data_shelxl _audit_creation_date 2015-09-04 _audit_creation_method ; Olex2 1.2 (compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C26 H21 N O2 S' _chemical_formula_sum 'C26 H21 N O2 S' _chemical_formula_weight 411.50 _chemical_melting_point ? 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' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 8.7107(2) _cell_length_b 10.3413(3) _cell_length_c 11.8345(3) _cell_angle_alpha 95.821(2) _cell_angle_beta 97.715(2) _cell_angle_gamma 93.790(2) _cell_volume 1047.51(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _exptl_absorpt_coefficient_mu 0.177 _exptl_absorpt_correction_T_max 0.9825 _exptl_absorpt_correction_T_min 0.9654 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour colourlecc _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_unetI/netI 0.0216 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 15798 _diffrn_reflns_theta_full 26.39 _diffrn_reflns_theta_max 26.39 _diffrn_reflns_theta_min 1.75 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type monochromate _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 3292 _reflns_number_total 4259 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _refine_diff_density_max 0.720 _refine_diff_density_min -0.652 _refine_diff_density_rms 0.053 _refine_ls_extinction_coef 0.027(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 275 _refine_ls_number_reflns 4259 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_gt 0.0720 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+0.8129P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1978 _refine_ls_wR_factor_ref 0.2141 _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. ; _olex2_refinement_description ; 1. Others Fixed Uiso: H26A(0.375) H26B(0.375) H26C(0.375) H2(0.113) H3(0.131) H4(0.132) H5(0.115) H9(0.082) H10(0.089) H11(0.076) H16A(0.111) H16B(0.111) H16C(0.111) H19(0.085) H20(0.094) H22(0.088) H23(0.075) H24(0.149) H25A(0.482) H25B(0.482) H25C(0.482) Fixed X: H26A(-0.7934) H26B(-0.8668) H26C(-0.7596) H2(0.6804) H3(0.9187) H4(0.9703) H5(0.7902) H9(0.3354) H10(0.1309) H11(-0.0821) H16A(-0.3578) H16B(- 0.2439) H16C(-0.3299) H19(-0.3658) H20(-0.5653) H22(-0.4082) H23(-0.2122) H24(- 0.5953) H25A(-0.7868) H25B(-0.6913) H25C(-0.6142) Fixed Y: H26A(0.3318) H26B(0.2883) H26C(0.4183) H2(0.9271) H3(1.021) H4(1.0428) H5(0.9774) H9(0.78) H10(0.6749) H11(0.5826) H16A(0.5055) H16B(0.5088) H16C(0.6326) H19(0.6426) H20(0.5155) H22(0.2008) H23(0.3269) H24(0.2342) H25A(0.1545) H25B(0.0788) H25C(0.1279) Fixed Z: H26A(0.9335) H26B(0.8058) H26C(0.8368) H2(0.5245) H3(0.6183) H4(0.8132) H5(0.9236) H9(0.9784) H10(1.0468) H11(0.9225) H16A(0.5192) H16B(0.4274) H16C(0.4606) H19(0.8167) H20(0.8677) H22(0.7183) H23(0.6608) H24(0.9119) H25A(0.7321) H25B(0.8222) H25C(0.7204) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 