545 ? C12 C11 C10 121.4(3) . . ? C11 C12 C13 118.7(3) . . ? C12 C13 N3 125.2(3) . . ? C12 C13 C14 119.5(3) . . ? N3 C13 C14 115.3(3) . . ? C15 C14 C13 122.1(3) . . ? C15 C14 S2 128.9(3) . . ? C13 C14 S2 109.0(2) . . ? C14 C15 C10 117.9(3) . . ? N3 C16 N4 125.7(3) . . ? N3 C16 S2 114.6(2) . . ? N4 C16 S2 119.7(3) . . ? O4 C17 O3 120.9(3) . . ? O4 C17 C10 118.6(3) . 1_565 ? O3 C17 C10 120.4(3) . 1_565 ? O4 C17 Cd1 57.26(17) . . ? O3 C17 Cd1 64.01(18) . . ? C10 C17 Cd1 174.0(2) 1_565 . ? _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 1.221 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.085 #===END data_2 _database_code_depnum_ccdc_archive 'CCDC 871456' #TrackingRef 'Supporting.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 Cd N4 O4 S2' _chemical_formula_sum 'C16 H10 Cd N4 O4 S2' _chemical_formula_weight 498.80 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 _symmetry_space_group_name_HALL -C2yc 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 13.655(3) _cell_length_b 13.995(3) _cell_length_c 13.136(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.14(3) _cell_angle_gamma 90.00 _cell_volume 2503.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3747 _cell_measurement_theta_min 3.1096 _cell_measurement_theta_max 27.4894 _exptl_crystal_description column _exptl_crystal_colour yellow _exptl_crystal_size_max 0.2300 _exptl_crystal_size_mid 0.2100 _exptl_crystal_size_min 0.1400 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 1.061 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_min 0.9456 _exptl_absorpt_correction_T_max 0.9194 _exptl_absorpt_process_details 'NUMABS; Higashi, 2000' _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 'Rigaku Saturn 724 CCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10345 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0446 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.30 _diffrn_reflns_theta_max 27.51 _reflns_number_total 2844 _reflns_number_gt 2625 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Crystalclear(Rigaku Inc., 2007)' _computing_cell_refinement 'Crystalclear(Rigaku Inc., 2007)' _computing_data_reduction 'Crystalclear(Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P. McArdle, 1995)' _computing_publication_material 'SHELXL-97-2 (Sheldrick, 1997)' _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^)+(0.0743P)^2^+11.9358P] 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 refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2844 _refine_ls_number_parameters 130 