data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H24.50 N O2.75 S' _chemical_formula_weight 499.09 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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.192(14) _cell_length_b 11.141(9) _cell_length_c 14.656(11) _cell_angle_alpha 90.00 _cell_angle_beta 110.892(12) _cell_angle_gamma 90.00 _cell_volume 2623(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5710 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 27.23 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.33 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1046 _exptl_absorpt_coefficient_mu 0.156 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9246 _exptl_absorpt_correction_T_max 0.9503 _exptl_absorpt_process_details 'sadabs' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 15329 _diffrn_reflns_av_R_equivalents 0.0747 _diffrn_reflns_av_sigmaI/netI 0.0912 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 27.23 _reflns_number_total 5710 _reflns_number_gt 2567 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.2000P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5710 _refine_ls_number_parameters 343 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.2124 _refine_ls_R_factor_gt 0.1365 _refine_ls_wR_factor_ref 0.4263 _refine_ls_wR_factor_gt 0.3722 _refine_ls_goodness_of_fit_ref 1.293 _refine_ls_restrained_S_all 1.293 _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 O4 O 0.9368(8) 0.0743(12) 0.0616(11) 0.058(3) Uani 0.25 1 d PU . . H4A H 0.9332 0.0897 0.0034 0.087 Uiso 0.25 1 d PR . . H4B H 0.9861 0.0883 0.1004 0.087 Uiso 0.25 1 d PR . . O3 O 0.0554(6) 0.9489(13) 0.1413(8) 0.133(5) Uani 0.50 1 d P . . H3A H 0.0571 0.9594 0.0845 0.199 Uiso 0.50 1 d PR . . H3B H 0.1027 0.9652 0.1839 0.199 Uiso 0.50 1 d PR . . O2 O -0.0939(3) 0.9382(4) 0.1901(4) 0.0992(16) Uani 1 1 d . . . H2A H -0.0847 0.9360 0.1293 0.149 Uiso 1 1 d R . . H2C H -0.0672 1.0077 0.2266 0.149 Uiso 1 1 d R . . C1 C 0.5051(5) 0.6394(5) 0.2571(5) 0.0769(18) Uani 1 1 d . . . H1 H 0.5321 0.7036 0.2408 0.092 Uiso 1 1 calc R . . C2 C 0.4235(6) 0.6194(5) 0.2047(6) 0.089(2) Uani 1 1 d . . . H2 H 0.3951 0.6671 0.1511 0.107 Uiso 1 1 calc R . . C3 C 0.3833(4) 0.5273(5) 0.2325(4) 0.0724(16) Uani 1 1 d . . . H3 H 0.3272 0.5149 0.1969 0.087 Uiso 1 1 calc R . . C4 C 0.4220(4) 0.4530(4) 0.3098(4) 0.0585(14) Uani 1 1 d . . . C5 C 0.5066(3) 0.4717(4) 0.3630(4) 0.0565(13) Uani 1 1 d . . . C6 C 0.5489(4) 0.5654(5) 0.3348(5) 0.0676(16) Uani 1 1 d . . . C7 C 0.6335(5) 