data_global _audit_creation_method 'APEX2 v2014.1-1' _publ_requested_journal ? _publ_contact_author_name ? _publ_contact_author_address ; ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ; ; _publ_section_abstract ; ; _publ_section_references ; ; _publ_section_comment ; ; data_I _chemical_name_systematic ? _chemical_name_common SKL-20150804 _chemical_formula_moiety ? _chemical_formula_sum 'C29 H20 N O3 S' _chemical_formula_iupac ? _chemical_formula_weight 462.52 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8908(2) _cell_length_b 10.8195(3) _cell_length_c 12.6228(3) _cell_angle_alpha 82.7016(13) _cell_angle_beta 87.4478(12) _cell_angle_gamma 81.7877(13) _cell_volume 1325.65(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9890 _cell_measurement_theta_min 2.3577 _cell_measurement_theta_max 26.0050 _cell_measurement_temperature 296.(2) _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.159 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 482 _exptl_absorpt_coefficient_mu 0.150 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2012/1 (Bruker AXS Inc.)' _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 0.97 _exptl_special_details ; ; _diffrn_ambient_temperature 296.(2) _diffrn_source ? _diffrn_source_type ? _diffrn_radiation_type ? _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 34059 _diffrn_reflns_av_R_equivalents 0.0343 _diffrn_reflns_av_unetI/netI 0.0189 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measured_fraction_theta_full 0.979 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _refine_special_details ; ; _reflns_number_total 4563 _reflns_number_gt 3356 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.1182 _refine_ls_R_factor_gt 0.0970 _refine_ls_wR_factor_gt 0.2758 _refine_ls_wR_factor_ref 0.3058 _refine_ls_goodness_of_fit_ref 0.968 _refine_ls_restrained_S_all 0.967 _refine_ls_number_reflns 4563 _refine_ls_number_parameters 293 _refine_ls_number_restraints 11 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+1.0271P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.799 _refine_diff_density_min -0.459 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' _computing_data_collection 'Bruker Instrument Service v2013.12.0.0' _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.7220(5) 1.1871(3) 0.5929(3) 0.1020(16) Uani d . . G 1 . . H H1 0.7178 1.2603 0.6252 0.122 Uiso calc U . R 1 . . C C2 0.6336(5) 1.1003(4) 0.6271(3) 0.140(3) Uani d . . G 1 . . H H2 0.5702 1.1154 0.6823 0.168 Uiso calc U . R 1 . . C C3 0.6399(6) 0.9909(4) 0.5789(5) 0.145(3) Uani d . . G 1 . . C C4 0.7347(7) 0.9684(5) 0.4966(6) 0.081(9) Uiso d . P DG 0.5 . . C C5 0.8231(7) 1.0552(6) 0.4624(6) 0.136(16) Uiso d . P G 0.5 . . C C6 0.8168(5) 1.1646(4) 0.5105(4) 0.117(2) Uani d . . G 1 . . H H3 0.543(7) 0.960(6) 0.589(5) 0.141 Uiso d U . . 