# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 186/1226 data_POB9707 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C15 H30 N3 O3 S3 In' _chemical_formula_weight 511.42 _chemical_melting_point ? _chemical_compound_source ? 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' 'In' 'In' -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.588(5) _cell_length_b 9.740(5) _cell_length_c 13.790(6) _cell_angle_alpha 80.46(3) _cell_angle_beta 78.58(3) _cell_angle_gamma 63.55(3) _cell_volume 1125.7(9) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 4.95 _cell_measurement_theta_max 12.56 _exptl_crystal_description 'thin plates' _exptl_crystal_colour Clear _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method ? _exptl_crystal_F_000 524 _exptl_absorpt_coefficient_mu 1.346 _exptl_absorpt_correction_type Semi-empirical _exptl_absorpt_correction_T_min 0.6342 _exptl_absorpt_correction_T_max 0.9577 _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 8.48 _diffrn_reflns_number 4039 _diffrn_reflns_av_R_equivalents 0.0245 _diffrn_reflns_av_sigmaI/netI 0.0475 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 24.99 _reflns_number_total 3788 _reflns_number_observed 3208 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0323P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3788 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_obs 0.0325 _refine_ls_wR_factor_all 0.0709 _refine_ls_wR_factor_obs 0.0659 _refine_ls_goodness_of_fit_all 1.038 _refine_ls_goodness_of_fit_obs 1.055 _refine_ls_restrained_S_all 1.038 _refine_ls_restrained_S_obs 1.055 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In In 0.09071(3) 0.23462(3) 0.26966(2) 0.02475(8) Uani 1 d . . S1 S -0.15958(11) 0.45168(10) 0.32939(7) 0.0287(2) Uani 1 d . . S2 S 0.26149(11) 0.15930(11) 0.40549(7) 0.0306(2) Uani 1 d . . S3 S 0.18682(12) 0.03211(11) 0.15120(8) 0.0335(2) Uani 1 d . . O1 O -0.0342(3) 0.4153(3) 0.1461(2) 0.0336(6) Uani 1 d . . C1 C -0.1544(4) 0.4991(4) 0.2009(3) 0.0250(7) Uani 1 d . . N1 N -0.2750(4) 0.6177(4) 0.1633(3) 0.0299(7) Uani 1 d . . O2 O 0.2862(3) 0.3098(3) 0.2344(2) 0.0302(6) Uani 1 d . . C2 C 0.3539(4) 0.2473(4) 0.3112(3) 0.0251(7) Uani 1 d . . N2 N 0.4893(4) 0.2476(4) 0.3194(3) 0.0288(6) Uani 1 d . . O3 O 0.0165(3) 0.0382(3) 0.3225(2) 0.0342(6) Uani 1 d . . C3 C 0.0866(4) -0.0420(4) 0.2499(3) 0.0299(8) Uani 1 d . . N3 N 0.0855(4) -0.1777(4) 0.2491(3) 0.0328(7) Uani 1 d . . C4 C -0.4136(5) 0.7172(5) 0.2261(3) 0.0369(9) Uani 1 d . . H4A H -0.4276(5) 0.6586(5) 0.2893(3) 0.044 Uiso 1 calc R . H4B H -0.5067(5) 0.7488(5) 0.1936(3) 0.044 Uiso 1 calc R . C5 C -0.4027(7) 0.8572(6) 0.2465(6) 0.071(2) Uani 1 d . . H5A H -0.4976(7) 0.9188(6) 0.2884(6) 0.106 Uiso 1 calc R . H5B H -0.3913(7) 0.9171(6) 0.1844(6) 0.106 Uiso 1 calc R . H5C H -0.3122(7) 0.8269(6) 0.2801(6) 0.106 