C26 C -0.7769(9) 0.3306(7) 0.8548(9) 0.250(6) Uani 1 1 d . . . H26A H -0.7934 0.3318 0.9335 0.375 Uiso 1 1 calc R . . H26B H -0.8668 0.2883 0.8058 0.375 Uiso 1 1 calc R . . H26C H -0.7596 0.4183 0.8368 0.375 Uiso 1 1 calc R . . C1 C 0.5912(4) 0.8954(3) 0.6711(3) 0.0721(9) Uani 1 1 d . . . C2 C 0.7016(5) 0.9368(4) 0.6041(4) 0.0940(12) Uani 1 1 d . . . H2 H 0.6804 0.9271 0.5245 0.113 Uiso 1 1 calc R . . C3 C 0.8430(5) 0.9923(4) 0.6605(6) 0.1091(16) Uani 1 1 d . . . H3 H 0.9187 1.0210 0.6183 0.131 Uiso 1 1 calc R . . C4 C 0.8734(5) 1.0058(4) 0.7777(6) 0.1100(16) Uani 1 1 d . . . H4 H 0.9703 1.0428 0.8132 0.132 Uiso 1 1 calc R . . C5 C 0.7672(4) 0.9668(4) 0.8440(5) 0.0962(13) Uani 1 1 d . . . H5 H 0.7902 0.9774 0.9236 0.115 Uiso 1 1 calc R . . C6 C 0.6223(3) 0.9105(3) 0.7897(3) 0.0678(8) Uani 1 1 d . . . C7 C 0.3833(3) 0.8179(3) 0.7722(3) 0.0561(7) Uani 1 1 d . . . C8 C 0.2440(3) 0.7574(3) 0.8115(2) 0.0535(6) Uani 1 1 d . . . C9 C 0.2486(4) 0.7449(3) 0.9274(3) 0.0686(8) Uani 1 1 d . . . H9 H 0.3354 0.7800 0.9784 0.082 Uiso 1 1 calc R . . C10 C 0.1262(4) 0.6812(4) 0.9686(3) 0.0744(9) Uani 1 1 d . . . H10 H 0.1309 0.6749 1.0468 0.089 Uiso 1 1 calc R . . C11 C -0.0017(3) 0.6273(3) 0.8944(3) 0.0632(7) Uani 1 1 d . . . H11 H -0.0821 0.5826 0.9225 0.076 Uiso 1 1 calc R . . C12 C -0.0128(3) 0.6386(2) 0.7769(2) 0.0503(6) Uani 1 1 d . . . C13 C 0.1102(3) 0.7068(2) 0.7385(2) 0.0492(6) Uani 1 1 d . . . C14 C -0.0237(3) 0.6835(3) 0.5452(2) 0.0580(7) Uani 1 1 d . . . C15 C -0.1503(3) 0.6054(3) 0.5818(2) 0.0544(6) Uani 1 1 d . . . C16 C -0.2823(4) 0.5589(4) 0.4889(3) 0.0743(9) Uani 1 1 d . . . H16A H -0.3578 0.5055 0.5192 0.111 Uiso 1 1 calc R . . H16B H -0.2439 0.5088 0.4274 0.111 Uiso 1 1 calc R . . H16C H -0.3299 0.6326 0.4606 0.111 Uiso 1 1 calc R . . C17 C -0.1437(3) 0.5830(2) 0.6926(2) 0.0491(6) Uani 1 1 d . . . C18 C -0.2693(3) 0.4993(3) 0.7309(2) 0.0511(6) Uani 1 1 d . . . C19 C -0.3749(4) 0.5532(3) 0.7947(3) 0.0706(9) Uani 1 1 d . . . H19 H -0.3658 0.6426 0.8167 0.085 Uiso 1 1 calc R . . C20 C -0.4939(4) 0.4764(4) 0.8264(3) 0.0783(10) Uani 1 1 d . . . H20 H -0.5653 0.5155 0.8677 0.094 Uiso 1 1 calc R . . C21 C -0.5096(3) 0.3435(3) 0.7986(3) 0.0697(8) Uani 1 1 d . . . C22 C -0.4015(4) 0.2907(3) 0.7374(3) 0.0733(9) Uani 1 1 d . . . H22 H -0.4082 0.2008 0.7183 0.088 Uiso 1 1 calc R . . C23 C -0.2828(4) 0.3661(3) 0.7029(3) 0.0627(7) Uani 1 1 d . . . H23 H -0.2122 0.3269 0.6608 0.075 Uiso 1 1 calc R . . C24 C -0.6378(5) 0.2575(6) 0.8364(5) 0.1243(19) Uani 1 1 d . . . H24 H -0.5953 0.2342 0.9119 0.149 Uiso 1 1 calc