data_tham_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H30 N2 O2 S' _chemical_formula_weight 458.60 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 Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.6931(9) _cell_length_b 18.670(2) _cell_length_c 18.714(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2338.5(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 1384 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 14.78 _exptl_crystal_description Parallalepiped _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 0.167 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9673 _exptl_absorpt_correction_T_max 0.9868 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'Bruker APEX-I CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24721 _diffrn_reflns_av_R_equivalents 0.1964 _diffrn_reflns_av_sigmaI/netI 0.2433 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 27.49 _reflns_number_total 5030 _reflns_number_gt 1863 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0000P)^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), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.12(19) _refine_ls_number_reflns 5030 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2126 _refine_ls_R_factor_gt 0.0641 _refine_ls_wR_factor_ref 0.1855 _refine_ls_wR_factor_gt 0.1202 _refine_ls_goodness_of_fit_ref 0.856 _refine_ls_restrained_S_all 0.856 _refine_ls_shift/su_max 0.038 _refine_ls_shift/su_mean 0.001 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 0.7298(3) 0.86228(9) 0.97136(8) 0.0936(7) Uani 1 1 d . . . O1 O 0.8038(7) 0.7686(3) 0.6333(2) 0.125(2) Uani 1 1 d . . . O2 O 0.5227(5) 0.77985(19) 0.57491(17) 0.0641(10) Uani 1 1 d . . . N1 N 0.5890(7) 0.6206(2) 0.6946(2) 0.0583(12) Uani 1 1 d . . . N2 N 0.5597(6) 0.7618(2) 0.89417(19) 0.0490(10) Uani 1 1 d . . . C1 C 0.2278(9) 0.5694(3) 0.8292(3) 0.0646(15) Uani 1 1 d . . . H1 H 0.1816 0.5881 0.8722 0.078 Uiso 1 1 calc R . . C2 C 0.1509(10) 0.5060(3) 0.8025(4) 0.0762(18) Uani 1 1 d . . . H2 H 0.0518 0.4816 0.8274 0.091 Uiso 1 1 calc R . . C3 C 0.2219(11) 0.4793(3) 0.7390(4) 0.0811(19) Uani 1 1 d . . . H3 H 0.1682 0.4367 0.7218 0.097 Uiso 1 1 calc R . . C4 C 0.3694(9) 0.5126(3) 0.6991(4) 0.0747(17) Uani 1 1 d . . . H4 H 0.4164 0.4934 0.6565 0.090 Uiso 1 1 calc R . . C5 C 0.4430(8) 0.5765(3) 0.7265(3) 0.0581(14) Uani 1 1 d . . . C6 C 0.3743(8) 0.6044(3) 0.7907(3) 0.0532(13) Uani 1 1 d . . . C7 C 0.5027(8) 0.6687(2) 0.8101(2) 0.0472(12) Uani 1 1 d . . . C8 C 0.6006(8) 0.6872(2) 0.7374(2) 0.0466(12) Uani 1 1 d . . . H8 H 0.7413 0.6995 0.7453 0.056 Uiso 1 1 calc R . . C9 C 0.4976(7) 0.7493(2) 0.6967(2) 0.0458(11) Uani 1 1 d . . . C10 C 