Uiso 1 calc R . C6 C -0.2682(5) 0.6561(5) 0.0547(3) 0.0381(9) Uani 1 d . . H6A H -0.1603(5) 0.5992(5) 0.0228(3) 0.046 Uiso 1 calc R . H6B H -0.2953(5) 0.7663(5) 0.0400(3) 0.046 Uiso 1 calc R . C7 C -0.3767(7) 0.6187(9) 0.0123(4) 0.072(2) Uani 1 d . . H7A H -0.3680(7) 0.6459(9) -0.0588(4) 0.108 Uiso 1 calc R . H7B H -0.4839(7) 0.6764(9) 0.0427(4) 0.108 Uiso 1 calc R . H7C H -0.3489(7) 0.5093(9) 0.0255(4) 0.108 Uiso 1 calc R . C8 C 0.5648(5) 0.3208(5) 0.2378(3) 0.0381(9) Uani 1 d . . H8A H 0.6150(5) 0.3708(5) 0.2656(3) 0.046 Uiso 1 calc R . H8B H 0.4842(5) 0.4006(5) 0.2001(3) 0.046 Uiso 1 calc R . C9 C 0.6861(6) 0.2062(7) 0.1688(4) 0.0559(13) Uani 1 d . . H9A H 0.7330(6) 0.2586(7) 0.1162(4) 0.084 Uiso 1 calc R . H9B H 0.6364(6) 0.1580(7) 0.1401(4) 0.084 Uiso 1 calc R . H9C H 0.7672(6) 0.1282(7) 0.2056(4) 0.084 Uiso 1 calc R . C10 C 0.5719(5) 0.1767(5) 0.4052(3) 0.0340(8) Uani 1 d . . H10A H 0.6854(5) 0.1370(5) 0.3831(3) 0.041 Uiso 1 calc R . H10B H 0.5489(5) 0.0890(5) 0.4347(3) 0.041 Uiso 1 calc R . C11 C 0.5280(7) 0.2849(7) 0.4831(4) 0.0548(13) Uani 1 d . . H11A H 0.5866(7) 0.2311(7) 0.5381(4) 0.082 Uiso 1 calc R . H11B H 0.4161(7) 0.3227(7) 0.5067(4) 0.082 Uiso 1 calc R . H11C H 0.5527(7) 0.3708(7) 0.4550(4) 0.082 Uiso 1 calc R . C12 C 0.0087(6) -0.2406(5) 0.3360(4) 0.0407(10) Uani 1 d . . H12A H -0.0365(6) -0.3006(5) 0.3138(4) 0.049 Uiso 1 calc R . H12B H -0.0773(6) -0.1556(5) 0.3706(4) 0.049 Uiso 1 calc R . C13 C 0.1230(8) -0.3416(7) 0.4066(4) 0.065(2) Uani 1 d . . H13A H 0.0688(8) -0.3812(7) 0.4630(4) 0.098 Uiso 1 calc R . H13B H 0.1665(8) -0.2820(7) 0.4296(4) 0.098 Uiso 1 calc R . H13C H 0.2073(8) -0.4269(7) 0.3729(4) 0.098 Uiso 1 calc R . C14 C 0.1521(5) -0.2683(5) 0.1617(4) 0.0388(9) Uani 1 d . . H14A H 0.1897(5) -0.3781(5) 0.1842(4) 0.047 Uiso 1 calc R . H14B H 0.2425(5) -0.2507(5) 0.1258(4) 0.047 Uiso 1 calc R . C15 C 0.0330(6) -0.2261(6) 0.0922(4) 0.0517(12) Uani 1 d . . H15A H 0.0813(6) -0.2880(6) 0.0360(4) 0.078 Uiso 1 calc R . H15B H -0.0030(6) -0.1179(6) 0.0687(4) 0.078 Uiso 1 calc R . H15C H -0.0557(6) -0.2453(6) 0.1271(4) 0.078 Uiso 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 In 0.02108(12) 0.02209(12) 0.02950(14) -0.00023(9) -0.00378(9) -0.00843(9) S1 0.0260(4) 0.0296(4) 0.0248(5) -0.0028(3) -0.0036(3) -0.0068(3) S2 0.0269(4) 0.0356(5) 0.0264(5) 0.0063(4) -0.0042(4) -0.0135(4) S3 0.0357(5) 0.0290(4) 0.0340(5) -0.0035(4) 0.0001(4) -0.0140(4) O1 0.0276(13) 0.0302(13) 0.0278(14) -0.0005(11) 0.0009(11) -0.0015(11) C1 0.024(2) 0.023(2) 0.029(2) -0.0007(14) -0.0059(14) -0.0106(14) N1 0.025(2) 0.0275(15) 0.029(2) -0.0004(13) -0.0031(13) -0.0049(13) O2 0.0303(13) 0.0352(13) 0.0272(14) 0.0059(11) -0.0064(11) -0.0179(11) C2 0.025(2) 0.0205(15) 0.028(2) -0.0036(13) 0.0000(14) -0.0085(13) N2 0.026(2) 0.0304(15) 0.030(2) 0.0005(13) -0.0061(13) -0.0129(13) O3 