data_publication_text _publ_contact_author_name 'Dale Swenson' _publ_contact_author_email dale-swenson@uiowa.edu loop_ _publ_author_name _publ_author_address 'Horacio F. Olivo' '' 'Efrain Barragan' '' data_oli33 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H26 N2 O2 S2' _chemical_formula_sum 'C21 H26 N2 O2 S2' _chemical_formula_weight 402.56 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 Monoclinic _symmetry_space_group_name_H-M 'P 2(1) ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.2195(11) _cell_length_b 7.1810(7) _cell_length_c 12.8680(13) _cell_angle_alpha 90.00 _cell_angle_beta 92.559(5) _cell_angle_gamma 90.00 _cell_volume 1035.71(18) _cell_formula_units_Z 2 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used 4649 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 428 _exptl_absorpt_coefficient_mu 0.275 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8701 _exptl_absorpt_correction_T_max 0.9369 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor,1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 190(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD phi and omega scans' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27871 _diffrn_reflns_av_R_equivalents 0.0122 _diffrn_reflns_av_sigmaI/netI 0.0223 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.2 _diffrn_reflns_theta_max 27.5 _reflns_number_total 4740 _reflns_number_gt 4606 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Scalepack (Otwinowski & Minor,1997)' _computing_data_reduction 'Denzo, Scalepack (Otwinowski & Minor,1997)' _computing_structure_solution 'SHELXTL v6.1 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXTL v6.1 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL v6.1 (Sheldrick, 1997)' _computing_publication_material 'SHELXTL v6.1 (Sheldrick, 1997)' _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. 6 reflections were omitted from the final cycles of refinement due to beam-stop shadow effefts. ; _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^)+(0.0333P)^2^+0.1526P] 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 riding _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.019(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(4) _refine_ls_number_reflns 4740 _refine_ls_number_parameters 247 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0257 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_ref 0.0644 _refine_ls_wR_factor_gt 0.0638 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.001 _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 0.75566(11) 0.2219(2) 0.59378(9) 0.0295(2) Uani 1 1 d . . . O1 O 0.82718(9) 0.33494(15) 0.62720(7) 0.0392(2) Uani 1 1 d . . . C2 C 0.69688(12) 