# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H16 Cd2 N4 O4 S4' _chemical_formula_weight 729.41 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 P2(1)/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 7.3871(15) _cell_length_b 16.445(3) _cell_length_c 9.992(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.97(3) _cell_angle_gamma 90.00 _cell_volume 1209.3(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 11465 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 27.46 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.003 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 2.139 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.3929 _exptl_absorpt_correction_T_max 0.7849 _exptl_absorpt_process_details abscor _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Raxis Rapid IP' _diffrn_measurement_method '\w Oscillation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11465 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 27.46 _reflns_number_total 2769 _reflns_number_gt 2424 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto(Rigaku 2001)' _computing_cell_refinement 'Rapid Auto(Rigaku 2001)' _computing_data_reduction 'Rapid Auto(Rigaku 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0384P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2769 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0700 _refine_ls_wR_factor_gt 0.0678 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.002 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 0.255116(19) 0.968111(12) 0.018247(19) 0.02934(8) Uani 1 1 d . . . S1 S 0.31548(9) 0.96409(5) 0.26835(8) 0.0435(2) Uani 1 1 d . . . S2 S 0.79267(9) 1.12501(6) 0.18006(8) 0.0461(2) Uani 1 1 d . . . O1 O -0.0350(2) 0.94385(13) 0.09897(18) 0.0337(4) Uani 1 1 d . . . O2 O 0.4479(2) 1.08498(12) 0.01655(19) 0.0333(4) Uani 1 1 d . . . N1 N -0.0414(2) 0.92696(14) 0.2296(2) 0.0296(4) Uani 1 1 d . . . N2 N 0.4325(2) 1.13960(13) 0.1144(2) 0.0296(4) Uani 1 1 d . . . C1 C -0.2046(3) 0.9044(2) 0.2707(3) 0.0412(7) Uani 1 1 d . . . H1A H -0.3059 0.9028 0.2086 0.049 Uiso 1 1 calc R . . C2 C -0.2227(4) 0.8840(2) 0.4007(3) 0.0506(8) Uani 1 1 d . . . H2A H -0.3353 0.8688 0.4275 0.061 Uiso 1 1 calc R . . C3 C -0.0711(4) 0.8863(2) 0.4928(3) 0.0508(8) Uani 1 1 d . . . H3A H -0.0800 0.8717 0.5819 0.061 Uiso 1 1 calc R . . C4 C 0.0914(4) 0.9102(2) 0.4503(3) 0.0417(6) Uani 1 1 d . . . H4A H 0.1927 0.9119 0.5123 0.050 Uiso 1 1 calc R . . C5 C 0.1113(3) 0.93217(17) 0.3174(3) 0.0315(5) Uani 1 1 d . . . C6 C 0.2651(3) 1.17112(18) 0.1274(3) 0.0396(6) Uani 1 1 d . . . H6A H 0.1679 1.1552 0.0678 0.047 Uiso 1 1 calc R . . C7 C 0.2368(4) 1.22569(19) 0.2265(4) 0.0463(7) Uani 1 1 d . . . H7A