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0781 _refine_ls_R_factor_gt 0.0723 _refine_ls_wR_factor_ref 0.1914 _refine_ls_wR_factor_gt 0.1873 _refine_ls_goodness_of_fit_ref 1.322 _refine_ls_restrained_S_all 1.322 _refine_ls_shift/su_max 4.784 _refine_ls_shift/su_mean 0.389 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 0.49400(4) 0.2500 0.0352(2) Uani 1 2 d S . . O1 O -0.1390(4) 0.5503(3) 0.1428(4) 0.0537(12) Uani 1 1 d . . . O2 O -0.1059(4) 0.6124(4) 0.2932(4) 0.0564(13) Uani 1 1 d . . . N2 N -0.0844(4) 0.4046(4) 0.0047(4) 0.0465(13) Uani 1 1 d . . . H2A H -0.1079 0.4528 0.0353 0.056 Uiso 1 1 calc R . . H2B H -0.1112 0.3862 -0.0533 0.056 Uiso 1 1 calc R . . N1 N 0.0391(4) 0.3813(4) 0.1349(4) 0.0399(12) Uani 1 1 d . . . S1 S 0.03979(14) 0.25915(13) -0.01375(12) 0.0467(4) Uani 1 1 d . . . C1 C -0.1553(5) 0.6117(5) 0.2082(5) 0.0418(14) Uani 1 1 d . . . C2 C -0.2345(5) 0.6843(5) 0.1890(5) 0.0417(14) Uani 1 1 d . . . C3 C -0.2452(5) 0.7559(5) 0.2607(5) 0.056(2) Uani 1 1 d . . . H3 H -0.2020 0.7585 0.3188 0.067 Uiso 1 1 calc R . . C4 C -0.0067(5) 0.3586(4) 0.0468(5) 0.0376(13) Uani 1 1 d . . . C5 C 0.1171(5) 0.3187(5) 0.1591(5) 0.0402(13) Uani 1 1 d . . . C6 C 0.1805(6) 0.3237(6) 0.2470(5) 0.057(2) Uani 1 1 d . . . H6 H 0.1733 0.3712 0.2953 0.068 Uiso 1 1 calc R . . C7 C 0.1292(5) 0.2474(4) 0.0872(5) 0.0393(13) Uani 1 1 d . . . C8 C 0.2048(4) 0.1795(4) 0.1004(4) 0.0438(14) Uani 1 1 d . . . H8 H 0.2136 0.1330 0.0513 0.053 Uiso 1 1 calc R . . Q1 C -0.1717(4) 0.0821(4) -0.0189(4) 0.181(6) Uiso 1 1 d R . . Q2 C -0.1715(4) 0.0245(4) 0.0794(4) 0.170(7) Uiso 1 1 d R . . Q3 C 0.0007(4) -0.0013(4) 0.0003(4) 0.217(13) Uiso 1 2 d SR . . Q4 C -0.0017(4) -0.0050(4) 0.1224(4) 0.231(10) Uiso 1 1 d R . . Q5 C 0.0007(4) -0.0082(4) 0.2503(4) 0.267(16) Uiso 1 2 d SR . . Q6 C -0.0859(4) -0.0021(4) 0.1912(4) 0.255(12) Uiso 1 1 d R . . Q7 C -0.0825(4) 0.0091(4) -0.0110(4) 0.261(12) Uiso 1 1 d 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 0.0358(4) 0.0312(3) 0.0376(4) 0.000 -0.0034(3) 0.000 O1 0.054(3) 0.045(3) 0.060(3) -0.009(2) -0.008(2) 0.016(2) O2 0.059(3) 0.070(3) 0.039(3) 0.001(2) -0.005(2) 0.027(3) N2 0.052(3) 0.048(3) 0.037(3) -0.004(2) -0.010(2) 0.012(3) N1 0.044(3) 0.038(3) 0.036(3) -0.004(2) -0.006(2) 0.011(2) S1 0.0538(10) 0.0451(9) 0.0393(8) -0.0100(7) -0.0091(7) 0.0097(8) C1 0.044(3) 0.040(3) 0.042(3) 0.006(3) 0.004(3) 0.007(3) C2 0.044(3) 0.042(3) 0.038(3) -0.001(3) -0.004(3) 0.008(3) C3 0.057(5) 0.064(5) 0.043(4) -0.014(3) -0.014(3) 0.024(4) C4 0.043(3) 0.037(3) 0.032(3) 0.002(2) 0.001(2) 0.001(3) C5 0.041(3) 0.040(3) 0.040(3) -0.001(3) 