# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 207/330 data_gr0365 _audit_creation_date 99-02-26 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical 'C36 H45 O4 N3' #ActaC _chemical_formula_moiety 'C36 H45 O4 N3' #ActaC _chemical_formula_structural 'C36 H45 O4 N3' #ActaC _chemical_formula_sum 'C36 H45 O4 N3' #ActaC _chemical_formula_weight 583.78 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF #ActaC _computing_structure_solution xtal #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 9.758(2) #ActaC _cell_length_b 17.4250(10) #ActaC _cell_length_c 19.0720(10) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 90.00000 #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3242.9(7) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 150 #ActaC _cell_measurement_reflns_used 25 #ActaC _cell_measurement_theta_min 12.9 #ActaC _cell_measurement_theta_max 18.9 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting orthorhombic #ActaC _symmetry_space_group_name_H-M p_21_21_21 #ActaC _symmetry_space_group_name_Hall p_2ac_2ab #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _exptl_crystal_description irregular #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.196 #ActaC _exptl_crystal_density_meas 'not measured' #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1256 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 5.83_cm #ActaC _exptl_absorpt_correction_type none #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 1.54179\%A #ActaC _diffrn_radiation_type 'Cu K\a' #ActaC _diffrn_radiation_source 'X-ray tube' #ActaC _diffrn_radiation_monochromator 'graphite' #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method \w/2\q #ActaC _diffrn_standards_number 3 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 60 #ActaC _diffrn_standards_decay_% 0 #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 1 5 3 1 6 1 2 5 -2 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale 1 11.8 _diffrn_reflns_number 7211 #ActaC _diffrn_reflns_av_R_equivalents .021 #ActaC _diffrn_reflns_av_sigmaI/netI .05 #ActaC _diffrn_reflns_limit_h_min -10 #ActaC _diffrn_reflns_limit_h_max 12 #ActaC _diffrn_reflns_limit_k_min -21 #ActaC _diffrn_reflns_limit_k_max 21 #ActaC _diffrn_reflns_limit_l_min -23 #ActaC _diffrn_reflns_limit_l_max 23 #ActaC _diffrn_reflns_theta_min 3.44 #ActaC _diffrn_reflns_theta_max 74.96 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 144 .017 .009 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 180 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 12 .029 .018 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 16 .047 .032 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC O1 .8961(3) .68019(12) .56011(13) .0332(13) Uani ? ? C17 1.3056(4) .4769(2) .3916(2) .041(2) Uani ? ? N2 .8888(3) .36084(15) .48595(14) .0246(14) Uani ? ? C20 1.0226(4) .4688(2) .38371(18) .0313(19) Uani ? ? C19 1.0919(5) .5302(2) .35061(19) .043(2) Uani ? ? O2 .6783(3) .65421(14) .51556(16) .0457(17) Uani ? ? C7 1.1782(4) .5466(2) .5561(2) .036(2) Uani ? ? C3 .8400(4) .54593(18) .52983(17) .0272(18) Uani ? ? C6 1.0691(4) .58841(18) .58351(18) .0267(17) Uani ? ? N1 .8099(3) .51034(15) .59785(15) .0253(15) Uani ? ? C8 1.2818(4) .5197(2) .5995(3) .046(2) Uani ? ? C18 1.2367(5) .5332(2) .3554(2) .045(3) Uani ? ? C14 .7873(4) .42648(18) .59618(18) .0247(17) Uani ? ? C21 1.0219(4) .34534(18) .45129(18) .0287(18) Uani ? ? C9 1.2791(4) .5373(3) .6696(3) .048(3) Uani ? ? C15 1.0938(4) .41383(19) .42002(16) .0275(18) Uani ? ? C5 .8345(5) .7353(2) .4468(3) .053(3) Uani ? ? C4 .9528(4) .60989(18) .53573(17) .0270(18) Uani ? ? C16 1.2365(4) .4179(2) .42353(18) .033(2) Uani ? ? C13 .7123(4) .5533(2) .6409(2) .035(2) Uani ? ? C1 .7859(4) .7099(2) .5192(2) .042(2) Uani ? ? C2 .7204(4) .5824(2) .4895(2) .042(2) Uani ? ? C11 1.0685(4) .6070(2) .65405(19) .036(2) Uani ? ? C12 .7319(5) .7765(3) .5605(3) .060(3) Uani ? ? C10 1.1742(5) .5818(3) .6968(2) .050(3) Uani ? ? C31 .7535(4) .27430(19) .40936(19) .0300(19) Uani ? ? O4 .6076(3) .21170(14) .72200(14) .0398(15) Uani ? ? O3 .5627(3) .32980(15) .76131(15) .054(2) Uani ? ? C37 .9107(4) .38447(18) .55910(17) .0262(17) Uani ? ? C43 .8963(4) .4162(2) .71751(19) .035(2) Uani ? ? C30 .8097(4) .28819(18) .48209(18) .0278(18) Uani ? ? C44 .7711(4) .39574(18) .67241(18) .0279(18) Uani ? ? C36 .6737(5) .3300(2) .3763(2) .042(2) Uani ? ? C32 .7780(4) .2056(2) .37497(19) .036(2) Uani ? ? C40 .6274(4) .2875(2) .72439(19) .0295(18) Uani ? ? C34 .6436(5) .2487(3) .2764(2) .050(3) Uani ? ? C42 .7396(4) .30946(19) .67341(18) .034(2) Uani ? ? N3 .5487(3) .40385(19) .53417(18) .042(2) Uani ? ? C38 .6548(4) .41103(19) .55958(19) .0298(19) Uani ? ? C33 .7253(5) .1923(2) .3086(2) .045(2) Uani ? ? C45 .8724(5) .4023(3) .7947(2) .060(3) Uani ? ? C41 .4998(5) .1822(2) .7676(2) .047(3) Uani ? ? C35 .6189(5) .3159(3) .3111(2) .052(3) Uani ? ? H30a .73116 .28722 .51305 .04200 Uani ? ? H37b .96287 .43109 .55760 .03900 Uani ? ? H7 1.17437 .53146 .50000 .05400 Uani ? ? H45a .80044 .43008 .81254 .08700 Uani ? ? H13c .72234 .60964 .63309 .05100 Uani ? ? H4 .97604 .61903 .48750 .04100 Uani ? ? H43a .98019 .38702 .70145 .05100 Uani ? ? H19 1.05058 .58064 .32327 .06500 Uani ? ? H13b .70732 .53777 .68918 .05100 Uani ? ? H37a .92945 .34908 .59801 .03900 Uani ? ? H44 .69543 .42345 .69007 .04200 Uani ? ? H42a .72986 .29388 .62715 .05000 Uani ? ? H13a .61077 .54089 .62865 .05100 Uani ? ? H5a .76653 .74914 .43074 .07600 Uani ? ? H12c .81818 .80360 .56012 .09000 Uani ? ? H5b .84777 .69363 .42065 .07600 Uani ? ? H12a .65417 .78555 .54819 .09000 Uani ? ? H10 1.16553 .58661 .75000 .07500 Uani ? ? H43b .89993 .47745 .71454 .05100 Uani ? ? H20 .90617 .47854 .37531 .04700 Uani ? ? H12b .70477 .75641 .60155 .09000 Uani ? ? H42b .81868 .27905 .70339 .05000 Uani ? ? H41a .52763 .16830 .81301 .07100 Uani ? ? H3 .89215 .50555 .50000 .04100 Uani ? ? H30b .88143 .25064 .50642 .04200 Uani ? ? H45b .83969 .34946 .81403 .08700 Uani ? ? H8 1.37151 .50000 .56570 .06800 Uani ? ? H34 .62299 .22949 .22037 .07500 Uani ? ? H33 .73478 .13978 .28476 .06600 Uani ? ? H21b 1.09120 .30881 .47634 .04400 Uani ? ? H18 1.26220 .58984 .33750 .06600 Uani ? ? H45c .91721 .41161 .84682 .08700 Uani ? ? H21a 1.02644 .32003 .40000 .04400 Uani ? ? H16 1.29851 .37773 .45860 .03900 Uani ? ? H17 1.38396 .48765 .37563 .06200 Uani ? ? H36 .66182 .37800 .41250 .06300 Uani ? ? H11 .97637 .62353 .67455 .05400 Uani ? ? H41b .47810 .12583 .75000 .07100 Uani ? ? H2a .74724 .58470 .43301 .06300 Uani ? ? H32 .83805 .16153 .39985 .05400 Uani ? ? H35 .55308 .35552 .28697 .07700 Uani ? ? H9 1.36074 .51482 .70151 .07200 Uani ? ? H41c .40986 .21872 .76057 .07100 Uani ? ? H5c .93219 .76411 .45226 .07600 Uani ? ? H2b .63586 .54453 .49230 .06300 Uani ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC O1 .0371(15) .0202(11) .0423(14) .0033(11) .0007(13) .0007(10) C17 .038(3) .039(2) .045(2) -.0100(19) .017(2) -.0034(18) N2 .0236(16) .0239(14) .0262(14) -.0002(12) .0015(13) -.0016(11) C20 .038(2) .0309(17) .0246(17) .0035(18) .0015(16) .0010(15) C19 .069(3) .032(2) .0275(19) .008(2) .007(2) .0042(16) O2 .0330(16) .0367(15) .0674(19) .0039(13) -.0043(15) .0124(14) C7 .026(2) .0331(19) .050(2) -.0014(17) .004(2) -.0078(17) C3 .031(2) .0234(16) .0274(17) -.0002(15) -.0003(15) .0006(13) C6 .026(2) .0221(15) .0319(18) -.0024(15) .0058(16) .0022(14) N1 .0226(16) .0252(14) .0281(15) .0009(12) .0021(13) -.0020(11) C8 .027(2) .043(2) .066(3) .0027(19) -.003(2) .001(2) C18 .058(3) .035(2) .042(2) -.008(2) .014(2) .0035(18) C14 .0204(18) .0245(15) .0291(17) -.0005(14) .0029(15) -.0035(13) C21 .031(2) .0238(16) .0315(18) .0061(15) .0068(16) .0000(14) C9 .025(2) .055(3) .065(3) -.002(2) -.016(2) .015(2) C15 .036(2) .0250(16) .0213(16) .0017(16) .0025(16) -.0032(14) C5 .050(3) .047(2) .061(3) .006(2) -.005(2) .021(2) C4 .032(2) .0235(16) .0257(17) .0009(15) .0046(15) .0015(13) C16 .036(2) .0317(18) .030(2) .0011(17) .0074(17) -.0003(15) C13 .033(2) .0288(18) .041(2) .0018(16) .0106(18) -.0068(15) C1 .041(3) .0300(19) .056(2) .0079(19) -.006(2) .0104(19) C2 .039(2) .036(2) .051(2) -.007(2) -.013(2) .0096(18) C11 .025(2) .053(2) .0307(19) -.0032(18) .0028(16) .0014(18) C12 .045(3) .045(3) .091(4) .020(2) .013(3) .009(3) C10 .046(3) .073(3) .031(2) -.011(3) -.007(2) .004(2) C31 .030(2) .0295(17) .0308(18) -.0065(16) .0029(17) .0028(15) O4 .0450(17) .0323(13) .0421(15) -.0076(13) .0106(14) .0043(12) O3 .059(2) .0369(15) .066(2) -.0061(15) .0308(17) -.0088(14) C37 .027(2) .0236(15) .0275(17) .0011(15) -.0017(16) .0025(14) C43 .037(2) .0361(19) .0310(18) -.0012(18) -.0036(18) .0011(16) C30 .027(2) .0253(16) .0311(17) -.0020(15) .0022(16) .0010(14) C44 .025(2) .0252(16) .0338(18) -.0002(15) .0042(16) -.0029(14) C36 .052(3) .039(2) .037(2) .001(2) -.008(2) -.0015(17) C32 .036(2) .035(2) .038(2) -.0054(18) .0060(18) -.0084(17) C40 .030(2) .0285(17) .0297(17) -.0022(16) .0013(16) .0008(15) C34 .045(3) .068(3) .038(2) -.015(2) -.003(2) -.002(2) C42 .041(2) .0275(17) .0329(19) -.0024(17) .0077(18) .0027(15) N3 .0195(18) .046(2) .059(2) .0017(15) -.0047(16) -.0094(17) C38 .027(2) .0255(17) .0365(19) .0010(15) .0086(17) -.0026(15) C33 .042(3) .047(2) .045(2) -.010(2) .005(2) -.014(2) C45 .064(3) .086(4) .029(2) -.016(3) -.007(2) .006(2) C41 .041(3) .042(2) .059(3) -.007(2) .013(2) .013(2) C35 .054(3) .062(3) .040(2) .008(3) -.010(2) .001(2) H30a .04200 .04200 .04200 .00000 .00000 .00000 H37b .03900 .03900 .03900 .00000 .00000 .00000 H7 .05400 .05400 .05400 .00000 .00000 .00000 H45a .08700 .08700 .08700 .00000 .00000 .00000 H13c .05100 .05100 .05100 .00000 .00000 .00000 H4 .04100 .04100 .04100 .00000 .00000 .00000 H43a .05100 .05100 .05100 .00000 .00000 .00000 H19 .06500 .06500 .06500 .00000 .00000 .00000 H13b .05100 .05100 .05100 .00000 .00000 .00000 H37a .03900 .03900 .03900 .00000 .00000 .00000 H44 .04200 .04200 .04200 .00000 .00000 .00000 H42a .05000 .05000 .05000 .00000 .00000 .00000 H13a .05100 .05100 .05100 .00000 .00000 .00000 H5a .07600 .07600 .07600 .00000 .00000 .00000 H12c .09000 .09000 .09000 .00000 .00000 .00000 H5b .07600 .07600 .07600 .00000 .00000 .00000 H12a .09000 .09000 .09000 .00000 .00000 .00000 H10 .07500 .07500 .07500 .00000 .00000 .00000 H43b .05100 .05100 .05100 .00000 .00000 .00000 H20 .04700 .04700 .04700 .00000 .00000 .00000 H12b .09000 .09000 .09000 .00000 .00000 .00000 H42b .05000 .05000 .05000 .00000 .00000 .00000 H41a .07100 .07100 .07100 .00000 .00000 .00000 H3 .04100 .04100 .04100 .00000 .00000 .00000 H30b .04200 .04200 .04200 .00000 .00000 .00000 H45b .08700 .08700 .08700 .00000 .00000 .00000 H8 .06800 .06800 .06800 .00000 .00000 .00000 H34 .07500 .07500 .07500 .00000 .00000 .00000 H33 .06600 .06600 .06600 .00000 .00000 .00000 H21b .04400 .04400 .04400 .00000 .00000 .00000 H18 .06600 .06600 .06600 .00000 .00000 .00000 H45c .08700 .08700 .08700 .00000 .00000 .00000 H21a .04400 .04400 .04400 .00000 .00000 .00000 H16 .03900 .03900 .03900 .00000 .00000 .00000 H17 .06200 .06200 .06200 .00000 .00000 .00000 H36 .06300 .06300 .06300 .00000 .00000 .00000 H11 .05400 .05400 .05400 .00000 .00000 .00000 H41b .07100 .07100 .07100 .00000 .00000 .00000 H2a .06300 .06300 .06300 .00000 .00000 .00000 H32 .05400 .05400 .05400 .00000 .00000 .00000 H35 .07700 .07700 .07700 .00000 .00000 .00000 H9 .07200 .07200 .07200 .00000 .00000 .00000 H41c .07100 .07100 .07100 .00000 .00000 .00000 H5c .07600 .07600 .07600 .00000 .00000 .00000 H2b .06300 .06300 .06300 .00000 .00000 .00000 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'difmap, geom' _refine_special_details sfls:_F_____calc_weight______full_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme calc #ActaC _refine_ls_hydrogen_treatment noref #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0.11(53) #ActaC _refine_ls_number_reflns 5640 #ActaC _refine_ls_number_parameters 388 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .092 #ActaC _refine_ls_R_factor_obs .072 #ActaC _refine_ls_wR_factor_all .08 #ActaC _refine_ls_wR_factor_obs .075 #ActaC _refine_ls_goodness_of_fit_all 1.457 #ActaC _refine_ls_goodness_of_fit_obs 1.472 #ActaC _refine_ls_shift/esd_max . #ActaC _refine_ls_shift/esd_mean . #ActaC _refine_diff_density_min -.424 #ActaC _refine_diff_density_max .611 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC O1 C4 1.422(4) . . ? O1 C1 1.426(5) . . ? C17 H17 .844(4) . . ? C17 C16 1.372(5) . . ? C17 C18 1.375(6) . . ? N2 C37 1.470(4) . . ? N2 C21 1.482(5) . . ? N2 C30 1.485(4) . . ? C20 H20 1.160(4) . . ? C20 C15 1.371(5) . . ? C20 C19 1.415(5) . . ? C19 H19 1.098(4) . . ? C19 C18 1.418(7) . . ? O2 C2 1.408(5) . . ? O2 C1 1.431(5) . . ? C7 H7 1.102(4) . . ? C7 C8 1.388(6) . . ? C7 C6 1.393(5) . . ? C3 H3 1.038(3) . . ? C3 N1 1.467(4) . . ? C3 C2 1.536(5) . . ? C3 C4 1.571(5) . . ? C6 C11 1.384(5) . . ? C6 C4 1.502(5) . . ? N1 C13 1.463(5) . . ? N1 C14 1.478(4) . . ? C8 H8 1.139(4) . . ? C8 C9 1.372(7) . . ? C18 H18 1.073(4) . . ? C14 C38 1.494(5) . . ? C14 C44 1.557(5) . . ? C14 C37 1.577(5) . . ? C21 H21b 1.045(3) . . ? C21 H21a 1.074(3) . . ? C21 C15 1.508(5) . . ? C9 H9 1.076(4) . . ? C9 C10 1.386(6) . . ? C15 C16 1.396(5) . . ? C5 H5a .769(5) . . ? C5 H5b .890(4) . . ? C5 H5c 1.082(5) . . ? C5 C1 1.527(6) . . ? C4 H4 .961(3) . . ? C16 H16 1.142(4) . . ? C13 H13b .961(4) . . ? C13 H13c .998(3) . . ? C13 H13a 1.041(4) . . ? C1 C12 1.499(6) . . ? C2 H2b 1.057(4) . . ? C2 H2a 1.109(4) . . ? C11 H11 1.022(4) . . ? C11 C10 1.386(6) . . ? C12 H12a .810(5) . . ? C12 H12b .897(5) . . ? C12 H12c .966(5) . . ? C10 H10 1.021(4) . . ? C31 C32 1.386(5) . . ? C31 C36 1.395(5) . . ? C31 C30 1.511(5) . . ? O4 C40 1.336(4) . . ? O4 C41 1.459(5) . . ? O3 C40 1.198(5) . . ? C37 H37b .959(3) . . ? C37 H37a .982(3) . . ? C43 H43a 1.011(4) . . ? C43 H43b 1.070(3) . . ? C43 C45 1.510(5) . . ? C43 C44 1.536(5) . . ? C30 H30a .967(3) . . ? C30 H30b 1.065(3) . . ? C44 H44 .944(3) . . ? C44 C42 1.534(5) . . ? C36 H36 1.091(4) . . ? C36 C35 1.375(6) . . ? C32 H32 1.076(4) . . ? C32 C33 1.386(6) . . ? C40 C42 1.514(5) . . ? C34 H34 1.137(4) . . ? C34 C35 1.367(6) . . ? C34 C33 1.406(6) . . ? C42 H42a .928(3) . . ? C42 H42b 1.097(4) . . ? N3 C38 1.150(5) . . ? C33 H33 1.026(4) . . ? C45 H45a .918(5) . . ? C45 H45b 1.043(5) . . ? C45 H45c 1.098(4) . . ? C41 H41a .939(4) . . ? C41 H41b 1.059(4) . . ? C41 H41c 1.093(4) . . ? C35 H35 1.050(5) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC H12a H12b 1.23993(6) . . ? H5a H5b 1.26535(11) . . ? H45a H45c 1.3525(2) . . ? H45a H45b 1.45636(8) . . ? H45b H45c 1.46159(9) . . ? H13b H13a 1.49109(13) . . ? H41a H41b 1.49175(6) . . ? H12c H12b 