data_q86c _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H27 N3 O5 S' _chemical_formula_weight 421.51 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' _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 9.3311(4) _cell_length_b 10.7524(5) _cell_length_c 10.8992(6) _cell_angle_alpha 116.238(2) _cell_angle_beta 94.799(2) _cell_angle_gamma 96.792(2) _cell_volume 962.57(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7007 _cell_measurement_theta_min 4.58 _cell_measurement_theta_max 69.22 _exptl_crystal_description Rectangular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method ? _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 1.834 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.866 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Bruker MicroStar microfocus rotating anode' _diffrn_radiation_monochromator 'Helios multilayer optics' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10625 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_sigmaI/netI 0.0212 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.58 _diffrn_reflns_theta_max 69.41 _reflns_number_total 3308 _reflns_number_gt 3107 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0506P)^2^+0.3603P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3308 _refine_ls_number_parameters 370 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0834 _refine_ls_wR_factor_gt 0.0822 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _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 S S 0.61493(3) 0.08657(3) 0.22656(3) 0.01471(11) Uani 1 1 d . . . O1 O -0.22347(12) -0.35019(12) -0.12844(12) 0.0319(3) Uani 1 1 d . . . O2 O 0.67943(10) 0.06287(10) 0.33634(10) 0.0191(2) Uani 1 1 d . . . O3 O 0.67407(10) 0.04044(10) 0.09885(10) 0.0193(2) Uani 1 1 d . . . O4 O 0.84998(15) 0.35427(13) 0.59383(12) 0.0367(3) Uani 1 1 d . . . O5 O 0.93324(11) 0.26568(12) 0.39854(12) 0.0283(3) Uani 1 1 d . . . N1 N -0.07843(12) -0.24506(12) 0.07776(12) 0.0183(3) Uani 1 1 d . . . N2 N 0.44617(12) 0.01454(12) 0.18564(12) 0.0158(2) Uani 1 1 d . . . H2N H 0.4050(19) 0.0030(18) 0.1065(19) 0.018(4) Uiso 1 1 d . . . N3 N 0.84500(13) 0.32443(12) 0.47188(13) 0.0197(3) Uani 1 1 d . . . C1 C -0.09885(16) -0.30416(15) -0.06219(15) 0.0215(3) Uani 1 1 d . . . C2 C 0.03186(17) -0.32657(16) -0.13656(15) 0.0225(3) Uani 1 1 d . . . H2A H -0.007(2) -0.3862(19) -0.231(2) 0.025(4) Uiso 