# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Junliang Zhang' 'Deyun Qian' _publ_contact_author_name 'Junliang Zhang' _publ_contact_author_email jlzhang@chem.ecnu.edu.cn data_z _database_code_depnum_ccdc_archive 'CCDC 838005' #TrackingRef '- 3f.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H19 N O4 S' _chemical_formula_weight 369.42 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 P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.0007(8) _cell_length_b 10.4842(8) _cell_length_c 12.8845(12) _cell_angle_alpha 103.453(8) _cell_angle_beta 95.091(3) _cell_angle_gamma 95.585(3) _cell_volume 909.29(15) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 388 _exptl_absorpt_coefficient_mu 0.203 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9000 _exptl_absorpt_correction_T_max 0.9644 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10474 _diffrn_reflns_av_R_equivalents 0.0207 _diffrn_reflns_av_sigmaI/netI 0.0255 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3187 _reflns_number_gt 2919 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0601P)^2^+0.9420P] 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_number_reflns 3187 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.1329 _refine_ls_wR_factor_gt 0.1301 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _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 0.26375(8) 0.33374(5) 0.45849(4) 0.02641(18) Uani 1 1 d . . . O1 O 0.3761(3) 0.3455(2) -0.01059(14) 0.0463(5) Uani 1 1 d . . . O2 O 0.3652(2) 0.19896(15) 0.24213(12) 0.0286(4) Uani 1 1 d . . . O3 O 0.1964(3) 0.43820(16) 0.53346(13) 0.0353(4) Uani 1 1 d . . . O4 O 0.4410(2) 0.28683(17) 0.48563(13) 0.0347(4) Uani 1 1 d . . . N1 N 0.2832(3) 0.39046(18) 0.34901(15) 0.0262(4) Uani 1 1 d . . . C1 C 0.0516(4) 0.1508(2) -0.06795(19) 0.0332(5) Uani 1 1 d . . . H1A H 0.1495 0.1408 -0.1148 0.040 Uiso 1 1 calc R . . C2 C -0.1245(4) 0.0738(3) -0.0983(2) 0.0405(6) Uani 1 1 d . . . H2A H -0.1469 0.0101 -0.1652 0.049 Uiso 1 1 calc R . . C3 C -0.2678(4) 0.0892(3) -0.0317(2) 0.0443(7) Uani 1 1 d . . . H3A H -0.3901 0.0375 -0.0537 0.053 Uiso 1 1 calc R . . C4 C -0.2354(4) 0.1795(3) 0.0673(2) 0.0430(6) Uani 1 1 d . . . H4A H -0.3344 0.1891 0.1134 0.052 Uiso 1 1 calc R . . C5 C -0.0576(4) 0.2557(2) 0.0985(2) 0.0343(6) Uani 1 1 d . . . H5A H -0.0342 0.3170 0.1667 0.041 Uiso 1 1 calc R . . C6 C 0.0872(3) 0.2430(2) 0.03052(18) 0.0276(5) Uani 1 1 d . . . C7 C 0.2764(4) 0.3276(2) 0.05809(18) 0.0289(5) Uani 1 1 d . . . C8 C 0.3357(3) 0.3936(2) 0.17439(18) 0.0277(5) Uani 1 1 d . . . C9 C 0.3317(3) 0.3125(2) 0.25411(17) 0.0244(5) Uani 1 1 d . . . C10 C 0.2224(4) 0.5184(2) 0.33760(19) 0.0307(5) Uani 1 1 d . . . H10A H 0.2904 0.5925 0.3954 0.037 Uiso 1 1 calc R . . H10B H 0.0813 0.5184 0.3392 0.037 Uiso 1 1 calc R . . C11 C 