0.08370(18) 0.66337(10) 0.0319(3) Uani 1 1 d . . . H2A H 0.7369 -0.0386 0.6580 0.038 Uiso 1 1 calc R . . H2B H 0.6123 0.0680 0.6396 0.038 Uiso 1 1 calc R . . C3 C 0.70302(10) 0.14720(16) 0.77686(9) 0.0250(2) Uani 1 1 d . . . H3 H 0.7882 0.1583 0.8026 0.030 Uiso 1 1 calc R . . C4 C 0.63638(12) 0.33090(18) 0.79616(11) 0.0331(3) Uani 1 1 d . . . H4A H 0.6829 0.4103 0.8461 0.040 Uiso 1 1 calc R . . H4B H 0.6227 0.4005 0.7303 0.040 Uiso 1 1 calc R . . C5 C 0.51855(12) 0.27458(18) 0.84052(11) 0.0325(3) Uani 1 1 d . . . H5A H 0.5002 0.3545 0.9004 0.039 Uiso 1 1 calc R . . H5B H 0.4527 0.2854 0.7870 0.039 Uiso 1 1 calc R . . C6 C 0.53488(10) 0.07506(18) 0.87435(9) 0.0271(2) Uani 1 1 d . . . O6 O 0.46536(9) -0.01819(16) 0.92325(8) 0.0416(2) Uani 1 1 d . . . N7 N 0.64040(9) 0.01328(14) 0.84068(8) 0.0259(2) Uani 1 1 d . . . C8 C 0.68005(11) -0.17852(18) 0.85622(11) 0.0313(3) Uani 1 1 d . . . H8A H 0.6630 -0.2500 0.7915 0.038 Uiso 1 1 calc R . . H8B H 0.6343 -0.2359 0.9119 0.038 Uiso 1 1 calc R . . C9 C 0.81082(11) -0.19105(19) 0.88518(9) 0.0297(3) Uani 1 1 d . . . H9 H 0.8432 -0.1079 0.9365 0.036 Uiso 1 1 calc R . . C10 C 0.88368(10) -0.31253(18) 0.84274(10) 0.0290(2) Uani 1 1 d . . . H10 H 0.8496 -0.3932 0.7910 0.035 Uiso 1 1 calc R . . C11 C 1.01238(11) -0.33395(18) 0.86844(10) 0.0286(3) Uani 1 1 d . . . C12 C 1.07122(12) -0.4923(2) 0.83435(11) 0.0349(3) Uani 1 1 d . . . H12 H 1.0274 -0.5873 0.7983 0.042 Uiso 1 1 calc R . . C13 C 1.19367(13) -0.5119(2) 0.85279(12) 0.0413(3) Uani 1 1 d . . . H13 H 1.2326 -0.6212 0.8302 0.050 Uiso 1 1 calc R . . C14 C 1.25892(12) -0.3743(2) 0.90353(11) 0.0405(3) Uani 1 1 d . . . H14 H 1.3428 -0.3873 0.9147 0.049 Uiso 1 1 calc R . . C15 C 1.20182(12) -0.2172(2) 0.93804(11) 0.0397(3) Uani 1 1 d . . . H15 H 1.2466 -0.1221 0.9732 0.048 Uiso 1 1 calc R . . C16 C 1.07916(12) -0.1974(2) 0.92166(10) 0.0352(3) Uani 1 1 d . . . H16 H 1.0405 -0.0900 0.9469 0.042 Uiso 1 1 calc R . . S1' S 0.58089(3) 0.20891(5) 0.32305(3) 0.03788(9) Uani 1 1 d . . . C2' C 0.64577(12) 0.10394(19) 0.43273(10) 0.0312(3) Uani 1 1 d . . . S2' S 0.61964(5) -0.11719(5) 0.45682(3) 0.05136(12) Uani 1 1 d . . . N3' N 0.72008(9) 0.22740(15) 0.48691(8) 0.0268(2) Uani 1 1 d . . . C4' C 0.75507(11) 0.39167(17) 0.42464(9) 0.0278(2) Uani 1 1 d . . . H4' H 0.7718 0.4994 0.4723 0.033 Uiso 1 1 calc R . . C5' C 0.64404(13) 0.4340(2) 0.35540(13) 0.0410(3) Uani 1 1 d . . . H5A' H 0.6657 0.5013 0.2918 0.049 Uiso 1 1 calc R . . H5B' H 0.5868 0.5107 0.3931 0.049 Uiso 1 1 calc R . . C6' C 0.86468(11) 0.35568(19) 0.35989(9) 0.0302(3) Uani 1 1 d . . . H6' H 0.8395 0.2742 0.2998 0.036 Uiso 1 1 calc R . . C7' C 0.96551(13) 0.2587(2) 0.42133(12) 0.0431(4) Uani 1 1 d . . . H7'A H 