# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _audit_creation_date 2001-07-05 _audit_creation_method 'by teXsan for Windows v1.0' _audit_update_record ; ? ; _journal_coden_Cambridge 440 loop_ _publ_author_name 'Ashwini Nangia' 'Muriel Bagieu-Beucher' 'Sumod George' 'Rene Masse' 'Jean-Francois, Nicoudc' _publ_contact_author_name 'Dr Ashwini Nangia' _publ_contact_author_address ; University of Hyderabad School of Chemistry Hyderabad AP 500 046 INDIA ; _publ_contact_author_email ANSC@UOHYD.ERNET.IN _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Crystal engineering of two-dimensional polar layer structures: Hydrogen bond networks in some N-meta-phenylpyrimidinones ; _publ_section_exptl_refinement ; H atoms are located by calculation and have not been refined ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1997-1998). teXsan for Windows version 1.03. Single Crystal Structure Analysis Software. Version 1.04. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1993). J. Appl. Cryst., 26, 343. ; #============================================================================== data_1 _database_code_CSD 200184 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 18.468(3) _cell_length_b 7.214(2) _cell_length_c 15.603(3) _cell_angle_alpha 90 _cell_angle_beta 91.87(2) _cell_angle_gamma 90 _cell_volume 2077.7(7) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 14 #------------------------------------------------------------------------------ _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description square _exptl_crystal_colour yellow _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.48 _exptl_crystal_density_diffrn 1.280 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 200.24 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H12 N2 O ' _chemical_formula_moiety 'C12 H12 N2 O ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 848.00 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Nonius CAD4' _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count '7200 s' _diffrn_standards_decay_% 6% loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 -3 5 -1 3 -5 _diffrn_reflns_number 6672 _reflns_number_total 6454 _reflns_number_gt 1057 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.05050 _diffrn_reflns_av_sigmaI/netI 0.125 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.03 _diffrn_reflns_theta_max 29.96 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02179 _diffrn_orient_matrix_UB_12 -0.07015 _diffrn_orient_matrix_UB_13 0.04974 _diffrn_orient_matrix_UB_21 0.04299 _diffrn_orient_matrix_UB_22 -0.03091 _diffrn_orient_matrix_UB_23 -0.03463 _diffrn_orient_matrix_UB_31 0.02474 _diffrn_orient_matrix_UB_32 0.11550 _diffrn_orient_matrix_UB_33 0.02094 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 96 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 8 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) 0.44547(8) 0.7258(2) 0.11189(11) 0.0833(6) 1.000 . Uani d ? N(1) 0.39948(8) 0.4437(2) 0.07621(10) 0.0585(6) 1.000 . Uani d ? N(2) 0.52145(7) 0.4810(2) 0.12804(9) 0.0479(5) 1.000 . Uani d ? C(1) 0.45390(10) 0.5582(3) 0.10514(13) 0.0557(6) 1.000 . Uani d ? C(2) 0.41132(9) 0.2638(3) 0.07268(12) 0.0529(6) 1.000 . Uani d ? C(3) 0.47842(10) 0.1833(3) 0.09488(12) 0.0520(6) 1.000 . Uani d ? C(4) 0.53375(9) 0.2949(2) 0.12169(11) 0.0437(5) 1.000 . Uani d ? C(5) 0.34971(11) 0.1434(3) 0.0429(2) 0.0768(8) 1.000 . Uani d ? C(6) 0.57645(11) 0.6075(3) 0.1627(1) 0.0692(7) 1.000 . Uani d ? C(7) 0.60609(9) 0.2165(3) 0.14418(11) 0.0461(5) 1.000 . Uani d ? C(8) 0.66758(9) 0.2630(3) 0.09957(12) 0.0577(6) 1.000 . Uani d ? C(9) 0.73217(10) 0.1747(3) 0.1189(1) 0.0654(7) 1.000 . Uani d ? C(10) 0.73726(10) 0.0429(3) 0.1814(2) 0.0705(7) 1.000 . Uani d ? C(11) 0.67692(11) -0.0030(3) 0.22667(13) 0.0700(7) 1.000 . Uani d ? C(12) 0.61173(10) 0.0820(3) 0.20783(13) 0.0567(6) 1.000 . Uani d ? H(1) 0.4861 0.0337 0.0867 0.082 1.000 . Uiso c ? H(2) 0.3666 0.0393 0.0107 0.093 1.000 . Uiso c ? H(3) 0.3240 0.0953 0.0907 0.093 1.000 . Uiso c ? H(4) 0.3160 0.2110 0.0071 0.093 1.000 . Uiso c ? H(5) 0.6246 0.5737 0.1449 0.084 1.000 . Uiso c ? H(6) 0.5782 0.6071 0.2246 0.084 1.000 . Uiso c ? H(7) 0.5679 0.7324 0.1443 0.084 1.000 . Uiso c ? H(8) 0.6644 0.3565 0.0560 0.069 1.000 . Uiso c ? H(9) 0.7731 0.2069 0.0865 0.080 1.000 . Uiso c ? H(10) 0.7820 -0.0185 0.1926 0.084 1.000 . Uiso c ? H(11) 0.6796 -0.0965 0.2689 0.085 1.000 . Uiso c ? H(12) 0.5695 0.0520 0.2390 0.070 1.000 . Uiso c ? 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 O(1) 0.0885(11) 0.0444(10) 0.1167(13) 0.0179(8) 0.0019(9) 0.0059(9) N(1) 0.0509(10) 0.0550(12) 0.0694(12) 0.0116(9) -0.0012(8) 0.0072(9) N(2) 0.0488(9) 0.0391(9) 0.0557(10) 0.0013(8) 0.0016(7) -0.0028(8) C(1) 0.0576(12) 0.0462(13) 0.0634(13) 0.0117(10) 0.0056(9) 0.0093(10) C(2) 0.0468(10) 0.0546(13) 0.0572(12) 0.0038(10) -0.0006(8) 0.0033(10) C(3) 0.0470(11) 0.0453(11) 0.0634(13) 0.0048(9) -0.0053(9) -0.0043(9) C(4) 0.0440(9) 0.0387(10) 0.0484(11) 0.0047(9) 0.0026(8) 0.0003(9) C(5) 0.0553(13) 0.076(2) 0.098(2) -0.0057(12) -0.0159(11) -0.000(1) C(6) 0.074(2) 0.0506(13) 0.083(2) -0.0075(11) 0.0044(11) -0.0111(12) C(7) 0.0427(10) 0.0475(11) 0.0481(11) 0.0029(9) -0.0009(8) -0.0094(9) C(8) 0.0490(11) 0.0611(13) 0.0629(12) 0.0024(10) 0.0029(9) -0.0057(11) C(9) 0.0448(11) 0.080(2) 0.071(1) 0.0004(11) -0.0005(10) -0.0182(13) C(10) 0.0492(12) 0.076(2) 0.085(2) 0.0181(12) -0.0231(11) -0.024(1) C(11) 0.0655(13) 0.068(2) 0.075(2) 0.0161(12) -0.0175(11) 0.0009(12) C(12) 0.0520(11) 0.0572(13) 0.0608(13) 0.0080(10) 0.0004(9) 0.0024(10) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1057 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0486 _refine_ls_R_factor_gt 0.0490 _refine_ls_wR_factor_all 0.0610 _refine_ls_wR_factor_ref 0.0610 _refine_ls_goodness_of_fit_all 2.809 _refine_ls_goodness_of_fit_ref 2.810 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_min -0.20 _refine_diff_density_max 0.41 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 N1 2.268(4) . . ? O1 N2 2.264(4) . . ? O1 C1 1.225(4) . . ? O1 C6 2.661(4) . . ? O1 H1 2.38 . . no O1 H6 2.74 . . no O1 H7 2.30 . . no N1 N2 2.384(4) . . ? N1 C1 1.366(4) . . ? N1 C2 1.317(4) . . ? N1 C3 2.390(4) . . ? N1 C4 2.773(4) . . ? N1 C5 2.404(5) . . ? N1 H3 2.89 . . no N1 H4 2.50 . . no N1 H8 2.75 . . no N1 H10 2.89 . . no N2 C1 1.401(4) . . ? N2 C2 2.688(4) . . ? N2 C3 2.342(4) . . ? N2 C4 1.366(4) . . ? N2 C6 1.456(4) . . ? N2 C7 2.474(4) . . ? N2 H5 2.03 . . no N2 H6 2.02 . . no N2 H7 2.02 . . no C1 C2 2.315(5) . . ? C1 C3 2.748(5) . . ? C1 C4 2.413(4) . . ? C1 C6 2.433(5) . . ? C1 H6 2.93 . . no C1 H6 2.76 . . no C1 H7 2.51 . . no C2 C3 1.402(4) . . ? C2 C4 2.374(4) . . ? C2 C5 1.494(5) . . ? C2 H1 2.17 . . no C2 H2 2.05 . . no C2 H3 2.05 . . no C2 H4 2.04 . . no C3 C4 1.356(4) . . ? C3 C5 2.503(4) . . ? C3 C7 2.468(4) . . ? C3 H1 1.10 . . no C3 H2 2.62 . . no C3 H3 2.92 . . no C3 H12 2.92 . . no C3 H12 2.92 . . no C4 C6 2.467(5) . . ? C4 C7 1.482(4) . . ? C4 C8 2.517(4) . . ? C4 C12 2.473(5) . . ? C4 H1 2.14 . . no C4 H5 2.64 . . no C4 H6 2.87 . . no C4 H8 2.69 . . no C4 H12 2.60 . . no C5 H1 2.71 . . no C5 H2 0.96 . . no C5 H3 0.96 . . no C5 H4 0.96 . . no C6 C7 2.890(5) . . ? C6 H5 0.97 . . no C6 H6 0.97 . . no C6 H7 0.96 . . no C6 H8 2.98 . . no C7 C8 1.392(4) . . ? C7 C9 2.393(4) . . ? C7 C10 2.771(4) . . ? C7 C11 2.401(5) . . ? C7 C12 1.390(4) . . ? C7 H1 2.71 . . no C7 H5 2.60 . . no C7 H8 2.04 . . no C7 H12 2.03 . . no C8 C9 1.377(5) . . ? C8 C10 2.387(5) . . ? C8 C11 2.761(5) . . ? C8 C12 2.395(5) . . ? C8 H2 2.84 . . no C8 H5 2.49 . . no C8 H8 0.96 . . no C8 H9 2.01 . . no C9 C10 1.362(5) . . ? C9 C11 2.371(5) . . ? C9 C12 2.742(5) . . ? C9 H8 2.04 . . no C9 H9 0.95 . . no C9 H10 2.01 . . no C9 H11 2.87 . . no C10 C11 1.379(5) . . ? C10 C12 2.385(5) . . ? C10 H9 2.02 . . no C10 H10 0.95 . . no C10 H11 2.03 . . no C11 C12 1.374(4) . . ? C11 H3 2.94 . . no C11 H10 2.03 . . no C11 H11 0.94 . . no C11 H12 2.04 . . no C12 H1 2.96 . . no C12 H7 2.82 . . no C12 H11 2.01 . . no C12 H12 0.96 . . no H1 H1 2.81 . . no H1 H2 2.47 . . no H1 H7 2.78 . . no H1 H12 2.79 . . no H1 H12 2.94 . . no H2 H3 1.55 . . no H2 H4 1.55 . . no H3 H4 1.55 . . no H3 H9 2.96 . . no H3 H11 2.59 . . no H4 H4 2.51 . . no H5 H6 1.55 . . no H5 H7 1.55 . . no H5 H8 2.23 . . no H6 H7 1.55 . . no H6 H10 2.99 . . no H6 H11 2.91 . . no H7 H12 2.74 . . no H8 H9 2.31 . . no H8 H9 2.58 . . no H9 H9 2.87 . . no H9 H10 2.32 . . no H9 H11 2.78 . . no H10 H11 2.34 . . no H11 H12 2.33 . . no H12 H12 2.60 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 O1 N2 63.46(11) . . . ? N1 O1 C1 30.7(2) . . . ? N1 O1 C6 96.58(13) . . . ? N1 O1 H1 156.1 . . . no N1 O1 H6 83.0 . . . no N1 O1 H7 115.5 . . . no N2 O1 C1 32.8(2) . . . ? N2 O1 C6 33.16(10) . . . ? N2 O1 H1 123.3 . . . no N2 O1 H6 76.7 . . . no N2 O1 H7 52.5 . . . no C1 O1 C6 65.9(2) . . . ? C1 O1 H1 150.0 . . . no C1 O1 H6 78.2 . . . no C1 O1 H7 85.0 . . . no C6 O1 H1 93.5 . . . no C6 O1 H6 78.1 . . . no C6 O1 H7 20.6 . . . no H1 O1 H6 120.4 1_565 1_565 1_565 no H1 O1 H7 72.8 1_565 1_565 1_565 no H6 O1 H7 89.3 2_655 2_655 2_655 no O1 N1 N2 58.20(11) . . . ? O1 N1 C1 27.2(2) . . . ? O1 N1 C2 146.4(2) . . . ? O1 N1 C3 117.0(1) . . . ? O1 N1 C4 87.71(12) . . . ? O1 N1 C5 178.2(2) . . . ? O1 N1 H3 160.1 . . . no O1 N1 H4 158.3 . . . no O1 N1 H8 82.1 . . . no O1 N1 H10 92.5 . . . no N2 N1 C1 31.0(2) . . . ? N2 N1 C2 88.2(2) . . . ? N2 N1 C3 58.77(11) . . . ? N2 N1 C4 29.51(8) . . . ? N2 N1 C5 121.7(1) . . . ? N2 N1 H3 121.7 . . . no N2 N1 H4 141.7 . . . no N2 N1 H8 124.9 . . . no N2 N1 H10 119.8 . . . no C1 N1 C2 119.2(3) . . . ? C1 N1 C3 89.7(2) . . . ? C1 N1 C4 60.5(2) . . . ? C1 N1 C5 152.7(2) . . . ? C1 N1 H3 148.5 . . . no C1 N1 H4 170.1 . . . no C1 N1 H8 102.9 . . . no C1 N1 H10 107.1 . . . no C2 N1 C3 29.5(2) . . . ? C2 N1 C4 58.7(2) . . . ? C2 N1 C5 33.5(2) . . . ? C2 N1 H3 39.4 . . . no C2 N1 H4 54.6 . . . no C2 N1 H8 123.5 . . . no C2 N1 H10 104.4 . . . no C3 N1 C4 29.27(10) . . . ? C3 N1 C5 62.95(13) . . . ? C3 N1 H3 66.5 . . . no C3 N1 H4 83.7 . . . no C3 N1 H8 138.4 . . . no C3 N1 H10 117.7 . . . no C4 N1 C5 92.23(13) . . . ? C4 N1 H3 94.2 . . . no C4 N1 H4 112.6 . . . no C4 N1 H8 138.8 . . . no C4 N1 H10 124.0 . . . no C5 N1 H3 18.2 . . . no C5 N1 H4 22.4 . . . no C5 N1 H8 99.1 . . . no C5 N1 H10 86.1 . . . no H3 N1 H4 32.5 . . . no H3 N1 H8 108.6 . . . no H3 N1 H10 70.0 . . . no H4 N1 H8 77.6 . . . no H4 N1 H10 82.5 . . . no H8 N1 H10 96.3 3_665 3_665 3_665 no O1 N2 N1 58.34(11) . . . ? O1 N2 C1 28.2(2) . . . ? O1 N2 C2 87.67(12) . . . ? O1 N2 C3 119.1(2) . . . ? O1 N2 C4 149.6(2) . . . ? O1 N2 C6 88.6(2) . . . ? O1 N2 C7 179.0(2) . . . ? O1 N2 H5 109.5 . . . no O1 N2 H6 92.1 . . . no O1 N2 H7 64.7 . . . no N1 N2 C1 30.1(2) . . . ? N1 N2 C2 29.34(9) . . . ? N1 N2 C3 60.75(12) . . . ? N1 N2 C4 91.2(2) . . . ? N1 N2 C6 146.8(2) . . . ? N1 N2 C7 122.3(1) . . . ? N1 N2 H5 162.7 . . . no N1 N2 H6 139.9 . . . no N1 N2 H7 122.5 . . . no C1 N2 C2 59.4(2) . . . ? C1 N2 C3 90.9(2) . . . ? C1 N2 C4 121.4(3) . . . ? C1 N2 C6 116.8(3) . . . ? C1 N2 C7 152.4(2) . . . ? C1 N2 H5 136.6 . . . no C1 N2 H6 116.5 . . . no C1 N2 H7 92.7 . . . no C2 N2 C3 31.42(11) . . . ? C2 N2 C4 61.9(2) . . . ? C2 N2 C6 174.9(2) . . . ? C2 N2 C7 92.97(13) . . . ? C2 N2 H5 158.7 . . . no C2 N2 H6 150.4 . . . no C2 