data_cd25467 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C23 H27 N O2 S' _chemical_formula_weight 381.52 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.9949(13) _cell_length_b 8.8953(11) _cell_length_c 21.764(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.626(3) _cell_angle_gamma 90.00 _cell_volume 2118.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 968 _cell_measurement_theta_min 5.902 _cell_measurement_theta_max 35.478 _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.416 _exptl_crystal_size_mid 0.304 _exptl_crystal_size_min 0.107 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.196 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 0.170 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.65390 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 '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 12112 _diffrn_reflns_av_R_equivalents 0.0969 _diffrn_reflns_av_sigmaI/netI 0.1462 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 27.00 _reflns_number_total 4588 _reflns_number_gt 1800 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0302P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0140(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4588 _refine_ls_number_parameters 247 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1469 _refine_ls_R_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.1181 _refine_ls_wR_factor_gt 0.0943 _refine_ls_goodness_of_fit_ref 0.800 _refine_ls_restrained_S_all 0.800 _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 1.08765(7) 0.64792(9) 0.12433(3) 0.0594(3) Uani 1 1 d . . . O1 O 0.99059(16) 0.5493(2) 0.09935(8) 0.0661(6) Uani 1 1 d . . . O2 O 1.14416(18) 0.6153(2) 0.18526(8) 0.0845(7) Uani 1 1 d . . . N1 N 1.0126(2) 1.0695(3) 0.14350(12) 0.0650(7) Uani 1 1 d . . . C1 C 0.9309(3) 1.0365(4) 0.09331(13) 0.0652(9) Uani 1 1 d . . . H1 H 0.8759 1.1042 0.0733 0.078 Uiso 1 1 calc R . . C2 C 0.9428(2) 0.8905(3) 0.07747(12) 0.0522(7) Uani 1 1 d . . . C3 C 1.0344(2) 0.8299(3) 0.12188(11) 0.0506(7) Uani 1 1 d . . . C4 C 1.0754(3) 0.9444(4) 0.16145(13) 0.0609(8) Uani 1 1 d . . . C5 C 1.1736(3) 0.9475(4) 0.21519(12) 0.0920(11) Uani 1 1 d . . . H5A H 1.2384 1.0132 0.2057 0.138 Uiso 1 1 calc R . . H5B H 1.2053 0.8479 0.2226 0.138 Uiso 1 1 calc R . . H5C H 1.1394 0.9833 0.2514 0.138 Uiso 1 1 calc R . . C6 C 0.8728(2) 0.8108(3) 0.02416(11) 0.0609(8) Uani 1 1 d . . . H6A H 0.8404 0.7180 0.0394 0.073 Uiso 1 1 calc R . . H6B H 0.9296 0.7839 -0.0054 0.073 Uiso 1 1 calc R . . C7 C 0.7678(3) 0.8986(3) -0.00952(13) 0.0755(10) Uani 1 1 d . . . H7A H 0.7989 0.9910 -0.0258 0.091 Uiso 1 1 calc R . . H7B H 0.7093 0.9250 0.0193 0.091 Uiso 1 1 calc R . . C8 C 0.7030(3) 0.8048(4) -0.06330(14) 0.0815(10) Uani 1 1 d . . . H8A H 0.7619 0.7823 -0.0924 0.098 Uiso 1 1 calc R . . H8B H 0.6772 0.7100 -0.0467 0.098 Uiso 1 1 calc R . . C9 C 0.5959(3) 0.8770(4) -0.09713(15) 0.1058(13) Uani 1 1 d . . . H9A H 