1.58899(16) . . ? H5b H5c 1.59701(10) . . ? H21b H21a 1.59917(9) . . ? H30a H30b 1.6038(3) . . ? H13c H13a 1.62097(16) . . ? H12c H12a 1.6468(3) . . ? H13c H13b 1.65354(7) . . ? H37b H37a 1.65596(7) . . ? C18 H17 1.686(5) . . ? H5a H5c 1.6881(3) . . ? H42a H42b 1.71237(11) . . ? H2a H2b 1.71758(15) . . ? H41a H41c 1.75874(16) . . ? H41b H41c 1.76178(10) . . ? H43a H43b 1.77726(11) . . ? C15 H21a 1.803(3) . . ? C1 H5a 1.830(4) . . ? H37b H3 1.83474(8) . . ? C1 H12c 1.837(4) . . ? C14 H37b 1.866(4) . . ? O1 H4 1.913(2) . . ? C40 H42b 1.915(4) . . ? C1 H12a 1.923(4) . . ? C14 H37a 1.935(3) . . ? C1 H12b 1.937(4) . . ? N2 H30b 1.961(3) . . ? N2 H37b 1.972(3) . . ? C19 H18 1.976(5) . . ? C1 H5b 1.994(4) . . ? H13b H44 1.99559(11) . . ? C31 H30a 2.002(4) . . ? C14 H44 2.003(3) . . ? O2 H2b 2.005(2) . . ? C3 H4 2.009(3) . . ? C44 H42a 2.014(3) . . ? C31 H36 2.017(3) . . ? O4 H41b 2.030(3) . . ? C4 H3 2.030(3) . . ? C45 H43b 2.030(4) . . ? C43 H44 2.033(4) . . ? N1 H3 2.033(3) . . ? N1 H13c 2.044(3) . . ? O4 H41a 2.048(3) . . ? C6 H11 2.051(3) . . ? C43 H45a 2.054(4) . . ? C42 H44 2.057(3) . . ? C33 H34 2.061(4) . . ? C7 H8 2.061(4) . . ? C44 H43b 2.062(3) . . ? N1 H13b 2.065(3) . . ? N2 H30a 2.069(3) . . ? O4 H41c 2.069(3) . . ? C34 H35 2.071(5) . . ? C19 H20 2.078(5) . . ? C9 H10 2.078(5) . . ? C45 H43a 2.083(4) . . ? C18 H19 2.088(5) . . ? H19 H18 2.0889(4) . . ? C11 H10 2.091(4) . . ? C16 H17 2.093(4) . . ? C8 H9 2.094(5) . . ? O2 H2a 2.097(3) . . ? N1 H13a 2.099(3) . . ? C34 H33 2.101(5) . . ? C10 H11 2.105(5) . . ? C32 H33 2.110(4) . . ? C40 H42a 2.110(4) . . ? C6 H4 2.112(3) . . ? C3 H2b 2.117(4) . . ? C36 H35 2.118(4) . . ? C44 H43a 2.120(4) . . ? C15 H21b 2.122(3) . . ? C33 H32 2.128(4) . . ? C1 H5c 2.136(4) . . ? H43a H37a 2.13867(10) . . ? C31 H32 2.139(3) . . ? C6 H7 2.139(3) . . ? H5b H2a 2.14951(13) . . ? C17 H16 2.150(4) . . ? H4 H3 2.15349(12) . . ? C2 H3 2.155(4) . . ? C3 H2a 2.165(3) . . ? C10 H9 2.165(5) . . ? C44 H42b 2.168(3) . . ? H30a H21b 2.1693(2) . 3_456 ? N1 H37b 2.173(3) . . ? C8 H7 2.178(5) . . ? H30a H42a 2.17934(11) . . ? N2 H21b 2.181(3) . . ? N2 H37a 2.183(3) . . ? H11 H35 2.19382(11) . 2_665 ? H13b H43b 2.2071(3) . . ? H4 H5b 2.20952(16) . . ? C15 H16 2.219(4) . . ? O4 O3 2.234(4) . . ? N2 H21a 2.235(3) . . ? H37a H42a 2.2422(3) . . ? C43 H45b 2.246(4) . . ? O3 H19 2.248(3) . 2_665 ? C44 H37a 2.250(3) . . ? H44 H43b 2.2551(4) . . ? C35 H36 2.256(4) . . ? H18 H17 2.26089(15) . . ? C17 H18 2.262(4) . . ? H45a H43b 2.26214(12) . . ? H34 H33 2.26757(13) . . ? C31 H30b 2.270(4) . . ? C9 H8 2.272(5) . . ? C20 H19 2.281(3) . . ? O1 H12c 2.281(2) . . ? C35 H34 2.294(4) . . ? H45c H2a 2.2981(2) . 2_665 ? C15 H20 2.313(4) . . ? O1 C12 2.320(5) . . ? O4 C42 2.328(4) . . ? H12a H5c 2.3325(4) . 3_466 ? O1 O2 2.334(4) . . ? H3 H2a 2.35255(18) . . ? H30b H21b 2.3550(4) . . ? O2 C12 2.355(5) . . ? H45a H2a 2.35830(12) . 2_665 ? H7 H8 2.3603(3) . . ? C40 C41 2.366(5) . . ? O1 C6 2.367(4) . . ? C21 C30 2.371(5) . . ? H21b H16 2.3767(4) . . ? C1 C2 2.381(5) . . ? C7 C9 2.383(6) . . ? O2 H12a 2.383(2) . . ? C21 H30b 2.389(3) . . ? C33 C35 2.391(6) . . ? C20 C16 2.391(5) . . ? C3 H37b 2.392(3) . . ? C8 C10 2.392(6) . . ? C18 C16 2.393(5) . . ? C36 C34 2.393(6) . . ? C6 C10 2.394(5) . . ? C36 C32 2.395(5) . . ? C7 C11 2.397(5) . . ? O4 H42b 2.397(3) . . ? C37 H3 2.399(3) . . ? C31 C35 2.401(6) . . ? C17 C15 2.403(6) . . ? C9 C11 2.405(6) . . ? C4 C1 2.406(5) . . ? C31 C33 2.411(5) . . ? O2 H13c 2.411(3) . . ? C32 C34 2.412(6) . . ? N1 C38 2.412(4) . . ? C17 C19 2.414(6) . . ? C6 C8 2.416(5) . . ? C19 C15 2.422(5) . . ? C21 C37 2.423(5) . . ? O1 H12b 2.424(2) . . ? H10 H11 2.4272(3) . . ? H20 H3 2.42801(12) . . ? O3 C42 2.432(5) . . ? C20 C18 2.432(6) . . ? O2 H12b 2.435(3) . . ? H12c H5c 2.43776(14) . . ? C37 C30 2.438(5) . . ? O1 C5 2.441(5) . . ? O3 H41c 2.444(3) . . ? C42 H37a 2.445(4) . . ? H33 H32 2.44482(13) . . ? C44 C38 2.448(5) . . ? C38 H30a 2.449(3) . . ? H42b H45b 2.44945(10) . . ? C14 H42a 2.450(3) . . ? H43a H42b 2.4544(2) . . ? C13 H44 2.455(4) . . ? O2 C5 2.458(5) . . ? H10 H9 2.4595(3) . . ? N1 H43b 2.460(3) . . ? C3 C13 2.460(5) . . ? H10 H35 2.4626(4) . 2_665 ? O2 H5a 2.469(3) . . ? H30b H16 2.47053(13) . 3_456 ? O1 C3 2.471(4) . . ? C5 H12c 2.473(5) . . ? O2 C3 2.475(4) . . ? C43 H45c 2.476(4) . . ? H7 H4 2.4760(3) . . ? H19 H20 2.47713(18) . . ? C14 C13 2.479(5) . . ? N2 C31 2.480(4) . . ? N1 C44 2.481(4) . . ? C4 C2 2.481(6) . . ? N3 H8 2.481(3) . 1_455 ? O3 H44 2.487(3) . . ? H33 H18 2.48899(12) . 4_745 ? C3 C14 2.490(5) . . ? C7 C4 2.491(5) . . ? H37a H30b 2.49267(10) . . ? C5 C12 2.495(7) . . ? H44 H13a 2.49860(11) . . ? H4 H12a 2.4997(3) . 3_566 ? C21 C16 2.503(5) . . ? C20 C21 2.508(5) . . ? C30 H36 2.508(3) . . ? C14 H3 2.512(3) . . ? C1 H4 2.512(4) . . ? N1 C37 2.515(4) . . ? O1 H13c 2.515(2) . . ? C30 C32 2.518(5) . . ? O4 H21a 2.519(3) . 3_456 ? O1 H11 2.520(2) . . ? C43 H42b 2.521(4) . . ? N1 C4 2.521(4) . . ? C30 C36 2.523(5) . . ? C38 H42a 2.523(3) . . ? C4 C11 2.524(5) . . ? C38 H44 2.529(4) . . ? C16 H7 2.532(3) . . ? C40 H41c 2.534(4) . . ? H4 H2a 2.5344(4) . . ? C3 H13c 2.535(3) . . ? C44 C45 2.536(5) . . ? N2 H3 2.536(3) . . ? N2 C15 2.537(5) . . ? C37 C38 2.540(5) . . ? H43a H33 2.5415(5) . 3_556 ? C12 H5a 2.543(5) . . ? C40 H44 2.545(4) . . ? O2 H5b 2.546(3) . . ? O1 H5c 2.548(2) . . ? C43 C42 2.550(5) . . ? C44 C40 2.550(5) . . ? C14 C43 2.553(5) . . ? H45a H44 2.55320(14) . . ? C37 H30b 2.555(3) . . ? C14 C42 2.558(5) . . ? C37 C44 2.562(5) . . ? C3 C6 2.568(5) . . ? N1 C2 2.571(5) . . ? C44 H13b 2.572(3) . . ? C5 H4 2.572(4) . . ? H5a H12a 2.57337(14) . . ? C2 H4 2.576(4) . . ? N1 H44 2.576(3) . . ? H30a H36 2.57635(10) . . ? C16 H21b 2.577(4) . . ? H44 H42a 2.57883(12) . . ? C43 H37a 2.582(4) . . ? C21 H37b 2.584(3) . . ? H37a H42b 2.58788(13) . . ? N2 C14 2.590(4) . . ? C37 H30a 2.591(3) . . ? H30b H32 2.59252(10) . . ? H3 H2b 2.5957(5) . . ? O4 H42a 2.597(3) . . ? H8 H9 2.60514(14) . . ? N3 H36 2.609(3) . . ? C17 H7 2.611(4) . . ? C20 H21a 2.611(3) . . ? H13a H2b 2.61264(14) . . ? H13c H11 2.6131(5) . . ? H16 H17 2.62061(11) . . ? H34 H35 2.62713(12) . . ? H43a H45b 2.63032(17) . . ? H13c H12b 2.63279(14) . . ? C20 H3 2.636(4) . . ? N2 H36 2.638(3) . . ? H13b H41b 2.6408(3) . 4_656 ? C14 N3 2.641(5) . . ? C4 H7 2.647(3) . . ? O3 C41 2.647(5) . . ? H36 H35 2.64778(14) . . ? H4 H5c 2.65049(14) . . ? C2 H5b 2.651(4) . . ? H20 H2a 2.6529(2) . . ? C38 H13a 2.653(3) . . ? H41b H9 2.6590(2) . 4_746 ? C13 H43b 2.659(4) . . ? C38 H2b 2.663(3) . . ? C14 H43b 2.663(3) . . ? C45 H44 2.665(5) . . ? N3 H32 2.666(3) . 3_456 ? C4 H11 2.668(3) . . ? C15 H7 2.673(3) . . ? H45c H17 2.6735(3) . 2_765 ? H45b H2a 2.68037(12) . 2_665 ? C7 H4 2.683(4) . . ? C30 H21a 2.689(3) . . ? H5a H12c 2.69130(12) . . ? C37 H42a 2.700(3) . . ? N1 H2b 2.700(3) . . ? C16 H21a 2.704(4) . . ? C14 H13a 2.707(3) . . ? C37 H21b 2.708(3) . . ? O1 H5b 2.712(2) . . ? N3 H2b 2.715(3) . . ? C30 H37a 2.717(3) . . ? C33 H41c 2.718(4) . 3_556 ? H13a H8 2.7203(4) . 1_455 ? C30 H32 2.722(3) . . ? N3 H30a 2.732(3) . . ? C14 H13b 2.741(3) . . ? H30a H37a 2.7444(3) . . ? H12c H18 2.74929(10) . 3_466 ? C34 H41c 2.751(5) . 3_556 ? C7 C10 2.753(6) . . ? C44 H45a 2.754(3) . . ? H30b H21a 2.75378(17) . . ? C32 C35 2.755(6) . . ? C1 H2a 2.757(4) . . ? C6 H3 2.757(3) . . ? C5 H12a 2.758(5) . . ? H43b H11 2.75993(14) . . ? C42 H43a 2.761(4) . . ? C21 H16 2.761(4) . . ? H10 H17 2.76561(12) . 