0.2800(4) 0.5283(2) 0.22851(19) 0.0327(6) Uani 1 1 d . . . C12 C 0.4848(4) 0.5146(2) 0.2106(2) 0.0372(6) Uani 1 1 d . . . H12A H 0.5783 0.5197 0.2742 0.045 Uiso 1 1 calc R . . H12B H 0.5375 0.5533 0.1544 0.045 Uiso 1 1 calc R . . C13 C 0.1637(5) 0.6070(3) 0.1682(2) 0.0490(7) Uani 1 1 d . . . H13A H 0.1436 0.6900 0.2173 0.074 Uiso 1 1 calc R . . H13B H 0.0383 0.5559 0.1380 0.074 Uiso 1 1 calc R . . H13C H 0.2334 0.6265 0.1099 0.074 Uiso 1 1 calc R . . C14 C 0.0831(3) 0.1986(2) 0.41652(17) 0.0256(5) Uani 1 1 d . . . C15 C 0.1334(4) 0.0713(2) 0.39700(19) 0.0303(5) Uani 1 1 d . . . H15A H 0.2647 0.0565 0.4076 0.036 Uiso 1 1 calc R . . C16 C -0.0116(4) -0.0340(2) 0.3617(2) 0.0350(6) Uani 1 1 d . . . H16A H 0.0214 -0.1216 0.3492 0.042 Uiso 1 1 calc R . . C17 C -0.2038(4) -0.0143(3) 0.34444(19) 0.0350(6) Uani 1 1 d . . . C18 C -0.2494(4) 0.1151(3) 0.3653(2) 0.0367(6) Uani 1 1 d . . . H18A H -0.3804 0.1301 0.3542 0.044 Uiso 1 1 calc R . . C19 C -0.1085(4) 0.2218(2) 0.4017(2) 0.0326(5) Uani 1 1 d . . . H19A H -0.1418 0.3094 0.4163 0.039 Uiso 1 1 calc R . . C20 C -0.3612(5) -0.1283(3) 0.3057(2) 0.0531(8) Uani 1 1 d . . . H20A H -0.3044 -0.2116 0.2956 0.080 Uiso 1 1 calc R . . H20B H -0.4284 -0.1224 0.2373 0.080 Uiso 1 1 calc R . . H20C H -0.4532 -0.1253 0.3591 0.080 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 0.0333(3) 0.0277(3) 0.0167(3) 0.0047(2) 0.0012(2) -0.0008(2) O1 0.0580(12) 0.0524(12) 0.0255(10) 0.0081(8) 0.0111(9) -0.0110(9) O2 0.0354(9) 0.0252(8) 0.0244(8) 0.0045(6) 0.0018(7) 0.0048(7) O3 0.0497(11) 0.0320(9) 0.0203(8) 0.0001(7) 0.0056(7) -0.0005(8) O4 0.0345(9) 0.0417(10) 0.0256(9) 0.0089(7) -0.0046(7) -0.0006(7) N1 0.0349(10) 0.0232(9) 0.0200(10) 0.0048(7) 0.0040(8) 0.0017(8) C1 0.0493(15) 0.0283(12) 0.0218(12) 0.0068(10) 0.0036(10) 0.0025(10) C2 0.0606(17) 0.0320(13) 0.0241(13) 0.0065(10) -0.0050(12) -0.0072(12) C3 0.0444(15) 0.0471(16) 0.0360(15) 0.0106(12) -0.0077(12) -0.0110(12) C4 0.0354(14) 0.0518(16) 0.0390(15) 0.0080(13) 0.0033(11) 0.0010(12) C5 0.0367(13) 0.0364(13) 0.0261(13) 0.0015(10) -0.0002(10) 0.0043(10) C6 0.0377(13) 0.0257(11) 0.0203(11) 0.0081(9) 0.0006(9) 0.0047(9) C7 0.0404(13) 0.0268(11) 0.0206(12) 0.0076(9) 0.0044(10) 0.0038(10) C8 0.0318(12) 0.0258(11) 0.0234(12) 0.0051(9) 0.0015(9) -0.0022(9) C9 0.0248(11) 0.0265(11) 0.0195(11) 0.0041(9) 0.0005(8) -0.0031(9) C10 0.0427(14) 0.0223(11) 0.0244(12) 0.0022(9) 0.0017(10) 0.0021(10) C11 0.0488(15) 0.0221(11) 0.0252(12) 0.0054(9) 0.0005(11) -0.0003(10) C12 0.0483(15) 0.0308(13) 0.0292(13) 0.0077(10) 0.0045(11) -0.0124(11) C13 0.080(2) 0.0322(13) 0.0372(15) 0.0130(12) 0.0004(14) 0.0128(14) C14 0.0325(12) 0.0272(11) 0.0171(11) 0.0063(9) 0.0043(9) -0.0006(9) C15 0.0362(13) 0.0315(12) 0.0247(12) 0.0085(10) 0.0069(10) 0.0050(10) C16 0.0530(16) 0.0258(12) 0.0275(13) 0.0067(10) 