data_corin2 _audit_creation_method SHELXLTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H24 As2 Cl2 S4' _chemical_formula_weight 613.37 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 8.8381(9) _cell_length_b 11.7662(12) _cell_length_c 23.360(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2429.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3981 _cell_measurement_theta_min 2.89 _cell_measurement_theta_max 26.63 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.677 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 3.321 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.5155 _exptl_absorpt_correction_T_max 0.9675 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 Apex CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25132 _diffrn_reflns_av_R_equivalents 0.0576 _diffrn_reflns_av_sigmaI/netI 0.0293 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 27.00 _reflns_number_total 2652 _reflns_number_gt 2138 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+2.8414P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2652 _refine_ls_number_parameters 175 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0801 _refine_ls_wR_factor_gt 0.0688 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.120 _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 As1 As 0.11796(4) 0.89745(3) 0.369205(14) 0.02556(11) Uani 1 1 d . . . Cl1 Cl 0.37328(9) 0.90433(8) 0.36404(4) 0.0371(2) Uani 1 1 d . . . S1 S 0.05684(12) 1.07819(8) 0.35681(4) 0.0365(2) Uani 1 1 d . . . S2 S 0.06525(12) 0.85137(9) 0.27956(4) 0.0403(2) Uani 1 1 d . . . C1 C 0.0445(4) 1.1211(3) 0.43199(15) 0.0299(8) Uani 1 1 d . . . C2 C 0.1970(4) 1.1419(3) 0.45993(16) 0.0287(8) Uani 1 1 d . . . C3 C 0.1838(3) 1.1917(3) 0.51889(14) 0.0246(7) Uani 1 1 d . . . C4 C 0.1135(4) 1.2966(3) 0.52765(16) 0.0286(8) Uani 1 1 d . . . C5 C 0.0984(4) 1.3402(3) 0.58181(16) 0.0294(8) Uani 1 1 d . . . C6 C 0.1548(3) 1.2844(3) 0.62952(15) 0.0297(8) Uani 1 1 d . . . C7 C 0.2281(4) 1.1820(4) 0.62079(17) 0.0325(9) Uani 1 1 d . . . C8 C 0.2415(4) 1.1353(3) 0.56620(16) 0.0292(8) Uani 1 1 d . . . C9 C 0.1258(5) 1.3303(4) 0.68901(19) 0.0406(10) Uani 1 1 d . . . C10 C -0.0325(4) 1.3013(4) 0.71063(18) 0.0385(9) Uani 1 1 d . . . H1A H -0.009(4) 1.063(3) 0.4572(15) 0.036(10) Uiso 1 1 d . . . H1B H -0.011(4) 1.188(3) 0.4318(14) 0.024(9) Uiso 1 1 d . . . H2A H 0.249(4) 1.185(3) 0.4393(14) 0.026(10) Uiso 1 1 d . . . H2B H 0.249(4) 1.068(3) 0.4620(14) 0.029(9) Uiso 1 1 d . . . H4 H 0.076(4) 1.331(3) 0.4977(15) 0.029(10) Uiso 1 1 d . . . H5 H 0.049(4) 1.404(3) 0.5845(15) 0.030(10) Uiso 1 1 d . . . H7 H 0.259(4) 1.141(3) 0.6430(17) 0.039(13) Uiso 1 1 d . . . H8 H 0.293(4) 1.062(3) 0.5577(15) 0.035(10) Uiso 1 1 d . . . H9A H 0.183(5) 1.302(3) 0.7099(17) 0.037(13) Uiso 1 1 d . . . H9B H 0.136(5) 1.415(4) 0.6858(19) 0.066(15) Uiso 1 1 d . . . H10A H -0.044(5) 1.328(3) 0.7475(19) 0.053(12) Uiso 1 1 d . . . H10B H -0.113(5) 1.335(4) 0.680(2) 0.074(15) 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 As1 0.02444(18) 0.0302(2) 0.02208(18) -0.00145(15) -0.00152(13) -0.00236(14) Cl1 0.0252(4) 0.0392(5) 0.0469(6) -0.0036(4) 0.0003(4) -0.0007(4) S1 0.0475(6) 0.0359(5) 0.0261(5) 0.0017(4) -0.0045(4) 0.0135(4) S2 0.0443(6) 0.0547(6) 0.0219(5) -0.0048(4) -0.0019(4) -0.0096(5) C1 0.0279(18) 