# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_diaz15 _database_code_CSD 171217 _audit_creation_method Xtal3.5 _audit_creation_date 99-09-13 _audit_update_record ? #============================================================================== _journal_coden_Cambridge 440 loop_ _publ_author_name 'de la Hoz, A.' 'Blasco, H.' 'Diaz-Ortiz, A.' 'Elguero, J.' 'Foces-Foces, C.' 'Moreno, A.' 'Sanchez-Migallon, A.' 'Valiente, G.' _publ_contact_author_name 'A de la Hoz' _publ_contact_author_address ; Instituto Rocasolano, CSIC Departamento de Cristalografia Serrano 119 E-28006 Madrid Spain ; _publ_contact_author_email 'ANTONIO.HOZ@UCLM.ES' _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Solvent-free synthesis and structural characterization of azolyl-substituted pyrimidines ; _audit_creation_date 01-09-14 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic '4-amino-2,6-bis(pyrazol-1-ylmethyl)-5-(pyrazol-1-yl)pyrimidine' _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety C15_H15_N9 #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum C30_H30_N18 #ActaC _chemical_formula_weight 642.7 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal #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 10.8607(13) #ActaC _cell_length_b 25.535(4) #ActaC _cell_length_c 11.3399(12) #ActaC _cell_angle_alpha 90.0 #ActaC _cell_angle_beta 89.301(11) #ActaC _cell_angle_gamma 90.0 #ActaC _cell_volume 3144.6(7) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 39 #ActaC _cell_measurement_theta_min 2 #ActaC _cell_measurement_theta_max 45 #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M P_1_21/a_1 #ActaC _symmetry_space_group_name_Hall -p_2yab #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,+z _exptl_crystal_description 'rectangular prism' #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max 0.57 #ActaC _exptl_crystal_size_mid 0.30 #ActaC _exptl_crystal_size_min 0.10 #ActaC _exptl_crystal_density_diffrn 1.358 #ActaC _exptl_crystal_density_meas 'not measured' #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1344 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu .742 #ActaC _exptl_absorpt_correction_type ? #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 1.54178 #ActaC _diffrn_radiation_type 'Cu K\a' #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device 'Four circle diffractometer' #ActaC _diffrn_measurement_method '\w/2\q scans' #ActaC _diffrn_standards_number 2 #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 100 #ActaC _diffrn_standards_decay_% none #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC 0 0 4 0 0 -4 loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 5762 #ActaC _diffrn_reflns_av_R_equivalents .01 #ActaC _diffrn_reflns_av_sigmaI/netI .045 #ActaC _diffrn_reflns_limit_h_min -11 #ActaC _diffrn_reflns_limit_h_max 11 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 30 #ActaC _diffrn_reflns_limit_l_min -4 #ActaC _diffrn_reflns_limit_l_max 13 #ActaC _diffrn_reflns_theta_min 3.46 #ActaC _diffrn_reflns_theta_max 66.87 #ActaC _diffrn_reflns_reduction_process equatorial_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 ? 0 120 .017 .009 INTERNATIONAL_TABLES_FOR_X-RAY= H ? 0 120 0 0 INTERNATIONAL_TABLES_FOR_X-RAY= N ? 0 72 .029 .018 INTERNATIONAL_TABLES_FOR_X-RAY= 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 N1 .4343(2) .14722(10) .3748(2) .0345(13) Uani ? ? C2 .4501(3) .10626(12) .3044(2) .0341(16) Uani ? ? N3 .5058(2) .10546(10) .1985(2) .0386(14) Uani ? ? C4 .5506(3) .15182(12) .1607(2) .0344(16) Uani ? ? C5 .5384(3) .19688(12) .2254(2) .0326(15) Uani ? ? C6 .4776(3) .19345(11) .3361(2) .0312(15) Uani ? ? C12A .4081(4) .05309(14) .3474(3) .046(2) Uani ? ? N7A .3088(3) .05497(11) .4338(2) .0431(16) Uani ? ? N8A .3340(3) .05396(12) .5506(2) .0531(18) Uani ? ? C9A .2234(4) .05831(15) .6024(3) .057(2) Uani ? ? C10A .1299(4) .06208(15) .5211(3) .058(2) Uani ? ? C11A .1878(4) .06013(15) .4140(3) .051(2) Uani ? ? C12B .6208(4) .15092(17) .0445(3) .048(2) Uani ? ? N7B .5502(3) .13015(10) -.0524(2) .0406(15) Uani ? ? N8B .4693(4) .16084(14) -.1071(3) .080(3) Uani ? ? C9B .4292(6) .1317(2) -.1950(4) .078(3) Uani ? ? C10B .4819(4) .08367(16) -.1976(3) .057(2) Uani ? ? C11B .5602(4) .08425(15) -.1054(4) .054(2) Uani ? ? N7C .5874(2) .24583(10) .1863(2) .0359(14) Uani ? ? N8C .5305(3) .27453(11) .1020(2) .0465(16) Uani ? ? C9C .6044(3) .31518(14) .0848(3) .050(2) Uani ? ? C10C .7066(4) .31293(17) .1555(4) .063(2) Uani ? ? C11C .6917(4) .26872(17) .2194(4) .059(2) Uani ? ? N13 .4638(3) .23513(12) .4068(3) .0438(17) Uani ? ? N21 .3872(2) .35707(10) .8670(2) .0358(14) Uani ? ? C22 .3763(3) .39727(12) .7924(3) .0353(16) Uani ? ? N23 .3141(3) .39883(10) .6928(2) .0398(14) Uani ? ? C24 .2585(3) .35372(12) .6617(3) .0369(16) Uani ? ? C25 .2685(3) .30923(11) .7285(2) .0315(15) Uani ? ? C26 .3343(3) .31177(11) .8347(2) .0324(15) Uani ? ? C32A .4418(3) .44687(14) .8273(3) .047(2) Uani ? ? N27A .3700(3) .47717(10) .9126(2) .0411(15) Uani ? ? N28A .3079(3) .52021(12) .8786(3) .060(2) Uani ? ? C29A .2450(5) .53486(17) .9748(4) .065(3) Uani ? ? C30A .2662(4) .50125(16) 1.0688(3) .059(2) Uani ? ? C31A .3461(4) .46513(15) 1.0257(3) .049(2) Uani ? ? C32B .1822(4) .35584(17) .5507(3) .051(2) Uani ? ? N27B .2533(3) .37439(10) .4507(2) .0437(16) Uani ? ? N28B .3103(5) .34078(14) .3791(3) .080(2) Uani ? ? C29B .3715(6) .3708(2) .3040(4) .088(4) Uani ? ? C30B .3551(5) .42285(19) .3265(4) .067(3) Uani ? ? C31B .2772(4) .42392(15) .4209(3) .059(2) Uani ? ? N27C .2187(2) .26044(10) .6895(2) .0350(14) Uani ? ? N28C .2809(3) .23187(11) .6070(2) .0435(15) Uani ? ? C29C .2067(3) .19219(13) .5850(3) .046(2) Uani ? ? C30C .1009(4) .19418(16) .6502(4) .060(2) Uani ? ? C31C .1102(4) .23851(16) .7161(4) .059(2) Uani ? ? N33 .3442(3) .27034(12) .9067(2) .0421(16) Uani ? ? H121A .481(4) .0359(16) .379(4) .026(10) Uiso ? ? H122A .386(4) .0326(18) .279(4) .039(12) Uiso ? ? H9A .209(4) .0630(18) .690(5) .046(13) Uiso ? ? H10A .045(5) .0665(19) .538(4) .043(13) Uiso ? ? H11A .153(4) .0609(19) .334(5) .049(13) Uiso ? ? H121B .644(4) .1861(18) .024(4) .031(11) Uiso ? ? H122B .688(5) .127(2) .057(4) .046(14) Uiso ? ? H9B .364(5) .147(2) -.235(6) .071(17) Uiso ? ? H10B .467(4) .054(2) -.253(4) .045(13) Uiso ? ? H11B .601(5) .056(2) -.077(5) .049(13) Uiso ? ? H9C .579(4) .340(2) .022(5) .048(13) Uiso ? ? H10C .773(5) .338(2) .161(5) .067(16) Uiso ? ? H11C .741(4) .252(2) .272(5) .046(13) Uiso ? ? H131 .481(3) .2647(16) .381(3) .011(9) Uiso ? ? H132 .420(3) .2315(14) .468(4) .015(9) Uiso ? ? H321A .526(3) .4379(13) .861(3) .010(8) Uiso ? ? H322A .448(4) .4689(17) .762(4) .029(11) Uiso ? ? H29A .191(5) .563(2) .973(5) .068(17) Uiso ? ? H30A .231(4) .5020(18) 1.149(5) .046(13) Uiso ? ? H31A .388(4) .4354(18) 1.051(4) .035(12) Uiso ? ? H321B .137(4) .324(2) .536(4) .040(12) Uiso ? ? H322B .115(4) .3806(19) .567(4) .037(12) Uiso ? ? H29B .431(5) .357(2) .247(5) .060(15) Uiso ? ? H30B .393(5) .454(2) .294(6) .072(18) Uiso ? ? H31B .234(5) .452(3) .470(6) .077(18) Uiso ? ? H29C .230(4) .1675(17) .534(4) .026(10) Uiso ? ? H30C .035(5) .173(2) .645(5) .055(15) Uiso ? ? H31C .058(4) .2536(17) .766(4) .034(11) Uiso ? ? H331 .325(4) .2385(19) .884(4) .028(11) Uiso ? ? H332 .402(4) .2721(15) .966(4) .021(10) Uiso ? ? 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 N1 .0412(14) .0346(13) .0276(11) .0013(11) -.0005(10) -.0014(10) C2 .0359(17) .0374(16) .0292(14) .0006(13) -.0049(12) -.0003(12) N3 .0427(15) .0380(14) .0350(13) -.0014(12) .0028(11) -.0047(11) C4 .0313(16) .0412(17) .0308(14) .0000(13) -.0011(12) -.0019(12) C5 .0330(16) .0361(16) .0289(13) -.0025(13) -.0039(11) -.0003(12) C6 .0324(16) .0323(15) .0290(14) .0002(12) -.0031(11) -.0001(12) C12A .064(2) .0382(18) .0357(17) -.0010(17) .0011(16) -.0017(14) N7A .064(2) .0351(14) .0299(13) -.0119(13) -.0015(12) .0014(11) N8A .080(2) .0461(17) .0330(14) -.0028(15) -.0094(14) .0068(12) C9A .087(3) .043(2) .039(2) -.0055(19) .009(2) .0031(15) C10A .069(3) .047(2) .056(2) -.0131(19) .010(2) -.0055(17) C11A .055(2) .049(2) .048(2) -.0130(17) -.0057(17) -.0016(15) C12B .052(2) .058(2) .0352(17) -.011(2) .0110(15) -.0099(16) N7B .0525(17) .0403(15) .0290(12) .0040(12) .0040(11) .0002(11) N8B .118(3) .050(2) .072(2) .024(2) -.033(2) -.0049(17) C9B .108(4) .067(3) .059(3) .017(3) -.031(3) .004(2) C10B .064(2) .065(3) .042(2) .004(2) -.0048(17) -.0187(18) C11B .062(2) .042(2) .059(2) .0127(18) -.0037(19) -.0122(17) N7C .0367(14) .0403(14) .0309(12) -.0042(11) -.0048(10) .0034(10) N8C .0457(16) .0472(16) .0468(15) -.0044(13) -.0116(12) .0124(12) C9C .058(2) .045(2) .0478(19) -.0081(17) -.0062(16) .0129(15) C10C .060(2) .056(2) .074(3) -.024(2) -.013(2) .017(2) C11C .050(2) .063(2) .065(2) -.0200(19) -.0250(19) .021(2) N13 .062(2) .0337(16) .0355(15) -.0033(13) .0097(14) -.0025(12) N21 .0390(14) .0383(14) .0302(12) -.0006(11) .0003(10) -.0028(10) C22 .0350(16) .0363(16) .0343(15) -.0009(13) .0038(12) -.0047(13) N23 .0469(15) .0343(14) .0385(14) -.0050(12) -.0043(11) .0037(11) C24 .0398(17) .0392(17) .0316(14) -.0051(14) -.0013(12) -.0016(13) C25 .0360(16) .0319(15) .0266(13) -.0014(12) .0041(11) -.0044(11) C26 .0329(16) .0326(16) .0314(14) .0049(12) .0060(12) -.0028(12) C32A .051(2) .0444(19) .0449(18) -.0102(16) .0033(16) -.0036(16) N27A .0545(17) .0338(14) .0351(14) -.0063(12) -.0065(12) -.0025(11) N28A .085(2) .0442(18) .0506(17) .0109(16) -.0056(16) .0054(14) C29A .084(3) .052(2) .059(2) .013(2) -.003(2) -.0068(19) C30A .079(3) .058(2) .040(2) -.007(2) -.0010(19) -.0172(17) C31A .068(2) .044(2) .0339(17) -.0033(18) -.0093(16) -.0038(15) C32B .057(2) .055(2) .0408(18) -.014(2) -.0157(16) .0033(16) N27B .0664(19) .0328(14) .0320(13) .0014(13) -.0083(12) .0002(11) N28B .139(4) .048(2) .0515(19) .026(2) .012(2) -.0004(16) C29B .111(4) .098(4) .053(2) .035(3) .028(3) .012(3) C30B .090(3) .064(3) .047(2) -.011(2) -.003(2) .0128(19) C31B .100(3) .0342(19) .044(2) .002(2) .000(2) .0045(15) N27C .0389(15) .0333(13) .0326(12) -.0039(11) .0068(10) -.0038(10) N28C .0453(16) .0396(15) .0453(15) -.0046(12) .0124(12) -.0115(12) C29C .057(2) .0335(18) .0467(18) -.0071(16) .0040(16) -.0086(15) C30C .053(2) .050(2) .077(3) -.0224(19) .017(2) -.015(2) C31C .056(2) .051(2) .068(2) -.0168(17) .031(2) -.0189(19) N33 .0545(19) .0349(16) .0371(14) .0033(13) -.0029(13) .0032(12) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type full #ActaC _refine_ls_weighting_scheme calc #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method Zachariasen #ActaC _refine_ls_extinction_coef 4943(264) #ActaC _refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970 _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 3391 #ActaC _refine_ls_number_parameters 554 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .095 #ActaC _refine_ls_R_factor_obs .048 #ActaC _refine_ls_wR_factor_all .081 #ActaC _refine_ls_wR_factor_obs .058 #ActaC _refine_ls_goodness_of_fit_all 1.097 #ActaC _refine_ls_goodness_of_fit_obs 1.01 #ActaC _refine_ls_shift/esd_max .08 #ActaC _refine_ls_shift/esd_mean .007 #ActaC _refine_diff_density_min -.345 #ActaC _refine_diff_density_max .357 #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 N1 C2 1.326(4) . . ? N1 C6 1.343(4) . . ? C2 N3 1.338(4) . . ? C2 C12A 1.511(5) . . ? N3 C4 1.348(4) . . ? C4 C5 1.370(4) . . ? C4 C12B 1.514(4) . . ? C5 C6 1.415(4) . . ? C5 N7C 1.427(4) . . ? C6 N13 1.339(4) . . ? C12A H122A .97(5) . . ? C12A H121A .97(4) . . ? C12A N7A 1.449(5) . . ? N7A C11A 1.342(5) . . ? N7A N8A 1.355(4) . . ? N8A C9A 1.335(5) . . ? C9A H9A 1.01(5) . . ? C9A C10A 1.383(6) . . ? C10A H10A .94(5) . . ? C10A C11A 1.362(5) . . ? C11A H11A .99(5) . . ? C12B H121B .96(5) . . ? C12B H122B .96(5) . . ? C12B N7B 1.448(4) . . ? N7B C11B 1.321(5) . . ? N7B N8B 1.336(5) . . ? N8B C9B 1.322(6) . . ? C9B H9B .93(6) . . ? C9B C10B 1.354(7) . . ? C10B H10B .99(5) . . ? C10B C11B 1.356(6) . . ? C11B H11B .90(5) . . ? N7C C11C 1.333(5) . . ? N7C N8C 1.359(4) . . ? N8C C9C 1.325(5) . . ? C9C H9C .99(5) . . ? C9C C10C 1.379(6) . . ? C10C H10C .97(6) . . ? C10C C11C 1.350(6) . . ? C11C H11C .91(5) . . ? N13 H131 .83(4) . . ? N13 H132 .84(4) . . ? N21 C22 1.336(4) . . ? N21 C26 1.344(4) . . ? C22 N23 1.323(4) . . ? C22 C32A 1.508(5) . . ? N23 C24 1.350(4) . . ? C24 C25 1.371(4) . . ? C24 C32B 1.516(5) . . ? C25 C26 1.409(4) . . ? C25 N27C 1.430(4) . . ? C26 N33 1.341(4) . . ? C32A H322A .93(4) . . ? C32A H321A 1.02(4) . . ? C32A N27A 1.457(5) . . ? N27A C31A 1.341(4) . . ? N27A N28A 1.349(4) . . ? N28A C29A 1.333(6) . . ? C29A H29A .92(6) . . ? C29A C30A 1.390(6) . . ? C30A H30A .99(5) . . ? C30A C31A 1.353(6) . . ? C31A H31A .93(5) . . ? C32B H321B .96(5) . . ? C32B H322B .98(5) . . ? C32B N27B 1.444(5) . . ? N27B N28B 1.329(5) . . ? N27B C31B 1.333(5) . . ? N28B C29B 1.319(7) . . ? C29B H29B .98(6) . . ? C29B C30B 1.364(8) . . ? C30B H30B .96(6) . . ? C30B C31B 1.357(6) . . ? C31B H31B 1.01(6) . . ? N27C C31C 1.336(5) . . ? N27C N28C 1.359(4) . . ? N28C C29C 1.320(4) . . ? C29C H29C .90(4) . . ? C29C C30C 1.360(6) . . ? C30C H30C .91(5) . . ? C30C C31C 1.361(6) . . ? C31C H31C .88(4) . . ? N33 H331 .88(5) . . ? N33 H332 .92(4) . . ? 