0.6203 0.9727 -0.1133 0.127 Uiso 1 1 calc R . . H9B H 0.5349 0.8964 -0.0688 0.127 Uiso 1 1 calc R . . C10 C 0.5398(3) 0.7797(5) -0.15017(15) 0.1255(15) Uani 1 1 d . . . H10A H 0.5937 0.7771 -0.1823 0.188 Uiso 1 1 calc R . . H10B H 0.4626 0.8214 -0.1661 0.188 Uiso 1 1 calc R . . H10C H 0.5279 0.6796 -0.1355 0.188 Uiso 1 1 calc R . . C11 C 1.0162(3) 1.2117(4) 0.17685(14) 0.0843(11) Uani 1 1 d . . . H11A H 0.9867 1.2909 0.1486 0.101 Uiso 1 1 calc R . . H11B H 1.1004 1.2345 0.1914 0.101 Uiso 1 1 calc R . . C12 C 0.9407(3) 1.2119(4) 0.23150(14) 0.0674(9) Uani 1 1 d . . . C13 C 0.9456(3) 1.3337(4) 0.26933(16) 0.0804(10) Uani 1 1 d . . . H13 H 0.9968 1.4136 0.2621 0.096 Uiso 1 1 calc R . . C14 C 0.8745(4) 1.3398(5) 0.31876(17) 0.0994(13) Uani 1 1 d . . . H14 H 0.8790 1.4233 0.3446 0.119 Uiso 1 1 calc R . . C15 C 0.7991(3) 1.2249(6) 0.32931(17) 0.0992(14) Uani 1 1 d . . . H15 H 0.7494 1.2309 0.3614 0.119 Uiso 1 1 calc R . . C16 C 0.7958(3) 1.1012(5) 0.29329(18) 0.1170(16) Uani 1 1 d . . . H16 H 0.7461 1.0205 0.3016 0.140 Uiso 1 1 calc R . . C17 C 0.8664(3) 1.0942(4) 0.24397(16) 0.1061(14) Uani 1 1 d . . . H17 H 0.8633 1.0090 0.2191 0.127 Uiso 1 1 calc R . . C18 C 1.2036(2) 0.6429(3) 0.07305(13) 0.0558(7) Uani 1 1 d . . . C19 C 1.1731(3) 0.6101(3) 0.01185(13) 0.0622(8) Uani 1 1 d . . . H19 H 1.0925 0.5890 -0.0025 0.075 Uiso 1 1 calc R . . C20 C 1.2625(3) 0.6086(4) -0.02797(15) 0.0797(10) Uani 1 1 d . . . H20 H 1.2421 0.5878 -0.0696 0.096 Uiso 1 1 calc R . . C21 C 1.3807(3) 0.6373(4) -0.0069(2) 0.0981(12) Uani 1 1 d . . . H21 H 1.4410 0.6339 -0.0340 0.118 Uiso 1 1 calc R . . C22 C 1.4116(3) 0.6711(4) 0.0539(2) 0.1093(14) Uani 1 1 d . . . H22 H 1.4924 0.6933 0.0677 0.131 Uiso 1 1 calc R . . C23 C 1.3231(3) 0.6724(4) 0.09488(15) 0.0857(11) Uani 1 1 d . . . H23 H 1.3439 0.6928 0.1365 0.103 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 0.0684(5) 0.0560(6) 0.0519(5) 0.0068(4) -0.0033(4) -0.0007(4) O1 0.0704(12) 0.0552(14) 0.0710(13) 0.0080(10) -0.0020(10) -0.0146(11) O2 0.1076(16) 0.0872(19) 0.0538(12) 0.0186(11) -0.0173(12) 0.0081(13) N1 0.0776(18) 0.0514(19) 0.0700(18) -0.0070(15) 0.0283(15) -0.0083(15) C1 0.067(2) 0.069(3) 0.062(2) 0.0090(18) 0.0164(18) 0.0012(18) C2 0.0559(18) 0.053(2) 0.0495(18) 0.0051(15) 0.0141(15) 0.0001(16) C3 0.0579(17) 0.050(2) 0.0440(16) 0.0008(14) 0.0067(14) -0.0017(15) C4 0.069(2) 0.063(2) 0.0518(19) -0.0018(17) 0.0117(16) -0.0109(18) C5 0.100(2) 0.102(3) 0.071(2) -0.012(2) -0.011(2) -0.024(2) C6 0.0579(18) 0.070(2) 0.0545(18) 0.0089(16) 0.0059(15) 0.0072(16) C7 0.074(2) 0.072(3) 0.080(2) 0.0117(19) 0.0018(18) 0.0036(18) C8 0.075(2) 0.086(3) 0.079(2) 0.003(2) -0.0137(19) 0.012(2) C9 0.110(3) 0.096(4) 0.104(3) 0.012(2) -0.021(2) -0.002(2) C10 0.149(3) 0.124(4) 0.095(3) -0.013(3) -0.032(3) -0.015(3) C11 0.105(3) 0.064(3) 0.090(2) -0.0197(19) 0.038(2) -0.016(2) C12 0.069(2) 0.064(3) 0.071(2) -0.0123(18) 0.0149(18) -0.0042(18) C13 0.073(2) 0.076(3) 