N2 H7 151.4 . . . no C3 N2 C4 30.5(2) . . . ? C3 N2 C6 152.1(2) . . . ? C3 N2 C7 61.56(12) . . . ? C3 N2 H5 129.9 . . . no C3 N2 H6 137.8 . . . no C3 N2 H7 172.5 . . . no C4 N2 C6 121.8(3) . . . ? C4 N2 C7 31.1(2) . . . ? C4 N2 H5 100.1 . . . no C4 N2 H6 114.4 . . . no C4 N2 H7 145.2 . . . no C6 N2 C7 90.9(2) . . . ? C6 N2 H5 26.4 . . . no C6 N2 H6 26.3 . . . no C6 N2 H7 26.1 . . . no C7 N2 H5 69.7 . . . no C7 N2 H6 87.7 . . . no C7 N2 H7 114.6 . . . no H5 N2 H6 45.0 . . . no H5 N2 H7 45.1 . . . no H6 N2 H7 45.2 . . . no O1 C1 N1 122.1(3) . . . ? O1 C1 N2 119.0(3) . . . ? O1 C1 C2 151.9(3) . . . ? O1 C1 C3 177.4(3) . . . ? O1 C1 C4 147.9(3) . . . ? O1 C1 C6 86.7(2) . . . ? O1 C1 H6 85.7 . . . no O1 C1 H6 76.1 . . . no O1 C1 H7 65.9 . . . no N1 C1 N2 118.9(3) . . . ? N1 C1 C2 29.8(2) . . . ? N1 C1 C3 60.4(2) . . . ? N1 C1 C4 90.0(2) . . . ? N1 C1 C6 151.1(3) . . . ? N1 C1 H6 146.7 . . . no N1 C1 H6 102.5 . . . no N1 C1 H7 170.1 . . . no N2 C1 C2 89.1(2) . . . ? N2 C1 C3 58.5(2) . . . ? N2 C1 C4 28.9(1) . . . ? N2 C1 C6 32.3(2) . . . ? N2 C1 H6 38.1 . . . no N2 C1 H6 91.3 . . . no N2 C1 H7 53.4 . . . no C2 C1 C3 30.66(10) . . . ? C2 C1 C4 60.2(1) . . . ? C2 C1 C6 121.3(2) . . . ? C2 C1 H6 120.2 . . . no C2 C1 H6 104.2 . . . no C2 C1 H7 142.1 . . . no C3 C1 C4 29.57(10) . . . ? C3 C1 C6 90.7(1) . . . ? C3 C1 H6 91.6 . . . no C3 C1 H6 102.9 . . . no C3 C1 H7 111.6 . . . no C4 C1 C6 61.2(1) . . . ? C4 C1 H6 64.1 . . . no C4 C1 H6 98.5 . . . no C4 C1 H7 82.2 . . . no C6 C1 H6 17.8 . . . no C6 C1 H6 81.5 . . . no C6 C1 H7 22.3 . . . no H6 C1 H6 64.0 . . . no H6 C1 H7 32.0 . . . no H6 C1 H7 84.6 2_655 2_655 2_655 no N1 C2 N2 62.4(2) . . . ? N1 C2 C1 31.0(2) . . . ? N1 C2 C3 123.0(3) . . . ? N1 C2 C4 92.9(2) . . . ? N1 C2 C5 117.4(3) . . . ? N1 C2 H1 149.0 . . . no N1 C2 H2 137.3 . . . no N1 C2 H3 116.5 . . . no N1 C2 H4 93.6 . . . no N2 C2 C1 31.42(10) . . . ? N2 C2 C3 60.6(2) . . . ? N2 C2 C4 30.52(9) . . . ? N2 C2 C5 179.3(2) . . . ? N2 C2 H1 86.6 . . . no N2 C2 H2 154.5 . . . no N2 C2 H3 153.3 . . . no N2 C2 H4 154.2 . . . no C1 C2 C3 92.0(2) . . . ? C1 C2 C4 61.94(13) . . . ? C1 C2 C5 148.4(3) . . . ? C1 C2 H1 118.0 . . . no C1 C2 H2 163.4 . . . no C1 C2 H3 141.1 . . . no C1 C2 H4 124.2 . . . no C3 C2 C4 30.1(2) . . . ? C3 C2 C5 119.6(3) . . . ? C3 C2 H1 26.1 . . . no C3 C2 H2 97.4 . . . no C3 C2 H3 114.5 . . . no C3 C2 H4 141.9 . . . no C4 C2 C5 149.7(3) . . . ? C4 C2 H1 56.1 . . . no C4 C2 H2 126.3 . . . no C4 C2 H3 139.4 . . . no C4 C2 H4 167.2 . . . no C5 C2 H1 93.6 . . . no C5 C2 H2 26.0 . . . no C5 C2 H3 26.0 . . . no C5 C2 H4 25.9 . . . no H1 C2 H2 71.8 . . . no H1 C2 H3 91.9 . . . no H1 C2 H4 116.3 . . . no H2 C2 H3 44.6 . . . no H2 C2 H4 44.6 . . . no H3 C2 H4 44.6 . . . no N1 C3 N2 60.48(12) . . . ? N1 C3 C1 29.81(10) . . . ? N1 C3 C2 27.5(2) . . . ? N1 C3 C4 91.2(2) . . . ? N1 C3 C5 58.79(13) . . . ? N1 C3 C7 122.3(2) . . . ? N1 C3 H1 147.1 . . . no N1 C3 H2 77.5 . . . no N1 C3 H3 64.9 . . . no N1 C3 H12 133.0 . . . no N1 C3 H12 99.3 . . . no N2 C3 C1 30.67(10) . . . ? N2 C3 C2 88.0(2) . . . ? N2 C3 C4 30.8(2) . . . ? N2 C3 C5 119.3(2) . . . ? N2 C3 C7 61.85(12) . . . ? N2 C3 H1 152.2 . . . no N2 C3 H2 136.8 . . . no N2 C3 H3 121.9 . . . no N2 C3 H12 86.8 . . . no N2 C3 H12 102.2 . . . no C1 C3 C2 57.3(2) . . . ? C1 C3 C4 61.4(2) . . . ? C1 C3 C5 88.6(2) . . . ? C1 C3 C7 92.5(1) . . . ? C1 C3 H1 176.2 . . . no C1 C3 H2 106.9 . . . no C1 C3 H3 93.0 . . . no C1 C3 H12 111.5 . . . no C1 C3 H12 102.2 . . . no C2 C3 C4 118.8(3) . . . ? C2 C3 C5 31.3(2) . . . ? C2 C3 C7 149.8(3) . . . ? C2 C3 H1 119.7 . . . no C2 C3 H2 50.6 . . . no C2 C3 H3 39.6 . . . no C2 C3 H12 143.8 . . . no C2 C3 H12 93.6 . . . no C4 C3 C5 150.0(2) . . . ? C4 C3 C7 31.1(2) . . . ? C4 C3 H1 121.5 . . . no C4 C3 H2 164.1 . . . no C4 C3 H3 149.4 . . . no C4 C3 H12 63.0 . . . no C4 C3 H12 99.5 . . . no C5 C3 C7 178.7(2) . . . ? C5 C3 H1 88.5 . . . no C5 C3 H2 21.4 . . . no C5 C3 H3 18.4 . . . no C5 C3 H12 136.8 . . . no C5 C3 H12 86.4 . . . no C7 C3 H1 90.4 . . . no C7 C3 H2 157.3 . . . no C7 C3 H3 161.9 . . . no C7 C3 H12 43.2 . . . no C7 C3 H12 94.0 . . . no H1 C3 H2 69.8 . . . no H1 C3 H3 85.0 . . . no H1 C3 H12 72.4 . . . no H1 C3 H12 80.1 . . . no H2 C3 H3 31.9 . . . no H2 C3 H12 132.9 . . . no H2 C3 H12 93.4 . . . no H3 C3 H12 119.0 . . . no H3 C3 H12 68.0 . . . no H12 C3 H12 52.9 . . . no N1 C4 N2 59.2(2) . . . ? N1 C4 C1 29.51(10) . . . ? N1 C4 C2 28.33(10) . . . ? N1 C4 C3 59.5(2) . . . ? N1 C4 C6 89.3(1) . . . ? N1 C4 C7 178.8(2) . . . ? N1 C4 C8 150.9(2) . . . ? N1 C4 C12 151.6(2) . . . ? N1 C4 H1 85.3 . . . no N1 C4 H5 107.4 . . . no N1 C4 H6 94.4 . . . no N1 C4 H8 130.1 . . . no N1 C4 H12 130.2 . . . no N2 C4 C1 29.7(2) . . . ? N2 C4 C2 87.6(2) . . . ? N2 C4 C3 118.7(3) . . . ? N2 C4 C6 30.1(2) . . . ? N2 C4 C7 120.6(3) . . . ? N2 C4 C8 105.4(2) . . . ? N2 C4 C12 131.8(2) . . . ? N2 C4 H1 144.6 . . . no N2 C4 H5 49.2 . . . no N2 C4 H6 39.9 . . . no N2 C4 H8 91.1 . . . no N2 C4 H12 130.5 . . . no C1 C4 C2 57.8(1) . . . ? C1 C4 C3 89.0(2) . . . ? C1 C4 C6 59.8(1) . . . ? C1 C4 C7 150.3(2) . . . ? C1 C4 C8 131.0(2) . . . ? C1 C4 C12 152.9(2) . . . ? C1 C4 H1 114.8 . . . no C1 C4 H5 78.4 . . . no C1 C4 H6 66.7 . . . no C1 C4 H8 112.5 . . . no C1 C4 H12 138.2 . . . no C2 C4 C3 31.2(2) . . . ? C2 C4 C6 117.6(2) . . . ? C2 C4 C7 151.9(2) . . . ? C2 C4 C8 151.2(2) . . . ? C2 C4 C12 130.4(2) . . . ? C2 C4 H1 57.0 . . . no C2 C4 H5 135.3 . . . no C2 C4 H6 120.4 . . . no C2 C4 H8 138.6 . . . no C2 C4 H12 112.4 . . . no C3 C4 C6 148.7(2) . . . ? C3 C4 C7 120.7(3) . . . ? C3 C4 C8 129.5(2) . . . ? C3 C4 C12 102.6(2) . . . ? C3 C4 H1 25.9 . . . no C3 C4 H5 164.8 . . . no C3 C4 H6 146.9 . . . no C3 C4 H8 131.1 . . . no C3 C4 H12 89.4 . . . no C6 C4 C7 90.5(2) . . . ? C6 C4 C8 79.2(1) . . . ? C6 C4 C12 104.6(2) . . . ? C6 C4 H1 174.4 . . . no C6 C4 H5 21.6 . . . no C6 C4 H6 19.0 . . . no C6 C4 H8 70.4 . . . no C6 C4 H12 111.2 . . . no C7 C4 C8 27.9(2) . . . ? C7 C4 C12 29.5(2) . . . ? C7 C4 H1 94.9 . . . no C7 C4 H5 72.2 . . . no C7 C4 H6 85.9 . . . no C7 C4 H8 48.7 . . . no C7 C4 H12 51.0 . . . no C8 C4 C12 57.36(12) . . . ? C8 C4 H1 106.4 . . . no C8 C4 H5 57.7 . . . no C8 C4 H6 83.3 . . . no C8 C4 H8 20.9 . . . no C8 C4 H12 78.9 . . . no C12 C4 H1 79.6 . . . no C12 C4 H5 92.4 . . . no C12 C4 H6 91.9 . . . no C12 C4 H8 78.2 . . . no C12 C4 H12 21.5 . . . no H1 C4 H5 163.8 . . . no H1 C4 H6 160.1 . . . no H1 C4 H8 114.5 . . . no H1 C4 H12 71.3 . . . no H5 C4 H6 32.4 . . . no H5 C4 H8 49.6 . . . no H5 C4 H12 105.7 . . . no H6 C4 H8 80.8 . . . no H6 C4 H12 94.2 . . . no H8 C4 H12 99.7 . . . no N1 C5 C2 29.1(2) . . . ? N1 C5 C3 58.26(12) . . . ? N1 C5 H1 82.1 . . . no N1 C5 H2 133.5 . . . no N1 C5 H3 110.6 . . . no N1 C5 H4 84.5 . . . no C2 C5 C3 29.1(2) . . . ? C2 C5 H1 53.0 . . . no C2 C5 H2 111.1 . . . no C2 C5 H3 111.0 . . . no C2 C5 H4 111.1 . . . no C3 C5 H1 23.9 . . . no C3 C5 H2 86.4 . . . no C3 C5 H3 106.2 . . . no C3 C5 H4 136.3 . . . no H1 C5 H2 65.7 . . . no H1 C5 H3 100.3 . . . no H1 C5 H4 151.5 . . . no H2 C5 H3 107.6 . . . no H2 C5 H4 108.0 . . . no H3 C5 H4 108.0 . . . no O1 C6 N2 58.3(2) . . . ? O1 C6 C1 27.35(9) . . . ? O1 C6 C4 86.4(1) . . . ? O1 C6 C7 117.2(2) . . . ? O1 C6 H5 145.8 . . . no O1 C6 H6 107.4 . . . no O1 C6 H7 58.0 . . . no O1 C6 H8 122.4 . . . no N2 C6 C1 30.9(2) . . . ? N2 C6 C4 28.1(2) . . . ? N2 C6 C7 58.9(2) . . . ? N2 C6 H5 111.7 . . . no N2 C6 H6 111.7 . . . no N2 C6 H7 111.9 . . . no N2 C6 H8 78.4 . . . no C1 C6 C4 59.00(13) . . . ? C1 C6 C7 89.8(1) . . . ? C1 C6 H5 135.0 . . . no C1 C6 H6 111.7 . . . no C1 C6 H7 83.4 . . . no C1 C6 H8 102.9 . . . no C4 C6 C7 30.86(10) . . . ? C4 C6 H5 89.1 . . . no C4 C6 H6 104.8 . . . no C4 C6 H7 137.3 . . . no C4 C6 H8 58.3 . . . no C7 C6 H5 63.1 . . . no C7 C6 H6 95.5 . . . no C7 C6 H7 156.8 . . . no C7 C6 H8 40.7 . . . no H5 C6 H6 106.5 . . . no H5 C6 H7 107.1 . . . no H5 C6 H8 33.5 . . . no H6 C6 H7 107.6 . . . no H6 C6 H8 123.8 . . . no H7 C6 H8 119.6 . . . no N2 C7 C3 56.58(11) . . . ? N2 C7 C4 28.4(1) . . . ? N2 C7 C6 30.25(9) . . . ? N2 C7 C8 106.6(2) . . . ? N2 C7 C9 134.0(2) . . . ? N2 C7 C10 156.2(2) . . . ? N2 C7 C11 153.4(2) . . . ? N2 C7 C12 130.1(2) . . . ? N2 C7 H1 80.5 . . . no N2 C7 H5 47.0 . . . no N2 C7 H8 84.0 . . . no N2 C7 H12 107.5 . . . no C3 C7 C4 28.2(2) . . . ? C3 C7 C6 86.78(13) . . . ? C3 C7 C8 130.9(2) . . . ? C3 C7 C9 149.5(2) . . . ? C3 C7 C10 147.3(2) . . . ? C3 C7 C11 127.0(2) . . . ? C3 C7 C12 101.7(2) . . . ? C3 C7 H1 23.9 . . . no C3 C7 H5 102.8 . . . no C3 C7 H8 111.0 . . . no C3 C7 H12 80.4 . . . no C4 C7 C6 58.6(2) . . . ? C4 C7 C8 122.2(3) . . . ? C4 C7 C9 152.1(2) . . . ? C4 C7 C10 175.4(2) . . . ? C4 C7 C11 148.2(2) . . . ? C4 C7 C12 118.8(3) . . . ? C4 C7 H1 52.1 . . . no C4 C7 H5 74.9 . . . no C4 C7 H8 98.2 . . . no C4 C7 H12 94.4 . . . no C6 C7 C8 88.6(2) . . . ? C6 C7 C9 109.1(2) . . . ? C6 C7 C10 126.0(2) . . . ? C6 C7 C11 133.8(2) . . . ? C6 C7 C12 128.3(2) . . . ? C6 C7 H1 110.7 . . . no C6 C7 H5 19.5 . . . no C6 C7 H8 72.0 . . . no C6 C7 H12 115.4 . . . no C8 C7 C9 30.0(2) . . . ? C8 C7 C10 59.5(2) . . . ? C8 C7 C11 89.3(2) . . . ? C8 C7 C12 118.8(3) . . . ? C8 C7 H1 128.6 . . . no C8 C7 H5 69.7 . . . no C8 C7 H8 24.1 . . . no C8 C7 H12 143.3 . . . no C9 C7 C10 29.43(12) . . . ? C9 C7 C11 59.3(1) . . . ? C9 C7 C12 88.8(2) . . . ? C9 C7 H1 132.4 . . . no C9 C7 H5 89.8 . . . no C9 C7 H8 54.1 . . . no C9 C7 H12 113.3 . . . no C10 C7 C11 29.85(12) . . . ? C10 C7 C12 59.4(2) . . . ? C10 C7 H1 123.4 . . . no C10 C7 H5 109.5 . . . no C10 C7 H8 83.5 . . . no C10 C7 H12 83.8 . . . no C11 C7 C12 29.5(2) . . . ? C11 C7 H1 106.4 . . . no C11 C7 H5 125.6 . . . no C11 C7 H8 113.4 . . . no C11 C7 H12 54.0 . . . no C12 C7 H1 86.4 . . . no C12 C7 H5 133.0 . . . no C12 C7 H8 142.9 . . . no C12 C7 H12 24.5 . . . no H1 C7 H5 126.2 . . . no H1 C7 H8 117.5 . . . no H1 C7 H12 70.6 . . . no H5 C7 H8 56.0 . . . no H5 C7 H12 128.6 . . . no H8 C7 H12 167.3 . . . no C4 C8 C7 29.9(2) . . . ? C4 C8 C9 149.3(3) . . . ? C4 C8 C10 120.1(2) . . . ? C4 C8 C11 90.2(1) . . . ? C4 C8 C12 60.38(12) . . . ? C4 C8 H2 87.3 . . . no C4 C8 H5 63.6 . . . no C4 C8 H8 89.8 . . . no C4 C8 H9 173.3 . . . no C7 C8 C9 119.6(3) . . . ? C7 C8 C10 90.4(2) . . . ? C7 C8 C11 60.4(2) . . . ? C7 C8 C12 30.6(2) . . . ? C7 C8 H2 87.1 . . . no C7 C8 H5 78.6 . . . no C7 C8 H8 119.5 . . . no C7 C8 H9 144.3 . . . no C9 C8 C10 29.2(2) . . . ? C9 C8 C11 59.2(2) . . . ? C9 C8 C12 89.0(3) . . . ? C9 C8 H2 87.2 . . . no C9 C8 H5 129.6 . . . no C9 C8 H8 120.9 . . . no C9 C8 H9 24.8 . . . no C10 C8 C11 29.97(12) . . . ? C10 C8 C12 59.8(2) . . . ? C10 C8 H2 85.3 . . . no C10 C8 H5 128.2 . . . no C10 C8 H8 150.1 . . . no C10 C8 H9 54.0 . . . no C11 C8 C12 29.85(11) . . . ? C11 C8 H2 84.8 . . . no C11 C8 H5 115.8 . . . no C11 C8 H8 179.3 . . . no C11 C8 H9 83.9 . . . no C12 C8 H2 85.2 . . . no C12 C8 H5 98.2 . . . no C12 C8 H8 150.1 . . . no C12 C8 H9 113.8 . . . no H2 C8 H5 143.0 3_655 3_655 3_655 no H2 C8 H8 96.0 3_655 3_655 3_655 no H2 C8 H9 88.9 3_655 3_655 3_655 no H5 C8 H8 63.6 . . . no H5 C8 H9 122.0 . . . no H8 C8 H9 96.1 . . . no C7 C9 C8 30.4(2) . . . ? C7 C9 C10 90.9(2) . . . ? C7 C9 C11 60.53(13) . . . ? C7 C9 C12 30.45(11) . . . ? C7 C9 H8 54.1 . . . no C7 C9 H9 148.3 . . . no C7 C9 H10 115.0 . . . no C7 C9 H11 111.3 . . . no C8 C9 C10 121.3(3) . . . ? C8 C9 C11 