data_global _audit_creation_method 'APEX2 v2012.4-3' _publ_requested_journal ? _publ_contact_author_name Morsy A. El-Apasery, Saleh M. Al-Mousawi ? _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 Prof_Morsy_Y020_01_05_13 _chemical_formula_moiety ? _chemical_formula_sum 'C24 H24 N6 O S' _chemical_formula_iupac ? _chemical_formula_weight 444.55 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 22.1671(13) _cell_length_b 5.1086(3) _cell_length_c 19.9910(11) _cell_angle_alpha 90 _cell_angle_beta 91.526(5) _cell_angle_gamma 90 _cell_volume 2263.0(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1556 _cell_measurement_theta_min 3.9899 _cell_measurement_theta_max 57.0050 _cell_measurement_temperature 296.(2) _exptl_crystal_description Block _exptl_crystal_colour 'clear light brown' _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 1.500 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS Inc.)' _exptl_absorpt_correction_T_min 0.84 _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 1.54178 _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 8476 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0371 _diffrn_reflns_theta_min 3.99 _diffrn_reflns_theta_max 66.72 _diffrn_reflns_theta_full 66.72 _diffrn_measured_fraction_theta_max 0.961 _diffrn_measured_fraction_theta_full 0.961 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _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. ; _reflns_number_total 3830 _reflns_number_gt 2304 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_gt 0.1626 _refine_ls_wR_factor_ref 0.1940 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_number_reflns 3830 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+0.7115P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.325 _refine_diff_density_min -0.358 _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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'Bruker Instrument Service v2012.4.0.0' _computing_cell_refinement 'SAINT V8.18C (Bruker AXS Inc., 2011)' _computing_data_reduction 'SAINT V8.18C (Bruker AXS Inc., 2011)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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 _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1 0.84076(5) 0.4164(2) 0.05586(5) 0.0892(4) Uani d . 1 . . O O1 0.65700(12) 0.2130(6) 0.15813(13) 0.1024(9) Uani d . 1 . . N N4 0.69192(13) 0.5261(6) 0.22865(14) 0.0786(8) Uani d . 1 . . N N3 0.73160(12) 0.7102(6) 0.25300(13) 0.0755(7) Uani d . 1 . . N N2 0.82285(12) 0.9345(6) 0.24474(14) 0.0750(8) Uani d . 1 . . N N1 0.81092(13) 1.0391(6) 0.29757(15) 0.0857(9) Uani d . 1 . . N N6 0.68808(15) -0.2256(6) -0.00255(15) 0.0910(9) Uani d . 