Supplementary Material for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name _publ_author_address 'Sylvain Koeller' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Gerald Bernardinelli' ; Laboratory of X-ray Crystallography University of Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; _publ_contact_author_name 'Prof Claude Piguet' _publ_contact_author_address ; Department of Inorganic Chemistry University of Geneva 30 quai E. Ansermet Geneva 4 CH-1211 SWITZERLAND ; _publ_contact_author_email CLAUDE.PIGUET@CHIAM.UNIGE.CH _publ_section_title ; A novel extended covalent tripod for assembling triple-helical nine-co-ordinated lanthanide(III) podates: the rational design of a single conformer. ; data_SYKO1 _database_code_CSD 206726 _chemical_name_common ; 1,1,1-tris-(2-(2-(6-diethylcarbamoyl-pyridin-2-yl)-1-ethyl-1H- benzoimidazol-5-yl-methoxy)-ethyl)-ethane europium(iii) tris-perchlorate ; #--EuCCH3(C22H27N4O2)3(ClO4)3-------------------- Manuscript B303404F -------- _audit_creation_date 2003-04-15 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2003-04-15 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 #----------------------------------------------------------------------------- _chemical_name_systematic ; 1,1,1-tris-{2-[2-(6-diethylcarbamoyl-pyridin-2-yl)-1-ethyl-1H-benzoimidazol- 5-yl-methoxy]-ethyl}-ethane europium(III) tris-perchlorate ; _chemical_formula_moiety ; Eu C C H3 (C22 H27 N4 O2)3 (Cl O4)3 ; _chemical_formula_sum 'C68 H84 N12 O18 Cl3 Eu' _chemical_formula_weight 1615.9 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R 3c' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -y,+x-y,+z -y,-x,1/2+z -x+y,-x,+z +x,+x-y,1/2+z -x+y,+y,1/2+z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-y,1/3-x,5/6+z 1/3-y,2/3-x,1/6+z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3+x,1/3+x-y,5/6+z 1/3+x,2/3+x-y,1/6+z 2/3-x+y,1/3+y,5/6+z 1/3-x+y,2/3+y,1/6+z _cell_length_a 21.4967(8) _cell_length_b 21.4967(8) _cell_length_c 27.0965(12) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.0000 _cell_volume 10844.0(9) _cell_formula_units_Z 6 _exptl_crystal_density_diffrn 1.485 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 4.2 _cell_measurement_theta_max 26.91 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu 1.06 _exptl_crystal_description prism _exptl_crystal_size_max .20 _exptl_crystal_size_mid .19 _exptl_crystal_size_min .10 _exptl_crystal_colour colourless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .7829 _exptl_absorpt_correction_T_max .9325 _diffrn_reflns_number 34984 _reflns_number_total 5203 _reflns_number_gt 3447 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 26.91 _diffrn_reflns_av_R_equivalents .05 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .027 _refine_ls_wR_factor_ref .032 _refine_ls_goodness_of_fit_ref 1.49(3) _refine_ls_number_reflns 3447 _refine_ls_number_parameters 320 