0.5843(6) 0.3885(6) 0.0798(19) Uani 1 1 d . . . H7 H 0.6612 0.6477 0.3722 0.096 Uiso 1 1 calc R . . C8 C 0.6750(4) 0.5117(6) 0.4636(6) 0.083(2) Uani 1 1 d . . . H8 H 0.7318 0.5228 0.4967 0.100 Uiso 1 1 calc R . . C9 C 0.6337(4) 0.4208(5) 0.4916(5) 0.0692(15) Uani 1 1 d . . . H9 H 0.6632 0.3736 0.5451 0.083 Uiso 1 1 calc R . . C10 C 0.5504(3) 0.3974(4) 0.4433(4) 0.0556(13) Uani 1 1 d . . . C11 C 0.5060(3) 0.3015(4) 0.4727(4) 0.0520(12) Uani 1 1 d . . . C12 C 0.4225(3) 0.2811(4) 0.4193(4) 0.0508(12) Uani 1 1 d . . . C13 C 0.3779(3) 0.3539(4) 0.3371(4) 0.0537(13) Uani 1 1 d . . . C14 C 0.2956(3) 0.3297(5) 0.2866(4) 0.0643(14) Uani 1 1 d . . . H14 H 0.2662 0.3796 0.2349 0.077 Uiso 1 1 calc R . . C15 C 0.2540(4) 0.2334(5) 0.3095(4) 0.0703(16) Uani 1 1 d . . . H15 H 0.1990 0.2166 0.2713 0.084 Uiso 1 1 calc R . . C16 C 0.2963(3) 0.1629(4) 0.3904(4) 0.0615(14) Uani 1 1 d . . . C17 C 0.3799(3) 0.1841(4) 0.4466(4) 0.0536(13) Uani 1 1 d . . . C18 C 0.4228(4) 0.1140(4) 0.5271(4) 0.0614(14) Uani 1 1 d . . . H18 H 0.3957 0.0509 0.5448 0.074 Uiso 1 1 calc R . . C19 C 0.5034(4) 0.1367(5) 0.5797(4) 0.0681(15) Uani 1 1 d . . . H19 H 0.5315 0.0906 0.6345 0.082 Uiso 1 1 calc R . . C20 C 0.5447(4) 0.2301(5) 0.5515(4) 0.0654(15) Uani 1 1 d . . . H20 H 0.6005 0.2440 0.5879 0.078 Uiso 1 1 calc R . . C21 C 0.2463(3) -0.0420(5) 0.3577(4) 0.0647(15) Uani 1 1 d . . . C22 C 0.2709(4) -0.0468(5) 0.2794(5) 0.0775(17) Uani 1 1 d . . . H22 H 0.2947 0.0206 0.2625 0.093 Uiso 1 1 calc R . . C23 C 0.2614(5) -0.1496(6) 0.2247(6) 0.102(2) Uani 1 1 d . . . H23 H 0.2787 -0.1500 0.1714 0.123 Uiso 1 1 calc R . . C24 C 0.2278(6) -0.2496(7) 0.2461(6) 0.103(2) Uani 1 1 d . . . H24 H 0.2222 -0.3185 0.2084 0.124 Uiso 1 1 calc R . . C25 C 0.2013(5) -0.2488(6) 0.3260(5) 0.089(2) Uani 1 1 d . . . H25 H 0.1768 -0.3169 0.3409 0.107 Uiso 1 1 calc R . . C26 C 0.2116(4) -0.1454(5) 0.3832(4) 0.0689(15) Uani 1 1 d . . . C27 C 0.1670(4) -0.0041(6) 0.5022(5) 0.0745(17) Uani 1 1 d . . . C28 C 0.1138(4) 0.0219(8) 0.5505(5) 0.088(2) Uani 1 1 d . . . H28 H 0.0878 -0.0409 0.5703 0.105 Uiso 1 1 calc R . . C29 C 0.0976(5) 0.1391(8) 0.5709(6) 0.100(2) Uani 1 1 d . . . H29 H 0.0613 0.1562 0.6033 0.120 Uiso 1 1 calc R . . C30 C 0.1380(5) 0.2287(7) 0.5406(5) 0.090(2) Uani 1 1 d . . . H30 H 0.1300 0.3082 0.5543 0.109 Uiso 1 1 calc R . . C31 C 0.1905(4) 0.2027(6) 0.4901(5) 0.0744(16) Uani 1 1 d . . . H31 H 0.2168 0.2653 0.4705 0.089 Uiso 1 1 calc R . . C32 C 0.2044(3) 0.0880(5) 0.4685(4) 0.0617(14) Uani 1 1 d . . . N1 N 0.2555(3) 0.0619(4) 0.4151(4) 0.0658(13) Uani 1 1 d . . . O1 O 0.0212(3) 1.1162(5) 0.2688(5) 0.147(3) Uani 1 1 d . . . H1A H 0.0348 1.1977 0.2592 0.221 Uiso 1 1 d R . . H1C H 0.0496 1.0938 0.3357 0.221 Uiso 1 1 d R . . S1 S 0.19158(13) -0.15529(15) 0.49049(15) 0.0921(7) Uani 1 1 d . . . 