1 . . C C23 0.7145(2) -0.2653(12) -0.0665(2) 0.1319(17) Uani d . 1 . . H H23A 0.691 -0.1757 -0.1004 0.198 Uiso calc R 1 . . H H23B 0.7154 -0.4491 -0.0764 0.198 Uiso calc R 1 . . H H23C 0.755 -0.1976 -0.0655 0.198 Uiso calc R 1 . . C C21 0.4861(2) 0.4802(14) 0.3967(2) 0.158(2) Uani d . 1 . . H H21A 0.4741 0.6556 0.4073 0.237 Uiso calc R 1 . . H H21B 0.4976 0.3894 0.4371 0.237 Uiso calc R 1 . . H H21C 0.4531 0.3905 0.3749 0.237 Uiso calc R 1 . . C C18 0.53983(19) 0.4885(12) 0.3501(2) 0.1041(14) Uani d . 1 . . C C17 0.5854(2) 0.3089(12) 0.3550(2) 0.1315(19) Uani d . 1 . . H H17 0.5832 0.1782 0.3872 0.158 Uiso calc R 1 . . C C16 0.6346(2) 0.3138(10) 0.3139(2) 0.1166(15) Uani d . 1 . . H H16 0.6643 0.1857 0.3178 0.14 Uiso calc R 1 . . C C15 0.63911(16) 0.5053(7) 0.26828(16) 0.0760(9) Uani d . 1 . . C C8 0.78103(15) 0.7440(7) 0.22091(16) 0.0714(9) Uani d . 1 . . C C5 0.85330(14) 1.2313(7) 0.32062(16) 0.0718(9) Uani d . 1 . . C C6 0.84378(18) 1.3325(8) 0.38311(19) 0.0962(12) Uani d . 1 . . H H6 0.8108 1.2765 0.4071 0.115 Uiso calc R 1 . . C C7 0.88235(19) 1.5150(8) 0.4105(2) 0.0969(12) Uani d . 1 . . H H7 0.8747 1.5825 0.4526 0.116 Uiso calc R 1 . . C C2 0.93187(17) 1.6006(7) 0.3775(2) 0.0822(10) Uani d . 1 . . C C1 0.97424(19) 1.8004(8) 0.4079(2) 0.1130(14) Uani d . 1 . . H H1A 1.0099 1.7144 0.425 0.169 Uiso calc R 1 . . H H1B 0.9547 1.8892 0.4437 0.169 Uiso calc R 1 . . H H1C 0.9851 1.9251 0.3744 0.169 Uiso calc R 1 . . C C24 0.6362(2) -0.3831(10) 0.0135(2) 0.1122(14) Uani d . 1 . . H H24A 0.6282 -0.3661 0.0602 0.168 Uiso calc R 1 . . H H24B 0.6442 -0.5632 0.0033 0.168 Uiso calc R 1 . . H H24C 0.6017 -0.3246 -0.0125 0.168 Uiso calc R 1 . . C C22 0.70902(19) -0.0500(8) 0.0440(2) 0.0895(11) Uani d . 1 . . H H22 0.6913 -0.0421 0.0856 0.107 Uiso calc R 1 . . N N5 0.75205(16) 0.1012(7) 0.03138(16) 0.0933(9) Uani d . 1 . . C C12 0.77372(18) 0.2872(7) 0.07808(16) 0.0853(11) Uani d . 1 . . C C10 0.84647(16) 0.6254(7) 0.12271(17) 0.0771(9) Uani d . 1 . . C C9 0.79630(15) 0.5983(6) 0.16139(16) 0.0701(8) Uani d . 1 . . C C14 0.69857(17) 0.3658(7) 0.17254(17) 0.0801(10) Uani d . 1 . . C C13 0.75407(15) 0.4047(7) 0.13710(17) 0.0748(9) Uani d . 1 . . C C19 0.5444(2) 0.6733(11) 0.3025(2) 0.1209(16) Uani d . 1 . . H H19 0.5137 0.7961 0.2969 0.145 Uiso calc R 1 . . C C20 0.5941(2) 0.6844(10) 0.2615(2) 0.1050(13) Uani d . 1 . . H H20 0.5965 0.815 0.2292 0.126 Uiso calc R 1 . . C C4 0.90198(15) 1.3180(7) 0.28552(18) 0.0789(9) Uani d . 1 . . H H4 0.909 1.2538 0.2429 0.095 Uiso calc R 1 . . C C3 0.94011(16) 1.5013(8) 0.3145(2) 0.0865(11) Uani d . 1 . . H H3 0.9728 1.5601 0.2904 0.104 Uiso calc R 1 . . C C11 0.90082(16) 0.7927(8) 0.1298(2) 0.0903(11) Uani d . 