1.0327 0.2390 0.3764 0.065 Uiso 1 1 calc R . . H7'B H 0.9375 0.1382 0.4464 0.065 Uiso 1 1 calc R . . H7'C H 0.9914 0.3362 0.4808 0.065 Uiso 1 1 calc R . . C8' C 0.90878(16) 0.5399(2) 0.31679(12) 0.0465(4) Uani 1 1 d . . . H8'A H 0.9315 0.6235 0.3745 0.070 Uiso 1 1 calc R . . H8'B H 0.8450 0.5975 0.2733 0.070 Uiso 1 1 calc R . . H8'C H 0.9781 0.5171 0.2749 0.070 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 C1 0.0319(6) 0.0317(6) 0.0251(5) -0.0016(5) 0.0053(4) -0.0034(5) O1 0.0427(5) 0.0465(6) 0.0283(4) -0.0028(4) 0.0016(4) -0.0195(5) C2 0.0384(7) 0.0303(6) 0.0273(6) -0.0024(5) 0.0052(5) -0.0093(5) C3 0.0242(5) 0.0253(6) 0.0255(5) 0.0021(4) 0.0018(4) -0.0018(4) C4 0.0396(7) 0.0253(6) 0.0347(6) 0.0031(5) 0.0042(5) 0.0033(5) C5 0.0320(6) 0.0296(7) 0.0360(7) -0.0034(5) 0.0029(5) 0.0072(5) C6 0.0248(5) 0.0327(6) 0.0237(5) -0.0007(5) 0.0002(4) 0.0017(5) O6 0.0303(5) 0.0451(6) 0.0504(6) 0.0094(5) 0.0129(4) -0.0002(4) N7 0.0248(5) 0.0258(5) 0.0274(5) 0.0051(4) 0.0031(4) 0.0025(4) C8 0.0290(6) 0.0262(6) 0.0387(7) 0.0062(5) 0.0029(5) 0.0031(5) C9 0.0307(6) 0.0295(6) 0.0286(6) 0.0033(5) 0.0001(5) 0.0054(5) C10 0.0282(6) 0.0278(6) 0.0313(6) 0.0011(5) 0.0028(5) -0.0011(5) C11 0.0272(5) 0.0315(6) 0.0273(6) 0.0026(5) 0.0050(5) 0.0020(5) C12 0.0336(7) 0.0324(7) 0.0391(7) 0.0008(5) 0.0058(5) 0.0025(5) C13 0.0360(7) 0.0446(8) 0.0438(8) 0.0057(7) 0.0094(6) 0.0123(6) C14 0.0285(6) 0.0614(9) 0.0316(7) 0.0101(7) 0.0010(5) 0.0056(6) C15 0.0335(7) 0.0543(9) 0.0308(6) -0.0023(6) -0.0025(5) -0.0042(6) C16 0.0347(6) 0.0401(7) 0.0309(6) -0.0043(6) 0.0037(5) 0.0022(6) S1' 0.03453(16) 0.03997(18) 0.03834(18) -0.00468(15) -0.00727(12) -0.00183(14) C2' 0.0357(6) 0.0302(6) 0.0281(6) -0.0074(5) 0.0056(5) -0.0052(5) S2' 0.0861(3) 0.03096(18) 0.03685(18) -0.00635(15) 0.00085(18) -0.02184(19) N3' 0.0316(5) 0.0244(5) 0.0245(5) -0.0036(4) 0.0035(4) -0.0040(4) C4' 0.0340(6) 0.0214(5) 0.0280(5) 0.0009(5) 0.0001(5) -0.0013(5) C5' 0.0396(7) 0.0287(7) 0.0535(9) 0.0008(6) -0.0097(6) 0.0031(5) C6' 0.0332(6) 0.0339(7) 0.0237(5) 0.0002(5) 0.0013(5) -0.0061(5) C7' 0.0336(7) 0.0562(10) 0.0396(7) 0.0036(6) 0.0026(6) 0.0058(6) C8' 0.0587(9) 0.0442(9) 0.0365(7) 0.0055(6) 0.0021(7) -0.0193(7) _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 O1 1.2068(16) . yes C1 N3' 1.4153(15) . yes C1 C2 1.5083(17) . yes C2 C3 1.5286(16) . yes C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N7 1.4644(14) . yes C3 C4 1.5419(17) . yes C3 H3 1.0000 . ? C4 C5 1.5180(19) . yes C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.5063(17) . yes C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 O6 1.2233(16) . yes C6 N7 1.3535(15) . yes N7 C8 1.4584(17) . yes C8 C9 1.5002(17) . yes