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.0006(Fo^2^)] _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .183 _refine_diff_density_max .872 _refine_diff_density_min -.833 _refine_ls_extinction_method none _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details Flack_xabs_refined _refine_ls_abs_structure_Flack 0.00(2) _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution Sir_97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 Cl Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .132 .159 Eu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.542 3.669 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Eu .33332 .66666 .62885(5) .01713(15) 1.00000 Uani O1 .3746(5) .5161(5) .3842(3) .060(4) 1.00000 Uani O2 .2984(3) .7267(3) .6890(2) .026(3) 1.00000 Uani N1 .2498(4) .5619(4) .5713(3) .023(3) 1.00000 Uani N2 .1411(4) .4841(4) .5416(3) .026(3) 1.00000 Uani N3 .1964(4) .6214(4) .6342(3) .023(3) 1.00000 Uani N4 .2237(5) .7705(5) .7036(3) .035(4) 1.00000 Uani C1 .33327 .66663 .3494(8) .071(9) 1.00000 Uani C2 .3273(13) .5957(9) .3723(6) .083(9) 1.00000 Uani C3 .3889(8) .5831(10) .3690(6) .084(9) 1.00000 Uani C4 .3774(6) .5077(6) .4354(4) .046(5) 1.00000 Uani C5 .3109(5) .4985(5) .4635(4) .035(4) 1.00000 Uani C6 .2424(5) .4489(5) .4456(4) .034(4) 1.00000 Uani C7 .1809(5) .4396(5) .4682(4) .034(4) 1.00000 Uani C8 .1905(4) .4798(4) .5108(3) .026(4) 1.00000 Uani C9 .2584(5) .5287(4) .5298(3) .026(3) 1.00000 Uani C10 .3199(5) .5386(5) .5055(3) .029(4) 1.00000 Uani C11 .1794(4) .5323(5) .5774(3) .024(4) 1.00000 Uani C12 .1499(4) .5553(4) .6180(3) .022(4) 1.00000 Uani C13 .0835(5) .5127(5) .6404(4) .032(4) 1.00000 Uani C14 .0650(4) .5393(6) .6807(4) .035(4) 1.00000 Uani C15 .1121(5) .6094(5) .6971(4) .032(4) 1.00000 Uani C16 .1765(5) .6481(5) .6716(3) .027(4) 1.00000 Uani C17 .2360(5) .7198(5) .6887(3) .026(4) 1.00000 Uani C18 .2821(6) .8345(6) .7296(5) .053(6) 1.00000 Uani C19 .2588(10) .8363(9) .7836(6) .093(10) 1.00000 Uani C20 .1588(6) .7747(6) .6896(5) .050(6) 1.00000 Uani C21 .1744(10) .8318(12) .6525(9) .120(13) 1.00000 Uani C22 .0628(5) .4491(5) .5309(4) .032(4) 1.00000 Uani C23 .0237(6) .3719(5) .5479(5) .043(5) 1.00000 Uani C24 .33333 .66667 .2966(10) .127(19) 1.00000 Uani Cl1 .6834(3) .0492(2) .21920(18) .108(3) 1.00000 Uani O01 .6503(6) .0186(6) .1761(5) .069(6) .781(15) Uani O02 .7485(8) .1122(6) .2123(7) .103(9) .781(15) Uani O03 .6949(12) -.0025(9) .2443(9) .229(18) .781(15) Uani O04 .6302(13) .0675(13) .2428(10) .208(13) .781(15) Uiso O01' .724(3) .1239(17) .2260(19) .14(4) .219(15) Uiso O02' .7260(11) .0292(11) .1849(7) .016(7) .219(15) Uiso O03' .676(3) .016(3) .2637(12) .065(14) .219(15) Uiso O04' .6178(18) .028(3) .1973(15) .12(3) .219(15) Uiso H21 .31630 .59509 .40744 .05000 1.00000 Uiso H22 .28648 .55481 .35584 .05000 1.00000 Uiso H31 .40389 .58882 .33446 .05000 1.00000 Uiso H32 .42732 .61871 .38942 .05000 1.00000 Uiso H41 .38107 .46471 .44137 .05000 1.00000 Uiso H42 .41957 .54991 .44847 .05000 1.00000 Uiso H6 .23841 .42077 .41615 .05000 1.00000 Uiso H7 .13303 .40594 .45536 .05000 1.00000 Uiso H10 .36788 .57295 .51783 .05000 1.00000 Uiso H13 .05049 .46450 .62784 .05000 1.00000 Uiso H14 .01941 .50869 .69806 .05000 1.00000 Uiso H15 .10014 .63065 .72511 .05000 1.00000 Uiso H181 .32598 .83116 .72958 .05000 1.00000 Uiso H182 .29098 .87831 .71290 .05000 1.00000 Uiso H191 .21475 .83843 .78410 .05000 1.00000 Uiso H192 .24976 .79127 .80078 .05000 1.00000 Uiso H193 .29701 .87709 .80114 .05000 1.00000 Uiso H201 .12351 .72844 .67563 .05000 1.00000 Uiso H202 .13946 .78448 .71937 .05000 1.00000 Uiso H211 .20991 .87840 .66666 .05000 1.00000 Uiso H212 .19396 .82236 .62291 .05000 1.00000 Uiso H213 .13161 .83467 .64343 .05000 1.00000 Uiso H221 .04285 .47521 .54805 .05000 1.00000 Uiso H222 .05607 .45037 .49530 .05000 1.00000 Uiso H231 .04384 .34549 .53092 .05000 1.00000 Uiso H232 .03062 .37033 .58367 .05000 1.00000 Uiso H233 -.02770 .34861 .54091 .05000 1.00000 Uiso H24 .37423 .66237 .28533 .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu .01520(13) .01520(13) .02098(19) .00760(7) .00000 .00000 O1 .064(6) .062(5) .041(5) .021(5) .010(4) -.005(4) O2 .019(4) .023(4) .033(3) .009(4) .001(2) -.004(2) N1 .020(4) .018(3) .026(4) .006(3) .001(3) -.002(3) N2 .023(4) .019(3) .035(4) .009(3) -.004(3) -.005(3) N3 .020(4) .023(3) .029(4) .013(3) .001(3) .001(3) N4 .019(4) .037(5) .050(4) .015(3) .009(5) -.004(5) C1 .079(9) .079(9) .054(11) .040(5) .00000 .00000 C2 .099(11) .085(12) .064(10) .046(12) .016(9) .024(9) C3 .070(10) .107(14) .070(8) .040(11) .008(7) .012(8) C4 .041(6) .046(6) .045(6) .018(5) .001(5) -.023(5) C5 .038(5) .037(5) .036(5) .023(4) .001(4) -.003(4) C6 .038(5) .028(5) .032(5) .013(4) -.005(4) -.014(4) C7 .040(5) .022(4) .033(5) .011(4) -.010(4) -.009(4) C8 .025(4) .018(4) .033(5) .009(4) -.002(4) -.002(3) C9 .030(5) .022(3) .026(3) .014(4) -.006(4) -.006(3) C10 .028(5) .032(5) .028(4) .016(4) -.003(4) -.006(4) C11 .020(4) .019(4) .032(5) .009(4) -.005(4) -.000(4) C12 .015(4) .019(4) .032(4) .008(3) -.001(4) .002(3) C13 .027(5) .025(4) .041(5) .012(4) .000(4) -.000(4) C14 .021(4) .030(6) .052(5) .011(4) .011(3) .004(5) C15 .022(4) .032(5) .042(5) .014(4) .009(4) -.003(4) C16 .028(5) .023(4) .033(5) .014(4) .001(4) -.002(4) C17 .027(4) .028(4) .025(4) .016(4) .002(4) .000(4) C18 .040(6) .035(6) .085(8) .020(5) -.003(6) -.030(6) C19 .101(12) .094(12) .080(10) .046(10) -.017(9) -.041(9) C20 .040(6) .038(6) .084(8) .029(5) -.002(6) -.015(6) C21 .082(12) .120(15) .176(18) .065(11) .011(13) .058(15) C22 .018(4) .031(5) .041(5) .009(4) -.009(4) -.004(4) C23 .041(6) .017(5) .065(8) .011(4) .022(5) -.000(5) C24 .16(3) .16(3) .059(15) .080(11) .00000 .00000 Cl1 .107(4) .050(2) .119(4) .004(3) -.064(3) .011(3) O01 .061(7) .056(7) .073(8) .016(6) -.042(6) -.017(6) O02 .058(8) .033(6) .165(15) -.017(6) -.054(10) .010(8) O03 .22(3) .046(8) .31(3) -.015(13) -.22(3) .040(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Eu C1 . . 