_publ_section_references ; Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999). SIR97, J. Appl. Cryst. 32, 115-119. Bruker (2009). SAINT V7.68A, Bruker AXS, Inc., Madison, WI, USA. Bruker (2009). APEX2 V2009.9-0, Bruker AXS, Inc., Madison, WI, USA. Sheldrick, G. M. (2008). SADABS V2008/1, University of G\"ottingen, Germany. Sheldrick, G. M. (2008). Acta. Cryst. A64, 112-122. ; data_ubsc01 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ubsc01 _chemical_melting_point ? _chemical_formula_moiety 'C20 H23 N O2 S' _chemical_formula_sum 'C20 H23 N O2 S' _chemical_formula_weight 341.45 _chemical_absolute_configuration ad 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.4308(7) _cell_length_b 7.4342(7) _cell_length_c 16.7349(15) _cell_angle_alpha 90.463(2) _cell_angle_beta 97.682(2) _cell_angle_gamma 110.937(1) _cell_volume 854.12(14) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 4027 _cell_measurement_theta_min 2.94 _cell_measurement_theta_max 37.45 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.328 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 364 _exptl_absorpt_coefficient_mu 0.202 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9495 _exptl_absorpt_correction_T_max 0.9762 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _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 SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18327 _diffrn_reflns_av_R_equivalents 0.0201 _diffrn_reflns_av_sigmaI/netI 0.0568 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 34.97 _reflns_number_total 14090 _reflns_number_gt 12042 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2009)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0645P)^2^+0.4562P] 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_abs_structure_details 'Flack H D (1983), 6715 Friedel pairs, Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(6) _refine_ls_number_reflns 14090 _refine_ls_number_parameters 435 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_gt 0.0619 _refine_ls_wR_factor_ref 0.1557 _refine_ls_wR_factor_gt 0.1503 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _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 S1 S 0.70370(8) 0.07865(8) 0.57493(4) 0.02364(12) Uani 1 1 d . . . O1 O 0.7433(3) 0.0590(3) 0.49440(13) 0.0354(5) Uani 1 1 d . . . O2 O 0.5556(3) 0.1526(3) 0.58771(15) 0.0364(5) Uani 1 1 d . . . N1 N 0.9048(3) 0.2203(3) 0.62741(12) 0.0195(3) Uani 1 1 d . . . C1 C 1.1102(3) 0.3218(3) 0.75512(13) 0.0150(3) Uani 1 1 d . . . C2 C 1.2289(3) 0.3261(3) 0.68566(14) 0.0188(4) Uani 1 1 d . . . H2A H 1.2803 0.4578 0.6663 0.023 Uiso 1 1 calc R . . H2B H 1.3395 0.2845 0.7038 0.023 Uiso 1 1 calc R . . C3 C 1.0873(3) 0.1871(3) 