1 . . C C4* 0.7356(11) 0.9621(9) 0.4962(11) 0.110(13) Uiso d . P D 0.5 . . C C5* 0.8220(9) 1.0529(8) 0.4660(9) 0.088(8) Uiso d . P D 0.5 . . C C7 0.7807(7) 0.8573(5) 0.4321(5) 0.0558(15) Uiso d . P D 0.5 . . C C8 0.7352(8) 0.7457(7) 0.4643(6) 0.0607(17) Uiso d . P . 0.5 . . C C7* 0.6988(9) 0.8421(5) 0.4696(7) 0.075(2) Uiso d . P D 0.5 . . C C8* 0.7944(9) 0.7726(8) 0.4324(7) 0.070(2) Uiso d . P . 0.5 . . C C9 0.7684(5) 0.6352(4) 0.4061(3) 0.0787(12) Uani d . . . 1 . . H H9A 0.831 0.5751 0.4503 0.094 Uiso calc U . R 1 . . H H9B 0.6846 0.5984 0.4055 0.094 Uiso calc U . R 1 . . C C10 1.0114(4) 0.4493(4) 0.2397(3) 0.0684(10) Uani d . . . 1 . . C C11 0.9851(5) 0.4295(5) 0.1376(4) 0.0891(14) Uani d . . . 1 . . H H11 0.9565 0.4974 0.0871 0.107 Uiso calc U . R 1 . . C C12 1.0012(6) 0.3084(6) 0.1104(4) 0.0970(15) Uani d . . . 1 . . H H12 0.9809 0.2967 0.0414 0.116 Uiso calc U . R 1 . . C C13 1.0450(5) 0.2073(5) 0.1792(4) 0.0865(13) Uani d . . . 1 . . C C14 1.0691(6) 0.2282(5) 0.2831(5) 0.1079(18) Uani d . . . 1 . . H H14 1.0975 0.16 0.3334 0.129 Uiso calc U . R 1 . . C C15 1.0517(6) 0.3478(4) 0.3125(4) 0.0930(15) Uani d . . . 1 . . H H15 1.0674 0.3595 0.3824 0.112 Uiso calc U . R 1 . . C C16 1.0684(7) 0.0759(6) 0.1493(7) 0.129(2) Uani d . . . 1 . . H H16A 1.0219 0.0735 0.0846 0.194 Uiso calc U . R 1 . . H H16B 1.0337 0.0197 0.2057 0.194 Uiso calc U . R 1 . . H H16C 1.1645 0.0506 0.1385 0.194 Uiso calc U . R 1 . . C C17 0.7476(4) 0.6937(3) 0.2074(3) 0.0586(8) Uani d . . . 1 . . H H17 0.7897 0.746 0.1561 0.07 Uiso calc U . R 1 . . C C18 0.6200(4) 0.6781(3) 0.1889(3) 0.0547(8) Uani d . . . 1 . . C C19 0.5227(4) 0.4823(4) 0.2435(3) 0.0743(11) Uani d . . D 1 . . C C20 0.3706(6) 0.4676(16) 0.2615(15) 0.149(5) Uiso d . P D 0.5 . . C C21 0.6522(9) 0.4089(12) 0.1977(12) 0.121(4) Uiso d . P D 0.5 . . C C22 0.6187(13) 0.3857(11) 0.3155(10) 0.137(5) Uiso d . P D 0.5 . . C C20* 0.3984(8) 0.4958(10) 0.1714(8) 0.097(3) Uiso d . P D 0.5 . . C C21* 0.5965(13) 0.4448(12) 0.1399(7) 0.113(3) Uiso d . P D 0.5 . . C C22* 0.4523(13) 0.4372(13) 0.3498(6) 0.124(4) Uiso d . P D 0.5 . . C C23 0.5475(4) 0.7476(3) 0.0951(3) 0.0558(8) Uani d . . . 1 . . C C24 0.6161(4) 0.7803(4) -0.0011(3) 0.0678(10) Uani d . . . 1 . . H H24 0.7099 0.7559 -0.007 0.081 Uiso calc U . R 1 . . C C25 0.5480(5) 0.8483(4) -0.0880(4) 0.0789(12) Uani d . . . 