0.4863(8) 0.8135(3) 0.7479(3) 0.0508(12) Uani 1 1 d . . . H10A H 0.6118 0.8206 0.7728 0.061 Uiso 1 1 calc R . . H10B H 0.4512 0.8571 0.7226 0.061 Uiso 1 1 calc R . . C11 C 0.3208(7) 0.7909(2) 0.7993(2) 0.0472(12) Uani 1 1 d . . . C12 C 0.4000(7) 0.7321(2) 0.8478(2) 0.0454(12) Uani 1 1 d . . . H12 H 0.2910 0.7140 0.8778 0.055 Uiso 1 1 calc R . . C13 C 0.6651(8) 0.6470(3) 0.8650(3) 0.0588(14) Uani 1 1 d . . . H13A H 0.6088 0.6172 0.9024 0.071 Uiso 1 1 calc R . . H13B H 0.7728 0.6210 0.8419 0.071 Uiso 1 1 calc R . . C14 C 0.7392(9) 0.7173(3) 0.8950(2) 0.0628(15) Uani 1 1 d . . . H14A H 0.7899 0.7115 0.9432 0.075 Uiso 1 1 calc R . . H14B H 0.8433 0.7377 0.8652 0.075 Uiso 1 1 calc R . . C15 C 0.5441(9) 0.8251(3) 0.9257(3) 0.0582(15) Uani 1 1 d . . . C16 C 0.3465(10) 0.8602(3) 0.9172(3) 0.0767(18) Uani 1 1 d . . . H16A H 0.3635 0.9108 0.9269 0.092 Uiso 1 1 calc R . . H16B H 0.2583 0.8413 0.9537 0.092 Uiso 1 1 calc R . . C17 C 0.2416(9) 0.8530(3) 0.8459(3) 0.0682(15) Uani 1 1 d . . . H17A H 0.2565 0.8975 0.8197 0.082 Uiso 1 1 calc R . . H17B H 0.1001 0.8457 0.8543 0.082 Uiso 1 1 calc R . . C18 C 0.7704(9) 0.5880(3) 0.6668(3) 0.0684(15) Uani 1 1 d . . . H18A H 0.7938 0.5436 0.6924 0.082 Uiso 1 1 calc R . . H18B H 0.8817 0.6197 0.6770 0.082 Uiso 1 1 calc R . . C19 C 0.7697(9) 0.5721(3) 0.5879(3) 0.0603(14) Uani 1 1 d . . . C20 C 0.9318(9) 0.5356(3) 0.5593(3) 0.0667(15) Uani 1 1 d . . . H20 H 1.0342 0.5200 0.5891 0.080 Uiso 1 1 calc R . . C21 C 0.9417(11) 0.5223(3) 0.4868(4) 0.084(2) Uani 1 1 d . . . H21 H 1.0498 0.4972 0.4680 0.101 Uiso 1 1 calc R . . C22 C 0.7945(13) 0.5456(4) 0.4426(3) 0.098(2) Uani 1 1 d . . . H22 H 0.8045 0.5376 0.3937 0.117 Uiso 1 1 calc R . . C23 C 0.6299(13) 0.5811(4) 0.4697(4) 0.108(3) Uani 1 1 d . . . H23 H 0.5266 0.5961 0.4400 0.130 Uiso 1 1 calc R . . C24 C 0.6240(11) 0.5938(3) 0.5434(3) 0.083(2) Uani 1 1 d . . . H24 H 0.5151 0.6183 0.5623 0.099 Uiso 1 1 calc R . . C25 C 0.6254(8) 0.7676(3) 0.6323(3) 0.0595(14) Uani 1 1 d . . . C26 C 0.6370(10) 0.7968(3) 0.5111(3) 0.0823(19) Uani 1 1 d . . . H26A H 0.7272 0.7582 0.5008 0.099 Uiso 1 1 calc R . . H26B H 0.7117 0.8400 0.5188 0.099 Uiso 1 1 calc R . . H26C H 0.5475 0.8034 0.4715 0.099 Uiso 1 1 calc R . . C27 C 0.2750(7) 0.7354(3) 0.6815(2) 0.0503(12) Uani 1 1 d . . . H27A H 0.2318 0.7622 0.6398 0.060 Uiso 1 1 calc R . . H27B H 0.2515 0.6849 0.6729 0.060 Uiso 1 1 calc R . . C28 C 0.1628(7) 0.7602(3) 0.7479(2) 0.0548(13) Uani 1 1 d . . . H28A H 0.0933 0.7203 0.7699 0.066 Uiso 1 1 calc R . . H28B H 0.0656 0.7967 0.7355 0.066 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 0.1032(16) 0.1060(13) 0.0717(10) -0.0239(9) -0.0191(11) -0.0239(12) O1 0.043(3) 