# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Weijiang He' 'Yuncong Chen' 'Chrengcheng Zhu' 'Zhenghao Yang' 'Jing Li' 'Yang Jiao' 'Junjie Chen' 'Zijian Guo' _publ_contact_author_email heweij69@nju.edu.cn _publ_contact_author_name 'Weijiang He' data_1 _database_code_depnum_ccdc_archive 'CCDC 868264' #TrackingRef '- 2110425A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C11 H13 N3 O S2' _chemical_formula_weight 267.36 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 Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 17.6742(11) _cell_length_b 7.0921(13) _cell_length_c 19.3659(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2427.5(5) _cell_formula_units_Z 8 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2739 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 22.74 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.463 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 0.425 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9508 _exptl_absorpt_correction_T_max 0.9668 _exptl_absorpt_process_details Sadabs;bruker,2000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(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 12993 _diffrn_reflns_av_R_equivalents 0.0651 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 26.00 _reflns_number_total 2590 _reflns_number_gt 1941 _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^)+(0.0700P)^2^+1.9900P] 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 2590 _refine_ls_number_parameters 193 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0768 _refine_ls_R_factor_gt 0.0581 _refine_ls_wR_factor_ref 0.1510 _refine_ls_wR_factor_gt 0.1444 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _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 C1 C 0.8668(2) 0.2500 0.3588(2) 0.0335(9) Uani 1 2 d S . . C3 C 0.7150(2) 0.2500 0.3892(2) 0.0353(10) Uani 1 2 d S . . H3 H 0.6644 0.2500 0.4023 0.042 Uiso 1 2 calc SR . . C4 C 0.8469(2) 0.2500 0.4297(2) 0.0364(10) Uani 1 2 d S . . C5 C 0.7310(2) 0.2500 0.3202(2) 0.0391(10) Uani 1 2 d S . . C6 C 0.8113(2) 0.2500 0.3050(2) 0.0355(10) Uani 1 2 d S . . C7 C 0.7708(3) 0.2500 0.4423(2) 0.0401(10) Uani 1 2 d S . . H7 H 0.7546 0.2500 0.4880 0.048 Uiso 1 2 calc SR . . C11 C 0.9062(2) 0.2500 0.4843(2) 0.0335(9) Uani 1 2 d S . . H11 H 0.9559 0.2500 0.4619 0.040 Uiso 1 2 calc SR . . C12 C 0.6909(3) 0.2500 0.1978(2) 0.0439(12) Uani 1 2 d S . . H12A H 0.7444 0.2500 0.1892 0.066 Uiso 1 2 calc SR . . H12B H 0.6687 0.3605 