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 O4 0.059(3) 0.058(3) 0.058(3) 0.0004(10) 0.0217(15) 0.0009(10) O3 0.074(5) 0.228(13) 0.115(9) 0.047(8) 0.058(6) 0.051(7) O2 0.113(3) 0.069(3) 0.117(4) -0.002(3) 0.043(3) -0.048(2) C1 0.124(5) 0.051(3) 0.075(5) 0.003(3) 0.059(4) -0.017(3) C2 0.143(7) 0.059(4) 0.079(5) 0.008(3) 0.056(5) -0.007(4) C3 0.109(4) 0.054(3) 0.060(4) 0.006(3) 0.038(3) -0.003(3) C4 0.091(4) 0.044(3) 0.053(3) -0.006(2) 0.041(3) -0.001(2) C5 0.083(3) 0.046(3) 0.054(3) -0.012(2) 0.041(3) -0.007(2) C6 0.099(4) 0.056(3) 0.065(4) -0.019(3) 0.051(3) -0.021(3) C7 0.107(5) 0.063(4) 0.091(5) -0.019(4) 0.061(4) -0.027(3) C8 0.088(4) 0.074(4) 0.104(6) -0.027(4) 0.053(4) -0.029(3) C9 0.087(4) 0.056(3) 0.071(4) -0.008(3) 0.035(3) -0.007(3) C10 0.075(3) 0.045(3) 0.056(3) -0.012(2) 0.034(3) -0.005(2) C11 0.067(3) 0.042(2) 0.050(3) -0.007(2) 0.025(2) -0.002(2) C12 0.071(3) 0.038(2) 0.049(3) -0.004(2) 0.028(2) -0.003(2) C13 0.075(3) 0.038(2) 0.055(3) -0.004(2) 0.031(3) -0.001(2) C14 0.072(3) 0.054(3) 0.066(4) 0.005(3) 0.023(3) 0.003(2) C15 0.072(3) 0.070(4) 0.070(4) 0.009(3) 0.026(3) -0.004(3) C16 0.070(3) 0.052(3) 0.067(4) 0.002(3) 0.030(3) -0.010(2) C17 0.070(3) 0.045(3) 0.050(3) -0.005(2) 0.026(3) -0.002(2) C18 0.083(4) 0.045(3) 0.061(4) 0.004(3) 0.031(3) -0.009(2) C19 0.076(4) 0.061(3) 0.061(4) 0.008(3) 0.017(3) -0.008(3) C20 0.072(3) 0.063(3) 0.056(4) -0.002(3) 0.017(3) -0.006(3) C21 0.073(3) 0.062(3) 0.057(4) 0.002(3) 0.021(3) -0.008(3) C22 0.111(5) 0.062(4) 0.070(4) -0.001(3) 0.044(4) 0.000(3) C23 0.160(7) 0.080(5) 0.077(5) -0.004(4) 0.056(5) -0.008(5) C24 0.159(7) 0.080(5) 0.079(5) -0.017(4) 0.052(5) -0.011(5) C25 0.112(5) 0.060(4) 0.082(5) -0.003(3) 0.019(4) -0.026(3) C26 0.083(4) 0.057(3) 0.062(4) 0.001(3) 0.019(3) -0.010(3) C27 0.076(3) 0.087(4) 0.058(4) 0.000(3) 0.022(3) -0.021(3) C28 0.081(4) 0.114(6) 0.080(5) 0.005(4) 0.043(4) -0.019(4) C29 0.095(5) 0.125(6) 0.095(6) -0.011(5) 0.051(4) -0.014(4) C30 0.103(5) 0.091(5) 0.083(5) -0.006(4) 0.039(4) -0.002(4) C31 0.085(4) 0.069(4) 0.071(4) 0.002(3) 0.031(3) -0.005(3) C32 0.065(3) 0.070(3) 0.049(3) -0.004(3) 0.019(3) -0.016(3) N1 0.075(3) 0.060(3) 0.067(3) -0.007(2) 0.031(2) -0.022(2) O1 0.080(3) 0.127(4) 