1 1 d . . . H2B H 0.0806(19) -0.240(2) -0.1280(18) 0.021(4) Uiso 1 1 d . . . C3 C 0.13933(16) -0.39535(14) -0.08414(15) 0.0199(3) Uani 1 1 d . . . H3A H 0.0842(19) -0.4726(19) -0.0690(18) 0.021(4) Uiso 1 1 d . . . H3B H 0.1979(19) -0.4407(19) -0.1545(19) 0.024(4) Uiso 1 1 d . . . C4 C 0.24537(15) -0.29205(14) 0.04498(15) 0.0181(3) Uani 1 1 d . . . H4A H 0.2965(18) -0.2181(18) 0.0225(17) 0.019(4) Uiso 1 1 d . . . H4B H 0.3179(19) -0.3441(18) 0.0584(17) 0.019(4) Uiso 1 1 d . . . C5 C 0.18463(14) -0.22141(14) 0.18233(14) 0.0156(3) Uani 1 1 d . . . H5 H 0.1532(18) -0.2964(18) 0.2090(17) 0.019(4) Uiso 1 1 d . . . C6 C 0.30882(14) -0.11443(14) 0.29907(14) 0.0161(3) Uani 1 1 d . . . H6 H 0.2728(18) -0.0839(18) 0.3869(19) 0.020(4) Uiso 1 1 d . . . C7 C 0.35208(15) 0.02578(14) 0.29203(14) 0.0158(3) Uani 1 1 d . . . H7 H 0.4117(19) 0.0885(18) 0.3802(19) 0.019(4) Uiso 1 1 d . . . C8 C 0.21724(15) 0.08857(14) 0.27351(15) 0.0170(3) Uani 1 1 d . . . H8A H 0.2444(19) 0.1720(19) 0.2600(18) 0.023(4) Uiso 1 1 d . . . H8B H 0.1793(18) 0.1229(17) 0.3602(18) 0.015(4) Uiso 1 1 d . . . C9 C 0.09851(15) -0.01857(14) 0.15582(15) 0.0167(3) Uani 1 1 d . . . H9A H 0.1330(18) -0.0480(17) 0.0655(18) 0.015(4) Uiso 1 1 d . . . H9B H 0.014(2) 0.0246(19) 0.1514(18) 0.023(4) Uiso 1 1 d . . . C10 C 0.05173(14) -0.14730(14) 0.17979(14) 0.0160(3) Uani 1 1 d . . . C11 C -0.01299(15) -0.09920(15) 0.31739(15) 0.0189(3) Uani 1 1 d . . . H11A H 0.0581(18) -0.0852(17) 0.3943(18) 0.015(4) Uiso 1 1 d . . . H11B H -0.0463(18) -0.0094(19) 0.3377(17) 0.020(4) Uiso 1 1 d . . . C12 C -0.14334(16) -0.21173(16) 0.29093(16) 0.0220(3) Uani 1 1 d . . . H12A H -0.1127(19) -0.290(2) 0.2992(18) 0.023(4) Uiso 1 1 d . . . H12B H -0.212(2) -0.178(2) 0.354(2) 0.029(5) Uiso 1 1 d . . . C13 C -0.20820(15) -0.25362(15) 0.14327(16) 0.0214(3) Uani 1 1 d . . . H13A H -0.2706(19) -0.1870(19) 0.1418(18) 0.023(4) Uiso 1 1 d . . . H13B H -0.2654(18) -0.3489(18) 0.0926(17) 0.017(4) Uiso 1 1 d . . . C14 C 0.44066(16) -0.18106(15) 0.31491(16) 0.0201(3) Uani 1 1 d . . . H14A H 0.492(2) -0.2098(19) 0.234(2) 0.026(4) Uiso 1 1 d . . . H14B H 0.405(2) -0.265(2) 0.326(2) 0.028(5) Uiso 1 1 d . . . H14C H 0.511(2) -0.115(2) 0.396(2) 0.026(5) Uiso 1 1 d . . . C15 C 0.62438(14) 0.27311(14) 0.29657(14) 0.0159(3) Uani 1 1 d . . . C16 C 0.72705(15) 0.36871(15) 0.40942(15) 0.0178(3) Uani 1 1 d . . . C17 C 0.72753(16) 