# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_121htm _database_code_depnum_ccdc_archive 'CCDC 882285' #TrackingRef '11303_web_deposit_cif_file_0_AshutoshV.Bedekar_1337091082.Bedekar HT-121.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H31 N2 O6' _chemical_formula_weight 467.53 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 TETRAGONAL _symmetry_space_group_name_H-M P43 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 17.0527(7) _cell_length_b 17.0527(7) _cell_length_c 8.4671(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2462.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 5015 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 24.75 _exptl_crystal_description BLOCKS _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.37 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 996 _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_type 'BRUKER SADABS' _exptl_absorpt_process_details MULTI-SCAN _exptl_absorpt_correction_T_min 0.9624 _exptl_absorpt_correction_T_max 0.9744 _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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 SMART APEX CCD DIFFRACTOMETER' _diffrn_measurement_method 'OMEGA-PHI SCAN' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14832 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 28.28 _reflns_number_total 5685 _reflns_number_gt 5018 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART' _computing_cell_refinement 'BRUKER SMART' _computing_data_reduction 'BRUKER SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ORTEP _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^)+(0.0902P)^2^+0.6536P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.8(13) _refine_ls_number_reflns 5685 _refine_ls_number_parameters 409 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0751 _refine_ls_R_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.1650 _refine_ls_wR_factor_gt 0.1597 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4878(3) 0.6563(3) 0.7480(8) 0.167(3) Uani 1 d . . . O2 O 0.5959(2) 0.7181(2) 0.8318(6) 0.1050(15) Uani 1 d . . . O3 O 0.43566(11) 0.84256(16) 0.7264(3) 0.0527(6) Uani 1 d . . . O4 O 0.79728(11) 0.99628(11) 1.0949(2) 0.0342(4) Uani 1 d . . . O5 O 0.68333(10) 1.13194(11) 0.8442(2) 0.0323(4) Uani 1 d . . . O6 O 0.78829(10) 1.17092(10) 0.9842(2) 0.0303(4) Uani 1 d . . . N1 N 0.54662(14) 0.82435(16) 0.5599(3) 0.0442(6) Uani 1 d . . . N2 N 0.80631(11) 0.99702(12) 0.8133(3) 0.0268(4) Uani 1 d . . . C1 C 0.4886(8) 0.6176(10) 0.917(2) 0.281(8) Uani 1 d . . . C2 C 