data_kw510s _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H25 N3 O5' _chemical_formula_sum 'C20 H25 N3 O5' _chemical_formula_weight 387.43 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.961(3) _cell_length_b 9.259(3) _cell_length_c 12.207(4) _cell_angle_alpha 77.131(4) _cell_angle_beta 81.294(4) _cell_angle_gamma 73.893(4) _cell_volume 944.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5623 _cell_measurement_theta_min 3.77 _cell_measurement_theta_max 29.07 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.363 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 412 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.9513 _exptl_absorpt_correction_T_max 0.9805 _exptl_absorpt_process_details 'Sadabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 12530 _diffrn_reflns_av_R_equivalents 0.0263 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.73 _diffrn_reflns_theta_max 29.11 _reflns_number_total 4922 _reflns_number_gt 4233 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0535P)^2^+0.2589P] 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 4922 _refine_ls_number_parameters 256 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0456 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.1064 _refine_ls_wR_factor_gt 0.1014 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 O1 O 0.44806(9) 0.46370(9) 0.39542(6) 0.01876(17) Uani 1 1 d . . . O2 O -0.28564(11) 0.71550(12) 1.12500(7) 0.0318(2) Uani 1 1 d . . . O3 O -0.39206(11) 0.56264(11) 1.07155(8) 0.0334(2) Uani 1 1 d . . . O4 O 0.41437(9) 0.99737(8) 0.31608(6) 0.01711(16) Uani 1 1 d . . . O5 O 0.24456(9) 1.03294(9) 0.46916(7) 0.02094(17) Uani 1 1 d . . . N1 N 0.10856(10) 0.53723(10) 0.58357(7) 0.01430(17) Uani 1 1 d . . . N2 N 0.20902(10) 0.57750(10) 0.48240(7) 0.01374(17) Uani 1 1 d . . . N3 N -0.29694(11) 0.63929(12) 1.05756(8) 0.0229(2) Uani 1 1 d . . . C1 C -0.18789(12) 0.63845(12) 0.95450(9) 0.0181(2) Uani 1 1 d . . . C2 C -0.06078(13) 0.69782(12) 0.94799(9) 0.0186(2) Uani 1 1 d . . . H2 H -0.0472 0.7440 1.0067 0.022 Uiso 1 1 calc R . . C3 C 0.04673(12) 0.68840(12) 0.85346(9) 0.0170(2) Uani 1 1 d . . . H3 H 0.1362 0.7265 0.8484 0.020 Uiso 1 1 calc R . . C4 C 0.02535(11) 0.62384(12) 0.76577(8) 0.0150(2) Uani 1 1 d . . . C5 C -0.10673(12) 0.56866(12) 0.77407(9) 0.0179(2) Uani 1 1 d . . . H5 H -0.1240 0.5274 0.7139 0.022 Uiso 1 1 calc R . . C6 C -0.21346(12) 0.57349(13) 0.86968(9) 0.0194(2) Uani 1 1 d . . . H6 H -0.3017 0.5331 0.8765 0.023 Uiso 1 1 calc R . . C7 C 0.14687(11) 0.61423(12) 0.66556(8) 0.01430(19) Uani 1 1 d . . . H7 H 0.2514 0.5575 0.6919 0.017 Uiso 1 1 calc R . . C8 C 0.15684(12) 0.76918(12) 0.59142(8) 0.0155(2) Uani 1 1 d . . . H8A H 0.0529 0.8429 0.5892 0.019 Uiso 1 1 calc R . . H8B H 0.2294 0.8132 0.6192 0.019 Uiso 1 1 calc R . . C9 C 0.21801(11) 0.72949(11) 0.47620(8) 0.01399(19) Uani 1 1 d . . . C10 C 0.34188(12) 0.45579(11) 0.46878(9) 0.0148(2) Uani 1 1 d . . . C11 C 0.32383(12) 0.32135(12) 