data_11 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H19 N O3 S2' _chemical_formula_weight 481.56 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 10.4430(11) _cell_length_b 11.2280(11) _cell_length_c 11.7950(11) _cell_angle_alpha 70.186(2) _cell_angle_beta 87.728(2) _cell_angle_gamma 65.484(2) _cell_volume 1175.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 86 _cell_measurement_theta_min 2.83 _cell_measurement_theta_max 23.55 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.360 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 500 _exptl_absorpt_coefficient_mu 0.258 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.9624 _exptl_absorpt_correction_T_max 0.9697 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _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 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6850 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0807 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 25.08 _reflns_number_total 4169 _reflns_number_gt 2419 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _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^)+(0.0480P)^2^+0.5283P] 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 4169 _refine_ls_number_parameters 307 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1137 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.1355 _refine_ls_wR_factor_gt 0.1078 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.020 _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 0.72222(11) 0.41162(11) 0.62003(9) 0.0480(3) Uani 1 1 d . . . S2 S 0.80012(12) 0.84229(11) 0.17273(9) 0.0512(3) Uani 1 1 d . . . O2 O 0.7554(3) 0.9487(3) 0.2229(2) 0.0691(9) Uani 1 1 d . . . O1 O 0.8896(3) 0.6939(3) 0.2797(2) 0.0455(7) Uani 1 1 d . . . C11 C 0.8939(4) 0.7300(4) 0.4690(3) 0.0416(9) Uani 1 1 d . . . H11 H 0.9307 0.7946 0.4330 0.050 Uiso 1 1 calc R . . C13 C 0.8245(4) 0.5981(4) 0.6440(3) 0.0382(9) Uani 1 1 d . . . O3 O 0.8903(3) 0.8421(4) 0.0798(2) 0.0793(10) Uani 1 1 d . . . C9 C 0.8040(4) 0.5713(4) 0.4486(3) 0.0369(9) Uani 1 1 d . . . C12 C 0.8766(4) 0.6968(4) 0.5936(3) 0.0412(9) Uani 1 1 d . . . C14 C 0.7889(4) 0.5351(4) 0.5741(3) 0.0385(9) Uani 1 1 d . . . C8 C 0.7580(4) 0.4980(4) 0.3946(3) 0.0408(9) Uani 1 1 d . . . H8 H 0.7602 0.5096 0.3128 0.049 Uiso 1 1 calc R . . C22 C 0.6534(4) 0.8229(4) 0.1315(3) 0.0450(10) Uani 1 1 d . . . C16 C 0.9156(4) 0.7668(4) 0.6642(3) 0.0416(9) Uani 1 1 d . . . C6 C 0.6535(4) 0.3201(4) 0.4486(4) 0.0465(10) Uani 1 1 d . . . C10 C 0.8582(4) 0.6698(4) 0.3998(3) 0.0415(9) Uani 1 1 d . . . C7 