H 0.1222 1.2482 0.2322 0.056 Uiso 1 1 calc R . . C8 C 0.3794(4) 1.24731(19) 0.3180(4) 0.0465(7) Uani 1 1 d . . . H8A H 0.3616 1.2828 0.3881 0.056 Uiso 1 1 calc R . . C9 C 0.5476(3) 1.21534(19) 0.3031(3) 0.0427(7) Uani 1 1 d . . . H9A H 0.6443 1.2300 0.3642 0.051 Uiso 1 1 calc R . . C10 C 0.5791(3) 1.16148(17) 0.1995(3) 0.0323(5) 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 0.02310(10) 0.03967(13) 0.02551(12) -0.00073(7) 0.00355(7) -0.00014(7) S1 0.0310(3) 0.0714(6) 0.0279(4) 0.0024(3) 0.0008(3) -0.0092(3) S2 0.0297(3) 0.0667(5) 0.0405(4) -0.0189(4) -0.0043(3) 0.0040(3) O1 0.0271(8) 0.0537(11) 0.0206(9) 0.0075(9) 0.0043(6) 0.0032(8) O2 0.0284(8) 0.0422(11) 0.0294(10) -0.0083(8) 0.0026(7) -0.0028(7) N1 0.0277(9) 0.0380(12) 0.0235(11) 0.0030(9) 0.0040(8) 0.0036(8) N2 0.0275(9) 0.0318(11) 0.0298(12) -0.0009(9) 0.0049(8) -0.0025(8) C1 0.0277(11) 0.0609(19) 0.0357(16) 0.0096(14) 0.0074(10) 0.0021(12) C2 0.0395(14) 0.076(2) 0.0379(18) 0.0153(16) 0.0126(11) -0.0030(14) C3 0.0528(16) 0.073(2) 0.0271(15) 0.0123(16) 0.0077(12) -0.0027(15) C4 0.0430(13) 0.0573(18) 0.0247(14) 0.0049(13) 0.0019(10) -0.0002(13) C5 0.0306(11) 0.0383(14) 0.0252(13) 0.0002(11) 0.0007(9) 0.0025(10) C6 0.0288(11) 0.0384(15) 0.0525(19) -0.0005(13) 0.0096(10) 0.0009(11) C7 0.0394(13) 0.0422(17) 0.059(2) -0.0021(15) 0.0163(12) 0.0035(12) C8 0.0568(16) 0.0359(15) 0.050(2) -0.0132(14) 0.0207(14) -0.0058(13) C9 0.0441(14) 0.0426(16) 0.0415(17) -0.0115(13) 0.0041(12) -0.0042(12) C10 0.0342(11) 0.0341(13) 0.0288(14) -0.0018(11) 0.0040(9) -0.0022(10) _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 2.3880(17) . ? Cd1 O2 2.3933(18) . ? Cd1 O1 2.4045(18) 3_575 ? Cd1 O2 2.4139(17) 3_675 ? Cd1 S1 2.5011(10) . ? Cd1 S2 2.5050(9) 3_675 ? S1 C5 1.708(3) . ? S2 C10 1.714(3) . ? S2 Cd1 2.5050(9) 3_675 ? O1 N1 1.340(3) . ? O1 Cd1 2.4045(18) 3_575 ? O2 N2 1.340(3) . ? O2 Cd1 2.4139(17) 3_675 ? N1 C1 1.358(3) . ? N1 C5 1.370(3) . ? N2 C6 1.357(3) . ? N2 C10 1.366(3) . ? C1 C2 1.359(4) . ? C2 C3 1.387(4) . ? C3 C4 1.365(4) . ? C4 C5 1.397(4) . ? C6 C7 1.365(4) . ? C7 C8 1.380(4) . ? C8 C9 1.369(4) . ? C9 C10 1.398(4) . ? 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 O2 133.53(7) . . ? O1 Cd1 O1 71.11(8) . 3_575 ? O2 Cd1 O1 83.73(7) . 3_575 ? O1 Cd1 O2 147.30(7) . 3_675 ? O2 Cd1 O2 74.97(7) . 3_675 ? O1 Cd1 O2 137.07(6) 3_575 3_675 ? O1 Cd1 S1 75.26(5) . . ? O2 Cd1 S1 88.49(5) . . ? O1 Cd1 S1 123.85(5) 3_575 . ? O2 Cd1 S1 92.80(6) 3_675 . ? O1 Cd1 S2 95.51(6) . 3_675 ? O2 Cd1 S2 121.90(5) . 3_675 ? O1 Cd1 S2 86.55(6) 3_575 3_675 ? O2 Cd1 S2 74.48(5) 3_675 3_675 ? S1 Cd1 S2 140.80(3) . 3_675 ? C5 S1 Cd1 102.09(9) . . ? C10 S2 Cd1 103.61(10) . 3_675 ? N1 O1 Cd1 118.19(13) . . ? N1 O1 Cd1 121.33(14) . 