90.9(2) . . . ? C8 C9 C12 60.8(2) . . . ? C8 C9 H8 23.7 . . . no C8 C9 H9 117.9 . . . no C8 C9 H10 145.4 . . . no C8 C9 H11 109.7 . . . no C10 C9 C11 30.3(2) . . . ? C10 C9 C12 60.4(2) . . . ? C10 C9 H8 145.0 . . . no C10 C9 H9 120.8 . . . no C10 C9 H10 24.2 . . . no C10 C9 H11 86.6 . . . no C11 C9 C12 30.08(11) . . . ? C11 C9 H8 114.7 . . . no C11 C9 H9 151.2 . . . no C11 C9 H10 54.5 . . . no C11 C9 H11 97.3 . . . no C12 C9 H8 84.6 . . . no C12 C9 H9 178.3 . . . no C12 C9 H10 84.6 . . . no C12 C9 H11 106.6 . . . no H8 C9 H9 94.2 . . . no H8 C9 H10 169.2 . . . no H8 C9 H11 104.5 . . . no H9 C9 H10 96.7 . . . no H9 C9 H11 74.9 . . . no H10 C9 H11 79.0 . . . no C7 C10 C8 30.15(10) . . . ? C7 C10 C9 59.7(2) . . . ? C7 C10 C11 60.0(2) . . . ? C7 C10 C12 30.10(10) . . . ? C7 C10 H9 83.5 . . . no C7 C10 H10 178.3 . . . no C7 C10 H11 83.7 . . . no C8 C10 C9 29.6(2) . . . ? C8 C10 C11 90.2(2) . . . ? C8 C10 C12 60.25(13) . . . ? C8 C10 H9 53.4 . . . no C8 C10 H10 149.3 . . . no C8 C10 H11 113.9 . . . no C9 C10 C11 119.7(3) . . . ? C9 C10 C12 89.8(2) . . . ? C9 C10 H9 23.8 . . . no C9 C10 H10 119.8 . . . no C9 C10 H11 143.4 . . . no C11 C10 C12 29.9(2) . . . ? C11 C10 H9 143.6 . . . no C11 C10 H10 120.4 . . . no C11 C10 H11 23.7 . . . no C12 C10 H9 113.6 . . . no C12 C10 H10 150.3 . . . no C12 C10 H11 53.6 . . . no H9 C10 H10 96.0 . . . no H9 C10 H11 167.2 . . . no H10 C10 H11 96.7 . . . no C7 C11 C8 30.28(10) . . . ? C7 C11 C9 60.2(1) . . . ? C7 C11 C10 90.1(3) . . . ? C7 C11 C12 29.9(2) . . . ? C7 C11 H3 109.9 . . . no C7 C11 H10 113.9 . . . no C7 C11 H11 149.5 . . . no C7 C11 H12 53.6 . . . no C8 C11 C9 29.92(11) . . . ? C8 C11 C10 59.8(2) . . . ? C8 C11 C12 60.2(2) . . . ? C8 C11 H3 121.8 . . . no C8 C11 H10 83.6 . . . no C8 C11 H11 178.3 . . . no C8 C11 H12 83.9 . . . no C9 C11 C10 29.9(2) . . . ? C9 C11 C12 90.1(2) . . . ? C9 C11 H3 125.0 . . . no C9 C11 H10 53.7 . . . no C9 C11 H11 150.2 . . . no C9 C11 H12 113.8 . . . no C10 C11 C12 120.0(3) . . . ? C10 C11 H3 118.0 . . . no C10 C11 H10 23.8 . . . no C10 C11 H11 120.3 . . . no C10 C11 H12 143.8 . . . no C12 C11 H3 93.9 . . . no C12 C11 H10 143.7 . . . no C12 C11 H11 119.6 . . . no C12 C11 H12 23.8 . . . no H3 C11 H10 107.6 2_655 2_655 2_655 no H3 C11 H11 59.8 2_655 2_655 2_655 no H3 C11 H12 79.9 2_655 2_655 2_655 no H10 C11 H11 96.6 . . . no H10 C11 H12 167.5 . . . no H11 C11 H12 95.9 . . . no C4 C12 C7 31.7(2) . . . ? C4 C12 C8 62.26(13) . . . ? C4 C12 C9 92.4(2) . . . ? C4 C12 C10 122.1(2) . . . ? C4 C12 C11 152.1(3) . . . ? C4 C12 H1 45.3 . . . no C4 C12 H7 102.1 . . . no C4 C12 H11 175.2 . . . no C4 C12 H12 87.0 . . . no C7 C12 C8 30.6(2) . . . ? C7 C12 C9 60.8(2) . . . ? C7 C12 C10 90.5(2) . . . ? C7 C12 C11 120.6(3) . . . ? C7 C12 H1 65.7 . . . no C7 C12 H7 111.1 . . . no C7 C12 H11 144.6 . . . no C7 C12 H12 118.5 . . . no C8 C12 C9 30.14(11) . . . ? C8 C12 C10 59.9(2) . . . ? C8 C12 C11 90.0(2) . . . ? C8 C12 H1 87.8 . . . no C8 C12 H7 111.4 . . . no C8 C12 H11 114.0 . . . no C8 C12 H12 149.1 . . . no C9 C12 C10 29.78(12) . . . ? C9 C12 C11 59.8(2) . . . ? C9 C12 H1 109.7 . . . no C9 C12 H7 105.6 . . . no C9 C12 H11 83.8 . . . no C9 C12 H12 178.9 . . . no C10 C12 C11 30.1(2) . . . ? C10 C12 H1 128.4 . . . no C10 C12 H7 95.9 . . . no C10 C12 H11 54.1 . . . no C10 C12 H12 150.9 . . . no C11 C12 H1 138.3 . . . no C11 C12 H7 85.2 . . . no C11 C12 H11 24.0 . . . no C11 C12 H12 120.9 . . . no H1 C12 H7 57.4 . . . no H1 C12 H11 133.5 . . . no H1 C12 H12 70.4 . . . no H7 C12 H11 76.2 1_545 1_545 1_545 no H7 C12 H12 75.4 1_545 1_545 1_545 no H11 C12 H12 96.9 . . . no O1 H1 C2 121.9 1_545 1_545 1_545 no O1 H1 C3 149.0 1_545 1_545 1_545 no O1 H1 C4 155.1 1_545 1_545 1_545 no O1 H1 C5 91.1 1_545 1_545 1_545 no O1 H1 C7 131.2 1_545 1_545 1_545 no O1 H1 C12 104.4 1_545 1_545 1_545 no O1 H1 H1 93.8 1_545 1_545 1_545 no O1 H1 H2 79.3 1_545 1_545 1_545 no O1 H1 H7 52.3 1_545 1_545 1_545 no O1 H1 H12 94.1 1_545 1_545 1_545 no O1 H1 H12 76.6 1_545 1_545 1_545 no C2 H1 C3 34.2 . . . no C2 H1 C4 66.9 . . . no C2 H1 C5 33.4 . . . no C2 H1 C7 99.9 . . . no C2 H1 C12 117.2 . . . no C2 H1 H1 99.9 . . . no C2 H1 H2 51.9 . . . no C2 H1 H7 166.0 . . . no C2 H1 H12 112.5 . . . no C2 H1 H12 79.6 . . . no C3 H1 C4 32.7 . . . no C3 H1 C5 67.6 . . . no C3 H1 C7 65.7 . . . no C3 H1 C12 84.9 . . . no C3 H1 H1 108.1 . . . no C3 H1 H2 85.6 . . . no C3 H1 H7 143.4 . . . no C3 H1 H12 85.7 . . . no C3 H1 H12 78.4 . . . no C4 H1 C5 100.3 . . . no C4 H1 C7 33.1 . . . no C4 H1 C12 55.1 . . . no C4 H1 H1 108.1 . . . no C4 H1 H2 117.5 . . . no C4 H1 H7 113.0 . . . no C4 H1 H12 62.0 . . . no C4 H1 H12 83.0 . . . no C5 H1 C7 133.4 . . . no C5 H1 C12 146.0 . . . no C5 H1 H1 90.3 . . . no C5 H1 H2 20.8 . . . no C5 H1 H7 143.3 . . . no C5 H1 H12 133.2 . . . no C5 H1 H12 82.6 . . . no C7 H1 C12 27.9 . . . no C7 H1 H1 103.2 . . . no C7 H1 H2 149.3 . . . no C7 H1 H7 81.0 . . . no C7 H1 H12 43.3 . . . no C7 H1 H12 88.8 . . . no C12 H1 H1 118.0 . . . no C12 H1 H2 166.5 . . . no C12 H1 H7 58.7 . . . no C12 H1 H12 18.8 . . . no C12 H1 H12 72.3 . . . no H1 H1 H2 74.3 3_655 3_655 3_655 no H1 H1 H7 93.5 3_655 3_655 3_655 no H1 H1 H12 135.5 3_655 3_655 3_655 no H1 H1 H12 167.8 3_655 3_655 3_655 no H2 H1 H7 129.4 . . . no H2 H1 H12 150.2 . . . no H2 H1 H12 96.3 . . . no H7 H1 H12 58.9 1_545 1_545 1_545 no H7 H1 H12 86.5 1_545 1_545 1_545 no H12 H1 H12 53.9 . . . no C2 H2 C3 32.0 . . . no C2 H2 C5 42.9 . . . no C2 H2 C8 166.8 . . . no C2 H2 H1 56.4 . . . no C2 H2 H3 67.7 . . . no C2 H2 H4 67.6 . . . no C3 H2 C5 72.1 . . . no C3 H2 C8 139.8 . . . no C3 H2 H1 24.6 . . . no C3 H2 H3 84.6 . . . no C3 H2 H4 99.5 . . . no C5 H2 C8 148.0 . . . no C5 H2 H1 93.6 . . . no C5 H2 H3 36.2 . . . no C5 H2 H4 35.9 . . . no C8 H2 H1 117.2 3_655 3_655 3_655 no C8 H2 H3 125.4 3_655 3_655 3_655 no C8 H2 H4 118.0 3_655 3_655 3_655 no H1 H2 H3 95.0 . . . no H1 H2 H4 123.9 . . . no H3 H2 H4 60.0 . . . no N1 H3 C2 24.1 . . . no N1 H3 C3 48.6 . . . no N1 H3 C5 51.2 . . . no N1 H3 C11 107.7 . . . no N1 H3 H2 84.5 . . . no N1 H3 H4 59.9 . . . no N1 H3 H9 167.9 . . . no N1 H3 H11 123.8 . . . no C2 H3 C3 25.9 . . . no C2 H3 C5 42.9 . . . no C2 H3 C11 107.8 . . . no C2 H3 H2 67.7 . . . no C2 H3 H4 67.6 . . . no C2 H3 H9 144.2 . . . no C2 H3 H11 118.3 . . . no C3 H3 C5 55.4 . . . no C3 H3 C11 93.8 . . . no C3 H3 H2 63.5 . . . no C3 H3 H4 88.1 . . . no C3 H3 H9 121.1 . . . no C3 H3 H11 98.6 . . . no C5 H3 C11 149.1 . . . no C5 H3 H2 36.2 . . . no C5 H3 H4 35.9 . . . no C5 H3 H9 119.3 . . . no C5 H3 H11 150.9 . . . no C11 H3 H2 137.5 2_655 2_655 2_655 no C11 H3 H4 160.5 2_655 2_655 2_655 no C11 H3 H9 77.3 2_655 2_655 2_655 no C11 H3 H11 18.3 2_655 2_655 2_655 no H2 H3 H4 60.0 . . . no H2 H3 H9 84.5 . . . no H2 H3 H11 124.6 . . . no H4 H3 H9 118.0 . . . no H4 H3 H11 173.1 . . . no H9 H3 H11 59.7 5_445 5_445 5_445 no N1 H4 C2 31.7 . . . no N1 H4 C5 73.2 . . . no N1 H4 H2 99.1 . . . no N1 H4 H3 87.6 . . . no N1 H4 H4 118.1 . . . no C2 H4 C5 43.0 . . . no C2 H4 H2 67.8 . . . no C2 H4 H3 67.8 . . . no C2 H4 H4 145.3 . . . no C5 H4 H2 36.1 . . . no C5 H4 H3 36.1 . . . no C5 H4 H4 141.1 . . . no H2 H4 H3 60.0 . . . no H2 H4 H4 140.0 . . . no H3 H4 H4 105.1 . . . no N2 H5 C4 30.7 . . . no N2 H5 C6 41.8 . . . no N2 H5 C7 63.2 . . . no N2 H5 C8 88.5 . . . no N2 H5 H6 67.3 . . . no N2 H5 H7 67.1 . . . no N2 H5 H8 90.9 . . . no C4 H5 C6 69.3 . . . no C4 H5 C7 32.9 . . . no C4 H5 C8 58.8 . . . no C4 H5 H6 82.1 . . . no C4 H5 H7 97.8 . . . no C4 H5 H8 66.5 . . . no C6 H5 C7 97.4 . . . no C6 H5 C8 127.7 . . . no C6 H5 H6 36.6 . . . no C6 H5 H7 36.1 . . . no C6 H5 H8 132.6 . . . no C7 H5 C8 31.7 . . . no C7 H5 H6 94.7 . . . no C7 H5 H7 130.0 . . . no C7 H5 H8 49.3 . . . no C8 H5 H6 123.9 . . . no C8 H5 H7 152.2 . . . no C8 H5 H8 22.6 . . . no H6 H5 H7 60.0 . . . no H6 H5 H8 143.9 . . . no H7 H5 H8 138.6 . . . no O1 H6 N2 137.7 2_655 2_655 2_655 no O1 H6 C1 119.0 2_655 2_655 2_655 no O1 H6 C1 25.7 2_655 2_655 2_655 no O1 H6 C4 135.6 2_655 2_655 2_655 no O1 H6 C6 158.3 2_655 2_655 2_655 no O1 H6 H5 154.7 2_655 2_655 2_655 no O1 H6 H7 123.4 2_655 2_655 2_655 no O1 H6 H10 81.6 2_655 2_655 2_655 no O1 H6 H11 70.7 2_655 2_655 2_655 no N2 H6 C1 25.3 . . . no N2 H6 C1 122.4 . . . no N2 H6 C4 25.7 . . . no N2 H6 C6 42.0 . . . no N2 H6 H5 67.6 . . . no N2 H6 H7 67.3 . . . no N2 H6 H10 127.2 . . . no N2 H6 H11 145.2 . . . no C1 H6 C1 114.1 . . . no C1 H6 C4 49.2 . . . no C1 H6 C6 50.5 . . . no C1 H6 H5 85.0 . . . no C1 H6 H7 58.9 . . . no C1 H6 H10 152.4 . . . no C1 H6 H11 136.4 . . . no C1 H6 C4 111.8 2_655 2_655 2_655 no C1 H6 C6 163.9 2_655 2_655 2_655 no C1 H6 H5 153.1 2_655 2_655 2_655 no C1 H6 H7 145.7 2_655 2_655 2_655 no C1 H6 H10 75.8 2_655 2_655 2_655 no C1 H6 H11 91.3 2_655 2_655 2_655 no C4 H6 C6 56.2 . . . no C4 H6 H5 65.5 . . . no C4 H6 H7 88.9 . . . no C4 H6 H10 103.4 . . . no C4 H6 H11 151.6 . . . no C6 H6 H5 36.9 . . . no C6 H6 H7 36.0 . . . no C6 H6 H10 115.7 . . . no C6 H6 H11 103.6 . . . no H5 H6 H7 60.0 . . . no H5 H6 H10 78.9 . . . no H5 H6 H11 86.4 . . . no H7 H6 H10 127.4 . . . no H7 H6 H11 79.9 . . . no H10 H6 H11 65.2 6_655 6_655 6_655 no O1 H7 N2 62.8 . . . no O1 H7 C1 29.1 . . . no O1 H7 C6 101.4 . . . no O1 H7 C12 111.4 . . . no O1 H7 H1 54.9 . . . no O1 H7 H5 130.1 . . . no O1 H7 H6 105.0 . . . no O1 H7 H12 97.4 . . . no N2 H7 C1 33.9 . . . no N2 H7 C6 42.0 . . . no N2 H7 C12 164.6 . . . no N2 H7 H1 116.0 . . . no N2 H7 H5 67.8 . . . no N2 H7 H6 67.6 . . . no N2 H7 H12 145.2 . . . no C1 H7 C6 74.4 . . . no C1 H7 C12 139.7 . . . no C1 H7 H1 82.5 . . . no C1 H7 H5 101.1 . . . no C1 H7 H6 89.1 . . . no C1 H7 H12 123.2 . . . no C6 H7 C12 134.0 . . . no C6 H7 H1 156.3 . . . no C6 H7 H5 36.7 . . . no C6 H7 H6 36.4 . . . no C6 H7 H12 129.2 . . . no C12 H7 H1 64.0 1_565 1_565 1_565 no C12 H7 H5 118.2 1_565 1_565 1_565 no C12 H7 H6 102.2 1_565 1_565 1_565 no C12 H7 H12 19.8 1_565 1_565 1_565 no H1 H7 H5 159.8 1_565 1_565 1_565 no H1 H7 H6 140.2 1_565 1_565 1_565 no H1 H7 H12 60.8 1_565 1_565 1_565 no H5 H7 H6 60.0 . . . no H5 H7 H12 128.5 . . . no H6 H7 H12 93.2 . . . no N1 H8 C4 90.2 3_665 3_665 3_665 no N1 H8 C6 82.6 3_665 3_665 3_665 no N1 H8 C7 122.8 3_665 3_665 3_665 no N1 H8 C8 156.3 3_665 3_665 3_665 no N1 H8 C9 159.8 3_665 3_665 3_665 no N1 H8 H5 87.5 3_665 3_665 3_665 no N1 H8 H9 138.3 3_665 3_665 3_665 no N1 H8 H9 68.9 3_665 3_665 3_665 no C4 H8 C6 51.3 . . . no C4 H8 C7 33.1 . . . no C4 H8 C8 69.4 . . . no C4 H8 C9 104.7 . . . no C4 H8 H5 64.0 . . . no C4 H8 H9 128.9 . . . no C4 H8 H9 137.0 . . . no C6 H8 C7 67.3 . . . no C6 H8 C8 93.1 . . . no C6 H8 C9 117.3 . . . no C6 H8 H5 13.9 . . . no C6 H8 H9 130.9 . . . no C6 H8 H9 149.0 . . . no C7 H8 C8 36.4 . . . no C7 H8 C9 71.8 . . . no C7 H8 H5 74.8 . . . no C7 H8 H9 96.0 . . . no C7 H8 H9 138.9 . . . no C8 H8 C9 35.4 . . . no C8 H8 H5 93.8 . . . no C8 H8 H9 59.6 . . . no C8 H8 H9 117.9 . . . no C9 H8 H5 111.2 . . . no C9 H8 H9 24.2 . . . no C9 H8 H9 90.9 . . . no H5 H8 H9 120.1 . . . no H5 H8 H9 145.6 . . . no H9 H8 H9 71.7 . . . no C8 H9 C9 37.3 . . . no C8 H9 C10 72.6 . . . no C8 H9 H3 96.6 . . . no C8 H9 H8 24.3 . . . no C8 H9 H8 125.9 . . . no C8 H9 H9 78.0 . . . no C8 H9 H10 96.6 . . . no C8 H9 H11 95.4 . . . no C9 H9 C10 35.3 . . . no C9 H9 H3 118.5 . . . no C9 H9 H8 61.6 . . . no C9 H9 H8 143.1 . . . no C9 H9 H9 109.6 . . . no C9 H9 H10 59.3 . . . no C9 H9 H11 85.8 . . . no