2_765 ? O1 C2 2.768(5) . . ? C33 H43a 2.769(4) . 3_456 ? O1 C11 2.769(5) . . ? C17 C20 2.769(6) . . ? C36 H30a 2.770(4) . . ? C36 C33 2.771(6) . . ? C5 H2a 2.772(4) . . ? C30 H21b 2.773(4) . . ? C6 C9 2.773(6) . . ? H43b H45c 2.77651(12) . . ? C2 H13c 2.780(4) . . ? C8 C11 2.780(6) . . ? C19 C16 2.785(5) . . ? C31 H21a 2.786(4) . . ? C31 C34 2.790(6) . . ? H7 H3 2.7907(6) . . ? C18 C15 2.791(5) . . ? C37 H43a 2.799(3) . . ? H44 H42b 2.80029(17) . . ? H16 H32 2.81155(14) . 3_556 ? O2 C4 2.814(5) . . ? C45 H42b 2.815(5) . . ? C32 H30b 2.815(4) . . ? N2 C38 2.820(5) . . ? C18 H7 2.824(4) . . ? H13a H41a 2.82675(17) . 4_656 ? C4 H5b 2.828(3) . . ? H12b H34 2.8320(2) . 2_665 ? C30 H21b 2.834(3) . 3_456 ? H45a H20 2.8344(3) . 2_665 ? H5b H45b 2.8362(3) . 2_664 ? C14 H43a 2.836(3) . . ? H13c H41a 2.8375(4) . 4_656 ? C4 H2a 2.838(3) . . ? H42a H30b 2.83856(19) . . ? H13a H9 2.8443(4) . 1_455 ? C40 H41a 2.850(4) . . ? H45a H43a 2.8511(2) . . ? C12 H5c 2.851(5) . . ? H37b H43a 2.85389(14) . . ? H42a H21a 2.8544(3) . 3_456 ? C1 H13c 2.855(4) . . ? O2 H5c 2.858(3) . 3_466 ? H43a H44 2.8585(6) . . ? C43 H13b 2.861(4) . . ? C38 H36 2.864(4) . . ? C13 C44 2.869(5) . . ? O3 H42b 2.870(3) . . ? N3 H16 2.871(3) . 1_455 ? H5a H2a 2.87181(16) . . ? H43a H45c 2.87195(14) . . ? H12b H5c 2.8733(5) . 3_466 ? C11 H35 2.874(4) . 2_665 ? H34 H11 2.87455(15) . 2_664 ? C30 H42a 2.876(3) . . ? H43a H34 2.87871(17) . 3_556 ? H13a H41b 2.88085(12) . 4_656 ? C20 H7 2.882(4) . . ? C34 H43a 2.883(5) . 3_456 ? C6 N1 2.884(4) . . ? O3 C44 2.886(5) . . ? H37a H21b 2.8928(2) . . ? C45 H2a 2.894(4) . 2_665 ? C40 H45b 2.895(4) . . ? C44 H45b 2.897(3) . . ? H34 H18 2.89732(15) . 4_745 ? H41a H9 2.90095(16) . 4_746 ? O3 H45b 2.904(3) . . ? H8 H32 2.90873(16) . 3_556 ? C7 H37b 2.910(4) . . ? C3 C1 2.912(5) . . ? C4 H13c 2.917(3) . . ? H37b H21b 2.91726(15) . . ? H37b H7 2.9198(3) . . ? C42 C38 2.921(5) . . ? C13 H11 2.924(4) . . ? H45c H2b 2.92421(14) . 2_665 ? C3 H13a 2.926(4) . . ? H41a H5c 2.93162(13) . 2_665 ? H12b H41c 2.93226(15) . 4_656 ? C13 C2 2.933(6) . . ? C17 H10 2.933(4) . 2_764 ? C15 H37b 2.934(3) . . ? C13 H2b 2.934(4) . . ? N1 C43 2.935(5) . . ? C42 H45b 2.938(4) . . ? C21 H37a 2.941(3) . . ? N1 H11 2.944(3) . . ? C44 H37b 2.946(4) . . ? N2 H20 2.947(3) . . ? C3 C37 2.950(4) . . ? C14 H30a 2.950(3) . . ? C2 H13a 2.952(4) . . ? C15 H3 2.959(3) . . ? C35 H11 2.960(4) . 2_664 ? C21 H20 2.960(3) . . ? C19 H7 2.961(4) . . ? H34 H41c 2.9635(5) . 3_556 ? C6 H37b 2.972(3) . . ? H33 H9 2.97253(17) . 3_456 ? H12b H18 2.97366(14) . 3_466 ? C13 C38 2.978(5) . . ? H13c H41b 2.9795(3) . 4_656 ? C9 H41a 2.980(4) . 4_756 ? C38 H37a 2.981(4) . . ? C19 H17 2.984(5) . . ? H19 H9 2.98474(12) . 2_764 ? O2 C13 2.986(5) . . ? C19 H9 2.986(4) . 2_764 ? H43b H45b 2.98668(12) . . ? H42a H21b 2.98799(16) . 3_456 ? H5a H45b 2.99672(13) . 2_664 ? H30a H16 2.99755(16) . 3_456 ? O2 H13a 2.998(3) . . ? C5 C4 2.998(5) . . ? O1 H12a 3.000(2) . . ? C5 C2 3.002(6) . . ? O3 H41a 3.002(3) . . ? C21 C31 3.005(5) . . ? N2 C20 3.008(4) . . ? C30 C38 3.009(5) . . ? C10 H35 3.011(5) . 2_665 ? N2 C36 3.012(5) . . ? O2 H4 3.017(3) . . ? C12 H5c 3.019(5) . 3_466 ? C3 C38 3.019(5) . . ? C11 H43b 3.021(4) . . ? O1 H5a 3.022(2) . . ? C38 H37b 3.027(4) . . ? C32 H30a 3.028(4) . . ? H30b H21b 3.0334(5) . 3_456 ? H13b H11 3.0337(5) . . ? H13c H2b 3.03462(14) . . ? C2 H45c 3.036(4) . 2_664 ? H8 H2b 3.0357(5) . 1_655 ? H8 H16 3.03619(12) . . ? H20 H21a 3.03772(17) . . ? H44 H45b 3.03866(17) . . ? C37 C42 3.041(5) . . ? N1 H37a 3.042(3) . . ? H20 H36 3.0426(4) . . ? H7 H16 3.04411(17) . . ? H21a H41b 3.04906(14) . 3_556 ? C12 H18 3.049(5) . 3_466 ? H21a H16 3.0509(5) . . ? C18 H10 3.051(4) . 2_764 ? N3 H13a 3.052(3) . . ? C31 H21b 3.059(4) . 3_456 ? O2 H12c 3.060(3) . . ? C38 H3 3.061(4) . . ? C13 H41b 3.063(4) . 4_656 ? O3 H45a 3.064(3) . . ? H13c H41c 3.06439(15) . 4_656 ? C20 H41b 3.068(3) . 3_556 ? H5b H12a 3.0698(6) . 3_566 ? C7 H3 3.074(4) . . ? C37 C43 3.074(5) . . ? C42 H30a 3.084(3) . . ? H20 H41b 3.08417(12) . 3_556 ? C44 H13a 3.089(3) . . ? O3 H42a 3.098(3) . . ? C42 C45 3.106(6) . . ? C30 H16 3.107(3) . 3_456 ? H19 H33 3.1135(3) . 4_755 ? C4 H12a 3.121(3) . 3_566 ? H33 H41c 3.1218(2) . 3_556 ? C43 H37b 3.129(4) . . ? C4 H5c 3.130(3) . . ? H18 H45c 3.1334(6) . 2_764 ? C5 H12a 3.142(5) . 3_566 ? H45a H13b 3.14365(12) . . ? C41 H13c 3.144(4) . 4_646 ? C4 H37b 3.145(3) . . ? C2 H5a 3.147(4) . . ? O4 H10 3.152(3) . 4_746 ? N3 H42a 3.153(3) . . ? H45b H34 3.1568(5) . 3_556 ? C21 H30a 3.157(3) . 3_556 ? H37a H44 3.1586(3) . . ? O1 N1 3.160(3) . . ? H37b H43b 3.16042(15) . . ? H12c H34 3.16269(16) . 2_665 ? H37a H43b 3.16630(12) . . ? C38 H8 3.171(4) . 1_455 ? C32 H41c 3.175(4) . 3_556 ? C32 H21a 3.176(4) . . ? C34 H11 3.178(5) . 2_664 ? C40 H21a 3.180(4) . 3_456 ? C43 H42a 3.185(4) . . ? H12b H41a 3.1868(3) . 4_656 ? O3 H5b 3.188(3) . 2_665 ? C18 H9 3.197(4) . 2_764 ? H30a H21a 3.1989(3) . 3_456 ? C21 H3 3.203(3) . . ? C8 H32 3.204(4) . 3_556 ? C13 H41a 3.205(4) . 4_656 ? C41 H21a 3.207(4) . 3_456 ? C35 H41c 3.208(5) . 3_556 ? C40 H41b 3.209(4) . . ? C14 H2b 3.216(3) . . ? C9 H41b 3.217(4) . 4_756 ? N1 C11 3.217(5) . . ? C12 H13c 3.221(5) . . ? C15 H17 3.223(4) . . ? C12 H4 3.223(5) . 3_466 ? H7 H17 3.2236(3) . . ? O2 N1 3.225(4) . . ? H13b H41a 3.2297(3) . 4_656 ? C34 H42b 3.231(5) . 3_456 ? C5 H12b 3.233(5) . . ? C21 H30a 3.234(4) . . ? C9 H33 3.235(4) . 3_556 ? O1 C13 3.237(4) . . ? C12 H5b 3.237(5) . . ? C3 H20 3.237(3) . . ? C19 H4 3.239(4) . . ? H4 H5a 3.2390(3) . . ? C15 C37 3.239(5) . . ? C4 C13 3.241(5) . . ? C30 H37b 3.242(3) . . ? N3 H30b 3.242(3) . 3_456 ? H30a H32 3.24734(13) . . ? O1 H3 3.252(2) . . ? H12a H18 3.25246(13) . 3_466 ? C10 H43b 3.253(5) . . ? C14 C30 3.254(5) . . ? H43b H35 3.25418(15) . 2_665 ? H43a H42a 3.2571(4) . . ? N1 H4 3.262(3) . . ? C18 H33 3.267(4) . 4_755 ? C20 H18 3.270(4) . . ? C41 H9 3.272(4) . 4_746 ? C1 H2b 3.272(4) . . ? H13c H43b 3.2745(2) . . ? C8 H13a 3.279(4) . 1_655 ? O1 H2a 3.280(2) . . ? H42b H35 3.2809(3) . 3_556 ? C10 H41a 3.282(5) . 4_756 ? C7 H11 3.284(4) . . ? H4 H19 3.28439(16) . . ? H10 H43b 3.2852(4) . . ? H36 H2b 3.28656(15) . . ? C32 H36 3.290(4) . . ? H12c H5b 3.29106(13) . . ? H12a H5c 3.2934(5) . . ? C14 H42b 3.298(3) . . ? H17 H35 3.2990(2) . 1_655 ? C8 H10 3.300(5) . . ? C3 H13b 3.306(3) . . ? C35 H33 3.309(5) . . ? C11 H4 3.309(4) . . ? H42b H34 3.3097(5) . 3_556 ? O1 H12a 3.311(3) . 3_566 ? C3 H5b 3.311(3) . . ? C33 H18 3.312(4) . 4_745 ? C6 H10 3.312(3) . . ? C20 H4 3.313(3) . . ? H45a H5b 3.31497(17) . 2_665 ? C13 H3 3.315(4) . . ? H5a H12b 3.31533(17) . . ? C9 H11 3.316(4) . . ? N3 H44 3.318(3) . . ? H21a H32 3.3177(2) . . ? N2 H42a 3.320(3) . . ? C3 H7 3.322(4) . . ? H4 H20 3.32212(13) . . ? H7 H12a 3.32414(18) . 3_566 ? H37a H3 3.32558(14) . . ? C13 C43 3.327(5) . . ? C33 H35 3.329(4) . . ? C14 H13c 3.329(3) . . ? C9 H13a 3.330(4) . 1_655 ? C41 H13b 3.331(4) . 4_646 ? C2 C38 3.333(5) . . ? C37 H44 3.334(3) . . ? C19 O3 3.335(5) . 2_664 ? H21a H41c 3.33589(17) . 3_556 ? C16 H8 3.337(4) . . ? O3 C45 3.337(6) . . ? C5 H41a 3.337(5) . 2_664 ? C41 H13a 3.338(4) . 4_646 ? C7 C3 3.338(5) . . ? H5a H41a 3.3385(3) . 