0.5482(3) 0.7041(3) 0.7347(10) 0.106(3) Uani 1 d . . . C3 C 0.5539(2) 0.7389(2) 0.5626(6) 0.0644(11) Uani 1 d . . . C4 C 0.6277(2) 0.7099(2) 0.4783(7) 0.0687(12) Uani 1 d . . . C5 C 0.6388(4) 0.6221(3) 0.5016(12) 0.121(3) Uani 1 d . . . H5A H 0.6010 0.5941 0.4394 0.182 Uiso 1 calc R . . H5B H 0.6319 0.6092 0.6111 0.182 Uiso 1 calc R . . H5C H 0.6907 0.6075 0.4689 0.182 Uiso 1 calc R . . C6 C 0.6253(2) 0.7306(3) 0.3058(6) 0.0751(13) Uani 1 d . . . H6A H 0.5811 0.7055 0.2571 0.113 Uiso 1 calc R . . H6B H 0.6727 0.7131 0.2558 0.113 Uiso 1 calc R . . H6C H 0.6207 0.7864 0.2944 0.113 Uiso 1 calc R . . C7 C 0.59796(16) 0.86992(19) 0.6649(3) 0.0348(6) Uani 1 d . . . C8 C 0.56050(15) 0.89060(16) 0.8231(3) 0.0330(6) Uani 1 d . . . C9 C 0.48230(16) 0.87203(19) 0.8450(4) 0.0411(7) Uani 1 d . . . C10 C 0.46892(17) 0.8537(2) 0.5706(4) 0.0477(8) Uani 1 d . . . C11 C 0.44368(17) 0.8788(2) 0.9921(4) 0.0462(8) Uani 1 d . . . C12 C 0.48385(17) 0.9055(2) 1.1177(4) 0.0431(7) Uani 1 d . . . C13 C 0.56371(16) 0.92860(17) 1.1025(3) 0.0356(6) Uani 1 d . . . C14 C 0.60329(15) 0.92271(15) 0.9551(3) 0.0303(5) Uani 1 d . . . C15 C 0.68415(14) 0.94882(14) 0.9486(3) 0.0266(5) Uani 1 d . . . C16 C 0.71990(15) 0.97291(15) 1.0871(3) 0.0303(5) Uani 1 d . . . C17 C 0.67968(18) 0.97790(19) 1.2319(3) 0.0377(6) Uani 1 d . . . C18 C 0.60337(18) 0.9573(2) 1.2388(3) 0.0408(7) Uani 1 d . . . C19 C 0.72957(14) 0.95792(14) 0.7938(3) 0.0242(5) Uani 1 d . . . C20 C 0.84207(15) 0.97372(17) 0.9578(3) 0.0318(6) Uani 1 d . . . C21 C 0.81123(13) 1.08104(14) 0.7754(3) 0.0228(5) Uani 1 d . . . C22 C 0.80127(15) 1.09593(14) 0.5971(3) 0.0262(5) Uani 1 d . . . C23 C 0.85813(19) 1.04591(18) 0.5026(3) 0.0360(6) Uani 1 d . . . C24 C 0.8128(2) 1.18211(18) 0.5607(4) 0.0434(7) Uani 1 d . . . C25 C 0.75217(14) 1.13056(14) 0.8697(3) 0.0252(5) Uani 1 d . . . C26 C 0.73681(18) 1.2124(2) 1.0917(4) 0.0406(7) Uani 1 d . . . H3 H 0.517(2) 0.721(2) 0.510(5) 0.047(10) Uiso 1 d . . . H4 H 0.671(2) 0.737(2) 0.513(4) 0.043(9) Uiso 1 d . . . H7A H 0.6130(16) 0.9179(17) 0.622(3) 0.023(7) Uiso 1 d . . . H7B H 0.641(2) 0.842(2) 0.680(4) 0.045(9) Uiso 1 d . . . H10A H 0.431(2) 0.8276(18) 0.498(4) 0.040(8) Uiso 1 d . . . H10B H 0.4719(17) 0.9162(18) 0.551(4) 0.030(7) Uiso 1 d . . . H11 H 0.393(2) 0.869(2) 0.995(5) 0.050(10) Uiso 1 d . . . H12 H 0.462(2) 0.909(2) 1.218(5) 0.048(9) Uiso 1 d . . . H17 H 0.7049(17) 0.9948(17) 1.324(4) 0.029(7) Uiso 1 d . . . H18 H 0.5782(16) 0.9587(16) 1.331(4) 0.025(7) Uiso 1 d . . . H19A H 0.7412(14) 0.9091(16) 0.746(3) 0.017(6) Uiso 1 d . . . H19B H 0.6980(16) 