3_575 ? Cd1 O1 Cd1 108.89(8) . 3_575 ? N2 O2 Cd1 116.41(14) . . ? N2 O2 Cd1 118.92(12) . 3_675 ? Cd1 O2 Cd1 105.03(7) . 3_675 ? O1 N1 C1 117.3(2) . . ? O1 N1 C5 120.9(2) . . ? C1 N1 C5 121.8(2) . . ? O2 N2 C6 117.5(2) . . ? O2 N2 C10 121.17(19) . . ? C6 N2 C10 121.3(2) . . ? N1 C1 C2 121.3(3) . . ? C1 C2 C3 119.2(3) . . ? C4 C3 C2 118.8(3) . . ? C3 C4 C5 122.6(3) . . ? N1 C5 C4 116.3(2) . . ? N1 C5 S1 122.3(2) . . ? C4 C5 S1 121.38(19) . . ? N2 C6 C7 121.2(3) . . ? C6 C7 C8 119.6(3) . . ? C9 C8 C7 118.5(3) . . ? C8 C9 C10 122.3(3) . . ? N2 C10 C9 117.0(2) . . ? N2 C10 S2 121.7(2) . . ? C9 C10 S2 121.3(2) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.471 _refine_diff_density_min -0.834 _refine_diff_density_rms 0.147 _database_code_depnum_ccdc_archive 'CCDC 937873' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H8 Cd N2 O2 S2' _chemical_formula_weight 364.70 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 P2(1)/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 3.8452(8) _cell_length_b 18.753(4) _cell_length_c 8.0557(16) _cell_angle_alpha 90.00 _cell_angle_beta 93.49(3) _cell_angle_gamma 90.00 _cell_volume 579.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4778 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'thin platelet' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.66 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.089 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 356 _exptl_absorpt_coefficient_mu 2.231 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3198 _exptl_absorpt_correction_T_max 0.9320 _exptl_absorpt_process_details abscor _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku raxis Rapid IP' _diffrn_measurement_method '\w oscillation' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4778 _diffrn_reflns_av_R_equivalents 0.0485 _diffrn_reflns_av_sigmaI/netI 0.0360 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 27.48 _reflns_number_total 1276 _reflns_number_gt 1139 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto(Rigaku 2001)' _computing_cell_refinement 'Rapid Auto(Rigaku 2001)' _computing_data_reduction 'Rapid Auto(Rigaku 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0517P)^2^+0.1286P] 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 1276 _refine_ls_number_parameters 79 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0347 _refine_ls_R_factor_gt 0.0307 _refine_ls_wR_factor_ref 0.0844 _refine_ls_wR_factor_gt 0.0820 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _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 0.5000 0.03518(14) Uani 1 2 d S . . S1 S 0.44849(18) 0.60177(4) 0.50264(7) 0.03374(18) Uani 1 1 d . . . O1 