0.169(6) -0.055(4) -0.037(3) -0.022(3) S1 0.1313(15) 0.0721(11) 0.0820(14) 0.0086(9) 0.0492(11) -0.0206(10) _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 O4 H4A 0.8500 . ? O4 H4B 0.8501 . ? O3 H3A 0.8499 . ? O3 H3B 0.8500 . ? O2 H2A 0.9600 . ? O2 H2C 0.9599 . ? C1 C2 1.356(10) . ? C1 C6 1.390(9) . ? C1 H1 0.9300 . ? C2 C3 1.376(8) . ? C2 H2 0.9300 . ? C3 C4 1.369(8) . ? C3 H3 0.9300 . ? C4 C5 1.399(8) . ? C4 C13 1.474(7) . ? C5 C6 1.415(7) . ? C5 C10 1.415(8) . ? C6 C7 1.401(9) . ? C7 C8 1.348(10) . ? C7 H7 0.9300 . ? C8 C9 1.381(8) . ? C8 H8 0.9300 . ? C9 C10 1.377(8) . ? C9 H9 0.9300 . ? C10 C11 1.464(7) . ? C11 C20 1.364(7) . ? C11 C12 1.387(7) . ? C12 C13 1.427(7) . ? C12 C17 1.440(7) . ? C13 C14 1.370(8) . ? C14 C15 1.395(7) . ? C14 H14 0.9300 . ? C15 C16 1.392(8) . ? C15 H15 0.9300 . ? C16 C17 1.399(8) . ? C16 N1 1.439(6) . ? C17 C18 1.388(7) . ? C18 C19 1.348(8) . ? C18 H18 0.9300 . ? C19 C20 1.402(8) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.359(8) . ? C21 N1 1.406(7) . ? C21 C26 1.407(7) . ? C22 C23 1.374(9) . ? C22 H22 0.9300 . ? C23 C24 1.343(10) . ? C23 H23 0.9300 . ? C24 C25 1.399(11) . ? C24 H24 0.9300 . ? C25 C26 1.399(8) . ? C25 H25 0.9300 . ? C26 S1 1.729(7) . ? C27 C28 1.373(9) . ? C27 C32 1.391(8) . ? C27 S1 1.760(7) . ? C28 C29 1.390(10) . ? C28 H28 0.9300 . ? C29 C30 1.377(10) . ? C29 H29 0.9300 . ? C30 C31 1.386(9) . ? C30 H30 0.9300 . ? C31 C32 1.358(8) . ? C31 H31 0.9300 . ? C32 N1 1.400(7) . ? O1 H1A 0.9600 . ? O1 H1C 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 H4A O4 H4B 109.5 . . ? H3A O3 H3B 109.5 . . ? H2A O2 H2C 109.5 . . ? C2 C1 C6 121.0(6) . . ? C2 C1 H1 119.5 . . ? C6 C1 H1 119.5 . . ? C1 C2 C3 118.8(7) . . ? C1 C2 H2 120.6 . . ? C3 C2 H2 120.6 . . ? C4 C3 C2 123.3(7) . . ? C4 C3 H3 118.4 . . ? C2 C3 H3 118.4 . . ? C3 C4 C5 118.2(5) . . ? C3 C4 C13 122.2(5) . . ? C5 C4 C13 119.5(5) . . ? C4 C5 C6 119.1(5) . . ? C4 C5 C10 121.0(5) . . ? C6 C5 C10 119.9(5) . . ? C1 C6 C7 121.4(6) . . ? C1 C6 C5 119.5(6) . . ? C7 C6 C5 119.0(6) . . ? C8 C7 C6 120.7(6) . . ? C8 C7 H7 119.7 . . ? C6 C7 H7 119.7 . . ? C7 C8 C9 120.2(6) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C10 C9 C8 122.5(6) . . ? C10 C9 H9 118.8 . . ? C8 C9 H9 118.8 . . ? C9 C10 C5 117.6(5) . . ? C9 C10 C11 122.8(5) . . ? C5 C10 C11 119.6(5) . . ? C20 C11 C12 118.5(5) . . ? C20 C11 C10 121.8(5) . . ? C12 C11 C10 119.7(5) . . ? C11 C12 C13 121.3(4) . . ? C11 C12 C17 119.5(5) . . ? C13 C12 C17 119.2(5) . . ? C14 C13 C12 119.0(5) . . ? C14 C13 C4 