0.1776 0.066 Uiso 0.50 1 calc PR . . H12C H 0.6687 0.1395 0.1776 0.066 Uiso 0.50 1 calc PR . . C13 C 0.5981(2) 0.2500 0.2887(2) 0.0409(11) Uani 1 2 d S . . H13A H 0.5673 0.2500 0.2479 0.061 Uiso 1 2 d SR . . H13B H 0.5874 0.3605 0.3156 0.061 Uiso 0.50 1 d PR . . H13C H 0.5874 0.1395 0.3156 0.061 Uiso 0.50 1 d PR . . C14 C 0.9597(2) 0.1430(5) 0.60632(17) 0.0455(8) Uani 1 1 d . . . H14A H 0.9427 0.0984 0.6511 0.055 Uiso 1 1 calc R . . H14B H 1.0111 0.0984 0.5995 0.055 Uiso 1 1 calc R . . C15 C 0.3377(2) 0.2500 0.6218(2) 0.0364(10) Uani 1 2 d S . . C18 C 0.3077(2) 0.2500 0.6902(2) 0.0378(10) Uani 1 2 d S . . C19 C 0.1841(3) 0.2500 0.6431(2) 0.0419(11) Uani 1 2 d S . . H19 H 0.1317 0.2500 0.6470 0.050 Uiso 1 2 calc SR . . C20 C 0.2907(3) 0.2500 0.5624(3) 0.0431(11) Uani 1 2 d S . . C22 C 0.2157(3) 0.2500 0.5762(3) 0.0474(12) Uani 1 2 d S . . H22 H 0.1826 0.2500 0.5389 0.057 Uiso 1 2 calc SR . . C23 C 0.3190(3) 0.2500 0.4903(3) 0.0439(11) Uani 1 2 d S . . H23 H 0.2749 0.2500 0.4596 0.053 Uiso 1 2 calc SR . . C25 C 0.2263(3) 0.2500 0.7028(2) 0.0406(11) Uani 1 2 d S . . C26 C 0.1143(3) 0.2500 0.7755(3) 0.0457(12) Uani 1 2 d S . . H26A H 0.1017 0.2500 0.8237 0.069 Uiso 1 2 d SR . . H26B H 0.0937 0.1395 0.7540 0.069 Uiso 0.50 1 d PR . . H26C H 0.0937 0.3605 0.7540 0.069 Uiso 0.50 1 d PR . . C27 C 0.4517(2) 0.1434(5) 0.43223(18) 0.0487(9) Uani 1 1 d . . . H27A H 0.4969 0.1002 0.4559 0.058 Uiso 1 1 calc R . . H27B H 0.4548 0.1002 0.3848 0.058 Uiso 1 1 calc R . . C28 C 0.2379(3) 0.2500 0.8301(2) 0.0409(11) Uani 1 2 d S . . H28A H 0.2911 0.2500 0.8203 0.061 Uiso 1 2 calc SR . . H28B H 0.2252 0.1395 0.8563 0.061 Uiso 0.50 1 calc PR . . H28C H 0.2252 0.3605 0.8563 0.061 Uiso 0.50 1 calc PR . . N1 N 0.6777(2) 0.2500 0.26937(19) 0.0377(9) Uani 1 2 d S . . N2 N 0.8464(2) 0.2500 0.2450(2) 0.0431(9) Uani 1 2 d S . . N3 N 0.9341(2) 0.2500 0.3317(2) 0.0384(9) Uani 1 2 d S . . N4 N 0.1967(2) 0.2500 0.7673(2) 0.0461(10) Uani 1 2 d S . . N5 N 0.3635(2) 0.2500 0.7344(2) 0.0415(9) Uani 1 2 d S . . N6 N 0.4121(2) 0.2500 0.6248(2) 0.0398(9) Uani 1 2 d S . . O1 O 0.92202(18) 0.2500 0.26137(16) 0.0395(7) Uani 1 2 d S . . O2 O 0.42773(17) 0.2500 0.69491(17) 0.0408(7) Uani 1 2 d S . . S1 S 0.90050(6) 0.04565(14) 0.54096(5) 0.0504(3) Uani 1 1 d . . . S2 S 0.37578(5) 0.04106(13) 0.46966(5) 0.0450(3) 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 C1 0.025(2) 0.039(2) 0.037(2) 0.000 -0.0022(17) 0.000 C3 0.0149(19) 0.044(3) 0.047(3) 0.000 0.0006(18) 0.000 C4 0.029(2) 