0.61956(15) 0.0212(4) Uani 1 1 d . . . H3A H 1.1272 0.2190 0.5657 0.025 Uiso 1 1 calc R . . H3B H 1.0740 0.0520 0.6292 0.025 Uiso 1 1 calc R . . C4 C 0.9038(3) 0.2954(3) 0.70930(13) 0.0158(3) Uani 1 1 d . . . H4A H 0.8027 0.1958 0.7354 0.019 Uiso 1 1 calc R . . C5 C 1.1984(3) 0.5109(3) 0.80858(14) 0.0178(4) Uani 1 1 d . . . H5A H 1.2970 0.4984 0.8520 0.021 Uiso 1 1 calc R . . H5B H 1.2657 0.6171 0.7754 0.021 Uiso 1 1 calc R . . C6 C 1.0491(3) 0.5626(3) 0.84628(13) 0.0161(3) Uani 1 1 d . . . C7 C 1.0764(4) 0.6270(3) 0.92637(14) 0.0223(4) Uani 1 1 d . . . H7A H 1.1909 0.6339 0.9612 0.027 Uiso 1 1 calc R . . C8 C 0.9346(4) 0.6824(4) 0.95613(15) 0.0264(5) Uani 1 1 d . . . H8A H 0.9535 0.7282 1.0109 0.032 Uiso 1 1 calc R . . C9 C 0.7680(4) 0.6699(3) 0.90544(16) 0.0244(5) Uani 1 1 d . . . H9A H 0.6714 0.7059 0.9257 0.029 Uiso 1 1 calc R . . C10 C 0.7401(3) 0.6056(3) 0.82554(15) 0.0201(4) Uani 1 1 d . . . H10A H 0.6242 0.5969 0.7913 0.024 Uiso 1 1 calc R . . C11 C 0.8811(3) 0.5534(3) 0.79483(14) 0.0154(3) Uani 1 1 d . . . C12 C 0.8620(3) 0.4821(3) 0.70827(13) 0.0172(3) Uani 1 1 d . . . H12A H 0.9559 0.5798 0.6795 0.021 Uiso 1 1 calc R . . H12B H 0.7288 0.4580 0.6802 0.021 Uiso 1 1 calc R . . C13 C 1.0861(3) 0.1435(3) 0.80620(14) 0.0169(3) Uani 1 1 d . . . H13A H 1.0053 0.1474 0.8482 0.020 Uiso 1 1 calc R . . H13B H 1.0130 0.0259 0.7706 0.020 Uiso 1 1 calc R . . C14 C 1.2706(3) 0.1248(3) 0.84695(14) 0.0166(4) Uani 1 1 d . . . C15 C 1.3683(3) 0.0301(3) 0.80705(14) 0.0178(4) Uani 1 1 d . . . H15A H 1.3186 -0.0218 0.7531 0.021 Uiso 1 1 calc R . . C16 C 1.5376(3) 0.0114(3) 0.84579(15) 0.0203(4) Uani 1 1 d . . . H16A H 1.6009 -0.0558 0.8184 0.024 Uiso 1 1 calc R . . C17 C 1.6148(3) 0.0887(3) 0.92300(16) 0.0233(4) Uani 1 1 d . . . H17A H 1.7316 0.0762 0.9486 0.028 Uiso 1 1 calc R . . C18 C 1.5217(4) 0.1850(4) 0.96357(15) 0.0243(4) Uani 1 1 d . . . H18A H 1.5747 0.2395 1.0169 0.029 Uiso 1 1 calc R . . C19 C 1.3502(3) 0.2013(3) 0.92574(15) 0.0213(4) Uani 1 1 d . . . H19A H 1.2859 0.2658 0.9540 0.026 Uiso 1 1 calc R . . C20 C 0.6440(5) -0.1521(4) 0.6148(2) 0.0357(6) Uani 1 1 d . . . H20A H 0.5203 -0.2399 0.5853 0.054 Uiso 1 1 calc R . . H20B H 0.6316 -0.1414 0.6721 0.054 Uiso 1 1 calc R . . H20C H 0.7471 -0.2026 0.6093 0.054 Uiso 1 1 calc R . . S2 S 0.10579(8) 0.63244(8) 0.48523(4) 0.02348(12) Uani 1 1 d . . . N2 N 0.2216(3) 0.8075(3) 0.43256(12) 0.0198(3) Uani 1 1 d . . . O3 O 0.1277(3) 0.7132(3) 0.56588(13) 0.0356(5) Uani 1 1 d . . . O4 O 0.1722(3) 0.4769(3) 0.47203(15) 0.0364(5) Uani 1 1 d . . . C21 C 0.2573(3) 0.9476(3) 0.30469(13) 0.0153(3) Uani 1 1 d . . . C22 C 0.2976(3) 1.1013(3) 0.37372(14) 0.0178(4) Uani 1 1 d . . . H22A H 0.4392 1.1626 0.3925 0.021 Uiso 1 1 calc R . . H22B H 0.2463 1.2025 0.3557 0.021 Uiso 1 1 calc R . . C23 C 0.1929(3) 0.9932(3) 0.44067(15) 0.0212(4) Uani 1 1 d . . . H23A H 0.2532 1.0601 0.4943 0.025 Uiso 1 1 calc R . . H23B H 0.0531 0.9754 0.4317 0.025 Uiso 1 1 calc R . . C24 C 0.2543(3) 0.7648(3) 0.35044(13) 0.0155(3) Uani 1 1 d . . . H24A H 0.1411 0.6508 0.3247 0.019 Uiso 1 1 calc R . . C25 C 0.4189(3) 1.0079(3) 0.25027(14) 0.0172(3) Uani 1 1 d . . . H25A H 0.3844 1.0845 0.2068 0.021 Uiso 1 1 calc R . . H25B H 0.5425 1.0915 0.2829 0.021 Uiso 1 1 calc R . . C26 C 0.4495(3) 0.8391(3) 0.21280(13) 0.0165(3) Uani 1 1 d . . . C27 C 0.4711(3) 0.8237(4) 0.13214(15) 0.0232(4) Uani 1 1 d . . . H27A H 0.4601 0.9203 0.0971 0.028 Uiso 1 1 calc R . . C28 C 0.5090(4) 0.6660(4) 0.10222(16) 0.0262(5) Uani 1 1 d . . . H28A H 0.5246 0.6560 0.0471 0.031 Uiso 1 1 calc R . . C29 C 0.5236(3) 0.5249(4) 0.15342(16) 0.0240(4) Uani 1 1 d . . . H29A H 0.5478 0.4172 0.1332 0.029 Uiso 1 1 calc R . . C30 C 0.5030(3) 0.5402(3) 0.23402(15) 0.0198(4) Uani 1 1 d . . . H30A H 0.5130 0.4430 0.2689 0.024 Uiso 1 1 calc R . . C31 C 0.4676(3) 0.6986(3) 0.26411(14) 0.0158(3) Uani 1 1 d . . . C32 C 0.4420(3) 0.7229(3) 0.35083(13) 0.0174(4) Uani 1 1 d . . . H32A H 0.5548 0.8311 0.3792 0.021 Uiso 1 1 calc R . . H32B H 0.4323 0.6038 0.3789 0.021 Uiso 1 1 calc R . . C33 C 0.0534(3) 0.8985(3) 0.25389(14) 0.0173(4) Uani 1 1 d . . . H33A H 0.0360 0.7969 0.2118 0.021 Uiso 1 1 calc R . . H33B H -0.0462 0.8433 0.2897 0.021 Uiso 1 1 calc R . . C34 C 0.0140(3) 1.0630(3) 0.21312(14) 0.0173(4) Uani 1 1 d . . . C35 C -0.0597(3) 1.1813(3) 0.25369(15) 0.0187(4) Uani 1 1 d . . . H35A H -0.0843 1.1581 0.3076 0.022 Uiso 1 1 calc R . . C36 C -0.0968(3) 1.3318(3) 0.21543(16) 0.0217(4) Uani 1 1 d . . . H36A H -0.1506 1.4083 0.2430 0.026 Uiso 1 1 calc R . . C37 C -0.0568(3) 1.3721(3) 0.13824(16) 0.0236(4) Uani 1 1 d . . . H37A H -0.0809 1.4770 0.1131 0.028 Uiso 1 1 calc R . . C38 C 0.0188(4) 1.2590(4) 0.09729(15) 0.0242(4) Uani 1 1 d . . . H38A H 0.0470 1.2862 0.0440 0.029 Uiso 1 1 calc R . . C39 C 0.0532(3) 1.1050(3) 0.13477(15) 0.0217(4) Uani 1 1 d . . . H39A H 0.1043 1.0274 0.1064 0.026 Uiso 1 1 calc R . . C40 C -0.1459(4) 0.5544(5) 0.4460(2) 0.0359(6) Uani 1 1 d . . . H40A H -0.2201 0.4517 0.4781 0.054 Uiso 1 1 calc R . . H40B H -0.1661 0.5053 0.3897 0.054 Uiso 1 1 calc R . . H40C H -0.1905 0.6632 0.4485 0.054 Uiso 1 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 S1 0.0257(3) 0.0197(2) 0.0227(3) -0.00427(19) -0.0040(2) 0.0075(2) O1 0.0458(12) 0.0316(10) 0.0227(10) -0.0061(8) -0.0025(8) 0.0092(9) O2 0.0236(9) 0.0363(10) 0.0484(13) -0.0141(9) -0.0112(8) 0.0157(8) N1 0.0219(8) 0.0198(8) 0.0176(9) -0.0041(6) 0.0011(6) 0.0093(7) C1 0.0139(7) 0.0126(7) 