_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_ubsc03 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ubsc03 _chemical_melting_point ? _chemical_formula_moiety 'C28 H31 N O2 S' _chemical_formula_sum 'C28 H31 N O2 S' _chemical_formula_weight 445.60 _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 monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.7443(13) _cell_length_b 8.0352(9) _cell_length_c 13.3688(15) _cell_angle_alpha 90.00 _cell_angle_beta 115.322(2) _cell_angle_gamma 90.00 _cell_volume 1140.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 4064 _cell_measurement_theta_min 3.18 _cell_measurement_theta_max 37.79 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.298 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 476 _exptl_absorpt_coefficient_mu 0.168 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9482 _exptl_absorpt_correction_T_max 0.9672 _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 41022 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 37.03 _reflns_number_total 11529 _reflns_number_gt 10245 _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^)+(0.0642P)^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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), 5449 Friedel pairs, Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(3) _refine_ls_number_reflns 11529 _refine_ls_number_parameters 292 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.1041 _refine_ls_wR_factor_gt 0.0990 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _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 0.78601(2) 0.74717(3) 0.54362(2) 0.01705(5) Uani 1 1 d . . . O1 O 0.72237(8) 0.76377(11) 0.42529(7) 0.02383(16) Uani 1 1 d . . . O2 O 0.86803(8) 0.87719(10) 0.60907(8) 0.02442(16) Uani 1 1 d . . . N1 N 0.86994(8) 0.57927(10) 0.56863(7) 0.01540(13) Uani 1 1 d . . . C1 C 0.94544(8) 0.33367(10) 0.67988(7) 0.01236(14) Uani 1 1 d . . . C2 C 0.83175(9) 0.29341(12) 0.57027(8) 0.01568(15) Uani 1 1 d . . . H2A H 0.8439 0.1857 0.5402 0.019 Uiso 1 1 calc R . . H2B H 0.7535 0.2877 0.5810 0.019 Uiso 1 1 calc R . . C3 C 0.82535(10) 0.43525(12) 0.49310(8) 0.01744(16) Uani 1 1 d . . . H3A H 0.8809 0.4141 0.4559 0.021 Uiso 1 1 calc R . . H3B H 0.7381 0.4527 0.4364 0.021 Uiso 1 1 calc R . . C4 C 0.94230(9) 0.52641(11) 0.68588(8) 0.01384(14) Uani 1 1 d . . . H4 H 0.8957 0.5604 0.7301 0.017 Uiso 1 1 calc R . . C5 C 1.06948(8) 0.27954(11) 0.67560(7) 0.01462(15) Uani 1 1 d . . . H5A H 1.0707 0.1571 0.6681 0.018 Uiso 1 1 calc R . . H5B H 1.0755 0.3305 0.6106 0.018 Uiso 1 1 calc R . . C6 C 1.17956(9) 0.33394(12) 0.78000(8) 0.01447(15) Uani 1 1 d . . . C7 C 1.27643(9) 0.22700(12) 0.84767(8) 0.01612(16) Uani 1 1 d . . . C8 C 1.36752(9) 0.28831(14) 0.94815(8) 0.01941(17) Uani 1 1 d . . . H8 H 1.4339 0.2174 0.9944 0.023 Uiso 1 1 calc R . . C9 C 1.36257(10) 0.45088(14) 0.98143(8) 0.02049(18) Uani 1 1 d . . . H9 H 1.4240 0.4896 