0.0360(14) 0.0294(13) 0.038(2) -0.0069(11) 0.0023(12) -0.0166(12) C3 0.025(2) 0.025(2) 0.039(2) 0.001(2) -0.008(2) -0.0097(14) N3 0.035(2) 0.0237(15) 0.038(2) -0.0022(13) -0.0046(15) -0.0113(13) C4 0.023(2) 0.034(2) 0.039(2) -0.004(2) -0.005(2) 0.001(2) C5 0.047(3) 0.048(3) 0.106(6) -0.036(3) 0.004(3) -0.007(2) C6 0.037(2) 0.038(2) 0.028(2) 0.006(2) -0.004(2) -0.009(2) C7 0.060(3) 0.128(6) 0.030(3) 0.000(3) -0.008(2) -0.045(4) C8 0.037(2) 0.042(2) 0.043(2) 0.010(2) -0.009(2) -0.028(2) C9 0.037(2) 0.076(3) 0.043(3) 0.006(3) 0.007(2) -0.022(2) C10 0.028(2) 0.038(2) 0.033(2) 0.000(2) -0.009(2) -0.011(2) C11 0.056(3) 0.069(3) 0.041(3) -0.011(2) -0.010(2) -0.024(3) C12 0.048(2) 0.034(2) 0.046(3) 0.003(2) -0.006(2) -0.025(2) C13 0.081(4) 0.060(3) 0.048(3) 0.015(3) -0.017(3) -0.027(3) C14 0.040(2) 0.027(2) 0.048(3) -0.012(2) -0.001(2) -0.013(2) C15 0.057(3) 0.060(3) 0.046(3) -0.013(2) -0.004(2) -0.031(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 In O2 2.243(3) . ? In O3 2.290(3) . ? In O1 2.318(3) . ? In S1 2.486(2) . ? In S3 2.502(2) . ? In S2 2.5331(15) . ? S1 C1 1.752(4) . ? S2 C2 1.750(4) . ? S3 C3 1.753(4) . ? O1 C1 1.260(5) . ? C1 N1 1.337(5) . ? N1 C4 1.460(5) . ? N1 C6 1.478(5) . ? O2 C2 1.273(5) . ? C2 N2 1.326(5) . ? N2 C10 1.455(5) . ? N2 C8 1.473(5) . ? O3 C3 1.261(5) . ? C3 N3 1.329(5) . ? N3 C12 1.471(5) . ? N3 C14 1.478(5) . ? C4 C5 1.488(7) . ? C6 C7 1.485(7) . ? C8 C9 1.503(7) . ? C10 C11 1.497(6) . ? C12 C13 1.503(7) . ? C14 C15 1.508(7) . ? 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 In O3 147.61(10) . . ? O2 In O1 89.05(11) . . ? O3 In O1 117.80(11) . . ? O2 In S1 109.94(9) . . ? O3 In S1 98.39(9) . . ? O1 In S1 64.96(8) . . ? O2 In S3 100.30(8) . . ? O3 In S3 65.12(8) . . ? O1 In S3 88.61(8) . . ? S1 In S3 138.59(4) . . ? O2 In S2 65.38(8) . . ? O3 In S2 92.66(9) . . ? O1 In S2 148.61(8) . . ? S1 In S2 105.45(5) . . ? S3 In S2 112.69(5) . . ? C1 S1 In 79.99(13) . . ? C2 S2 In 77.69(13) . . ? C3 S3 In 79.11(14) . . ? C1 O1 In 97.6(2) . . ? O1 C1 N1 121.9(4) . . ? O1 C1 S1 117.2(3) . . ? N1 C1 S1 120.9(3) . . ? C1 N1 C4 122.4(3) . . ? C1 N1 C6 120.1(3) . . ? C4 N1 C6 117.5(3) . . ? C2 O2 In 99.4(2) . . ? O2 C2 N2 121.6(3) . . ? O2 C2 S2 117.1(3) . . ? N2 C2 S2 121.3(3) . . ? C2 N2 C10 123.7(3) . . ? C2 N2 C8 119.7(3) . . ? C10 N2 C8 116.6(3) . . ? C3 O3 In 98.4(2) . . ? O3 C3 N3 121.1(4) . . ? O3 C3 S3 117.3(3) . . ? N3 C3 S3 121.6(3) . . ? C3 N3 C12 120.0(4) . . ? C3 N3 C14 123.0(4) . . ? C12 N3 C14 116.9(3) . . ? N1 C4 C5 113.0(4) . . ? N1 C6 C7 112.5(4) . . ? N2 C8 C9 111.9(4) . . ? N2 C10 C11 113.4(4) . . ? N3 C12 C13 111.5(4) . . ? N3 C14 C15 112.1(4) . . ? _refine_diff_density_max 0.618 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.085 #===END data_POB9710 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C9 H20 N O S In' _chemical_formula_weight 305.14 _chemical_melting_point ? _chemical_compound_source ? 