0.0202(9) 0.0015(6) 0.0029(6) 0.0068(6) C2 0.0182(8) 0.0182(9) 0.0224(10) 0.0024(7) 0.0065(7) 0.0083(7) C3 0.0255(10) 0.0217(9) 0.0200(10) -0.0004(7) 0.0056(8) 0.0122(8) C4 0.0158(8) 0.0162(8) 0.0158(9) -0.0001(6) 0.0015(6) 0.0068(6) C5 0.0157(8) 0.0154(8) 0.0231(10) -0.0021(7) 0.0014(7) 0.0073(7) C6 0.0154(8) 0.0157(8) 0.0184(9) 0.0006(6) 0.0023(6) 0.0071(6) C7 0.0281(11) 0.0196(9) 0.0184(10) -0.0011(7) -0.0007(8) 0.0090(8) C8 0.0419(14) 0.0224(10) 0.0187(11) 0.0008(8) 0.0089(9) 0.0147(10) C9 0.0324(12) 0.0200(10) 0.0274(12) 0.0042(8) 0.0141(9) 0.0138(9) C10 0.0188(9) 0.0194(9) 0.0267(11) 0.0046(8) 0.0093(8) 0.0104(8) C11 0.0154(8) 0.0138(8) 0.0185(9) 0.0028(6) 0.0040(7) 0.0066(6) C12 0.0181(8) 0.0185(8) 0.0191(9) 0.0021(7) 0.0036(7) 0.0112(7) C13 0.0159(8) 0.0148(8) 0.0210(10) 0.0029(7) 0.0040(7) 0.0061(6) C14 0.0162(8) 0.0153(8) 0.0213(10) 0.0053(7) 0.0053(7) 0.0081(7) C15 0.0197(9) 0.0157(8) 0.0202(10) -0.0011(7) 0.0013(7) 0.0095(7) C16 0.0201(9) 0.0199(9) 0.0253(11) 0.0038(8) 0.0065(8) 0.0114(8) C17 0.0212(9) 0.0226(10) 0.0266(12) 0.0027(8) -0.0012(8) 0.0100(8) C18 0.0276(11) 0.0254(10) 0.0198(11) -0.0007(8) -0.0008(8) 0.0111(9) C19 0.0258(10) 0.0226(10) 0.0200(10) 0.0026(8) 0.0054(8) 0.0134(8) C20 0.0366(14) 0.0211(11) 0.0396(16) 0.0028(10) -0.0044(12) 0.0022(10) S2 0.0228(2) 0.0283(3) 0.0225(3) 0.0087(2) 0.0089(2) 0.0110(2) N2 0.0233(9) 0.0224(8) 0.0168(9) 0.0019(6) 0.0070(7) 0.0103(7) O3 0.0356(11) 0.0483(13) 0.0222(10) 0.0068(8) 0.0103(8) 0.0120(9) O4 0.0441(12) 0.0317(10) 0.0464(13) 0.0192(9) 0.0241(10) 0.0226(9) C21 0.0143(8) 0.0130(7) 0.0198(9) 0.0009(6) 0.0037(6) 0.0058(6) C22 0.0187(8) 0.0161(8) 0.0191(10) -0.0025(7) 0.0018(7) 0.0074(7) C23 0.0223(9) 0.0240(10) 0.0201(10) -0.0028(7) 0.0042(7) 0.0111(8) C24 0.0156(8) 0.0162(8) 0.0167(9) 0.0025(6) 0.0039(6) 0.0075(6) C25 0.0167(8) 0.0145(8) 0.0226(10) 0.0029(7) 0.0056(7) 0.0071(7) C26 0.0168(8) 0.0160(8) 0.0190(9) 0.0011(7) 0.0043(7) 0.0080(7) C27 0.0226(10) 0.0283(11) 0.0208(10) 0.0063(8) 0.0064(8) 0.0103(8) C28 0.0260(11) 0.0359(13) 0.0207(11) -0.0035(9) 0.0058(8) 0.0153(10) C29 0.0207(10) 0.0287(11) 0.0249(11) -0.0056(9) 0.0029(8) 0.0121(9) C30 0.0191(9) 0.0177(9) 0.0248(11) -0.0027(7) 0.0026(7) 0.0094(7) C31 0.0151(8) 0.0149(8) 0.0178(9) -0.0001(6) 0.0025(7) 0.0058(7) C32 0.0196(9) 0.0175(8) 0.0178(9) 0.0019(7) 0.0019(7) 0.0101(7) C33 0.0154(8) 0.0132(8) 0.0230(10) 0.0007(7) 0.0010(7) 0.0056(6) C34 0.0130(8) 0.0142(8) 0.0241(10) -0.0024(7) -0.0011(7) 0.0058(6) C35 0.0171(9) 0.0206(9) 0.0213(10) 0.0015(7) 0.0025(7) 0.0104(7) C36 0.0192(9) 0.0209(9) 0.0271(11) -0.0013(8) -0.0005(8) 0.0110(8) C37 0.0204(9) 0.0228(10) 0.0277(12) 0.0064(8) -0.0012(8) 0.0094(8) C38 0.0242(10) 0.0287(11) 0.0204(11) 