0.044(3) 0.036(2) 0.000 0.0015(18) 0.000 C5 0.025(2) 0.046(3) 0.047(3) 0.000 -0.0032(19) 0.000 C6 0.031(2) 0.042(3) 0.033(2) 0.000 0.0015(18) 0.000 C7 0.037(3) 0.044(3) 0.039(2) 0.000 0.009(2) 0.000 C11 0.029(2) 0.035(2) 0.036(2) 0.000 0.0000(18) 0.000 C12 0.045(3) 0.048(3) 0.038(3) 0.000 -0.019(2) 0.000 C13 0.025(2) 0.055(3) 0.043(3) 0.000 -0.0128(19) 0.000 C14 0.0475(19) 0.046(2) 0.0434(18) -0.0082(15) -0.0168(15) 0.0175(16) C15 0.026(2) 0.044(3) 0.039(2) 0.000 -0.0022(18) 0.000 C18 0.027(2) 0.042(3) 0.045(2) 0.000 -0.0032(19) 0.000 C19 0.025(2) 0.052(3) 0.049(3) 0.000 -0.002(2) 0.000 C20 0.038(3) 0.045(3) 0.046(3) 0.000 -0.007(2) 0.000 C22 0.033(3) 0.059(3) 0.051(3) 0.000 -0.014(2) 0.000 C23 0.046(3) 0.041(3) 0.045(3) 0.000 -0.009(2) 0.000 C25 0.033(2) 0.044(3) 0.045(3) 0.000 0.0038(19) 0.000 C26 0.047(3) 0.046(3) 0.044(3) 0.000 0.010(2) 0.000 C27 0.052(2) 0.048(2) 0.0464(19) 0.0248(16) 0.0170(16) 0.0181(17) C28 0.039(3) 0.045(3) 0.039(3) 0.000 0.014(2) 0.000 N1 0.0289(19) 0.044(2) 0.040(2) 0.000 -0.0151(16) 0.000 N2 0.039(2) 0.047(2) 0.043(2) 0.000 0.0004(18) 0.000 N3 0.0275(19) 0.044(2) 0.043(2) 0.000 0.0055(16) 0.000 N4 0.043(2) 0.043(2) 0.052(2) 0.000 0.0129(19) 0.000 N5 0.034(2) 0.047(2) 0.043(2) 0.000 -0.0033(17) 0.000 N6 0.032(2) 0.041(2) 0.047(2) 0.000 -0.0030(17) 0.000 O1 0.0361(18) 0.0413(18) 0.0410(18) 0.000 0.0082(14) 0.000 O2 0.0260(16) 0.0433(18) 0.0529(19) 0.000 -0.0097(14) 0.000 S1 0.0551(6) 0.0531(6) 0.0432(5) 0.0071(4) -0.0118(4) -0.0041(4) S2 0.0428(5) 0.0440(5) 0.0483(5) -0.0191(4) 0.0168(4) -0.0049(4) _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 C1 N3 1.299(6) . ? C1 C4 1.419(6) . ? C1 C6 1.431(6) . ? C3 C5 1.366(7) . ? C3 C7 1.426(6) . ? C3 H3 0.9300 . ? C4 C7 1.366(6) . ? C4 C11 1.489(6) . ? C5 N1 1.362(6) . ? C5 C6 1.449(6) . ? C6 N2 1.316(6) . ? C7 H7 0.9300 . ? C11 S1 1.820(3) 7_565 ? C11 S1 1.820(3) . ? C11 H11 0.9800 . ? C12 N1 1.406(6) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 N1 1.455(6) . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C14 1.518(7) 7_565 ? C14 S1 1.782(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 N6 1.317(6) . ? C15 C20 1.419(6) . ? C15 C18 1.426(6) . ? C18 N5 1.306(6) . ? C18 C25 1.460(6) . ? C19 C25 1.377(7) . ? C19 C22 1.410(7) . ? C19 H19 0.9300 . ? C20 C22 1.353(7) . ? C20 C23 1.483(7) . ? C22 H22 0.9300 . ? C23 S2 1.833(3) 7_565 ? C23 S2 1.833(3) . ? C23 H23 0.9800 . ? C25 N4 1.354(6) . ? C26 N4 1.464(6) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C27 1.512(7) 7_565 ? C27 S2 1.689(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 N4 1.418(6) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? N2 O1 1.374(5) . ? N3 O1 1.378(5) . ? N5 O2 1.368(5) . ? N6 O2 1.385(5) . ? 