122.2(5) . . ? C12 C13 C4 118.8(5) . . ? C13 C14 C15 122.7(5) . . ? C13 C14 H14 118.7 . . ? C15 C14 H14 118.7 . . ? C16 C15 C14 118.9(5) . . ? C16 C15 H15 120.6 . . ? C14 C15 H15 120.6 . . ? C15 C16 C17 121.4(5) . . ? C15 C16 N1 120.2(5) . . ? C17 C16 N1 118.4(5) . . ? C18 C17 C16 121.9(5) . . ? C18 C17 C12 119.4(5) . . ? C16 C17 C12 118.8(5) . . ? C19 C18 C17 120.4(5) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 119.7(5) . . ? C18 C19 H19 120.2 . . ? C20 C19 H19 120.2 . . ? C11 C20 C19 122.5(5) . . ? C11 C20 H20 118.7 . . ? C19 C20 H20 118.7 . . ? C22 C21 N1 122.4(5) . . ? C22 C21 C26 118.7(5) . . ? N1 C21 C26 118.9(5) . . ? C21 C22 C23 121.2(6) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 121.8(7) . . ? C24 C23 H23 119.1 . . ? C22 C23 H23 119.1 . . ? C23 C24 C25 119.1(7) . . ? C23 C24 H24 120.5 . . ? C25 C24 H24 120.5 . . ? C26 C25 C24 119.8(6) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C21 119.4(6) . . ? C25 C26 S1 117.9(5) . . ? C21 C26 S1 122.3(5) . . ? C28 C27 C32 120.3(6) . . ? C28 C27 S1 118.6(5) . . ? C32 C27 S1 121.0(5) . . ? C27 C28 C29 122.0(7) . . ? C27 C28 H28 119.0 . . ? C29 C28 H28 119.0 . . ? C30 C29 C28 116.7(7) . . ? C30 C29 H29 121.7 . . ? C28 C29 H29 121.7 . . ? C29 C30 C31 121.4(7) . . ? C29 C30 H30 119.3 . . ? C31 C30 H30 119.3 . . ? C32 C31 C30 121.5(6) . . ? C32 C31 H31 119.3 . . ? C30 C31 H31 119.3 . . ? C31 C32 C27 118.1(6) . . ? C31 C32 N1 121.5(5) . . ? C27 C32 N1 120.4(5) . . ? C32 N1 C21 123.1(4) . . ? C32 N1 C16 116.0(4) . . ? C21 N1 C16 117.0(5) . . ? H1A O1 H1C 109.5 . . ? C26 S1 C27 99.2(3) . . ? 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 2.9(10) . . . . ? C1 C2 C3 C4 -1.1(10) . . . . ? C2 C3 C4 C5 -0.1(8) . . . . ? C2 C3 C4 C13 -179.1(5) . . . . ? C3 C4 C5 C6 -0.5(7) . . . . ? C13 C4 C5 C6 178.6(4) . . . . ? C3 C4 C5 C10 -179.5(5) . . . . ? C13 C4 C5 C10 -0.5(7) . . . . ? C2 C1 C6 C7 179.1(6) . . . . ? C2 C1 C6 C5 -3.5(9) . . . . ? C4 C5 C6 C1 2.2(7) . . . . ? C10 C5 C6 C1 -178.7(5) . . . . ? C4 C5 C6 C7 179.7(5) . . . . ? C10 C5 C6 C7 -1.3(7) . . . . ? C1 C6 C7 C8 -180.0(6) . . . . ? C5 C6 C7 C8 2.6(9) . . . . ? C6 C7 C8 C9 -3.1(9) . . . . ? C7 C8 C9 C10 2.3(9) . . . . ? C8 C9 C10 C5 -0.9(8) . . . . ? C8 C9 C10 C11 -179.8(5) . . . . ? C4 C5 C10 C9 179.5(5) . . . . ? C6 C5 C10 C9 0.4(7) . . . . ? C4 C5 C10 C11 -1.6(7) . . . . ? C6 C5 C10 C11 179.4(4) . . . . ? C9 C10 C11 C20 1.1(8) . . . . ? C5 C10 C11 C20 -177.7(5) . . . . ? C9 C10 C11 C12 -178.5(5) . . . . ? C5 C10 C11 C12 2.7(7) . . . . ? C20 