0.0049(8) 0.0011(8) 0.0110(9) C39 0.0235(10) 0.0228(10) 0.0209(11) -0.0019(8) 0.0014(8) 0.0116(8) C40 0.0224(11) 0.0440(16) 0.0378(16) 0.0137(12) 0.0069(10) 0.0067(11) _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 S1 O2 1.433(2) . ? S1 O1 1.435(2) . ? S1 N1 1.619(2) . ? S1 C20 1.772(3) . ? N1 C4 1.477(3) . ? N1 C3 1.485(3) . ? C1 C5 1.540(3) . ? C1 C2 1.544(3) . ? C1 C13 1.552(3) . ? C1 C4 1.564(3) . ? C2 C3 1.514(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C12 1.527(3) . ? C4 H4A 1.0000 . ? C5 C6 1.505(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.384(3) . ? C6 C11 1.398(3) . ? C7 C8 1.405(4) . ? C7 H7A 0.9500 . ? C8 C9 1.377(4) . ? C8 H8A 0.9500 . ? C9 C10 1.380(4) . ? C9 H9A 0.9500 . ? C10 C11 1.395(3) . ? C10 H10A 0.9500 . ? C11 C12 1.509(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.501(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C19 1.397(3) . ? C14 C15 1.398(3) . ? C15 C16 1.390(3) . ? C15 H15A 0.9500 . ? C16 C17 1.372(4) . ? C16 H16A 0.9500 . ? C17 C18 1.388(4) . ? C17 H17A 0.9500 . ? C18 C19 1.391(3) . ? C18 H18A 0.9500 . ? C19 H19A 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? S2 O4 1.436(2) . ? S2 O3 1.438(2) . ? S2 N2 1.622(2) . ? S2 C40 1.777(3) . ? N2 C23 1.478(3) . ? N2 C24 1.479(3) . ? C21 C22 1.540(3) . ? C21 C25 1.545(3) . ? C21 C33 1.552(3) . ? C21 C24 1.560(3) . ? C22 C23 1.519(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C32 1.533(3) . ? C24 H24A 1.0000 . ? C25 C26 1.499(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.389(3) . ? C26 C31 1.390(3) . ? C27 C28 1.403(4) . ? C27 H27A 0.9500 . ? C28 C29 1.384(4) . ? C28 H28A 0.9500 . ? C29 C30 1.386(3) . ? C29 H29A 0.9500 . ? C30 C31 1.398(3) . ? C30 H30A 0.9500 . ? C31 C32 1.506(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.504(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C39 1.395(3) . ? C34 C35 1.402(3) . ? C35 C36 1.387(3) . ? C35 H35A 0.9500 . ? C36 C37 1.375(4) . ? C36 H36A 0.9500 . ? C37 C38 1.387(4) . ? C37 H37A 0.9500 . ? C38 C39 1.396(3) . ? C38 H38A 0.9500 . ? C39 H39A 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? 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 S1 O1 119.38(15) . . ? O2 S1 N1 106.94(11) . . ? O1 S1 N1 107.10(12) . . ? O2 S1 C20 108.10(16) . . ? O1 S1 C20 107.10(15) . . ? N1 S1 C20 107.75(13) . . ? C4 N1 C3 112.62(17) . . ? C4 N1 S1 120.03(15) . . ? C3 N1 S1 118.36(15) . . ? C5 C1 C2 111.14(17) . . ? C5 C1 C13 111.32(18) . . ? C2 C1 C13 112.46(16) . . ? C5 C1 C4 111.70(16) . . ? C2 C1 C4 102.86(17) . . ? C13 C1 C4 107.01(16) . . ? C3 C2 C1 105.38(18) . . ? C3 C2 H2A 110.7 . . ? C1 C2 H2A 110.7 . . ? C3 C2 H2B 110.7 . . ? C1 C2 H2B 110.7 . . ? H2A C2 H2B 108.8 . . ? N1 C3 