R . . C25 C -0.6857(8) 0.1474(6) 0.7736(12) 0.322(9) Uani 1 1 d . . . H25A H -0.7868 0.1545 0.7321 0.482 Uiso 1 1 calc R . . H25B H -0.6913 0.0788 0.8222 0.482 Uiso 1 1 calc R . . H25C H -0.6142 0.1279 0.7204 0.482 Uiso 1 1 calc R . . N1 N 0.5028(3) 0.8655(2) 0.8458(2) 0.0657(7) Uani 1 1 d . . . O1 O 0.1039(2) 0.7255(2) 0.62578(16) 0.0575(5) Uani 1 1 d . . . O2 O -0.0195(3) 0.7138(3) 0.45044(19) 0.0847(8) Uani 1 1 d . . . S1 S 0.40516(10) 0.82293(9) 0.62783(8) 0.0743(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 C26 0.187(6) 0.166(6) 0.399(13) -0.133(7) 0.236(8) -0.105(5) C1 0.0571(17) 0.0549(17) 0.107(3) 0.0076(16) 0.0277(17) -0.0074(13) C2 0.079(2) 0.086(3) 0.122(3) 0.007(2) 0.045(2) -0.0185(19) C3 0.071(2) 0.088(3) 0.177(5) 0.019(3) 0.057(3) -0.015(2) C4 0.056(2) 0.090(3) 0.181(5) 0.017(3) 0.021(3) -0.0215(19) C5 0.0564(19) 0.082(2) 0.145(4) 0.011(2) 0.008(2) -0.0191(17) C6 0.0488(15) 0.0503(16) 0.104(3) 0.0084(15) 0.0145(15) -0.0050(12) C7 0.0477(14) 0.0465(14) 0.0737(18) 0.0055(12) 0.0110(12) -0.0026(11) C8 0.0469(14) 0.0507(14) 0.0626(16) 0.0068(12) 0.0096(12) -0.0036(11) C9 0.0571(16) 0.081(2) 0.0619(18) 0.0023(15) 0.0017(13) -0.0121(15) C10 0.0688(19) 0.098(2) 0.0552(17) 0.0131(16) 0.0097(14) -0.0129(17) C11 0.0571(16) 0.0725(19) 0.0618(17) 0.0135(14) 0.0169(13) -0.0089(14) C12 0.0443(13) 0.0484(14) 0.0599(15) 0.0098(11) 0.0123(11) -0.0005(10) C13 0.0459(13) 0.0479(13) 0.0555(14) 0.0096(11) 0.0119(11) 0.0006(10) C14 0.0464(14) 0.0698(18) 0.0595(16) 0.0148(13) 0.0105(12) -0.0009(12) C15 0.0438(13) 0.0579(15) 0.0624(16) 0.0130(12) 0.0089(11) -0.0013(11) C16 0.0564(17) 0.091(2) 0.072(2) 0.0159(17) 0.0028(14) -0.0137(16) C17 0.0413(12) 0.0471(13) 0.0612(15) 0.0111(11) 0.0130(11) 0.0012(10) C18 0.0402(12) 0.0551(15) 0.0596(15) 0.0140(12) 0.0099(11) -0.0025(11) C19 0.0589(17) 0.0561(17) 0.105(2) 0.0148(16) 0.0340(17) 0.0075(13) C20 0.0561(17) 0.080(2) 0.109(3) 0.0226(19) 0.0399(18) 0.0091(15) C21 0.0526(16) 0.080(2) 0.079(2) 0.0220(16) 0.0173(14) -0.0137(14) C22 0.077(2) 0.0548(17) 0.089(2) 0.0064(15) 0.0239(17) -0.0159(15) C23 0.0623(17) 0.0554(16) 0.0729(18) 0.0058(13) 0.0238(14) -0.0034(13) C24 0.081(3) 0.150(5) 0.145(4) 0.053(4) 0.026(3) -0.048(3) C25 0.152(6) 0.069(3) 0.79(3) 0.006(7) 0.270(11) -0.019(4) N1 0.0509(13) 0.0573(14) 0.0861(18) 0.0059(12) 0.0075(12) -0.0087(11) O1 0.0448(10) 0.0702(12) 0.0591(11) 0.0174(9) 0.0111(8) -0.0080(8) O2 0.0652(13) 0.129(2) 0.0629(13) 0.0339(13) 0.0113(10) -0.0143(13) S1 0.0629(5) 0.0819(6) 0.0780(6) 0.0088(4) 0.0219(4) -0.0200(4) _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 C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C26 C24 1.498(9) . ? C1 C2 1.398(5) . ? C1 C6 