0.56060(9) 0.0169(2) Uani 1 1 d . . . H11A H 0.3968 0.3031 0.6184 0.020 Uiso 1 1 calc R . . H11B H 0.3432 0.2273 0.5292 0.020 Uiso 1 1 calc R . . C12 C 0.15582(12) 0.36788(12) 0.61033(9) 0.0165(2) Uani 1 1 d . . . H12A H 0.0884 0.3245 0.5765 0.020 Uiso 1 1 calc R . . H12B H 0.1474 0.3307 0.6930 0.020 Uiso 1 1 calc R . . C13 C 0.27168(11) 0.81521(11) 0.38266(8) 0.01403(19) Uani 1 1 d . . . C14 C 0.30377(11) 0.95884(12) 0.39616(8) 0.0146(2) Uani 1 1 d . . . C15 C 0.45988(12) 1.13336(12) 0.32198(9) 0.0178(2) Uani 1 1 d . . . H15A H 0.5157 1.1155 0.3897 0.021 Uiso 1 1 calc R . . H15B H 0.3667 1.2203 0.3262 0.021 Uiso 1 1 calc R . . C16 C 0.56512(14) 1.16784(14) 0.21651(10) 0.0243(2) Uani 1 1 d . . . H16A H 0.6604 1.0844 0.2162 0.036 Uiso 1 1 calc R . . H16B H 0.5923 1.2639 0.2145 0.036 Uiso 1 1 calc R . . H16C H 0.5111 1.1776 0.1501 0.036 Uiso 1 1 calc R . . C17 C 0.30612(12) 0.77600(12) 0.26640(8) 0.0160(2) Uani 1 1 d . . . H17A H 0.2824 0.6768 0.2696 0.019 Uiso 1 1 calc R . . H17B H 0.4187 0.7641 0.2421 0.019 Uiso 1 1 calc R . . C18 C 0.21044(12) 0.89956(12) 0.17874(9) 0.0172(2) Uani 1 1 d . . . H18 H 0.2174 1.0020 0.1883 0.021 Uiso 1 1 calc R . . C19 C 0.03923(13) 0.89689(14) 0.19727(10) 0.0237(2) Uani 1 1 d . . . H19A H -0.0195 0.9787 0.1423 0.036 Uiso 1 1 calc R . . H19B H -0.0027 0.9126 0.2739 0.036 Uiso 1 1 calc R . . H19C H 0.0297 0.7976 0.1876 0.036 Uiso 1 1 calc R . . C20 C 0.27912(15) 0.87823(16) 0.05968(10) 0.0281(3) Uani 1 1 d . . . H20A H 0.2781 0.7764 0.0498 0.042 Uiso 1 1 calc R . . H20B H 0.3868 0.8881 0.0479 0.042 Uiso 1 1 calc R . . H20C H 0.2167 0.9565 0.0047 0.042 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 O1 0.0185(4) 0.0200(4) 0.0168(4) -0.0047(3) 0.0017(3) -0.0040(3) O2 0.0297(5) 0.0433(6) 0.0202(4) -0.0119(4) 0.0050(3) -0.0049(4) O3 0.0263(4) 0.0406(5) 0.0312(5) -0.0049(4) 0.0103(4) -0.0132(4) O4 0.0180(3) 0.0176(4) 0.0164(4) -0.0040(3) 0.0024(3) -0.0074(3) O5 0.0256(4) 0.0194(4) 0.0188(4) -0.0066(3) 0.0047(3) -0.0085(3) N1 0.0153(4) 0.0158(4) 0.0121(4) -0.0022(3) 0.0008(3) -0.0061(3) N2 0.0142(4) 0.0145(4) 0.0122(4) -0.0016(3) 0.0004(3) -0.0046(3) N3 0.0192(4) 0.0264(5) 0.0166(4) -0.0008(4) 0.0026(3) -0.0001(4) C1 0.0169(5) 0.0177(5) 0.0139(5) 0.0005(4) 0.0022(4) 0.0003(4) C2 0.0208(5) 0.0184(5) 0.0145(5) -0.0029(4) -0.0010(4) -0.0023(4) C3 0.0172(4) 0.0176(5) 0.0160(5) -0.0027(4) -0.0002(4) -0.0051(4) C4 0.0150(4) 0.0146(5) 0.0133(4) -0.0004(4) -0.0003(3) -0.0024(4) C5 0.0167(4) 0.0205(5) 0.0167(5) -0.0040(4) -0.0011(4) -0.0049(4) C6 0.0155(4) 0.0207(5) 0.0199(5) -0.0012(4) 0.0006(4) -0.0044(4) C7 0.0136(4) 0.0173(5) 0.0127(4) -0.0031(4) -0.0009(3) -0.0051(4) C8 0.0178(4) 0.0166(5) 0.0125(4) -0.0033(4) 0.0007(4) -0.0056(4) C9 0.0130(4) 0.0150(5) 0.0142(5) -0.0036(4) -0.0023(3) -0.0027(3) C10 0.0162(4) 0.0148(5) 0.0145(5) -0.0038(4) -0.0029(4) -0.0041(4) C11 0.0186(5) 0.0147(5) 0.0163(5) -0.0022(4) -0.0007(4) -0.0038(4) C12 0.0178(5) 0.0158(5) 