1 . . H H11A 0.8888 0.973 0.1323 0.135 Uiso calc R 1 . . H H11B 0.9258 0.768 0.0919 0.135 Uiso calc R 1 . . H H11C 0.923 0.7457 0.1699 0.135 Uiso calc R 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 S1 0.0928(7) 0.0931(7) 0.0818(6) 0.0143(5) 0.0062(5) -0.0047(5) O1 0.0982(19) 0.116(2) 0.0924(18) -0.0277(18) -0.0020(14) -0.0201(16) N4 0.0749(19) 0.0875(19) 0.0734(17) -0.0090(16) 0.0018(14) -0.0028(16) N3 0.0708(18) 0.0810(18) 0.0741(17) -0.0085(16) -0.0069(14) -0.0054(14) N2 0.0735(18) 0.0812(19) 0.0701(17) -0.0013(15) -0.0027(14) -0.0060(15) N1 0.082(2) 0.094(2) 0.082(2) -0.0173(17) 0.0086(16) -0.0119(17) N6 0.102(2) 0.087(2) 0.083(2) 0.0112(19) -0.0101(17) -0.0176(17) C23 0.147(4) 0.162(5) 0.087(3) -0.016(4) 0.008(3) -0.018(3) C21 0.096(3) 0.272(8) 0.107(4) -0.027(4) 0.014(3) 0.017(4) C18 0.075(3) 0.157(4) 0.079(3) -0.028(3) -0.003(2) 0.006(3) C17 0.114(4) 0.172(5) 0.109(3) -0.007(4) 0.011(3) 0.059(4) C16 0.096(3) 0.137(4) 0.117(3) 0.009(3) 0.014(3) 0.046(3) C15 0.074(2) 0.084(2) 0.070(2) -0.009(2) -0.0115(17) 0.0054(18) C8 0.066(2) 0.077(2) 0.071(2) 0.0024(18) -0.0030(16) 0.0052(17) C5 0.065(2) 0.075(2) 0.075(2) -0.0067(18) 0.0038(16) -0.0011(17) C6 0.100(3) 0.102(3) 0.088(3) -0.028(2) 0.025(2) -0.015(2) C7 0.108(3) 0.096(3) 0.088(3) -0.024(3) 0.014(2) -0.022(2) C2 0.076(2) 0.068(2) 0.103(3) -0.0014(19) -0.006(2) 0.000(2) C1 0.102(3) 0.088(3) 0.148(4) -0.022(3) -0.014(3) -0.015(3) C24 0.097(3) 0.120(4) 0.119(3) 0.000(3) -0.001(3) -0.024(3) C22 0.084(3) 0.096(3) 0.088(3) 0.012(2) -0.009(2) 0.009(2) N5 0.094(2) 0.104(2) 0.082(2) 0.011(2) 0.0004(17) 0.0020(18) C12 0.119(3) 0.074(2) 0.061(2) 0.025(2) -0.0156(19) -0.0076(17) C10 0.080(2) 0.079(2) 0.072(2) 0.0128(19) 0.0007(18) 0.0019(17) C9 0.076(2) 0.070(2) 0.0646(19) 0.0057(18) -0.0090(16) 0.0052(16) C14 0.091(3) 0.080(2) 0.068(2) -0.004(2) -0.0172(19) -0.0034(18) C13 0.074(2) 0.079(2) 0.071(2) 0.0046(19) -0.0054(17) 0.0108(17) C19 0.092(3) 0.157(5) 0.114(3) 0.021(3) 0.007(3) 0.023(3) C20 0.099(3) 0.122(3) 0.095(3) 0.010(3) 0.013(2) 0.024(3) C4 0.070(2) 0.090(2) 0.077(2) -0.006(2) 0.0081(17) -0.0016(19) C3 0.067(2) 0.088(2) 0.105(3) -0.013(2) 0.008(2) 0.007(2) C11 0.080(2) 0.091(3) 0.100(3) 0.004(2) 0.012(2) 0.002(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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C12 . 1.696(4) ? S1 C10 . 1.713(4) ? O1 C14 . 1.236(4) ? N4 N3 . 1.368(4) ? N4 C14 . 1.400(4) ? N4 C15 . 1.435(4) ? N3 C8 . 1.296(4) ? N2 N1 . 1.219(4) ? N2 C8 . 1.418(4) ? N1 C5 . 1.427(4) ? N6 C22 . 1.365(5) ? N6 C23 . 1.435(5) ? N6 C24 . 1.446(5) ? C23 H23A . 0.96 ? C23 H23B . 0.96 ? C23 H23C . 0.96 ? C21 C18 . 1.531(6) ? C21 H21A . 