1.384(5) . ? C1 S1 1.729(3) . ? C2 H2 0.9300 . ? C2 C3 1.379(6) . ? C3 H3 0.9300 . ? C3 C4 1.367(7) . ? C4 H4 0.9300 . ? C4 C5 1.358(6) . ? C5 H5 0.9300 . ? C5 C6 1.398(5) . ? C6 N1 1.387(4) . ? C7 C8 1.480(4) . ? C7 N1 1.298(4) . ? C7 S1 1.750(3) . ? C8 C9 1.386(4) . ? C8 C13 1.391(4) . ? C9 H9 0.9300 . ? C9 C10 1.386(4) . ? C10 H10 0.9300 . ? C10 C11 1.371(4) . ? C11 H11 0.9300 . ? C11 C12 1.398(4) . ? C12 C13 1.395(3) . ? C12 C17 1.456(4) . ? C13 O1 1.362(3) . ? C14 C15 1.461(4) . ? C14 O1 1.379(3) . ? C14 O2 1.200(3) . ? C15 C16 1.497(4) . ? C15 C17 1.350(4) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C18 1.496(3) . ? C18 C19 1.376(4) . ? C18 C23 1.378(4) . ? C19 H19 0.9300 . ? C19 C20 1.380(4) . ? C20 H20 0.9300 . ? C20 C21 1.373(5) . ? C21 C22 1.372(5) . ? C21 C24 1.524(4) . ? C22 H22 0.9300 . ? C22 C23 1.384(4) . ? C23 H23 0.9300 . ? C24 H24 0.9800 . ? C24 C25 1.306(9) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? 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 H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? C2 C1 S1 129.1(3) . . ? C6 C1 C2 121.3(3) . . ? C6 C1 S1 109.6(2) . . ? C1 C2 H2 121.2 . . ? C3 C2 C1 117.5(5) . . ? C3 C2 H2 121.2 . . ? C2 C3 H3 119.6 . . ? C4 C3 C2 120.9(4) . . ? C4 C3 H3 119.6 . . ? C3 C4 H4 118.9 . . ? C5 C4 C3 122.3(4) . . ? C5 C4 H4 118.9 . . ? C4 C5 H5 120.8 . . ? C4 C5 C6 118.4(5) . . ? C6 C5 H5 120.8 . . ? C1 C6 C5 119.6(3) . . ? C1 C6 N1 115.4(3) . . ? N1 C6 C5 124.9(4) . . ? C8 C7 S1 123.9(2) . . ? N1 C7 C8 120.5(3) . . ? N1 C7 S1 115.5(2) . . ? C9 C8 C7 118.4(3) . . ? C9 C8 C13 117.5(2) . . ? C13 C8 C7 124.1(3) . . ? C8 C9 H9 119.4 . . ? C10 C9 C8 121.2(3) . . ? C10 C9 H9 119.4 . . ? C9 C10 H10 119.9 . . ? C11 C10 C9 120.2(3) . . ? C11 C10 H10 119.9 . . ? C10 C11 H11 119.6 . . ? C10 C11 C12 120.8(3) . . ? C12 C11 H11 119.6 . . ? C11 C12 C17 124.0(2) . . ? C13 C12 C11 117.7(2) . . ? C13 C12 C17 118.3(2) . . ? C12 C13 C8 122.5(2) . . ? O1 C13 C8 116.9(2) . . ? O1 C13 C12 120.6(2) . . ? O1 C14 C15 117.7(2) . . ? O2 C14 C15 125.9(3) . . ? O2 C14 O1 116.4(2) . . ? C14 C15 C16 114.9(3) . . ? C17 C15 C14 120.0(2) . . ? C17 C15 C16 125.1(3) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 C18 118.8(2) . . ? C15 C17 C12 120.4(2) . . ? C15 C17 C18 120.8(2) . . ? C19 C18 C17 121.0(3) . . ? C19 C18 C23 118.1(2) . . ? C23 C18 C17 120.8(2) . . ? C18 C19 H19 119.5 . . ? C18 C19 C20 120.9(3) . . ? C20 C19 H19 119.5 . . ? C19 C20 H20 119.2 . . ? C21 C20 C19 121.7(3) . . ? C21 C20 H20 119.2 . . ? C20 C21 C24 122.0(4) . . ? C22 C21 C20 116.9(3) . . ? C22 C21 C24 121.1(4) . . ? C21 C22 H22 118.8 . . ? C21 C22 C23 122.4(3) . . ? C23 C22 H22 118.8 . . ? C18 C23 C22 120.0(3) . . ? C18 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C26 C24 C21 112.0(5) . . ? C26 C24 H24 105.9 . . ? C21 C24 H24 105.9 . . ? C25 C24 C26 108.2(5) . . ? C25 C24 C21 118.1(6) . . ? C25 C24 H24 105.