1 . . H H25 0.5979 0.8708 -0.1499 0.095 Uiso calc U . R 1 . . C C26 0.4103(5) 0.8832(3) -0.0854(4) 0.0758(12) Uani d . . . 1 . . C C27 0.3406(5) 0.8501(4) 0.0089(4) 0.0873(14) Uani d . . . 1 . . H H27 0.2463 0.8724 0.0128 0.105 Uiso calc U . R 1 . . C C28 0.4072(4) 0.7843(4) 0.0983(3) 0.0729(11) Uani d . . . 1 . . H H28 0.3571 0.7647 0.1608 0.088 Uiso calc U . R 1 . . C C29 0.3342(7) 0.9522(5) -0.1806(5) 0.112(2) Uani d . . . 1 . . H H29A 0.3963 0.9598 -0.241 0.168 Uiso calc U . R 1 . . H H29B 0.2949 1.0345 -0.165 0.168 Uiso calc U . R 1 . . H H29C 0.263 0.9063 -0.1966 0.168 Uiso calc U . R 1 . . N N1 0.8261(3) 0.6389(3) 0.2973(2) 0.0678(8) Uani d . . . 1 . . O O1 1.0318(3) 0.6823(3) 0.1885(3) 0.1009(11) Uani d . . . 1 . . O O2 1.0540(3) 0.5944(3) 0.3770(3) 0.0988(11) Uani d . . . 1 . . O O3 0.5445(3) 0.6088(2) 0.26242(19) 0.0636(7) Uani d . . . 1 . . S S1 0.99090(10) 0.60061(10) 0.27706(9) 0.0777(4) Uani d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.110(4) 0.098(4) 0.101(4) -0.002(3) -0.007(3) -0.040(3) C2 0.181(7) 0.157(6) 0.105(4) -0.070(5) 0.027(4) -0.063(4) C3 0.224(9) 0.126(5) 0.103(4) -0.084(6) -0.002(5) -0.019(4) C6 0.111(4) 0.115(4) 0.138(5) -0.018(3) 0.005(4) -0.065(4) C9 0.100(3) 0.075(3) 0.060(2) -0.001(2) -0.022(2) -0.0111(18) C10 0.055(2) 0.080(2) 0.067(2) -0.0062(17) -0.0114(17) 0.0033(19) C11 0.095(3) 0.098(3) 0.063(2) 0.012(3) 0.001(2) 0.005(2) C12 0.100(4) 0.119(4) 0.068(3) 0.005(3) 0.006(2) -0.022(3) C13 0.069(3) 0.085(3) 0.104(3) -0.004(2) 0.007(2) -0.017(3) C14 0.133(5) 0.082(3) 0.105(4) -0.013(3) -0.043(3) 0.015(3) C15 0.118(4) 0.079(3) 0.082(3) -0.012(3) -0.043(3) 0.006(2) C16 0.105(4) 0.115(5) 0.175(7) -0.013(3) 0.017(4) -0.052(4) C17 0.063(2) 0.0531(18) 0.0589(19) -0.0063(15) -0.0125(16) -0.0020(15) C18 0.066(2) 0.0480(17) 0.0512(17) -0.0024(14) -0.0030(15) -0.0148(13) C19 0.086(3) 0.065(2) 0.078(3) -0.0300(19) 0.005(2) -0.0100(18) C23 0.063(2) 0.0479(16) 0.0579(19) -0.0030(14) -0.0098(15) -0.0145(14) C24 0.065(2) 0.071(2) 0.067(2) -0.0172(17) -0.0083(18) 0.0032(17) C25 0.095(3) 0.069(2) 0.074(2) -0.025(2) -0.020(2) 0.0082(19) C26 0.100(3) 0.0474(19) 0.082(3) -0.0030(19) -0.037(2) -0.0090(18) C27 0.077(3) 0.082(3) 0.100(3) 0.024(2) -0.030(3) -0.035(3) C28 0.067(2) 0.082(3) 0.067(2) 0.0090(19) -0.0073(18) -0.0223(19) C29 0.144(5) 0.075(3) 0.116(4) 0.001(3) -0.065(4) 0.001(3) N1 0.069(2) 0.0687(19) 0.0638(18) -0.0059(15) -0.0177(15) -0.0005(14) O1 0.077(2) 0.090(2) 0.130(3) -0.0234(16) -0.0127(19) 0.025(2) O2 0.090(2) 0.101(2) 0.109(2) -0.0128(18) -0.0496(19) -0.0129(19) O3 0.0771(16) 0.0618(14) 0.0545(13) -0.0167(12) 0.0025(11) -0.0109(11) S1 0.0662(7) 0.0752(7) 0.0909(8) -0.0131(5) -0.0251(5) 0.0050(5) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.39 ? C1 C6 . 