data_12168a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 12168a _chemical_melting_point ? _chemical_formula_moiety 'C17 H28 N2 O6' _chemical_formula_sum 'C17 H28 N2 O6' _chemical_formula_weight 356.41 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 'Monoclinic' _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.0126(10) _cell_length_b 10.3020(13) _cell_length_c 21.980(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.013(1) _cell_angle_gamma 90.00 _cell_volume 1811.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2973 _cell_measurement_theta_min 2.71 _cell_measurement_theta_max 27.46 _exptl_crystal_description 'Plate' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 768 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9805 _exptl_absorpt_correction_T_max 0.9951 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008/1)' _exptl_special_details 'J. Deng / Prof. R. Hsung - U. Wisconsin Madison' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 21124 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_sigmaI/netI 0.0350 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 27.49 _reflns_number_total 4148 _reflns_number_gt 2818 _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^)+(0.0536P)^2^+0.4295P] 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 4148 _refine_ls_number_parameters 230 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0740 _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.1213 _refine_ls_wR_factor_gt 0.1053 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 0.28925(17) 0.29263(15) 0.36046(6) 0.0490(4) Uani 1 1 d . . . O2 O 0.08599(16) 0.16868(15) 0.31398(6) 0.0475(4) Uani 1 1 d . . . O3 O -0.14610(15) 0.29423(13) 0.14256(6) 0.0399(3) Uani 1 1 d . . . O4 O 0.00142(15) 0.41781(12) 0.07901(6) 0.0361(3) Uani 1 1 d . . . O5 O 0.40677(15) 0.22927(12) 0.00701(5) 0.0366(3) Uani 1 1 d . . . O6 O 0.13975(14) 0.16075(13) 0.01145(5) 0.0347(3) Uani 1 1 d . . . N1 N 0.11848(17) 0.24066(14) 0.12203(6) 0.0311(3) Uani 1 1 d . . . N2 N 0.26073(16) 0.26852(14) 0.09061(6) 0.0302(3) Uani 1 1 d . . . C1 C 0.5012(2) 0.24462(16) 0.24190(7) 0.0282(4) Uani 1 1 d . . . C2 C 0.3128(2) 0.23231(16) 0.25539(7) 0.0271(4) Uani 1 1 d . . . H2A H 0.2547 0.3151 0.2435 0.032 Uiso 1 1 calc R . . C3 C 0.2921(2) 0.13534(16) 0.20205(7) 0.0281(4) Uani 1 1 d . . . H3A H 0.3207 0.0462 0.2173 0.034 Uiso 1 1 calc R . . C4 C 0.4506(2) 0.19770(16) 0.17575(7) 0.0278(4) Uani 1 1 d . . . H4A H 0.5297 0.1326 0.1596 0.033 Uiso 1 1 calc R . . C5 C 0.5821(2) 0.37686(18) 0.25075(8) 0.0363(4) Uani 1 1 d . . . H5A H 0.5986 0.3952 0.2944 0.054 Uiso 1 1 calc R . . H5B H 0.5096 0.4434 0.2315 0.054 Uiso 1 1 calc R . . H5C H 0.6905 0.3774 0.2320 0.054 Uiso 1 1 calc R . . C6 C 0.6110(2) 0.1437(2) 0.27496(9) 0.0422(5) Uani 1 1 d . . . H6A H 0.6195 0.1636 0.3186 0.063 Uiso 1 1 calc R . . H6B H 0.7227 0.1451 