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 H131 H132 1.45(5) . . ? H321B H322B 1.49(7) . . ? H331 H332 1.52(6) . . ? H121A H122A 1.54(6) . . ? H321A H322A 1.62(6) . . ? H121B H122B 1.63(7) . . ? C6 H132 1.88(4) . . ? C6 H131 1.89(4) . . ? N8B H9B 1.89(6) . . ? N27A H322A 1.91(4) . . ? N27A H31A 1.91(5) . . ? N28C H29C 1.93(4) . . ? C26 H332 1.95(4) . . ? N27C H31C 1.95(4) . . ? N7C H11C 1.95(5) . . ? N7B H122B 1.95(5) . . ? C26 H331 1.95(5) . . ? N8C H9C 1.96(5) . . ? N7B H121B 1.97(4) . . ? N28A H29A 1.98(6) . . ? N7B H11B 1.98(5) . . ? N27B H322B 1.99(5) . . ? C4 H122B 1.99(5) . . ? N27B H31B 2.00(7) . . ? C2 H121A 2.01(4) . . ? C22 H322A 2.02(4) . . ? N7A H121A 2.02(4) . . ? C10B H11B 2.02(5) . . ? N7A H122A 2.02(5) . . ? C24 H322B 2.02(5) . . ? C2 H122A 2.03(5) . . ? N28B H29B 2.03(6) . . ? N27B H321B 2.03(5) . . ? C30C H29C 2.04(4) . . ? C29C H30C 2.04(5) . . ? C4 H121B 2.04(4) . . ? C31C H30C 2.04(5) . . ? N27A H321A 2.04(4) . . ? C31B H30B 2.05(6) . . ? C30C H31C 2.06(4) . . ? N7A H11A 2.06(5) . . ? C30B H29B 2.07(6) . . ? C10C H11C 2.07(5) . . ? N8A H9A 2.08(5) . . ? C11A H10A 2.08(5) . . ? C22 H321A 2.08(4) . . ? C30A H29A 2.08(6) . . ? C11C H10C 2.09(6) . . ? C9A H10A 2.09(5) . . ? C31A H30A 2.09(5) . . ? N27B C29B 2.091(6) . . ? C24 H321B 2.09(5) . . ? N7B C9B 2.097(6) . . ? N8C H332 2.10(4) . 1_554 ? C10B H9B 2.10(6) . . ? C10A H9A 2.11(5) . . ? C11B H10B 2.11(5) . . ? N27C C29C 2.112(4) . . ? N7A C9A 2.116(5) . . ? C9C H10C 2.12(6) . . ? N27A C29A 2.119(5) . . ? N7C C9C 2.119(4) . . ? C9B H10B 2.12(5) . . ? C29B H30B 2.13(6) . . ? C9B C11B 2.136(7) . . ? C10A H11A 2.14(5) . . ? C30A H31A 2.14(5) . . ? C29B C31B 2.148(7) . . ? C29A H30A 2.15(5) . . ? C29C C31C 2.161(5) . . ? C9C C11C 2.162(6) . . ? N27B C30B 2.167(5) . . ? N28C H132 2.17(4) . . ? N7B C10B 2.169(5) . . ? N27C C30C 2.171(5) . . ? N7C C10C 2.173(5) . . ? C29A C31A 2.173(6) . . ? C10C H9C 2.17(5) . . ? C9A C11A 2.176(5) . . ? N27A C30A 2.177(5) . . ? N7A C10A 2.177(5) . . ? N8B C11B 2.191(5) . . ? N28B C31B 2.204(5) . . ? C30B H31B 2.20(6) . . ? N8C C11C 2.218(5) . . ? N28C C31C 2.223(5) . . ? N28A C31A 2.225(5) . . ? N8B C10B 2.225(5) . . ? N28C C30C 2.228(5) . . ? N28B C30B 2.231(6) . . ? N8A C11A 2.237(5) . . ? N8C C10C 2.240(5) . . ? N28A C30A 2.251(5) . . ? N8A C10A 2.254(6) . . ? C22 C24 2.262(4) . . ? C2 C4 2.271(4) . . ? C2 C6 2.275(4) . . ? C22 C26 2.280(4) . . ? N1 N13 2.297(4) . . ? N21 N33 2.307(4) . . ? N23 C25 2.375(4) . . ? N21 C25 2.381(4) . . ? N3 C5 2.381(4) . . ? C4 C6 2.383(4) . . ? N1 N3 2.387(3) . . ? N21 N23 2.388(4) . . ? N1 C5 2.390(4) . . ? C24 C26 2.391(4) . . ? N3 C12A 2.392(4) . . ? N28A H322A 2.39(4) . . ? N1 H132 2.40(4) . . ? C25 N33 2.405(4) . . ? C12B N8B 2.408(6) . . ? C5 N13 2.409(4) . . ? C32B N28B 2.409(5) . . ? N23 C32A 2.409(5) . . ? N21 C32A 2.409(4) . . ? C25 N28C 2.411(4) . . ? C5 N8C 2.429(4) . . ? N3 C12B 2.430(4) . . ? C12A N8A 2.432(4) . . ? N23 C32B 2.432(5) . . ? C32A N28A 2.437(5) . . ? N3 H122A 2.44(5) . . ? C24 N27C 2.440(4) . . ? N1 C12A 2.441(4) . . ? N23 H322A 2.44(4) . . ? N21 H332 2.45(4) . . ? C4 N7C 2.451(4) . . ? C24 N27B 2.452(4) . . ? C22 N27A 2.454(4) . . ? H29C H30C 2.46(7) . . ? C6 N7C 2.459(4) . . ? C26 N27C 2.461(4) . . ? N7C H121B 2.46(4) . . ? C5 C11C 2.477(5) . . ? C4 N7B 2.478(4) . . ? H322B H31B 2.48(8) . . ? C2 N7A 2.484(4) . . ? H10B H11B 2.49(7) . . ? H9A H30A 2.49(7) . 2_547 ? C32B C31B 2.493(6) . . ? H9A H10A 2.50(7) . . ? H30C H31C 2.50(7) . . ? C25 C31C 2.499(5) . . ? C12B C11B 2.500(6) . . ? C12A C11A 2.507(6) . . ? C32A C31A 2.510(5) . . ? N8B H121B 2.51(4) . . ? C5 C12B 2.518(5) . . ? N8B H331 2.53(5) . 1_554 ? N7C H131 2.53(4) . . ? C25 C32B 2.531(5) . . ? H122B H11B 2.54(7) . . ? N8A H121A 2.54(4) . . ? C5 H131 2.55(4) . . ? H10C H11C 2.55(8) . . ? N21 H321A 2.55(3) . . ? H29B H30B 2.55(8) . . ? N27C H321B 2.56(5) . . ? C11B H122B 2.56(5) . . ? C5 H121B 2.56(4) . . ? N27C H331 2.56(4) . . ? H29A H30A 2.57(8) . . ? H10A H11A 2.58(7) . . ? N3 H122B 2.59(5) . . ? C25 H331 2.60(5) . . ? N28B H321B 2.61(5) . . ? H321A H31A 2.61(6) . . ? C32A H31A 2.62(4) . . ? H9B H10B 2.62(8) . . ? H30B H31B 2.62(9) . . ? H30A H31A 2.64(7) . . ? C22 C25 2.640(4) . . ? C31B H322B 2.64(5) . . ? H9C H10C 2.65(8) . . ? N23 H322B 2.65(5) . . ? N28A H11A 2.65(5) . 2_556 ? C25 H321B 2.65(5) . . ? C2 C5 2.656(4) . . ? H9C H332 2.67(6) . 1_554 ? N8A H10B 2.67(5) . 1_556 ? C32B H31B 2.67(7) . . ? C5 H11C 2.68(5) . . ? N28B H131 2.69(4) . . ? H122B H31A 2.69(7) . 4_554 ? H322A H30B 2.70(7) . 3_666 ? H122A H11A 2.70(6) . . ? H30A H30B 2.71(8) . 1_556 ? N8C H121B 2.72(4) . . ? N3 H121A 2.72(4) . . ? C25 H31C 2.72(4) . . ? C11A H122A 2.72(4) . . ? H132 H29C 2.72(6) . . ? N8A H31B 2.72(7) . 2_546 ? N1 C4 2.727(4) . . ? N21 C24 2.731(4) . . ? H9B H331 2.73(8) . 1_554 ? H122A H10B 2.75(7) . 3_655 ? N3 C6 2.750(4) . . ? N23 C26 2.754(4) . . ? N33 H121B 2.77(4) . 4_456 ? H9A H321A 2.77(6) . 4_455 ? H121A H10B 2.77(6) . 3_655 ? C31A H321A 2.77(3) . . ? H10B H30A 2.78(7) . 2_546 ? N28B H11C 2.78(5) . 4_455 ? N21 H9C 2.78(5) . 1_556 ? N8B H31C 2.78(4) . 4_554 ? C12A H11A 2.79(5) . . ? H31A H30B 2.79(8) . 1_556 ? C12B H11B 2.79(5) . . ? N28A H122A 2.80(5) . 2_556 ? N1 N7A 2.799(4) . . ? H11A H322A 2.82(7) . 2_546 ? C9C H332 2.82(4) . 1_554 ? C9C H29B 2.82(6) . . ? C29C H132 2.84(4) . . ? N7C N13 2.837(4) . . ? N13 H321B 2.84(5) . 4 ? N27C N33 2.841(4) . . ? H31C H331 2.85(6) . 4_455 ? H9A H9B 2.86(8) . 1_556 ? C30A H11B 2.86(5) . 4_456 ? C30A H321A 2.87(4) . 3_667 ? N33 H31C 2.87(4) . 4 ? C29A H11B 2.87(5) . 4_456 ? H131 H29B 2.87(7) . . ? H132 H321B 2.87(6) . 4 ? N8C H29B 2.88(6) . . ? C9A H31B 2.88(7) . 