0.092(3) -0.018(2) 0.007(2) 0.007(2) C14 0.100(3) 0.105(4) 0.093(3) -0.038(3) 0.007(2) 0.014(3) C15 0.081(3) 0.139(5) 0.080(3) -0.020(3) 0.021(2) 0.005(3) C16 0.113(3) 0.145(5) 0.100(3) -0.029(3) 0.044(3) -0.055(3) C17 0.127(3) 0.102(4) 0.097(3) -0.039(2) 0.051(3) -0.049(3) C18 0.0503(17) 0.050(2) 0.066(2) -0.0036(16) 0.0002(15) 0.0020(15) C19 0.0623(19) 0.058(2) 0.065(2) -0.0017(16) -0.0022(17) 0.0010(16) C20 0.080(2) 0.081(3) 0.080(2) -0.0071(19) 0.016(2) 0.006(2) C21 0.075(3) 0.093(3) 0.131(4) -0.019(3) 0.036(3) -0.003(2) C22 0.054(2) 0.119(4) 0.155(4) -0.040(3) 0.007(3) -0.004(2) C23 0.070(2) 0.091(3) 0.092(3) -0.019(2) -0.017(2) 0.004(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 S1 O2 1.4379(17) . ? S1 O1 1.4457(18) . ? S1 C3 1.720(3) . ? S1 C18 1.775(3) . ? N1 C4 1.347(3) . ? N1 C1 1.376(3) . ? N1 C11 1.457(3) . ? C1 C2 1.354(4) . ? C1 H1 0.9300 . ? C2 C3 1.431(3) . ? C2 C6 1.505(3) . ? C3 C4 1.381(4) . ? C4 C5 1.512(3) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.521(3) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.552(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.473(4) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.524(4) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.516(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 C13 1.359(4) . ? C12 C17 1.371(4) . ? C13 C14 1.391(4) . ? C13 H13 0.9300 . ? C14 C15 1.350(5) . ? C14 H14 0.9300 . ? C15 C16 1.349(5) . ? C15 H15 0.9300 . ? C16 C17 1.386(4) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.373(3) . ? C18 C23 1.378(3) . ? C19 C20 1.372(3) . ? C19 H19 0.9300 . ? C20 C21 1.360(4) . ? C20 H20 0.9300 . ? C21 C22 1.366(4) . ? C21 H21 0.9300 . ? C22 C23 1.384(4) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? 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 117.43(12) . . ? O2 S1 C3 109.48(13) . . ? O1 S1 C3 108.84(12) . . ? O2 S1 C18 107.63(13) . . ? O1 S1 C18 107.31(12) . . ? C3 S1 C18 105.49(13) . . ? C4 N1 C1 109.3(3) . . ? C4 N1 C11 125.8(3) . . ? C1 N1 C11 124.4(3) . . ? C2 C1 N1 109.6(3) . . ? C2 C1 H1 125.2 . . ? N1 C1 H1 125.2 . . ? C1 C2 C3 105.6(3) . . ? C1 C2 C6 126.4(3) . . ? C3 C2 C6 128.0(3) . . ? C4 C3 C2 107.9(3) . . ? C4 C3 S1 125.9(2) . . ? C2 C3 S1 126.2(2) . . ? N1 C4 C3 107.6(3) . . ? N1 C4 C5 121.1(3) . . ? C3 C4 C5 131.3(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C2 C6 C7 115.9(2) . . ? C2 C6 H6A 108.3 . . ? C7 C6 H6A 108.3 . . ? C2 C6 H6B 108.3 . . ? C7 C6 H6B 108.3 . . ? H6A C6 H6B 107.4 . . ? C6 C7 C8 111.0(3) . . ? C6 C7 H7A 109.4 . . ? C8 C7 H7A 109.4 . . ? C6 C7 H7B 109.4 . . ? C8 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C7 115.4(3) . . ? C9 C8 H8A 108.4 . . ? C7 C8 H8A 108.4 . . ? C9 C8 H8B 108.4 . . ? C7 C8 H8B 108.4 . . ? H8A C8 H8B 107.5 . . ? C8 C9 C10 112.1(3) . . ? C8 C9 H9A 109.2 . . ? C10 C9 H9A 109.2 . . ? C8 C9 H9B 109.2 . . ? C10 C9 H9B 109.2 . . ? H9A C9 H9B 107.9 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N1 