0.51216(15) 0.46738(16) 0.0222(3) Uani 1 1 d . . . H17 H 0.793(2) 0.572(2) 0.544(2) 0.027(5) Uiso 1 1 d . . . C18 C 0.62565(16) 0.56173(15) 0.40799(17) 0.0241(3) Uani 1 1 d . . . H18 H 0.6255(19) 0.658(2) 0.4475(18) 0.024(4) Uiso 1 1 d . . . C19 C 0.52376(16) 0.46844(16) 0.29433(17) 0.0230(3) Uani 1 1 d . . . H19 H 0.453(2) 0.5006(18) 0.2535(18) 0.022(4) Uiso 1 1 d . . . C20 C 0.52245(15) 0.32423(15) 0.23944(15) 0.0190(3) Uani 1 1 d . . . H20 H 0.453(2) 0.2632(19) 0.1669(19) 0.022(4) Uiso 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 S 0.01401(18) 0.01381(18) 0.01548(19) 0.00596(13) 0.00244(12) 0.00225(12) O1 0.0222(6) 0.0345(6) 0.0277(6) 0.0063(5) -0.0063(5) 0.0035(5) O2 0.0176(5) 0.0185(5) 0.0212(5) 0.0094(4) 0.0009(4) 0.0029(4) O3 0.0188(5) 0.0195(5) 0.0179(5) 0.0069(4) 0.0045(4) 0.0026(4) O4 0.0552(8) 0.0352(6) 0.0180(6) 0.0106(5) -0.0018(5) 0.0130(6) O5 0.0185(5) 0.0381(6) 0.0378(7) 0.0241(5) 0.0085(5) 0.0085(5) N1 0.0141(5) 0.0180(6) 0.0204(6) 0.0075(5) 0.0007(5) 0.0007(4) N2 0.0156(6) 0.0160(6) 0.0140(6) 0.0061(4) 0.0014(5) 0.0002(4) N3 0.0195(6) 0.0175(6) 0.0193(6) 0.0083(5) -0.0018(5) -0.0026(5) C1 0.0223(7) 0.0173(7) 0.0220(7) 0.0075(6) -0.0015(6) 0.0020(6) C2 0.0262(7) 0.0209(7) 0.0150(7) 0.0056(6) 0.0001(6) -0.0025(6) C3 0.0233(7) 0.0153(7) 0.0174(7) 0.0040(6) 0.0075(6) 0.0009(6) C4 0.0179(7) 0.0160(7) 0.0187(7) 0.0063(6) 0.0045(6) 0.0028(5) C5 0.0161(6) 0.0144(6) 0.0167(7) 0.0074(5) 0.0035(5) 0.0025(5) C6 0.0163(6) 0.0182(7) 0.0153(7) 0.0087(5) 0.0038(5) 0.0036(5) C7 0.0164(6) 0.0152(6) 0.0138(6) 0.0051(5) 0.0022(5) 0.0018(5) C8 0.0177(7) 0.0144(6) 0.0186(7) 0.0070(5) 0.0041(6) 0.0032(5) C9 0.0167(6) 0.0172(7) 0.0175(7) 0.0087(5) 0.0029(6) 0.0046(5) C10 0.0149(6) 0.0154(6) 0.0154(7) 0.0054(5) 0.0017(5) 0.0015(5) C11 0.0177(7) 0.0193(7) 0.0190(7) 0.0075(6) 0.0054(6) 0.0037(6) C12 0.0203(7) 0.0214(7) 0.0271(8) 0.0120(6) 0.0109(6) 0.0054(6) C13 0.0151(6) 0.0183(7) 0.0293(8) 0.0093(6) 0.0050(6) 0.0027(6) C14 0.0189(7) 0.0207(7) 0.0230(8) 0.0120(6) 0.0023(6) 0.0038(6) C15 0.0157(6) 0.0149(6) 0.0170(7) 0.0069(5) 0.0052(5) 0.0016(5) C16 0.0157(6) 0.0204(7) 0.0183(7) 0.0099(6) 0.0039(5) 0.0022(5) C17 0.0198(7) 0.0181(7) 0.0217(8) 0.0042(6) 0.0019(6) -0.0009(6) C18 0.0223(7) 0.0144(7) 0.0321(9) 0.0075(6) 0.0052(6) 0.0029(6) C19 0.0178(7) 0.0211(7) 0.0318(8) 0.0136(6) 0.0030(6) 0.0045(6) C20 0.0157(6) 0.0188(7) 0.0213(7) 0.0090(6) 