0.268(6) 0.062(3) 0.050(3) -0.005(2) -0.029(3) O2 0.047(2) 0.102(3) 0.0435(19) 0.0167(18) 0.0033(18) 0.0021(19) N1 0.041(3) 0.066(3) 0.068(3) -0.019(2) 0.005(2) 0.004(2) N2 0.046(3) 0.058(3) 0.042(2) -0.002(2) -0.0033(18) -0.001(2) C1 0.062(4) 0.058(3) 0.074(3) 0.013(3) 0.000(3) -0.002(3) C2 0.064(4) 0.060(4) 0.105(5) 0.017(4) -0.001(4) -0.013(3) C3 0.069(5) 0.048(4) 0.126(6) -0.007(4) -0.017(5) -0.004(3) C4 0.057(4) 0.067(4) 0.100(5) -0.020(3) -0.016(4) 0.006(3) C5 0.046(3) 0.058(3) 0.070(4) -0.007(3) -0.009(3) 0.002(3) C6 0.047(3) 0.050(3) 0.062(3) 0.004(3) -0.002(3) -0.004(2) C7 0.041(3) 0.055(3) 0.045(3) 0.002(2) -0.001(2) -0.004(2) C8 0.035(3) 0.064(3) 0.040(3) 0.000(2) 0.002(2) -0.004(2) C9 0.036(3) 0.061(3) 0.040(2) 0.006(2) -0.004(2) -0.007(2) C10 0.044(3) 0.055(3) 0.053(3) 0.008(2) -0.007(3) -0.005(2) C11 0.047(3) 0.049(3) 0.045(3) 0.002(2) -0.005(2) -0.003(2) C12 0.042(3) 0.061(3) 0.034(2) 0.001(2) 0.000(2) -0.005(3) C13 0.051(4) 0.066(3) 0.060(3) 0.012(3) -0.010(3) 0.006(3) C14 0.068(4) 0.073(4) 0.048(3) -0.002(2) -0.013(3) 0.002(3) C15 0.067(4) 0.069(4) 0.039(3) -0.010(2) -0.004(3) -0.013(3) C16 0.095(5) 0.085(4) 0.050(3) -0.012(3) -0.005(3) 0.019(4) C17 0.058(4) 0.071(3) 0.076(4) -0.009(3) 0.005(3) 0.008(3) C18 0.053(4) 0.094(4) 0.058(3) -0.012(3) -0.002(3) 0.018(3) C19 0.061(4) 0.055(3) 0.064(3) -0.011(3) -0.001(3) 0.002(3) C20 0.060(4) 0.070(4) 0.070(4) -0.009(3) 0.008(3) 0.011(3) C21 0.097(6) 0.081(4) 0.075(5) -0.017(4) 0.022(4) 0.011(4) C22 0.135(8) 0.100(5) 0.059(4) -0.022(4) 0.007(5) 0.011(5) C23 0.127(7) 0.128(6) 0.070(4) -0.036(4) -0.026(5) 0.041(5) C24 0.081(5) 0.091(4) 0.076(4) -0.035(3) -0.012(4) 0.022(4) C25 0.033(3) 0.096(4) 0.049(3) 0.002(3) -0.007(3) -0.005(3) C26 0.077(5) 0.119(5) 0.051(3) 0.021(3) 0.008(3) 0.000(4) C27 0.038(3) 0.069(3) 0.044(3) 0.001(2) 0.000(2) -0.004(3) C28 0.036(3) 0.071(3) 0.057(3) -0.002(3) -0.003(2) 0.003(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 C15 1.660(6) . ? O1 C25 1.194(6) . ? O2 C25 1.295(6) . ? O2 C26 1.453(6) . ? N1 C5 1.411(7) . ? N1 C18 1.454(7) . ? N1 C8 1.482(6) . ? N2 C15 1.325(6) . ? N2 C14 1.461(7) . ? N2 C12 1.484(6) . ? C1 C6 1.380(7) . ? C1 C2 1.384(8) . ? C2 C3 1.374(9) . ? C3 C4 1.385(9) . ? C4 C5 1.388(7) . ? C5 C6 1.388(7) . ? C6 C7 1.520(7) . ? C7 C12 1.540(7) . ? C7 C13 1.550(6) . ? C7 C8 1.548(6) . ? C8 C9 1.548(7) . ? C9 C25 1.517(7) . ? C9 C10 1.536(6) . ? C9 C27 1.539(7) . ? C10 C11 1.527(7) . ? C11 C12 1.520(6) . ? C11 C17 1.544(7) . ? C11 C28 1.541(6) . ? C13 C14 1.513(7) . ? C15 C16 1.484(8) . ? C16 C17 1.513(7) . ? C18 C19 1.506(7) . ? C19 C24 1.345(8) . ? C19 C20 1.389(7) . ? C20 C21 1.382(8) . ? C21 C22 1.358(9) . ? C22 C23 1.382(10) . ? C23 C24 1.400(8) . ? C27 C28 1.524(6) . ? 