2_546 ? N1 H29C 2.88(4) . . ? H9A H10B 2.89(7) . 1_556 ? N1 H121A 2.89(4) . . ? H31C H332 2.89(6) . 4_455 ? H10A H322A 2.89(7) . 4_455 ? N7A H31B 2.89(7) . 2_546 ? H11A H30B 2.89(8) . 4_455 ? N13 H11C 2.89(5) . 4_455 ? N21 H31A 2.89(5) . . ? C9A H29C 2.90(4) . . ? N23 N27B 2.900(4) . . ? C6 H321B 2.90(5) . 4 ? C2 H10C 2.91(6) . 4_455 ? C10A H29C 2.91(4) . . ? C29C H9B 2.91(6) . 1_556 ? C11C H131 2.92(3) . . ? C12B N7C 2.928(5) . . ? C31A H122B 2.93(5) . 4_456 ? C32B N27C 2.930(5) . . ? H11C H131 2.93(6) . 4 ? N7B H9B 2.95(6) . . ? N3 H10C 2.95(6) . 4_455 ? N3 N7B 2.948(3) . . ? N28C H321B 2.95(5) . . ? C26 H121B 2.96(4) . 4_456 ? N28C H9B 2.96(6) . 1_556 ? N27C H29C 2.96(4) . . ? N1 H321B 2.97(5) . 4 ? H121A H31B 2.97(7) . 4 ? C31A H11B 2.97(5) . 4_456 ? H10A H30C 2.97(7) . . ? H10C H29A 2.97(9) . 3_666 ? C22 H30C 2.98(5) . 4 ? H11C H132 2.99(7) . 4 ? N27A H29A 3.00(6) . . ? N13 N28C 3.000(4) . . ? N23 H31B 3.00(7) . . ? H9A H30B 3.01(8) . 2_546 ? C9B H11B 3.01(5) . . ? C31C H321B 3.01(5) . . ? C6 H11C 3.01(5) . 4_455 ? N28A H11B 3.02(5) . 4_456 ? N8C N33 3.020(4) . 1_554 ? H31A H29B 3.02(7) . 1_556 ? C4 H10C 3.03(6) . 4_455 ? H9C H29B 3.03(8) . . ? N27B H29B 3.03(6) . . ? C31C H331 3.03(4) . . ? N1 H10C 3.03(6) . 4_455 ? C29C H31C 3.03(4) . . ? N1 H322B 3.03(5) . 4 ? N7C H9C 3.03(5) . . ? C31C H29C 3.04(4) . . ? C26 H31C 3.04(4) . 4 ? N1 H131 3.04(4) . . ? N8B H332 3.05(4) . 1_554 ? N27C H30C 3.05(5) . . ? N27A H11B 3.05(5) . 4_456 ? N8B H11B 3.05(5) . . ? N28A H31A 3.05(5) . . ? N28C H31C 3.05(4) . . ? C11B H9B 3.05(6) . . ? H9A H322A 3.06(6) . 4_455 ? H321A H30A 3.06(6) . 3_667 ? H121B H332 3.06(6) . 4_554 ? N23 H30C 3.06(5) . 4 ? H9B H29C 3.06(7) . 1_554 ? N21 H122B 3.06(5) . 4_456 ? C9C H11C 3.06(5) . . ? N8C H11C 3.06(5) . . ? N21 H30C 3.07(5) . 4 ? C5 H122B 3.07(5) . . ? C25 H30C 3.07(5) . 4 ? C31A H29A 3.07(6) . . ? C26 H30C 3.07(5) . 4 ? H10B H322B 3.08(7) . 4_554 ? C9B H331 3.08(5) . 1_554 ? C24 H30C 3.08(5) . 4 ? N27B H30B 3.08(6) . . ? H122A H29A 3.08(8) . 2_546 ? H11C H131 3.08(6) . . ? C31B H29B 3.09(6) . . ? C25 H322B 3.09(5) . . ? N7A H9A 3.09(5) . . ? C29B H131 3.09(4) . . ? N7A H10A 3.09(5) . . ? N28C H30C 3.09(5) . . ? C11A H29C 3.09(4) . . ? C22 H31A 3.10(4) . . ? C31A H30B 3.10(6) . 1_556 ? C29A H31A 3.10(5) . . ? N3 H29A 3.10(6) . 2_546 ? C6 H10C 3.11(6) . 4_455 ? C11C H121B 3.11(4) . . ? N21 H331 3.11(5) . . ? N8B N33 3.112(5) . 1_554 ? N7C H10C 3.11(6) . . ? C5 H10C 3.11(6) . 4_455 ? N21 N27A 3.115(4) . . ? N8A H29C 3.12(4) . . ? N28B H31B 3.12(7) . . ? C31A H321A 3.13(3) . 3_667 ? N27A H30A 3.13(5) . . ? C11B H121B 3.13(5) . . ? N7B H10B 3.13(5) . . ? C9A H10B 3.13(5) . 1_556 ? C11C H9C 3.14(5) . . ? C11A H9A 3.14(5) . . ? C11B H29A 3.15(6) . 2_546 ? C5 H132 3.15(4) . . ? C9A H11A 3.15(5) . . ? C30A H30B 3.15(6) . 1_556 ? N8B H122B 3.15(5) . . ? C30B H31A 3.15(4) . 1_554 ? N8A H10A 3.15(5) . . ? C10B H322B 3.16(5) . 4_554 ? C29B H31B 3.16(6) . . ? N28B H322B 3.16(5) . . ? C10B H30A 3.16(5) . 2_546 ? N21 H322A 3.16(4) . . ? C30B H30A 3.16(5) . 1_554 ? N8A H121A 3.16(4) . 3_656 ? N23 H321A 3.16(4) . . ? H9C H321A 3.16(6) . 1_554 ? H121B H331 3.17(6) . 4_554 ? N1 H122A 3.17(5) . . ? N28A H321A 3.17(4) . . ? N28B H30B 3.17(6) . . ? C30A H9A 3.17(5) . 2_557 ? N8C H10C 3.17(6) . . ? N8A H11A 3.17(5) . . ? N8A H122A 3.17(5) . . ? C9A H30B 3.17(6) . 2_546 ? N23 H10A 3.18(5) . 4 ? C22 C31A 3.176(5) . . ? C31A H322A 3.18(5) . . ? N23 C31B 3.180(5) . . ? C4 N8B 3.181(5) . . ? C24 N28C 3.181(4) . . ? C10A H31B 3.18(6) . 2_546 ? N8B H10B 3.18(5) . . ? C11A H31B 3.19(7) . 2_546 ? N28C H331 3.19(4) . . ? N13 N28B 3.189(5) . . ? C10B H29A 3.19(6) . 2_546 ? C30B H10A 3.19(5) . 4 ? N7A H29C 3.20(4) . . ? N28B H132 3.20(4) . . ? C9A H30A 3.20(5) . 2_547 ? N28A H30A 3.21(5) . . ? C29A H321A 3.21(4) . 3_667 ? H9A H29C 3.21(6) . . ? C25 H332 3.21(4) . . ? C4 N8C 3.211(4) . . ? N3 H121B 3.22(4) . . ? N8C H131 3.22(4) . . ? H9C H31A 3.22(7) . 1_554 ? C31B H10A 3.22(5) . 4 ? C29A H122A 3.23(5) . 2_556 ? C31B H321B 3.23(5) . . ? H122A H11B 3.23(7) . 3_655 ? C12A H10B 3.24(5) . 3_655 ? H31C H331 3.24(6) . . ? H11B H29A 3.24(8) . 4_554 ? C9B H9A 3.25(5) . 1_554 ? N23 H321B 3.25(5) . . ? N7B H29A 3.25(6) . 2_546 ? N23 N27A 3.259(4) . . ? C11A H121A 3.26(4) . . ? C30B H11A 3.26(5) . 4 ? C24 N28B 3.263(5) . . ? H10A H29C 3.27(6) . . ? C24 C31B 3.270(5) . . ? C9B H31C 3.27(4) . 4_554 ? H321B H31C 3.28(6) . . ? C10B H9A 3.28(5) . 1_554 ? C6 C11C 3.283(5) . . ? N1 N8A 3.283(4) . . ? H10A H30B 3.29(8) . 4_455 ? C32A H9A 3.29(5) . 4 ? H11B H30A 3.30(7) . 4_554 ? H9B H31C 3.30(7) . 4_554 ? C9A H9B 3.30(6) . 1_556 ? N7C H332 3.30(4) . 1_554 ? C6 H11C 3.31(5) . . ? C29B H31A 3.31(5) . 1_554 ? C10A H30C 3.31(5) . . ? C2 C11A 3.311(5) . . ? N21 C31A 3.322(4) . . ? C9B H29A 3.33(6) . 2_546 ? C24 H31B 3.33(7) . . ? C2 N8A 3.329(4) . . ? H121A H121A 3.33(6) . 3_656 ? H131 H321B 3.34(6) . 4 ? H11A H29B 3.34(7) . 4_455 ? C26 N28C 3.347(4) . . ? C10C H29B 3.35(5) . . ? C26 H122B 3.35(5) . 4_456 ? N21 H121B 3.35(4) . 4_456 ? C11C N13 3.354(5) . . ? H121A H322B 3.36(6) . 4 ? C26 C31C 3.364(5) . . ? C9B H322B 3.37(5) . 4_554 ? C12B N8C 3.367(5) . . ? C22 N28A 3.368(4) . . ? H11B H29A 3.37(8) . 2_546 ? N1 C32B 3.371(5) . 4 ? N13 H29C 3.38(4) . . ? N7C H29B 3.38(5) . . ? C30C H9B 3.38(6) . 1_556 ? N33 H9C 3.38(5) . 1_556 ? N8A C10B 3.380(5) . 1_556 ? C30A H122B 3.38(5) . 4_456 ? H321A H30B 3.39(7) . 3_666 ? N13 H11C 3.39(5) . . ? N27C H132 3.39(4) . . ? C32A H30B 3.39(6) . 3_666 ? C9C H121B 3.40(5) . . ? N8B H29A 3.40(6) . 2_546 ? C32B N28C 3.405(5) . . ? C24 C31C 3.407(5) . . ? C6 N8C 3.410(4) . . ? H132 H30C 3.41(7) . 4 ? N8A H9B 3.41(6) . 1_556 ? C11A H322A 3.41(4) . 2_546 ? N27C H9B 3.42(6) . 1_556 ? C10B H122A 3.42(5) . 3_655 ? C31B H121A 3.42(4) . 4_455 ? H9A H31B 3.42(8) . 2_546 ? H9A H30C 3.42(7) . . ? C4 C11C 3.425(5) . . ? C9A C29C 3.429(5) . . ? C12B C26 3.436(5) . 4_554 ? C9A C31B 3.442(5) . 2_546 ? C30C H132 3.44(4) . 4_455 ? N28C H131 3.44(4) . . ? C2 H11A 3.44(5) . . ? H131 H30C 3.44(6) . 4 ? H322A H31A 3.44(6) . . ? C10A H322A 3.44(4) . 4_455 ? C26 H31C 3.45(4) . . ? H121B H31C 3.45(6) . 4_554 ? C31C N33 3.453(5) . . ? H122B H29B 3.46(8) . 4 ? H121B H11C 3.46(7) . . ? H11B H31A 3.46(7) . 4_554 ? C29B H122B 3.46(5) . 