C2 101.27(17) . . ? N1 C3 H3A 111.5 . . ? C2 C3 H3A 111.5 . . ? N1 C3 H3B 111.5 . . ? C2 C3 H3B 111.5 . . ? H3A C3 H3B 109.3 . . ? N1 C4 C12 112.43(17) . . ? N1 C4 C1 103.99(16) . . ? C12 C4 C1 112.93(17) . . ? N1 C4 H4A 109.1 . . ? C12 C4 H4A 109.1 . . ? C1 C4 H4A 109.1 . . ? C6 C5 C1 113.17(17) . . ? C6 C5 H5A 108.9 . . ? C1 C5 H5A 108.9 . . ? C6 C5 H5B 108.9 . . ? C1 C5 H5B 108.9 . . ? H5A C5 H5B 107.8 . . ? C7 C6 C11 120.1(2) . . ? C7 C6 C5 123.28(19) . . ? C11 C6 C5 116.56(19) . . ? C6 C7 C8 120.0(2) . . ? C6 C7 H7A 120.0 . . ? C8 C7 H7A 120.0 . . ? C9 C8 C7 119.6(2) . . ? C9 C8 H8A 120.2 . . ? C7 C8 H8A 120.2 . . ? C8 C9 C10 120.6(2) . . ? C8 C9 H9A 119.7 . . ? C10 C9 H9A 119.7 . . ? C9 C10 C11 120.3(2) . . ? C9 C10 H10A 119.8 . . ? C11 C10 H10A 119.8 . . ? C10 C11 C6 119.3(2) . . ? C10 C11 C12 123.7(2) . . ? C6 C11 C12 117.00(18) . . ? C11 C12 C4 107.66(17) . . ? C11 C12 H12A 110.2 . . ? C4 C12 H12A 110.2 . . ? C11 C12 H12B 110.2 . . ? C4 C12 H12B 110.2 . . ? H12A C12 H12B 108.5 . . ? C14 C13 C1 116.25(17) . . ? C14 C13 H13A 108.2 . . ? C1 C13 H13A 108.2 . . ? C14 C13 H13B 108.2 . . ? C1 C13 H13B 108.2 . . ? H13A C13 H13B 107.4 . . ? C19 C14 C15 118.0(2) . . ? C19 C14 C13 121.13(19) . . ? C15 C14 C13 120.9(2) . . ? C16 C15 C14 120.4(2) . . ? C16 C15 H15A 119.8 . . ? C14 C15 H15A 119.8 . . ? C17 C16 C15 121.0(2) . . ? C17 C16 H16A 119.5 . . ? C15 C16 H16A 119.5 . . ? C16 C17 C18 119.7(2) . . ? C16 C17 H17A 120.2 . . ? C18 C17 H17A 120.2 . . ? C17 C18 C19 119.7(2) . . ? C17 C18 H18A 120.2 . . ? C19 C18 H18A 120.2 . . ? C18 C19 C14 121.3(2) . . ? C18 C19 H19A 119.4 . . ? C14 C19 H19A 119.4 . . ? S1 C20 H20A 109.5 . . ? S1 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? S1 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O4 S2 O3 119.65(14) . . ? O4 S2 N2 107.03(11) . . ? O3 S2 N2 106.81(12) . . ? O4 S2 C40 108.20(16) . . ? O3 S2 C40 106.91(15) . . ? N2 S2 C40 107.74(13) . . ? C23 N2 C24 112.85(17) . . ? C23 N2 S2 118.30(15) . . ? C24 N2 S2 119.77(15) . . ? C22 C21 C25 111.31(17) . . ? C22 C21 C33 112.54(16) . . ? C25 C21 C33 110.96(18) . . ? C22 C21 C24 103.03(17) . . ? C25 C21 C24 111.52(16) . . ? C33 C21 C24 107.16(16) . . ? C23 C22 C21 105.37(17) . . ? C23 C22 H22A 110.7 . . ? C21 C22 H22A 110.7 . . ? C23 C22 H22B 110.7 . . ? C21 C22 H22B 110.7 . . ? H22A C22 H22B 108.8 . . ? N2 C23 C22 101.18(17) . . ? N2 C23 H23A 111.5 . . ? C22 C23 H23A 111.5 . . ? N2 C23 H23B 111.5 . . ? C22 C23 H23B 111.5 . . ? H23A C23 H23B 109.4 . . ? N2 C24 C32 112.50(17) . . ? N2 C24 C21 103.87(16) . . ? C32 C24 C21 112.92(16) . . ? N2 C24 H24A 109.1 . . ? C32 C24 H24A 109.1 . . ? C21 C24 H24A 109.1 . . ? C26 C25 C21 113.02(17) . . ? C26 C25 H25A 109.0 . . ? C21 