C11 C12 C13 178.8(5) . . . . ? C10 C11 C12 C13 -1.6(7) . . . . ? C20 C11 C12 C17 -1.7(7) . . . . ? C10 C11 C12 C17 178.0(4) . . . . ? C11 C12 C13 C14 179.8(5) . . . . ? C17 C12 C13 C14 0.2(7) . . . . ? C11 C12 C13 C4 -0.5(7) . . . . ? C17 C12 C13 C4 180.0(4) . . . . ? C3 C4 C13 C14 0.3(8) . . . . ? C5 C4 C13 C14 -178.7(5) . . . . ? C3 C4 C13 C12 -179.4(5) . . . . ? C5 C4 C13 C12 1.6(7) . . . . ? C12 C13 C14 C15 -2.8(8) . . . . ? C4 C13 C14 C15 177.5(5) . . . . ? C13 C14 C15 C16 3.9(9) . . . . ? C14 C15 C16 C17 -2.3(9) . . . . ? C14 C15 C16 N1 -179.2(5) . . . . ? C15 C16 C17 C18 -179.6(5) . . . . ? N1 C16 C17 C18 -2.7(8) . . . . ? C15 C16 C17 C12 -0.1(8) . . . . ? N1 C16 C17 C12 176.8(4) . . . . ? C11 C12 C17 C18 1.2(7) . . . . ? C13 C12 C17 C18 -179.3(5) . . . . ? C11 C12 C17 C16 -178.3(5) . . . . ? C13 C12 C17 C16 1.2(7) . . . . ? C16 C17 C18 C19 179.9(5) . . . . ? C12 C17 C18 C19 0.4(8) . . . . ? C17 C18 C19 C20 -1.5(9) . . . . ? C12 C11 C20 C19 0.6(8) . . . . ? C10 C11 C20 C19 -179.0(5) . . . . ? C18 C19 C20 C11 1.0(9) . . . . ? N1 C21 C22 C23 179.8(6) . . . . ? C26 C21 C22 C23 1.0(10) . . . . ? C21 C22 C23 C24 -0.3(12) . . . . ? C22 C23 C24 C25 0.4(13) . . . . ? C23 C24 C25 C26 -1.3(12) . . . . ? C24 C25 C26 C21 2.0(10) . . . . ? C24 C25 C26 S1 -171.1(6) . . . . ? C22 C21 C26 C25 -1.9(9) . . . . ? N1 C21 C26 C25 179.2(5) . . . . ? C22 C21 C26 S1 170.9(5) . . . . ? N1 C21 C26 S1 -7.9(8) . . . . ? C32 C27 C28 C29 -2.4(10) . . . . ? S1 C27 C28 C29 173.8(6) . . . . ? C27 C28 C29 C30 -0.3(11) . . . . ? C28 C29 C30 C31 1.6(11) . . . . ? C29 C30 C31 C32 -0.1(11) . . . . ? C30 C31 C32 C27 -2.6(9) . . . . ? C30 C31 C32 N1 178.1(6) . . . . ? C28 C27 C32 C31 3.9(9) . . . . ? S1 C27 C32 C31 -172.2(5) . . . . ? C28 C27 C32 N1 -176.9(5) . . . . ? S1 C27 C32 N1 7.0(7) . . . . ? C31 C32 N1 C21 -153.1(5) . . . . ? C27 C32 N1 C21 27.7(8) . . . . ? C31 C32 N1 C16 4.0(8) . . . . ? C27 C32 N1 C16 -175.2(5) . . . . ? C22 C21 N1 C32 153.9(6) . . . . ? C26 C21 N1 C32 -27.3(8) . . . . ? C22 C21 N1 C16 -3.0(8) . . . . ? C26 C21 N1 C16 175.9(5) . . . . ? C15 C16 N1 C32 -82.5(7) . . . . ? C17 C16 N1 C32 100.6(6) . . . . ? C15 C16 N1 C21 76.0(7) . . . . ? C17 C16 N1 C21 -100.9(6) . . . . ? C25 C26 S1 C27 -154.7(5) . . . . ? C21 C26 S1 C27 32.4(6) . . . . ? C28 C27 S1 C26 152.0(5) . . . . ? C32 C27 S1 C26 -31.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 27.23 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.512 _refine_diff_density_min -0.423 _refine_diff_density_rms 0.157