0.0165(5) -0.0015(4) -0.0018(4) -0.0065(4) C13 0.0145(4) 0.0143(5) 0.0130(4) -0.0025(4) -0.0019(3) -0.0030(3) C14 0.0143(4) 0.0153(5) 0.0132(4) -0.0004(4) -0.0023(3) -0.0031(4) C15 0.0193(5) 0.0182(5) 0.0175(5) -0.0025(4) -0.0009(4) -0.0084(4) C16 0.0231(5) 0.0284(6) 0.0222(6) -0.0028(5) 0.0027(4) -0.0119(5) C17 0.0191(5) 0.0166(5) 0.0114(4) -0.0021(4) -0.0016(4) -0.0036(4) C18 0.0196(5) 0.0181(5) 0.0134(5) -0.0001(4) -0.0028(4) -0.0053(4) C19 0.0214(5) 0.0268(6) 0.0231(5) -0.0006(4) -0.0063(4) -0.0076(4) C20 0.0321(6) 0.0337(7) 0.0135(5) -0.0003(5) -0.0023(4) -0.0038(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 O1 C10 1.2100(13) . ? O2 N3 1.2286(14) . ? O3 N3 1.2234(15) . ? O4 C14 1.3463(12) . ? O4 C15 1.4461(13) . ? O5 C14 1.2139(13) . ? N1 N2 1.4558(12) . ? N1 C7 1.4783(13) . ? N1 C12 1.4798(14) . ? N2 C10 1.4122(13) . ? N2 C9 1.4163(14) . ? N3 C1 1.4716(14) . ? C1 C2 1.3807(16) . ? C1 C6 1.3827(16) . ? C2 C3 1.3888(14) . ? C2 H2 0.9500 . ? C3 C4 1.3966(15) . ? C3 H3 0.9500 . ? C4 C5 1.3958(15) . ? C4 C7 1.5104(14) . ? C5 C6 1.3930(15) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.5341(15) . ? C7 H7 1.0000 . ? C8 C9 1.5162(14) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C13 1.3442(14) . ? C10 C11 1.5057(15) . ? C11 C12 1.5168(15) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.4840(15) . ? C13 C17 1.5086(14) . ? C15 C16 1.5051(15) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.5418(15) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C20 1.5231(16) . ? C18 C19 1.5229(16) . ? C18 H18 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 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 C14 O4 C15 115.94(8) . . ? N2 N1 C7 103.12(8) . . ? N2 N1 C12 104.26(7) . . ? C7 N1 C12 115.09(8) . . ? C10 N2 C9 122.90(8) . . ? C10 N2 N1 111.39(8) . . ? C9 N2 N1 107.84(7) . . ? O3 N3 O2 123.98(10) . . ? O3 N3 C1 118.06(10) . . ? O2 N3 C1 117.96(10) . . ? C2 C1 C6 122.51(9) . . ? C2 C1 N3 118.61(10) . . ? C6 C1 N3 118.84(10) . . ? C1 C2 C3 118.34(10) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C2 C3 C4 121.01(10) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? C5 C4 C3 118.97(9) . . ? C5 C4 C7 122.07(9) . . ? C3 C4 C7 118.95(9) . . ? C6 C5 C4 120.70(10) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C1 C6 C5 118.42(10) . . ? C1 C6 H6 120.8 . . ? C5 C6 H6 120.8 . . ? N1 C7 C4 111.53(8) . . ? N1 C7 C8 101.30(8) . . ? C4 C7 C8 114.73(8) . . ? N1 C7 H7 109.7 . . ? C4 C7 H7 109.7 . . ? C8 C7 H7 109.7 . . ? C9 C8 C7 103.28(8) . . ? C9 C8 H8A 111.1 . . ? C7 C8 H8A 111.1 . . ? C9 C8 H8B 111.1 . . ? C7 C8 H8B 111.1 . . ? H8A C8 H8B 109.1 . . ? C13 C9 N2 123.72(9) . . ? C13 C9 C8 129.53(9) . . ? N2 C9 C8 106.75(8) . . ? O1 C10 N2 124.29(10) . . ? O1 C10 C11 128.37(9) . . ? N2 C10 C11 107.35(8) . . ? C10 C11 C12 104.12(8) . . ? C10 C11 H11A 110.9 . . ? C12 C11 H11A 110.9 . . ? C10 C11 H11B 110.9 . . ? C12 C11 H11B 110.9 . . ? H11A C11 H11B 109.0 . . ? N1 C12 C11 106.18(8) . . ? N1 C12 