0.96 ? C21 H21B . 0.96 ? C21 H21C . 0.96 ? C18 C19 . 1.346(6) ? C18 C17 . 1.366(7) ? C17 C16 . 1.384(6) ? C17 H17 . 0.93 ? C16 C15 . 1.342(5) ? C16 H16 . 0.93 ? C15 C20 . 1.358(5) ? C8 C9 . 1.451(4) ? C5 C6 . 1.374(5) ? C5 C4 . 1.376(4) ? C6 C7 . 1.369(5) ? C6 H6 . 0.93 ? C7 C2 . 1.367(5) ? C7 H7 . 0.93 ? C2 C3 . 1.375(5) ? C2 C1 . 1.504(5) ? C1 H1A . 0.96 ? C1 H1B . 0.96 ? C1 H1C . 0.96 ? C24 H24A . 0.96 ? C24 H24B . 0.96 ? C24 H24C . 0.96 ? C22 N5 . 1.258(5) ? C22 H22 . 0.93 ? N5 C12 . 1.407(5) ? C12 C13 . 1.404(5) ? C10 C9 . 1.378(5) ? C10 C11 . 1.481(5) ? C9 C13 . 1.437(5) ? C14 C13 . 1.449(5) ? C19 C20 . 1.392(6) ? C19 H19 . 0.93 ? C20 H20 . 0.93 ? C4 C3 . 1.378(5) ? C4 H4 . 0.93 ? C3 H3 . 0.93 ? C11 H11A . 0.96 ? C11 H11B . 0.96 ? C11 H11C . 0.96 ? 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 C12 S1 C10 . . 94.90(17) ? N3 N4 C14 . . 127.4(3) ? N3 N4 C15 . . 112.4(3) ? C14 N4 C15 . . 120.3(3) ? C8 N3 N4 . . 117.3(3) ? N1 N2 C8 . . 115.9(3) ? N2 N1 C5 . . 115.2(3) ? C22 N6 C23 . . 124.1(4) ? C22 N6 C24 . . 118.2(3) ? C23 N6 C24 . . 117.7(4) ? N6 C23 H23A . . 109.5 ? N6 C23 H23B . . 109.5 ? H23A C23 H23B . . 109.5 ? N6 C23 H23C . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? C18 C21 H21A . . 109.5 ? C18 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C18 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? C19 C18 C17 . . 116.9(4) ? C19 C18 C21 . . 121.6(5) ? C17 C18 C21 . . 121.5(5) ? C18 C17 C16 . . 122.5(4) ? C18 C17 H17 . . 118.7 ? C16 C17 H17 . . 118.7 ? C15 C16 C17 . . 119.4(5) ? C15 C16 H16 . . 120.3 ? C17 C16 H16 . . 120.3 ? C16 C15 C20 . . 119.4(4) ? C16 C15 N4 . . 120.4(4) ? C20 C15 N4 . . 120.2(3) ? N3 C8 N2 . . 118.6(3) ? N3 C8 C9 . . 123.8(3) ? N2 C8 C9 . . 117.6(3) ? C6 C5 C4 . . 119.0(3) ? C6 C5 N1 . . 115.9(3) ? C4 C5 N1 . . 125.1(3) ? C7 C6 C5 . . 120.7(3) ? C7 C6 H6 . . 119.7 ? C5 C6 H6 . . 119.7 ? C2 C7 C6 . . 121.8(4) ? C2 C7 H7 . . 119.1 ? C6 C7 H7 . . 119.1 ? C7 C2 C3 . . 116.8(3) ? C7 C2 C1 . . 121.5(4) ? C3 C2 C1 . . 121.6(4) ? C2 C1 H1A . . 109.5 ? C2 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? C2 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? N6 C24 H24A . . 109.5 ? N6 C24 H24B . . 109.5 ? H24A C24 H24B . . 109.5 ? N6 C24 H24C . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? N5 C22 N6 . . 120.8(4) ? N5 C22 H22 . . 119.6 ? N6 C22 H22 . . 119.6 ? C22 N5 C12 . . 121.9(4) ? C13 C12 N5 . . 137.6(4) ? C13 C12 S1 . . 110.3(3) ? N5 C12 S1 . . 112.0(3) ? C9 C10 C11 . . 132.1(3) ? C9 C10 S1 . . 109.3(3) ? C11 C10 S1 . . 118.6(3) ? C10 C9 C13 . . 114.1(3) ? C10 C9 C8 . . 128.2(3) ? C13 C9 C8 . . 117.8(3) ? O1 C14 N4 . . 117.5(3) ? O1 C14 C13 . . 