0.0121(11) 0.0031(11) C17 0.0463(15) 0.0378(13) 0.0197(12) 0.0086(10) 0.0070(10) -0.0075(11) C18 0.0319(13) 0.0444(14) 0.0335(14) 0.0119(11) 0.0031(10) -0.0012(11) C19 0.0361(13) 0.0306(12) 0.0317(13) 0.0084(10) 0.0046(10) 0.0042(10) C20 0.0612(19) 0.0493(17) 0.0416(17) 0.0085(13) 0.0067(14) -0.0227(14) _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 O4 1.4231(18) . ? S1 O3 1.4295(17) . ? S1 N1 1.6645(19) . ? S1 C14 1.753(2) . ? O1 C7 1.211(3) . ? O2 C9 1.213(3) . ? N1 C9 1.393(3) . ? N1 C10 1.481(3) . ? C1 C2 1.378(4) . ? C1 C6 1.390(3) . ? C1 H1A 0.9500 . ? C2 C3 1.374(4) . ? C2 H2A 0.9500 . ? C3 C4 1.386(4) . ? C3 H3A 0.9500 . ? C4 C5 1.384(4) . ? C4 H4A 0.9500 . ? C5 C6 1.394(3) . ? C5 H5A 0.9500 . ? C6 C7 1.486(3) . ? C7 C8 1.499(3) . ? C8 C9 1.478(3) . ? C8 C12 1.516(3) . ? C8 C11 1.527(3) . ? C10 C11 1.520(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.487(4) . ? C11 C13 1.505(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.385(3) . ? C14 C19 1.391(3) . ? C15 C16 1.386(4) . ? C15 H15A 0.9500 . ? C16 C17 1.388(4) . ? C16 H16A 0.9500 . ? C17 C18 1.394(4) . ? C17 C20 1.503(4) . ? C18 C19 1.380(4) . ? C18 H18A 0.9500 . ? C19 H19A 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 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 O4 S1 O3 119.79(11) . . ? O4 S1 N1 108.24(10) . . ? O3 S1 N1 104.79(10) . . ? O4 S1 C14 108.66(11) . . ? O3 S1 C14 110.23(11) . . ? N1 S1 C14 103.91(10) . . ? C9 N1 C10 113.65(18) . . ? C9 N1 S1 122.14(15) . . ? C10 N1 S1 123.57(15) . . ? C2 C1 C6 120.6(2) . . ? C2 C1 H1A 119.7 . . ? C6 C1 H1A 119.7 . . ? C3 C2 C1 120.0(2) . . ? C3 C2 H2A 120.0 . . ? C1 C2 H2A 120.0 . . ? C2 C3 C4 120.6(3) . . ? C2 C3 H3A 119.7 . . ? C4 C3 H3A 119.7 . . ? C5 C4 C3 119.5(3) . . ? C5 C4 H4A 120.3 . . ? C3 C4 H4A 120.3 . . ? C4 C5 C6 120.4(2) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C1 C6 C5 119.0(2) . . ? C1 C6 C7 118.7(2) . . ? C5 C6 C7 122.3(2) . . ? O1 C7 C6 121.5(2) . . ? O1 C7 C8 121.3(2) . . ? C6 C7 C8 117.13(19) . . ? C9 C8 C7 118.92(19) . . ? C9 C8 C12 112.13(19) . . ? C7 C8 C12 122.4(2) . . ? C9 C8 C11 107.12(19) . . ? C7 C8 C11 123.1(2) . . ? C12 C8 C11 58.52(16) . . ? O2 C9 N1 124.7(2) . . ? O2 C9 C8 127.6(2) . . ? N1 C9 C8 107.66(19) . . ? N1 C10 C11 103.36(18) . . ? N1 C10 H10A 111.1 . . ? C11 C10 H10A 111.1 . . ? N1 C10 H10B 111.1 . . ? C11 C10 H10B 111.1 . . ? H10A C10 H10B 109.1 . . ? C12 C11 C13 120.4(2) . . ? C12 C11 C10 117.0(2) . . ? C13 C11 C10 117.1(2) . . ? C12 C11 C8 60.37(15) . . ? C13 C11 C8 122.3(2) . . ? C10 C11 C8 106.81(18) . . ? C11 C12 C8 61.11(16) . . ? C11 C12 H12A 117.7 . . ? C8 C12 H12A 117.7 . . ? C11 C12 H12B 117.7 . . ? C8 C12 H12B 117.7 . . ? H12A C12 H12B 114.8 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C19 121.3(2) . . ? C15 C14 S1 119.72(18) . . ? C19 