0.0012(6) 0.0005(5) _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 S O2 1.4298(10) . ? S O3 1.4390(10) . ? S N2 1.6023(12) . ? S C15 1.7908(13) . ? O1 C1 1.2353(19) . ? O4 N3 1.2168(17) . ? O5 N3 1.2257(17) . ? N1 C1 1.3537(19) . ? N1 C13 1.4700(18) . ? N1 C10 1.5017(17) . ? N2 C7 1.4838(18) . ? N2 H2N 0.864(19) . ? N3 C16 1.4788(17) . ? C1 C2 1.505(2) . ? C2 C3 1.527(2) . ? C2 H2A 0.953(19) . ? C2 H2B 0.948(19) . ? C3 C4 1.5226(19) . ? C3 H3A 1.008(18) . ? C3 H3B 0.963(19) . ? C4 C5 1.5419(19) . ? C4 H4A 1.010(18) . ? C4 H4B 0.969(17) . ? C5 C10 1.5560(18) . ? C5 C6 1.5585(18) . ? C5 H5 0.993(18) . ? C6 C14 1.5293(18) . ? C6 C7 1.5509(18) . ? C6 H6 0.969(18) . ? C7 C8 1.5358(18) . ? C7 H7 0.968(18) . ? C8 C9 1.5342(19) . ? C8 H8A 0.980(19) . ? C8 H8B 0.966(18) . ? C9 C10 1.5397(19) . ? C9 H9A 0.987(18) . ? C9 H9B 0.972(18) . ? C10 C11 1.5559(19) . ? C11 C12 1.520(2) . ? C11 H11A 0.968(17) . ? C11 H11B 0.986(18) . ? C12 C13 1.514(2) . ? C12 H12A 0.955(19) . ? C12 H12B 0.96(2) . ? C13 H13A 0.979(18) . ? C13 H13B 0.980(18) . ? C14 H14A 0.98(2) . ? C14 H14B 0.99(2) . ? C14 H14C 0.980(19) . ? C15 C20 1.386(2) . ? C15 C16 1.393(2) . ? C16 C17 1.384(2) . ? C17 C18 1.389(2) . ? C17 H17 0.91(2) . ? C18 C19 1.387(2) . ? C18 H18 0.928(19) . ? C19 C20 1.392(2) . ? C19 H19 0.945(18) . ? C20 H20 0.914(19) . ? 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 O2 S O3 120.19(6) . . ? O2 S N2 108.76(6) . . ? O3 S N2 106.19(6) . . ? O2 S C15 106.04(6) . . ? O3 S C15 107.09(6) . . ? N2 S C15 108.08(6) . . ? C1 N1 C13 116.81(12) . . ? C1 N1 C10 129.27(12) . . ? C13 N1 C10 112.82(11) . . ? C7 N2 S 121.86(9) . . ? C7 N2 H2N 118.0(12) . . ? S N2 H2N 114.8(12) . . ? O4 N3 O5 125.15(13) . . ? O4 N3 C16 117.19(12) . . ? O5 N3 C16 117.60(12) . . ? O1 C1 N1 120.25(14) . . ? O1 C1 C2 120.19(13) . . ? N1 C1 C2 119.26(13) . . ? C1 C2 C3 112.48(12) . . ? C1 C2 H2A 105.0(11) . . ? C3 C2 H2A 110.5(11) . . ? C1 C2 H2B 110.4(11) . . ? C3 C2 H2B 109.5(10) . . ? H2A C2 H2B 108.7(15) . . ? C4 C3 C2 113.95(12) . . ? C4 C3 H3A 111.1(10) . . ? C2 C3 H3A 109.8(10) . . ? C4 C3 H3B 106.4(10) . . ? C2 C3 H3B 109.3(11) . . ? H3A C3 H3B 105.9(14) . . ? C3 C4 C5 118.23(12) . . ? C3 C4 H4A 106.8(10) . . ? C5 C4 H4A 110.2(10) . . ? C3 C4 H4B 106.3(10) . . ? C5 C4 H4B 107.3(10) . . ? H4A C4 H4B 107.5(14) . . ? C4 C5 C10 116.42(11) . . ? C4 C5 C6 109.99(11) . . ? C10 C5 C6 