7.57(2) Eu O2 . . 2.419(6) Eu N1 . . 2.586(6) Eu N3 . . 2.602(8) Eu O2 . 2_665 2.419(8) Eu N1 . 2_665 2.586(8) Eu N3 . 2_665 2.602(16) Eu O2 . 4_565 2.420(9) Eu N1 . 4_565 2.586(10) Eu N3 . 4_565 2.602(7) O1 C3 . . 1.38(3) O1 C4 . . 1.404(13) O2 C17 . . 1.273(13) N1 C9 . . 1.392(11) N1 C11 . . 1.327(11) N2 C8 . . 1.388(12) N2 C11 . . 1.356(10) N2 C22 . . 1.488(11) N3 C12 . . 1.338(9) N3 C16 . . 1.336(13) N4 C17 . . 1.309(16) N4 C18 . . 1.496(12) N4 C20 . . 1.489(17) C1 C2 . . 1.59(3) C1 C24 . . 1.43(4) C1 C2 . 2_665 1.59(3) C1 C2 . 4_565 1.59(5) C2 C3 . . 1.48(4) C4 C5 . . 1.542(16) C5 C6 . . 1.404(12) C5 C10 . . 1.382(13) C6 C7 . . 1.380(16) C7 C8 . . 1.394(13) C8 C9 . . 1.403(11) C9 C10 . . 1.395(14) C11 C12 . . 1.473(13) C12 C13 . . 1.392(11) C13 C14 . . 1.381(15) C14 C15 . . 1.401(12) C15 C16 . . 1.391(11) C16 C17 . . 1.501(11) C18 C19 . . 1.55(3) C20 C21 . . 1.49(3) C22 C23 . . 1.508(13) Cl1 O01 . . 1.355(12) Cl1 O02 . . 1.391(11) Cl1 O03 . . 1.43(3) Cl1 O04 . . 1.52(4) Cl1 O01' . . 1.41(4) Cl1 O02' . . 1.51(3) Cl1 O03' . . 1.37(4) Cl1 O04' . . 1.38(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle O2 Eu N1 . . . 127.3(2) O2 Eu N3 . . . 64.34(19) O2 Eu O2 . . 2_665 79.6(3) O2 Eu N1 . . 2_665 141.9(3) O2 Eu N3 . . 2_665 134.4(3) O2 Eu O2 . . 4_565 79.6(3) O2 Eu N1 . . 4_565 80.0(3) O2 Eu N3 . . 4_565 67.7(3) N1 Eu N3 . . . 62.9(3) N1 Eu O2 . . 2_665 80.0(2) N1 Eu N1 . . 2_665 87.4(3) N1 Eu N3 . . 2_665 74.6(3) N1 Eu O2 . . 4_565 142.0(3) N1 Eu N1 . . 4_565 87.4(3) N1 Eu N3 . . 4_565 145.3(3) N3 Eu O2 . . 2_665 67.7(3) N3 Eu N1 . . 2_665 145.3(3) N3 Eu N3 . . 2_665 119.7(3) N3 Eu O2 . . 4_565 134.4(3) N3 Eu N1 . . 4_565 74.6(3) N3 Eu N3 . . 4_565 119.7(4) O2 Eu N1 2_665 . 2_665 127.2(4) O2 Eu N3 2_665 . 2_665 64.3(3) O2 Eu O2 2_665 . 4_565 79.61(17) O2 Eu N1 2_665 . 4_565 142.0(4) O2 Eu N3 2_665 . 4_565 134.4(3) N1 Eu N3 2_665 . 2_665 62.9(4) N1 Eu O2 2_665 . 4_565 80.0(3) N1 Eu N1 2_665 . 4_565 87.3(4) N1 Eu N3 2_665 . 4_565 74.6(4) N3 Eu O2 2_665 . 4_565 67.7(3) N3 Eu N1 2_665 . 4_565 145.3(3) N3 Eu N3 2_665 . 4_565 119.7(4) O2 Eu N1 4_565 . 4_565 127.2(3) O2 Eu N3 4_565 . 4_565 64.3(3) N1 Eu N3 4_565 . 4_565 62.9(4) C3 O1 C4 . . . 115.4(10) Eu O2 C17 . . . 121.6(5) Eu N1 C9 . . . 136.1(5) Eu N1 C11 . . . 118.1(6) C9 N1 C11 . . . 105.5(7) C8 N2 C11 . . . 106.8(7) C8 N2 C22 . . . 123.9(7) C11 N2 C22 . . . 128.8(9) Eu N3 C12 . . . 118.9(7) Eu N3 C16 . . . 115.3(5) C12 N3 C16 . . . 118.4(7) C17 N4 C18 . . . 118.9(10) C17 N4 C20 . . . 123.9(8) C18 N4 C20 . . . 116.5(10) C2 C1 C24 . . . 112.9(9) C2 C1 C2 . . 2_665 105.8(18) C2 C1 C2 . . 4_565 105.9(14) C24 C1 C2 . . 2_665 112.8(9) C24 C1 C2 . . 4_565 112.9(11) C2 C1 C2 2_665 . 4_565 105.8(16) C1 C2 C3 . . . 120.0(13) O1 C3 C2 . . . 114.9(12) O1 C4 C5 . . . 114.1(10) C4 C5 C6 . . . 118.6(9) C4 C5 C10 . . . 119.7(8) C6 C5 C10 . . . 121.7(10) C5 C6 C7 . . . 121.4(9) C6 C7 C8 . . . 