4_455 ? C29B H11C 3.47(5) . 4_455 ? C11A N28A 3.472(5) . 2_546 ? C25 C29C 3.472(4) . . ? C32B C29B 3.472(6) . . ? N8C H331 3.47(4) . 1_554 ? C32A H10A 3.48(5) . 4 ? C4 C11B 3.476(5) . . ? C12B C9B 3.477(6) . . ? N27A H31A 3.48(5) . 3_667 ? C10A H30B 3.48(6) . 2_546 ? H11A H10C 3.48(8) . 4_455 ? N8A H322B 3.49(5) . 4 ? C5 C9C 3.486(5) . . ? H122B H30A 3.49(7) . 4_554 ? H11C H29B 3.49(7) . 4 ? C30C H131 3.49(4) . 4_455 ? C2 N13 3.493(4) . . ? H321B H31B 3.49(8) . . ? C26 H9C 3.49(5) . 1_556 ? N27A C31A 3.496(5) . 3_667 ? C12A C9A 3.502(5) . . ? H121B H332 3.50(6) . 1_554 ? C10A C29C 3.503(5) . . ? N1 C11A 3.504(5) . . ? C12B N33 3.504(5) . 4_554 ? C22 N33 3.506(4) . . ? N3 H11B 3.51(5) . . ? C2 H322B 3.51(5) . 4 ? C29C H9A 3.51(5) . . ? H10A H31B 3.51(8) . 4_455 ? C29C H321B 3.51(5) . . ? C12B N21 3.510(4) . 4_554 ? C32A C29A 3.511(6) . . ? C26 C31C 3.513(5) . 4 ? C5 H11C 3.51(5) . 4_455 ? H321A H31A 3.52(6) . 3_667 ? C11A H30B 3.52(6) . 4_455 ? N1 H11C 3.52(5) . 4_455 ? C6 C11C 3.525(5) . 4_455 ? H10A H30B 3.53(8) . 2_546 ? C22 H10A 3.53(5) . 4 ? C30A H10B 3.53(5) . 2_556 ? N27A H11A 3.53(5) . 2_556 ? C22 H11B 3.53(5) . 4_456 ? H9C H29A 3.53(8) . 3_666 ? N3 C11B 3.532(5) . . ? C29B H11A 3.54(5) . 4 ? C6 H29C 3.54(4) . . ? H121B H11B 3.54(7) . . ? N33 H31C 3.54(5) . . ? C4 H11C 3.54(5) . . ? N28C H31C 3.54(5) . 4 ? N7C H122B 3.54(5) . . ? C6 C32B 3.546(5) . 4 ? N8A C31B 3.546(5) . 2_546 ? C9A H322A 3.55(4) . 4_455 ? N33 H9B 3.55(6) . 1_556 ? N33 H122B 3.55(5) . 4_456 ? C24 H31C 3.55(4) . . ? C30C H10A 3.55(5) . . ? C26 C30C 3.555(5) . 4 ? C25 H31C 3.56(4) . 4 ? N27C H322B 3.56(5) . . ? N27A H321A 3.56(3) . 3_667 ? C29C H131 3.56(4) . 4_455 ? N21 H31C 3.56(4) . 4 ? C9C H331 3.56(4) . 4_554 ? C5 C10C 3.565(5) . . ? C25 N27B 3.569(4) . . ? C6 H322B 3.57(5) . 4 ? C25 C30C 3.574(5) . . ? C10C H331 3.58(4) . 4_554 ? H9B H322B 3.58(8) . 4_554 ? C32B C30B 3.578(6) . . ? C5 N28B 3.579(5) . 4 ? C11C N28B 3.580(6) . 4 ? C31A C30B 3.580(5) . 1_556 ? C5 N7B 3.582(4) . . ? C30C H9A 3.58(5) . . ? C12B C10B 3.587(5) . . ? C11B N23 3.588(5) . 4_554 ? N8B C31C 3.590(6) . 4_554 ? C30C H321B 3.59(5) . . ? H121A H31B 3.59(7) . 2_546 ? H10B H29A 3.59(8) . 2_546 ? N28A H31A 3.59(4) . 3_667 ? C31C N33 3.594(5) . 4_455 ? C12A C10A 3.594(6) . . ? C32A H11A 3.59(5) . 2_556 ? C9A H30C 3.59(5) . . ? C12A N28A 3.595(5) . 2_546 ? C29A H10C 3.60(6) . 3_666 ? C31C H132 3.60(4) . 4_455 ? C32A C30A 3.597(5) . . ? N13 C29C 3.598(5) . . ? C9C N21 3.599(4) . 1_554 ? N1 C29C 3.600(4) . . ? C25 H121B 3.60(4) . 4_456 ? H11C H29C 3.60(7) . 4 ? N21 C30C 3.606(5) . 4 ? C6 C10C 3.610(5) . 4_455 ? C31C H332 3.61(4) . 4_455 ? N28C N33 3.611(4) . . ? C9A H321A 3.61(3) . 4_455 ? N7B H31C 3.61(4) . 4_554 ? H122B H332 3.61(6) . 4_554 ? C32B C31C 3.615(6) . . ? C11B H122A 3.62(5) . 3_655 ? N1 N27B 3.623(4) . 4 ? C4 N13 3.625(4) . . ? C4 C12A 3.627(5) . . ? N13 H29B 3.63(6) . . ? C30B H322A 3.63(4) . 3_666 ? H321A H29A 3.63(7) . 3_667 ? C11C H29B 3.63(5) . . ? C24 N33 3.631(4) . . ? C10C H121B 3.63(5) . . ? N13 C30C 3.633(5) . 4 ? C22 C32B 3.636(5) . . ? N3 N7A 3.636(4) . . ? C32A C31A 3.637(5) . 3_667 ? C24 C32A 3.639(5) . . ? C11B C22 3.641(5) . 4_554 ? N7B C26 3.641(4) . 4_554 ? C26 C32A 3.643(5) . . ? C12B H31A 3.64(4) . 4_554 ? C29B H10A 3.64(5) . 4 ? N28A H321A 3.64(3) . 3_667 ? C2 C12B 3.645(5) . . ? C32A C30A 3.646(6) . 3_667 ? C12A H31B 3.65(6) . 2_546 ? C9A C30B 3.650(6) . 2_546 ? C30B H9A 3.65(5) . 2_556 ? C29A H322A 3.66(4) . . ? N23 H11B 3.66(5) . 4_456 ? C31C H331 3.66(4) . 4_455 ? N27A N27A 3.660(4) . 3_667 ? C22 H122B 3.66(5) . 4_456 ? N27B H10A 3.66(5) . 4 ? C10C H29A 3.66(6) . 3_666 ? N8A C9B 3.661(6) . 1_556 ? C11C N13 3.662(5) . 4 ? N8C N13 3.663(4) . . ? C6 C12A 3.665(5) . . ? C31C H9B 3.67(6) . 1_556 ? C4 H11B 3.67(5) . . ? N13 H30C 3.67(5) . 4 ? N1 C10C 3.672(5) . 4_455 ? N7C H132 3.68(4) . . ? C9C N33 3.676(5) . 1_554 ? C30A C30B 3.680(6) . 1_556 ? C11B C31A 3.681(6) . 4_554 ? N27A H122B 3.68(5) . 4_456 ? N23 N27C 3.683(4) . . ? N21 N27C 3.684(3) . . ? N1 N7C 3.687(3) . . ? C2 H29A 3.69(6) . 2_546 ? C9A C10B 3.687(6) . 1_556 ? C10A C30C 3.689(6) . . ? C12B C11C 3.689(6) . . ? N8B H10C 3.69(6) . 4_455 ? C10A H30B 3.69(6) . 4_455 ? N3 N7C 3.694(4) . . ? C29C H10A 3.70(5) . . ? C10B H121A 3.70(4) . 3_655 ? C9B H121B 3.70(4) . . ? C10B C30A 3.705(6) . 2_546 ? C31B H30A 3.71(5) . 1_554 ? C10C H332 3.71(4) . 4_554 ? C6 N27B 3.708(4) . 4 ? C5 C10C 3.708(5) . 4_455 ? C25 C30C 3.708(5) . 4 ? C31A H322A 3.71(4) . 3_667 ? C2 H132 3.71(4) . . ? N28C H30C 3.71(5) . 4 ? N13 C32B 3.712(5) . 4 ? N8A H30A 3.71(5) . 2_547 ? C11B C30A 3.713(6) . 4_554 ? N3 H30A 3.71(5) . 4_554 ? C29A H11A 3.72(5) . 2_556 ? C11B N27A 3.720(5) . 4_554 ? C10B C29A 3.723(6) . 2_546 ? C22 C30C 3.729(5) . 4 ? C9A C9B 3.729(7) . 1_556 ? C12B H332 3.73(4) . 4_554 ? C10A C31B 3.730(6) . 2_546 ? C10C H131 3.73(4) . . ? N8C H11C 3.73(5) . 4_455 ? C5 H321B 3.73(5) . 4 ? C22 H9C 3.73(5) . 1_556 ? C29A H9C 3.73(5) . 3_666 ? C2 N27B 3.737(4) . 4 ? C11B C24 3.739(5) . 4_554 ? N27C H332 3.74(4) . . ? C10B C24 3.742(5) . 4_554 ? C30A H322A 3.75(4) . 3_667 ? N7B C25 3.748(4) . 4_554 ? N23 N28A 3.748(4) . . ? C32B H132 3.75(4) . 4_455 ? N28A H10C 3.75(6) . 3_666 ? N8C N21 3.751(4) . 1_554 ? C9A C30C 3.753(6) . . ? C10A C30B 3.754(7) . 4_455 ? C6 N28B 3.755(6) . 4 ? C11C H131 3.76(4) . 4 ? C11B C29A 3.762(6) . 4_554 ? C22 H332 3.76(4) . . ? N8C C29B 3.765(6) . . ? N7B H331 3.77(4) . 1_554 ? C4 H122A 3.77(5) . . ? C31B H9A 3.77(5) . 2_556 ? N3 N8B 3.769(5) . . ? C2 C10C 3.770(5) . 4_455 ? C11C H132 3.77(4) . 4 ? C24 H322A 3.77(4) . . ? C12A H322B 3.77(5) . 4 ? N7B N21 3.775(4) . 4_554 ? C9B H30A 3.78(5) . 2_546 ? C2 H321B 3.78(5) . 4 ? C9B N28C 3.776(6) . 1_554 ? N1 N28C 3.778(4) . . ? C4 N28B 3.781(5) . 4 ? C11A C30B 3.784(6) . 4_455 ? C11B N28A 3.791(5) . 4_554 ? C9A H121A 3.79(4) . . ? N13 C29B 3.794(7) . . ? C30C H331 3.80(4) . . ? C6 C12B 3.796(4) . . ? C32A H30A 3.80(5) . 3_667 ? C30B H122B 3.80(5) . 4_455 ? C12A H10C 3.80(6) . 4_455 ? C32A H31A 3.80(5) . 3_667 ? C11C H332 3.80(4) . 4_554 ? C9C C29B 3.800(7) . . ? C4 H29A 3.80(6) . 2_546 ? N1 H11A 3.80(5) . . ? N8B C25 3.803(5) . 4_554 ? N28B N28C 3.807(4) . . ? C26 C32B 3.808(5) . . ? C32B H31C 3.81(4) . . ? N8A C29C 3.809(5) . . ? C12A H29A 3.81(6) . 2_546 ? N27C H31C 3.81(4) . 