C25 H25A 109.0 . . ? C26 C25 H25B 109.0 . . ? C21 C25 H25B 109.0 . . ? H25A C25 H25B 107.8 . . ? C27 C26 C31 119.73(19) . . ? C27 C26 C25 123.4(2) . . ? C31 C26 C25 116.72(19) . . ? C26 C27 C28 120.3(2) . . ? C26 C27 H27A 119.9 . . ? C28 C27 H27A 119.9 . . ? C29 C28 C27 119.7(2) . . ? C29 C28 H28A 120.2 . . ? C27 C28 H28A 120.2 . . ? C28 C29 C30 120.2(2) . . ? C28 C29 H29A 119.9 . . ? C30 C29 H29A 119.9 . . ? C29 C30 C31 120.1(2) . . ? C29 C30 H30A 119.9 . . ? C31 C30 H30A 119.9 . . ? C26 C31 C30 120.0(2) . . ? C26 C31 C32 117.25(18) . . ? C30 C31 C32 122.8(2) . . ? C31 C32 C24 107.39(17) . . ? C31 C32 H32A 110.2 . . ? C24 C32 H32A 110.2 . . ? C31 C32 H32B 110.2 . . ? C24 C32 H32B 110.2 . . ? H32A C32 H32B 108.5 . . ? C34 C33 C21 116.35(17) . . ? C34 C33 H33A 108.2 . . ? C21 C33 H33A 108.2 . . ? C34 C33 H33B 108.2 . . ? C21 C33 H33B 108.2 . . ? H33A C33 H33B 107.4 . . ? C39 C34 C35 118.1(2) . . ? C39 C34 C33 121.16(19) . . ? C35 C34 C33 120.7(2) . . ? C36 C35 C34 120.3(2) . . ? C36 C35 H35A 119.8 . . ? C34 C35 H35A 119.8 . . ? C37 C36 C35 121.0(2) . . ? C37 C36 H36A 119.5 . . ? C35 C36 H36A 119.5 . . ? C36 C37 C38 119.7(2) . . ? C36 C37 H37A 120.1 . . ? C38 C37 H37A 120.1 . . ? C37 C38 C39 119.7(2) . . ? C37 C38 H38A 120.2 . . ? C39 C38 H38A 120.2 . . ? C34 C39 C38 121.2(2) . . ? C34 C39 H39A 119.4 . . ? C38 C39 H39A 119.4 . . ? S2 C40 H40A 109.5 . . ? S2 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? S2 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? 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 O2 S1 N1 C4 40.6(2) . . . . ? O1 S1 N1 C4 169.63(17) . . . . ? C20 S1 N1 C4 -75.5(2) . . . . ? O2 S1 N1 C3 -174.67(19) . . . . ? O1 S1 N1 C3 -45.6(2) . . . . ? C20 S1 N1 C3 69.3(2) . . . . ? C5 C1 C2 C3 -154.77(17) . . . . ? C13 C1 C2 C3 79.7(2) . . . . ? C4 C1 C2 C3 -35.1(2) . . . . ? C4 N1 C3 C2 -24.8(2) . . . . ? S1 N1 C3 C2 -172.03(16) . . . . ? C1 C2 C3 N1 36.4(2) . . . . ? C3 N1 C4 C12 125.79(19) . . . . ? S1 N1 C4 C12 -87.6(2) . . . . ? C3 N1 C4 C1 3.3(2) . . . . ? S1 N1 C4 C1 149.94(15) . . . . ? C5 C1 C4 N1 138.53(18) . . . . ? C2 C1 C4 N1 19.26(19) . . . . ? C13 C1 C4 N1 -99.40(18) . . . . ? C5 C1 C4 C12 16.4(2) . . . . ? C2 C1 C4 C12 -102.90(19) . . . . ? C13 C1 C4 C12 138.44(18) . . . . ? C2 C1 C5 C6 149.76(18) . . . . ? C13 C1 C5 C6 -84.0(2) . . . . ? C4 C1 C5 C6 35.5(2) . . . . ? C1 C5 C6 C7 135.7(2) . . . . ? C1 C5 C6 C11 -48.0(3) . . . . ? C11 C6 C7 C8 0.3(3) . . . . ? C5 C6 C7 C8 176.6(2) . . . . ? C6 C7 C8 C9 0.7(4) . . . . ? C7 C8 C9 C10 -0.7(4) . . . . ? C8 C9 C10 C11 -0.4(4) . . . . ? C9 C10 C11 C6 1.5(3) . . . . ? C9 C10 C11 C12 -179.9(2) . . . . ? C7 C6 C11 C10 -1.4(3) . . . . ? C5 C6 C11 C10 -177.92(19) . . . . ? C7 