127.6(3) ? N4 C14 C13 . . 114.9(3) ? C12 C13 C9 . . 111.4(3) ? C12 C13 C14 . . 129.7(4) ? C9 C13 C14 . . 118.9(3) ? C18 C19 C20 . . 121.4(5) ? C18 C19 H19 . . 119.3 ? C20 C19 H19 . . 119.3 ? C15 C20 C19 . . 120.3(4) ? C15 C20 H20 . . 119.9 ? C19 C20 H20 . . 119.9 ? C5 C4 C3 . . 119.0(3) ? C5 C4 H4 . . 120.5 ? C3 C4 H4 . . 120.5 ? C2 C3 C4 . . 122.7(3) ? C2 C3 H3 . . 118.6 ? C4 C3 H3 . . 118.6 ? C10 C11 H11A . . 109.5 ? C10 C11 H11B . . 109.5 ? H11A C11 H11B . . 109.5 ? C10 C11 H11C . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C14 N4 N3 C8 . . . . 0.5(5) ? C15 N4 N3 C8 . . . . 179.8(3) ? C8 N2 N1 C5 . . . . -179.7(3) ? C19 C18 C17 C16 . . . . 0.5(8) ? C21 C18 C17 C16 . . . . -179.4(5) ? C18 C17 C16 C15 . . . . 1.7(8) ? C17 C16 C15 C20 . . . . -2.7(7) ? C17 C16 C15 N4 . . . . 175.2(4) ? N3 N4 C15 C16 . . . . -99.1(4) ? C14 N4 C15 C16 . . . . 80.3(5) ? N3 N4 C15 C20 . . . . 78.8(4) ? C14 N4 C15 C20 . . . . -101.8(4) ? N4 N3 C8 N2 . . . . 179.6(3) ? N4 N3 C8 C9 . . . . -0.1(5) ? N1 N2 C8 N3 . . . . 5.7(5) ? N1 N2 C8 C9 . . . . -174.6(3) ? N2 N1 C5 C6 . . . . -173.9(3) ? N2 N1 C5 C4 . . . . 5.6(5) ? C4 C5 C6 C7 . . . . -0.6(6) ? N1 C5 C6 C7 . . . . 178.9(4) ? C5 C6 C7 C2 . . . . -0.9(7) ? C6 C7 C2 C3 . . . . 2.1(6) ? C6 C7 C2 C1 . . . . -179.8(4) ? C23 N6 C22 N5 . . . . 4.1(6) ? C24 N6 C22 N5 . . . . -176.4(4) ? N6 C22 N5 C12 . . . . 178.8(3) ? C22 N5 C12 C13 . . . . -16.1(7) ? C22 N5 C12 S1 . . . . 167.2(3) ? C10 S1 C12 C13 . . . . 0.6(3) ? C10 S1 C12 N5 . . . . 178.3(3) ? C12 S1 C10 C9 . . . . -1.0(3) ? C12 S1 C10 C11 . . . . 178.4(3) ? C11 C10 C9 C13 . . . . -178.3(3) ? S1 C10 C9 C13 . . . . 1.0(4) ? C11 C10 C9 C8 . . . . 3.6(6) ? S1 C10 C9 C8 . . . . -177.1(3) ? N3 C8 C9 C10 . . . . 177.7(3) ? N2 C8 C9 C10 . . . . -2.0(5) ? N3 C8 C9 C13 . . . . -0.3(5) ? N2 C8 C9 C13 . . . . 179.9(3) ? N3 N4 C14 O1 . . . . -179.1(3) ? C15 N4 C14 O1 . . . . 1.6(5) ? N3 N4 C14 C13 . . . . -0.3(5) ? C15 N4 C14 C13 . . . . -179.6(3) ? N5 C12 C13 C9 . . . . -176.9(4) ? S1 C12 C13 C9 . . . . -0.2(4) ? N5 C12 C13 C14 . . . . 0.1(7) ? S1 C12 C13 C14 . . . . 176.8(3) ? C10 C9 C13 C12 . . . . -0.6(4) ? C8 C9 C13 C12 . . . . 177.8(3) ? C10 C9 C13 C14 . . . . -177.9(3) ? C8 C9 C13 C14 . . . . 0.4(4) ? O1 C14 C13 C12 . . . . 1.7(6) ? N4 C14 C13 C12 . . . . -176.9(3) ? O1 C14 C13 C9 . . . . 178.5(3) ? N4 C14 C13 C9 . . . . -0.2(5) ? C17 C18 C19 C20 . . . . -1.7(8) ? C21 C18 C19 C20 . . . . 178.2(5) ? C16 C15 C20 C19 . . . . 1.6(7) ? N4 C15 C20 C19 . . . . -176.3(4) ? C18 C19 C20 C15 . . . . 0.7(8) ? C6 C5 C4 C3 . . . . 0.8(6) ? N1 C5 C4 C3 . . . . -178.7(3) ? C7 C2 C3 C4 . . . . -1.9(6) ? C1 C2 C3 C4 . . . . 179.9(3) ? C5 C4 C3 C2 . . . . 0.5(6) ?