C10 H9 H3 130.5 . . . no C10 H9 H8 96.9 . . . no C10 H9 H8 133.9 . . . no C10 H9 H9 136.0 . . . no C10 H9 H10 24.0 . . . no C10 H9 H11 78.8 . . . no H3 H9 H8 80.5 5 5 5 no H3 H9 H8 92.1 5 5 5 no H3 H9 H9 84.3 5 5 5 no H3 H9 H10 129.3 5 5 5 no H3 H9 H11 53.7 5 5 5 no H8 H9 H8 108.3 . . . no H8 H9 H9 58.5 . . . no H8 H9 H10 120.9 . . . no H8 H9 H11 100.1 . . . no H8 H9 H9 49.9 7_655 7_655 7_655 no H8 H9 H10 117.8 7_655 7_655 7_655 no H8 H9 H11 130.7 7_655 7_655 7_655 no H9 H9 H10 146.4 7_655 7_655 7_655 no H9 H9 H11 136.7 7_655 7_655 7_655 no H10 H9 H11 76.5 . . . no N1 H10 C9 92.6 5_545 5_545 5_545 no N1 H10 C10 126.6 5_545 5_545 5_545 no N1 H10 C11 156.0 5_545 5_545 5_545 no N1 H10 H6 69.2 5_545 5_545 5_545 no N1 H10 H9 69.8 5_545 5_545 5_545 no N1 H10 H11 159.3 5_545 5_545 5_545 no C9 H10 C10 36.0 . . . no C9 H10 C11 71.8 . . . no C9 H10 H6 114.2 . . . no C9 H10 H9 24.0 . . . no C9 H10 H11 95.4 . . . no C10 H10 C11 35.8 . . . no C10 H10 H6 132.3 . . . no C10 H10 H9 60.0 . . . no C10 H10 H11 59.5 . . . no C11 H10 H6 133.5 . . . no C11 H10 H9 95.8 . . . no C11 H10 H11 23.6 . . . no H6 H10 H9 97.8 6_645 6_645 6_645 no H6 H10 H11 123.7 6_645 6_645 6_645 no H9 H10 H11 119.5 . . . no C9 H11 C10 113.3 6_645 6_645 6_645 no C9 H11 C11 148.5 6_645 6_645 6_645 no C9 H11 C12 170.7 6_645 6_645 6_645 no C9 H11 H3 79.7 6_645 6_645 6_645 no C9 H11 H6 94.0 6_645 6_645 6_645 no C9 H11 H9 19.3 6_645 6_645 6_645 no C9 H11 H10 89.8 6_645 6_645 6_645 no C9 H11 H12 149.2 6_645 6_645 6_645 no C10 H11 C11 36.0 . . . no C10 H11 C12 72.3 . . . no C10 H11 H3 109.4 . . . no C10 H11 H6 123.6 . . . no C10 H11 H9 129.9 . . . no C10 H11 H10 23.8 . . . no C10 H11 H12 96.4 . . . no C11 H11 C12 36.4 . . . no C11 H11 H3 101.9 . . . no C11 H11 H6 109.9 . . . no C11 H11 H9 159.9 . . . no C11 H11 H10 59.8 . . . no C11 H11 H12 60.4 . . . no C12 H11 H3 91.5 . . . no C12 H11 H6 88.4 . . . no C12 H11 H9 152.1 . . . no C12 H11 H10 96.1 . . . no C12 H11 H12 24.0 . . . no H3 H11 H6 124.0 2_655 2_655 2_655 no H3 H11 H9 66.6 2_655 2_655 2_655 no H3 H11 H10 110.2 2_655 2_655 2_655 no H3 H11 H12 83.0 2_655 2_655 2_655 no H6 H11 H9 90.0 1_545 1_545 1_545 no H6 H11 H10 125.5 1_545 1_545 1_545 no H6 H11 H12 74.9 1_545 1_545 1_545 no H9 H11 H10 107.3 6_645 6_645 6_645 no H9 H11 H12 130.2 6_645 6_645 6_645 no H10 H11 H12 120.2 . . . no C3 H12 C3 113.2 . . . no C3 H12 C4 27.7 . . . no C3 H12 C7 56.4 . . . no C3 H12 C11 121.9 . . . no C3 H12 C12 89.6 . . . no C3 H12 H1 22.0 . . . no C3 H12 H1 121.1 . . . no C3 H12 H7 82.0 . . . no C3 H12 H11 141.2 . . . no C3 H12 H12 63.6 . . . no C3 H12 C4 109.1 2_655 2_655 2_655 no C3 H12 C7 125.1 2_655 2_655 2_655 no C3 H12 C11 118.1 2_655 2_655 2_655 no C3 H12 C12 130.8 2_655 2_655 2_655 no C3 H12 H1 126.5 2_655 2_655 2_655 no C3 H12 H1 21.5 2_655 2_655 2_655 no C3 H12 H7 138.8 2_655 2_655 2_655 no C3 H12 H11 105.0 2_655 2_655 2_655 no C3 H12 H12 63.5 2_655 2_655 2_655 no C4 H12 C7 34.6 . . . no C4 H12 C11 106.9 . . . no C4 H12 C12 71.5 . . . no C4 H12 H1 46.6 . . . no C4 H12 H1 126.3 . . . no C4 H12 H7 100.9 . . . no C4 H12 H11 130.5 . . . no C4 H12 H12 82.2 . . . no C7 H12 C11 72.4 . . . no C7 H12 C12 37.0 . . . no C7 H12 H1 66.1 . . . no C7 H12 H1 146.6 . . . no C7 H12 H7 95.6 . . . no C7 H12 H11 96.1 . . . no C7 H12 H12 116.7 . . . no C11 H12 C12 35.4 . . . no C11 H12 H1 115.0 . . . no C11 H12 H1 116.7 . . . no C11 H12 H7 77.2 . . . no C11 H12 H11 23.7 . . . no C11 H12 H12 168.6 . . . no C12 H12 H1 90.8 . . . no C12 H12 H1 142.7 . . . no C12 H12 H7 84.9 . . . no C12 H12 H11 59.1 . . . no C12 H12 H12 153.0 . . . no H1 H12 H1 125.8 . . . no H1 H12 H7 60.3 . . . no H1 H12 H11 127.0 . . . no H1 H12 H12 65.9 . . . no H1 H12 H7 117.6 2_655 2_655 2_655 no H1 H12 H11 97.1 2_655 2_655 2_655 no H1 H12 H12 60.1 2_655 2_655 2_655 no H7 H12 H11 73.5 1_545 1_545 1_545 no H7 H12 H12 94.4 1_545 1_545 1_545 no H11 H12 H12 146.2 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H1 2.3808 . 1_565 no O1 H6 2.7406 . 2_655 no O1 C3 3.368(4) . 1_565 no N1 H8 2.7514 . 3_665 no N1 H10 2.8867 . 5_455 no C1 H6 2.7642 . 2_655 no C8 H2 2.8364 . 3_655 no C9 H11 2.8735 . 6_655 no C12 H7 2.8186 . 1_545 no H4 H4 2.5060 . 7 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ #============================================================================== data_2 _database_code_CSD 200185 _computing_data_collection 'Nonius KappaCCD' _computing_cell_refinement 'Nonius KappaCCD' _computing_data_reduction 'Denzo and Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 10.1248(7) _cell_length_b 17.625(2) _cell_length_c 11.9239(12) _cell_angle_alpha 90 _cell_angle_beta 90.0(3) _cell_angle_gamma 90 _cell_volume 2127.9(3) _cell_formula_units_Z 8 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 7383 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 21.36 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.48 _exptl_crystal_density_diffrn 1.248 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 200.24 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H12 N2 O1' _chemical_formula_moiety 'C12 H12 N2 O1' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 848.00 _exptl_absorpt_coefficient_mu 0.052mm-1 _exptl_absorpt_correction_type none _exptl_special_details ; scan mode : 79 frames, \f = 2\%, 150s/frame. ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.5608 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_monochromator 'graphite crystal' _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 4510 _reflns_number_total 2756 _reflns_number_gt 1504 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_av_sigmaI/netI 0.135 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.0 _diffrn_reflns_theta_max 21.35 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 16 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 8 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) 0.30870(11) -0.11717(7) 0.83828(10) 0.0690(4) 1.000 . Uani d ? N(1) 0.20751(11) -0.10255(7) 0.66906(11) 0.0495(4) 1.000 . Uani d ? N(2) 0.38114(13) -0.02070(9) 0.72789(12) 0.0550(5) 1.000 . Uani d ? C(1) 0.3007(2) -0.08108(10) 0.7501(2) 0.0527(6) 1.000 . Uani d ? C(2) 0.3658(1) 0.01799(9) 0.6335(2) 0.0496(5) 1.000 . Uani d ? C(3) 0.2686(2) -0.00096(10) 0.5550(2) 0.0525(6) 1.000 . Uani d ? C(4) 0.1903(1) -0.06228(10) 0.57284(13) 0.0489(5) 1.000 . Uani d ? C(5) 0.0871(2) -0.0875(1) 0.4916(2) 0.0624(7) 1.000 . Uani d ? C(6) 0.1286(2) -0.17040(10) 0.6926(1) 0.0671(6) 1.000 . Uani d ? C(7) 0.4579(2) 0.08264(10) 0.6158(2) 0.0545(6) 1.000 . Uani d ? C(8) 0.5557(2) 0.09734(13) 0.6949(2) 0.0735(7) 1.000 . Uani d ? C(9) 0.6412(2) 0.1582(2) 0.6803(3) 0.0891(9) 1.000 . Uani d ? C(10) 0.6313(2) 0.2036(1) 0.5872(3) 0.0832(9) 1.000 . Uani d ? C(11) 0.5374(2) 0.18841(12) 0.5072(2) 0.0779(8) 1.000 . Uani d ? C(12) 0.4506(2) 0.12823(11) 0.5218(2) 0.0669(7) 1.000 . Uani d ? H(1) 0.105(2) -0.1395(11) 0.464(2) 0.083(6) 1.000 . Uiso d ? H(2) -0.003(2) -0.0853(10) 0.531(1) 0.083(6) 1.000 . Uiso d ? H(3) 0.090(2) -0.0574(10) 0.426(2) 0.078(6) 1.000 . Uiso d ? H(4) 0.0394 -0.1576 0.7098 0.066 0.500 S Uiso d ? H(5) 0.1166 -0.1705 0.7814 0.042 0.500 S Uiso d ? H(6) 0.1665 -0.2000 0.7537 0.042 0.500 S Uiso d ? H(7) 0.1821 -0.2181 0.6807 0.067 0.500 S Uiso d ? H(8) 0.1372 -0.2037 0.6195 0.045 0.500 S Uiso d ? H(9) 0.0439 -0.1715 0.6440 0.059 0.500 S Uiso d ? H(10) 0.2557(13) 0.0269(7) 0.4900(12) 0.043(4) 1.000 . Uiso d ? H(11) 0.563(2) 0.0629(12) 0.768(2) 0.116(8) 1.000 . Uiso d ? H(12) 0.711(2) 0.1673(11) 0.741(2) 0.106(7) 1.000 . Uiso d ? H(13) 0.687(2) 0.2442(11) 0.5730(13) 0.079(6) 1.000 . Uiso d ? H(14) 0.532(2) 0.2162(9) 0.438(1) 0.065(6) 1.000 . Uiso d ? H(15) 0.387(2) 0.1162(9) 0.464(1) 0.069(5) 1.000 . Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.0683(8) 0.0805(9) 0.0584(8) 0.0030(6) -0.0137(6) 0.0108(7) N(1) 0.0418(8) 0.0553(9) 0.0516(9) 0.0026(6) -0.0040(7) -0.0029(7) N(2) 0.0483(9) 0.0646(10) 0.0522(10) 0.0033(7) -0.0049(7) -0.0068(8) C(1) 0.0442(10) 0.0613(12) 0.0526(12) 0.0103(9) -0.0028(8) -0.0071(10) C(2) 0.0390(9) 0.0584(11) 0.0514(11) 0.0064(8) 0.0030(8) -0.0142(9) C(3) 0.0467(10) 0.0653(13) 0.0455(11) 0.0009(9) -0.0015(9) 0.0010(10) C(4) 0.0392(9) 0.0619(11) 0.0456(11) 0.0036(9) 0.0001(8) -0.0046(9) C(5) 0.0528(12) 0.079(2) 0.055(1) -0.0067(11) -0.0076(10) -0.0005(12) C(6) 0.0629(12) 0.0675(12) 0.0709(13) -0.0056(9) -0.0109(9) 0.0084(10) C(7) 0.0465(10) 0.0585(11) 0.0586(12) 0.0036(9) 0.0058(9) -0.0135(10) C(8) 0.0568(12) 0.097(2) 0.067(2) -0.0210(11) 0.0016(10) -0.0158(13) C(9) 0.072(2) 0.108(2) 0.088(2) -0.025(1) 0.0016(13) -0.028(2) C(10) 0.064(2) 0.064(2) 0.122(2) -0.0150(12) 0.013(2) -0.027(2) C(11) 0.076(1) 0.0575(13) 0.100(2) -0.0015(12) 0.002(1) -0.000(1) C(12) 0.0584(12) 0.0581(13) 0.084(2) -0.0045(10) -0.0049(11) -0.0081(12) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method 'Zachariasen (1968)' _refine_ls_extinction_coef 0.0000011(4) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1504 _refine_ls_number_parameters 173 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0640 _refine_ls_wR_factor_all 0.0530 _refine_ls_wR_factor_ref 0.0530 _refine_ls_goodness_of_fit_all 1.682 _refine_ls_goodness_of_fit_ref 1.680 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_min 0.00 _refine_diff_density_max 0.00 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.231(2) . . ? O1 H5 2.26 . . no O1 N2 2.272(3) . . ? O1 N1 2.278(5) . . ? O1 H6 2.28 . . no O1 H15 2.48(3) . . no O1 H10 2.50(2) . . no O1 H4 2.51 . . no O1 H2 2.53(3) . . no O1 H9 2.57 . . no O1 H13 2.66(3) . . no O1 C6 2.687(7) . . ? O1 H7 2.89 . . no O1 H4 3.21 . . no O1 C10 3.337(4) . . ? O1 C6 3.392(3) . . ? O1 H3 3.41(2) . . no O1 C3 3.409(4) . . ? O1 C12 3.423(10) . . ? O1 C2 3.460(4) . . ? O1 H8 3.48 . . no O1 C5 3.512(9) . . ? O1 C4 3.520(6) . . ? O1 H5 3.56 . . no N1 C4 1.360(3) . . ? N1 C1 1.403(4) . . ? N1 C6 1.466(3) . . ? N1 H8 2.01 . . no N1 H4 2.02 . . no N1 H5 2.02 . . no N1 H6 2.03 . . no N1 H7 2.06 . . no N1 H9 2.08 . . no N1 C3 2.332(4) . . ? N1 N2 2.380(4) . . ? N1 C5 2.457(6) . . ? N1 C2 2.695(3) . . ? N1 H2 2.71(2) . . no N1 H1 2.73(2) . . no N1 H10 3.16(2) . . no N1 H3 3.24(3) . . no N1 H11 3.35(3) . . no N1 H14 3.55(2) . . no N2 C2 1.325(3) . . ? N2 C1 1.366(3) . . ? N2 C3 2.381(6) . . ? N2 C7 2.389(4) . . ? N2 H11 2.40(3) . . no N2 H3 2.75(3) . . no N2 C8 2.758(4) . . ? N2 C4 2.773(7) . . ? N2 H4 2.99 . . no N2 H10 3.22(2) . . no N2 H2 3.31(2) . . no N2 H10 3.42(2) . . no N2 H9 3.48 . . no N2 H11 3.54(3) . . no N2 H5 3.56 . . no C1 C2 2.328(4) . . ? C1 C4 2.414(6) . . ? C1 C6 2.447(4) . . ? C1 H5 2.47 . . no C1 H6 2.50 . . no C1 C3 2.741(4) . . ? C1 H4 2.81 . . no C1 H7 2.82 . . no C1 H4 3.01 . . no C1 H10 3.07(2) . . no C1 H8 3.14 . . no C1 H9 3.19 . . no C1 H15 3.24(3) . . no C1 H2 3.28(3) . . no C1 H9 3.30 . . no C1 H3 3.40(3) . . no C1 H11 3.51(3) . . no C1 H5 3.59 . . no C2 C3 1.399(5) . . ? C2 C7 1.487(3) . . ? C2 H10 2.05(2) . . no C2 C4 2.384(4) . . ? C2 C8 2.488(4) . . ? C2 C12 2.507(4) . . ? C2 H15 2.67(2) . . no C2 H11 2.68(3) . . no C2 H11 3.38(3) . . no C2 H12 3.41(3) . . no C2 H3 3.58(3) . . no C3 H10 0.93(2) . . no C3 C4 1.357(3) . . ? C3 C5 2.505(4) . . ? C3 C7 2.524(4) . . ? C3 H3 2.57(2) . . no C3 H15 2.62(2) . . no C3 C12 2.955(4) . . ? C3 H2 3.14(3) . . no C3 H1 3.14(2) . . no C3 H11 3.18(3) . . no C3 H2 3.25(2) . . no C4 C5 1.493(5) . . ? C4 