data_jl049 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H25 N3 O2 S' _chemical_formula_sum 'C23 H25 N3 O2 S' _chemical_formula_weight 407.52 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 monoclinic _symmetry_space_group_name_H-M 'P 21/a' _symmetry_space_group_name_Hall '-P 2yab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 10.3020(3) _cell_length_b 9.9176(3) _cell_length_c 20.2026(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.2098(19) _cell_angle_gamma 90.00 _cell_volume 2058.55(12) _cell_formula_units_Z 4 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 4251 _cell_measurement_theta_min 1.018 _cell_measurement_theta_max 26.373 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 0.182 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9508 _exptl_absorpt_correction_T_max 0.9856 _exptl_absorpt_process_details 'DENZO-SMN (Otwinowski & Minor, 1997)' _exptl_special_details ; The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling algorithm (Fox & Holmes, 1966) which effectively corrects for absorption effects. High redundancy data were used in the scaling program hence the 'multi-scan' code word was used. No transmission coefficients are available from the program (only scale factors for each frame). The scale factors in the experimental table are calculated from the 'size' command in the SHELXL-97 input file. ; _diffrn_ambient_temperature 150(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 'Nonius KappaCCD Diffractometer' _diffrn_measurement_method 'Phi and Omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7782 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0547 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 26.37 _reflns_number_total 4181 _reflns_number_gt 2941 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius COLLECT' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution SIR97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'WinGX, Ortep3' _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^)+(0.0529P)^2^+1.2362P] 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 SHELXL _refine_ls_extinction_coef 0.0035(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4181 _refine_ls_number_parameters 267 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0828 _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.1317 _refine_ls_wR_factor_gt 0.1167 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 S1 S 0.14033(5) -0.11571(6) 0.63643(3) 0.02925(18) Uani 1 1 d . . . O1 O 0.02500(15) -0.04003(19) 0.61778(9) 0.0373(4) Uani 1 1 d . . . O2 O 0.13114(16) -0.25178(17) 0.65981(9) 0.0364(4) Uani 1 1 d . . . N1 N 0.50523(18) 0.26548(19) 0.80691(10) 