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 N3 C1 C4 128.2(4) . . ? N3 C1 C6 109.4(4) . . ? C4 C1 C6 122.3(4) . . ? C5 C3 C7 124.2(4) . . ? C5 C3 H3 117.9 . . ? C7 C3 H3 117.9 . . ? C7 C4 C1 114.7(4) . . ? C7 C4 C11 124.4(4) . . ? C1 C4 C11 120.9(4) . . ? N1 C5 C3 124.2(4) . . ? N1 C5 C6 122.1(4) . . ? C3 C5 C6 113.7(4) . . ? N2 C6 C1 108.6(4) . . ? N2 C6 C5 129.8(4) . . ? C1 C6 C5 121.6(4) . . ? C4 C7 C3 123.5(4) . . ? C4 C7 H7 118.2 . . ? C3 C7 H7 118.2 . . ? C4 C11 S1 112.92(19) . 7_565 ? C4 C11 S1 112.92(19) . . ? S1 C11 S1 105.6(2) 7_565 . ? C4 C11 H11 108.4 . . ? S1 C11 H11 108.4 7_565 . ? S1 C11 H11 108.4 . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N1 C13 H13A 109.7 . . ? N1 C13 H13B 109.3 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.3 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C14 C14 S1 112.80(12) 7_565 . ? C14 C14 H14A 109.0 7_565 . ? S1 C14 H14A 109.0 . . ? C14 C14 H14B 109.0 7_565 . ? S1 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? N6 C15 C20 128.3(4) . . ? N6 C15 C18 109.3(4) . . ? C20 C15 C18 122.4(4) . . ? N5 C18 C15 109.2(4) . . ? N5 C18 C25 129.4(5) . . ? C15 C18 C25 121.5(4) . . ? C25 C19 C22 123.9(4) . . ? C25 C19 H19 118.1 . . ? C22 C19 H19 118.1 . . ? C22 C20 C15 114.4(4) . . ? C22 C20 C23 121.1(4) . . ? C15 C20 C23 124.5(4) . . ? C20 C22 C19 124.8(4) . . ? C20 C22 H22 117.6 . . ? C19 C22 H22 117.6 . . ? C20 C23 S2 112.9(2) . 7_565 ? C20 C23 S2 112.9(2) . . ? S2 C23 S2 107.8(3) 7_565 . ? C20 C23 H23 107.6 . . ? S2 C23 H23 107.6 7_565 . ? S2 C23 H23 107.6 . . ? N4 C25 C19 124.5(5) . . ? N4 C25 C18 122.4(4) . . ? C19 C25 C18 113.1(4) . . ? N4 C26 H26A 109.6 . . ? N4 C26 H26B 109.4 . . ? H26A C26 H26B 109.5 . . ? N4 C26 H26C 109.4 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C27 C27 S2 115.44(12) 7_565 . ? C27 C27 H27A 108.4 7_565 . ? S2 C27 H27A 108.4 . . ? C27 C27 H27B 108.4 7_565 . ? S2 C27 H27B 108.4 . . ? H27A C27 H27B 107.5 . . ? N4 C28 H28A 109.5 . . ? N4 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N4 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C5 N1 C12 126.7(4) . . ? C5 N1 C13 118.9(4) . . ? C12 N1 C13 114.5(3) . . ? C6 N2 O1 104.8(4) . . ? C1 N3 O1 104.9(3) . . ? C25 N4 C28 126.4(4) . . ? C25 N4 C26 118.9(4) . . ? C28 N4 C26 114.7(4) . . ? C18 N5 O2 105.1(4) . . ? C15 N6 O2 104.0(4) . . ? N2 O1 N3 112.2(3) . . ? N5 O2 N6 112.5(3) . . ? C14 S1 C11 95.00(18) . . ? C27 S2 C23 100.43(19) . . ? 