C 0.7105(4) 0.4097(4) 0.4732(3) 0.0425(9) Uani 1 1 d . . . C17 C 0.9866(4) 0.6940(4) 0.7798(3) 0.0496(10) Uani 1 1 d . . . H17 H 1.0112 0.5985 0.8146 0.060 Uiso 1 1 calc R . . C21 C 0.8871(4) 0.9073(4) 0.6120(4) 0.0530(11) Uani 1 1 d . . . H21 H 0.8447 0.9577 0.5322 0.064 Uiso 1 1 calc R . . C18 C 1.0219(4) 0.7593(5) 0.8450(4) 0.0570(12) Uani 1 1 d . . . H18 H 1.0673 0.7087 0.9238 0.068 Uiso 1 1 calc R . . C1 C 0.5760(4) 0.2640(4) 0.5274(4) 0.0491(10) Uani 1 1 d . . . H1 H 0.5621 0.2796 0.6004 0.059 Uiso 1 1 calc R . . C23 C 0.5232(5) 0.8914(5) 0.1653(3) 0.0583(11) Uani 1 1 d . . . H23 H 0.5124 0.9498 0.2086 0.070 Uiso 1 1 calc R . . C15 C 0.7956(4) 0.5614(4) 0.7698(4) 0.0499(10) Uani 1 1 d . . . C5 C 0.6730(5) 0.2924(5) 0.3423(4) 0.0640(12) Uani 1 1 d . . . H5 H 0.7262 0.3278 0.2875 0.077 Uiso 1 1 calc R . . N1 N 0.7703(4) 0.5316(4) 0.8672(3) 0.0748(12) Uani 1 1 d . . . C2 C 0.5183(5) 0.1851(4) 0.5009(4) 0.0595(12) Uani 1 1 d . . . H2 H 0.4660 0.1486 0.5560 0.071 Uiso 1 1 calc R . . C20 C 0.9217(5) 0.9727(5) 0.6787(4) 0.0647(13) Uani 1 1 d . . . H20 H 0.8978 1.0680 0.6444 0.078 Uiso 1 1 calc R . . C27 C 0.6703(5) 0.7347(4) 0.0683(4) 0.0614(12) Uani 1 1 d . . . H27 H 0.7580 0.6890 0.0449 0.074 Uiso 1 1 calc R . . C3 C 0.5365(5) 0.1600(4) 0.3960(4) 0.0671(13) Uani 1 1 d . . . H3 H 0.4965 0.1074 0.3781 0.081 Uiso 1 1 calc R . . C25 C 0.4235(6) 0.7847(6) 0.0716(4) 0.0720(14) Uani 1 1 d . . . C26 C 0.5544(6) 0.7160(5) 0.0407(4) 0.0737(14) Uani 1 1 d . . . H26 H 0.5656 0.6551 0.0000 0.088 Uiso 1 1 calc R . . C24 C 0.4092(5) 0.8723(5) 0.1342(4) 0.0716(14) Uani 1 1 d . . . H24 H 0.3209 0.9195 0.1558 0.086 Uiso 1 1 calc R . . C4 C 0.6154(5) 0.2138(5) 0.3158(4) 0.0713(14) Uani 1 1 d . . . H4 H 0.6297 0.1966 0.2435 0.086 Uiso 1 1 calc R . . C19 C 0.9897(4) 0.9000(5) 0.7931(4) 0.0647(13) Uani 1 1 d . . . H19 H 1.0144 0.9446 0.8362 0.078 Uiso 1 1 calc R . . C28 C 0.2974(6) 0.7635(6) 0.0406(5) 0.1054(19) Uani 1 1 d U . . H28A H 0.3262 0.6982 -0.0013 0.158 Uiso 1 1 calc R . . H28B H 0.2252 0.8514 -0.0106 0.158 Uiso 1 1 calc R . . H28C H 0.2609 0.7274 0.1138 0.158 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 0.0602(7) 0.0477(7) 0.0396(6) -0.0152(5) 0.0061(5) -0.0265(5) S2 0.0675(7) 0.0585(7) 0.0314(5) -0.0099(5) 0.0039(5) -0.0351(6) O2 0.102(2) 0.0504(18) 0.0599(19) -0.0193(16) -0.0128(17) -0.0356(17) O1 0.0514(16) 0.0545(17) 0.0280(14) -0.0125(13) 0.0036(12) -0.0219(14) C11 0.045(2) 0.044(2) 0.031(2) -0.0066(18) 0.0009(17) -0.0201(19) C13 0.047(2) 0.040(2) 0.0243(19) -0.0086(17) 0.0024(16) -0.0179(19) O3 0.085(2) 0.118(3) 