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 C25 O2 C26 116.2(4) . . ? C5 N1 C18 119.0(4) . . ? C5 N1 C8 107.3(4) . . ? C18 N1 C8 120.1(4) . . ? C15 N2 C14 124.5(4) . . ? C15 N2 C12 122.5(4) . . ? C14 N2 C12 112.7(4) . . ? C6 C1 C2 118.8(6) . . ? C3 C2 C1 119.5(6) . . ? C4 C3 C2 123.4(6) . . ? C3 C4 C5 116.1(6) . . ? C4 C5 C6 121.6(5) . . ? C4 C5 N1 126.2(5) . . ? C6 C5 N1 112.2(4) . . ? C1 C6 C5 120.6(5) . . ? C1 C6 C7 130.6(5) . . ? C5 C6 C7 108.3(5) . . ? C6 C7 C12 117.6(4) . . ? C6 C7 C13 110.3(4) . . ? C12 C7 C13 102.1(4) . . ? C6 C7 C8 102.0(4) . . ? C12 C7 C8 114.8(4) . . ? C13 C7 C8 110.1(4) . . ? N1 C8 C7 105.4(4) . . ? N1 C8 C9 109.8(4) . . ? C7 C8 C9 114.3(4) . . ? C25 C9 C10 110.3(4) . . ? C25 C9 C27 115.8(4) . . ? C10 C9 C27 101.5(4) . . ? C25 C9 C8 108.0(4) . . ? C10 C9 C8 107.4(4) . . ? C27 C9 C8 113.4(4) . . ? C11 C10 C9 102.3(4) . . ? C12 C11 C10 108.8(4) . . ? C12 C11 C17 109.0(4) . . ? C10 C11 C17 113.5(4) . . ? C12 C11 C28 110.1(4) . . ? C10 C11 C28 101.9(4) . . ? C17 C11 C28 113.3(4) . . ? N2 C12 C11 109.2(4) . . ? N2 C12 C7 103.5(4) . . ? C11 C12 C7 115.9(4) . . ? C14 C13 C7 104.4(4) . . ? N2 C14 C13 102.7(4) . . ? N2 C15 C16 114.6(4) . . ? N2 C15 S1 122.9(4) . . ? C16 C15 S1 122.6(4) . . ? C15 C16 C17 118.0(5) . . ? C16 C17 C11 113.9(5) . . ? N1 C18 C19 115.5(5) . . ? C24 C19 C20 118.4(5) . . ? C24 C19 C18 123.4(5) . . ? C20 C19 C18 118.2(5) . . ? C21 C20 C19 120.2(6) . . ? C22 C21 C20 120.4(6) . . ? C21 C22 C23 120.6(6) . . ? C22 C23 C24 117.7(7) . . ? C19 C24 C23 122.6(7) . . ? O1 C25 O2 122.7(5) . . ? O1 C25 C9 123.7(5) . . ? O2 C25 C9 113.6(4) . . ? C28 C27 C9 105.9(4) . . ? C27 C28 C11 106.5(4) . . ? 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 C6 C1 C2 C3 0.2(8) . . . . ? C1 C2 C3 C4 0.2(10) . . . . ? C2 C3 C4 C5 -0.8(9) . . . . ? C3 C4 C5 C6 1.1(8) . . . . ? C3 C4 C5 N1 -178.3(5) . . . . ? C18 N1 C5 C4 -46.9(8) . . . . ? C8 N1 C5 C4 172.5(5) . . . . ? C18 N1 C5 C6 133.7(5) . . . . ? C8 N1 C5 C6 -6.9(6) . . . . ? C2 C1 C6 C5 0.1(8) . . . . ? C2 C1 C6 C7 -171.7(5) . . . . ? C4 C5 C6 C1 -0.8(8) . . . . ? N1 C5 C6 C1 178.6(4) . . . . ? C4 C5 C6 C7 172.7(5) . . . . ? N1 C5 C6 C7 -7.8(6) . . . . ? C1 C6 C7 C12 -42.6(7) . . . . ? C5 C6 C7 C12 144.8(4) . . . . ? C1 C6 C7 C13 73.9(7) . . . . ? C5 C6 C7 C13 -98.7(5) . . . . ? C1 C6 C7 C8 -169.1(5) . . . . ? C5 C6 C7 C8 18.2(5) . . . . ? C5 N1 C8 C7 18.2(5) . . . . ? C18 N1 C8 C7 -121.9(5) . . . . ? C5 N1 C8 C9 -105.3(4) . . . . ? C18 N1 C8 C9 114.6(5) . . . . ? C6 C7 C8 N1 -21.7(5) . . . . ? C12 C7 C8 N1 -150.1(4) . . . . ? C13 C7 C8 N1 95.4(4) . . . . ? C6 