1.0506 0.025 Uiso 1 1 calc R . . C10 C 1.26756(10) 0.55662(13) 0.91326(9) 0.01951(17) Uani 1 1 d . . . H10 H 1.2646 0.6683 0.9353 0.023 Uiso 1 1 calc R . . C11 C 1.17643(9) 0.49852(12) 0.81235(8) 0.01639(16) Uani 1 1 d . . . C12 C 1.07355(9) 0.60904(12) 0.73452(9) 0.01964(18) Uani 1 1 d . . . H12A H 1.0944 0.6422 0.6730 0.024 Uiso 1 1 calc R . . H12B H 1.0703 0.7114 0.7744 0.024 Uiso 1 1 calc R . . C13 C 1.28442(10) 0.05001(14) 0.81461(9) 0.02146(19) Uani 1 1 d . . . H13A H 1.2034 -0.0055 0.7951 0.032 Uiso 1 1 calc R . . H13B H 1.3505 -0.0087 0.8765 0.032 Uiso 1 1 calc R . . H13C H 1.3046 0.0489 0.7507 0.032 Uiso 1 1 calc R . . C14 C 0.93593(8) 0.24070(12) 0.77775(7) 0.01393(13) Uani 1 1 d . . . H14A H 0.9219 0.1213 0.7579 0.017 Uiso 1 1 calc R . . H14B H 1.0187 0.2498 0.8425 0.017 Uiso 1 1 calc R . . C15 C 0.83636(9) 0.29540(12) 0.81372(8) 0.01505(15) Uani 1 1 d . . . C16 C 0.71346(9) 0.23392(14) 0.75967(8) 0.01905(17) Uani 1 1 d . . . H16 H 0.6936 0.1593 0.6994 0.023 Uiso 1 1 calc R . . C17 C 0.61951(10) 0.27885(16) 0.79160(10) 0.0248(2) Uani 1 1 d . . . H17 H 0.5364 0.2365 0.7532 0.030 Uiso 1 1 calc R . . C18 C 0.64890(11) 0.38661(16) 0.88060(10) 0.0255(2) Uani 1 1 d . . . H18 H 0.5856 0.4192 0.9031 0.031 Uiso 1 1 calc R . . C19 C 0.77002(12) 0.44603(15) 0.93612(9) 0.0237(2) Uani 1 1 d . . . H19 H 0.7892 0.5186 0.9973 0.028 Uiso 1 1 calc R . . C20 C 0.86512(10) 0.40238(13) 0.90486(8) 0.01883(17) Uani 1 1 d . . . C21 C 0.99641(12) 0.46781(18) 0.97198(10) 0.0290(2) Uani 1 1 d . . . H21A H 0.9987 0.5284 1.0364 0.044 Uiso 1 1 calc R . . H21B H 1.0200 0.5430 0.9262 0.044 Uiso 1 1 calc R . . H21C H 1.0558 0.3745 0.9969 0.044 Uiso 1 1 calc R . . C22 C 0.67055(9) 0.71857(11) 0.59312(8) 0.01573(16) Uani 1 1 d . . . C23 C 0.56168(9) 0.62850(13) 0.52997(8) 0.01871(17) Uani 1 1 d . . . H23 H 0.5492 0.5842 0.4601 0.022 Uiso 1 1 calc R . . C24 C 0.47225(10) 0.60440(13) 0.57010(9) 0.01902(17) Uani 1 1 d . . . H24 H 0.3987 0.5418 0.5276 0.023 Uiso 1 1 calc R . . C25 C 0.48773(10) 0.67033(13) 0.67221(9) 0.01755(16) Uani 1 1 d . . . C26 C 0.59698(10) 0.76015(15) 0.73342(8) 0.02144(18) Uani 1 1 d . . . H26 H 0.6091 0.8057 0.8028 0.026 Uiso 1 1 calc R . . C27 C 0.68858(10) 0.78463(13) 0.69519(9) 0.01959(17) Uani 1 1 d . . . H27 H 0.7628 0.8458 0.7382 0.024 Uiso 1 1 calc R . . C28 C 0.39053(11) 0.64035(15) 0.71509(10) 0.02286(19) Uani 1 1 d . . . H28A H 0.3781 0.5203 0.7189 0.034 Uiso 1 1 calc R . . H28B H 0.3108 0.6922 0.6652 0.034 Uiso 1 1 calc R . . H28C H 0.4192 0.6889 0.7891 0.034 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 0.01875(10) 0.01327(9) 0.02304(10) 0.00579(8) 0.01267(8) 0.00302(8) O1 0.0255(4) 0.0269(4) 0.0237(3) 0.0134(3) 0.0149(3) 0.0103(3) O2 0.0242(4) 0.0123(3) 0.0409(5) 0.0011(3) 0.0178(4) -0.0017(3) N1 0.0171(3) 0.0131(3) 0.0165(3) 0.0030(2) 0.0077(3) 0.0023(2) C1 0.0133(4) 0.0110(3) 0.0127(3) -0.0001(2) 0.0055(3) -0.0004(2) C2 0.0157(4) 