H10 1.97(2) . . no C4 H3 2.03(2) . . no C4 H2 2.06(2) . . no C4 H1 2.07(2) . . no C4 C6 2.462(4) . . ? C4 H9 2.57 . . no C4 H8 2.61 . . no C4 H4 2.80 . . no C4 H7 3.03 . . no C4 H11 3.19(3) . . no C4 H5 3.22 . . no C4 H6 3.26 . . no C4 H2 3.45(2) . . no C4 H3 3.54(2) . . no C5 H3 0.95(2) . . no C5 H1 0.99(2) . . no C5 H2 1.03(3) . . no C5 H9 2.38 . . no C5 H8 2.60 . . no C5 H10 2.64(2) . . no C5 C6 2.839(4) . . ? C5 H4 2.92 . . no C5 H11 3.10(3) . . no C5 H2 3.17(2) . . no C5 H3 3.27(2) . . no C5 H7 3.36 . . no C5 C5 3.558(7) . . ? C6 H4 0.95 . . no C6 H6 0.97 . . no C6 H7 1.01 . . no C6 H9 1.04 . . no C6 H8 1.05 . . no C6 H5 1.07 . . no C6 H2 2.78(2) . . no C6 H1 2.79(2) . . no C6 H15 3.37(2) . . no C6 H12 3.38(3) . . no C6 H14 3.45(2) . . no C7 C12 1.381(3) . . ? C7 C8 1.392(5) . . ? C7 H15 2.04(2) . . no C7 H11 2.13(3) . . no C7 C11 2.408(5) . . ? C7 C9 2.410(5) . . ? C7 H10 2.72(2) . . no C7 C10 2.783(4) . . ? C7 H14 3.25(2) . . no C7 H12 3.32(3) . . no C7 H12 3.37(3) . . no C8 H11 1.06(3) . . no C8 C9 1.389(4) . . ? C8 H12 2.08(3) . . no C8 C12 2.385(7) . . ? C8 C10 2.396(5) . . ? C8 C11 2.760(5) . . ? C8 H3 3.20(2) . . no C8 H13 3.25(3) . . no C8 H15 3.26(3) . . no C9 H12 1.03(3) . . no C9 C10 1.372(4) . . ? C9 H13 2.04(2) . . no C9 H11 2.13(3) . . no C9 C11 2.376(7) . . ? C9 C12 2.752(9) . . ? C9 H1 3.11(3) . . no C9 H14 3.25(2) . . no C9 H6 3.27 . . no C9 H7 3.27 . . no C9 H3 3.49(2) . . no C9 H9 3.57 . . no C10 H13 0.93(3) . . no C10 C11 1.373(5) . . ? C10 H14 2.05(2) . . no C10 H12 2.10(3) . . no C10 C12 2.392(5) . . ? C10 H9 2.91 . . no C10 H1 2.96(2) . . no C10 H8 3.20 . . no C10 H15 3.27(3) . . no C10 H6 3.27 . . no C10 H4 3.33 . . no C10 H11 3.35(3) . . no C10 H8 3.40 . . no C11 H14 0.96(2) . . no C11 C12 1.388(4) . . ? C11 H13 1.97(2) . . no C11 H15 2.05(2) . . no C11 H8 2.92 . . no C11 H9 3.07 . . no C11 H5 3.13 . . no C11 H12 3.32(3) . . no C11 H1 3.40(2) . . no C11 H7 3.45 . . no C12 H15 0.97(2) . . no C12 H14 2.02(2) . . no C12 H10 2.69(2) . . no C12 H5 3.04 . . no C12 H13 3.21(3) . . no C12 H8 3.31 . . no C12 H11 3.35(3) . . no C12 H7 3.57 . . no H1 H3 1.53(3) . . no H1 H2 1.65(3) . . no H1 H8 2.19 . . no H1 H9 2.30 . . no H1 H13 2.83(3) . . no H1 H14 2.92(3) . . no H1 H4 3.02 . . no H1 H7 3.03 . . no H1 H12 3.11(4) . . no H1 H11 3.20(4) . . no H1 H10 3.32(3) . . no H2 H3 1.65(3) . . no H2 H9 2.09 . . no H2 H4 2.52 . . no H2 H3 2.71(3) . . no H2 H8 2.74 . . no H2 H10 2.77(3) . . no H2 H2 3.10(4) . . no H2 H11 3.22(4) . . no H2 H10 3.32(3) . . no H2 H7 3.49 . . no H2 H5 3.56 . . no H2 H13 3.57(3) . . no H3 H10 2.37(3) . . no H3 H11 2.44(4) . . no H3 H3 3.25(4) . . no H3 H9 3.32 . . no H3 H12 3.42(4) . . no H3 H8 3.50 . . no H4 H9 0.82 . . no H4 H5 1.18 . . no H4 H6 1.58 . . no H4 H8 1.67 . . no H4 H7 1.83 . . no H4 H14 3.00 . . no H4 H15 3.20 . . no H4 H13 3.30 . . no H5 H6 0.80 . . no H5 H7 1.61 . . no H5 H9 1.80 . . no H5 H8 2.03 . . no H5 H15 2.38 . . no H5 H14 2.54 . . no H5 H13 3.04 . . no H5 H12 3.36 . . no H6 H7 0.94 . . no H6 H8 1.63 . . no H6 H9 1.87 . . no H6 H12 2.65 . . no H6 H13 2.73 . . no H6 H15 2.96 . . no H6 H14 3.00 . . no H7 H8 0.90 . . no H7 H9 1.68 . . no H7 H12 2.47 . . no H7 H14 3.22 . . no H7 H13 3.29 . . no H7 H13 3.33 . . no H8 H9 1.14 . . no H8 H13 2.99 . . no H8 H14 3.10 . . no H8 H12 3.21 . . no H8 H14 3.42 . . no H8 H13 3.46 . . no H9 H13 2.90 . . no H9 H14 3.24 . . no H10 H15 2.08(3) . . no H10 H11 3.55(3) . . no H11 H12 2.40(4) . . no H12 H13 2.43(3) . . no H13 H14 2.30(3) . . no H13 H15 3.21(3) . . no H13 H14 3.57(3) . . no H14 H15 2.32(3) . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 H5 84.4 . . . no C1 O1 N2 30.7(1) . . . ? C1 O1 N1 32.42(12) . . . ? C1 O1 H6 85.0 . . . no C1 O1 H15 117.3(5) . . . no C1 O1 H10 105.8(4) . . . no C1 O1 H4 90.7 . . . no C1 O1 H2 117.5(5) . . . no C1 O1 H9 108.8 . . . no C1 O1 H13 144.5(5) . . . no C1 O1 C6 65.4(2) . . . ? C1 O1 H7 74.6 . . . no C1 O1 H4 69.6 . . . no C1 O1 C10 136.7(2) . . . ? C1 O1 C6 96.5(3) . . . ? C1 O1 H3 79.3(4) . . . no C1 O1 C3 108.44(13) . . . ? C1 O1 C12 121.7(2) . . . ? C1 O1 C2 18.69(12) . . . ? C1 O1 H8 63.5 . . . no C1 O1 C5 117.9(2) . . . ? C1 O1 C4 21.27(12) . . . ? C1 O1 H5 81.5 . . . no H5 O1 N2 114.5 . . . no H5 O1 N1 52.8 . . . no H5 O1 H6 20.1 . . . no H5 O1 H15 59.9 . . . no H5 O1 H10 104.9 . . . no H5 O1 H4 127.8 . . . no H5 O1 H2 157.7 . . . no H5 O1 H9 131.6 . . . no H5 O1 H13 75.6 . . . no H5 O1 C6 22.9 . . . no H5 O1 H7 33.7 . . . no H5 O1 H4 15.1 . . . no H5 O1 C10 81.0 . . . no H5 O1 C6 132.3 . . . no H5 O1 H3 136.5 . . . no H5 O1 C3 106.5 . . . no H5 O1 C12 60.6 . . . no H5 O1 C2 102.6 . . . no H5 O1 H8 33.5 . . . no H5 O1 C5 157.6 . . . no H5 O1 C4 63.4 . . . no H5 O1 H5 121.5 . . . no N2 O1 N1 63.08(8) . . . ? N2 O1 H6 115.2 . . . no N2 O1 H15 127.0(5) . . . no N2 O1 H10 91.6(4) . . . no N2 O1 H4 77.3 . . . no N2 O1 H2 87.0(5) . . . no N2 O1 H9 91.6 . . . no N2 O1 H13 155.8(5) . . . no N2 O1 C6 96.08(11) . . . ? N2 O1 H7 103.1 . . . no N2 O1 H4 99.4 . . . no N2 O1 C10 143.51(11) . . . ? N2 O1 C6 80.5(2) . . . ? N2 O1 H3 53.4(4) . . . no N2 O1 C3 93.22(13) . . . ? N2 O1 C12 131.34(11) . . . ? N2 O1 C2 12.01(7) . . . ? N2 O1 H8 93.1 . . . no N2 O1 C5 87.94(11) . . . ? N2 O1 C4 51.92(9) . . . ? N2 O1 H5 71.5 . . . no N1 O1 H6 53.0 . . . no N1 O1 H15 100.1(5) . . . no N1 O1 H10 116.9(4) . . . no N1 O1 H4 104.4 . . . no N1 O1 H2 149.5(5) . . . no N1 O1 H9 122.1 . . . no N1 O1 H13 117.6(5) . . . no N1 O1 C6 33.05(12) . . . ? N1 O1 H7 45.1 . . . no N1 O1 H4 38.7 . . . no N1 O1 C10 115.14(10) . . . ? N1 O1 C6 111.4(2) . . . ? N1 O1 H3 107.7(4) . . . no N1 O1 C3 119.93(7) . . . ? N1 O1 C12 103.2(1) . . . ? N1 O1 C2 51.10(6) . . . ? N1 O1 H8 33.1 . . . no N1 O1 C5 148.9(2) . . . ? N1 O1 C4 11.22(6) . . . ? N1 O1 H5 93.9 . . . no H6 O1 H15 76.6 . . . no H6 O1 H10 124.2 . . . no H6 O1 H4 107.7 . . . no H6 O1 H2 152.9 . . . no H6 O1 H9 112.4 . . . no H6 O1 H13 66.4 . . . no H6 O1 C6 20.6 . . . no H6 O1 H7 16.2 . . . no H6 O1 H4 27.3 . . . no H6 O1 C10 68.1 . . . no H6 O1 C6 112.2 . . . no H6 O1 H3 154.4 . . . no H6 O1 C3 125.4 . . . no H6 O1 C12 76.3 . . . no H6 O1 C2 103.5 . . . no H6 O1 H8 22.5 . . . no H6 O1 C5 148.9 . . . no H6 O1 C4 64.2 . . . no H6 O1 H5 101.9 . . . no H15 O1 H10 49.5(6) 4 4 4 no H15 O1 H4 151.9 4 4 4 no H15 O1 H2 103.1(7) 4 4 4 no H15 O1 H9 133.7 4 4 4 no H15 O1 H13 77.2(7) 4 4 4 no H15 O1 C6 81.4(5) 4 4 4 no H15 O1 H7 92.4 4 4 4 no H15 O1 H4 67.1 4 4 4 no H15 O1 C10 89.5(5) 4 4 4 no H15 O1 C6 146.0(5) 4 4 4 no H15 O1 H3 92.8(6) 4 4 4 no H15 O1 C3 49.9(5) 4 4 4 no H15 O1 C12 4.5(5) 4 4 4 no H15 O1 C2 123.7(5) 4 4 4 no H15 O1 H8 93.3 4 4 4 no H15 O1 C5 106.9(5) 4 4 4 no H15 O1 C4 105.6(5) 4 4 4 no H15 O1 H5 160.6 4 4 4 no H10 O1 H4 126.2 4 4 4 no H10 O1 H2 66.9(6) 4 4 4 no H10 O1 H9 114.8 4 4 4 no H10 O1 H13 107.5(6) 4 4 4 no H10 O1 C6 120.9(4) 4 4 4 no H10 O1 H7 138.5 4 4 4 no H10 O1 H4 105.4 4 4 4 no H10 O1 C10 117.3(4) 4 4 4 no H10 O1 C6 120.3(4) 4 4 4 no H10 O1 H3 44.0(6) 4 4 4 no H10 O1 C3 3.0(4) 4 4 4 no H10 O1 C12 51.1(4) 4 4 4 no H10 O1 C2 96.7(4) 4 4 4 no H10 O1 H8 133.7 4 4 4 no H10 O1 C5 72.3(4) 4 4 4 no H10 O1 C4 112.8(4) 4 4 4 no H10 O1 H5 133.5 4 4 4 no H4 O1 H2 60.1 8_556 8_556 8_556 no H4 O1 H9 18.6 8_556 8_556 8_556 no H4 O1 H13 79.4 8_556 8_556 8_556 no H4 O1 C6 112.6 8_556 8_556 8_556 no H4 O1 H7 95.1 8_556 8_556 8_556 no H4 O1 H4 128.2 8_556 8_556 8_556 no H4 O1 C10 67.8 8_556 8_556 8_556 no H4 O1 C6 7.0 8_556 8_556 8_556 no H4 O1 H3 92.7 8_556 8_556 8_556 no H4 O1 C3 124.1 8_556 8_556 8_556 no H4 O1 C12 147.5 8_556 8_556 8_556 no H4 O1 C2 83.0 8_556 8_556 8_556 no H4 O1 H8 99.7 8_556 8_556 8_556 no H4 O1 C5 55.0 8_556 8_556 8_556 no H4 O1 C4 100.9 8_556 8_556 8_556 no H4 O1 H5 10.5 8_556 8_556 8_556 no H2 O1 H9 48.3 8_556 8_556 8_556 no H2 O1 H13 87.0(7) 8_556 8_556 8_556 no H2 O1 C6 171.4(5) 8_556 8_556 8_556 no H2 O1 H7 150.9 8_556 8_556 8_556 no H2 O1 H4 170.3 8_556 8_556 8_556 no H2 O1 C10 84.8(5) 8_556 8_556 8_556 no H2 O1 C6 53.7(5) 8_556 8_556 8_556 no H2 O1 H3 51.9(6) 8_556 8_556 8_556 no H2 O1 C3 64.5(5) 8_556 8_556 8_556 no H2 O1 C12 101.3(5) 8_556 8_556 8_556 no H2 O1 C2 99.0(5) 8_556 8_556 8_556 no H2 O1 H8 159.3 8_556 8_556 8_556 no H2 O1 C5 5.5(5) 8_556 8_556 8_556 no H2 O1 C4 138.7(5) 8_556 8_556 8_556 no H2 O1 H5 69.2 8_556 8_556 8_556 no H9 O1 H13 67.2 8_556 8_556 8_556 no H9 O1 C6 123.4 8_556 8_556 8_556 no H9 O1 H7 103.6 8_556 8_556 8_556 no H9 O1 H4 137.9 8_556 8_556 8_556 no H9 O1 C10 57.2 8_556 8_556 8_556 no H9 O1 C6 12.4 8_556 8_556 8_556 no H9 O1 H3 91.9 8_556 8_556 8_556 no H9 O1 C3 112.2 8_556 8_556 8_556 no H9 O1 C12 129.5 8_556 8_556 8_556 no H9 O1 C2 99.2 8_556 8_556 8_556 no H9 O1 H8 111.1 8_556 8_556 8_556 no H9 O1 C5 42.8 8_556 8_556 8_556 no H9 O1 C4 119.4 8_556 8_556 8_556 no H9 O1 H5 28.8 8_556 8_556 8_556 no H13 O1 C6 87.0(5) 3_646 3_646 3_646 no H13 O1 H7 72.6 3_646 3_646 3_646 no H13 O1 H4 89.9 3_646 3_646 3_646 no H13 O1 C10 12.3(5) 3_646 3_646 3_646 no H13 O1 C6 77.0(5) 3_646 3_646 3_646 no H13 O1 H3 134.6(6) 3_646 3_646 3_646 no H13 O1 C3 105.2(5) 3_646 3_646 3_646 no H13 O1 C12 72.9(5) 3_646 3_646 3_646 no H13 O1 C2 155.5(5) 3_646 3_646 3_646 no H13 O1 H8 84.5 3_646 3_646 3_646 no H13 O1 C5 84.0(5) 3_646 3_646 3_646 no H13 O1 C4 127.9(5) 3_646 3_646 3_646 no H13 O1 H5 84.5 3_646 3_646 3_646 no C6 O1 H7 20.5 . . . no C6 O1 H4 15.6 . . . no C6 O1 C10 88.00(13) . . . ? C6 O1 C6 118.8(2) . . . ? C6 O1 H3 135.8(4) . . . no C6 O1 C3 123.17(11) . . . ? C6 O1 C12 82.70(8) . . . ? C6 O1 C2 84.13(13) . . . ? C6 O1 H8 12.9 . . . no C6 O1 C5 165.92(10) . . . ? C6 O1 C4 44.3(2) . . . ? C6 O1 H5 104.1 . . . no H7 O1 H4 34.4 . . . no H7 O1 C10 70.8 . . . no H7 O1 C6 100.5 . . . no H7 O1 H3 152.8 . . . no H7 O1 C3 140.1 . . . no H7 O1 C12 92.3 . . . no H7 O1 C2 92.2 . . . no H7 O1 H8 12.1 . . . no H7 O1 C5 145.5 . . . no H7 O1 C4 55.5 . . . no H7 O1 H5 88.0 . . . no H4 O1 C10 94.1 . . . no H4 O1 C6 134.3 . . . no H4 O1 H3 127.0 . . . no H4 O1 C3 107.6 . . . no H4 O1 C12 69.0 . . . no H4 O1 C2 87.6 . . . no H4 O1 H8 28.6 . . . no H4 O1 C5 172.4 . . . no H4 O1 C4 48.9 . . . no H4 O1 H5 119.7 . . . no C10 O1 C6 66.00(11) 3_646 3_646 3_646 ? C10 O1 H3 136.0(4) 3_646 3_646 3_646 no C10 O1 C3 114.71(9) 3_646 3_646 3_646 ? C10 O1 C12 85.15(8) 3_646 3_646 3_646 ? C10 O1 C2 144.01(11) 3_646 3_646 3_646 ? C10 O1 H8 82.9 3_646 3_646 3_646 no C10 O1 C5 80.86(11) 3_646 3_646 3_646 ? C10 O1 C4 124.16(10) 3_646 3_646 3_646 ? C10 O1 H5 72.4 3_646 3_646 3_646 no C6 O1 H3 89.8(4) 8_556 8_556 8_556 no C6 O1 C3 118.1(2) 8_556 8_556 8_556 ? C6 O1 C12 141.81(13) 8_556 8_556 8_556 ? C6 O1 C2 87.4(2) 8_556 8_556 8_556 ? C6 O1 H8 105.9 8_556 8_556 8_556 no C6 O1 C5 48.52(11) 8_556 8_556 8_556 ? C6 O1 C4 107.7(3) 8_556 8_556 8_556 ? C6 O1 H5 17.4 8_556 8_556 8_556 no H3 O1 C3 44.4(4) 4 4 4 no H3 O1 C12 95.0(4) 4 4 4 no H3 O1 C2 62.8(4) 4 4 4 no H3 O1 H8 140.7 4 4 4 no H3 O1 C5 56.5(4) 4 4 4 no H3 O1 C4 97.4(4) 4 4 4 no H3 O1 H5 95.6 4 4 4 no C3 O1 C12 51.3(1) 4 4 4 ? C3 O1 C2 98.79(10) 4 4 4 ? C3 O1 H8 136.1 4 4 4 no C3 O1 C5 69.9(1) 4 4 4 ? C3 O1 C4 115.81(6) 4 4 4 ? C3 O1 H5 131.8 4 4 4 no C12 O1 C2 128.21(12) 4 4 4 ? C12 O1 H8 94.1 4 4 4 no C12 O1 C5 104.75(8) 4 4 4 ? C12 O1 C4 109.2(2) 4 4 4 ? C12 O1 H5 156.1 4 4 4 no C2 O1 H8 81.7 . . . no C2 O1 C5 99.8(1) . . . ? C2 O1 C4 39.93(6) . . . ? C2 O1 H5 75.7 . . . no H8 O1 