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C7 N1 C6 110.5(3) . . ? C13 O1 C14 122.7(2) . . ? C1 S1 C7 88.93(16) . . ? 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 C1 C2 C3 C4 0.2(7) . . . . ? C1 C6 N1 C7 -0.4(4) . . . . ? C2 C1 C6 C5 -0.7(5) . . . . ? C2 C1 C6 N1 180.0(3) . . . . ? C2 C1 S1 C7 -179.8(4) . . . . ? C2 C3 C4 C5 -0.6(8) . . . . ? C3 C4 C5 C6 0.4(7) . . . . ? C4 C5 C6 C1 0.3(6) . . . . ? C4 C5 C6 N1 179.6(3) . . . . ? C5 C6 N1 C7 -179.7(3) . . . . ? C6 C1 C2 C3 0.5(6) . . . . ? C6 C1 S1 C7 -0.2(2) . . . . ? C7 C8 C9 C10 -175.5(3) . . . . ? C7 C8 C13 C12 173.3(2) . . . . ? C7 C8 C13 O1 -6.1(4) . . . . ? C8 C7 N1 C6 176.8(2) . . . . ? C8 C7 S1 C1 -176.5(3) . . . . ? C8 C9 C10 C11 0.9(6) . . . . ? C8 C13 O1 C14 -178.2(2) . . . . ? C9 C8 C13 C12 -3.9(4) . . . . ? C9 C8 C13 O1 176.8(3) . . . . ? C9 C10 C11 C12 -1.7(5) . . . . ? C10 C11 C12 C13 -0.2(4) . . . . ? C10 C11 C12 C17 179.3(3) . . . . ? C11 C12 C13 C8 3.1(4) . . . . ? C11 C12 C13 O1 -177.5(2) . . . . ? C11 C12 C17 C15 175.7(3) . . . . ? C11 C12 C17 C18 -5.1(4) . . . . ? C12 C13 O1 C14 2.5(4) . . . . ? C12 C17 C18 C19 73.7(4) . . . . ? C12 C17 C18 C23 -106.5(3) . . . . ? C13 C8 C9 C10 1.8(5) . . . . ? C13 C12 C17 C15 -4.8(4) . . . . ? C13 C12 C17 C18 174.4(2) . . . . ? C14 C15 C17 C12 1.4(4) . . . . ? C14 C15 C17 C18 -177.8(2) . . . . ? C15 C14 O1 C13 -5.8(4) . . . . ? C15 C17 C18 C19 -107.1(3) . . . . ? C15 C17 C18 C23 72.7(4) . . . . ? C16 C15 C17 C12 -176.9(3) . . . . ? C16 C15 C17 C18 3.9(4) . . . . ? C17 C12 C13 C8 -176.4(2) . . . . ? C17 C12 C13 O1 2.9(4) . . . . ? C17 C18 C19 C20 177.7(3) . . . . ? C17 C18 C23 C22 -178.9(3) . . . . ? C18 C19 C20 C21 1.8(6) . . . . ? C19 C18 C23 C22 1.0(5) . . . . ? C19 C20 C21 C22 -0.2(6) . . . . ? C19 C20 C21 C24 178.1(4) . . . . ? C20 C21 C22 C23 -1.0(5) . . . . ? C20 C21 C24 C26 26.5(7) . . . . ? C20 C21 C24 C25 153.2(7) . . . . ? C21 C22 C23 C18 0.6(5) . . . . ? C22 C21 C24 C26 -155.3(6) . . . . ? C22 C21 C24 C25 -28.6(9) . . . . ? C23 C18 C19 C20 -2.1(5) . . . . ? C24 C21 C22 C23 -179.3(4) . . . . ? N1 C7 C8 C9 -4.3(4) . . . . ? N1 C7 C8 C13 178.5(3) . . . . ? N1 C7 S1 C1 0.0(2) . . . . ? O1 C14 C15 C16 -177.8(3) . . . . ? O1 C14 C15 C17 3.7(4) . . . . ? O2 C14 C15 C16 1.5(5) . . . . ? O2 C14 C15 C17 -177.0(3) . . . . ? O2 C14 O1 C13 174.9(3) . . . . ? S1 C1 C2 C3 180.0(3) . . . . ? S1 C1 C6 C5 179.7(3) . . . . ? S1 C1 C6 N1 0.3(4) . . . . ? S1 C7 C8 C9 171.9(2) . . . . ? S1 C7 C8 C13 -5.2(4) . . . . ? S1 C7 N1 C6 0.2(3) . . . . ?