0.0429(17) -0.0180(18) 0.0197(16) -0.061(2) C9 0.038(2) 0.040(2) 0.0294(19) -0.0109(17) 0.0026(16) -0.0147(18) C12 0.037(2) 0.041(2) 0.038(2) -0.0137(19) -0.0076(17) -0.0082(18) C14 0.042(2) 0.037(2) 0.031(2) -0.0079(17) 0.0049(16) -0.0155(18) C8 0.045(2) 0.048(2) 0.030(2) -0.0144(19) 0.0057(17) -0.019(2) C22 0.061(3) 0.045(2) 0.029(2) -0.0080(19) -0.0028(18) -0.025(2) C16 0.038(2) 0.052(3) 0.037(2) -0.018(2) 0.0029(17) -0.0196(19) C6 0.043(2) 0.040(2) 0.056(3) -0.021(2) -0.001(2) -0.014(2) C10 0.038(2) 0.049(2) 0.036(2) -0.0175(19) 0.0019(17) -0.0148(19) C7 0.039(2) 0.042(2) 0.042(2) -0.0178(19) 0.0002(17) -0.0112(19) C17 0.050(2) 0.057(3) 0.042(2) -0.018(2) -0.0019(19) -0.022(2) C21 0.053(3) 0.052(3) 0.054(3) -0.018(2) -0.006(2) -0.021(2) C18 0.061(3) 0.080(4) 0.039(2) -0.025(2) 0.004(2) -0.034(3) C1 0.054(3) 0.043(2) 0.046(2) -0.013(2) 0.003(2) -0.018(2) C23 0.065(3) 0.066(3) 0.042(2) -0.018(2) 0.008(2) -0.028(3) C15 0.070(3) 0.052(3) 0.035(2) -0.015(2) 0.006(2) -0.032(2) C5 0.084(3) 0.078(3) 0.055(3) -0.035(3) 0.028(2) -0.051(3) N1 0.113(3) 0.082(3) 0.050(2) -0.026(2) 0.018(2) -0.058(3) C2 0.060(3) 0.049(3) 0.074(3) -0.023(2) 0.011(2) -0.027(2) C20 0.071(3) 0.056(3) 0.080(3) -0.036(3) 0.002(3) -0.029(2) C27 0.069(3) 0.066(3) 0.051(3) -0.024(2) 0.001(2) -0.027(3) C3 0.073(3) 0.056(3) 0.084(4) -0.031(3) 0.000(3) -0.033(3) C25 0.083(4) 0.087(4) 0.042(3) 0.010(3) -0.015(3) -0.057(3) C26 0.102(4) 0.073(4) 0.057(3) -0.020(3) -0.009(3) -0.047(3) C24 0.056(3) 0.088(4) 0.054(3) -0.008(3) 0.002(2) -0.028(3) C4 0.106(4) 0.085(4) 0.051(3) -0.038(3) 0.020(3) -0.057(3) C19 0.057(3) 0.089(4) 0.068(3) -0.046(3) 0.002(2) -0.034(3) C28 0.105(3) 0.124(4) 0.095(3) -0.007(3) -0.013(3) -0.078(3) _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 C14 1.722(4) . ? S1 C7 1.749(4) . ? S2 O2 1.411(3) . ? S2 O3 1.417(3) . ? S2 O1 1.617(3) . ? S2 C22 1.743(4) . ? O1 C10 1.402(4) . ? C11 C10 1.367(5) . ? C11 C12 1.412(5) . ? C11 H11 0.9300 . ? C13 C12 1.380(5) . ? C13 C14 1.398(5) . ? C13 C15 1.455(5) . ? C9 C10 1.391(5) . ? C9 C14 1.417(4) . ? C9 C8 1.422(5) . ? C12 C16 1.487(5) . ? C8 C7 1.354(5) . ? C8 H8 0.9300 . ? C22 C23 1.377(5) . ? C22 C27 1.383(5) . ? C16 C17 1.378(5) . ? C16 C21 1.387(5) . ? C6 C1 1.372(5) . ? C6 C5 1.379(5) . ? C6 C7 1.470(5) . ? C17 C18 1.376(5) . ? C17 H17 0.9300 . ? C21 C20 1.386(5) . ? C21 H21 0.9300 . ? C18 C19 1.380(6) . ? C18 H18 0.9300 . ? C1 C2 1.374(5) . ? C1 H1 0.9300 . ? C23 C24 1.378(6) . ? C23 H23 0.9300 . ? C15 N1 1.135(4) . ? C5 C4 1.372(6) . ? C5 H5 0.9300 . ? C2 C3 1.349(5) . ? C2 H2 0.9300 . ? C20 C19 1.357(6) . ? C20 H20 0.9300 . ? C27 C26 1.379(6) . ? C27 H27 0.9300 . ? C3 C4 1.379(6) . ? C3 H3 0.9300 . ? C25 C26 1.368(6) . ? C25 C24 1.376(7) . ? C25 C28 1.511(6) . ? C26 H26 0.9300 . ? C24 H24 0.9300 . ? C4 H4 0.9300 . ? C19 H19 0.9300 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? 