0.001(3) 0.007(3) C6 0.062(5) 0.061(4) 0.043(4) -0.018(3) -0.019(3) 0.025(4) C7 0.045(3) 0.040(3) 0.032(3) -0.003(2) -0.002(3) 0.006(3) C8 0.051(4) 0.041(3) 0.039(3) -0.004(3) -0.002(3) 0.009(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 2.276(5) . ? Cd1 N1 2.276(5) 2 ? Cd1 O2 2.297(5) 2 ? Cd1 O2 2.297(5) . ? Cd1 O1 2.413(5) 2 ? Cd1 O1 2.413(5) . ? Cd1 C1 2.711(6) 2 ? Cd1 C1 2.711(6) . ? O1 C1 1.248(8) . ? O2 C1 1.262(8) . ? N2 C4 1.327(8) . ? N1 C4 1.314(8) . ? N1 C5 1.397(8) . ? S1 C7 1.744(6) . ? S1 C4 1.745(6) . ? C1 C2 1.492(9) . ? C2 C3 1.390(9) . ? C2 C8 1.381(8) 3_455 ? C3 C6 1.391(9) 3_455 ? C5 C6 1.394(9) . ? C5 C7 1.392(8) . ? C6 C3 1.391(9) 3_545 ? C7 C8 1.404(8) . ? C8 C2 1.381(8) 3_545 ? Q1 Q2 1.5221 . ? Q1 Q7 1.5874 . ? Q2 Q7 1.7726 . ? Q2 Q6 1.8477 . ? Q3 Q7 1.1444 . ? Q3 Q7 1.120(12) 5 ? Q3 Q4 1.6075 . ? Q3 Q4 1.614(11) 5 ? Q4 Q6 1.5134 . ? Q4 Q5 1.6787 . ? Q4 Q7 1.925(12) 5 ? Q4 Q7 2.0120 . ? Q5 Q6 1.350(11) 2 ? Q5 Q6 1.3696 . ? Q5 Q4 1.673(11) 2 ? Q7 Q4 1.925(12) 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 Cd1 N1 92.2(3) . 2 ? N1 Cd1 O2 98.8(2) . 2 ? N1 Cd1 O2 147.83(18) 2 2 ? N1 Cd1 O2 147.83(18) . . ? N1 Cd1 O2 98.8(2) 2 . ? O2 Cd1 O2 87.7(3) 2 . ? N1 Cd1 O1 113.69(19) . 2 ? N1 Cd1 O1 92.92(17) 2 2 ? O2 Cd1 O1 54.98(17) 2 2 ? O2 Cd1 O1 95.91(19) . 2 ? N1 Cd1 O1 92.92(17) . . ? N1 Cd1 O1 113.69(19) 2 . ? O2 Cd1 O1 95.91(19) 2 . ? O2 Cd1 O1 54.98(17) . . ? O1 Cd1 O1 141.9(2) 2 . ? N1 Cd1 C1 109.8(2) . 2 ? N1 Cd1 C1 120.32(19) 2 2 ? O2 Cd1 C1 27.65(18) 2 2 ? O2 Cd1 C1 90.5(2) . 2 ? O1 Cd1 C1 27.41(17) 2 2 ? O1 Cd1 C1 119.39(19) . 2 ? N1 Cd1 C1 120.32(19) . . ? N1 Cd1 C1 109.8(2) 2 . ? O2 Cd1 C1 90.5(2) 2 . ? O2 Cd1 C1 27.65(18) . . ? O1 Cd1 C1 119.39(19) 2 . ? O1 Cd1 C1 27.41(17) . . ? C1 Cd1 C1 105.1(3) 2 . ? C1 O1 Cd1 89.7(4) . . ? C1 O2 Cd1 94.7(4) . . ? C4 N1 C5 110.8(5) . . ? C4 N1 Cd1 129.3(4) . . ? C5 N1 Cd1 119.7(4) . . ? C7 S1 C4 89.2(3) . . ? O1 C1 O2 120.2(6) . . ? O1 C1 C2 121.1(6) . . ? O2 C1 C2 118.7(6) . . ? O1 C1 Cd1 62.9(3) . . ? O2 C1 Cd1 57.6(3) . . ? C2 C1 Cd1 174.4(5) . . ? C3 C2 C8 121.4(6) . 3_455 ? C3 C2 C1 119.1(6) . . ? C8 C2 C1 119.6(6) 3_455 . ? C2 C3 C6 120.9(6) . 3_455 ? N1 C4 N2 124.4(6) . . ? N1 C4 S1 115.4(5) . . ? N2 C4 S1 120.2(5) . . ? C6 C5 N1 125.1(6) . . ? C6 C5 C7 120.0(6) . . ? N1 C5 C7 114.9(6) . . ? C5 C6 C3 118.5(6) . 3_545 ? C8 C7 C5 121.6(6) . . ? C8 C7 S1 128.7(5) . . ? C5 C7 S1 109.7(5) . . ? C7 C8 C2 117.6(5) . 3_545 ? Q2 Q1 Q7 69.5 . . ? Q1 Q2 Q7 57.0 . . ? Q1 Q2 Q6 138.0 . . ? Q7 Q2 Q6 94.8 . . ? Q7 Q3 Q7 178.3(5) . 