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' 'In' 'In' -0.7276 1.3100 '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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.4768(5) _cell_length_b 7.9916(11) _cell_length_c 18.1539(13) _cell_angle_alpha 90.00 _cell_angle_beta 95.287(6) _cell_angle_gamma 90.00 _cell_volume 1224.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 28 _cell_measurement_theta_min 4.92 _cell_measurement_theta_max 12.47 _exptl_crystal_description 'platy needles' _exptl_crystal_colour Clear _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.67 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method ? _exptl_crystal_F_000 616 _exptl_absorpt_coefficient_mu 2.068 _exptl_absorpt_correction_type Semi-empirical _exptl_absorpt_correction_T_min 0.3968 _exptl_absorpt_correction_T_max 0.8357 _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 6.85 _diffrn_reflns_number 2847 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0414 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 27.49 _reflns_number_total 2678 _reflns_number_observed 2240 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0455P)^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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0030(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2678 _refine_ls_number_parameters 119 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_obs 0.0326 _refine_ls_wR_factor_all 0.0814 _refine_ls_wR_factor_obs 0.0757 _refine_ls_goodness_of_fit_all 1.024 _refine_ls_goodness_of_fit_obs 1.045 _refine_ls_restrained_S_all 1.024 _refine_ls_restrained_S_obs 1.045 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In In 0.04845(3) 0.92253(3) 0.218426(15) 0.02456(10) Uani 1 d . . S S -0.00600(12) 0.83288(12) 0.34946(5) 0.0273(2) Uani 1 d . . O O -0.1133(3) 1.1201(3) 0.29745(15) 0.0249(5) Uani 1 d . . C C -0.1156(4) 1.0183(4) 0.3507(2) 0.0223(7) Uani 1 d . . N N -0.2006(4) 1.0489(4) 0.4080(2) 0.0237(6) Uani 1 d . . C1 C 0.2856(4) 1.0229(5) 0.2336(2) 0.0278(8) Uani 1 d . . H1A H 0.3325(4) 1.0170(5) 0.1863(2) 0.033 Uiso 1 calc R . H1B H 0.2792(4) 1.1412(5) 0.2471(2) 0.033 Uiso 1 calc R . C2 C 0.3949(5) 0.9343(7) 0.2921(3) 0.0442(11) Uani 1 d . . H2A H 0.4985(5) 0.9867(7) 0.2954(3) 0.066 Uiso 1 calc R . H2B H 0.4047(5) 0.8175(7) 0.2786(3) 0.066 Uiso 1 calc R . H2C H 0.3513(5) 0.9420(7) 0.3395(3) 0.066 Uiso 1 calc R . C3 C -0.1471(5) 0.8882(5) 0.1352(2) 0.0305(8) Uani 1 d . . H3A H -0.1168(5) 0.9355(5) 0.0888(2) 0.037 Uiso 1 calc R . H3B H -0.1622(5) 0.7677(5) 0.1274(2) 0.037 Uiso 1 calc R . C4 C -0.3056(5) 0.9634(6) 0.1503(3) 0.0415(11) Uani 1 d . . H4A H -0.3835(5) 0.9396(6) 0.1091(3) 0.062 Uiso 1 calc R . H4B H -0.2945(5) 1.0836(6) 0.1564(3) 