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 C14 S1 C7 92.05(18) . . ? O2 S2 O3 120.9(2) . . ? O2 S2 O1 108.37(15) . . ? O3 S2 O1 103.28(17) . . ? O2 S2 C22 109.39(19) . . ? O3 S2 C22 110.48(18) . . ? O1 S2 C22 102.73(16) . . ? C10 O1 S2 121.2(2) . . ? C10 C11 C12 122.0(4) . . ? C10 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? C12 C13 C14 121.3(3) . . ? C12 C13 C15 121.7(3) . . ? C14 C13 C15 116.9(3) . . ? C10 C9 C14 116.8(3) . . ? C10 C9 C8 131.5(3) . . ? C14 C9 C8 111.7(3) . . ? C13 C12 C11 117.1(3) . . ? C13 C12 C16 123.3(3) . . ? C11 C12 C16 119.6(3) . . ? C13 C14 C9 121.1(3) . . ? C13 C14 S1 128.0(3) . . ? C9 C14 S1 110.9(3) . . ? C7 C8 C9 114.0(3) . . ? C7 C8 H8 123.0 . . ? C9 C8 H8 123.0 . . ? C23 C22 C27 120.6(4) . . ? C23 C22 S2 120.1(3) . . ? C27 C22 S2 119.4(3) . . ? C17 C16 C21 118.0(3) . . ? C17 C16 C12 121.7(3) . . ? C21 C16 C12 120.2(3) . . ? C1 C6 C5 117.2(4) . . ? C1 C6 C7 122.2(4) . . ? C5 C6 C7 120.6(4) . . ? C11 C10 C9 121.8(3) . . ? C11 C10 O1 120.7(3) . . ? C9 C10 O1 117.2(3) . . ? C8 C7 C6 128.6(3) . . ? C8 C7 S1 111.4(3) . . ? C6 C7 S1 120.0(3) . . ? C18 C17 C16 121.5(4) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C20 C21 C16 120.0(4) . . ? C20 C21 H21 120.0 . . ? C16 C21 H21 120.0 . . ? C17 C18 C19 119.9(4) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C6 C1 C2 121.5(4) . . ? C6 C1 H1 119.2 . . ? C2 C1 H1 119.2 . . ? C22 C23 C24 119.2(4) . . ? C22 C23 H23 120.4 . . ? C24 C23 H23 120.4 . . ? N1 C15 C13 178.0(4) . . ? C4 C5 C6 121.3(4) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C3 C2 C1 120.8(4) . . ? C3 C2 H2 119.6 . . ? C1 C2 H2 119.6 . . ? C19 C20 C21 121.2(4) . . ? C19 C20 H20 119.4 . . ? C21 C20 H20 119.4 . . ? C26 C27 C22 118.7(4) . . ? C26 C27 H27 120.7 . . ? C22 C27 H27 120.7 . . ? C2 C3 C4 118.9(4) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? C26 C25 C24 118.5(4) . . ? C26 C25 C28 121.2(5) . . ? C24 C25 C28 120.3(6) . . ? C25 C26 C27 121.8(5) . . ? C25 C26 H26 119.1 . . ? C27 C26 H26 119.1 . . ? C25 C24 C23 121.3(5) . . ? C25 C24 H24 119.3 . . ? C23 C24 H24 119.3 . . ? C5 C4 C3 120.3(4) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C20 C19 C18 119.3(4) . . ? C20 C19 H19 120.3 . . ? C18 C19 H19 120.3 . . ? 