4 ? N8B N8C 3.812(5) . . ? N27B H131 3.81(4) . . ? C32A H30C 3.82(5) . 4 ? C9B C29C 3.820(6) . 1_554 ? N27B H11C 3.82(5) . 4_455 ? C12A H31B 3.82(6) . 4 ? C10C N33 3.823(5) . 4_554 ? N27A H122A 3.82(5) . 2_556 ? N13 C29C 3.824(5) . 4 ? C31A C31A 3.827(6) . 3_667 ? C29B H321B 3.83(5) . . ? N21 C31C 3.827(5) . 4 ? C29C H331 3.83(4) . . ? C11B C29A 3.828(6) . 2_546 ? C9C H131 3.83(4) . . ? C10B N23 3.828(5) . 4_554 ? C2 H122B 3.83(5) . . ? N3 C29A 3.829(5) . 2_546 ? C32A H9C 3.83(5) . 1_556 ? N28A H30B 3.83(6) . 3_666 ? C10B H122B 3.83(5) . . ? C5 H332 3.83(4) . 1_554 ? C9B N33 3.832(6) . 1_554 ? C29C H11C 3.83(5) . 4_455 ? C11B H30A 3.84(5) . 2_546 ? N27B H121A 3.84(4) . 4_455 ? C2 H29C 3.84(4) . . ? N7A C31B 3.840(5) . 2_546 ? N1 C11C 3.843(5) . 4_455 ? C10C H11A 3.84(5) . 4 ? C4 C10C 3.844(5) . 4_455 ? C31A H29B 3.84(6) . 1_556 ? C26 H321A 3.85(3) . . ? N8C C26 3.846(4) . 1_554 ? N28C H11C 3.85(5) . 4_455 ? N13 H322B 3.85(5) . 4 ? C12B C31A 3.847(6) . 4_554 ? C6 N28C 3.848(4) . . ? C32A H11B 3.85(5) . 4_456 ? N23 N28B 3.855(4) . . ? C10A H10A 3.86(5) . 3_556 ? C11B H322B 3.86(5) . 4_554 ? C11B N21 3.863(5) . 4_554 ? N27C H30C 3.86(5) . 4 ? N21 H11B 3.87(5) . 4_456 ? C22 H322B 3.87(5) . . ? C5 C11C 3.868(5) . 4_455 ? N28C C31C 3.873(5) . 4 ? N7C H11C 3.87(5) . 4_455 ? C9C H29A 3.88(6) . 3_666 ? N7A N28A 3.881(4) . 2_546 ? C2 C31B 3.882(6) . 4 ? N27A H30B 3.88(6) . 3_666 ? C4 H131 3.88(4) . . ? N33 H30C 3.89(5) . 4 ? C10B C32B 3.887(5) . 4_554 ? N8C H31C 3.89(5) . 4_554 ? C9C H31A 3.89(5) . 1_554 ? C9B H29C 3.89(4) . 1_554 ? C12B H11C 3.90(5) . . ? N3 C10C 3.896(5) . 4_455 ? C11A C29C 3.896(5) . . ? C30B H322B 3.90(5) . . ? N7A H121A 3.90(4) . 3_656 ? C25 H132 3.90(4) . . ? C4 C29B 3.906(7) . 4 ? C2 C32B 3.906(5) . 4 ? C25 C31C 3.907(5) . 4 ? C29A H9A 3.91(5) . 2_557 ? C29A H10B 3.91(5) . 2_556 ? N28B H30C 3.91(5) . 4 ? C24 C30C 3.915(5) . 4 ? C2 H31B 3.92(6) . 4 ? C22 H9A 3.92(5) . 4 ? C29C H132 3.92(4) . 4_455 ? N7B H10C 3.92(6) . 4_455 ? C4 H121A 3.93(4) . . ? N13 C31C 3.927(5) . 4 ? C9B C24 3.928(7) . 4_554 ? C5 N27B 3.928(4) . 4 ? N28B H10A 3.93(5) . 4 ? C9B H321B 3.94(5) . 4_554 ? C9C N33 3.937(5) . 4_554 ? C31A H31A 3.94(5) . 3_667 ? N23 C30C 3.941(5) . 4 ? N28A C31A 3.942(5) . 3_667 ? C11C H29C 3.94(4) . 4 ? C24 H331 3.95(5) . . ? C32B H10B 3.95(5) . 4_456 ? C29A H11B 3.95(5) . 2_556 ? N7B C24 3.952(4) . 4_554 ? N8A H30B 3.95(6) . 2_546 ? N28A H9C 3.95(5) . 3_666 ? C10A C30B 3.957(6) . 2_546 ? N7C N28B 3.958(5) . 4 ? C6 H121B 3.96(4) . . ? C10A H122A 3.96(5) . . ? C9A C32A 3.961(6) . 4_455 ? C5 N8B 3.962(5) . . ? N13 H10C 3.96(6) . 4_455 ? N7A H10B 3.97(5) . 1_556 ? C24 H10A 3.97(5) . 4 ? C29B H9C 3.97(5) . . ? C11A C31B 3.970(5) . 2_546 ? N7B H332 3.97(4) . 1_554 ? C9B C32B 3.972(6) . 4_554 ? C11A H10C 3.97(6) . 4_455 ? N3 C31B 3.974(5) . 4 ? N27B H30C 3.98(5) . 4 ? C9B C29A 3.976(7) . 2_546 ? C9B C31C 3.977(7) . 4_554 ? N3 N27B 3.982(4) . 4 ? C31A C29B 3.982(6) . 1_556 ? N27B N27C 3.990(4) . . ? N28C C30C 3.990(5) . 4 ? C11A H29B 3.99(6) . 4_455 ? N28B H122B 3.99(5) . 4_455 ? C11B C25 3.995(5) . 4_554 ? C30A H321A 3.99(4) . . ? C12B H10C 4.00(6) . 4_455 ? C31C H9B 4.00(6) . 4_456 ? N27A C30A 3.997(5) . 3_667 ? N7B C22 3.997(4) . 4_554 ? N23 H10B 4.00(5) . 4_456 ? C10A H321A 4.00(3) . 4_455 ? C31C H322B 4.00(5) . . ? C9A C30A 4.005(5) . 2_547 ? C31C H121B 4.01(4) . 4_456 ? C12B H332 4.01(4) . 1_554 ? C31C H9C 4.01(5) . 4_456 ? C10A C32A 4.014(6) . 4_455 ? C12B H331 4.02(4) . 4_554 ? C11C N33 4.022(5) . 4_554 ? C9A H121A 4.02(4) . 3_656 ? C10A C31B 4.025(7) . 4_455 ? C11B H31A 4.03(4) . 4_554 ? N7B N7C 4.030(4) . . ? C9B H122B 4.03(5) . . ? C9B H332 4.03(4) . 1_554 ? C4 N27B 4.035(4) . 4 ? C12B C25 4.039(4) . 4_554 ? C11B C26 4.040(5) . 4_554 ? C10A N23 4.048(5) . 4_455 ? N7A C29C 4.049(4) . . ? N8C C11C 4.051(5) . 4_455 ? C6 C29C 4.052(4) . . ? C12A C10B 4.057(5) . 3_655 ? C12A C29A 4.060(6) . 2_546 ? N27B N28C 4.061(4) . . ? C25 N28B 4.063(4) . . ? C9B C25 4.066(6) . 4_554 ? N8B N27C 4.067(5) . 4_554 ? C22 N27C 4.068(4) . . ? N8B C26 4.070(5) . 4_554 ? C11A C29B 4.071(7) . 4_455 ? C12B C29B 4.071(7) . 4 ? C2 N7C 4.083(4) . . ? N8B C24 4.083(5) . 4_554 ? N7B N8C 4.086(4) . . ? N3 N13 4.089(4) . . ? C12A N8A 4.091(5) . 3_656 ? N23 N33 4.095(4) . . ? C32A N27A 4.096(5) . 3_667 ? N1 N28B 4.097(6) . 4 ? N7B N33 4.103(4) . 4_554 ? C30C N33 4.105(5) . 4_455 ? C9C C26 4.106(5) . 1_554 ? N7B C29A 4.112(5) . 2_546 ? N7B N23 4.112(4) . 4_554 ? N1 C9A 4.113(5) . . ? C5 C29B 4.117(7) . 4 ? C32A C29A 4.124(6) . 3_667 ? C6 N7A 4.129(4) . . ? C10A C29B 4.129(7) . 4_455 ? N7B C31A 4.135(5) . 4_554 ? C2 N28A 4.139(5) . 2_546 ? N3 C30B 4.142(6) . 4 ? N3 N28A 4.145(4) . 2_546 ? N3 N28B 4.145(5) . 4 ? C12A C31B 4.146(6) . 4 ? C12B C22 4.147(5) . 4_554 ? C11B C30A 4.147(6) . 2_546 ? C25 C32A 4.148(5) . . ? N8B C10C 4.154(6) . 4_455 ? N23 C31A 4.155(4) . . ? C22 N27B 4.156(4) . . ? N8A C30B 4.159(6) . 2_546 ? C5 C12A 4.166(5) . . ? N7C C29B 4.170(6) . . ? N8B C26 4.179(5) . 1_554 ? C11C C29B 4.180(7) . 4 ? N3 C30A 4.182(5) . 4_554 ? N1 C31B 4.182(5) . 4 ? N28B N27C 4.183(4) . . ? N8B N7C 4.187(5) . . ? C10C C29A 4.189(6) . 3_666 ? C9B C30A 4.192(7) . 2_546 ? N13 N27C 4.192(4) . . ? C10C N13 4.198(5) . 4 ? N7C N33 4.198(4) . 1_554 ? N8C N33 4.201(4) . 4_554 ? C6 N28B 4.204(5) . . ? N8C C10C 4.204(5) . 4_455 ? C12B C30A 4.204(6) . 4_554 ? C32B C29C 4.206(6) . . ? N3 C29B 4.206(6) . 4 ? C9C C29A 4.215(6) . 3_666 ? N23 C30B 4.217(5) . . ? N7C N33 4.217(4) . 4_554 ? C10B C25 4.220(5) . 4_554 ? C2 N7B 4.221(4) . . ? C9B N27C 4.221(6) . 1_554 ? C12B C9C 4.223(6) . . ? N13 N28C 4.233(4) . 4 ? C10A C22 4.233(5) . 4_455 ? C2 N28B 4.234(6) . 4 ? N8B C29A 4.235(6) . 2_546 ? C11A C32A 4.235(5) . 2_546 ? N1 C12B 4.238(4) . . ? N13 N28B 4.242(6) . 4 ? N13 N27B 4.242(4) . 4 ? C5 C32B 4.243(5) . 4 ? C2 C29A 4.244(5) . 2_546 ? N21 C32B 4.244(4) . . ? C24 C29B 4.246(6) . . ? N27A N28A 4.248(5) . 3_667 ? N7B N33 4.250(4) . 1_554 ? N13 N27B 4.254(4) . . ? C24 C29C 4.254(5) . . ? N21 N28A 4.256(4) . . ? C10C C29B 4.256(7) . . ? N8B N28C 4.260(5) . 1_554 ? N13 N27C 4.263(4) . 4 ? N27C C31C 4.266(5) . 4 ? C22 C30A 4.268(5) . . ? C11C C29C 4.269(5) . 4 ? C4 C30B 4.273(6) . 4 ? N8C N28B 4.274(5) . . ? N1 C10A 4.274(5) . . ? C10A C10A 4.275(6) . 3_556 ? C11B C32A 4.279(6) . 