C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.3294(17) . yes C9 H9 0.9500 . ? C10 C11 1.4749(17) . yes C10 H10 0.9500 . ? C11 C16 1.3949(19) . yes C11 C12 1.3953(18) . yes C12 C13 1.3908(19) . yes C12 H12 0.9500 . ? C13 C14 1.377(2) . yes C13 H13 0.9500 . ? C14 C15 1.380(2) . yes C14 H14 0.9500 . ? C15 C16 1.390(2) . yes C15 H15 0.9500 . ? C16 H16 0.9500 . ? S1' C2' 1.7315(14) . yes S1' C5' 1.8061(15) . yes C2' N3' 1.3840(16) . yes C2' S2' 1.6467(14) . yes N3' C4' 1.4885(15) . yes C4' C5' 1.5294(18) . yes C4' C6' 1.5377(17) . yes C4' H4' 1.0000 . ? C5' H5A' 0.9900 . ? C5' H5B' 0.9900 . ? C6' C7' 1.520(2) . yes C6' C8' 1.5255(19) . yes C6' H6' 1.0000 . ? C7' H7'A 0.9800 . ? C7' H7'B 0.9800 . ? C7' H7'C 0.9800 . ? C8' H8'A 0.9800 . ? C8' H8'B 0.9800 . ? C8' H8'C 0.9800 . ? 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 O1 C1 N3' 118.80(11) . . yes O1 C1 C2 122.17(11) . . yes N3' C1 C2 118.90(11) . . yes C1 C2 C3 111.63(10) . . yes C1 C2 H2A 109.3 . . ? C3 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? C3 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? N7 C3 C2 109.73(10) . . yes N7 C3 C4 102.90(9) . . yes C2 C3 C4 114.06(10) . . yes N7 C3 H3 110.0 . . ? C2 C3 H3 110.0 . . ? C4 C3 H3 110.0 . . ? C5 C4 C3 105.63(10) . . yes C5 C4 H4A 110.6 . . ? C3 C4 H4A 110.6 . . ? C5 C4 H4B 110.6 . . ? C3 C4 H4B 110.6 . . ? H4A C4 H4B 108.7 . . ? C6 C5 C4 105.38(10) . . yes C6 C5 H5A 110.7 . . ? C4 C5 H5A 110.7 . . ? C6 C5 H5B 110.7 . . ? C4 C5 H5B 110.7 . . ? H5A C5 H5B 108.8 . . ? O6 C6 N7 124.90(12) . . yes O6 C6 C5 126.67(12) . . yes N7 C6 C5 108.43(11) . . yes C6 N7 C8 122.10(10) . . yes C6 N7 C3 114.38(10) . . yes C8 N7 C3 123.10(10) . . yes N7 C8 C9 112.31(11) . . yes N7 C8 H8A 109.1 . . ? C9 C8 H8A 109.1 . . ? N7 C8 H8B 109.1 . . ? C9 C8 H8B 109.1 . . ? H8A C8 H8B 107.9 . . ? C10 C9 C8 123.35(12) . . yes C10 C9 H9 118.3 . . ? C8 C9 H9 118.3 . . ? C9 C10 C11 126.17(12) . . yes C9 C10 H10 116.9 . . ? C11 C10 H10 116.9 . . ? C16 C11 C12 118.40(12) . . yes C16 C11 C10 122.40(11) . . yes C12 C11 C10 119.13(12) . . yes C13 C12 C11 120.43(13) . . yes C13 C12 H12 119.8 . . ? C11 C12 H12 119.8 . . ? C14 C13 C12 120.55(14) . . yes C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 119.64(13) . . yes C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C15 C16 120.34(14) . . yes C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C15 C16 C11 120.61(13) . . yes C15 C16 H16 119.7 . . ? C11 C16 H16 119.7 . . ? C2' S1' C5' 93.18(7) . . yes N3' C2' S2' 129.14(11) . . yes N3' C2' S1' 110.71(9) . . yes S2' C2' S1' 120.09(8) . . yes C2' N3' C1 127.53(11) . . yes C2' N3' C4' 113.82(10) . . yes C1 N3' C4' 118.38(10) . . yes N3' C4' C5' 104.10(10) . . yes N3' C4' C6' 