0.0281(5) Uani 1 1 d . . . N2 N 0.21865(18) -0.0316(2) 0.69590(10) 0.0299(5) Uani 1 1 d . . . N3 N 0.65214(19) 0.1652(2) 0.88372(10) 0.0316(5) Uani 1 1 d . . . C1 C 0.5505(2) 0.1496(2) 0.83508(11) 0.0263(5) Uani 1 1 d . . . C2 C 0.4965(2) 0.0216(2) 0.81785(11) 0.0254(5) Uani 1 1 d . . . C3 C 0.3997(2) 0.0223(2) 0.76594(11) 0.0259(5) Uani 1 1 d . . . C4 C 0.3284(2) -0.0973(2) 0.73566(12) 0.0307(6) Uani 1 1 d . . . H4A H 0.3841 -0.1497 0.7071 0.037 Uiso 1 1 calc R . . H4B H 0.2966 -0.1573 0.7701 0.037 Uiso 1 1 calc R . . C5 C 0.2376(2) 0.1151(2) 0.68850(12) 0.0284(5) Uani 1 1 d . . . H5A H 0.1598 0.1663 0.7000 0.034 Uiso 1 1 calc R . . H5B H 0.2582 0.1387 0.6428 0.034 Uiso 1 1 calc R . . C6 C 0.3520(2) 0.1409(2) 0.73779(11) 0.0262(5) Uani 1 1 d . . . C7 C 0.4048(2) 0.2624(2) 0.76024(12) 0.0277(5) Uani 1 1 d . . . C8 C 0.3538(2) 0.3950(3) 0.73362(14) 0.0359(6) Uani 1 1 d . . . H8A H 0.2607 0.4017 0.7399 0.043 Uiso 1 1 calc R . . H8B H 0.3673 0.4011 0.6862 0.043 Uiso 1 1 calc R . . H8C H 0.4003 0.4688 0.7574 0.043 Uiso 1 1 calc R . . C9 C 0.6930(3) 0.3014(3) 0.90348(13) 0.0373(6) Uani 1 1 d . . . H9A H 0.6160 0.3587 0.9062 0.045 Uiso 1 1 calc R . . H9B H 0.7484 0.3387 0.8706 0.045 Uiso 1 1 calc R . . H9C H 0.7419 0.2983 0.9469 0.045 Uiso 1 1 calc R . . C10 C 0.7528(2) 0.0632(3) 0.89706(14) 0.0383(6) Uani 1 1 d . . . H10A H 0.7397 -0.0105 0.8649 0.046 Uiso 1 1 calc R . . H10B H 0.7477 0.0278 0.9421 0.046 Uiso 1 1 calc R . . H10C H 0.8386 0.1037 0.8931 0.046 Uiso 1 1 calc R . . C11 C 0.5207(2) -0.1053(2) 0.85657(12) 0.0264(5) Uani 1 1 d . . . C12 C 0.4951(2) -0.1082(2) 0.92305(12) 0.0314(5) Uani 1 1 d . . . H12 H 0.4666 -0.0286 0.9437 0.038 Uiso 1 1 calc R . . C13 C 0.5107(3) -0.2266(3) 0.95972(13) 0.0384(6) Uani 1 1 d . . . H13 H 0.4943 -0.2271 1.0054 0.046 Uiso 1 1 calc R . . C14 C 0.5500(3) -0.3431(3) 0.92986(14) 0.0435(7) Uani 1 1 d . . . H14 H 0.5608 -0.4239 0.9550 0.052 Uiso 1 1 calc R . . C15 C 0.5738(3) -0.3426(3) 0.86324(14) 0.0406(7) Uani 1 1 d . . . H15 H 0.6002 -0.4231 0.8425 0.049 Uiso 1 1 calc R . . C16 C 0.5589(2) -0.2245(2) 0.82688(13) 0.0336(6) Uani 1 1 d . . . H16 H 0.5749 -0.2246 0.7812 0.040 Uiso 1 1 calc R . . C17 C 0.2349(2) -0.1163(2) 0.56735(12) 0.0253(5) Uani 1 1 d . . . C18 C 0.3425(2) -0.2004(2) 0.56683(12) 0.0292(5) Uani 1 1 d . . . H18 H 0.3644 -0.2591 0.6031 0.035 Uiso 1 1 calc R . . C19 C 0.4174(2) -0.1976(2) 0.51265(12) 0.0307(6) Uani 1 1 d . . . H19 H 0.4919 -0.2541 0.5125 0.037 Uiso 1 1 calc R . . C20 C 0.3865(2) -0.1144(2) 0.45860(12) 0.0293(5) Uani 1 1 d . . . C21 C 0.2781(2) -0.0315(2) 0.46003(13) 0.0334(6) Uani 1 1 d . . . H21 H 0.2554 0.0260 0.4234 0.040 Uiso 1 1 calc R . . C22 