C6 C11 C12 179.8(2) . . . . ? C5 C6 C11 C12 3.3(3) . . . . ? C10 C11 C12 C4 -129.5(2) . . . . ? C6 C11 C12 C4 49.2(2) . . . . ? N1 C4 C12 C11 -175.41(17) . . . . ? C1 C4 C12 C11 -58.1(2) . . . . ? C5 C1 C13 C14 -65.6(2) . . . . ? C2 C1 C13 C14 59.9(2) . . . . ? C4 C1 C13 C14 172.13(18) . . . . ? C1 C13 C14 C19 92.1(3) . . . . ? C1 C13 C14 C15 -87.8(2) . . . . ? C19 C14 C15 C16 0.9(3) . . . . ? C13 C14 C15 C16 -179.1(2) . . . . ? C14 C15 C16 C17 -1.4(3) . . . . ? C15 C16 C17 C18 0.8(4) . . . . ? C16 C17 C18 C19 0.4(4) . . . . ? C17 C18 C19 C14 -0.9(4) . . . . ? C15 C14 C19 C18 0.2(3) . . . . ? C13 C14 C19 C18 -179.7(2) . . . . ? O4 S2 N2 C23 -174.84(18) . . . . ? O3 S2 N2 C23 -45.6(2) . . . . ? C40 S2 N2 C23 69.0(2) . . . . ? O4 S2 N2 C24 40.5(2) . . . . ? O3 S2 N2 C24 169.75(17) . . . . ? C40 S2 N2 C24 -75.7(2) . . . . ? C25 C21 C22 C23 -154.55(17) . . . . ? C33 C21 C22 C23 80.2(2) . . . . ? C24 C21 C22 C23 -34.9(2) . . . . ? C24 N2 C23 C22 -24.5(2) . . . . ? S2 N2 C23 C22 -171.55(15) . . . . ? C21 C22 C23 N2 36.1(2) . . . . ? C23 N2 C24 C32 125.71(19) . . . . ? S2 N2 C24 C32 -87.8(2) . . . . ? C23 N2 C24 C21 3.3(2) . . . . ? S2 N2 C24 C21 149.73(15) . . . . ? C22 C21 C24 N2 19.27(19) . . . . ? C25 C21 C24 N2 138.75(18) . . . . ? C33 C21 C24 N2 -99.63(18) . . . . ? C22 C21 C24 C32 -102.90(19) . . . . ? C25 C21 C24 C32 16.6(2) . . . . ? C33 C21 C24 C32 138.20(18) . . . . ? C22 C21 C25 C26 149.89(18) . . . . ? C33 C21 C25 C26 -83.9(2) . . . . ? C24 C21 C25 C26 35.4(2) . . . . ? C21 C25 C26 C27 135.3(2) . . . . ? C21 C25 C26 C31 -48.4(3) . . . . ? C31 C26 C27 C28 0.7(3) . . . . ? C25 C26 C27 C28 176.8(2) . . . . ? C26 C27 C28 C29 0.4(4) . . . . ? C27 C28 C29 C30 -0.7(4) . . . . ? C28 C29 C30 C31 -0.1(4) . . . . ? C27 C26 C31 C30 -1.4(3) . . . . ? C25 C26 C31 C30 -177.85(19) . . . . ? C27 C26 C31 C32 -179.8(2) . . . . ? C25 C26 C31 C32 3.8(3) . . . . ? C29 C30 C31 C26 1.2(3) . . . . ? C29 C30 C31 C32 179.4(2) . . . . ? C26 C31 C32 C24 48.9(2) . . . . ? C30 C31 C32 C24 -129.4(2) . . . . ? N2 C24 C32 C31 -175.31(17) . . . . ? C21 C24 C32 C31 -58.1(2) . . . . ? C22 C21 C33 C34 59.5(2) . . . . ? C25 C21 C33 C34 -65.9(2) . . . . ? C24 C21 C33 C34 172.11(18) . . . . ? C21 C33 C34 C39 91.2(3) . . . . ? C21 C33 C34 C35 -87.5(2) . . . . ? C39 C34 C35 C36 1.7(3) . . . . ? C33 C34 C35 C36 -179.6(2) . . . . ? C34 C35 C36 C37 -2.0(3) . . . . ? C35 C36 C37 C38 1.0(4) . . . . ? C36 C37 C38 C39 0.1(4) . . . . ? C35 C34 C39 C38 -0.6(3) . . . . ? C33 C34 C39 C38 -179.2(2) . . . . ? C37 C38 C39 C34 -0.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 34.97 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.837 _refine_diff_density_min -0.422 _refine_diff_density_rms 0.077