1.39 ? C2 C3 . 1.39 ? C3 C4 . 1.39 ? C3 C4* . 1.412(6) ? C4 C5* . 1.355(6) ? C4 C5 . 1.39 ? C4 C7 . 1.540(2) ? C4 C7* . 1.541(2) ? C5 C6 . 1.39 ? C5 C4* . 1.433(6) ? C6 C5* . 1.389(10) ? C4* C5* . 1.399(2) ? C4* C7* . 1.479(2) ? C4* C7 . 1.481(2) ? C7 C8* . 0.907(9) ? C7 C7* . 0.944(9) ? C7 C8 . 1.357(11) ? C8 C8* . 0.767(9) ? C8 C7* . 1.064(9) ? C8 C9 . 1.471(8) ? C7* C8* . 1.236(12) ? C8* C9 . 1.621(10) ? C9 N1 . 1.461(5) ? C10 C15 . 1.364(6) ? C10 C11 . 1.375(6) ? C10 S1 . 1.743(4) ? C11 C12 . 1.382(7) ? C12 C13 . 1.340(7) ? C13 C14 . 1.395(8) ? C13 C16 . 1.500(7) ? C14 C15 . 1.377(7) ? C17 C18 . 1.331(5) ? C17 N1 . 1.421(4) ? C18 O3 . 1.379(4) ? C18 C23 . 1.476(5) ? C19 O3 . 1.466(4) ? C19 C21 . 1.538(2) ? C19 C20 . 1.539(2) ? C19 C22* . 1.540(2) ? C19 C22 . 1.540(2) ? C19 C21* . 1.541(2) ? C19 C20* . 1.541(2) ? C20 C20* . 1.170(18) ? C20 C22* . 1.384(19) ? C21 C21* . 0.944(16) ? C21 C22 . 1.507(19) ? C22 C22* . 1.716(18) ? C20* C21* . 1.995(14) ? C23 C28 . 1.388(5) ? C23 C24 . 1.395(5) ? C24 C25 . 1.384(6) ? C25 C26 . 1.361(6) ? C26 C27 . 1.381(7) ? C26 C29 . 1.504(6) ? C27 C28 . 1.394(6) ? N1 S1 . 1.640(3) ? O1 S1 . 1.416(3) ? O2 S1 . 1.422(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C6 . . 120.0 ? C3 C2 C1 . . 120.0 ? C2 C3 C4 . . 120.0 ? C2 C3 C4* . . 122.46(15) ? C4 C3 C4* . . 2.6(5) ? C5* C4 C3 . . 119.0(5) ? C5* C4 C5 . . 1.6(7) ? C3 C4 C5 . . 120.0 ? C5* C4 C7 . . 105.5(6) ? C3 C4 C7 . . 135.1(4) ? C5 C4 C7 . . 104.6(4) ? C5* C4 C7* . . 140.8(6) ? C3 C4 C7* . . 100.1(4) ? C5 C4 C7* . . 139.9(4) ? C7 C4 C7* . . 35.7(4) ? C6 C5 C4 . . 120.0 ? C6 C5 C4* . . 121.93(19) ? C4 C5 C4* . . 2.1(4) ? C5* C6 C5 . . 2.1(6) ? C5* C6 C1 . . 118.3(3) ? C5 C6 C1 . . 120.0 ? C5* C4* C3 . . 114.6(5) ? C5* C4* C5 . . 1.6(7) ? C3 C4* C5 . . 115.58(15) ? C5* C4* C7* . . 143.1(7) ? C3 C4* C7* . . 102.1(5) ? C5 C4* C7* . . 142.1(6) ? C5* C4* C7 . . 106.4(6) ? C3 C4* C7 . . 138.8(5) ? C5 C4* C7 . . 105.5(4) ? C7* C4* C7 . . 37.2(4) ? C4 C5* C6 . . 122.6(8) ? C4 C5* C4* . . 2.2(4) ? C6 C5* C4* . . 124.6(7) ? C8* C7 C7* . . 83.8(9) ? C8* C7 C8 . . 32.5(7) ? C7* C7 C8 . . 51.3(6) ? C8* C7 C4* . . 145.3(10) ? C7* C7 C4* . . 71.2(2) ? C8 C7 C4* . . 117.4(6) ? C8* C7 C4 . . 146.6(9) ? C7* C7 C4 . . 72.2(2) ? C8 C7 C4 . . 118.7(6) ? C4* C7 C4 . . 1.3(7) ? C8* C8 C7* . . 83.2(11) ? C8* C8 C7 . . 39.5(8) ? C7* C8 C7 . . 43.8(6) ? C8* C8 C9 . . 86.8(10) ? C7* C8 C9 . . 153.4(8) ? C7 C8 C9 . . 123.1(6) ? C7 C7* C8 . . 84.8(9) ? C7 C7* C8* . . 46.8(6) ? C8 C7* C8* . . 38.0(5) ? C7 C7* C4* . . 