4_554 ? C10C N28A 4.281(5) . 3_666 ? C4 C9B 4.290(6) . . ? C11A N23 4.294(5) . 2_546 ? C4 C9C 4.298(5) . . ? C9B C30C 4.300(7) . 1_554 ? N7B C31C 4.304(5) . 4_554 ? C24 C30B 4.309(5) . . ? C22 C29A 4.311(5) . . ? C10B C22 4.311(5) . 4_554 ? C11A N27A 4.320(5) . 2_546 ? C4 C31B 4.322(5) . 4 ? N7C C11C 4.325(5) . 4_455 ? N27C C30C 4.327(5) . 4 ? N7B C30A 4.328(5) . 4_554 ? C9C N28A 4.331(5) . 3_666 ? C26 N27A 4.333(4) . . ? C2 C9A 4.333(5) . . ? C10C N13 4.340(5) . . ? C12B N28B 4.344(5) . 4 ? C32A C30B 4.345(6) . 3_666 ? C12A N27B 4.355(5) . 4 ? N3 C11A 4.363(5) . . ? C2 C11C 4.366(5) . 4_455 ? C32B C30C 4.367(6) . . ? C9B N27C 4.369(6) . 4_554 ? C11A C10C 4.374(6) . 4_455 ? C22 C31C 4.378(5) . 4 ? C11B C32B 4.379(5) . 4_554 ? C2 C10A 4.382(5) . . ? N27A C29A 4.397(6) . 3_667 ? C9C C31C 4.400(6) . 4_554 ? C26 C29C 4.400(4) . . ? C30C N33 4.406(5) . . ? C32A N28A 4.409(5) . 3_667 ? C22 C31B 4.414(5) . . ? C30A C31A 4.417(6) . 3_667 ? C24 C30C 4.421(5) . . ? C6 C10C 4.423(5) . . ? C6 C9C 4.426(5) . . ? C30A C29B 4.426(7) . 1_556 ? C12B C10C 4.427(6) . . ? C4 C11C 4.438(5) . 4_455 ? 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 C2 N1 C6 117.0(2) . . . ? N1 C2 N3 127.3(3) . . . ? N1 C2 C12A 118.6(3) . . . ? N3 C2 C12A 114.0(3) . . . ? C2 N3 C4 115.5(3) . . . ? N3 C4 C5 122.3(3) . . . ? N3 C4 C12B 116.1(3) . . . ? C5 C4 C12B 121.5(3) . . . ? C4 C5 C6 117.7(3) . . . ? C4 C5 N7C 122.4(3) . . . ? C6 C5 N7C 119.9(3) . . . ? N13 C6 N1 117.8(3) . . . ? N13 C6 C5 122.0(3) . . . ? N1 C6 C5 120.2(3) . . . ? H122A C12A H121A 105(4) . . . ? H122A C12A N7A 112(3) . . . ? H122A C12A C2 108(3) . . . ? H121A C12A N7A 111(2) . . . ? H121A C12A C2 106(2) . . . ? N7A C12A C2 114.1(3) . . . ? C11A N7A N8A 112.0(3) . . . ? C11A N7A C12A 127.7(3) . . . ? N8A N7A C12A 120.2(3) . . . ? C9A N8A N7A 103.7(3) . . . ? H9A C9A N8A 125(3) . . . ? H9A C9A C10A 123(3) . . . ? N8A C9A C10A 112.1(3) . . . ? H10A C10A C11A 128(3) . . . ? H10A C10A C9A 127(3) . . . ? C11A C10A C9A 104.9(4) . . . ? H11A C11A N7A 123(3) . . . ? H11A C11A C10A 130(3) . . . ? N7A C11A C10A 107.3(3) . . . ? H121B C12B H122B 115(4) . . . ? H121B C12B N7B 108(2) . . . ? H121B C12B C4 109(2) . . . ? H122B C12B N7B 106(3) . . . ? H122B C12B C4 105(3) . . . ? N7B C12B C4 113.6(3) . . . ? C11B N7B N8B 111.1(3) . . . ? C11B N7B C12B 129.0(3) . . . ? N8B N7B C12B 119.7(3) . . . ? C9B N8B N7B 104.2(4) . . . ? H9B C9B N8B 113(4) . . . ? H9B C9B C10B 134(4) . . . ? N8B C9B C10B 112.5(4) . . . ? H10B C10B C9B 129(3) . . . ? H10B C10B C11B 127(3) . . . ? C9B C10B C11B 104.0(4) . . . ? H11B C11B N7B 125(3) . . . ? H11B C11B C10B 126(3) . . . ? N7B C11B C10B 108.2(3) . . . ? C11C N7C N8C 110.9(3) . . . ? C11C N7C C5 127.7(3) . . . ? N8C N7C C5 121.3(2) . . . ? C9C N8C N7C 104.3(3) . . . ? H9C C9C N8C 115(3) . . . ? H9C C9C C10C 133(3) . . . ? N8C C9C C10C 111.8(3) . . . ? H10C C10C C11C 127(3) . . . ? H10C C10C C9C 128(3) . . . ? C11C C10C C9C 104.8(4) . . . ? H11C C11C N7C 120(3) . . . ? H11C C11C C10C 132(3) . . . ? N7C C11C C10C 108.2(4) . . . ? H131 N13 H132 121(4) . . . ? H131 N13 C6 119(3) . . . ? H132 N13 C6 118(3) . . . ? C22 N21 C26 116.6(2) . . . ? N23 C22 N21 127.8(3) . . . ? N23 C22 C32A 116.5(3) . . . ? N21 C22 C32A 115.7(3) . . . ? C22 N23 C24 115.6(3) . . . ? N23 C24 C25 121.6(3) . . . ? N23 C24 C32B 116.0(3) . . . ? C25 C24 C32B 122.4(3) . . . ? C24 C25 C26 118.6(3) . . . ? C24 C25 N27C 121.2(2) . . . ? C26 C25 N27C 120.1(2) . . . ? N33 C26 N21 118.4(3) . . . ? N33 C26 C25 121.9(3) . . . ? N21 C26 C25 119.7(3) . . . ? H322A C32A H321A 112(3) . . . ? H322A C32A N27A 104(3) . . . ? H322A C32A C22 109(3) . . . ? H321A C32A N27A 110(2) . . . ? H321A C32A C22 110(2) . . . ? N27A C32A C22 111.7(3) . . . ? C31A N27A N28A 111.6(3) . . . ? C31A N27A C32A 127.5(3) . . . ? N28A N27A C32A 120.6(3) . . . ? C29A N28A N27A 104.4(3) . . . ? H29A C29A N28A 121(4) . . . ? H29A C29A C30A 127(4) . . . ? N28A C29A C30A 111.5(4) . . . ? H30A C30A C31A 126(3) . . . ? H30A C30A C29A 129(3) . . . ? C31A C30A C29A 104.8(3) . . . ? H31A C31A N27A 113(3) . . . ? H31A C31A C30A 139(3) . . . ? N27A C31A C30A 107.8(3) . . . ? H321B C32B H322B 101(4) . . . ? H321B C32B N27B 114(3) . . . ? H321B C32B C24 114(3) . . . ? H322B C32B N27B 109(3) . . . ? H322B C32B C24 106(3) . . . ? N27B C32B C24 111.8(3) . . . ? N28B N27B C31B 111.7(3) . . . ? N28B N27B C32B 120.6(3) . . . ? C31B N27B C32B 127.6(3) . . . ? C29B N28B N27B 104.2(4) . . . ? H29B C29B N28B 123(3) . . . ? H29B C29B C30B 124(3) . . . ? N28B C29B C30B 112.4(4) . . . ? H30B C30B C31B 123(4) . . . ? H30B C30B C29B 132(4) . . . ? C31B C30B C29B 104.2(4) . . . ? H31B C31B N27B 116(4) . . . ? H31B C31B C30B 137(4) . . . ? N27B C31B C30B 107.3(4) . . . ? C31C N27C N28C 111.1(3) . . . ? C31C N27C C25 129.1(3) . . . ? N28C N27C C25 119.6(2) . . . ? C29C N28C N27C 104.0(3) . . . ? H29C C29C N28C 120(3) . . . ? H29C C29C C30C 128(3) . . . ? N28C C29C C30C 112.5(3) . . . ? H30C C30C C29C 127(3) . . . ? H30C C30C C31C 127(3) . . . ? C29C C30C C31C 105.2(4) . . . ? H31C C31C N27C 121(3) . . . ? H31C C31C C30C 131(3) . . . ? N27C C31C C30C 107.2(3) . . . ? H331 N33 H332 115(4) . . . ? H331 N33 C26 122(3) . . . ? H332 N33 C26 118(2) . . . ? 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 C6 N1 C2 N3 .6(4) . . . . ? C6 N1 C2 C12A 177.1(3) . . . . ? C2 N1 C6 C5 -.7(4) . . . . ? C2 N1 C6 N13 -179.2(3) . . . . ? N1 C2 N3 C4 .3(4) . . . . ? C12A C2 N3 C4 -176.4(3) . . . . ? N1 C2 C12A N7A 26.4(4) . . . . ? N1 C2 C12A H121A -97(2) . . . . ? N1 C2 C12A H122A 151(3) . . . . ? N3 C2 C12A N7A -156.7(3) . . . . ? N3 C2 C12A H121A 80(2) . . . . ? N3 C2 C12A H122A -32(3) . . . . ? C2 N3 C4 C5 -1.0(4) . . . . ? C2 N3 C4 C12B 176.3(3) . . . . ? N3 C4 C5 C6 .8(4) . . . . ? N3 C4 C5 N7C 179.1(3) . . . . ? C12B C4 C5 C6 -176.3(3) . . . . ? C12B C4 C5 N7C 1.9(4) . . . . ? N3 C4 C12B N7B 57.0(4) . . . . ? N3 C4 C12B H121B 177(3) . . . . ? N3 C4 C12B H122B -59(3) . . . . ? C5 C4 C12B N7B -125.7(3) . . . . ? C5 C4 C12B H121B -6(3) . . . . ? C5 C4 C12B H122B 118(3) . . . . ? C4 C5 C6 N1 .1(4) . . . . ? C4 C5 C6 N13 178.5(3) . . . . ? N7C C5 C6 N1 -178.2(3) . . . . ? N7C C5 C6 N13 .2(4) . . . . ? C4 C5 N7C N8C 77.1(4) . . . . ? C4 C5 N7C C11C -99.9(4) . . . . ? C6 C5 N7C N8C -104.7(3) . . . . ? C6 C5 N7C C11C 78.3(4) . . . . ? N1 C6 N13 H131 -172(3) . . . . ? N1 C6 N13 H132 -9(3) . . . . ? C5 C6 N13 H131 10(3) . . . . ? C5 C6 N13 H132 173(3) . . . . ? C2 C12A N7A N8A -94.6(4) . . . . ? C2 C12A N7A C11A 82.1(4) . . . . ? H121A C12A N7A N8A 26(3) . . . . ? H121A C12A N7A C11A -158(3) . . . . ? H122A C12A N7A N8A 143(3) . . . . ? H122A C12A N7A C11A -40(3) . . . . ? C12A N7A N8A C9A 177.7(3) . . . . ? C11A N7A N8A C9A .5(4) . . . . ? C12A N7A C11A C10A -177.6(3) . . . . ? C12A N7A C11A H11A 4(3) . . . . ? N8A N7A C11A C10A -.6(4) . . . . ? N8A N7A C11A H11A -179(3) . . . . ? N7A N8A C9A C10A -.1(4) . . . . ? N7A N8A C9A H9A -173(3) . . . . ? N8A C9A C10A C11A -.3(4) . . . . ? N8A C9A C10A H10A -178(4) . . . . ? H9A C9A C10A C11A 172(3) . . . . ? H9A C9A C10A H10A -5(5) . . . . ? C9A C10A C11A N7A .5(4) . . . . ? C9A C10A C11A H11A 179(4) . . . . ? H10A C10A C11A N7A 178(4) . . . . ? H10A C10A C11A H11A -4(5) . . . . ? C4 C12B N7B N8B 80.6(4) . . . . ? C4 C12B N7B C11B -105.9(4) . . . . ? H121B C12B N7B N8B -40(3) . . . . ? H121B C12B N7B C11B 133(3) . . . . ? H122B C12B N7B N8B -164(3) . . . . ? H122B C12B N7B C11B 9(3) . . . . ? C12B N7B N8B C9B 175.2(4) . . . . ? C11B N7B N8B C9B .7(5) . . . . ? C12B N7B C11B C10B -175.0(3) . . . . ? C12B N7B C11B H11B 16(4) . . . . ? N8B N7B C11B C10B -1.1(5) . . . . ? N8B N7B C11B H11B -170(4) . . . . ? N7B N8B C9B C10B -.0(6) . . . . ? N7B N8B C9B H9B 173(4) . . . . ? N8B C9B C10B C11B -.6(6) . . . . ? N8B C9B C10B H10B 178(4) . . . . ? H9B C9B C10B C11B -171(5) . . . . ? H9B C9B C10B H10B 8(6) . . . . ? C9B C10B C11B N7B 1.0(5) . . . . ? C9B C10B C11B H11B 170(4) . . . . ? H10B C10B C11B N7B -178(3) . . . . ? H10B C10B C11B H11B -9(5) . . . . ? C5 N7C N8C C9C -176.9(3) . . . . ? C11C N7C N8C C9C .5(4) . . . . ? C5 N7C C11C C10C 176.2(3) . . . . ? C5 N7C C11C H11C 1(4) . . . . ? N8C N7C C11C C10C -1.0(4) . . . . ? N8C N7C C11C H11C -176(4) . . . . ? N7C N8C C9C C10C .2(4) . . . . ? N7C N8C C9C H9C 177(3) . . . . ? N8C C9C C10C C11C -.8(5) . . . . ? N8C C9C C10C H10C -179(4) . . . . ? H9C C9C C10C C11C -177(4) . . . . ? H9C C9C C10C H10C 6(6) . . . . ? C9C C10C C11C N7C 1.1(5) . . . . ? C9C C10C C11C H11C 175(4) . . . . ? H10C C10C C11C N7C 179(4) . . . . ? H10C C10C C11C H11C -7(6) . . . . ? C26 N21 C22 N23 3.8(5) . . . . ? C26 N21 C22 C32A -177.0(3) . . . . ? C22 N21 C26 C25 -1.8(4) . . . . ? C22 N21 C26 N33 179.3(3) . . . . ? N21 C22 N23 C24 -2.2(5) . . . . ? C32A C22 N23 C24 178.6(3) . . . . ? N21 C22 C32A N27A -81.6(4) . . . . ? N21 C22 C32A H321A 41(2) . . . . ? N21 C22 C32A H322A 164(3) . . . . ? N23 C22 C32A N27A 97.7(3) . . . . ? N23 C22 C32A H321A -140(2) . . . . ? N23 C22 C32A H322A -17(3) . . . . ? C22 N23 C24 C25 -1.2(4) . . . . ? C22 N23 C24 C32B 177.3(3) . . . . ? N23 C24 C25 C26 2.8(4) . . . . ? N23 C24 C25 N27C -174.2(3) . . . . ? C32B C24 C25 C26 -175.6(3) . . . . ? C32B C24 C25 N27C 7.3(5) . . . . ? N23 C24 C32B N27B 55.4(4) . . . . ? N23 C24 C32B H321B -173(3) . . . . ? N23 C24 C32B H322B -63(3) . . . . ? C25 C24 C32B N27B -126.1(3) . . . . ? C25 C24 C32B H321B 5(3) . . . . ? C25 C24 C32B H322B 115(3) . . . . ? C24 C25 C26 N21 -1.2(4) . . . . ? C24 C25 C26 N33 177.6(3) . . . . ? N27C C25 C26 N21 175.9(3) . . . . ? N27C C25 C26 N33 -5.3(4) . . . . ? C24 C25 N27C N28C 78.4(4) . . . . ? C24 C25 N27C C31C -96.0(4) . . . . ? C26 C25 N27C N28C -98.6(3) . . . . ? C26 C25 N27C C31C 87.0(4) . . . . ? N21 C26 N33 H331 -167(3) . . . . ? N21 C26 N33 H332 -14(3) . . . . ? C25 C26 N33 H331 14(3) . . . . ? C25 C26 N33 H332 167(3) . . . . ? C22 C32A N27A N28A -103.1(4) . . . . ? C22 C32A N27A C31A 69.9(4) . . . . ? H321A C32A N27A N28A 135(2) . . . . ? H321A C32A N27A C31A -52(2) . . . . ? H322A C32A N27A N28A 14(3) . . . . ? H322A C32A N27A C31A -173(3) . . . . ? C32A N27A N28A C29A 174.5(3) . . . . ? C31A N27A N28A C29A .5(4) . . . . ? C32A N27A C31A C30A -173.9(3) . . . . ? C32A N27A C31A H31A 6(3) . . . . ? N28A N27A C31A C30A -.3(4) . . . . ? N28A N27A C31A H31A 180(3) . . . . ? N27A N28A C29A C30A -.5(5) . . . . ? N27A N28A C29A H29A -176(4) . . . . ? N28A C29A C30A C31A .3(5) . . . . ? N28A C29A C30A H30A -179(4) . . . . ? H29A C29A C30A C31A 176(5) . . . . ? H29A C29A C30A H30A -3(6) . . . . ? C29A C30A C31A N27A .0(5) . . . . ? C29A C30A C31A H31A 180(4) . . . . ? H30A C30A C31A N27A 179(3) . . . . ? H30A C30A C31A H31A -1(5) . . . . ? C24 C32B N27B N28B 92.8(4) . . . . ? C24 C32B N27B C31B -83.0(5) . . . . ? H321B C32B N27B N28B -38(3) . . . . ? H321B C32B N27B C31B 146(3) . . . . ? H322B C32B N27B N28B -150(3) . . . . ? H322B C32B N27B C31B 34(3) . . . . ? C32B N27B N28B C29B -176.0(4) . . . . ? C31B N27B N28B C29B .4(5) . . . . ? C32B N27B C31B C30B 175.2(4) . . . . ? C32B N27B C31B H31B -6(4) . . . . ? N28B N27B C31B C30B -1.0(5) . . . . ? N28B N27B C31B H31B 178(4) . . . . ? N27B N28B C29B C30B .3(6) . . . . ? N27B N28B C29B H29B 172(4) . . . . ? N28B C29B C30B C31B -.9(6) . . . . ? N28B C29B C30B H30B 173(5) . . . . ? H29B C29B C30B C31B -172(4) . . . . ? H29B C29B C30B H30B 2(6) . . . . ? C29B C30B C31B N27B 1.1(5) . . . . ? C29B C30B C31B H31B -177(5) . . . . ? H30B C30B C31B N27B -173(4) . . . . ? H30B C30B C31B H31B 8(7) . . . . ? C25 N27C N28C C29C -175.5(3) . . . . ? C31C N27C N28C C29C -.1(4) . . . . ? C25 N27C C31C C30C 175.3(3) . . . . ? C25 N27C C31C H31C -2(3) . . . . ? N28C N27C C31C C30C .4(4) . . . . ? N28C N27C C31C H31C -177(3) . . . . ? N27C N28C C29C C30C -.4(4) . . . . ? N27C N28C C29C H29C -179(3) . . . . ? N28C C29C C30C C31C .6(5) . . . . ? N28C C29C C30C H30C 174(4) . . . . ? H29C C29C C30C C31C 179(3) . . . . ? H29C C29C C30C H30C -8(6) . . . . ? C29C C30C C31C N27C -.6(4) . . . . ? C29C C30C C31C H31C 176(4) . . . . ? H30C C30C C31C N27C -174(4) . . . . ? H30C C30C C31C H31C 2(6) . . . . ? _reflns_limit_h_min -11 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_number_total 5233 #ActaC _reflns_number_observed 3391 #ActaC _reflns_observed_criterion refl_observed_if_I>1.0_sigma(I) _reflns_d_resolution_high .838 _reflns_d_resolution_low 12.767 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 1.3983 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 ? ? ? ? ? ? ? ? #-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end