C7 C8 C9 98.9(4) . . . . ? C12 C7 C8 C9 -29.5(6) . . . . ? C13 C7 C8 C9 -144.0(4) . . . . ? N1 C8 C9 C25 -69.3(5) . . . . ? C7 C8 C9 C25 172.6(4) . . . . ? N1 C8 C9 C10 171.7(4) . . . . ? C7 C8 C9 C10 53.6(5) . . . . ? N1 C8 C9 C27 60.4(5) . . . . ? C7 C8 C9 C27 -57.7(5) . . . . ? C25 C9 C10 C11 168.6(4) . . . . ? C27 C9 C10 C11 45.2(4) . . . . ? C8 C9 C10 C11 -74.0(4) . . . . ? C9 C10 C11 C12 72.5(4) . . . . ? C9 C10 C11 C17 -166.0(4) . . . . ? C9 C10 C11 C28 -43.8(4) . . . . ? C15 N2 C12 C11 42.9(6) . . . . ? C14 N2 C12 C11 -131.5(4) . . . . ? C15 N2 C12 C7 167.0(4) . . . . ? C14 N2 C12 C7 -7.4(5) . . . . ? C10 C11 C12 N2 66.0(5) . . . . ? C17 C11 C12 N2 -58.2(5) . . . . ? C28 C11 C12 N2 176.9(4) . . . . ? C10 C11 C12 C7 -50.4(5) . . . . ? C17 C11 C12 C7 -174.6(4) . . . . ? C28 C11 C12 C7 60.5(5) . . . . ? C6 C7 C12 N2 148.3(4) . . . . ? C13 C7 C12 N2 27.4(4) . . . . ? C8 C7 C12 N2 -91.7(4) . . . . ? C6 C7 C12 C11 -92.1(5) . . . . ? C13 C7 C12 C11 147.0(4) . . . . ? C8 C7 C12 C11 27.9(6) . . . . ? C6 C7 C13 C14 -164.1(4) . . . . ? C12 C7 C13 C14 -38.2(5) . . . . ? C8 C7 C13 C14 84.1(5) . . . . ? C15 N2 C14 C13 169.3(4) . . . . ? C12 N2 C14 C13 -16.5(5) . . . . ? C7 C13 C14 N2 33.5(5) . . . . ? C14 N2 C15 C16 179.8(5) . . . . ? C12 N2 C15 C16 6.1(7) . . . . ? C14 N2 C15 S1 -0.3(7) . . . . ? C12 N2 C15 S1 -174.0(4) . . . . ? N2 C15 C16 C17 -38.3(7) . . . . ? S1 C15 C16 C17 141.9(5) . . . . ? C15 C16 C17 C11 18.4(8) . . . . ? C12 C11 C17 C16 29.1(6) . . . . ? C10 C11 C17 C16 -92.3(6) . . . . ? C28 C11 C17 C16 152.1(5) . . . . ? C5 N1 C18 C19 96.4(6) . . . . ? C8 N1 C18 C19 -128.0(5) . . . . ? N1 C18 C19 C24 7.9(8) . . . . ? N1 C18 C19 C20 -174.7(5) . . . . ? C24 C19 C20 C21 0.1(9) . . . . ? C18 C19 C20 C21 -177.4(6) . . . . ? C19 C20 C21 C22 0.9(10) . . . . ? C20 C21 C22 C23 -1.9(11) . . . . ? C21 C22 C23 C24 1.9(12) . . . . ? C20 C19 C24 C23 -0.1(10) . . . . ? C18 C19 C24 C23 177.3(7) . . . . ? C22 C23 C24 C19 -0.9(11) . . . . ? C26 O2 C25 O1 -1.3(9) . . . . ? C26 O2 C25 C9 -179.2(4) . . . . ? C10 C9 C25 O1 77.7(8) . . . . ? C27 C9 C25 O1 -167.7(6) . . . . ? C8 C9 C25 O1 -39.4(8) . . . . ? C10 C9 C25 O2 -104.4(5) . . . . ? C27 C9 C25 O2 10.1(7) . . . . ? C8 C9 C25 O2 138.5(4) . . . . ? C25 C9 C27 C28 -148.5(4) . . . . ? C10 C9 C27 C28 -29.0(5) . . . . ? C8 C9 C27 C28 85.9(5) . . . . ? C9 C27 C28 C11 2.3(5) . . . . ? C12 C11 C28 C27 -89.8(5) . . . . ? C10 C11 C28 C27 25.5(5) . . . . ? C17 C11 C28 C27 147.8(4) . . . . ? _diffrn_measured_fraction_theta_max 0.936 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.936 _refine_diff_density_max 0.156 _refine_diff_density_min -0.163 _refine_diff_density_rms 0.036