116.4(8) N2 C8 C7 . . . 131.1(8) N2 C8 C9 . . . 105.9(7) C7 C8 C9 . . . 123.0(9) N1 C9 C8 . . . 109.0(9) N1 C9 C10 . . . 131.4(7) C8 C9 C10 . . . 119.6(8) C5 C10 C9 . . . 117.8(7) N1 C11 N2 . . . 112.8(8) N1 C11 C12 . . . 120.8(7) N2 C11 C12 . . . 126.3(8) N3 C12 C11 . . . 112.6(7) N3 C12 C13 . . . 122.1(9) C11 C12 C13 . . . 125.2(7) C12 C13 C14 . . . 119.0(8) C13 C14 C15 . . . 119.5(7) C14 C15 C16 . . . 117.0(9) N3 C16 C15 . . . 123.8(8) N3 C16 C17 . . . 112.6(7) C15 C16 C17 . . . 122.9(9) O2 C17 N4 . . . 122.8(7) O2 C17 C16 . . . 115.4(10) N4 C17 C16 . . . 121.7(10) N4 C18 C19 . . . 109.4(9) N4 C20 C21 . . . 112.9(11) N2 C22 C23 . . . 111.4(9) O01 Cl1 O02 . . . 112.6(9) O01 Cl1 O03 . . . 106.7(11) O01 Cl1 O04 . . . 102.0(12) O02 Cl1 O03 . . . 109.9(11) O02 Cl1 O04 . . . 108.9(11) O03 Cl1 O04 . . . 116.6(15) O01' Cl1 O02' . . . 107(3) O01' Cl1 O03' . . . 109(3) O01' Cl1 O04' . . . 113(4) O02' Cl1 O03' . . . 109(3) O02' Cl1 O04' . . . 108(3) O03' Cl1 O04' . . . 112(3) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C4 O1 C3 C2 . . . . -81.8(14) C3 O1 C4 C5 . . . . 76.9(12) C11 N1 C9 C8 . . . . 1.6(10) C11 N1 C9 C10 . . . . 178.8(10) C9 N1 C11 N2 . . . . -2.6(11) C9 N1 C11 C12 . . . . -179.2(9) C11 N2 C8 C7 . . . . -179.0(10) C11 N2 C8 C9 . . . . -1.4(10) C22 N2 C8 C7 . . . . -6.9(15) C22 N2 C8 C9 . . . . 170.8(8) C8 N2 C11 N1 . . . . 2.6(11) C8 N2 C11 C12 . . . . 179.0(9) C22 N2 C11 N1 . . . . -169.1(8) C22 N2 C11 C12 . . . . 7.3(15) C8 N2 C22 C23 . . . . 84.8(11) C11 N2 C22 C23 . . . . -104.8(11) C16 N3 C12 C11 . . . . -178.9(9) C16 N3 C12 C13 . . . . -3.5(15) C12 N3 C16 C15 . . . . 4.8(15) C12 N3 C16 C17 . . . . 175.1(9) C18 N4 C17 O2 . . . . -10.5(13) C18 N4 C17 C16 . . . . 167.7(8) C20 N4 C17 O2 . . . . 159.7(9) C20 N4 C17 C16 . . . . -22.1(13) C17 N4 C18 C19 . . . . -115.2(13) C20 N4 C18 C19 . . . . 73.9(14) C17 N4 C20 C21 . . . . -105.7(14) C18 N4 C20 C21 . . . . 64.7(15) C24 C1 C2 C3 . . . . 71.3(14) C2 C1 C2 C3 2_665 . . . -52.6(19) C2 C1 C2 C3 4_565 . . . -164.6(14) C1 C2 C3 O1 . . . . -172.0(13) O1 C4 C5 C6 . . . . 48.2(14) O1 C4 C5 C10 . . . . -132.1(10) C4 C5 C6 C7 . . . . -178.2(10) C10 C5 C6 C7 . . . . 2.1(17) C4 C5 C10 C9 . . . . -180.0(9) C6 C5 C10 C9 . . . . -.3(16) C5 C6 C7 C8 . . . . -2.6(15) C6 C7 C8 N2 . . . . 178.8(10) C6 C7 C8 C9 . . . . 1.5(15) N2 C8 C9 N1 . . . . -.1(10) N2 C8 C9 C10 . . . . -177.7(9) C7 C8 C9 N1 . . . . 177.8(9) C7 C8 C9 C10 . . . . .2(15) N1 C9 C10 C5 . . . . -177.7(10) C8 C9 C10 C5 . . . . -.8(14) N1 C11 C12 N3 . . . . 22.7(13) N1 C11 C12 C13 . . . . -152.6(10) N2 C11 C12 N3 . . . . -153.4(9) N2 C11 C12 C13 . . . . 31.4(16) N3 C12 C13 C14 . . . . .1(16) C11 C12 C13 C14 . . . . 174.9(10) C12 C13 C14 C15 . . . . 2.1(16) C13 C14 C15 C16 . . . . -1.0(16) C14 C15 C16 N3 . . . . -2.6(16) C14 C15 C16 C17 . . . . -171.9(10) N3 C16 C17 O2 . . . . -38.2(12) N3 C16 C17 N4 . . . . 143.5(9) C15 C16 C17 O2 . . . . 132.2(11) C15 C16 C17 N4 . . . . -46.1(15)