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 N3 C1 C4 C7 180.0 . . . . ? C6 C1 C4 C7 0.0 . . . . ? N3 C1 C4 C11 0.0 . . . . ? C6 C1 C4 C11 180.0 . . . . ? C7 C3 C5 N1 180.0 . . . . ? C7 C3 C5 C6 0.0 . . . . ? N3 C1 C6 N2 0.0 . . . . ? C4 C1 C6 N2 180.0 . . . . ? N3 C1 C6 C5 180.0 . . . . ? C4 C1 C6 C5 0.0 . . . . ? N1 C5 C6 N2 0.0 . . . . ? C3 C5 C6 N2 180.0 . . . . ? N1 C5 C6 C1 180.0 . . . . ? C3 C5 C6 C1 0.0 . . . . ? C1 C4 C7 C3 0.0 . . . . ? C11 C4 C7 C3 180.0 . . . . ? C5 C3 C7 C4 0.0 . . . . ? C7 C4 C11 S1 -59.8(2) . . . 7_565 ? C1 C4 C11 S1 120.2(2) . . . 7_565 ? C7 C4 C11 S1 59.8(2) . . . . ? C1 C4 C11 S1 -120.2(2) . . . . ? N6 C15 C18 N5 0.000(1) . . . . ? C20 C15 C18 N5 180.0 . . . . ? N6 C15 C18 C25 180.000(1) . . . . ? C20 C15 C18 C25 0.000(1) . . . . ? N6 C15 C20 C22 180.0 . . . . ? C18 C15 C20 C22 0.000(1) . . . . ? N6 C15 C20 C23 0.000(1) . . . . ? C18 C15 C20 C23 180.0 . . . . ? C15 C20 C22 C19 0.000(1) . . . . ? C23 C20 C22 C19 180.0 . . . . ? C25 C19 C22 C20 0.000(1) . . . . ? C22 C20 C23 S2 118.7(2) . . . 7_565 ? C15 C20 C23 S2 -61.3(2) . . . 7_565 ? C22 C20 C23 S2 -118.7(2) . . . . ? C15 C20 C23 S2 61.3(2) . . . . ? C22 C19 C25 N4 180.000(1) . . . . ? C22 C19 C25 C18 0.000(1) . . . . ? N5 C18 C25 N4 0.000(2) . . . . ? C15 C18 C25 N4 180.000(1) . . . . ? N5 C18 C25 C19 180.000(1) . . . . ? C15 C18 C25 C19 0.000(1) . . . . ? C3 C5 N1 C12 180.0 . . . . ? C6 C5 N1 C12 0.0 . . . . ? C3 C5 N1 C13 0.0 . . . . ? C6 C5 N1 C13 180.0 . . . . ? C1 C6 N2 O1 0.0 . . . . ? C5 C6 N2 O1 180.0 . . . . ? C4 C1 N3 O1 180.0 . . . . ? C6 C1 N3 O1 0.0 . . . . ? C19 C25 N4 C28 180.000(1) . . . . ? C18 C25 N4 C28 0.000(2) . . . . ? C19 C25 N4 C26 0.000(1) . . . . ? C18 C25 N4 C26 180.000(1) . . . . ? C15 C18 N5 O2 0.0 . . . . ? C25 C18 N5 O2 180.0 . . . . ? C20 C15 N6 O2 180.0 . . . . ? C18 C15 N6 O2 0.0 . . . . ? C6 N2 O1 N3 0.0 . . . . ? C1 N3 O1 N2 0.0 . . . . ? C18 N5 O2 N6 0.0 . . . . ? C15 N6 O2 N5 0.0 . . . . ? C14 C14 S1 C11 25.33(15) 7_565 . . . ? C4 C11 S1 C14 -164.5(3) . . . . ? S1 C11 S1 C14 -40.7(2) 7_565 . . . ? C27 C27 S2 C23 3.99(19) 7_565 . . . ? C20 C23 S2 C27 -131.6(3) . . . . ? S2 C23 S2 C27 -6.1(3) 7_565 . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.406 _refine_diff_density_min -0.375 _refine_diff_density_rms 0.069