0.032(2) 0.0299(19) -0.0021(16) 0.0024(15) 0.0051(16) C2 0.0214(17) 0.031(2) 0.034(2) -0.0001(16) 0.0023(15) 0.0024(16) C3 0.0158(15) 0.0267(17) 0.0312(18) -0.0020(14) 0.0029(13) -0.0018(13) C4 0.0271(18) 0.0266(18) 0.032(2) 0.0014(15) 0.0022(15) -0.0002(15) C5 0.0213(17) 0.0227(18) 0.044(2) -0.0028(16) 0.0053(15) -0.0005(14) C6 0.0160(15) 0.038(2) 0.0357(19) -0.0092(16) 0.0021(14) -0.0080(14) C7 0.0199(17) 0.043(2) 0.034(2) 0.0004(18) -0.0044(15) 0.0024(15) C8 0.0206(17) 0.0286(19) 0.038(2) -0.0019(16) 0.0000(15) 0.0018(14) C9 0.027(2) 0.052(3) 0.042(2) -0.014(2) -0.0061(19) -0.007(2) C10 0.033(2) 0.049(2) 0.034(2) -0.0198(19) 0.0016(17) -0.0063(18) _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 As1 S2 2.2128(10) . ? As1 S1 2.2132(10) . ? As1 Cl1 2.2613(9) . ? S1 C1 1.830(4) . ? S2 C10 1.834(4) 5_576 ? C1 C2 1.517(5) . ? C1 H1A 1.02(4) . ? C1 H1B 0.93(3) . ? C2 C3 1.501(5) . ? C2 H2A 0.84(3) . ? C2 H2B 0.98(4) . ? C3 C8 1.386(5) . ? C3 C4 1.397(5) . ? C4 C5 1.372(5) . ? C4 H4 0.88(3) . ? C5 C6 1.386(5) . ? C5 H5 0.87(3) . ? C6 C7 1.383(5) . ? C6 C9 1.513(5) . ? C7 C8 1.394(5) . ? C7 H7 0.76(4) . ? C8 H8 0.99(4) . ? C9 C10 1.526(5) . ? C9 H9A 0.78(4) . ? C9 H9B 1.01(5) . ? C10 S2 1.834(4) 5_576 ? C10 H10A 0.92(4) . ? C10 H10B 1.09(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 S2 As1 S1 93.45(4) . . ? S2 As1 Cl1 99.69(4) . . ? S1 As1 Cl1 101.66(4) . . ? C1 S1 As1 98.86(13) . . ? C10 S2 As1 98.91(13) 5_576 . ? C2 C1 S1 113.9(3) . . ? C2 C1 H1A 106(2) . . ? S1 C1 H1A 113(2) . . ? C2 C1 H1B 109(2) . . ? S1 C1 H1B 105(2) . . ? H1A C1 H1B 109(3) . . ? C3 C2 C1 112.9(3) . . ? C3 C2 H2A 109(2) . . ? C1 C2 H2A 110(2) . . ? C3 C2 H2B 110(2) . . ? C1 C2 H2B 107(2) . . ? H2A C2 H2B 108(3) . . ? C8 C3 C4 118.0(3) . . ? C8 C3 C2 121.1(3) . . ? C4 C3 C2 120.9(3) . . ? C5 C4 C3 120.6(3) . . ? C5 C4 H4 122(2) . . ? C3 C4 H4 118(2) . . ? C4 C5 C6 122.0(3) . . ? C4 C5 H5 116(2) . . ? C6 C5 H5 122(2) . . ? C7 C6 C5 117.5(3) . . ? C7 C6 C9 121.7(4) . . ? C5 C6 C9 120.6(3) . . ? C6 C7 C8 121.2(4) . . ? C6 C7 H7 129(3) . . ? C8 C7 H7 110(3) . . ? C3 C8 C7 120.6(3) . . ? C3 C8 H8 115(2) . . ? C7 C8 H8 124(2) . . ? C6 C9 C10 112.3(3) . . ? C6 C9 H9A 108(3) . . ? C10 C9 H9A 107(3) . . ? C6 C9 H9B 106(3) . . ? C10 C9 H9B 109(3) . . ? H9A C9 H9B 114(4) . . ? C9 C10 S2 113.9(3) . 5_576 ? C9 C10 H10A 110(3) . . ? S2 C10 H10A 101(3) 5_576 . ? C9 C10 H10B 107(2) . . ? S2 C10 H10B 110(3) 5_576 . ? H10A C10 H10B 115(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S2 As1 S1 C1 165.23(13) . . . . ? Cl1 As1 S1 C1 -94.13(13) . . . . ? S1 As1 S2 C10 -157.29(13) . . . 5_576 ? Cl1 As1 S2 C10 100.25(13) . . . 5_576 ? As1 S1 C1 C2 78.5(3) . . . . ? S1 C1 C2 C3 172.4(2) . . . . ? C1 C2 C3 C8 119.7(4) . . . . ? C1 C2 C3 C4 -60.5(4) . . . . ? C8 C3 C4 C5 -1.9(5) . . . . ? C2 C3 C4 C5 178.3(3) . . . . ? C3 C4 C5 C6 1.7(5) . . . . ? C4 C5 C6 C7 0.1(5) . . . . ? C4 C5 C6 C9 -175.3(3) . . . . ? C5 C6 C7 C8 -1.5(5) . . . . ? C9 C6 C7 C8 173.8(3) . . . . ? C4 C3 C8 C7 0.5(5) . . . . ? C2 C3 C8 C7 -179.7(3) . . . . ? C6 C7 C8 C3 1.2(5) . . . . ? C7 C6 C9 C10 -96.1(5) . . . . ? C5 C6 C9 C10 79.1(5) . . . . ? C6 C9 C10 S2 64.7(5) . . . 5_576 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.492 _refine_diff_density_min -0.375 _refine_diff_density_rms 0.080