C 0.2027(2) -0.0313(3) 0.51395(13) 0.0321(6) Uani 1 1 d . . . H22 H 0.1293 0.0266 0.5145 0.039 Uiso 1 1 calc R . . C23 C 0.4695(2) -0.1134(3) 0.40046(14) 0.0388(6) Uani 1 1 d . . . H23A H 0.4219 -0.0699 0.3625 0.047 Uiso 1 1 calc R . . H23B H 0.4909 -0.2063 0.3888 0.047 Uiso 1 1 calc R . . H23C H 0.5500 -0.0634 0.4122 0.047 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 0.0227(3) 0.0378(4) 0.0269(3) -0.0024(3) 0.0002(2) -0.0037(3) O1 0.0221(8) 0.0538(12) 0.0358(10) -0.0073(9) -0.0003(7) 0.0037(8) O2 0.0375(10) 0.0399(10) 0.0319(10) 0.0016(8) 0.0027(8) -0.0131(8) N1 0.0250(10) 0.0292(11) 0.0300(11) 0.0018(8) 0.0025(8) -0.0018(8) N2 0.0290(10) 0.0304(11) 0.0293(12) -0.0020(9) -0.0042(8) 0.0004(9) N3 0.0288(10) 0.0322(11) 0.0324(12) -0.0003(9) -0.0057(9) -0.0026(9) C1 0.0253(11) 0.0323(13) 0.0215(12) -0.0013(10) 0.0029(9) 0.0026(10) C2 0.0259(11) 0.0270(12) 0.0235(12) -0.0008(9) 0.0038(9) 0.0009(10) C3 0.0235(11) 0.0314(13) 0.0229(13) -0.0009(10) 0.0035(9) -0.0008(10) C4 0.0294(12) 0.0304(13) 0.0312(14) -0.0010(10) -0.0052(10) 0.0007(10) C5 0.0246(11) 0.0327(13) 0.0274(13) 0.0003(10) -0.0014(9) 0.0045(10) C6 0.0233(11) 0.0319(13) 0.0235(12) 0.0007(10) 0.0027(9) 0.0016(10) C7 0.0272(12) 0.0308(13) 0.0255(13) 0.0021(10) 0.0056(9) 0.0007(10) C8 0.0367(13) 0.0311(14) 0.0393(15) 0.0040(11) -0.0002(11) 0.0003(11) C9 0.0380(14) 0.0371(14) 0.0359(15) -0.0027(12) -0.0031(11) -0.0079(12) C10 0.0310(13) 0.0422(15) 0.0405(16) 0.0058(12) -0.0060(11) -0.0013(12) C11 0.0254(11) 0.0270(12) 0.0265(13) 0.0004(10) -0.0011(9) -0.0008(10) C12 0.0395(13) 0.0291(12) 0.0256(13) -0.0022(10) 0.0019(10) -0.0014(11) C13 0.0508(16) 0.0388(15) 0.0258(14) 0.0042(11) 0.0029(11) -0.0049(13) C14 0.0572(17) 0.0317(14) 0.0401(17) 0.0085(12) -0.0064(13) -0.0022(13) C15 0.0538(17) 0.0272(13) 0.0399(16) 0.0003(11) -0.0031(13) 0.0049(12) C16 0.0408(14) 0.0336(14) 0.0261(14) -0.0004(10) 0.0001(11) 0.0049(11) C17 0.0233(11) 0.0258(11) 0.0263(13) -0.0035(10) -0.0008(9) -0.0030(10) C18 0.0287(12) 0.0274(12) 0.0308(14) 0.0010(10) -0.0017(10) -0.0013(10) C19 0.0262(11) 0.0294(13) 0.0361(15) -0.0059(11) 0.0009(10) 0.0032(10) C20 0.0250(11) 0.0321(13) 0.0306(14) -0.0076(11) 0.0013(9) -0.0082(10) C21 0.0347(13) 0.0346(14) 0.0303(14) 0.0052(11) -0.0003(11) -0.0008(11) C22 0.0271(12) 0.0334(14) 0.0354(15) 0.0025(11) -0.0006(10) 0.0045(10) C23 0.0324(13) 0.0486(16) 0.0364(15) -0.0087(12) 0.0083(11) -0.0097(12) _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 O1 1.4322(17) . ? S1 O2 1.4351(18) . ? S1 N2 1.627(2) . ? S1 C17 1.760(2) . ? N1 C7 1.348(3) . ? N1 C1 1.351(3) . ? N2 C5 1.478(3) . ? N2 C4 1.489(3) . ? N3 C1 1.391(3) . ? N3 C10 1.460(3) . ? N3 C9 