C5 153.8 . . . no H8 O1 C4 43.7 . . . no H8 O1 H5 91.2 . . . no C5 O1 C4 138.7(2) 8_556 8_556 8_556 ? C5 O1 H5 64.4 8_556 8_556 8_556 no C4 O1 H5 90.6 . . . no C4 N1 C1 121.8(2) . . . ? C4 N1 C6 121.2(2) . . . ? C4 N1 H8 99.8 . . . no C4 N1 H4 110.2 . . . no C4 N1 H5 144.2 . . . no C4 N1 H6 146.4 . . . no C4 N1 H7 123.9 . . . no C4 N1 H9 94.7 . . . no C4 N1 O1 149.8(2) . . . ? C4 N1 C3 30.85(13) . . . ? C4 N1 N2 91.5(2) . . . ? C4 N1 C5 32.17(13) . . . ? C4 N1 C2 62.1(2) . . . ? C4 N1 H2 47.8(6) . . . no C4 N1 H1 47.3(5) . . . no C4 N1 H10 22.2(3) . . . no C4 N1 H3 21.2(4) . . . no C4 N1 H11 71.3(5) . . . no C4 N1 H14 94.9(4) . . . no C1 N1 C6 117.0(2) . . . ? C1 N1 H8 132.9 . . . no C1 N1 H4 122.1 . . . no C1 N1 H5 90.6 . . . no C1 N1 H6 91.3 . . . no C1 N1 H7 107.7 . . . no C1 N1 H9 142.5 . . . no C1 N1 O1 28.1(2) . . . ? C1 N1 C3 90.9(2) . . . ? C1 N1 N2 30.28(13) . . . ? C1 N1 C5 153.9(2) . . . ? C1 N1 C2 59.71(13) . . . ? C1 N1 H2 156.5(5) . . . no C1 N1 H1 159.4(5) . . . no C1 N1 H10 99.6(4) . . . no C1 N1 H3 143.0(4) . . . no C1 N1 H11 84.5(5) . . . no C1 N1 H14 84.4(4) . . . no C6 N1 H8 30.6 . . . no C6 N1 H4 26.1 . . . no C6 N1 H5 30.7 . . . no C6 N1 H6 26.5 . . . no C6 N1 H7 27.3 . . . no C6 N1 H9 27.7 . . . no C6 N1 O1 89.0(2) . . . ? C6 N1 C3 152.0(2) . . . ? C6 N1 N2 147.2(2) . . . ? C6 N1 C5 89.0(2) . . . ? C6 N1 C2 176.2(1) . . . ? C6 N1 H2 77.3(5) . . . no C6 N1 H1 76.7(5) . . . no C6 N1 H10 143.4(4) . . . no C6 N1 H3 100.0(4) . . . no C6 N1 H11 115.4(5) . . . no C6 N1 H14 90.8(4) . . . no H8 N1 H4 49.1 . . . no H8 N1 H5 60.5 . . . no H8 N1 H6 47.5 . . . no H8 N1 H7 25.4 . . . no H8 N1 H9 32.4 . . . no H8 N1 O1 108.6 . . . no H8 N1 C3 127.1 . . . no H8 N1 N2 152.5 . . . no H8 N1 C5 70.5 . . . no H8 N1 C2 149.8 . . . no H8 N1 H2 69.0 . . . no H8 N1 H1 52.5 . . . no H8 N1 H10 119.8 . . . no H8 N1 H3 79.9 . . . no H8 N1 H11 133.2 . . . no H8 N1 H14 69.9 . . . no H4 N1 H5 34.0 . . . no H4 N1 H6 45.8 . . . no H4 N1 H7 53.3 . . . no H4 N1 H9 23.1 . . . no H4 N1 O1 96.4 . . . no H4 N1 C3 137.2 . . . no H4 N1 N2 147.5 . . . no H4 N1 C5 80.8 . . . no H4 N1 C2 156.7 . . . no H4 N1 H2 62.4 . . . no H4 N1 H1 77.3 . . . no H4 N1 H10 129.7 . . . no H4 N1 H3 91.4 . . . no H4 N1 H11 89.8 . . . no H4 N1 H14 116.2 . . . no H5 N1 H6 22.6 . . . no H5 N1 H7 46.4 . . . no H5 N1 H9 52.0 . . . no H5 N1 O1 63.3 . . . no H5 N1 C3 164.5 . . . no H5 N1 N2 120.1 . . . no H5 N1 C5 114.2 . . . no H5 N1 C2 147.5 . . . no H5 N1 H2 96.4 . . . no H5 N1 H1 106.1 . . . no H5 N1 H10 161.1 . . . no H5 N1 H3 125.0 . . . no H5 N1 H11 99.6 . . . no H5 N1 H14 104.1 . . . no H6 N1 H7 26.6 . . . no H6 N1 H9 54.2 . . . no H6 N1 O1 63.7 . . . no H6 N1 C3 172.5 . . . no H6 N1 N2 121.1 . . . no H6 N1 C5 114.7 . . . no H6 N1 C2 149.9 . . . no H6 N1 H2 103.6 . . . no H6 N1 H1 99.5 . . . no H6 N1 H10 167.2 . . . no H6 N1 H3 125.3 . . . no H6 N1 H11 122.2 . . . no H6 N1 H14 81.6 . . . no H7 N1 H9 48.0 . . . no H7 N1 O1 83.4 . . . no H7 N1 C3 146.3 . . . no H7 N1 N2 132.3 . . . no H7 N1 C5 95.9 . . . no H7 N1 C2 149.9 . . . no H7 N1 H2 93.1 . . . no H7 N1 H1 77.1 . . . no H7 N1 H10 141.1 . . . no H7 N1 H3 105.0 . . . no H7 N1 H11 142.4 . . . no H7 N1 H14 63.8 . . . no H9 N1 O1 114.8 . . . no H9 N1 C3 125.2 . . . no H9 N1 N2 170.6 . . . no H9 N1 C5 62.8 . . . no H9 N1 C2 156.0 . . . no H9 N1 H2 49.5 . . . no H9 N1 H1 55.1 . . . no H9 N1 H10 116.6 . . . no H9 N1 H3 73.9 . . . no H9 N1 H11 101.1 . . . no H9 N1 H14 102.1 . . . no O1 N1 C3 118.97(10) . . . ? O1 N1 N2 58.3(2) . . . ? O1 N1 C5 176.97(11) . . . ? O1 N1 C2 87.8(2) . . . ? O1 N1 H2 154.8(6) . . . no O1 N1 H1 159.4(5) . . . no O1 N1 H10 127.6(3) . . . no O1 N1 H3 171.0(4) . . . no O1 N1 H11 95.5(5) . . . no O1 N1 H14 85.5(4) . . . no C3 N1 N2 60.7(2) . . . ? C3 N1 C5 63.02(10) . . . ? C3 N1 C2 31.26(13) . . . ? C3 N1 H2 76.6(5) . . . no C3 N1 H1 76.3(5) . . . no C3 N1 H10 8.7(3) . . . no C3 N1 H3 52.1(4) . . . no C3 N1 H11 65.1(5) . . . no C3 N1 H14 91.5(4) . . . no N2 N1 C5 123.7(2) . . . ? N2 N1 C2 29.45(7) . . . ? N2 N1 H2 133.8(5) . . . no N2 N1 H1 133.5(5) . . . no N2 N1 H10 69.4(4) . . . no N2 N1 H3 112.7(4) . . . no N2 N1 H11 74.3(5) . . . no N2 N1 H14 84.3(3) . . . no C5 N1 C2 94.3(2) . . . ? C5 N1 H2 22.2(5) . . . no C5 N1 H1 21.1(5) . . . no C5 N1 H10 54.3(3) . . . no C5 N1 H3 11.0(4) . . . no C5 N1 H11 83.3(5) . . . no C5 N1 H14 96.8(4) . . . no C2 N1 H2 106.5(5) . . . no C2 N1 H1 105.9(5) . . . no C2 N1 H10 39.9(3) . . . no C2 N1 H3 83.3(4) . . . no C2 N1 H11 67.0(5) . . . no C2 N1 H14 86.9(4) . . . no H2 N1 H1 35.4(7) . . . no H2 N1 H10 68.3(6) . . . no H2 N1 H3 30.5(6) . . . no H2 N1 H11 72.3(7) . . . no H2 N1 H14 115.3(6) . . . no H1 N1 H10 68.1(6) . . . no H1 N1 H3 28.1(6) . . . no H1 N1 H11 104.1(8) . . . no H1 N1 H14 79.9(6) . . . no H10 N1 H3 43.4(5) . . . no H10 N1 H11 65.9(6) . . . no H10 N1 H14 92.8(5) . . . no H3 N1 H11 80.1(6) . . . no H3 N1 H14 95.0(5) . . . no H11 N1 H14 153.8(6) 8_456 8_456 8_456 no C2 N2 C1 119.7(3) . . . ? C2 N2 O1 147.1(2) . . . ? C2 N2 N1 88.6(2) . . . ? C2 N2 C3 29.93(12) . . . ? C2 N2 C7 34.0(1) . . . ? C2 N2 H11 86.6(8) . . . no C2 N2 H3 119.0(5) . . . no C2 N2 C8 64.3(2) . . . ? C2 N2 C4 59.2(2) . . . ? C2 N2 H4 133.5 . . . no C2 N2 H10 21.8(3) . . . no C2 N2 H2 163.2(5) . . . no C2 N2 H10 138.2(3) . . . no C2 N2 H9 145.2 . . . no C2 N2 H11 72.1(5) . . . no C2 N2 H5 115.7 . . . no C1 N2 O1 27.4(1) . . . ? C1 N2 N1 31.20(12) . . . ? C1 N2 C3 89.8(2) . . . ? C1 N2 C7 153.7(2) . . . ? C1 N2 H11 153.6(7) . . . no C1 N2 H3 106.7(5) . . . no C1 N2 C8 175.8(2) . . . ? C1 N2 C4 60.54(13) . . . ? C1 N2 H4 69.0 . . . no C1 N2 H10 98.0(4) . . . no C1 N2 H2 77.0(5) . . . no C1 N2 H10 63.7(3) . . . no C1 N2 H9 66.5 . . . no C1 N2 H11 77.2(5) . . . no C1 N2 H5 80.0 . . . no O1 N2 N1 58.6(2) . . . ? O1 N2 C3 117.17(11) . . . ? O1 N2 C7 178.60(10) . . . ? O1 N2 H11 126.3(7) . . . no O1 N2 H3 84.9(5) . . . no O1 N2 C8 148.7(2) . . . ? O1 N2 C4 87.91(10) . . . ? O1 N2 H4 54.9 . . . no O1 N2 H10 125.3(3) . . . no O1 N2 H2 49.7(4) . . . no O1 N2 H10 46.8(3) . . . no O1 N2 H9 47.7 . . . no O1 N2 H11 90.5(5) . . . no O1 N2 H5 71.3 . . . no N1 N2 C3 58.7(2) . . . ? N1 N2 C7 122.5(2) . . . ? N1 N2 H11 174.2(7) . . . no N1 N2 H3 129.4(5) . . . no N1 N2 C8 152.70(11) . . . ? N1 N2 C4 29.37(9) . . . ? N1 N2 H4 88.8 . . . no N1 N2 H10 66.8(4) . . . no N1 N2 H2 108.0(5) . . . no N1 N2 H10 87.2(3) . . . no N1 N2 H9 90.9 . . . no N1 N2 H11 65.5(5) . . . no N1 N2 H5 92.1 . . . no C3 N2 C7 63.88(10) . . . ? C3 N2 H11 116.5(7) . . . no C3 N2 H3 136.1(5) . . . no C3 N2 C8 94.2(2) . . . ? C3 N2 C4 29.30(12) . . . ? C3 N2 H4 126.1 . . . no C3 N2 H10 8.2(3) . . . no C3 N2 H2 166.6(4) . . . no C3 N2 H10 127.0(3) . . . no C3 N2 H9 135.9 . . . no C3 N2 H11 61.2(5) . . . no C3 N2 H5 113.7 . . . no C7 N2 H11 52.7(7) . . . no C7 N2 H3 93.7(5) . . . no C7 N2 C8 30.31(13) . . . ? C7 N2 C4 93.16(11) . . . ? C7 N2 H4 125.5 . . . no C7 N2 H10 55.7(3) . . . no C7 N2 H2 129.3(4) . . . no C7 N2 H10 131.9(3) . . . no C7 N2 H9 132.4 . . . no C7 N2 H11 89.3(5) . . . no C7 N2 H5 109.3 . . . no H11 N2 H3 56.2(9) . . . no H11 N2 C8 22.4(7) . . . no H11 N2 C4 145.7(7) . . . no H11 N2 H4 92.1 . . . no H11 N2 H10 108.4(8) . . . no H11 N2 H2 76.6(8) . . . no H11 N2 H10 98.6(8) . . . no H11 N2 H9 91.1 . . . no H11 N2 H11 116.0(9) . . . no H11 N2 H5 87.0 . . . no H3 N2 C8 71.1(5) 4 4 4 no H3 N2 C4 141.1(5) 4 4 4 no H3 N2 H4 97.7 4 4 4 no H3 N2 H10 131.9(5) 4 4 4 no H3 N2 H2 52.3(6) 4 4 4 no H3 N2 H10 43.5(5) 4 4 4 no H3 N2 H9 87.5 4 4 4 no H3 N2 H11 82.8(7) 4 4 4 no H3 N2 H5 109.1 4 4 4 no C8 N2 C4 123.42(11) . . . ? C8 N2 H4 107.5 . . . no C8 N2 H10 86.0(4) . . . no C8 N2 H2 99.0(5) . . . no C8 N2 H10 114.5(3) . . . no C8 N2 H9 109.6 . . . no C8 N2 H11 105.7(5) . . . no C8 N2 H5 97.2 . . . no C4 N2 H4 109.0 . . . no C4 N2 H10 37.5(3) . . . no C4 N2 H2 137.4(5) . . . no C4 N2 H10 108.6(3) . . . no C4 N2 H9 114.9 . . . no C4 N2 H11 59.1(5) . . . no C4 N2 H5 104.5 . . . no H4 N2 H10 129.8 8_556 8_556 8_556 no H4 N2 H2 46.9 8_556 8_556 8_556 no H4 N2 H10 87.9 8_556 8_556 8_556 no H4 N2 H9 11.8 8_556 8_556 8_556 no H4 N2 H11 145.0 8_556 8_556 8_556 no H4 N2 H5 18.2 8_556 8_556 8_556 no H10 N2 H2 174.7(5) . . . no H10 N2 H10 130.82(7) . . . no H10 N2 H9 140.6 . . . no H10 N2 H11 63.0(6) . . . no H10 N2 H5 115.5 . . . no H2 N2 H10 48.5(5) 8_556 8_556 8_556 no H2 N2 H9 35.7 8_556 8_556 8_556 no H2 N2 H11 116.9(6) 8_556 8_556 8_556 no H2 N2 H5 62.3 8_556 8_556 8_556 no H10 N2 H9 76.5 4 4 4 no H10 N2 H11 68.3(6) 4 4 4 no H10 N2 H5 106.0 4 4 4 no H9 N2 H11 137.8 8_556 8_556 8_556 no H9 N2 H5 29.5 8_556 8_556 8_556 no H11 N2 H5 156.6 8_456 8_456 8_456 no O1 C1 N2 122.0(3) . . . ? O1 C1 N1 119.5(3) . . . ? O1 C1 C2 151.6(2) . . . ? O1 C1 C4 148.1(2) . . . ? O1 C1 C6 87.3(3) . . . ? O1 C1 H5 65.8 . . . no O1 C1 H6 65.6 . . . no O1 C1 C3 176.9(2) . . . ? O1 C1 H4 63.3 . . . no O1 C1 H7 80.6 . . . no O1 C1 H4 87.8 . . . no O1 C1 H10 51.5(3) . . . no O1 C1 H8 95.9 . . . no O1 C1 H9 49.8 . . . no O1 C1 H15 42.9(4) . . . no O1 C1 H2 43.1(4) . . . no O1 C1 H9 97.4 . . . no O1 C1 H3 79.9(4) . . . no O1 C1 H11 118.1(5) . . . no O1 C1 H5 78.7 . . . no N2 C1 N1 118.5(2) . . . ? N2 C1 C2 29.6(1) . . . ? N2 C1 C4 89.9(2) . . . ? N2 C1 C6 150.6(2) . . . ? N2 C1 H5 167.6 . . . no N2 C1 H6 168.9 . . . no N2 C1 C3 60.3(2) . . . ? N2 C1 H4 84.0 . . . no N2 C1 H7 149.7 . . . no N2 C1 H4 147.4 . . . no N2 C1 H10 92.8(4) . . . no N2 C1 H8 139.0 . . . no N2 C1 H9 90.4 . . . no N2 C1 H15 130.7(4) . . . no N2 C1 H2 79.1(4) . . . no N2 C1 H9 140.4 . . . no N2 C1 H3 50.7(4) . . . no N2 C1 H11 80.4(5) . . . no N2 C1 H5 77.9 . . . no N1 C1 C2 88.9(2) . . . ? N1 C1 C4 28.6(1) . . . ? N1 C1 C6 32.24(12) . . . ? N1 C1 H5 54.8 . . . no N1 C1 H6 54.5 . . . no N1 C1 C3 58.3(2) . . . ? N1 C1 H4 124.5 . . . no N1 C1 H7 44.0 . . . no N1 C1 H4 34.6 . . . no N1 C1 H10 126.9(4) . . . no N1 C1 H8 28.0 . . . no N1 C1 H9 131.0 . . . no N1 C1 H15 95.5(4) . . . no N1 C1 H2 161.7(4) . . . no N1 C1 H9 22.5 . . . no N1 C1 H3 146.8(4) . . . no N1 C1 H11 72.0(5) . . . no N1 C1 H5 114.2 . . . no C2 C1 C4 60.33(10) . . . ? C2 C1 C6 121.1(2) . . . ? C2 C1 H5 141.5 . . . no C2 C1 H6 142.5 . . . no C2 C1 C3 30.67(10) . . . ? C2 C1 H4 102.6 . . . no C2 C1 H7 126.0 . . . no C2 C1 H4 119.3 . . . no C2 C1 H10 112.1(3) . . . no C2 C1 H8 111.7 . . . no C2 C1 H9 113.1 . . . no C2 C1 H15 141.3(4) . . . no C2 C1 H2 108.7(4) . . . no C2 C1 H9 110.9 . . . no C2 C1 H3 74.8(4) . . . no C2 C1 H11 67.4(5) . . . no C2 C1 H5 90.8 . . . no C4 C1 C6 60.9(2) . . . ? C4 C1 H5 82.5 . . . no C4 C1 H6 83.0 . . . no C4 C1 C3 29.67(8) . . . ? C4 C1 H4 127.8 . . . no C4 C1 H7 70.3 . . . no C4 C1 H4 60.9 . . . no C4 C1 H10 133.4(3) . . . no C4 C1 H8 54.2 . . . no C4 C1 H9 140.5 . . . no C4 C1 H15 116.4(4) . . . no C4 C1 H2 168.6(4) . . . no C4 C1 H9 50.7 . . . no C4 C1 H3 126.2(4) . . . no C4 C1 H11 62.0(5) . . . no C4 C1 H5 112.4 . . . no C6 C1 H5 25.0 . . . no C6 C1 H6 22.7 . . . no C6 C1 C3 90.5(2) . . . ? C6 C1 H4 110.6 . . . no C6 C1 H7 20.6 . . . no C6 C1 H4 16.3 . . . no C6 C1 H10 109.2(4) . . . no C6 C1 H8 16.6 . . . no C6 C1 H9 109.8 . . . no C6 C1 H15 71.3(4) . . . no C6 C1 H2 129.8(4) . . . no C6 C1 H9 11.8 . . . no C6 C1 H3 150.0(4) . . . no C6 C1 H11 87.7(5) . . . no C6 C1 H5 108.8 . . . no H5 C1 H6 18.4 . . . no H5 C1 C3 111.6 . . . no H5 C1 H4 108.5 . . . no H5 C1 