0.0146(3) 0.0133(3) -0.0002(3) 0.0030(3) -0.0010(3) C3 0.0215(4) 0.0165(4) 0.0133(3) 0.0011(3) 0.0065(3) 0.0027(3) C4 0.0149(4) 0.0119(3) 0.0147(3) 0.0003(3) 0.0064(3) -0.0001(3) C5 0.0144(4) 0.0162(4) 0.0137(3) -0.0011(3) 0.0064(3) 0.0010(3) C6 0.0136(4) 0.0169(3) 0.0140(3) -0.0009(3) 0.0070(3) -0.0009(3) C7 0.0138(4) 0.0197(4) 0.0156(3) -0.0002(3) 0.0070(3) 0.0006(3) C8 0.0141(4) 0.0265(5) 0.0161(4) 0.0008(3) 0.0050(3) -0.0010(3) C9 0.0165(4) 0.0272(5) 0.0166(4) -0.0032(3) 0.0059(3) -0.0066(3) C10 0.0184(4) 0.0201(4) 0.0201(4) -0.0044(3) 0.0082(3) -0.0062(3) C11 0.0151(4) 0.0160(4) 0.0187(4) -0.0020(3) 0.0078(3) -0.0031(3) C12 0.0178(4) 0.0139(4) 0.0247(4) 0.0000(3) 0.0068(4) -0.0025(3) C13 0.0201(4) 0.0218(4) 0.0202(4) -0.0004(3) 0.0065(4) 0.0050(3) C14 0.0150(3) 0.0126(3) 0.0146(3) 0.0006(3) 0.0067(3) 0.0008(3) C15 0.0165(4) 0.0145(3) 0.0153(3) 0.0019(3) 0.0079(3) 0.0000(3) C16 0.0174(4) 0.0206(4) 0.0191(4) 0.0028(3) 0.0078(3) -0.0014(3) C17 0.0177(4) 0.0316(6) 0.0267(5) 0.0091(4) 0.0112(4) 0.0022(4) C18 0.0260(5) 0.0298(5) 0.0281(5) 0.0122(4) 0.0187(4) 0.0100(4) C19 0.0325(6) 0.0231(5) 0.0230(5) 0.0029(4) 0.0190(4) 0.0050(4) C20 0.0231(5) 0.0193(4) 0.0173(4) -0.0005(3) 0.0117(4) -0.0007(3) C21 0.0315(6) 0.0350(6) 0.0240(5) -0.0133(4) 0.0152(5) -0.0119(5) C22 0.0169(4) 0.0144(4) 0.0177(4) 0.0028(3) 0.0091(3) 0.0025(3) C23 0.0179(4) 0.0215(4) 0.0171(4) -0.0007(3) 0.0079(3) 0.0004(3) C24 0.0174(4) 0.0193(4) 0.0211(4) -0.0008(3) 0.0089(3) -0.0007(3) C25 0.0185(4) 0.0175(4) 0.0191(4) 0.0030(3) 0.0104(3) 0.0028(3) C26 0.0246(4) 0.0242(5) 0.0185(4) -0.0039(4) 0.0121(3) -0.0001(4) C27 0.0189(4) 0.0194(4) 0.0214(4) -0.0024(3) 0.0095(3) -0.0007(3) C28 0.0239(5) 0.0249(5) 0.0255(5) 0.0046(4) 0.0160(4) 0.0031(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 S1 O2 1.4366(9) . ? S1 O1 1.4380(8) . ? S1 N1 1.6192(8) . ? S1 C22 1.7598(10) . ? N1 C3 1.4767(13) . ? N1 C4 1.4899(12) . ? C1 C2 1.5366(13) . ? C1 C5 1.5446(13) . ? C1 C14 1.5516(13) . ? C1 C4 1.5520(12) . ? C2 C3 1.5174(14) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C12 1.5435(14) . ? C4 H4 1.0000 . ? C5 C6 1.5056(13) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C11 1.3967(13) . ? C6 C7 1.4039(13) . ? C7 C8 1.4008(14) . ? C7 C13 1.5041(15) . ? C8 C9 1.3892(16) . ? C8 H8 0.9500 . ? C9 C10 1.3884(15) . ? C9 H9 0.9500 . ? C10 C11 1.3957(14) . ? C10 H10 0.9500 . ? C11 C12 1.5020(14) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.5076(13) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.3990(13) . ? C15 C20 1.4091(14) . ? C16 C17 1.3904(15) . ? C16 H16 0.9500 . ? C17 C18 1.3904(19) . ? C17 H17 0.9500 . ? C18 C19 1.3781(18) . ? C18 H18 0.9500 . ? C19 C20 1.3945(15) . ? C19 H19 0.9500 . ? C20 C21 1.5084(16) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C27 1.3934(14) . ? C22 C23 1.3957(14) . ? C23 C24 1.3822(14) . ? C23 H23 0.9500 . ? C24 C25 1.4018(15) . ? C24 H24 0.9500 . ? C25 