5 ? Q7 Q3 Q4 92.4 . . ? Q7 Q3 Q4 87.9(6) 5 . ? Q7 Q3 Q4 86.7(4) . 5 ? Q7 Q3 Q4 93.0(8) 5 5 ? Q4 Q3 Q4 178.5(4) . 5 ? Q6 Q4 Q3 131.8 . . ? Q6 Q4 Q5 50.5 . . ? Q3 Q4 Q5 177.7 . . ? Q6 Q4 Q7 167.3(3) . 5 ? Q3 Q4 Q7 35.6(3) . 5 ? Q5 Q4 Q7 142.2(3) . 5 ? Q6 Q4 Q7 97.2 . . ? Q3 Q4 Q7 34.6 . . ? Q5 Q4 Q7 147.6 . . ? Q7 Q4 Q7 70.2(3) 5 . ? Q6 Q5 Q6 172.8 2 . ? Q6 Q5 Q4 58.9(4) 2 2 ? Q6 Q5 Q4 120.6(4) . 2 ? Q6 Q5 Q4 121.5(5) 2 . ? Q6 Q5 Q4 58.5 . . ? Q4 Q5 Q4 176.86(10) 2 . ? Q5 Q6 Q4 71.0 . . ? Q5 Q6 Q2 159.1 . . ? Q4 Q6 Q2 89.7 . . ? Q3 Q7 Q1 147.2 . . ? Q3 Q7 Q2 130.6 . . ? Q1 Q7 Q2 53.5 . . ? Q3 Q7 Q4 56.9(3) . 5 ? Q1 Q7 Q4 117.8(3) . 5 ? Q2 Q7 Q4 171.3(3) . 5 ? Q3 Q7 Q4 53.0 . . ? Q1 Q7 Q4 119.3 . . ? Q2 Q7 Q4 77.7 . . ? Q4 Q7 Q4 109.8(3) 5 . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 1.524 _refine_diff_density_min -0.845 _refine_diff_density_rms 0.162 #===END data_2SQUEEZE _database_code_depnum_ccdc_archive 'CCDC 871457' #TrackingRef 'Supporting.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 Cd N4 O4 S2' _chemical_formula_sum 'C16 H10 Cd N4 O4 S2' _chemical_formula_weight 498.80 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 _symmetry_space_group_name_HALL -C2yc 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 13.655(3) _cell_length_b 13.995(3) _cell_length_c 13.136(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.14(3) _cell_angle_gamma 90.00 _cell_volume 2503.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3747 _cell_measurement_theta_min 3.1096 _cell_measurement_theta_max 27.4894 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.2300 _exptl_crystal_size_mid 0.2100 _exptl_crystal_size_min 0.1400 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.323 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 1.061 _exptl_absorpt_correction_type Numerical _exptl_absorpt_correction_T_max 0.9456 _exptl_absorpt_correction_T_min 0.9194 _exptl_absorpt_process_details 'NUMABS; Higashi, 2000' _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 'Rigaku Saturn 724 CCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10345 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.0449 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.30 _diffrn_reflns_theta_max 27.51 _reflns_number_total 2844 _reflns_number_gt 2538 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Crystalclear(Rigaku Inc., 2007)' _computing_cell_refinement 'Crystalclear(Rigaku Inc., 2007)' _computing_data_reduction 'Crystalclear(Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEX (P. McArdle, 1995)' _computing_publication_material 