H7 34.6 . . . no H5 C1 H4 22.2 . . . no H5 C1 H10 85.3 . . . no H5 C1 H8 40.2 . . . no H5 C1 H9 101.7 . . . no H5 C1 H15 46.9 . . . no H5 C1 H2 108.8 . . . no H5 C1 H9 32.4 . . . no H5 C1 H3 127.6 . . . no H5 C1 H11 87.3 . . . no H5 C1 H5 114.1 . . . no H6 C1 C3 112.5 . . . no H6 C1 H4 93.6 . . . no H6 C1 H7 19.2 . . . no H6 C1 H4 31.6 . . . no H6 C1 H10 98.3 . . . no H6 C1 H8 31.1 . . . no H6 C1 H9 89.7 . . . no H6 C1 H15 60.4 . . . no H6 C1 H2 107.3 . . . no H6 C1 H9 34.2 . . . no H6 C1 H3 140.2 . . . no H6 C1 H11 103.6 . . . no H6 C1 H5 96.8 . . . no C3 C1 H4 119.6 . . . no C3 C1 H7 98.1 . . . no C3 C1 H4 89.5 . . . no C3 C1 H10 127.5(3) . . . no C3 C1 H8 82.6 . . . no C3 C1 H9 133.2 . . . no C3 C1 H15 134.2(4) . . . no C3 C1 H2 139.4(4) . . . no C3 C1 H9 80.2 . . . no C3 C1 H3 101.0(4) . . . no C3 C1 H11 59.6(5) . . . no C3 C1 H5 104.1 . . . no H4 C1 H7 90.3 8_556 8_556 8_556 no H4 C1 H4 124.6 8_556 8_556 8_556 no H4 C1 H10 98.7 8_556 8_556 8_556 no H4 C1 H8 102.0 8_556 8_556 8_556 no H4 C1 H9 14.0 8_556 8_556 8_556 no H4 C1 H15 106.2 8_556 8_556 8_556 no H4 C1 H2 48.2 8_556 8_556 8_556 no H4 C1 H9 120.7 8_556 8_556 8_556 no H4 C1 H3 87.7 8_556 8_556 8_556 no H4 C1 H11 161.7 8_556 8_556 8_556 no H4 C1 H5 16.1 8_556 8_556 8_556 no H7 C1 H4 36.4 . . . no H7 C1 H10 117.4 . . . no H7 C1 H8 16.2 . . . no H7 C1 H9 91.0 . . . no H7 C1 H15 79.5 . . . no H7 C1 H2 118.1 . . . no H7 C1 H9 30.6 . . . no H7 C1 H3 159.0 . . . no H7 C1 H11 108.0 . . . no H7 C1 H5 88.4 . . . no H4 C1 H10 97.2 . . . no H4 C1 H8 31.5 . . . no H4 C1 H9 121.2 . . . no H4 C1 H15 61.6 . . . no H4 C1 H2 130.5 . . . no H4 C1 H9 14.0 . . . no H4 C1 H3 134.9 . . . no H4 C1 H11 73.2 . . . no H4 C1 H5 124.8 . . . no H10 C1 H8 125.4 4 4 4 no H10 C1 H9 86.0 4 4 4 no H10 C1 H15 38.5(5) 4 4 4 no H10 C1 H2 51.5(5) 4 4 4 no H10 C1 H9 111.1 4 4 4 no H10 C1 H3 42.6(5) 4 4 4 no H10 C1 H11 72.7(6) 4 4 4 no H10 C1 H5 113.6 4 4 4 no H8 C1 H9 105.0 . . . no H8 C1 H15 87.1 . . . no H8 C1 H2 134.4 . . . no H8 C1 H9 20.2 . . . no H8 C1 H3 166.4 . . . no H8 C1 H11 96.1 . . . no H8 C1 H5 96.7 . . . no H9 C1 H15 92.6 8_556 8_556 8_556 no H9 C1 H2 37.6 8_556 8_556 8_556 no H9 C1 H9 121.2 8_556 8_556 8_556 no H9 C1 H3 82.2 8_556 8_556 8_556 no H9 C1 H11 156.2 8_556 8_556 8_556 no H9 C1 H5 30.0 8_556 8_556 8_556 no H15 C1 H2 74.0(5) 4 4 4 no H15 C1 H9 75.4 4 4 4 no H15 C1 H3 81.0(5) 4 4 4 no H15 C1 H11 77.5(6) 4 4 4 no H15 C1 H5 121.4 4 4 4 no H2 C1 H9 140.4 8_556 8_556 8_556 no H2 C1 H3 47.9(6) 8_556 8_556 8_556 no H2 C1 H11 118.7(6) 8_556 8_556 8_556 no H2 C1 H5 62.2 8_556 8_556 8_556 no H9 C1 H3 147.0 . . . no H9 C1 H11 77.6 . . . no H9 C1 H5 116.7 . . . no H3 C1 H11 75.0(6) 4 4 4 no H3 C1 H5 95.2 4 4 4 no H11 C1 H5 157.7 8_456 8_456 8_456 no N2 C2 C3 121.9(3) . . . ? N2 C2 C7 116.2(3) . . . ? N2 C2 H10 144.4(5) . . . no N2 C2 C1 30.63(13) . . . ? N2 C2 C4 92.3(3) . . . ? N2 C2 C8 87.1(3) . . . ? N2 C2 C12 144.1(2) . . . ? N2 C2 H15 165.4(5) . . . no N2 C2 H11 63.7(7) . . . no N2 C2 N1 62.0(2) . . . ? N2 C2 H11 86.0(5) . . . no N2 C2 H12 94.4(5) . . . no N2 C2 O1 20.90(11) . . . ? N2 C2 H3 42.1(4) . . . no C3 C2 C7 121.9(2) . . . ? C3 C2 H10 22.5(5) . . . no C3 C2 C1 91.2(2) . . . ? C3 C2 C4 29.6(1) . . . ? C3 C2 C8 151.0(2) . . . ? C3 C2 C12 94.0(2) . . . ? C3 C2 H15 72.7(5) . . . no C3 C2 H11 174.2(7) . . . no C3 C2 N1 59.9(1) . . . ? C3 C2 H11 69.6(5) . . . no C3 C2 H12 99.0(4) . . . no C3 C2 O1 101.0(2) . . . ? C3 C2 H3 141.7(4) . . . no C7 C2 H10 99.4(5) . . . no C7 C2 C1 146.8(2) . . . ? C7 C2 C4 151.5(2) . . . ? C7 C2 C8 29.14(13) . . . ? C7 C2 C12 27.9(2) . . . ? C7 C2 H15 49.2(5) . . . no C7 C2 H11 52.5(6) . . . no C7 C2 N1 177.6(2) . . . ? C7 C2 H11 116.0(5) . . . no C7 C2 H12 76.0(5) . . . no C7 C2 O1 137.1(2) . . . ? C7 C2 H3 84.9(4) . . . no H10 C2 C1 113.7(5) . . . no H10 C2 C4 52.1(5) . . . no H10 C2 C8 128.6(5) . . . no H10 C2 C12 71.5(5) . . . no H10 C2 H15 50.3(7) . . . no H10 C2 H11 151.9(8) . . . no H10 C2 N1 82.4(5) . . . no H10 C2 H11 77.3(7) . . . no H10 C2 H12 93.4(6) . . . no H10 C2 O1 123.5(5) . . . no H10 C2 H3 150.0(6) . . . no C1 C2 C4 61.6(2) . . . ? C1 C2 C8 117.7(2) . . . ? C1 C2 C12 174.70(13) . . . ? C1 C2 H15 164.0(5) . . . no C1 C2 H11 94.4(7) . . . no C1 C2 N1 31.37(12) . . . ? C1 C2 H11 73.2(5) . . . no C1 C2 H12 100.8(5) . . . no C1 C2 O1 9.76(7) . . . ? C1 C2 H3 66.4(4) . . . no C4 C2 C8 177.56(12) . . . ? C4 C2 C12 123.6(2) . . . ? C4 C2 H15 102.3(6) . . . no C4 C2 H11 155.8(6) . . . no C4 C2 N1 30.29(7) . . . ? C4 C2 H11 64.4(5) . . . no C4 C2 H12 104.5(5) . . . no C4 C2 O1 71.4(2) . . . ? C4 C2 H3 120.2(4) . . . no C8 C2 C12 57.0(2) . . . ? C8 C2 H15 78.3(6) . . . no C8 C2 H11 23.3(6) . . . no C8 C2 N1 148.9(1) . . . ? C8 C2 H11 117.8(5) . . . no C8 C2 H12 77.9(5) . . . no C8 C2 O1 108.0(2) . . . ? C8 C2 H3 60.6(4) . . . no C12 C2 H15 21.3(5) . . . no C12 C2 H11 80.4(6) . . . no C12 C2 N1 153.9(2) . . . ? C12 C2 H11 108.3(5) . . . no C12 C2 H12 78.0(5) . . . no C12 C2 O1 164.94(12) . . . ? C12 C2 H3 108.9(4) . . . no H15 C2 H11 101.6(8) . . . no H15 C2 N1 132.6(5) . . . no H15 C2 H11 100.6(7) . . . no H15 C2 H12 82.5(7) . . . no H15 C2 O1 173.7(5) . . . no H15 C2 H3 127.0(6) . . . no H11 C2 N1 125.6(7) . . . no H11 C2 H11 113.5(5) . . . no H11 C2 H12 81.4(7) . . . no H11 C2 O1 84.6(7) . . . no H11 C2 H3 43.0(7) . . . no N1 C2 H11 65.8(5) . . . no N1 C2 H12 105.5(5) . . . no N1 C2 O1 41.1(1) . . . ? N1 C2 H3 94.2(4) . . . no H11 C2 H12 41.4(7) 8_456 8_456 8_456 no H11 C2 O1 76.3(5) 8_456 8_456 8_456 no H11 C2 H3 74.2(7) 8_456 8_456 8_456 no H12 C2 O1 98.3(5) 8_456 8_456 8_456 no H12 C2 H3 58.6(6) 8_456 8_456 8_456 no O1 C2 H3 57.8(4) . . . no H10 C3 C4 118.1(11) . . . no H10 C3 C2 122.2(11) . . . no H10 C3 N1 149.0(11) . . . no H10 C3 N2 150.4(11) . . . no H10 C3 C5 88.1(11) . . . no H10 C3 C7 92.2(11) . . . no H10 C3 H3 66.7(12) . . . no H10 C3 H15 45.6(12) . . . no H10 C3 C1 178.3(11) . . . no H10 C3 C12 64.4(11) . . . no H10 C3 H2 92.9(12) . . . no H10 C3 H1 92.9(11) . . . no H10 C3 H11 106.1(12) . . . no H10 C3 H2 51.2(11) . . . no H10 C3 O1 8.2(10) . . . no C4 C3 C2 119.7(2) . . . ? C4 C3 N1 30.9(2) . . . ? C4 C3 N2 91.6(2) . . . ? C4 C3 C5 30.00(13) . . . ? C4 C3 C7 149.7(2) . . . ? C4 C3 H3 51.5(6) . . . no C4 C3 H15 163.4(6) . . . no C4 C3 C1 61.7(2) . . . ? C4 C3 C12 177.0(2) . . . ? C4 C3 H2 29.0(4) . . . no C4 C3 H1 29.2(4) . . . no C4 C3 H11 78.1(5) . . . no C4 C3 H2 86.5(5) . . . no C4 C3 O1 118.1(2) . . . ? C2 C3 N1 88.8(2) . . . ? C2 C3 N2 28.2(2) . . . ? C2 C3 C5 149.7(2) . . . ? C2 C3 C7 30.0(1) . . . ? C2 C3 H3 170.6(6) . . . no C2 C3 H15 76.6(5) . . . no C2 C3 C1 58.1(2) . . . ? C2 C3 C12 57.8(2) . . . ? C2 C3 H2 142.3(4) . . . no C2 C3 H1 141.9(4) . . . no C2 C3 H11 86.0(5) . . . no C2 C3 H2 132.9(4) . . . no C2 C3 O1 121.5(2) . . . ? N1 C3 N2 60.64(9) . . . ? N1 C3 C5 60.9(2) . . . ? N1 C3 C7 118.8(2) . . . ? N1 C3 H3 82.4(6) . . . no N1 C3 H15 165.3(5) . . . no N1 C3 C1 30.78(9) . . . ? N1 C3 C12 146.6(2) . . . ? N1 C3 H2 57.2(4) . . . no N1 C3 H1 57.6(4) . . . no N1 C3 H11 73.1(5) . . . no N1 C3 H2 108.8(5) . . . no N1 C3 O1 148.21(11) . . . ? N2 C3 C5 121.6(2) . . . ? N2 C3 C7 58.2(2) . . . ? N2 C3 H3 142.9(6) . . . no N2 C3 H15 104.8(5) . . . no N2 C3 C1 29.88(8) . . . ? N2 C3 C12 86.0(2) . . . ? N2 C3 H2 115.4(4) . . . no N2 C3 H1 115.9(4) . . . no N2 C3 H11 77.8(5) . . . no N2 C3 H2 137.4(4) . . . no N2 C3 O1 148.79(11) . . . ? C5 C3 C7 177.80(12) . . . ? C5 C3 H3 21.5(5) . . . no C5 C3 H15 133.5(5) . . . no C5 C3 C1 91.7(2) . . . ? C5 C3 C12 152.38(13) . . . ? C5 C3 H2 16.5(4) . . . no C5 C3 H1 15.5(4) . . . no C5 C3 H11 86.3(5) . . . no C5 C3 H2 65.4(4) . . . no C5 C3 O1 88.6(2) . . . ? C7 C3 H3 158.5(6) . . . no C7 C3 H15 46.6(5) . . . no C7 C3 C1 88.1(2) . . . ? C7 C3 C12 27.79(8) . . . ? C7 C3 H2 165.5(4) . . . no C7 C3 H1 162.3(5) . . . no C7 C3 H11 95.7(5) . . . no C7 C3 H2 116.4(4) . . . no C7 C3 O1 92.0(2) . . . ? H3 C3 H15 112.0(8) . . . no H3 C3 C1 113.1(6) . . . no H3 C3 C12 130.9(6) . . . no H3 C3 H2 31.5(6) . . . no H3 C3 H1 28.9(6) . . . no H3 C3 H11 94.3(7) . . . no H3 C3 H2 54.0(7) . . . no H3 C3 O1 67.7(6) . . . no H15 C3 C1 134.7(5) . . . no H15 C3 C12 18.9(5) . . . no H15 C3 H2 137.2(7) . . . no H15 C3 H1 135.2(6) . . . no H15 C3 H11 107.2(7) . . . no H15 C3 H2 83.0(7) . . . no H15 C3 O1 46.3(5) . . . no C1 C3 C12 115.9(2) . . . ? C1 C3 H2 86.4(5) . . . no C1 C3 H1 87.4(4) . . . no C1 C3 H11 72.2(5) . . . no C1 C3 H2 127.3(5) . . . no C1 C3 O1 170.11(9) . . . ? C12 C3 H2 154.0(4) . . . no C12 C3 H1 151.8(4) . . . no C12 C3 H11 103.0(5) . . . no C12 C3 H2 96.5(4) . . . no C12 C3 O1 64.6(2) . . . ? H2 C3 H1 30.5(6) . . . no H2 C3 H11 69.8(7) . . . no H2 C3 H2 57.9(7) . . . no H2 C3 O1 91.1(4) . . . no H1 C3 H11 99.1(7) . . . no H1 C3 H2 79.6(6) . . . no H1 C3 O1 95.3(4) . . . no H11 C3 H2 60.1(6) 8_456 8_456 8_456 no H11 C3 O1 97.9(5) 8_456 8_456 8_456 no H2 C3 O1 44.5(5) 5_556 5_556 5_556 no C3 C4 N1 118.2(3) . . . ? C3 C4 C5 123.0(2) . . . ? C3 C4 H10 24.5(5) . . . no C3 C4 H3 97.0(7) . . . no C3 C4 H2 132.3(6) . . . no C3 C4 H1 132.1(7) . . . no C3 C4 C2 30.63(13) . . . ? C3 C4 C1 88.6(2) . . . ? C3 C4 C6 148.8(2) . . . ? C3 C4 H9 169.7 . . . no C3 C4 H8 156.1 . . . no C3 C4 N2 59.1(1) . . . ? C3 C4 H4 152.8 . . . no C3 C4 H7 143.5 . . . no C3 C4 H11 77.2(5) . . . no C3 C4 H5 136.7 . . . no C3 C4 H6 137.8 . . . no C3 C4 H2 70.4(4) . . . no C3 C4 O1 99.3(2) . . . ? C3 C4 H3 89.7(4) . . . no N1 C4 C5 118.8(3) . . . ? N1 C4 H10 142.7(5) . . . no N1 C4 H3 144.7(7) . . . no N1 C4 H2 103.0(7) . . . no N1 C4 H1 103.7(7) . . . no N1 C4 C2 87.6(2) . . . ? N1 C4 C1 29.61(11) . . . ? N1 C4 C6 30.61(12) . . . ? N1 C4 H9 53.5 . . . no N1 C4 H8 49.3 . . . no N1 C4 N2 59.1(2) . . . ? N1 C4 H4 42.6 . . . no N1 C4 H7 34.3 . . . no N1 C4 H11 84.8(5) . . . no N1 C4 H5 21.5 . . . no N1 C4 H6 20.3 . . . no N1 C4 H2 140.0(4) . . . no N1 C4 O1 19.02(9) . . . ? N1 C4 H3 114.2(5) . . . no C5 C4 H10 98.5(5) . . . no C5 C4 H3 26.0(6) . . . no C5 C4 H2 28.2(6) . . . no C5 C4 H1 26.5(6) . . . no C5 C4 C2 153.6(2) . . . ? C5 C4 C1 148.4(2) . . . ? C5 C4 C6 88.2(2) . . . ? C5 C4 H9 65.7 . . . no C5 C4 H8 73.1 . . . no C5 C4 N2 177.8(2) . . . ? C5 C4 H4 79.5 . . . no C5 C4 H7 89.2 . . . no C5 C4 H11 108.1(5) . . . no C5 C4 H5 99.4 . . . no C5 C4 H6 99.0 . . . no C5 C4 H2 66.9(4) . . . no C5 C4 O1 137.7(2) . . . ? C5 C4 H3 67.6(4) . . . no H10 C4 H3 72.5(9) . . . no H10 C4 H2 110.7(8) . . . no H10 C4 H1 110.6(8) . . . no H10 C4 C2 55.1(5) . . . no H10 C4 C1 113.1(5) . . . no H10 C4 C6 173.3(5) . . . no H10 C4 H9 162.8 . . . no H10 C4 H8 159.7 . . . no H10 C4 N2 83.7(5) . . . no H10 C4 H4 162.8 . . . no H10 C4 H7 160.7 . . . no H10 C4 H11 83.3(7) . . . no H10 C4 H5 159.5 . . . no H10 C4 H6 162.1 . . . no H10 C4 H2 53.4(6) . . . no H10 C4 O1 123.7(5) . . . no H10 C4 H3 78.3(6) . . . no H3 C4 H2 47.4(8) . . . no H3 C4 H1 43.8(9) . . . no H3 C4 C2 127.5(7) . . . no H3 C4 C1 174.2(7) . . . no H3 C4 C6 114.1(7) . . . no H3 C4 H9 91.7 . . . no H3 C4 H8 97.0 . . . no H3 C4 N2 156.0(7) . . . no H3 C4 H4 104.9 . . . no H3 C4 H7 113.1 . . . no H3 C4 H11 106.6(8) . . . no H3 C4 H5 125.3 . . . no H3 C4 H6 124.6 . . . no H3 C4 H2 51.9(8) . . . no H3 C4 O1 163.7(7) . . . no H3 C4 H3 65.0(9) . . . no H2 C4 H1 47.2(9) . . . no H2 C4 C2 154.0(6) . . . no H2 C4 C1 128.7(7) . . . no H2 C4 C6 75.4(6) . . . no H2 C4 H9 