1.462(3) . ? C1 C2 1.419(3) . ? C2 C3 1.394(3) . ? C2 C11 1.493(3) . ? C3 C6 1.380(3) . ? C3 C4 1.502(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.508(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.385(3) . ? C7 C8 1.501(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.388(3) . ? C11 C16 1.395(3) . ? C12 C13 1.391(4) . ? C12 H12 0.9500 . ? C13 C14 1.379(4) . ? C13 H13 0.9500 . ? C14 C15 1.386(4) . ? C14 H14 0.9500 . ? C15 C16 1.386(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.388(3) . ? C17 C22 1.390(3) . ? C18 C19 1.385(3) . ? C18 H18 0.9500 . ? C19 C20 1.387(4) . ? C19 H19 0.9500 . ? C20 C21 1.388(3) . ? C20 C23 1.503(3) . ? C21 C22 1.384(3) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 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 O1 S1 O2 120.39(11) . . ? O1 S1 N2 106.40(10) . . ? O2 S1 N2 106.27(11) . . ? O1 S1 C17 106.85(11) . . ? O2 S1 C17 108.15(11) . . ? N2 S1 C17 108.30(11) . . ? C7 N1 C1 120.0(2) . . ? C5 N2 C4 112.64(18) . . ? C5 N2 S1 119.49(16) . . ? C4 N2 S1 119.34(16) . . ? C1 N3 C10 122.7(2) . . ? C1 N3 C9 118.8(2) . . ? C10 N3 C9 113.8(2) . . ? N1 C1 N3 115.0(2) . . ? N1 C1 C2 122.7(2) . . ? N3 C1 C2 122.3(2) . . ? C3 C2 C1 115.2(2) . . ? C3 C2 C11 118.8(2) . . ? C1 C2 C11 125.3(2) . . ? C6 C3 C2 121.9(2) . . ? C6 C3 C4 110.91(19) . . ? C2 C3 C4 127.1(2) . . ? N2 C4 C3 101.72(18) . . ? N2 C4 H4A 111.4 . . ? C3 C4 H4A 111.4 . . ? N2 C4 H4B 111.4 . . ? C3 C4 H4B 111.4 . . ? H4A C4 H4B 109.3 . . ? N2 C5 C6 101.70(18) . . ? N2 C5 H5A 111.4 . . ? C6 C5 H5A 111.4 . . ? N2 C5 H5B 111.4 . . ? C6 C5 H5B 111.4 . . ? H5A C5 H5B 109.3 . . ? C3 C6 C7 119.2(2) . . ? C3 C6 C5 111.4(2) . . ? C7 C6 C5 129.3(2) . . ? N1 C7 C6 120.8(2) . . ? N1 C7 C8 117.5(2) . . ? C6 C7 C8 121.8(2) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N3 C9 H9A 109.5 . . ? N3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? N3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N3 C10 H10A 109.5 . . ? N3 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N3 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C16 118.6(2) . . ? C12 C11 C2 119.2(2) . . ? C16 C11 C2 122.0(2) . . ? C11 C12 C13 120.7(2) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C14 C13 C12 120.1(3) . . ? C14 C13 H13 120.0 . . ? C12 C13 H13 120.0 . . ? C13 C14 C15 120.0(2) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 C16 119.8(2) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C15 C16 C11 120.8(2) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C18 C17 C22 120.3(2) . . ? C18 C17 S1 119.79(18) . . ? C22 C17 S1 119.93(18) . . ? C19 C18 C17 119.0(2) . . ? C19 C18 H18 120.5 . . ? C17 C18 H18 120.5 . . ? C18 C19 C20 121.7(2) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 119.2 . . ? C19 C20 C21 118.3(2) . . ? C19 C20 C23 120.5(2) . . ? C21 C20 C23 121.2(2) . . ? C22 C21 C20 121.1(2) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C21 C22 C17 119.6(2) . . ? C21 C22 H22 120.2 . . ? C17 C22 H22 120.2 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 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 O1 S1 N2 C5 -47.1(2) . . . . ? O2 S1 N2 C5 -176.53(17) . . . . ? C17 S1 N2 C5 67.48(19) . . . . ? O1 S1 N2 C4 167.31(17) . . . . ? O2 S1 N2 C4 37.9(2) . . . . ? C17 S1 N2 C4 -78.1(2) . . . . ? C7 N1 C1 N3 -178.5(2) . . . . ? C7 N1 C1 C2 -0.2(3) . . . . ? C10 N3 C1 N1 -149.7(2) . . . . ? C9 N3 C1 N1 4.8(3) . . . . ? C10 N3 C1 C2 32.0(3) . . . . ? C9 N3 C1 C2 -173.6(2) . . . . ? N1 C1 C2 C3 4.8(3) . . . . ? N3 C1 C2 C3 -177.0(2) . . . . ? N1 C1 C2 C11 -165.6(2) . . . . ? N3 C1 C2 C11 12.6(4) . . . . ? C1 C2 C3 C6 -5.7(3) . . . . ? C11 C2 C3 C6 165.3(2) . . . . ? C1 C2 C3 C4 177.9(2) . . . . ? C11 C2 C3 C4 -11.0(4) . . . . ? C5 N2 C4 C3 13.2(2) . . . . ? S1 N2 C4 C3 161.05(16) . . . . ? C6 C3 C4 N2 -10.0(3) . . . . ? C2 C3 C4 N2 166.7(2) . . . . ? C4 N2 C5 C6 -11.3(2) . . . . ? S1 N2 C5 C6 -159.00(16) . . . . ? C2 C3 C6 C7 2.2(3) . . . . ? C4 C3 C6 C7 179.1(2) . . . . ? C2 C3 C6 C5 -173.3(2) . . . . ? C4 C3 C6 C5 3.7(3) . . . . ? N2 C5 C6 C3 4.5(3) . . . . ? N2 C5 C6 C7 -170.4(2) . . . . ? C1 N1 C7 C6 -3.8(3) . . . . ? C1 N1 C7 C8 176.5(2) . . . . ? C3 C6 C7 N1 2.9(3) . . . . ? C5 C6 C7 N1 177.3(2) . . . . ? C3 C6 C7 C8 -177.5(2) . . . . ? C5 C6 C7 C8 -3.1(4) . . . . ? C3 C2 C11 C12 -114.4(2) . . . . ? C1 C2 C11 C12 55.6(3) . . . . ? C3 C2 C11 C16 60.5(3) . . . . ? C1 C2 C11 C16 -129.4(3) . . . . ? C16 C11 C12 C13 1.8(4) . . . . ? C2 C11 C12 C13 177.0(2) . . . . ? C11 C12 C13 C14 -1.1(4) . . . . ? C12 C13 C14 C15 -0.1(4) . . . . ? C13 C14 C15 C16 0.5(4) . . . . ? C14 C15 C16 C11 0.3(4) . . . . ? C12 C11 C16 C15 -1.4(4) . . . . ? C2 C11 C16 C15 -176.4(2) . . . . ? O1 S1 C17 C18 -169.45(18) . . . . ? O2 S1 C17 C18 -38.5(2) . . . . ? N2 S1 C17 C18 76.3(2) . . . . ? O1 S1 C17 C22 11.4(2) . . . . ? O2 S1 C17 C22 142.41(19) . . . . ? N2 S1 C17 C22 -102.8(2) . . . . ? C22 C17 C18 C19 0.4(3) . . . . ? S1 C17 C18 C19 -178.68(18) . . . . ? C17 C18 C19 C20 -0.9(4) . . . . ? C18 C19 C20 C21 0.6(4) . . . . ? C18 C19 C20 C23 -180.0(2) . . . . ? C19 C20 C21 C22 0.2(4) . . . . ? C23 C20 C21 C22 -179.2(2) . . . . ? C20 C21 C22 C17 -0.7(4) . . . . ? C18 C17 C22 C21 0.4(4) . . . . ? S1 C17 C22 C21 179.47(18) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.231 _refine_diff_density_min -0.415 _refine_diff_density_rms 0.056