O 0.1673(7) 0.51307(11) 0.7743(3) 0.0415(5) Uani 1 1 d . . . N1 N 0.3058(5) 0.57520(11) 0.8218(2) 0.0292(4) Uani 1 1 d . . . C1 C 0.3118(7) 0.58990(16) 0.9875(3) 0.0371(6) Uani 1 1 d . . . H1A H 0.2239 0.5566 1.0596 0.045 Uiso 1 1 calc R . . C2 C 0.4441(9) 0.65238(18) 1.0493(4) 0.0461(7) Uani 1 1 d . . . H2A H 0.4501 0.6614 1.1629 0.055 Uiso 1 1 calc R . . C3 C 0.5697(9) 0.70235(18) 0.9417(4) 0.0467(7) Uani 1 1 d . . . H3A H 0.6535 0.7460 0.9815 0.056 Uiso 1 1 calc R . . C4 C 0.5688(8) 0.68659(14) 0.7766(4) 0.0391(6) Uani 1 1 d . . . H4A H 0.6563 0.7200 0.7047 0.047 Uiso 1 1 calc R . . C5 C 0.4407(7) 0.62183(13) 0.7117(3) 0.0299(5) 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 0.0366(2) 0.0408(2) 0.0278(2) -0.00439(9) -0.00031(13) -0.00722(10) S1 0.0370(3) 0.0366(4) 0.0280(3) 0.0016(2) 0.0053(3) -0.0024(3) O1 0.0603(15) 0.0320(10) 0.0314(11) 0.0001(8) -0.0030(10) -0.0128(9) N1 0.0332(10) 0.0296(11) 0.0246(10) 0.0000(8) 0.0006(8) -0.0013(8) C1 0.0465(14) 0.0396(14) 0.0251(12) 0.0027(10) 0.0012(10) 0.0005(11) C2 0.0579(19) 0.0444(17) 0.0357(14) -0.0093(13) -0.0008(13) 0.0019(14) C3 0.0532(17) 0.0380(16) 0.0481(17) -0.0104(14) -0.0038(13) -0.0080(13) C4 0.0395(14) 0.0319(14) 0.0456(15) 0.0031(12) 0.0016(12) -0.0035(11) C5 0.0293(11) 0.0323(13) 0.0280(12) 0.0018(10) 0.0008(9) 0.0016(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O1 2.277(2) 3_566 ? Cd1 O1 2.277(2) . ? Cd1 S1 2.5715(8) 3_566 ? Cd1 S1 2.5715(8) . ? Cd1 S1 2.8541(9) 1_455 ? Cd1 S1 2.8541(9) 3_666 ? S1 C5 1.728(3) . ? S1 Cd1 2.8541(9) 1_655 ? O1 N1 1.328(3) . ? N1 C1 1.361(3) . ? N1 C5 1.370(3) . ? C1 C2 1.360(4) . ? C2 C3 1.383(5) . ? C3 C4 1.362(4) . ? C4 C5 1.400(4) . ? 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 180.000(1) 3_566 . ? O1 Cd1 S1 76.26(6) 3_566 3_566 ? O1 Cd1 S1 103.74(6) . 3_566 ? O1 Cd1 S1 103.74(6) 3_566 . ? O1 Cd1 S1 76.26(6) . . ? S1 Cd1 S1 180.0 3_566 . ? O1 Cd1 S1 85.02(7) 3_566 1_455 ? O1 Cd1 S1 94.99(7) . 1_455 ? S1 Cd1 S1 89.89(3) 3_566 1_455 ? S1 Cd1 S1 90.11(3) . 1_455 ? O1 Cd1 S1 94.98(7) 3_566 3_666 ? O1 Cd1 S1 85.02(7) . 3_666 ? S1 Cd1 S1 90.11(3) 3_566 3_666 ? S1 Cd1 S1 89.89(3) . 3_666 ? S1 Cd1 S1 180.0 1_455 3_666 ? C5 S1 Cd1 96.79(9) . . ? C5 S1 Cd1 102.11(9) . 1_655 ? Cd1 S1 Cd1 90.11(3) . 1_655 ? N1 O1 Cd1 117.30(16) . . ? O1 N1 C1 116.3(2) . . ? O1 N1 C5 122.3(2) . . ? C1 N1 C5 121.4(2) . . ? C2 C1 N1 121.1(3) . . ? C1 C2 C3 119.4(3) . . ? C4 C3 C2 119.0(3) . . ? C3 C4 C5 122.2(3) . . ? N1 C5 C4 116.8(2) . . ? N1 C5 S1 121.46(19) . . ? C4 C5 S1 121.8(2) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 0.359 _refine_diff_density_min -0.525 _refine_diff_density_rms 0.126 _database_code_depnum_ccdc_archive 'CCDC 937874'