0.062 Uiso 1 calc R . H4C H -0.3401(5) 0.9151(6) 0.1952(3) 0.062 Uiso 1 calc R . C5 C -0.2082(5) 0.9307(5) 0.4701(2) 0.0286(8) Uani 1 d . . H5A H -0.2181(5) 0.9938(5) 0.5157(2) 0.034 Uiso 1 calc R . H5B H -0.1094(5) 0.8665(5) 0.4765(2) 0.034 Uiso 1 calc R . C6 C -0.3473(5) 0.8107(6) 0.4570(3) 0.0366(9) Uani 1 d . . H6A H -0.3484(5) 0.7352(6) 0.4988(3) 0.055 Uiso 1 calc R . H6B H -0.3368(5) 0.7466(6) 0.4124(3) 0.055 Uiso 1 calc R . H6C H -0.4455(5) 0.8738(6) 0.4515(3) 0.055 Uiso 1 calc R . C7 C -0.3050(5) 1.1960(5) 0.4087(2) 0.0290(8) Uani 1 d . . H7A H -0.4095(5) 1.1602(5) 0.4217(2) 0.035 Uiso 1 calc R . H7B H -0.3185(5) 1.2442(5) 0.3589(2) 0.035 Uiso 1 calc R . C8 C -0.2414(6) 1.3292(5) 0.4627(3) 0.0383(10) Uani 1 d . . H8A H -0.3144(6) 1.4228(5) 0.4609(3) 0.057 Uiso 1 calc R . H8B H -0.1390(6) 1.3671(5) 0.4495(3) 0.057 Uiso 1 calc R . H8C H -0.2300(6) 1.2830(5) 0.5123(3) 0.057 Uiso 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 In 0.02341(14) 0.02980(14) 0.02009(14) -0.00038(11) -0.00008(9) -0.00097(11) S 0.0341(5) 0.0253(4) 0.0228(5) 0.0004(4) 0.0043(4) 0.0055(4) O 0.0344(14) 0.0197(11) 0.0208(14) 0.0004(10) 0.0038(11) -0.0027(10) C 0.025(2) 0.0197(15) 0.021(2) -0.0002(13) 0.0001(14) -0.0014(13) N 0.0299(15) 0.0247(15) 0.0170(15) 0.0020(11) 0.0046(12) 0.0019(12) C1 0.028(2) 0.027(2) 0.028(2) -0.0046(15) 0.0021(15) -0.0027(14) C2 0.030(2) 0.065(3) 0.036(2) 0.008(2) -0.007(2) -0.007(2) C3 0.028(2) 0.034(2) 0.028(2) -0.005(2) -0.005(2) 0.0031(15) C4 0.027(2) 0.056(3) 0.040(3) -0.008(2) -0.006(2) 0.003(2) C5 0.036(2) 0.032(2) 0.018(2) 0.005(2) 0.0056(14) 0.005(2) C6 0.043(2) 0.038(2) 0.029(2) 0.006(2) 0.006(2) -0.007(2) C7 0.031(2) 0.028(2) 0.028(2) 0.001(2) 0.003(2) 0.0045(15) C8 0.054(3) 0.031(2) 0.030(2) -0.007(2) 0.006(2) 0.005(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 In C3 2.155(4) . ? In C1 2.158(4) . ? In O 2.501(3) 2_545 ? In S 2.5665(10) . ? In O 2.607(3) . ? S C 1.750(4) . ? O C 1.265(5) . ? O In 2.501(3) 2 ? C N 1.342(5) . ? N C7 1.472(5) . ? N C5 1.476(5) . ? C1 C2 1.518(6) . ? C3 C4 1.520(6) . ? C5 C6 1.522(6) . ? C7 C8 1.512(6) . ? 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 C3 In C1 141.6(2) . . ? C3 In O 87.66(12) . 2_545 ? C1 In O 99.31(12) . 2_545 ? C3 In S 114.94(12) . . ? C1 In S 103.32(11) . . ? O In S 84.10(7) 2_545 . ? C3 In O 93.06(13) . . ? C1 In O 103.63(12) . . ? O In O 141.37(6) 2_545 . ? S In O 60.68(6) . . ? C S In 85.22(13) . . ? C O In 136.8(2) . 2 ? C O In 94.4(2) . . ? In O In 112.93(10) 2 . ? O C N 121.5(3) . . ? O C S 119.3(3) . . ? N C S 119.2(3) . . ? C N C7 121.2(3) . . ? C N C5 122.6(3) . . ? C7 N C5 115.9(3) . . ? C2 C1 In 114.7(3) . . ? C4 C3 In 117.3(3) . . ? N C5 C6 111.8(3) . . ? N C7 C8 112.9(3) . . ? _refine_diff_density_max 0.970 _refine_diff_density_min -0.581 _refine_diff_density_rms 0.114