0.2588 0.063 Uiso 1 1 calc R . . H6C H 0.5615 0.0574 0.2687 0.063 Uiso 1 1 calc R . . C7 C 0.2595(2) 0.19187(18) 0.31700(8) 0.0350(4) Uani 1 1 d . . . H7A H 0.3207 0.1115 0.3306 0.042 Uiso 1 1 calc R . . C8 C 0.1427(3) 0.3105(2) 0.39241(10) 0.0500(5) Uani 1 1 d . . . H8A H 0.0901 0.3952 0.3820 0.060 Uiso 1 1 calc R . . H8B H 0.1680 0.3070 0.4370 0.060 Uiso 1 1 calc R . . C9 C 0.0304(3) 0.2004(2) 0.37206(9) 0.0559(6) Uani 1 1 d . . . H9A H 0.0432 0.1257 0.4003 0.067 Uiso 1 1 calc R . . H9B H -0.0882 0.2278 0.3694 0.067 Uiso 1 1 calc R . . C10 C 0.1320(2) 0.12893(17) 0.16252(7) 0.0308(4) Uani 1 1 d . . . H10A H 0.1305 0.0482 0.1381 0.037 Uiso 1 1 calc R . . H10B H 0.0352 0.1271 0.1887 0.037 Uiso 1 1 calc R . . C11 C 0.4040(2) 0.30607(17) 0.13064(7) 0.0306(4) Uani 1 1 d . . . H11A H 0.3766 0.3857 0.1532 0.037 Uiso 1 1 calc R . . H11B H 0.5006 0.3254 0.1058 0.037 Uiso 1 1 calc R . . C12 C -0.0201(2) 0.31679(17) 0.11638(8) 0.0303(4) Uani 1 1 d . . . C13 C -0.1467(2) 0.49648(19) 0.06598(10) 0.0431(5) Uani 1 1 d . . . H13A H -0.1126 0.5852 0.0546 0.052 Uiso 1 1 calc R . . H13B H -0.2112 0.5029 0.1031 0.052 Uiso 1 1 calc R . . C14 C -0.2551(2) 0.4395(2) 0.01535(9) 0.0487(5) Uani 1 1 d . . . H14A H -0.3494 0.4978 0.0056 0.073 Uiso 1 1 calc R . . H14B H -0.2972 0.3550 0.0280 0.073 Uiso 1 1 calc R . . H14C H -0.1896 0.4285 -0.0207 0.073 Uiso 1 1 calc R . . C15 C 0.2797(2) 0.21813(16) 0.03395(7) 0.0288(4) Uani 1 1 d . . . C16 C 0.1462(2) 0.1120(2) -0.05051(8) 0.0391(4) Uani 1 1 d . . . H16A H 0.2076 0.1747 -0.0751 0.047 Uiso 1 1 calc R . . H16B H 0.0311 0.1046 -0.0688 0.047 Uiso 1 1 calc R . . C17 C 0.2301(2) -0.0176(2) -0.05250(9) 0.0454(5) Uani 1 1 d . . . H17A H 0.2290 -0.0482 -0.0947 0.068 Uiso 1 1 calc R . . H17B H 0.1702 -0.0798 -0.0279 0.068 Uiso 1 1 calc R . . H17C H 0.3458 -0.0097 -0.0362 0.068 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 0.0450(8) 0.0701(10) 0.0328(7) -0.0201(7) 0.0116(6) -0.0234(7) O2 0.0422(8) 0.0719(10) 0.0293(7) -0.0113(6) 0.0102(6) -0.0255(7) O3 0.0318(7) 0.0446(8) 0.0447(8) -0.0016(6) 0.0156(6) 0.0011(6) O4 0.0311(6) 0.0344(7) 0.0429(7) 0.0043(6) 0.0040(5) -0.0009(5) O5 0.0320(7) 0.0475(8) 0.0313(7) -0.0056(6) 0.0113(5) -0.0073(6) O6 0.0279(6) 0.0481(8) 0.0282(6) -0.0048(5) 0.0024(5) -0.0037(5) N1 0.0248(7) 0.0424(9) 0.0270(7) 0.0060(6) 0.0080(6) -0.0007(6) N2 0.0225(7) 0.0438(9) 0.0247(7) 0.0011(6) 0.0057(6) -0.0020(6) C1 0.0280(8) 0.0298(9) 0.0268(8) -0.0018(7) 0.0027(7) 0.0014(7) C2 0.0273(8) 0.0280(9) 0.0261(8) -0.0006(7) 0.0035(7) 0.0006(7) C3 0.0315(9) 0.0256(8) 0.0274(8) -0.0007(7) 0.0044(7) -0.0016(7) C4 0.0262(8) 0.0283(9) 0.0291(9) -0.0054(7) 0.0038(7) 0.0020(7) C5 0.0339(9) 0.0401(10) 0.0353(10) -0.0085(8) 0.0055(8) -0.0072(8) C6 0.0366(10) 0.0455(12) 0.0437(11) 0.0028(9) -0.0041(8) 0.0077(9) C7 0.0356(9) 0.0402(10) 0.0293(9) -0.0034(8) 0.0039(7) -0.0088(8) C8 0.0556(13) 