71.6(3) ? C8 C7* C4* . . 144.8(10) ? C8* C7* C4* . . 114.5(7) ? C7 C7* C4 . . 72.1(2) ? C8 C7* C4 . . 145.8(9) ? C8* C7* C4 . . 115.3(7) ? C4* C7* C4 . . 1.0(9) ? C8 C8* C7 . . 108.0(13) ? C8 C8* C7* . . 58.7(9) ? C7 C8* C7* . . 49.4(6) ? C8 C8* C9 . . 65.0(9) ? C7 C8* C9 . . 158.4(10) ? C7* C8* C9 . . 118.9(7) ? N1 C9 C8 . . 124.5(5) ? N1 C9 C8* . . 99.5(4) ? C8 C9 C8* . . 28.2(3) ? C15 C10 C11 . . 118.8(4) ? C15 C10 S1 . . 120.2(3) ? C11 C10 S1 . . 121.0(3) ? C10 C11 C12 . . 119.8(4) ? C13 C12 C11 . . 122.7(5) ? C12 C13 C14 . . 117.0(5) ? C12 C13 C16 . . 123.2(5) ? C14 C13 C16 . . 119.8(5) ? C15 C14 C13 . . 121.3(4) ? C10 C15 C14 . . 120.3(5) ? C18 C17 N1 . . 126.9(3) ? C17 C18 O3 . . 121.7(3) ? C17 C18 C23 . . 121.0(3) ? O3 C18 C23 . . 116.8(3) ? O3 C19 C21 . . 111.8(6) ? O3 C19 C20 . . 109.9(7) ? C21 C19 C20 . . 137.7(9) ? O3 C19 C22* . . 100.8(6) ? C21 C19 C22* . . 123.2(8) ? C20 C19 C22* . . 53.4(8) ? O3 C19 C22 . . 108.3(6) ? C21 C19 C22 . . 58.6(8) ? C20 C19 C22 . . 113.7(9) ? C22* C19 C22 . . 67.7(8) ? O3 C19 C21* . . 111.4(5) ? C21 C19 C21* . . 35.7(6) ? C20 C19 C21* . . 119.0(9) ? C22* C19 C21* . . 146.6(8) ? C22 C19 C21* . . 93.3(8) ? O3 C19 C20* . . 107.9(5) ? C21 C19 C20* . . 113.3(7) ? C20 C19 C20* . . 44.7(7) ? C22* C19 C20* . . 98.0(7) ? C22 C19 C20* . . 143.0(8) ? C21* C19 C20* . . 80.7(7) ? C20* C20 C22* . . 130.9(4) ? C20* C20 C19 . . 67.8(4) ? C22* C20 C19 . . 63.3(4) ? C21* C21 C22 . . 130.8(7) ? C21* C21 C19 . . 72.3(3) ? C22 C21 C19 . . 60.8(4) ? C21 C22 C19 . . 60.6(4) ? C21 C22 C22* . . 114.2(5) ? C19 C22 C22* . . 56.1(4) ? C20 C20* C19 . . 67.5(4) ? C20 C20* C21* . . 111.2(7) ? C19 C20* C21* . . 49.6(4) ? C21 C21* C19 . . 72.0(3) ? C21 C21* C20* . . 117.7(6) ? C19 C21* C20* . . 49.7(4) ? C20 C22* C19 . . 63.2(4) ? C20 C22* C22 . . 112.1(7) ? C19 C22* C22 . . 56.2(4) ? C28 C23 C24 . . 116.5(3) ? C28 C23 C18 . . 121.5(3) ? C24 C23 C18 . . 121.9(3) ? C25 C24 C23 . . 121.7(4) ? C26 C25 C24 . . 121.9(4) ? C25 C26 C27 . . 117.2(4) ? C25 C26 C29 . . 122.4(5) ? C27 C26 C29 . . 120.4(5) ? C26 C27 C28 . . 122.1(4) ? C23 C28 C27 . . 120.7(4) ? C17 N1 C9 . . 121.7(3) ? C17 N1 S1 . . 117.3(3) ? C9 N1 S1 . . 120.2(3) ? C18 O3 C19 . . 119.5(2) ? O1 S1 O2 . . 119.8(2) ? O1 S1 N1 . . 107.66(18) ? O2 S1 N1 . . 107.2(2) ? O1 S1 C10 . . 107.6(2) ? O2 S1 C10 . . 108.02(19) ? N1 S1 C10 . . 105.80(17) ? # start Validation Reply Form _vrf_PLAT326_I ; PROBLEM: Possible Missing H on sp3? Carbon .............. *C22 Check RESPONSE: Hydrogen atoms of terminal methyl groups were not added since t-butyl group is highly disordered ; # end Validation Reply Form