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 S2 O1 C10 31.7(3) . . . . ? O3 S2 O1 C10 161.1(3) . . . . ? C22 S2 O1 C10 -84.0(3) . . . . ? C14 C13 C12 C11 -0.8(5) . . . . ? C15 C13 C12 C11 -176.8(3) . . . . ? C14 C13 C12 C16 179.9(3) . . . . ? C15 C13 C12 C16 3.9(6) . . . . ? C10 C11 C12 C13 1.4(5) . . . . ? C10 C11 C12 C16 -179.3(3) . . . . ? C12 C13 C14 C9 -0.5(5) . . . . ? C15 C13 C14 C9 175.7(3) . . . . ? C12 C13 C14 S1 -179.6(3) . . . . ? C15 C13 C14 S1 -3.5(5) . . . . ? C10 C9 C14 C13 1.2(5) . . . . ? C8 C9 C14 C13 -178.3(3) . . . . ? C10 C9 C14 S1 -179.5(3) . . . . ? C8 C9 C14 S1 1.0(4) . . . . ? C7 S1 C14 C13 178.1(3) . . . . ? C7 S1 C14 C9 -1.1(3) . . . . ? C10 C9 C8 C7 -179.6(4) . . . . ? C14 C9 C8 C7 -0.3(4) . . . . ? O2 S2 C22 C23 -9.1(4) . . . . ? O3 S2 C22 C23 -144.5(3) . . . . ? O1 S2 C22 C23 105.9(3) . . . . ? O2 S2 C22 C27 173.1(3) . . . . ? O3 S2 C22 C27 37.7(4) . . . . ? O1 S2 C22 C27 -72.0(3) . . . . ? C13 C12 C16 C17 41.3(5) . . . . ? C11 C12 C16 C17 -138.0(4) . . . . ? C13 C12 C16 C21 -141.9(4) . . . . ? C11 C12 C16 C21 38.8(5) . . . . ? C12 C11 C10 C9 -0.7(5) . . . . ? C12 C11 C10 O1 -173.6(3) . . . . ? C14 C9 C10 C11 -0.6(5) . . . . ? C8 C9 C10 C11 178.7(3) . . . . ? C14 C9 C10 O1 172.5(3) . . . . ? C8 C9 C10 O1 -8.1(6) . . . . ? S2 O1 C10 C11 -74.0(4) . . . . ? S2 O1 C10 C9 112.8(3) . . . . ? C9 C8 C7 C6 178.9(3) . . . . ? C9 C8 C7 S1 -0.6(4) . . . . ? C1 C6 C7 C8 -162.7(4) . . . . ? C5 C6 C7 C8 15.5(6) . . . . ? C1 C6 C7 S1 16.8(5) . . . . ? C5 C6 C7 S1 -165.1(3) . . . . ? C14 S1 C7 C8 1.0(3) . . . . ? C14 S1 C7 C6 -178.6(3) . . . . ? C21 C16 C17 C18 3.5(6) . . . . ? C12 C16 C17 C18 -179.7(3) . . . . ? C17 C16 C21 C20 -4.1(6) . . . . ? C12 C16 C21 C20 179.0(4) . . . . ? C16 C17 C18 C19 -1.9(6) . . . . ? C5 C6 C1 C2 -0.9(6) . . . . ? C7 C6 C1 C2 177.3(4) . . . . ? C27 C22 C23 C24 -0.8(6) . . . . ? S2 C22 C23 C24 -178.6(3) . . . . ? C12 C13 C15 N1 155(14) . . . . ? C14 C13 C15 N1 -21(14) . . . . ? C1 C6 C5 C4 0.9(6) . . . . ? C7 C6 C5 C4 -177.3(4) . . . . ? C6 C1 C2 C3 0.2(6) . . . . ? C16 C21 C20 C19 3.2(7) . . . . ? C23 C22 C27 C26 -0.5(6) . . . . ? S2 C22 C27 C26 177.3(3) . . . . ? C1 C2 C3 C4 0.6(7) . . . . ? C24 C25 C26 C27 -1.4(7) . . . . ? C28 C25 C26 C27 179.8(4) . . . . ? C22 C27 C26 C25 1.6(7) . . . . ? C26 C25 C24 C23 0.1(7) . . . . ? C28 C25 C24 C23 178.9(4) . . . . ? C22 C23 C24 C25 1.0(6) . . . . ? C6 C5 C4 C3 -0.2(7) . . . . ? C2 C3 C4 C5 -0.6(7) . . . . ? C21 C20 C19 C18 -1.6(7) . . . . ? C17 C18 C19 C20 0.9(7) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.259 _refine_diff_density_min -0.282 _refine_diff_density_rms 0.053