H12A 110.5 . . ? C11 C12 H12A 110.5 . . ? N1 C12 H12B 110.5 . . ? C11 C12 H12B 110.5 . . ? H12A C12 H12B 108.7 . . ? C9 C13 C14 116.80(9) . . ? C9 C13 C17 125.76(9) . . ? C14 C13 C17 117.42(9) . . ? O5 C14 O4 122.68(10) . . ? O5 C14 C13 126.85(10) . . ? O4 C14 C13 110.45(8) . . ? O4 C15 C16 106.94(9) . . ? O4 C15 H15A 110.3 . . ? C16 C15 H15A 110.3 . . ? O4 C15 H15B 110.3 . . ? C16 C15 H15B 110.3 . . ? H15A C15 H15B 108.6 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C17 C18 112.28(8) . . ? C13 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C13 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.9 . . ? C20 C18 C19 111.01(10) . . ? C20 C18 C17 110.16(9) . . ? C19 C18 C17 111.14(9) . . ? C20 C18 H18 108.1 . . ? C19 C18 H18 108.1 . . ? C17 C18 H18 108.1 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 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 C7 N1 N2 C10 101.15(9) . . . . ? C12 N1 N2 C10 -19.42(10) . . . . ? C7 N1 N2 C9 -36.49(9) . . . . ? C12 N1 N2 C9 -157.05(8) . . . . ? O3 N3 C1 C2 -166.99(10) . . . . ? O2 N3 C1 C2 12.14(15) . . . . ? O3 N3 C1 C6 10.75(15) . . . . ? O2 N3 C1 C6 -170.11(10) . . . . ? C6 C1 C2 C3 -1.46(16) . . . . ? N3 C1 C2 C3 176.20(9) . . . . ? C1 C2 C3 C4 1.49(16) . . . . ? C2 C3 C4 C5 0.15(16) . . . . ? C2 C3 C4 C7 -179.13(9) . . . . ? C3 C4 C5 C6 -1.91(16) . . . . ? C7 C4 C5 C6 177.35(9) . . . . ? C2 C1 C6 C5 -0.24(16) . . . . ? N3 C1 C6 C5 -177.89(9) . . . . ? C4 C5 C6 C1 1.95(16) . . . . ? N2 N1 C7 C4 164.30(8) . . . . ? C12 N1 C7 C4 -82.84(10) . . . . ? N2 N1 C7 C8 41.79(9) . . . . ? C12 N1 C7 C8 154.65(8) . . . . ? C5 C4 C7 N1 -1.60(13) . . . . ? C3 C4 C7 N1 177.65(9) . . . . ? C5 C4 C7 C8 112.84(11) . . . . ? C3 C4 C7 C8 -67.91(12) . . . . ? N1 C7 C8 C9 -32.49(9) . . . . ? C4 C7 C8 C9 -152.77(8) . . . . ? C10 N2 C9 C13 63.50(14) . . . . ? N1 N2 C9 C13 -164.86(9) . . . . ? C10 N2 C9 C8 -116.65(10) . . . . ? N1 N2 C9 C8 15.00(10) . . . . ? C7 C8 C9 C13 -168.80(10) . . . . ? C7 C8 C9 N2 11.36(10) . . . . ? C9 N2 C10 O1 -44.95(15) . . . . ? N1 N2 C10 O1 -175.14(9) . . . . ? C9 N2 C10 C11 134.94(10) . . . . ? N1 N2 C10 C11 4.75(11) . . . . ? O1 C10 C11 C12 -168.59(10) . . . . ? N2 C10 C11 C12 11.52(11) . . . . ? N2 N1 C12 C11 25.95(10) . . . . ? C7 N1 C12 C11 -86.24(10) . . . . ? C10 C11 C12 N1 -23.25(11) . . . . ? N2 C9 C13 C14 -167.89(9) . . . . ? C8 C9 C13 C14 12.29(16) . . . . ? N2 C9 C13 C17 10.31(16) . . . . ? C8 C9 C13 C17 -169.51(10) . . . . ? C15 O4 C14 O5 0.21(14) . . . . ? C15 O4 C14 C13 -178.20(8) . . . . ? C9 C13 C14 O5 -25.15(15) . . . . ? C17 C13 C14 O5 156.50(10) . . . . ? C9 C13 C14 O4 153.18(9) . . . . ? C17 C13 C14 O4 -25.18(12) . . . . ? C14 O4 C15 C16 -171.82(9) . . . . ? C9 C13 C17 C18 121.46(11) . . . . ? C14 C13 C17 C18 -60.34(12) . . . . ? C13 C17 C18 C20 164.68(10) . . . . ? C13 C17 C18 C19 -71.85(12) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.413 _refine_diff_density_min -0.220 _refine_diff_density_rms 0.046