0.0537(13) 0.0427(11) -0.0100(10) 0.0203(10) -0.0109(10) C9 0.0493(13) 0.0812(17) 0.0386(12) -0.0132(11) 0.0145(10) -0.0175(12) C10 0.0326(9) 0.0311(9) 0.0291(9) -0.0002(7) 0.0047(7) -0.0047(7) C11 0.0297(9) 0.0347(9) 0.0277(9) -0.0003(7) 0.0048(7) -0.0060(7) C12 0.0296(9) 0.0346(10) 0.0270(8) -0.0063(7) 0.0046(7) -0.0025(7) C13 0.0382(10) 0.0316(10) 0.0595(13) 0.0022(9) 0.0029(9) 0.0061(8) C14 0.0350(10) 0.0577(13) 0.0533(13) 0.0111(10) 0.0005(9) -0.0054(9) C15 0.0269(8) 0.0334(9) 0.0262(9) 0.0028(7) 0.0029(7) -0.0003(7) C16 0.0387(10) 0.0520(12) 0.0263(9) -0.0057(8) -0.0010(8) -0.0026(9) C17 0.0404(11) 0.0493(12) 0.0468(12) -0.0107(10) 0.0051(9) -0.0030(9) _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 C8 1.411(2) . ? O1 C7 1.422(2) . ? O2 C7 1.409(2) . ? O2 C9 1.412(2) . ? O3 C12 1.211(2) . ? O4 C12 1.342(2) . ? O4 C13 1.453(2) . ? O5 C15 1.210(2) . ? O6 C15 1.339(2) . ? O6 C16 1.455(2) . ? N1 C12 1.360(2) . ? N1 N2 1.3932(18) . ? N1 C10 1.456(2) . ? N2 C15 1.365(2) . ? N2 C11 1.462(2) . ? C1 C5 1.517(2) . ? C1 C6 1.522(2) . ? C1 C2 1.559(2) . ? C1 C4 1.565(2) . ? C2 C7 1.500(2) . ? C2 C3 1.543(2) . ? C2 H2A 1.0000 . ? C3 C10 1.512(2) . ? C3 C4 1.561(2) . ? C3 H3A 1.0000 . ? C4 C11 1.526(2) . ? C4 H4A 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 1.0000 . ? C8 C9 1.502(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C13 C14 1.495(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C16 C17 1.497(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 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 C8 O1 C7 108.37(14) . . ? C7 O2 C9 105.99(14) . . ? C12 O4 C13 115.03(14) . . ? C15 O6 C16 115.33(13) . . ? C12 N1 N2 121.41(14) . . ? C12 N1 C10 123.12(14) . . ? N2 N1 C10 115.42(13) . . ? C15 N2 N1 120.48(14) . . ? C15 N2 C11 121.88(13) . . ? N1 N2 C11 113.16(12) . . ? C5 C1 C6 108.65(15) . . ? C5 C1 C2 117.41(14) . . ? C6 C1 C2 113.27(14) . . ? C5 C1 C4 118.98(14) . . ? C6 C1 C4 110.34(14) . . ? C2 C1 C4 86.86(12) . . ? C7 C2 C3 118.82(14) . . ? C7 C2 C1 121.24(14) . . ? C3 C2 C1 88.54(12) . . ? C7 C2 H2A 108.8 . . ? C3 C2 H2A 108.8 . . ? C1 C2 H2A 108.8 . . ? C10 C3 C2 121.25(14) . . ? C10 C3 C4 119.15(14) . . ? C2 C3 C4 87.59(12) . . ? C10 C3 H3A 109.0 . . ? C2 C3 H3A 109.0 . . ? C4 C3 H3A 109.0 . . ? C11 C4 C3 111.45(13) . . ? C11 C4 C1 114.84(14) . . ? C3 C4 C1 87.67(12) . . ? C11 C4 H4A 113.5 . . ? C3 C4 H4A 113.5 . . ? C1 C4 H4A 113.5 . . ? C1 C5 H5A 109.5 . . ? C1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O2 C7 O1 106.60(14) . . ? O2 C7 C2 109.36(14) . . ? O1 C7 C2 110.97(14) . . ? O2 C7 H7A 109.9 . . ? O1 C7 H7A 109.9 . . ? C2 C7 H7A 109.9 . . ? O1 C8 C9 104.72(16) . . ? O1 C8 H8A 110.8 . . ? C9 C8 H8A 110.8 . . ? O1 C8 H8B 110.8 . . ? C9 C8 H8B 110.8 . . ? H8A C8 H8B 108.9 . . ? O2 C9 C8 103.37(16) . . ? O2 C9 H9A 111.1 . . ? C8 C9 H9A 111.1 . . ? O2 C9 H9B 111.1 . . ? C8 C9 