0.9872(16) 0.722(4) 0.023(7) Uiso 1 d . . . H20A H 0.8898(16) 0.9970(15) 0.961(3) 0.019(6) Uiso 1 d . . . H20B H 0.8458(15) 0.9175(16) 0.956(3) 0.020(6) Uiso 1 d . . . H21 H 0.8631(16) 1.0970(16) 0.802(3) 0.025(7) Uiso 1 d . . . H22 H 0.7499(16) 1.0819(15) 0.577(3) 0.020(6) Uiso 1 d . . . H23A H 0.8522(18) 0.9931(19) 0.521(4) 0.032(8) Uiso 1 d . . . H23B H 0.8501(17) 1.0622(18) 0.384(4) 0.033(8) Uiso 1 d . . . H23C H 0.909(2) 1.0545(19) 0.531(4) 0.039(8) Uiso 1 d . . . H24A H 0.866(2) 1.201(2) 0.591(5) 0.051(10) Uiso 1 d . . . H24B H 0.779(2) 1.211(2) 0.614(5) 0.048(10) Uiso 1 d . . . H24C H 0.8048(19) 1.1988(18) 0.453(5) 0.040(8) Uiso 1 d . . . H26A H 0.6996(18) 1.2478(17) 1.034(4) 0.028(7) Uiso 1 d . . . H26B H 0.771(2) 1.247(2) 1.155(4) 0.043(9) Uiso 1 d . . . H26C H 0.6994(18) 1.1849(17) 1.149(4) 0.030(7) Uiso 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 O1 0.112(3) 0.137(4) 0.251(7) 0.037(4) 0.106(4) -0.042(3) O2 0.076(2) 0.093(3) 0.145(4) 0.045(3) 0.039(3) 0.024(2) O3 0.0236(10) 0.0886(18) 0.0460(13) -0.0002(12) -0.0020(9) -0.0091(10) O4 0.0318(9) 0.0444(11) 0.0264(9) 0.0051(8) -0.0033(8) -0.0059(8) O5 0.0233(9) 0.0400(10) 0.0336(10) -0.0045(8) -0.0014(8) 0.0008(7) O6 0.0262(9) 0.0355(10) 0.0293(9) -0.0040(8) 0.0023(7) -0.0058(7) N1 0.0275(12) 0.0558(15) 0.0494(16) -0.0075(12) -0.0016(11) -0.0079(10) N2 0.0206(9) 0.0297(10) 0.0300(11) 0.0047(9) -0.0004(8) 0.0006(8) C1 0.208(13) 0.374(19) 0.262(16) 0.060(15) 0.133(12) -0.096(13) C2 0.068(3) 0.063(3) 0.187(8) 0.028(4) 0.069(4) 0.003(3) C3 0.0385(18) 0.058(2) 0.097(3) -0.010(2) 0.010(2) -0.0184(16) C4 0.047(2) 0.057(2) 0.101(4) -0.015(2) 0.009(2) -0.0102(17) C5 0.090(4) 0.066(3) 0.208(8) -0.012(4) 0.057(5) 0.000(3) C6 0.050(2) 0.096(3) 0.080(3) -0.042(3) -0.002(2) -0.009(2) C7 0.0232(13) 0.0479(17) 0.0334(15) 0.0019(12) -0.0020(11) -0.0039(12) C8 0.0250(12) 0.0401(14) 0.0338(14) 0.0100(11) -0.0008(10) 0.0002(10) C9 0.0273(13) 0.0564(18) 0.0398(15) 0.0099(14) -0.0019(12) 0.0015(12) C10 0.0272(14) 0.071(2) 0.0448(18) -0.0074(16) -0.0043(13) -0.0035(13) C11 0.0218(14) 0.069(2) 0.0478(18) 0.0187(16) 0.0058(13) 0.0038(13) C12 0.0295(14) 0.066(2) 0.0340(16) 0.0203(14) 0.0079(12) 0.0047(13) C13 0.0310(13) 0.0461(16) 0.0296(13) 0.0154(12) 0.0049(11) 0.0056(11) C14 0.0258(12) 0.0357(13) 0.0293(13) 0.0128(11) 0.0034(10) 0.0077(10) C15 0.0279(12) 0.0254(11) 0.0263(12) 0.0090(10) 0.0027(10) 0.0047(9) C16 0.0316(13) 0.0320(13) 0.0274(12) 0.0109(10) -0.0001(10) 0.0016(10) C17 0.0421(15) 0.0467(16) 0.0243(13) 0.0060(12) -0.0038(12) 0.0038(12) C18 0.0410(16) 