2_664 ? O2 H3 3.340(3) . . ? C32 H34 3.340(4) . . ? C17 H19 3.341(4) . . ? C7 H9 3.342(4) . . ? C31 H33 3.343(3) . . ? C6 H8 3.346(3) . . ? C3 H11 3.349(3) . . ? H19 H5b 3.3528(3) . . ? C38 H13b 3.354(3) . . ? O2 H5c 3.356(3) . . ? C31 H35 3.358(4) . . ? N1 H43a 3.359(3) . . ? H45a H42b 3.36008(14) . . ? O3 H33 3.361(3) . 3_456 ? C2 H20 3.362(4) . . ? C12 H34 3.363(5) . 2_665 ? C18 H12c 3.364(4) . 3_566 ? N2 C3 3.366(4) . . ? C45 H34 3.367(5) . 3_556 ? C20 H21b 3.367(3) . . ? H7 H18 3.37257(16) . . ? C42 H21a 3.373(4) . 3_456 ? C36 H32 3.375(4) . . ? C35 H42b 3.376(5) . 3_456 ? N1 N3 3.379(4) . . ? C37 H43b 3.380(3) . . ? C32 H21b 3.380(4) . 3_456 ? C11 H7 3.381(4) . . ? C34 H32 3.384(4) . . ? C18 H20 3.385(5) . . ? H37b H30b 3.38694(17) . . ? C2 H45a 3.387(4) . 2_664 ? H5b H41a 3.38837(15) . 2_664 ? C5 H45b 3.388(5) . 2_664 ? H18 H9 3.39002(15) . 2_764 ? H17 H36 3.3906(4) . 1_655 ? C9 H7 3.393(5) . . ? C40 C45 3.394(6) . . ? C11 H9 3.396(4) . . ? C30 N3 3.396(5) . . ? H7 H12c 3.39767(18) . 3_566 ? C4 H2b 3.399(4) . . ? C11 H13c 3.402(4) . . ? C18 H16 3.402(4) . . ? C17 H8 3.405(4) . . ? C42 H43b 3.410(4) . . ? H21b H32 3.4125(4) . 3_556 ? H13b H9 3.4136(7) . 1_455 ? C44 N3 3.418(5) . . ? C45 H17 3.422(5) . 2_765 ? C3 C11 3.423(5) . . ? H34 H45c 3.4234(3) . 3_456 ? C16 H18 3.425(3) . . ? C7 C16 3.427(5) . . ? C37 H21a 3.427(3) . . ? C38 H32 3.427(4) . 3_456 ? C37 H42b 3.428(3) . . ? C20 H37b 3.431(3) . . ? H13c H44 3.43170(18) . . ? C6 H5a 3.435(3) . 3_566 ? C20 H16 3.436(4) . . ? H45a H19 3.4365(7) . 2_665 ? C42 H45a 3.437(3) . . ? C17 H45c 3.437(4) . 2_764 ? C6 H12a 3.438(3) . 3_566 ? C36 H20 3.442(4) . . ? C40 H45a 3.442(4) . . ? C40 H19 3.442(4) . 2_665 ? C34 H36 3.443(4) . . ? O1 H34 3.443(2) . 2_665 ? C43 H33 3.444(4) . 3_556 ? H13a H43b 3.4449(5) . . ? C16 H10 3.446(3) . 2_764 ? C41 H12b 3.448(4) . 4_646 ? C43 C40 3.453(5) . . ? N2 N1 3.454(4) . . ? N1 H2a 3.455(3) . . ? C14 C2 3.456(5) . . ? C35 H10 3.457(5) . 2_664 ? H17 H2b 3.4606(4) . 1_655 ? C10 H8 3.463(4) . . ? C33 H37a 3.468(4) . 3_456 ? H5b H45c 3.4686(4) . 2_664 ? C15 H19 3.469(3) . . ? H5b H12a 3.4716(2) . . ? C10 O4 3.472(5) . 4_756 ? H10 H42b 3.47257(19) . 4_756 ? H42a H16 3.47352(16) . 3_456 ? C36 H21a 3.476(4) . . ? C19 H3 3.479(4) . . ? H30a H37b 3.4813(3) . . ? C15 O4 3.484(4) . 3_556 ? C36 H34 3.486(4) . . ? H13b H41c 3.48819(18) . 4_656 ? C36 H30b 3.490(4) . . ? C20 H2a 3.491(4) . . ? C36 N3 3.494(5) . . ? C45 H13b 3.495(5) . . ? H30a H30b 3.4956(7) . 3_456 ? H19 H44 3.4959(4) . 2_664 ? C32 H16 3.496(4) . 3_456 ? C21 H42a 3.499(3) . 3_556 ? C15 H41b 3.503(3) . 3_556 ? C19 H41b 3.508(4) . 3_556 ? H45a H2b 3.51233(18) . 2_665 ? C16 H20 3.515(4) . . ? C18 H45c 3.515(5) . 2_764 ? C13 C41 3.518(6) . 4_656 ? H19 H12b 3.51877(19) . 3_566 ? H13b H35 3.5217(3) . 2_665 ? C8 N3 3.522(5) . 1_655 ? C16 H30b 3.523(4) . 3_556 ? C1 H5c 3.524(4) . 3_466 ? N2 N3 3.524(4) . . ? H10 H41a 3.5264(5) . 4_756 ? H13c H12a 3.52990(16) . . ? C9 C41 3.531(6) . 4_756 ? H19 H12a 3.53096(14) . 3_566 ? H13c H3 3.5325(2) . . ? C6 H13c 3.532(4) . . ? H37b H4 3.53961(18) . . ? O2 H45c 3.541(3) . 2_664 ? H10 H41b 3.5440(7) . 4_756 ? C20 H17 3.544(4) . . ? C7 H12a 3.545(4) . 3_566 ? H4 H12b 3.5464(3) . 3_566 ? C21 O4 3.551(4) . 3_556 ? H43b H42b 3.5532(2) . . ? C11 H5a 3.555(4) . 3_566 ? H37b H42a 3.5561(3) . . ? C8 H37b 3.565(4) . . ? C6 H43b 3.565(3) . . ? H4 H2b 3.5655(6) . . ? H30b H36 3.5673(3) . . ? H4 H11 3.56828(19) . . ? H10 H18 3.56876(16) . 2_765 ? C32 H37a 3.569(4) . 3_456 ? C43 H34 3.569(4) . 3_556 ? C20 C3 3.571(5) . . ? C7 C15 3.573(5) . . ? O3 C33 3.574(5) . 3_456 ? H3 H36 3.5744(3) . . ? C8 H33 3.578(4) . 3_556 ? C37 N3 3.580(5) . . ? C36 H41c 3.584(4) . 3_556 ? C31 H41c 3.584(4) . 3_556 ? C12 H7 3.584(5) . 3_466 ? C31 H21b 3.585(4) . . ? C17 C7 3.586(6) . . ? H5b H2b 3.5907(3) . . ? H13c H34 3.59248(19) . 2_665 ? C2 H45b 3.599(4) . 2_664 ? C8 H41a 3.599(4) . 4_756 ? C44 H30a 3.601(3) . . ? N2 C32 3.602(4) . . ? H30a H21b 3.6020(7) . . ? H45a H17 3.6039(5) . 2_765 ? O1 C7 3.606(4) . . ? C34 H37a 3.607(4) . 3_456 ? C13 C11 3.608(6) . . ? C13 H37b 3.610(4) . . ? H12b H5c 3.6123(3) . . ? H5b H12b 3.6156(7) . 3_566 ? H37b H20 3.61614(18) . . ? C13 H12b 3.618(4) . . ? C42 H30b 3.621(4) . . ? C10 H41b 3.624(5) . 4_756 ? H19 H2a 3.6259(5) . . ? C14 H30b 3.628(3) . . ? H37b H21a 3.62830(15) . . ? H2a H5c 3.6283(2) . . ? C32 H43a 3.629(4) . 3_456 ? C19 H33 3.629(4) . 4_755 ? C44 H45c 3.630(3) . . ? C45 H5b 3.631(5) . 2_665 ? H8 H17 3.63330(19) . . ? C4 H5a 3.633(3) . . ? C2 N3 3.634(5) . . ? H37b H44 3.6347(4) . . ? C11 H34 3.635(4) . 2_665 ? C21 H36 3.635(4) . . ? H43a H18 3.6352(4) . 2_765 ? H5b H3 3.63574(17) . . ? C34 H18 3.636(5) . 4_745 ? C42 N3 3.637(5) . . ? H32 H9 3.63704(16) . 3_456 ? H44 H9 3.6398(6) . 1_455 ? C13 H41c 3.642(4) . 4_656 ? C2 C12 3.645(6) . . ? C4 C12 3.646(6) . . ? C34 H12b 3.649(4) . 2_664 ? C4 H12c 3.652(3) . . ? C13 C1 3.653(5) . . ? O3 H41b 3.655(3) . . ? C8 H16 3.655(4) . . ? C45 H18 3.660(5) . 2_765 ? C3 C5 3.661(5) . . ? C10 H17 3.663(4) . 2_765 ? C19 H10 3.665(4) . 2_764 ? C20 H9 3.668(3) . 2_764 ? C13 N3 3.671(5) . . ? C7 H5a 3.671(4) . 3_566 ? C7 H16 3.673(4) . . ? C41 H10 3.681(5) . 4_746 ? C31 H16 3.681(3) . 3_456 ? O3 C43 3.682(5) . . ? C13 H9 3.682(4) . 1_455 ? C18 C12 3.684(6) . 3_566 ? C7 H12c 3.687(4) . 3_566 ? C21 H7 3.687(3) . . ? C32 N3 3.690(5) . 3_556 ? C6 C1 3.690(5) . . ? C42 C41 3.691(6) . . ? C10 C41 3.693(7) . 4_756 ? C21 C36 3.696(6) . . ? C6 C13 3.700(5) . . ? O1 H2b 3.703(2) . . ? C21 C32 3.703(5) . . ? C41 H5c 3.704(4) . 2_665 ? C16 H37b 3.704(4) . . ? O4 C44 3.704(4) . . ? C37 H36 3.705(3) . . ? C38 H30b 3.706(4) . . ? C2 H12b 3.714(4) . . ? C16 N3 3.714(5) . 1_655 ? C11 H37b 3.720(4) . . ? N3 H17 3.723(3) . 1_455 ? C15 C30 3.726(5) . . ? C1 H3 3.726(4) . . ? N2 C16 3.731(5) . . ? C30 C42 3.731(5) . . ? C5 H12b 3.731(5) . 3_566 ? C18 C10 3.731(6) . 2_764 ? N3 H21b 3.734(3) . 3_456 ? C7 N1 3.735(5) . . ? C4 H12b 3.735(3) . . ? O4 H45b 3.738(3) . . ? C13 H8 3.739(4) . 1_455 ? O4 H9 3.741(2) . 4_746 ? C18 H12a 3.742(4) . 3_566 ? C41 H42b 3.746(5) . . ? C45 H20 3.750(5) . 2_665 ? C33 C41 3.751(6) . 3_556 ? C9 H32 3.753(4) . 3_556 ? C43 C34 3.753(6) . 3_556 ? C18 C9 3.754(6) . 2_764 ? C42 H37b 3.757(4) . . ? C11 C35 3.758(6) . 2_665 ? C43 C33 3.758(6) . 3_556 ? O3 H18 3.758(3) . 2_665 ? C14 C4 3.762(5) . . ? C3 H43b 3.765(3) . . ? C40 H5b 3.765(4) . 2_665 ? C7 H10 3.765(4) . . ? C31 C37 3.767(5) . . ? C2 H12a 3.769(4) . . ? C8 H11 3.770(4) . . ? C18 H12b 3.770(4) . 3_566 ? C3 N3 3.770(5) . . ? C3 H37a 3.771(3) . . ? C17 C21 3.771(5) . . ? C34 C41 3.773(7) . 3_556 ? C2 H37b 3.773(4) . . ? C16 H30a 3.774(3) . 3_556 ? C12 H19 3.774(5) . 3_466 ? C16 H32 3.774(3) . 3_556 ? C36 C38 3.775(5) . . ? C8 C4 3.776(6) . . ? C14 C40 3.778(5) . . ? O3 H32 3.778(3) . 3_456 ? C17 H35 3.780(4) . 1_655 ? C11 H13b 3.784(4) . . ? C30 C35 3.786(6) . . ? N2 C44 3.786(4) . . ? C43 H11 3.787(4) . . ? C4 C10 3.787(5) . . ? C40 H32 3.791(4) . 3_456 ? C38 H13c 3.792(3) . . ? C16 O4 3.793(4) . 3_556 ? C36 H33 3.793(4) . . ? C35 H43a 3.793(5) . 3_456 ? N1 C1 3.794(5) . . ? C36 H21b 3.795(4) . 3_456 ? C19 H12a 3.795(4) . 3_566 ? C30 C33 3.797(5) . . ? C21 H32 3.800(3) . . ? C12 H5b 3.801(5) . 3_466 ? C37 H7 3.801(3) . . ? C32 H35 3.803(4) . . ? O4 H21b 3.803(3) . 