C11 C12 113.7(3) . . ? N1 C11 H11A 108.8 . . ? C12 C11 H11A 108.8 . . ? N1 C11 H11B 108.8 . . ? C12 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? C13 C12 C17 118.5(3) . . ? C13 C12 C11 118.9(3) . . ? C17 C12 C11 122.5(3) . . ? C12 C13 C14 120.5(3) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? C15 C14 C13 120.2(4) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 120.0(4) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.1(4) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C12 C17 C16 120.6(3) . . ? C12 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C19 C18 C23 120.6(3) . . ? C19 C18 S1 119.6(2) . . ? C23 C18 S1 119.8(2) . . ? C20 C19 C18 119.5(3) . . ? C20 C19 H19 120.2 . . ? C18 C19 H19 120.2 . . ? C21 C20 C19 120.3(3) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 120.5(4) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C21 C22 C23 120.1(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C18 C23 C22 118.9(3) . . ? C18 C23 H23 120.5 . . ? C22 C23 H23 120.5 . . ? 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 C4 N1 C1 C2 -1.7(3) . . . . ? C11 N1 C1 C2 -173.3(2) . . . . ? N1 C1 C2 C3 1.9(3) . . . . ? N1 C1 C2 C6 -178.3(2) . . . . ? C1 C2 C3 C4 -1.5(3) . . . . ? C6 C2 C3 C4 178.7(2) . . . . ? C1 C2 C3 S1 -179.78(19) . . . . ? C6 C2 C3 S1 0.5(4) . . . . ? O2 S1 C3 C4 22.3(3) . . . . ? O1 S1 C3 C4 151.9(2) . . . . ? C18 S1 C3 C4 -93.2(3) . . . . ? O2 S1 C3 C2 -159.7(2) . . . . ? O1 S1 C3 C2 -30.2(3) . . . . ? C18 S1 C3 C2 84.7(2) . . . . ? C1 N1 C4 C3 0.6(3) . . . . ? C11 N1 C4 C3 172.1(2) . . . . ? C1 N1 C4 C5 178.9(2) . . . . ? C11 N1 C4 C5 -9.6(4) . . . . ? C2 C3 C4 N1 0.5(3) . . . . ? S1 C3 C4 N1 178.80(18) . . . . ? C2 C3 C4 C5 -177.5(3) . . . . ? S1 C3 C4 C5 0.7(4) . . . . ? C1 C2 C6 C7 -8.4(4) . . . . ? C3 C2 C6 C7 171.3(2) . . . . ? C2 C6 C7 C8 -180.0(2) . . . . ? C6 C7 C8 C9 177.2(3) . . . . ? C7 C8 C9 C10 178.4(3) . . . . ? C4 N1 C11 C12 -77.8(4) . . . . ? C1 N1 C11 C12 92.4(3) . . . . ? N1 C11 C12 C13 174.3(3) . . . . ? N1 C11 C12 C17 -6.4(5) . . . . ? C17 C12 C13 C14 -1.4(5) . . . . ? C11 C12 C13 C14 177.9(3) . . . . ? C12 C13 C14 C15 -0.5(5) . . . . ? C13 C14 C15 C16 2.5(6) . . . . ? C14 C15 C16 C17 -2.4(6) . . . . ? C13 C12 C17 C16 1.4(5) . . . . ? C11 C12 C17 C16 -177.9(3) . . . . ? C15 C16 C17 C12 0.5(6) . . . . ? O2 S1 C18 C19 154.0(2) . . . . ? O1 S1 C18 C19 26.7(3) . . . . ? C3 S1 C18 C19 -89.2(3) . . . . ? O2 S1 C18 C23 -26.2(3) . . . . ? O1 S1 C18 C23 -153.5(2) . . . . ? C3 S1 C18 C23 90.6(3) . . . . ? C23 C18 C19 C20 -0.8(4) . . . . ? S1 C18 C19 C20 179.0(2) . . . . ? C18 C19 C20 C21 0.9(5) . . . . ? C19 C20 C21 C22 -1.4(6) . . . . ? C20 C21 C22 C23 1.8(6) . . . . ? C19 C18 C23 C22 1.2(5) . . . . ? S1 C18 C23 C22 -178.6(3) . . . . ? C21 C22 C23 C18 -1.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.223 _refine_diff_density_min -0.136 _refine_diff_density_rms 0.037 #===END