C26 1.3923(15) . ? C25 C28 1.4998(15) . ? C26 C27 1.3884(15) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 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 120.01(5) . . ? O2 S1 N1 106.84(5) . . ? O1 S1 N1 106.77(5) . . ? O2 S1 C22 106.85(5) . . ? O1 S1 C22 107.71(5) . . ? N1 S1 C22 108.21(4) . . ? C3 N1 C4 111.83(7) . . ? C3 N1 S1 120.35(7) . . ? C4 N1 S1 118.53(7) . . ? C2 C1 C5 110.73(7) . . ? C2 C1 C14 110.87(7) . . ? C5 C1 C14 107.75(7) . . ? C2 C1 C4 103.25(7) . . ? C5 C1 C4 109.06(7) . . ? C14 C1 C4 115.15(7) . . ? C3 C2 C1 105.09(8) . . ? 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 102.93(7) . . ? N1 C3 H3A 111.2 . . ? C2 C3 H3A 111.2 . . ? N1 C3 H3B 111.2 . . ? C2 C3 H3B 111.2 . . ? H3A C3 H3B 109.1 . . ? N1 C4 C12 109.76(8) . . ? N1 C4 C1 104.22(7) . . ? C12 C4 C1 114.17(8) . . ? N1 C4 H4 109.5 . . ? C12 C4 H4 109.5 . . ? C1 C4 H4 109.5 . . ? C6 C5 C1 109.48(7) . . ? C6 C5 H5A 109.8 . . ? C1 C5 H5A 109.8 . . ? C6 C5 H5B 109.8 . . ? C1 C5 H5B 109.8 . . ? H5A C5 H5B 108.2 . . ? C11 C6 C7 120.09(9) . . ? C11 C6 C5 115.86(8) . . ? C7 C6 C5 123.89(8) . . ? C8 C7 C6 118.60(9) . . ? C8 C7 C13 119.75(9) . . ? C6 C7 C13 121.64(8) . . ? C9 C8 C7 121.23(10) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C10 C9 C8 119.81(9) . . ? C10 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C9 C10 C11 119.90(10) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C6 120.34(9) . . ? C10 C11 C12 121.93(9) . . ? C6 C11 C12 117.72(9) . . ? C11 C12 C4 113.58(8) . . ? C11 C12 H12A 108.8 . . ? C4 C12 H12A 108.8 . . ? C11 C12 H12B 108.8 . . ? C4 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? C7 C13 H13A 109.5 . . ? C7 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C7 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C1 118.29(8) . . ? C15 C14 H14A 107.7 . . ? C1 C14 H14A 107.7 . . ? C15 C14 H14B 107.7 . . ? C1 C14 H14B 107.7 . . ? H14A C14 H14B 107.1 . . ? C16 C15 C20 118.35(9) . . ? C16 C15 C14 120.13(8) . . ? C20 C15 C14 121.45(9) . . ? C17 C16 C15 121.92(10) . . ? C17 C16 H16 119.0 . . ? C15 C16 H16 119.0 . . ? C16 C17 C18 119.03(11) . . ? C16 C17 H17 120.5 . . ? C18 C17 H17 120.5 . . ? C19 C18 C17 119.86(10) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C18 C19 C20 121.73(11) . . ? C18 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C19 C20 C15 119.08(10) . . ? C19 C20 C21 118.68(10) . . ? C15 C20 C21 122.21(10) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C27 C22 C23 120.41(9) . . ? C27 C22 S1 119.98(8) . . ? C23 C22 S1 119.61(7) . . ? C24 C23 C22 119.31(9) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? C23 C24 C25 121.44(10) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.3 . . ? C26 C25 C24 118.12(9) . . ? C26 C25 C28 121.29(10) . . ? C24 C25 C28 120.57(10) . . ? C27 C26 C25 121.43(9) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C26 C27 C22 119.30(10) . . ? C26 C27 H27 120.4 . . ? C22 C27 H27 120.4 . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 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 C3 -162.85(8) . . . . ? O1 S1 N1 C3 -33.28(9) . . . . ? C22 S1 N1 C3 82.42(8) . . . . ? O2 S1 N1 C4 53.18(8) . . . . ? O1 S1 N1 C4 -177.25(7) . . . . ? C22 S1 N1 C4 -61.55(8) . . . . ? C5 C1 C2 C3 -81.56(9) . . . . ? C14 C1 C2 C3 158.90(8) . . . . ? C4 C1 C2 C3 35.05(10) . . . . ? C4 N1 C3 C2 19.54(10) . . . . ? S1 N1 C3 C2 -126.63(7) . . . . ? C1 C2 C3 N1 -33.50(10) . . . . ? C3 N1 C4 C12 124.73(9) . . . . ? S1 N1 C4 C12 -88.42(9) . . . . ? C3 N1 C4 C1 2.06(10) . . . . ? S1 N1 C4 C1 148.91(7) . . . . ? C2 C1 C4 N1 -22.55(9) . . . . ? C5 C1 C4 N1 95.24(8) . . . . ? C14 C1 C4 N1 -143.53(7) . . . . ? C2 C1 C4 C12 -142.28(8) . . . . ? C5 C1 C4 C12 -24.49(11) . . . . ? C14 C1 C4 C12 96.74(10) . . . . ? C2 C1 C5 C6 175.09(7) . . . . ? C14 C1 C5 C6 -63.51(9) . . . . ? C4 C1 C5 C6 62.13(9) . . . . ? C1 C5 C6 C11 -47.46(11) . . . . ? C1 C5 C6 C7 127.81(9) . . . . ? C11 C6 C7 C8 1.06(14) . . . . ? C5 C6 C7 C8 -174.03(9) . . . . ? C11 C6 C7 C13 -178.78(9) . . . . ? C5 C6 C7 C13 6.13(14) . . . . ? C6 C7 C8 C9 0.48(15) . . . . ? C13 C7 C8 C9 -179.68(10) . . . . ? C7 C8 C9 C10 -1.47(16) . . . . ? C8 C9 C10 C11 0.90(16) . . . . ? C9 C10 C11 C6 0.63(15) . . . . ? C9 C10 C11 C12 -178.55(9) . . . . ? C7 C6 C11 C10 -1.62(14) . . . . ? C5 C6 C11 C10 173.85(9) . . . . ? C7 C6 C11 C12 177.60(9) . . . . ? C5 C6 C11 C12 -6.93(13) . . . . ? C10 C11 C12 C4 -135.44(10) . . . . ? C6 C11 C12 C4 45.35(13) . . . . ? N1 C4 C12 C11 -143.12(8) . . . . ? C1 C4 C12 C11 -26.56(12) . . . . ? C2 C1 C14 C15 -70.14(10) . . . . ? C5 C1 C14 C15 168.54(7) . . . . ? C4 C1 C14 C15 46.60(11) . . . . ? C1 C14 C15 C16 84.49(11) . . . . ? C1 C14 C15 C20 -98.50(11) . . . . ? C20 C15 C16 C17 1.69(15) . . . . ? C14 C15 C16 C17 178.79(9) . . . . ? C15 C16 C17 C18 -0.71(16) . . . . ? C16 C17 C18 C19 -0.49(17) . . . . ? C17 C18 C19 C20 0.67(17) . . . . ? C18 C19 C20 C15 0.34(16) . . . . ? C18 C19 C20 C21 -177.98(11) . . . . ? C16 C15 C20 C19 -1.49(14) . . . . ? C14 C15 C20 C19 -178.55(9) . . . . ? C16 C15 C20 C21 176.78(10) . . . . ? C14 C15 C20 C21 -0.28(15) . . . . ? O2 S1 C22 C27 -15.29(9) . . . . ? O1 S1 C22 C27 -145.48(8) . . . . ? N1 S1 C22 C27 99.44(8) . . . . ? O2 S1 C22 C23 165.19(8) . . . . ? O1 S1 C22 C23 35.00(9) . . . . ? N1 S1 C22 C23 -80.08(8) . . . . ? C27 C22 C23 C24 -0.47(15) . . . . ? S1 C22 C23 C24 179.04(8) . . . . ? C22 C23 C24 C25 0.85(15) . . . . ? C23 C24 C25 C26 -0.65(15) . . . . ? C23 C24 C25 C28 -178.99(10) . . . . ? C24 C25 C26 C27 0.06(16) . . . . ? C28 C25 C26 C27 178.39(10) . . . . ? C25 C26 C27 C22 0.31(16) . . . . ? C23 C22 C27 C26 -0.10(15) . . . . ? S1 C22 C27 C26 -179.61(8) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 37.03 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.499 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.058