3_456 ? C14 H36 3.806(3) . . ? C1 H11 3.807(4) . . ? C42 H21b 3.808(4) . 3_456 ? C19 C21 3.812(5) . . ? C20 C37 3.813(5) . . ? C16 H42a 3.815(3) . 3_556 ? C12 H41c 3.817(5) . 4_656 ? C1 H12a 3.817(4) . 3_566 ? C15 H18 3.819(3) . . ? C40 C38 3.819(5) . . ? C8 C16 3.821(6) . . ? O1 H5a 3.822(3) . 3_566 ? C43 C38 3.826(5) . . ? C17 N3 3.826(5) . 1_655 ? C31 H37a 3.826(4) . 3_456 ? C20 O4 3.827(4) . 3_556 ? C35 H32 3.830(5) . . ? C35 H41b 3.831(5) . 3_556 ? C19 H2a 3.831(5) . . ? C44 H13c 3.832(3) . . ? C35 H37a 3.832(5) . 3_456 ? C2 C45 3.833(6) . 2_664 ? C34 H45b 3.833(5) . 3_456 ? C3 C44 3.833(5) . . ? C4 C12 3.835(6) . 3_566 ? C19 H21a 3.835(4) . . ? C11 H3 3.836(4) . . ? O4 H44 3.837(2) . . ? C7 C12 3.838(6) . 3_566 ? C9 O4 3.839(5) . 4_756 ? C31 N3 3.841(5) . . ? C33 H36 3.844(4) . . ? C35 H13b 3.845(5) . 2_664 ? O2 H41a 3.846(3) . 4_656 ? C7 C37 3.847(5) . . ? N3 H3 3.847(3) . . ? N1 C42 3.847(4) . . ? C5 O3 3.848(6) . 2_664 ? C2 H5c 3.848(4) . . ? C4 H20 3.848(3) . . ? O2 H45b 3.848(3) . 2_664 ? C6 C2 3.848(5) . . ? C6 H9 3.848(3) . . ? C33 H9 3.848(4) . 3_456 ? C31 C38 3.849(5) . . ? C13 C37 3.852(5) . . ? O3 C32 3.855(5) . 3_456 ? C10 H7 3.855(4) . . ? C14 C21 3.857(5) . . ? C20 H45a 3.858(4) . 2_664 ? C19 C9 3.859(6) . 2_764 ? C17 C10 3.859(6) . 2_764 ? C33 H19 3.860(4) . 4_745 ? C20 C4 3.862(5) . . ? C21 C30 3.862(5) . 3_556 ? C17 H21a 3.863(4) . . ? C32 H8 3.866(4) . 3_456 ? C20 C7 3.867(5) . . ? O2 H12c 3.869(3) . 3_466 ? C37 H20 3.870(3) . . ? C16 H19 3.872(4) . . ? N2 H32 3.873(3) . . ? C7 C18 3.877(6) . . ? C40 H43a 3.879(4) . . ? C18 H4 3.880(4) . . ? C11 H8 3.880(4) . . ? C45 H2b 3.882(4) . 2_665 ? C5 C12 3.885(7) . 3_566 ? C15 H30b 3.886(3) . . ? C30 H3 3.887(3) . . ? O3 H5a 3.887(3) . 2_665 ? C36 H30b 3.887(4) . 3_456 ? C10 H43a 3.888(5) . . ? C2 H13b 3.889(4) . . ? C12 H4 3.891(5) . . ? N1 H42a 3.892(3) . . ? C2 H36 3.894(4) . . ? O2 H13b 3.894(3) . . ? C21 H41b 3.895(3) . 3_556 ? C20 H36 3.899(4) . . ? C14 C45 3.899(5) . . ? C17 H36 3.900(4) . 1_655 ? C36 H41b 3.901(4) . 3_556 ? C31 H34 3.902(4) . . ? C32 C40 3.903(5) . 3_556 ? C6 C37 3.903(5) . . ? C45 H37a 3.904(4) . . ? C34 H13c 3.908(4) . 2_664 ? O3 H12b 3.910(3) . 4_646 ? C17 H20 3.911(4) . . ? C20 C41 3.911(5) . 3_556 ? C31 H20 3.912(3) . . ? C9 H18 3.915(5) . 2_765 ? C45 H33 3.916(5) . 3_556 ? C11 C43 3.917(5) . . ? O1 H13a 3.918(2) . . ? C43 H13a 3.919(4) . . ? C15 H37a 3.920(3) . . ? C19 H16 3.920(4) . . ? C38 H42b 3.921(4) . . ? C10 H33 3.922(5) . 3_556 ? O1 H7 3.924(2) . . ? C10 H5a 3.925(4) . 3_566 ? C41 H5b 3.926(4) . 2_665 ? C10 H42b 3.929(5) . 4_756 ? C17 H2b 3.931(4) . 1_655 ? O2 C5 3.934(5) . 3_466 ? C17 H12c 3.935(4) . 3_566 ? C9 H43b 3.938(4) . . ? C13 H35 3.940(4) . 2_665 ? C38 H21b 3.941(3) . 3_456 ? C45 H5a 3.942(5) . 2_665 ? C36 H17 3.942(4) . 1_455 ? C19 H5b 3.945(4) . . ? C5 H2b 3.945(4) . . ? C17 H21b 3.946(4) . . ? C9 H19 3.947(5) . 2_765 ? O3 H9 3.947(3) . 1_455 ? C6 C14 3.947(5) . . ? C35 H13c 3.951(4) . 2_664 ? O1 H13b 3.951(2) . . ? C6 C12 3.951(6) . 3_566 ? C42 H41c 3.952(4) . . ? C8 C32 3.955(5) . 3_556 ? C40 H37a 3.956(4) . . ? C36 H37a 3.957(4) . 3_456 ? C19 H45a 3.957(5) . 2_664 ? C18 H34 3.957(4) . 4_755 ? C15 H42a 3.959(3) . 3_556 ? C34 H41b 3.961(5) . 3_556 ? C15 H30a 3.962(3) . 3_556 ? N2 C42 3.963(4) . . ? C45 H42a 3.964(4) . . ? C4 H13a 3.966(4) . . ? C35 H17 3.966(5) . 1_455 ? C9 H43a 3.966(4) . . ? C16 H3 3.969(4) . . ? C21 H30b 3.970(4) . 3_556 ? C2 H8 3.970(4) . 1_455 ? C34 C45 3.970(7) . 3_456 ? C15 H4 3.970(3) . . ? C12 H41a 3.973(5) . 4_656 ? C4 C37 3.975(4) . . ? C38 H43b 3.975(4) . . ? C38 H2a 3.975(3) . . ? C17 H9 3.976(4) . 2_764 ? C4 H5a 3.976(3) . 3_566 ? C3 C15 3.977(5) . . ? C10 C43 3.980(6) . . ? O4 C32 3.981(5) . 3_456 ? C44 H3 3.984(3) . . ? C19 H12b 3.984(4) . 3_566 ? C4 H13b 3.985(3) . . ? C3 H44 3.986(3) . . ? C32 C41 3.988(6) . 3_556 ? C40 C33 3.990(6) . 3_456 ? C41 H34 3.993(5) . 3_456 ? O3 H5c 3.993(3) . 2_665 ? C1 H13a 3.993(4) . . ? C31 H30b 3.994(4) . 3_456 ? O3 H20 3.997(3) . 2_665 ? C41 H42a 4.000(4) . . ? C42 H13b 4.002(3) . . ? C15 H10 4.004(3) . 2_764 ? C30 H20 4.004(3) . . ? C33 H42b 4.005(5) . 3_456 ? C11 C34 4.007(6) . 2_665 ? C41 C35 4.008(7) . 3_456 ? C13 H45a 4.009(4) . . ? C19 C12 4.011(6) . 3_566 ? C10 C35 4.013(7) . 2_665 ? C41 H20 4.013(4) . 3_456 ? C43 H10 4.014(4) . . ? C38 H16 4.016(4) . 1_455 ? C13 H2a 4.017(4) . . ? C19 C7 4.019(5) . . ? C19 H12c 4.020(4) . 3_566 ? C5 H45c 4.028(4) . 2_664 ? C19 C4 4.029(5) . . ? C11 H43a 4.031(4) . . ? C30 H21a 4.031(3) . 3_456 ? C35 H30a 4.035(4) . . ? C7 H32 4.036(4) . 3_556 ? C2 H5c 4.037(4) . 3_466 ? C8 H2b 4.037(4) . 1_655 ? C40 H33 4.039(4) . 3_456 ? C41 H5a 4.039(4) . 2_665 ? C32 H21b 4.040(4) . . ? C17 C8 4.040(6) . . ? C5 C41 4.044(6) . 2_664 ? C15 C41 4.055(5) . 3_556 ? C9 C33 4.056(6) . 3_556 ? C6 C5 4.059(5) . 3_566 ? C21 C31 4.064(5) . 3_556 ? O1 C12 4.074(6) . 3_566 ? C16 C30 4.080(5) . 3_556 ? C20 C2 4.085(6) . . ? C30 N3 4.091(5) . 3_556 ? C7 C5 4.095(6) . 3_566 ? C30 C44 4.102(5) . . ? C37 C32 4.109(5) . 3_556 ? C15 C31 4.121(5) . . ? C8 C33 4.125(6) . 3_556 ? O4 C33 4.130(5) . 3_456 ? O1 C10 4.134(5) . . ? C2 C37 4.136(5) . . ? C16 C37 4.139(5) . . ? C18 C45 4.141(7) . 2_764 ? C8 C38 4.172(6) . 1_655 ? C1 C11 4.175(6) . . ? C21 C42 4.177(5) . 3_556 ? C18 O3 4.178(5) . 2_664 ? C20 C36 4.179(6) . . ? C34 C42 4.182(6) . 3_456 ? C13 C12 4.184(6) . . ? O2 C6 4.187(4) . . ? C14 O3 4.190(5) . . ? C37 C33 4.193(6) . 3_556 ? C3 C12 4.194(6) . . ? N2 C2 4.196(5) . . ? C18 C33 4.196(6) . 4_755 ? C3 C21 4.196(5) . . ? O3 C38 4.197(5) . . ? C19 C10 4.199(6) . 2_764 ? C21 C40 4.201(5) . 3_556 ? C36 C41 4.207(6) . 3_556 ? C21 C41 4.207(6) . 3_556 ? C17 C45 4.209(6) . 2_764 ? C31 C41 4.212(6) . 3_556 ? C20 C30 4.212(5) . . ? N1 C10 4.213(5) . . ? C19 C3 4.219(5) . . ? C40 N3 4.226(5) . . ? C13 C45 4.239(6) . . ? O1 O2 4.241(4) . 3_566 ? C5 C11 4.242(6) . 3_466 ? N1 C45 4.244(5) . . ? C21 C32 4.244(5) . 3_556 ? C3 C43 4.269(5) . . ? C5 C45 4.271(6) . 2_664 ? C9 C13 4.272(6) . 1_655 ? C9 C4 4.272(6) . . ? C31 O4 4.275(5) . 3_556 ? C5 C40 4.276(6) . 2_664 ? C6 C43 4.288(5) . . ? C37 C36 4.290(5) . . ? C21 C38 4.291(5) . . ? C15 C4 4.294(5) . . ? C13 C35 4.295(6) . 2_665 ? C33 C45 4.296(7) . 3_456 ? C18 C21 4.296(5) . . ? C20 O3 4.297(4) . 2_664 ? C8 C15 4.299(6) . . ? C30 C34 4.300(5) . . ? C13 C42 4.302(5) . . ? C42 C35 4.308(6) . 3_556 ? C12 C41 4.308(7) . 4_656 ? C6 C5 4.312(6) . . ? C12 C34 4.314(7) . 2_665 ? C8 C13 4.314(6) . 1_655 ? C7 C21 4.315(5) . . ? C20 C31 4.315(5) . . ? C9 C32 4.316(6) . 3_556 ? C14 C11 4.317(5) . . ? N2 C35 4.321(5) . . ? C17 C9 4.322(6) . 2_764 ? O1 C34 4.324(5) . 2_665 ? O2 C38 4.326(4) . . ? C10 C40 4.342(6) . 4_756 ? C11 O4 4.349(5) . 4_756 ? O2 C45 4.354(5) . 2_664 ? C8 C41 4.357(6) . 4_756 ? C9 N3 4.358(6) . 1_655 ? C21 N3 4.359(5) . 3_556 ? C6 C15 4.363(5) . . ? C20 C6 4.367(5) . . ? C31 N3 4.369(5) . 3_556 ? O3 C34 4.372(6) . 3_456 ? C16 C42 4.372(5) . 3_556 ? C32 C38 4.382(5) . 3_556 ? C31 C37 4.382(5) . 3_456 ? C17 O4 4.386(5) . 3_556 ? C9 C43 4.387(6) . . ? O2 C14 4.387(4) . . ? C8 C37 4.388(5) . . ? C8 C5 4.390(6) . 3_566 ? N2 C19 4.393(5) . . ? C7 N3 4.408(5) . 1_655 ? C16 C10 4.411(5) . 2_764 ? C7 C14 4.418(5) . . ? C17 C36 4.420(6) . 1_655 ? C16 C32 4.423(5) . 3_556 ? C17 C35 4.425(6) . 1_655 ? C19 C41 4.426(6) . 3_556 ? C15 C36 4.432(6) . . ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC C4 O1 C1 115.3(3) . . . ? H17 C17 C16 140.5(4) . . . ? H17 C17 C18 95.9(4) . . . ? C16 C17 C18 121.1(4) . . . ? C37 N2 C21 110.3(3) . . . ? C37 N2 C30 111.2(3) . . . ? C21 N2 C30 106.2(2) . . . ? H20 C20 C15 132.0(3) . . . ? H20 C20 C19 107.2(3) . . . ? C15 C20 C19 120.8(4) . . . ? H19 C19 C20 130.0(5) . . . ? H19 C19 C18 111.5(4) . . . ? C20 C19 C18 118.4(4) . . . ? C2 O2 C1 113.9(3) . . . ? H7 C7 C8 121.5(4) . . . ? H7 C7 C6 117.6(3) . . . ? C8 C7 C6 120.7(4) . . . ? H3 C3 N1 107.2(3) . . . ? H3 C3 C2 112.2(3) . . . ? H3 C3 C4 100.2(3) . . . ? N1 C3 C2 117.8(3) . . . ? N1 C3 C4 112.1(3) . . . ? C2 C3 C4 106.0(3) . . . ? C11 C6 C7 119.4(3) . . . ? C11 C6 C4 121.9(3) . . . ? C7 C6 C4 118.7(3) . . . ? C13 N1 C3 114.2(3) . . . ? C13 N1 C14 114.9(3) . . . ? C3 N1 C14 115.4(3) . . . ? H8 C8 C9 129.3(4) . . . ? H8 C8 C7 108.9(4) . . . ? C9 C8 C7 119.4(4) . . . ? H18 C18 C17 134.6(5) . . . ? H18 C18 C19 104.1(4) . . . ? C17 C18 C19 119.6(4) . . . ? N1 C14 C38 108.5(3) . . . ? N1 C14 C44 109.6(3) . . . ? N1 C14 C37 110.8(3) . . . ? C38 C14 C44 106.6(3) . . . ? C38 C14 C37 111.6(3) . . . ? C44 C14 C37 109.7(3) . . . ? H21b C21 H21a 98.0(3) . . . ? H21b C21 N2 118.3(3) . . . ? H21b C21 C15 111.2(3) . . . ? H21a C21 N2 121.2(3) . . . ? H21a C21 C15 86.9(2) . . . ? N2 C21 C15 116.1(3) . . . ? H9 C9 C8 117.1(4) . . . ? H9 C9 C10 122.6(4) . . . ? C8 C9 C10 120.3(4) . . . ? C20 C15 C16 119.6(3) . . . ? C20 C15 C21 121.1(3) . . . ? C16 C15 C21 119.1(3) . . . ? H5a C5 H5b 99.1(5) . . . ? H5a C5 H5c 130.8(5) . . . ? H5a C5 C1 100.5(4) . . . ? H5b C5 H5c 107.7(4) . . . ? H5b C5 C1 108.3(4) . . . ? H5c C5 C1 108.7(4) . . . ? H4 C4 O1 105.2(3) . . . ? H4 C4 C6 116.4(3) . . . ? H4 C4 C3 102.4(3) . . . ? O1 C4 C6 108.1(3) . . . ? O1 C4 C3 111.2(3) . . . ? C6 C4 C3 113.3(3) . . . ? H16 C16 C17 117.3(4) . . . ? H16 C16 C15 121.7(3) . . . ? C17 C16 C15 120.5(3) . . . ? H13b C13 H13c 115.1(4) . . . ? H13b C13 H13a 96.2(3) . . . ? H13b C13 N1 115.2(3) . . . ? H13c C13 H13a 105.3(3) . . . ? H13c C13 N1 110.9(3) . . . ? H13a C13 N1 112.8(3) . . . ? O1 C1 O2 109.5(3) . . . ? O1 C1 C12 105.0(3) . . . ? O1 C1 C5 111.5(3) . . . ? O2 C1 C12 107.0(3) . . . ? O2 C1 C5 112.4(3) . . . ? C12 C1 C5 111.1(3) . . . ? H2b C2 H2a 104.9(3) . . . ? H2b C2 O2 108.0(3) . . . ? H2b C2 C3 108.0(3) . . . ? H2a C2 O2 112.3(3) . . . ? H2a C2 C3 108.8(3) . . . ? O2 C2 C3 114.3(3) . . . ? H11 C11 C6 116.2(3) . . . ? H11 C11 C10 121.2(4) . . . ? C6 C11 C10 119.7(4) . . . ? H12a C12 H12b 93.0(5) . . . ? H12a C12 H12c 135.9(6) . . . ? H12a C12 C1 109.2(5) . . . ? H12b C12 H12c 117.1(5) . . . ? H12b C12 C1 105.1(4) . . . ? H12c C12 C1 93.9(4) . . . ? H10 C10 C11 119.8(4) . . . ? H10 C10 C9 118.6(4) . . . ? C11 C10 C9 120.4(4) . . . ? C32 C31 C36 118.9(3) . . . ? C32 C31 C30 120.7(3) . . . ? C36 C31 C30 120.4(3) . . . ? C40 O4 C41 115.6(3) . . . ? H37b C37 H37a 117.1(3) . . . ? H37b C37 N2 106.6(3) . . . ? H37b C37 C14 91.5(3) . . . ? H37a C37 N2 124.6(3) . . . ? H37a C37 C14 95.4(3) . . . ? N2 C37 C14 116.4(3) . . . ? H43a C43 H43b 117.3(4) . . . ? H43a C43 C45 109.9(3) . . . ? H43a C43 C44 111.0(3) . . . ? H43b C43 C45 102.5(3) . . . ? H43b C43 C44 103.2(3) . . . ? C45 C43 C44 112.7(3) . . . ? H30a C30 H30b 104.1(3) . . . ? H30a C30 N2 113.4(3) . . . ? H30a C30 C31 105.7(3) . . . ? H30b C30 N2 99.2(3) . . . ? H30b C30 C31 122.7(3) . . . ? N2 C30 C31 111.8(3) . . . ? H44 C44 C42 109.9(3) . . . ? H44 C44 C43 107.7(3) . . . ? H44 C44 C14 103.7(3) . . . ? C42 C44 C43 112.3(3) . . . ? C42 C44 C14 111.7(3) . . . ? C43 C44 C14 111.2(3) . . . ? H36 C36 C35 131.9(4) . . . ? H36 C36 C31 107.8(3) . . . ? C35 C36 C31 120.1(4) . . . ? H32 C32 C33 119.1(3) . . . ? H32 C32 C31 120.1(3) . . . ? C33 C32 C31 120.8(4) . . . ? O3 C40 O4 123.5(3) . . . ? O3 C40 C42 127.1(3) . . . ? O4 C40 C42 109.4(3) . . . ? H34 C34 C35 132.5(4) . . . ? H34 C34 C33 107.8(4) . . . ? C35 C34 C33 119.1(4) . . . ? H42a C42 H42b 115.2(3) . . . ? H42a C42 C40 117.6(4) . . . ? H42a C42 C44 107.2(3) . . . ? H42b C42 C40 93.0(3) . . . ? H42b C42 C44 109.8(3) . . . ? C40 C42 C44 113.6(3) . . . ? N3 C38 C14 174.8(4) . . . ? H33 C33 C32 121.3(4) . . . ? H33 C33 C34 118.7(4) . . . ? C32 C33 C34 119.6(4) . . . ? H45a C45 H45b 95.7(4) . . . ? H45a C45 H45c 83.8(3) . . . ? H45a C45 C43 113.3(4) . . . ? H45b C45 H45c 86.1(3) . . . ? H45b C45 C43 122.2(4) . . . ? H45c C45 C43 142.9(5) . . . ? H41a C41 H41b 96.4(3) . . . ? H41a C41 H41c 119.7(4) . . . ? H41a C41 O4 115.6(4) . . . ? H41b C41 H41c 109.9(4) . . . ? H41b C41 O4 106.4(3) . . . ? H41c C41 O4 107.5(3) . . . ? H35 C35 C34 117.4(4) . . . ? H35 C35 C36 121.1(4) . . . ? C34 C35 C36 121.5(4) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC C1 O1 C4 C3 -56.5(4) . . . . ? C1 O1 C4 C6 178.5(3) . . . . ? C1 O1 C4 H4 53.6(4) . . . . ? C4 O1 C1 O2 57.6(4) . . . . ? C4 O1 C1 C5 -67.5(4) . . . . ? C4 O1 C1 C12 172.2(3) . . . . ? C16 C17 C18 C19 -.2(6) . . . . ? C16 C17 C18 H18 162.4(4) . . . . ? H17 C17 C18 C19 165.4(4) . . . . ? H17 C17 C18 H18 -32.0(7) . . . . ? C18 C17 C16 C15 -.2(6) . . . . ? C18 C17 C16 H16 -172.2(3) . . . . ? H17 C17 C16 C15 -157.3(6) . . . . ? H17 C17 C16 H16 30.7(8) . . . . ? C37 N2 C21 C15 -85.4(3) . . . . ? C37 N2 C21 H21b 50.8(4) . . . . ? C37 N2 C21 H21a 171.5(3) . . . . ? C30 N2 C21 C15 154.0(3) . . . . ? C30 N2 C21 H21b -69.8(4) . . . . ? C30 N2 C21 H21a 51.0(4) . . . . ? C21 N2 C37 C14 162.1(3) . . . . ? C21 N2 C37 H37b 61.9(3) . . . . ? C21 N2 C37 H37a -79.7(4) . . . . ? C30 N2 C37 C14 -80.4(3) . . . . ? C30 N2 C37 H37b 179.4(3) . . . . ? C30 N2 C37 H37a 37.8(5) . . . . ? C21 N2 C30 C31 -75.5(3) . . . . ? C21 N2 C30 H30a 165.2(3) . . . . ? C21 N2 C30 H30b 55.4(3) . . . . ? C37 N2 C30 C31 164.6(3) . . . . ? C37 N2 C30 H30a 45.3(4) . . . . ? C37 N2 C30 H30b -64.6(3) . . . . ? C15 C20 C19 C18 .5(5) . . . . ? C15 C20 C19 H19 -174.8(4) . . . . ? H20 C20 C19 C18 177.8(3) . . . . ? H20 C20 C19 H19 2.5(5) . . . . ? C19 C20 C15 C21 -175.8(3) . . . . ? C19 C20 C15 C16 -.9(5) . . . . ? H20 C20 C15 C21 7.6(6) . . . . ? H20 C20 C15 C16 -177.5(3) . . . . ? C20 C19 C18 C17 .0(6) . . . . ? C20 C19 C18 H18 -167.3(3) . . . . ? H19 C19 C18 C17 176.2(3) . . . . ? H19 C19 C18 H18 8.9(4) . . . . ? C2 O2 C1 O1 -55.8(4) . . . . ? C2 O2 C1 C5 68.7(4) . . . . ? C2 O2 C1 C12 -169.1(3) . . . . ? C1 O2 C2 C3 55.7(4) . . . . ? C1 O2 C2 H2a -68.8(4) . . . . ? C1 O2 C2 H2b 176.0(3) . . . . ? C8 C7 C6 C4 -174.3(3) . . . . ? C8 C7 C6 C11 3.8(5) . . . . ? H7 C7 C6 C4 .4(5) . . . . ? H7 C7 C6 C11 178.5(3) . . . . ? C6 C7 C8 C9 -2.7(6) . . . . ? C6 C7 C8 H8 -166.7(3) . . . . ? H7 C7 C8 C9 -177.2(4) . . . . ? H7 C7 C8 H8 18.8(5) . . . . ? C4 C3 N1 C14 -140.5(3) . . . . ? C4 C3 N1 C13 83.1(4) . . . . ? C2 C3 N1 C14 96.1(3) . . . . ? C2 C3 N1 C13 -40.3(4) . . . . ? H3 C3 N1 C14 -31.5(4) . . . . ? H3 C3 N1 C13 -167.9(3) . . . . ? N1 C3 C4 O1 -80.7(3) . . . . ? N1 C3 C4 C6 41.2(4) . . . . ? N1 C3 C4 H4 167.4(3) . . . . ? C2 C3 C4 O1 49.0(4) . . . . ? C2 C3 C4 C6 171.0(3) . . . . ? C2 C3 C4 H4 -62.9(3) . . . . ? H3 C3 C4 O1 165.8(3) . . . . ? H3 C3 C4 C6 -72.2(3) . . . . ? H3 C3 C4 H4 54.0(3) . . . . ? N1 C3 C2 O2 76.6(4) . . . . ? N1 C3 C2 H2a -157.0(3) . . . . ? N1 C3 C2 H2b -43.6(4) . . . . ? C4 C3 C2 O2 -49.8(4) . . . . ? C4 C3 C2 H2a 76.6(3) . . . . ? C4 C3 C2 H2b -170.1(3) . . . . ? H3 C3 C2 O2 -158.2(3) . . . . ? H3 C3 C2 H2a -31.8(4) . . . . ? H3 C3 C2 H2b 81.6(4) . . . . ? C7 C6 C4 O1 -150.0(3) . . . . ? C7 C6 C4 C3 86.3(4) . . . . ? C7 C6 C4 H4 -32.0(5) . . . . ? C11 C6 C4 O1 32.0(4) . . . . ? C11 C6 C4 C3 -91.7(4) . . . . ? C11 C6 C4 H4 150.0(3) . . . . ? C7 C6 C11 C10 -1.9(6) . . . . ? C7 C6 C11 H11 -163.0(3) . . . . ? C4 C6 C11 C10 176.1(4) . . . . ? C4 C6 C11 H11 15.0(5) . . . . ? C3 N1 C14 C37 53.3(4) . . . . ? C3 N1 C14 C44 174.4(3) . . . . ? C3 N1 C14 C38 -69.5(4) . . . . ? C13 N1 C14 C37 -170.7(3) . . . . ? C13 N1 C14 C44 -49.5(4) . . . . ? C13 N1 C14 C38 66.5(4) . . . . ? C3 N1 C13 H13c -33.2(4) . . . . ? C3 N1 C13 H13b -166.3(3) . . . . ? C3 N1 C13 H13a 84.6(4) . . . . ? C14 N1 C13 H13c -169.8(3) . . . . ? C14 N1 C13 H13b 57.2(4) . . . . ? C14 N1 C13 H13a -51.9(4) . . . . ? C7 C8 C9 C10 -.3(6) . . . . ? C7 C8 C9 H9 179.4(4) . . . . ? H8 C8 C9 C10 160.0(4) . . . . ? H8 C8 C9 H9 -20.3(7) . . . . ? N1 C14 C37 N2 -101.1(3) . . . . ? N1 C14 C37 H37b 8.3(3) . . . . ? N1 C14 C37 H37a 125.7(3) . . . . ? C44 C14 C37 N2 137.8(3) . . . . ? C44 C14 C37 H37b -112.8(3) . . . . ? C44 C14 C37 H37a 4.6(3) . . . . ? C38 C14 C37 N2 19.9(4) . . . . ? C38 C14 C37 H37b 129.3(3) . . . . ? C38 C14 C37 H37a -113.3(3) . . . . ? N1 C14 C44 C43 -56.8(4) . . . . ? N1 C14 C44 C42 176.9(3) . . . . ? N1 C14 C44 H44 58.7(4) . . . . ? C37 C14 C44 C43 65.0(3) . . . . ? C37 C14 C44 C42 -61.3(4) . . . . ? C37 C14 C44 H44 -179.5(3) . . . . ? C38 C14 C44 C43 -174.0(3) . . . . ? C38 C14 C44 C42 59.7(4) . . . . ? C38 C14 C44 H44 -58.6(3) . . . . ? N1 C14 C38 N3 -41(4) . . . . ? C37 C14 C38 N3 -164(4) . . . . ? C44 C14 C38 N3 76(4) . . . . ? N2 C21 C15 C20 -41.7(4) . . . . ? N2 C21 C15 C16 143.3(3) . . . . ? H21b C21 C15 C20 179.1(3) . . . . ? H21b C21 C15 C16 4.1(4) . . . . ? H21a C21 C15 C20 81.7(4) . . . . ? H21a C21 C15 C16 -93.3(3) . . . . ? C8 C9 C10 C11 2.2(7) . . . . ? C8 C9 C10 H10 169.9(4) . . . . ? H9 C9 C10 C11 -177.5(4) . . . . ? H9 C9 C10 H10 -9.8(7) . . . . ? C20 C15 C16 C17 .8(5) . . . . ? C20 C15 C16 H16 172.4(3) . . . . ? C21 C15 C16 C17 175.8(3) . . . . ? C21 C15 C16 H16 -12.6(5) . . . . ? H5a C5 C1 O1 179.3(4) . . . . ? H5a C5 C1 O2 55.9(5) . . . . ? H5a C5 C1 C12 -64.0(5) . . . . ? H5b C5 C1 O1 76.0(5) . . . . ? H5b C5 C1 O2 -47.5(5) . . . . ? H5b C5 C1 C12 -167.3(4) . . . . ? H5c C5 C1 O1 -40.8(4) . . . . ? H5c C5 C1 O2 -164.3(3) . . . . ? H5c C5 C1 C12 75.9(5) . . . . ? O1 C1 C12 H12c 59.2(4) . . . . ? O1 C1 C12 H12a -158.9(4) . . . . ? O1 C1 C12 H12b -60.2(5) . . . . ? O2 C1 C12 H12c 175.5(4) . . . . ? O2 C1 C12 H12a -42.6(6) . . . . ? O2 C1 C12 H12b 56.1(5) . . . . ? C5 C1 C12 H12c -61.4(5) . . . . ? C5 C1 C12 H12a 80.4(5) . . . . ? C5 C1 C12 H12b 179.2(4) . . . . ? C6 C11 C10 C9 -1.1(6) . . . . ? C6 C11 C10 H10 -168.6(4) . . . . ? H11 C11 C10 C9 159.1(4) . . . . ? H11 C11 C10 H10 -8.4(7) . . . . ? C36 C31 C30 N2 -54.2(4) . . . . ? C36 C31 C30 H30a 69.5(4) . . . . ? C36 C31 C30 H30b -171.7(3) . . . . ? C32 C31 C30 N2 127.1(3) . . . . ? C32 C31 C30 H30a -109.2(4) . . . . ? C32 C31 C30 H30b 9.6(5) . . . . ? C30 C31 C36 C35 -177.7(4) . . . . ? C30 C31 C36 H36 -1.7(5) . . . . ? C32 C31 C36 C35 1.0(6) . . . . ? C32 C31 C36 H36 177.0(3) . . . . ? C30 C31 C32 C33 179.2(4) . . . . ? C30 C31 C32 H32 -.4(6) . . . . ? C36 C31 C32 C33 .5(6) . . . . ? C36 C31 C32 H32 -179.1(4) . . . . ? C41 O4 C40 O3 .3(5) . . . . ? C41 O4 C40 C42 -178.8(3) . . . . ? C40 O4 C41 H41a -89.6(4) . . . . ? C40 O4 C41 H41b 164.7(3) . . . . ? C40 O4 C41 H41c 47.0(4) . . . . ? C45 C43 C44 C14 168.0(3) . . . . ? C45 C43 C44 C42 -66.1(4) . . . . ? C45 C43 C44 H44 55.0(4) . . . . ? H43a C43 C44 C14 -68.3(4) . . . . ? H43a C43 C44 C42 57.7(4) . . . . ? H43a C43 C44 H44 178.8(3) . . . . ? H43b C43 C44 C14 58.2(4) . . . . ? H43b C43 C44 C42 -175.9(3) . . . . ? H43b C43 C44 H44 -54.8(4) . . . . ? C44 C43 C45 H45a -59.4(5) . . . . ? C44 C43 C45 H45b 54.2(6) . . . . ? C44 C43 C45 H45c -171.3(6) . . . . ? H43a C43 C45 H45a 176.3(4) . . . . ? H43a C43 C45 H45b -70.2(6) . . . . ? H43a C43 C45 H45c 64.3(8) . . . . ? H43b C43 C45 H45a 50.9(5) . . . . ? H43b C43 C45 H45b 164.4(4) . . . . ? H43b C43 C45 H45c -61.1(8) . . . . ? C14 C44 C42 C40 -136.0(3) . . . . ? C14 C44 C42 H42a -4.4(5) . . . . ? C14 C44 C42 H42b 121.5(3) . . . . ? C43 C44 C42 C40 98.3(4) . . . . ? C43 C44 C42 H42a -130.1(4) . . . . ? C43 C44 C42 H42b -4.3(4) . . . . ? H44 C44 C42 C40 -21.5(4) . . . . ? H44 C44 C42 H42a 110.1(4) . . . . ? H44 C44 C42 H42b -124.1(3) . . . . ? C31 C36 C35 C34 -1.7(7) . . . . ? C31 C36 C35 H35 175.7(4) . . . . ? H36 C36 C35 C34 -176.6(4) . . . . ? H36 C36 C35 H35 .8(8) . . . . ? C31 C32 C33 C34 -1.3(6) . . . . ? C31 C32 C33 H33 -173.9(4) . . . . ? H32 C32 C33 C34 178.4(4) . . . . ? H32 C32 C33 H33 5.8(7) . . . . ? O4 C40 C42 C44 -179.6(3) . . . . ? O4 C40 C42 H42a 54.1(5) . . . . ? O4 C40 C42 H42b -66.5(3) . . . . ? O3 C40 C42 C44 1.3(6) . . . . ? O3 C40 C42 H42a -125.0(4) . . . . ? O3 C40 C42 H42b 114.4(4) . . . . ? C35 C34 C33 C32 .6(7) . . . . ? C35 C34 C33 H33 173.4(4) . . . . ? H34 C34 C33 C32 172.9(4) . . . . ? H34 C34 C33 H33 -14.3(6) . . . . ? C33 C34 C35 C36 1.0(7) . . . . ? C33 C34 C35 H35 -176.6(4) . . . . ? H34 C34 C35 C36 -169.1(5) . . . . ? H34 C34 C35 H35 13.3(8) . . . . ? _reflns_limit_h_min -10 _reflns_limit_h_max 12 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min -23 _reflns_limit_l_max 23 _reflns_number_total 6399 #ActaC _reflns_number_observed 5648 #ActaC _reflns_observed_criterion refl_observed_if_Inet_>_2.000_sigma(Inet) _reflns_d_resolution_high .798 _reflns_d_resolution_low 12.864 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 1.2428 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; Enders, Dieter Rheinisch- Westfaelische Technische Hochschule Aachen Institut fuer Organische Chemie Prof.-Pirlet-Strasse 1 D-52056 Aachen Germany ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone '+49 241 80 4676' #ActaC _publ_contact_author_fax '+49 241 8888 127' #ActaC _publ_contact_author_email Enders@RWTH-Aachen.de #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; Enders, Dieter Rheinisch- Westfaelische Technische Hochschule Aachen Institut fuer Organische Chemie Prof.-Pirlet-Strasse 1 D-52056 Aachen Germany Shilvock, John P. Rheinisch- Westfaelische Technische Hochschule Aachen Institut fuer Organische Chemie Prof.-Pirlet-Strasse 1 D-52056 Aachen Germany Raabe, Gerhard Rheinisch- Westfaelische Technische Hochschule Aachen Institut fuer Organische Chemie Prof.-Pirlet-Strasse 1 D-52056 Aachen Germany ; _publ_section_title #ActaC ; Asymmetric nucleophilic \a-aminio-acylation with metalated chiral amino nitriles: Enantioselective synthesis of 3- substituted 5-amino-4-oxo-esters via asymmetric Michael addition ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; The authors are aware the fact that due to its high standard deviation Flack's absolute structure parameter does not definitely fix the absolute configuration. However, the absolute configuration could be fixed by the known configuration of two carbon atoms in the chiral amino substituent. ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #======================================================================= # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?