C14 S1 118.99(18) . . ? C14 C15 C16 118.7(2) . . ? C14 C15 H15A 120.7 . . ? C16 C15 H15A 120.7 . . ? C15 C16 C17 121.5(2) . . ? C15 C16 H16A 119.2 . . ? C17 C16 H16A 119.2 . . ? C16 C17 C18 118.3(2) . . ? C16 C17 C20 121.6(3) . . ? C18 C17 C20 120.1(3) . . ? C19 C18 C17 121.5(2) . . ? C19 C18 H18A 119.2 . . ? C17 C18 H18A 119.2 . . ? C18 C19 C14 118.7(2) . . ? C18 C19 H19A 120.6 . . ? C14 C19 H19A 120.6 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 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 O4 S1 N1 C9 56.0(2) . . . . ? O3 S1 N1 C9 -175.11(17) . . . . ? C14 S1 N1 C9 -59.4(2) . . . . ? O4 S1 N1 C10 -133.73(18) . . . . ? O3 S1 N1 C10 -4.8(2) . . . . ? C14 S1 N1 C10 110.89(19) . . . . ? C6 C1 C2 C3 1.0(4) . . . . ? C1 C2 C3 C4 -1.6(4) . . . . ? C2 C3 C4 C5 0.7(4) . . . . ? C3 C4 C5 C6 0.8(4) . . . . ? C2 C1 C6 C5 0.4(3) . . . . ? C2 C1 C6 C7 -177.6(2) . . . . ? C4 C5 C6 C1 -1.3(4) . . . . ? C4 C5 C6 C7 176.7(2) . . . . ? C1 C6 C7 O1 20.7(3) . . . . ? C5 C6 C7 O1 -157.2(2) . . . . ? C1 C6 C7 C8 -161.2(2) . . . . ? C5 C6 C7 C8 20.8(3) . . . . ? O1 C7 C8 C9 -130.3(2) . . . . ? C6 C7 C8 C9 51.7(3) . . . . ? O1 C7 C8 C12 19.0(4) . . . . ? C6 C7 C8 C12 -159.0(2) . . . . ? O1 C7 C8 C11 90.1(3) . . . . ? C6 C7 C8 C11 -88.0(3) . . . . ? C10 N1 C9 O2 -171.7(2) . . . . ? S1 N1 C9 O2 -0.5(3) . . . . ? C10 N1 C9 C8 8.8(3) . . . . ? S1 N1 C9 C8 179.96(15) . . . . ? C7 C8 C9 O2 33.7(3) . . . . ? C12 C8 C9 O2 -118.5(3) . . . . ? C11 C8 C9 O2 179.2(2) . . . . ? C7 C8 C9 N1 -146.8(2) . . . . ? C12 C8 C9 N1 61.0(2) . . . . ? C11 C8 C9 N1 -1.4(2) . . . . ? C9 N1 C10 C11 -12.3(3) . . . . ? S1 N1 C10 C11 176.72(16) . . . . ? N1 C10 C11 C12 -54.3(3) . . . . ? N1 C10 C11 C13 151.9(2) . . . . ? N1 C10 C11 C8 10.5(2) . . . . ? C9 C8 C11 C12 105.9(2) . . . . ? C7 C8 C11 C12 -110.5(2) . . . . ? C9 C8 C11 C13 -144.9(3) . . . . ? C7 C8 C11 C13 -1.3(4) . . . . ? C12 C8 C11 C13 109.2(3) . . . . ? C9 C8 C11 C10 -6.0(3) . . . . ? C7 C8 C11 C10 137.6(2) . . . . ? C12 C8 C11 C10 -111.9(2) . . . . ? C13 C11 C12 C8 -112.3(3) . . . . ? C10 C11 C12 C8 94.8(2) . . . . ? C9 C8 C12 C11 -97.1(2) . . . . ? C7 C8 C12 C11 111.8(2) . . . . ? O4 S1 C14 C15 -10.9(2) . . . . ? O3 S1 C14 C15 -144.04(18) . . . . ? N1 S1 C14 C15 104.14(19) . . . . ? O4 S1 C14 C19 170.15(18) . . . . ? O3 S1 C14 C19 37.1(2) . . . . ? N1 S1 C14 C19 -74.8(2) . . . . ? C19 C14 C15 C16 0.2(3) . . . . ? S1 C14 C15 C16 -178.69(17) . . . . ? C14 C15 C16 C17 0.9(4) . . . . ? C15 C16 C17 C18 -1.2(4) . . . . ? C15 C16 C17 C20 179.7(2) . . . . ? C16 C17 C18 C19 0.3(4) . . . . ? C20 C17 C18 C19 179.5(2) . . . . ? C17 C18 C19 C14 0.7(4) . . . . ? C15 C14 C19 C18 -1.0(3) . . . . ? S1 C14 C19 C18 177.92(18) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.395 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.060