'SHELXL-97-2 (Sheldrick, 1997)' _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^)+(0.0822P)^2^+7.3233P] 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 refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2844 _refine_ls_number_parameters 123 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.1793 _refine_ls_wR_factor_gt 0.1738 _refine_ls_goodness_of_fit_ref 1.239 _refine_ls_restrained_S_all 1.239 _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 0.49393(3) 0.2500 0.0355(2) Uani 1 2 d S . . N2 N -0.0848(4) 0.4049(3) 0.0043(3) 0.0473(11) Uani 1 1 d . . . H2A H -0.1083 0.4547 0.0353 0.057 Uiso 1 1 calc R . . H2B H -0.1125 0.3858 -0.0547 0.057 Uiso 1 1 calc R . . N1 N 0.0390(3) 0.3817(3) 0.1349(3) 0.0408(10) Uani 1 1 d . . . S1 S 0.03999(12) 0.25890(11) -0.01369(11) 0.0468(4) Uani 1 1 d . . . C4 C -0.0071(4) 0.3582(4) 0.0469(4) 0.0388(11) Uani 1 1 d . . . C5 C 0.1165(4) 0.3180(4) 0.1593(4) 0.0402(11) Uani 1 1 d . . . C6 C 0.1811(5) 0.3242(5) 0.2465(5) 0.0580(17) Uani 1 1 d . . . H6 H 0.1750 0.3738 0.2951 0.070 Uiso 1 1 calc R . . C7 C 0.1295(4) 0.2472(4) 0.0875(4) 0.0391(11) Uani 1 1 d . . . C8 C 0.2042(4) 0.1806(4) 0.1000(4) 0.0438(12) Uani 1 1 d . . . H8 H 0.2133 0.1337 0.0493 0.053 Uiso 1 1 calc R . . C3 C 0.2548(5) 0.2552(4) 0.2603(5) 0.0553(17) Uani 1 1 d . . . H3 H 0.2982 0.2572 0.3201 0.066 Uiso 1 1 calc R . . C1 C 0.3450(4) 0.1124(4) 0.2086(4) 0.0416(12) Uani 1 1 d . . . C2 C 0.2661(4) 0.1844(4) 0.1895(4) 0.0419(12) Uani 1 1 d . . . O1 O 0.3609(3) 0.0498(3) 0.1428(3) 0.0542(11) Uani 1 1 d . . . O2 O 0.3942(3) 0.1130(3) 0.2930(3) 0.0565(11) 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 0.0360(3) 0.0314(3) 0.0381(3) 0.000 -0.0034(2) 0.000 N2 0.054(3) 0.047(3) 0.039(2) -0.004(2) -0.012(2) 0.012(2) N1 0.045(3) 0.040(2) 0.036(2) -0.0048(18) -0.0055(19) 0.0104(19) S1 0.0535(9) 0.0456(8) 0.0396(7) -0.0095(6) -0.0091(6) 0.0091(6) C4 0.043(3) 0.039(3) 0.034(3) 0.001(2) 0.001(2) 0.001(2) C5 0.038(3) 0.045(3) 0.037(3) 0.000(2) 0.001(2) 0.008(2) C6 0.058(4) 0.065(4) 0.048(3) -0.017(3) -0.018(3) 0.022(3) C7 0.042(3) 0.039(3) 0.035(2) -0.003(2) -0.003(2) 0.005(2) C8 0.049(3) 0.041(3) 0.040(3) -0.006(2) -0.003(2) 0.008(2) C3 0.056(4) 0.060(4) 0.047(3) -0.013(3) -0.016(3) 0.024(3) C1 0.044(3) 0.040(3) 0.042(3) 0.006(2) 0.005(2) 0.007(2) C2 0.045(3) 0.043(3) 0.036(3) 0.000(2) -0.005(2) 0.009(2) O1 0.054(2) 0.047(2) 0.060(3) -0.008(2) -0.008(2) 0.015(2) O2 0.059(3) 0.069(3) 0.040(2) 0.000(2) -0.0062(19) 0.026(2) _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 2.270(4) 2 ? Cd1 N1 2.270(4) . ? Cd1 O2 2.302(4) 3_455 ? Cd1 O2 2.302(4) 4 ? Cd1 O1 2.412(4) 4 ? Cd1 O1 2.412(4) 3_455 ? Cd1 C1 2.712(5) 4 ? Cd1 C1 2.712(5) 3_455 ? N2 C4 1.334(7) . ? N2 H2A 0.8800 . ? N2 H2B 0.8800 . ? N1 C4 1.317(6) . ? N1 C5 1.404(7) . ? S1 C7 1.747(5) . ? S1 C4 1.747(5) . ? C5 C7 1.388(7) . ? C5 C6 1.398(8) . ? C6 C3 1.397(8) . ? C6 H6 0.9500 . ? C7 C8 1.383(7) . ? C8 C2 1.398(7) . ? C8 H8 0.9500 . ? C3 C2 1.375(7) . ? C3 H3 0.9500 . ? C1 O2 1.255(7) . ? C1 O1 1.261(7) . ? C1 C2 1.484(7) . ? C1 Cd1 2.712(5) 3_545 ? O1 Cd1 2.412(4) 3_545 ? O2 Cd1 2.302(4) 3_545 ? 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 92.5(2) 2 . ? N1 Cd1 O2 98.97(17) 2 3_455 ? N1 Cd1 O2 147.75(15) . 3_455 ? N1 Cd1 O2 147.75(16) 2 4 ? N1 Cd1 O2 98.97(17) . 4 ? O2 Cd1 O2 87.2(3) 3_455 4 ? N1 Cd1 O1 92.72(15) 2 4 ? N1 Cd1 O1 113.62(16) . 4 ? O2 Cd1 O1 95.95(16) 3_455 4 ? O2 Cd1 O1 55.06(14) 4 4 ? N1 Cd1 O1 113.62(16) 2 3_455 ? N1 Cd1 O1 92.72(15) . 3_455 ? O2 Cd1 O1 55.06(14) 3_455 3_455 ? O2 Cd1 O1 95.95(16) 4 3_455 ? O1 Cd1 O1 142.2(2) 4 3_455 ? N1 Cd1 C1 120.41(16) 2 4 ? N1 Cd1 C1 109.85(17) . 4 ? O2 Cd1 C1 90.14(17) 3_455 4 ? O2 Cd1 C1 27.45(15) 4 4 ? O1 Cd1 C1 27.70(15) 4 4 ? O1 Cd1 C1 119.30(17) 3_455 4 ? N1 Cd1 C1 109.85(17) 2 3_455 ? N1 Cd1 C1 120.41(16) . 3_455 ? O2 Cd1 C1 27.45(15) 3_455 3_455 ? O2 Cd1 C1 90.14(17) 4 3_455 ? O1 Cd1 C1 119.30(17) 4 3_455 ? O1 Cd1 C1 27.70(15) 3_455 3_455 ? C1 Cd1 C1 104.6(2) 4 3_455 ? C4 N2 H2A 120.0 . . ? C4 N2 H2B 120.0 . . ? H2A N2 H2B 120.0 . . ? C4 N1 C5 110.3(4) . . ? C4 N1 Cd1 129.6(4) . . ? C5 N1 Cd1 119.8(3) . . ? C7 S1 C4 89.3(2) . . ? N1 C4 N2 124.1(5) . . ? N1 C4 S1 115.5(4) . . ? N2 C4 S1 120.4(4) . . ? C7 C5 C6 119.9(5) . . ? C7 C5 N1 115.4(5) . . ? C6 C5 N1 124.7(5) . . ? C3 C6 C5 118.0(5) . . ? C3 C6 H6 121.0 . . ? C5 C6 H6 121.0 . . ? C8 C7 C5 121.9(5) . . ? C8 C7 S1 128.6(4) . . ? C5 C7 S1 109.5(4) . . ? C7 C8 C2 118.1(5) . . ? C7 C8 H8 121.0 . . ? C2 C8 H8 121.0 . . ? C2 C3 C6 121.7(5) . . ? C2 C3 H3 119.2 . . ? C6 C3 H3 119.2 . . ? O2 C1 O1 120.3(5) . . ? O2 C1 C2 118.7(5) . . ? O1 C1 C2 121.0(5) . . ? O2 C1 Cd1 57.8(3) . 3_545 ? O1 C1 Cd1 62.8(3) . 3_545 ? C2 C1 Cd1 174.8(4) . 3_545 ? C3 C2 C8 120.3(5) . . ? C3 C2 C1 119.4(5) . . ? C8 C2 C1 120.3(5) . . ? C1 O1 Cd1 89.5(3) . 3_545 ? C1 O2 Cd1 94.8(3) . 3_545 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2A O1 0.88 2.01 2.857(6) 162.4 3_455 N2 H2B O2 0.88 2.01 2.781(6) 145.8 8_455 _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.734 _refine_diff_density_min -0.506 _refine_diff_density_rms 0.148 #===END