113.27(10) . . yes C5' C4' C6' 111.59(11) . . yes N3' C4' H4' 109.2 . . ? C5' C4' H4' 109.2 . . ? C6' C4' H4' 109.2 . . ? C4' C5' S1' 104.91(9) . . yes C4' C5' H5A' 110.8 . . ? S1' C5' H5A' 110.8 . . ? C4' C5' H5B' 110.8 . . ? S1' C5' H5B' 110.8 . . ? H5A' C5' H5B' 108.8 . . ? C7' C6' C8' 109.91(12) . . yes C7' C6' C4' 112.94(10) . . yes C8' C6' C4' 109.36(12) . . yes C7' C6' H6' 108.2 . . ? C8' C6' H6' 108.2 . . ? C4' C6' H6' 108.2 . . ? C6' C7' H7'A 109.5 . . ? C6' C7' H7'B 109.5 . . ? H7'A C7' H7'B 109.5 . . ? C6' C7' H7'C 109.5 . . ? H7'A C7' H7'C 109.5 . . ? H7'B C7' H7'C 109.5 . . ? C6' C8' H8'A 109.5 . . ? C6' C8' H8'B 109.5 . . ? H8'A C8' H8'B 109.5 . . ? C6' C8' H8'C 109.5 . . ? H8'A C8' H8'C 109.5 . . ? H8'B C8' H8'C 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 C3 20.27(19) . . . . ? N3' C1 C2 C3 -155.52(11) . . . . ? C1 C2 C3 N7 177.50(10) . . . . ? C1 C2 C3 C4 62.67(14) . . . . ? N7 C3 C4 C5 -17.83(13) . . . . ? C2 C3 C4 C5 100.95(12) . . . . ? C3 C4 C5 C6 16.05(14) . . . . ? C4 C5 C6 O6 172.51(13) . . . . ? C4 C5 C6 N7 -8.01(14) . . . . ? O6 C6 N7 C8 2.7(2) . . . . ? C5 C6 N7 C8 -176.79(11) . . . . ? O6 C6 N7 C3 175.45(12) . . . . ? C5 C6 N7 C3 -4.05(14) . . . . ? C2 C3 N7 C6 -107.76(12) . . . . ? C4 C3 N7 C6 14.00(13) . . . . ? C2 C3 N7 C8 64.89(14) . . . . ? C4 C3 N7 C8 -173.34(11) . . . . ? C6 N7 C8 C9 -139.74(11) . . . . ? C3 N7 C8 C9 48.16(16) . . . . ? N7 C8 C9 C10 -134.75(13) . . . . ? C8 C9 C10 C11 -179.17(12) . . . . ? C9 C10 C11 C16 -16.8(2) . . . . ? C9 C10 C11 C12 166.20(13) . . . . ? C16 C11 C12 C13 -0.37(19) . . . . ? C10 C11 C12 C13 176.71(12) . . . . ? C11 C12 C13 C14 -1.0(2) . . . . ? C12 C13 C14 C15 1.2(2) . . . . ? C13 C14 C15 C16 -0.1(2) . . . . ? C14 C15 C16 C11 -1.3(2) . . . . ? C12 C11 C16 C15 1.48(19) . . . . ? C10 C11 C16 C15 -175.50(13) . . . . ? C5' S1' C2' N3' -5.00(10) . . . . ? C5' S1' C2' S2' 177.63(9) . . . . ? S2' C2' N3' C1 -26.73(19) . . . . ? S1' C2' N3' C1 156.20(10) . . . . ? S2' C2' N3' C4' 159.36(10) . . . . ? S1' C2' N3' C4' -17.70(13) . . . . ? O1 C1 N3' C2' 175.48(12) . . . . ? C2 C1 N3' C2' -8.58(19) . . . . ? O1 C1 N3' C4' -10.86(17) . . . . ? C2 C1 N3' C4' 165.08(11) . . . . ? C2' N3' C4' C5' 35.62(13) . . . . ? C1 N3' C4' C5' -138.88(11) . . . . ? C2' N3' C4' C6' -85.78(12) . . . . ? C1 N3' C4' C6' 99.72(12) . . . . ? N3' C4' C5' S1' -36.02(12) . . . . ? C6' C4' C5' S1' 86.49(12) . . . . ? C2' S1' C5' C4' 24.57(11) . . . . ? N3' C4' C6' C7' -45.86(15) . . . . ? C5' C4' C6' C7' -162.95(11) . . . . ? N3' C4' C6' C8' -168.60(11) . . . . ? C5' C4' C6' C8' 74.31(13) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.162 _refine_diff_density_min -0.224 _refine_diff_density_rms 0.030