0.0584(19) 0.0230(13) 0.0121(12) 0.0076(12) 0.0072(13) C19 0.0230(11) 0.0236(11) 0.0261(11) 0.0054(10) 0.0008(9) 0.0004(9) C20 0.0240(13) 0.0360(14) 0.0353(14) 0.0090(11) -0.0012(11) 0.0008(10) C21 0.0177(11) 0.0269(11) 0.0239(12) 0.0014(9) 0.0003(9) -0.0064(9) C22 0.0254(12) 0.0281(12) 0.0251(12) 0.0035(10) 0.0037(10) -0.0039(9) C23 0.0422(17) 0.0366(16) 0.0293(14) -0.0019(11) 0.0042(12) 0.0035(12) C24 0.065(2) 0.0294(14) 0.0363(17) 0.0060(12) 0.0089(16) 0.0015(14) C25 0.0256(12) 0.0260(11) 0.0241(12) 0.0027(9) 0.0015(9) -0.0042(9) C26 0.0345(14) 0.0488(17) 0.0385(15) -0.0171(14) 0.0051(13) -0.0122(13) _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 C2 1.318(7) . ? O1 C1 1.575(17) . ? O2 C2 1.181(9) . ? O3 C9 1.376(4) . ? O3 C10 1.448(4) . ? O4 C16 1.380(3) . ? O4 C20 1.442(3) . ? O5 C25 1.194(3) . ? O6 C25 1.339(3) . ? O6 C26 1.449(3) . ? N1 C10 1.419(4) . ? N1 C3 1.462(5) . ? N1 C7 1.470(4) . ? N2 C20 1.424(3) . ? N2 C21 1.471(3) . ? N2 C19 1.478(3) . ? C2 C3 1.576(9) . ? C3 C4 1.529(6) . ? C3 H3 0.83(4) . ? C4 C6 1.504(7) . ? C4 C5 1.522(7) . ? C4 H4 0.91(4) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C7 C8 1.525(4) . ? C7 H7A 0.93(3) . ? C7 H7B 0.88(4) . ? C8 C9 1.383(4) . ? C8 C14 1.442(4) . ? C9 C11 1.413(5) . ? C10 H10A 1.00(3) . ? C10 H10B 1.08(3) . ? C11 C12 1.345(5) . ? C11 H11 0.89(4) . ? C12 C13 1.423(4) . ? C12 H12 0.92(4) . ? C13 C14 1.422(4) . ? C13 C18 1.424(5) . ? C14 C15 1.450(4) . ? C15 C16 1.384(4) . ? C15 C19 1.530(3) . ? C16 C17 1.407(4) . ? C17 C18 1.349(4) . ? C17 H17 0.94(3) . ? C18 H18 0.89(3) . ? C19 H19A 0.95(3) . ? C19 H19B 0.95(3) . ? C20 H20A 0.91(3) . ? C20 H20B 0.96(3) . ? C21 C25 1.538(3) . ? C21 C22 1.540(3) . ? C21 H21 0.95(3) . ? C22 C24 1.515(4) . ? C22 C23 1.519(4) . ? C22 H22 0.92(3) . ? C23 H23A 0.92(3) . ? C23 H23B 1.05(3) . ? C23 H23C 0.91(4) . ? C24 H24A 0.99(4) . ? C24 H24B 0.88(4) . ? C24 H24C 0.97(4) . ? C26 H26A 1.00(3) . ? C26 H26B 0.98(4) . ? C26 H26C 0.93(3) . ? 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 C2 O1 C1 109.3(9) . . ? C9 O3 C10 113.0(2) . . ? C16 O4 C20 113.0(2) . . ? C25 O6 C26 115.3(2) . . ? C10 N1 C3 115.4(3) . . ? C10 N1 C7 109.3(3) . . ? C3 N1 C7 117.8(3) . . ? C20 N2 C21 115.8(2) . . ? C20 N2 C19 110.43(19) . . ? C21 N2 C19 117.77(18) . . ? O2 C2 O1 127.1(7) . . ? O2 C2 C3 121.7(4) . . ? O1 C2 C3 111.1(7) . . ? N1 C3 C4 112.7(3) . . ? N1 C3 C2 112.6(4) . . ? C4 C3 C2 111.1(4) . . ? N1 C3 H3 107(3) . . ? C4 C3 H3 105(3) . . ? C2 C3 H3 108(3) . . ? C6 C4 C5 111.1(5) . . ? C6 C4 C3 110.8(4) . . ? C5 C4 C3 111.2(4) . . ? C6 