109.16(10) . . ? C4 C5 H5 107.0(10) . . ? C10 C5 H5 107.3(10) . . ? C6 C5 H5 106.5(10) . . ? C14 C6 C7 112.80(11) . . ? C14 C6 C5 112.70(11) . . ? C7 C6 C5 114.39(11) . . ? C14 C6 H6 104.7(10) . . ? C7 C6 H6 102.7(10) . . ? C5 C6 H6 108.5(10) . . ? N2 C7 C8 110.88(11) . . ? N2 C7 C6 113.68(11) . . ? C8 C7 C6 111.52(11) . . ? N2 C7 H7 105.7(10) . . ? C8 C7 H7 109.6(10) . . ? C6 C7 H7 105.0(10) . . ? C9 C8 C7 112.94(11) . . ? C9 C8 H8A 110.5(10) . . ? C7 C8 H8A 111.1(10) . . ? C9 C8 H8B 109.9(10) . . ? C7 C8 H8B 106.9(9) . . ? H8A C8 H8B 105.1(14) . . ? C8 C9 C10 110.51(11) . . ? C8 C9 H9A 110.7(9) . . ? C10 C9 H9A 110.5(9) . . ? C8 C9 H9B 109.9(10) . . ? C10 C9 H9B 108.8(10) . . ? H9A C9 H9B 106.4(14) . . ? N1 C10 C9 112.06(11) . . ? N1 C10 C11 100.64(10) . . ? C9 C10 C11 109.34(11) . . ? N1 C10 C5 113.19(10) . . ? C9 C10 C5 109.85(11) . . ? C11 C10 C5 111.43(11) . . ? C12 C11 C10 106.46(11) . . ? C12 C11 H11A 111.7(10) . . ? C10 C11 H11A 112.3(10) . . ? C12 C11 H11B 109.6(10) . . ? C10 C11 H11B 107.7(10) . . ? H11A C11 H11B 108.9(14) . . ? C13 C12 C11 102.48(12) . . ? C13 C12 H12A 111.1(11) . . ? C11 C12 H12A 110.9(11) . . ? C13 C12 H12B 111.8(11) . . ? C11 C12 H12B 112.9(11) . . ? H12A C12 H12B 107.6(15) . . ? N1 C13 C12 102.88(11) . . ? N1 C13 H13A 111.6(10) . . ? C12 C13 H13A 109.8(10) . . ? N1 C13 H13B 109.1(10) . . ? C12 C13 H13B 115.2(10) . . ? H13A C13 H13B 108.2(14) . . ? C6 C14 H14A 112.5(11) . . ? C6 C14 H14B 107.8(11) . . ? H14A C14 H14B 108.7(15) . . ? C6 C14 H14C 111.0(11) . . ? H14A C14 H14C 107.5(15) . . ? H14B C14 H14C 109.4(15) . . ? C20 C15 C16 118.69(12) . . ? C20 C15 S 118.79(11) . . ? C16 C15 S 122.48(11) . . ? C17 C16 C15 121.78(13) . . ? C17 C16 N3 115.77(12) . . ? C15 C16 N3 122.42(12) . . ? C16 C17 C18 118.78(14) . . ? C16 C17 H17 120.4(12) . . ? C18 C17 H17 120.9(12) . . ? C19 C18 C17 120.35(13) . . ? C19 C18 H18 121.0(11) . . ? C17 C18 H18 118.7(11) . . ? C18 C19 C20 120.13(14) . . ? C18 C19 H19 121.3(11) . . ? C20 C19 H19 118.6(11) . . ? C15 C20 C19 120.24(13) . . ? C15 C20 H20 120.1(11) . . ? C19 C20 H20 119.7(11) . . ? 