H9B 111.1 . . ? H9A C9 H9B 109.1 . . ? N1 C10 C3 110.52(13) . . ? N1 C10 H10A 109.5 . . ? C3 C10 H10A 109.5 . . ? N1 C10 H10B 109.5 . . ? C3 C10 H10B 109.5 . . ? H10A C10 H10B 108.1 . . ? N2 C11 C4 110.79(13) . . ? N2 C11 H11A 109.5 . . ? C4 C11 H11A 109.5 . . ? N2 C11 H11B 109.5 . . ? C4 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? O3 C12 O4 125.23(16) . . ? O3 C12 N1 122.90(16) . . ? O4 C12 N1 111.87(14) . . ? O4 C13 C14 111.36(16) . . ? O4 C13 H13A 109.4 . . ? C14 C13 H13A 109.4 . . ? O4 C13 H13B 109.4 . . ? C14 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O5 C15 O6 124.82(15) . . ? O5 C15 N2 123.19(16) . . ? O6 C15 N2 111.93(14) . . ? O6 C16 C17 111.94(15) . . ? O6 C16 H16A 109.2 . . ? C17 C16 H16A 109.2 . . ? O6 C16 H16B 109.2 . . ? C17 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 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 C12 N1 N2 C15 -90.1(2) . . . . ? C10 N1 N2 C15 92.29(18) . . . . ? C12 N1 N2 C11 113.21(17) . . . . ? C10 N1 N2 C11 -64.41(18) . . . . ? C5 C1 C2 C7 -92.6(2) . . . . ? C6 C1 C2 C7 35.3(2) . . . . ? C4 C1 C2 C7 146.15(16) . . . . ? C5 C1 C2 C3 144.10(15) . . . . ? C6 C1 C2 C3 -87.93(15) . . . . ? C4 C1 C2 C3 22.89(12) . . . . ? C7 C2 C3 C10 88.7(2) . . . . ? C1 C2 C3 C10 -145.96(15) . . . . ? C7 C2 C3 C4 -148.25(15) . . . . ? C1 C2 C3 C4 -22.94(12) . . . . ? C10 C3 C4 C11 31.9(2) . . . . ? C2 C3 C4 C11 -92.97(14) . . . . ? C10 C3 C4 C1 147.69(15) . . . . ? C2 C3 C4 C1 22.86(12) . . . . ? C5 C1 C4 C11 -29.8(2) . . . . ? C6 C1 C4 C11 -156.32(15) . . . . ? C2 C1 C4 C11 90.00(15) . . . . ? C5 C1 C4 C3 -142.40(15) . . . . ? C6 C1 C4 C3 91.06(15) . . . . ? C2 C1 C4 C3 -22.62(12) . . . . ? C9 O2 C7 O1 -29.1(2) . . . . ? C9 O2 C7 C2 -149.16(17) . . . . ? C8 O1 C7 O2 12.2(2) . . . . ? C8 O1 C7 C2 131.20(17) . . . . ? C3 C2 C7 O2 -63.3(2) . . . . ? C1 C2 C7 O2 -170.71(14) . . . . ? C3 C2 C7 O1 179.39(14) . . . . ? C1 C2 C7 O1 72.0(2) . . . . ? C7 O1 C8 C9 8.3(2) . . . . ? C7 O2 C9 C8 33.4(2) . . . . ? O1 C8 C9 O2 -25.5(2) . . . . ? C12 N1 C10 C3 -129.56(16) . . . . ? N2 N1 C10 C3 48.01(18) . . . . ? C2 C3 C10 N1 73.48(18) . . . . ? C4 C3 C10 N1 -32.9(2) . . . . ? C15 N2 C11 C4 -96.65(18) . . . . ? N1 N2 C11 C4 59.68(18) . . . . ? C3 C4 C11 N2 -42.21(18) . . . . ? C1 C4 C11 N2 -139.89(14) . . . . ? C13 O4 C12 O3 -6.0(2) . . . . ? C13 O4 C12 N1 174.23(14) . . . . ? N2 N1 C12 O3 179.16(15) . . . . ? C10 N1 C12 O3 -3.4(3) . . . . ? N2 N1 C12 O4 -1.0(2) . . . . ? C10 N1 C12 O4 176.38(14) . . . . ? C12 O4 C13 C14 -83.79(19) . . . . ? C16 O6 C15 O5 -1.2(2) . . . . ? C16 O6 C15 N2 176.12(14) . . . . ? N1 N2 C15 O5 -173.02(15) . . . . ? C11 N2 C15 O5 -18.4(3) . . . . ? N1 N2 C15 O6 9.6(2) . . . . ? C11 N2 C15 O6 164.23(14) . . . . ? C15 O6 C16 C17 81.52(19) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.396 _refine_diff_density_min -0.271 _refine_diff_density_rms 0.043