C4 H4 103(2) . . ? C5 C4 H4 110(2) . . ? C3 C4 H4 110(2) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N1 C7 C8 113.8(2) . . ? N1 C7 H7A 113.2(18) . . ? C8 C7 H7A 104.7(18) . . ? N1 C7 H7B 107(2) . . ? C8 C7 H7B 110(2) . . ? H7A C7 H7B 107(3) . . ? C9 C8 C14 118.1(3) . . ? C9 C8 C7 117.9(3) . . ? C14 C8 C7 123.8(2) . . ? O3 C9 C8 122.9(3) . . ? O3 C9 C11 113.8(3) . . ? C8 C9 C11 123.3(3) . . ? N1 C10 O3 112.2(3) . . ? N1 C10 H10A 114.5(19) . . ? O3 C10 H10A 104(2) . . ? N1 C10 H10B 107.1(16) . . ? O3 C10 H10B 106.9(16) . . ? H10A C10 H10B 112(2) . . ? C12 C11 C9 119.1(3) . . ? C12 C11 H11 123(3) . . ? C9 C11 H11 118(3) . . ? C11 C12 C13 120.6(3) . . ? C11 C12 H12 123(2) . . ? C13 C12 H12 117(2) . . ? C14 C13 C12 120.9(3) . . ? C14 C13 C18 120.7(2) . . ? C12 C13 C18 118.4(3) . . ? C13 C14 C8 117.8(2) . . ? C13 C14 C15 117.6(2) . . ? C8 C14 C15 124.6(2) . . ? C16 C15 C14 118.6(2) . . ? C16 C15 C19 118.2(2) . . ? C14 C15 C19 123.0(2) . . ? O4 C16 C15 123.2(2) . . ? O4 C16 C17 114.0(2) . . ? C15 C16 C17 122.8(2) . . ? C18 C17 C16 119.5(3) . . ? C18 C17 H17 119.2(18) . . ? C16 C17 H17 121.3(18) . . ? C17 C18 C13 120.8(3) . . ? C17 C18 H18 119.7(18) . . ? C13 C18 H18 119.4(19) . . ? N2 C19 C15 113.5(2) . . ? N2 C19 H19A 105.0(15) . . ? C15 C19 H19A 112.6(16) . . ? N2 C19 H19B 109.6(16) . . ? C15 C19 H19B 108.2(17) . . ? H19A C19 H19B 108(2) . . ? N2 C20 O4 113.0(2) . . ? N2 C20 H20A 106.6(18) . . ? O4 C20 H20A 109.7(18) . . ? N2 C20 H20B 107.2(17) . . ? O4 C20 H20B 108.2(17) . . ? H20A C20 H20B 112(2) . . ? N2 C21 C25 112.61(18) . . ? N2 C21 C22 111.60(19) . . ? C25 C21 C22 110.2(2) . . ? N2 C21 H21 106.2(17) . . ? C25 C21 H21 109.0(17) . . ? C22 C21 H21 106.9(17) . . ? C24 C22 C23 110.8(2) . . ? C24 C22 C21 110.2(2) . . ? C23 C22 C21 110.7(2) . . ? C24 C22 H22 109.7(16) . . ? C23 C22 H22 111.4(17) . . ? C21 C22 H22 103.9(17) . . ? C22 C23 H23A 113.1(19) . . ? C22 C23 H23B 105.8(16) . . ? H23A C23 H23B 114(3) . . ? C22 C23 H23C 112(2) . . ? H23A C23 H23C 103(3) . . ? H23B C23 H23C 109(3) . . ? C22 C24 H24A 112(2) . . ? C22 C24 H24B 110(2) . . ? H24A C24 H24B 107(3) . . ? C22 C24 H24C 117.4(19) . . ? H24A C24 H24C 106(3) . . ? H24B C24 H24C 103(3) . . ? O5 C25 O6 125.0(2) . . ? O5 C25 C21 124.1(2) . . ? O6 C25 C21 110.9(2) . . ? O6 C26 H26A 111.6(17) . . ? O6 C26 H26B 106(2) . . ? H26A C26 H26B 106(3) . . ? O6 C26 H26C 119.7(19) . . ? H26A C26 H26C 97(2) . . ? H26B C26 H26C 115(3) . . ? _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 0.624 _refine_diff_density_min -0.217 _refine_diff_density_rms 0.059