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 S N2 C7 42.91(12) . . . . ? O3 S N2 C7 173.58(10) . . . . ? C15 S N2 C7 -71.79(11) . . . . ? C13 N1 C1 O1 6.7(2) . . . . ? C10 N1 C1 O1 -160.28(14) . . . . ? C13 N1 C1 C2 -167.07(12) . . . . ? C10 N1 C1 C2 25.9(2) . . . . ? O1 C1 C2 C3 -126.11(15) . . . . ? N1 C1 C2 C3 47.69(17) . . . . ? C1 C2 C3 C4 -83.53(15) . . . . ? C2 C3 C4 C5 69.39(16) . . . . ? C3 C4 C5 C10 -52.28(17) . . . . ? C3 C4 C5 C6 -177.07(12) . . . . ? C4 C5 C6 C14 -54.67(15) . . . . ? C10 C5 C6 C14 176.46(11) . . . . ? C4 C5 C6 C7 75.93(14) . . . . ? C10 C5 C6 C7 -52.94(15) . . . . ? S N2 C7 C8 123.81(11) . . . . ? S N2 C7 C6 -109.61(12) . . . . ? C14 C6 C7 N2 52.73(16) . . . . ? C5 C6 C7 N2 -77.82(14) . . . . ? C14 C6 C7 C8 178.97(11) . . . . ? C5 C6 C7 C8 48.42(15) . . . . ? N2 C7 C8 C9 78.17(14) . . . . ? C6 C7 C8 C9 -49.60(16) . . . . ? C7 C8 C9 C10 56.91(15) . . . . ? C1 N1 C10 C9 52.67(18) . . . . ? C13 N1 C10 C9 -114.76(12) . . . . ? C1 N1 C10 C11 168.75(13) . . . . ? C13 N1 C10 C11 1.32(14) . . . . ? C1 N1 C10 C5 -72.24(17) . . . . ? C13 N1 C10 C5 120.33(12) . . . . ? C8 C9 C10 N1 172.06(10) . . . . ? C8 C9 C10 C11 61.37(14) . . . . ? C8 C9 C10 C5 -61.20(14) . . . . ? C4 C5 C10 N1 59.29(15) . . . . ? C6 C5 C10 N1 -175.50(11) . . . . ? C4 C5 C10 C9 -66.81(14) . . . . ? C6 C5 C10 C9 58.41(14) . . . . ? C4 C5 C10 C11 171.87(11) . . . . ? C6 C5 C10 C11 -62.92(14) . . . . ? N1 C10 C11 C12 22.15(13) . . . . ? C9 C10 C11 C12 140.25(12) . . . . ? C5 C10 C11 C12 -98.13(13) . . . . ? C10 C11 C12 C13 -37.08(14) . . . . ? C1 N1 C13 C12 166.87(12) . . . . ? C10 N1 C13 C12 -24.01(14) . . . . ? C11 C12 C13 N1 36.36(13) . . . . ? O2 S C15 C20 -153.64(11) . . . . ? O3 S C15 C20 76.87(12) . . . . ? N2 S C15 C20 -37.16(13) . . . . ? O2 S C15 C16 24.02(13) . . . . ? O3 S C15 C16 -105.46(12) . . . . ? N2 S C15 C16 140.50(12) . . . . ? C20 C15 C16 C17 1.5(2) . . . . ? S C15 C16 C17 -176.15(11) . . . . ? C20 C15 C16 N3 -176.39(13) . . . . ? S C15 C16 N3 5.95(19) . . . . ? O4 N3 C16 C17 60.61(17) . . . . ? O5 N3 C16 C17 -116.57(14) . . . . ? O4 N3 C16 C15 -121.36(15) . . . . ? O5 N3 C16 C15 61.45(18) . . . . ? C15 C16 C17 C18 -2.2(2) . . . . ? N3 C16 C17 C18 175.84(13) . . . . ? C16 C17 C18 C19 1.2(2) . . . . ? C17 C18 C19 C20 0.4(2) . . . . ? C16 C15 C20 C19 0.1(2) . . . . ? S C15 C20 C19 177.89(11) . . . . ? C18 C19 C20 C15 -1.1(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2N O3 0.864(19) 2.119(19) 2.9771(16) 172.4(16) 2_655 _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 66.00 _diffrn_measured_fraction_theta_full 0.953 _refine_diff_density_max 0.483 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.044