52.1 . . . no H2 C4 H8 70.6 . . . no H2 C4 N2 151.2(7) . . . no H2 C4 H4 60.3 . . . no H2 C4 H7 84.2 . . . no H2 C4 H11 84.1(8) . . . no H2 C4 H5 81.4 . . . no H2 C4 H6 86.8 . . . no H2 C4 H2 62.5(9) . . . no H2 C4 O1 119.2(7) . . . no H2 C4 H3 49.9(7) . . . no H1 C4 C2 153.2(7) . . . no H1 C4 C1 130.6(7) . . . no H1 C4 C6 75.3(6) . . . no H1 C4 H9 58.2 . . . no H1 C4 H8 54.4 . . . no H1 C4 N2 152.0(7) . . . no H1 C4 H4 75.0 . . . no H1 C4 H7 70.0 . . . no H1 C4 H11 131.3(8) . . . no H1 C4 H5 89.8 . . . no H1 C4 H6 83.8 . . . no H1 C4 H2 92.4(8) . . . no H1 C4 O1 121.6(7) . . . no H1 C4 H3 93.4(8) . . . no C2 C4 C1 58.0(2) . . . ? C2 C4 C6 118.2(2) . . . ? C2 C4 H9 140.7 . . . no C2 C4 H8 131.0 . . . no C2 C4 N2 28.53(9) . . . ? C2 C4 H4 125.9 . . . no C2 C4 H7 115.4 . . . no C2 C4 H11 73.1(5) . . . no C2 C4 H5 106.9 . . . no C2 C4 H6 107.3 . . . no C2 C4 H2 94.1(4) . . . no C2 C4 O1 68.7(2) . . . ? C2 C4 H3 104.1(4) . . . no C1 C4 C6 60.22(10) . . . ? C1 C4 H9 82.8 . . . no C1 C4 H8 77.2 . . . no C1 C4 N2 29.51(12) . . . ? C1 C4 H4 70.1 . . . no C1 C4 H7 61.1 . . . no C1 C4 H11 76.1(5) . . . no C1 C4 H5 49.5 . . . no C1 C4 H6 49.6 . . . no C1 C4 H2 132.2(4) . . . no C1 C4 O1 10.66(7) . . . ? C1 C4 H3 116.7(4) . . . no C6 C4 H9 23.6 . . . no C6 C4 H8 23.8 . . . no C6 C4 N2 89.69(12) . . . ? C6 C4 H4 19.6 . . . no C6 C4 H7 17.5 . . . no C6 C4 H11 95.0(5) . . . no C6 C4 H5 15.2 . . . no C6 C4 H6 11.5 . . . no C6 C4 H2 130.7(5) . . . no C6 C4 O1 49.61(9) . . . ? C6 C4 H3 104.7(4) . . . no H9 C4 H8 25.4 . . . no H9 C4 N2 112.3 . . . no H9 C4 H4 17.0 . . . no H9 C4 H7 33.6 . . . no H9 C4 H11 95.0 . . . no H9 C4 H5 33.8 . . . no H9 C4 H6 35.1 . . . no H9 C4 H2 111.4 . . . no H9 C4 O1 72.2 . . . no H9 C4 H3 88.9 . . . no H8 C4 N2 104.7 . . . no H8 C4 H4 35.8 . . . no H8 C4 H7 16.1 . . . no H8 C4 H11 116.8 . . . no H8 C4 H5 38.9 . . . no H8 C4 H6 29.7 . . . no H8 C4 H2 133.1 . . . no H8 C4 O1 67.4 . . . no H8 C4 H3 113.7 . . . no N2 C4 H4 98.6 . . . no N2 C4 H7 88.6 . . . no N2 C4 H11 72.6(5) . . . no N2 C4 H5 78.7 . . . no N2 C4 H6 78.9 . . . no N2 C4 H2 115.0(4) . . . no N2 C4 O1 40.2(1) . . . ? N2 C4 H3 113.5(4) . . . no H4 C4 H7 36.3 . . . no H4 C4 H11 81.2 . . . no H4 C4 H5 21.1 . . . no H4 C4 H6 29.0 . . . no H4 C4 H2 111.2 . . . no H4 C4 O1 59.7 . . . no H4 C4 H3 85.2 . . . no H7 C4 H11 111.3 . . . no H7 C4 H5 29.6 . . . no H7 C4 H6 16.7 . . . no H7 C4 H2 145.1 . . . no H7 C4 O1 51.6 . . . no H7 C4 H3 121.0 . . . no H11 C4 H5 81.7 8_456 8_456 8_456 no H11 C4 H6 95.2 8_456 8_456 8_456 no H11 C4 H2 57.9(6) 8_456 8_456 8_456 no H11 C4 O1 77.9(5) 8_456 8_456 8_456 no H11 C4 H3 42.2(7) 8_456 8_456 8_456 no H5 C4 H6 14.1 . . . no H5 C4 H2 126.6 . . . no H5 C4 O1 38.9 . . . no H5 C4 H3 99.4 . . . no H6 C4 H2 139.4 . . . no H6 C4 O1 39.2 . . . no H6 C4 H3 112.4 . . . no H2 C4 O1 135.8(4) 5_556 5_556 5_556 no H2 C4 H3 27.2(5) 5_556 5_556 5_556 no O1 C4 H3 115.6(5) . . . no H3 C5 H1 104.0(19) . . . no H3 C5 H2 112.7(18) . . . no H3 C5 C4 110.3(14) . . . no H3 C5 H9 169.9 . . . no H3 C5 N1 139.2(13) . . . no H3 C5 C3 83.4(13) . . . no H3 C5 H8 156.7 . . . no H3 C5 H10 63.0(14) . . . no H3 C5 C6 169.2(13) . . . no H3 C5 H4 168.6 . . . no H3 C5 H11 39.2(14) . . . no H3 C5 H2 53.3(14) . . . no H3 C5 H3 80.3(15) . . . no H3 C5 H7 158.2 . . . no H3 C5 O1 126.1(13) . . . no H3 C5 C5 65.1(13) . . . no H1 C5 H2 110.3(19) . . . no H1 C5 C4 111.1(14) . . . no H1 C5 H9 73.0 . . . no H1 C5 N1 95.2(13) . . . no H1 C5 C3 121.9(13) . . . no H1 C5 H8 55.0 . . . no H1 C5 H10 126.0(14) . . . no H1 C5 C6 76.8(13) . . . no H1 C5 H4 85.9 . . . no H1 C5 H11 86.4(14) . . . no H1 C5 H2 155.7(14) . . . no H1 C5 H3 157.2(14) . . . no H1 C5 H7 62.1 . . . no H1 C5 O1 101.4(13) . . . no H1 C5 C5 155.9(14) . . . no H2 C5 C4 108.4(12) . . . no H2 C5 H9 60.9 . . . no H2 C5 N1 93.1(12) . . . no H2 C5 C3 119.5(13) . . . no H2 C5 H8 86.3 . . . no H2 C5 H10 123.3(13) . . . no H2 C5 C6 76.5(12) . . . no H2 C5 H4 57.5 . . . no H2 C5 H11 87.2(13) . . . no H2 C5 H2 76.3(15) . . . no H2 C5 H3 49.1(14) . . . no H2 C5 H7 88.6 . . . no H2 C5 O1 13.8(12) . . . no H2 C5 C5 60.1(12) . . . no C4 C5 H9 79.6 . . . no C4 C5 N1 29.0(2) . . . ? C4 C5 C3 27.04(13) . . . ? C4 C5 H8 73.6 . . . no C4 C5 H10 47.6(4) . . . no C4 C5 C6 60.1(2) . . . ? C4 C5 H4 70.3 . . . no C4 C5 H11 149.3(6) . . . no C4 C5 H2 87.5(4) . . . no C4 C5 H3 87.5(4) . . . no C4 C5 H7 64.4 . . . no C4 C5 O1 103.4(2) . . . ? C4 C5 C5 93.0(2) . . . ? H9 C5 N1 50.8 . . . no H9 C5 C3 106.4 . . . no H9 C5 H8 26.0 . . . no H9 C5 H10 126.7 . . . no H9 C5 C6 20.6 . . . no H9 C5 H4 13.6 . . . no H9 C5 H11 130.8 . . . no H9 C5 H2 127.6 . . . no H9 C5 H3 98.8 . . . no H9 C5 H7 27.9 . . . no H9 C5 O1 47.2 . . . no H9 C5 C5 113.8 . . . no N1 C5 C3 56.1(2) . . . ? N1 C5 H8 46.7 . . . no N1 C5 H10 76.6(4) . . . no N1 C5 C6 31.08(8) . . . ? N1 C5 H4 43.0 . . . no N1 C5 H11 178.1(5) . . . no N1 C5 H2 108.0(4) . . . no N1 C5 H3 95.5(4) . . . no N1 C5 H7 37.5 . . . no N1 C5 O1 83.4(2) . . . ? N1 C5 C5 106.9(2) . . . ? C3 C5 H8 99.2 . . . no C3 C5 H10 20.5(4) . . . no C3 C5 C6 87.1(2) . . . ? C3 C5 H4 96.3 . . . no C3 C5 H11 122.3(5) . . . no C3 C5 H2 68.8(4) . . . no C3 C5 H3 80.6(4) . . . no C3 C5 H7 90.3 . . . no C3 C5 O1 120.35(11) . . . ? C3 C5 C5 79.57(12) . . . ? H8 C5 H10 118.6 . . . no H8 C5 C6 21.8 . . . no H8 C5 H4 34.6 . . . no H8 C5 H11 135.2 . . . no H8 C5 H2 148.9 . . . no H8 C5 H3 122.9 . . . no H8 C5 H7 9.2 . . . no H8 C5 O1 72.6 . . . no H8 C5 C5 138.2 . . . no H10 C5 C6 107.7(5) . . . no H10 C5 H4 115.9 . . . no H10 C5 H11 101.7(7) . . . no H10 C5 H2 56.0(6) . . . no H10 C5 H3 76.2(5) . . . no H10 C5 H7 110.0 . . . no H10 C5 O1 129.5(4) . . . no H10 C5 C5 70.1(4) . . . no C6 C5 H4 19.0 . . . no C6 C5 H11 150.6(5) . . . no C6 C5 H2 127.2(4) . . . no C6 C5 H3 103.2(5) . . . no C6 C5 H7 16.1 . . . no C6 C5 O1 63.5(2) . . . ? C6 C5 C5 118.2(2) . . . ? H4 C5 H11 138.2 . . . no H4 C5 H2 115.9 . . . no H4 C5 H3 88.3 . . . no H4 C5 H7 32.9 . . . no H4 C5 O1 44.7 . . . no H4 C5 C5 103.6 . . . no H11 C5 H2 70.3(6) 4_554 4_554 4_554 no H11 C5 H3 83.2(7) 4_554 4_554 4_554 no H11 C5 H7 144.4 4_554 4_554 4_554 no H11 C5 O1 97.2(5) 4_554 4_554 4_554 no H11 C5 C5 71.6(5) 4_554 4_554 4_554 no H2 C5 H3 29.5(6) 5_556 5_556 5_556 no H2 C5 H7 142.2 5_556 5_556 5_556 no H2 C5 O1 88.6(5) 5_556 5_556 5_556 no H2 C5 C5 16.3(5) 5_556 5_556 5_556 no H3 C5 H7 119.3 5_556 5_556 5_556 no H3 C5 O1 60.1(4) 5_556 5_556 5_556 no H3 C5 C5 15.3(4) 5_556 5_556 5_556 no H7 C5 O1 75.0 . . . no H7 C5 C5 134.2 . . . no O1 C5 C5 72.47(11) 8_456 8_456 8_456 ? H4 C6 H6 109.8 . . . no H4 C6 H7 137.3 . . . no H4 C6 H9 48.7 . . . no H4 C6 H8 112.8 . . . no H4 C6 H5 71.3 . . . no H4 C6 N1 111.4 . . . no H4 C6 C1 117.6 . . . no H4 C6 C4 100.5 . . . no H4 C6 O1 115.0 . . . no H4 C6 H2 64.4 . . . no H4 C6 H1 94.7 . . . no H4 C6 C5 85.4 . . . no H4 C6 H15 71.6 . . . no H4 C6 H12 127.1 . . . no H4 C6 O1 18.7 . . . no H4 C6 H14 54.9 . . . no H6 C6 H7 56.6 . . . no H6 C6 H9 137.3 . . . no H6 C6 H8 106.7 . . . no H6 C6 H5 45.7 . . . no H6 C6 N1 111.4 . . . no H6 C6 C1 81.6 . . . no H6 C6 C4 138.4 . . . no H6 C6 O1 55.7 . . . no H6 C6 H2 174.2 . . . no H6 C6 H1 150.3 . . . no H6 C6 C5 164.8 . . . no H6 C6 H15 56.9 . . . no H6 C6 H12 35.3 . . . no H6 C6 O1 127.2 . . . no H6 C6 H14 55.0 . . . no H7 C6 H9 110.5 . . . no H7 C6 H8 51.4 . . . no H7 C6 H5 101.5 . . . no H7 C6 N1 111.1 . . . no H7 C6 C1 101.1 . . . no H7 C6 C4 115.2 . . . no H7 C6 O1 91.0 . . . no H7 C6 H2 127.4 . . . no H7 C6 H1 94.1 . . . no H7 C6 C5 112.9 . . . no H7 C6 H15 113.3 . . . no H7 C6 H12 21.9 . . . no H7 C6 O1 136.6 . . . no H7 C6 H14 100.3 . . . no H9 C6 H8 66.1 . . . no H9 C6 H5 117.5 . . . no H9 C6 N1 111.1 . . . no H9 C6 C1 139.4 . . . no H9 C6 C4 84.2 . . . no H9 C6 O1 158.5 . . . no H9 C6 H2 39.2 . . . no H9 C6 H1 52.1 . . . no H9 C6 C5 54.1 . . . no H9 C6 H15 120.3 . . . no H9 C6 H12 120.8 . . . no H9 C6 O1 32.2 . . . no H9 C6 H14 94.6 . . . no H8 C6 H5 146.1 . . . no H8 C6 N1 104.5 . . . no H8 C6 C1 122.0 . . . no H8 C6 C4 86.0 . . . no H8 C6 O1 132.3 . . . no H8 C6 H2 76.5 . . . no H8 C6 H1 46.2 . . . no H8 C6 C5 66.4 . . . no H8 C6 H15 162.4 . . . no H8 C6 H12 71.6 . . . no H8 C6 O1 98.2 . . . no H8 C6 H14 127.7 . . . no H5 C6 N1 104.8 . . . no H5 C6 C1 78.7 . . . no H5 C6 C4 127.4 . . . no H5 C6 O1 55.7 . . . no H5 C6 H2 129.4 . . . no H5 C6 H1 164.0 . . . no H5 C6 C5 145.4 . . . no H5 C6 H15 17.0 . . . no H5 C6 H12 79.6 . . . no H5 C6 O1 90.0 . . . no H5 C6 H14 26.0 . . . no N1 C6 C1 30.71(11) . . . ? N1 C6 C4 28.20(13) . . . ? N1 C6 O1 57.94(10) . . . ? N1 C6 H2 71.8(5) . . . no N1 C6 H1 72.5(5) . . . no N1 C6 C5 59.9(2) . . . ? N1 C6 H15 88.7(4) . . . no N1 C6 H12 118.3(5) . . . no N1 C6 O1 105.91(13) . . . ? N1 C6 H14 127.7(4) . . . no C1 C6 C4 58.9(2) . . . ? C1 C6 O1 27.24(8) . . . ? C1 C6 H2 100.9(5) . . . no C1 C6 H1 102.1(5) . . . no C1 C6 C5 90.6(2) . . . ? C1 C6 H15 65.3(5) . . . no C1 C6 H12 97.9(5) . . . no C1 C6 O1 122.19(12) . . . ? C1 C6 H14 104.4(4) . . . no C4 C6 O1 86.13(12) . . . ? C4 C6 H2 45.8(5) . . . no C4 C6 H1 45.9(5) . . . no C4 C6 C5 31.70(10) . . . ? C4 C6 H15 110.4(4) . . . no C4 C6 H12 132.0(5) . . . no C4 C6 O1 88.0(2) . . . ? C4 C6 H14 142.6(4) . . . no O1 C6 H2 125.8(5) . . . no O1 C6 H1 128.4(5) . . . no O1 C6 C5 117.8(2) . . . ? O1 C6 H15 46.6(4) . . . no O1 C6 H12 79.6(5) . . . no O1 C6 O1 128.4(2) . . . ? O1 C6 H14 81.6(4) . . . no H2 C6 H1 34.5(6) . . . no H2 C6 C5 21.0(5) . . . no H2 C6 H15 119.3(6) . . . no H2 C6 H12 148.0(6) . . . no H2 C6 O1 47.0(6) . . . no H2 C6 H14 119.3(6) . . . no H1 C6 C5 20.2(5) . . . no H1 C6 H15 151.2(6) . . . no H1 C6 H12 115.9(7) . . . no H1 C6 O1 76.0(6) . . . no H1 C6 H14 146.6(6) . . . no C5 C6 H15 131.0(4) . . . no C5 C6 H12 134.8(5) . . . no C5 C6 O1 67.9(3) . . . ? C5 C6 H14 140.2(4) . . . no H15 C6 H12 92.1(6) 4 4 4 no H15 C6 O1 89.0(5) 4 4 4 no H15 C6 H14 39.7(5) 4 4 4 no H12 C6 O1 135.8(5) 3_646 3_646 3_646 no H12 C6 H14 80.2(6) 3_646 3_646 3_646 no O1 C6 H14 72.9(4) 8_456 8_456 8_456 no C12 C7 C8 118.7(3) . . . ? C12 C7 C2 121.8(3) . . . ? C12 C7 H15 24.6(6) . . . no C12 C7 H11 144.3(8) . . . no C12 C7 N2 151.7(2) . . . ? C12 C7 C11 29.7(2) . . . ? C12 C7 C9 88.8(3) . . . ? C12 C7 C3 93.8(3) . . . ? C12 C7 H10 73.9(4) . . . no C12 C7 C10 59.2(2) . . . ? C12 C7 H14 20.6(4) . . . no C12 C7 H12 98.3(5) . . . no C12 C7 H12 96.6(5) . . . no C8 C7 C2 119.5(2) . . . ? C8 C7 H15 143.1(7) . . . no C8 C7 H11 25.7(7) . . . no C8 C7 N2 89.7(2) . . . ? C8 C7 C11 89.0(2) . . . ? C8 C7 C9 29.9(2) . . . ? C8 C7 C3 147.5(2) . . . ? C8 C7 H10 167.4(4) . . . no C8 C7 C10 59.4(2) . . . ? C8 C7 H14 98.1(4) . . . no C8 C7 H12 20.4(4) . . . no C8 C7 H12 95.8(4) . . . no C2 C7 H15 97.3(7) . . . no C2 C7 H11 93.9(8) . . . no C2 C7 N2 29.9(1) . . . ? C2 C7 C11 151.5(2) . . . ? C2 C7 C9 149.4(2) . . . ? C2 C7 C3 28.06(12) . . . ? C2 C7 H10 47.9(4) . . . no C2 C7 C10 178.9(2) . . . ? C2 C7 H14 142.4(4) . . . no C2 C7 H12 139.9(5) . . . no C2 C7 H12 78.7(5) . . . no H15 C7 H11 168.7(10) . . . no H15 C7 N2 127.2(6) . . . no H15 C7 C11 54.2(6) . . . no H15 C7 C9 113.3(7) . . . no H15 C7 C3 69.2(7) . . . no H15 C7 H10 49.4(7) . . . no H15 C7 C10 83.8(7) . . . no H15 C7 H14 45.1(7) . . . no H15 C7 H12 122.8(8) . . . no H15 C7 H12 93.5(8) . . . no H11 C7 N2 64.0(8) . . . no H11 C7 C11 114.6(8) . . . no H11 C7 C9 55.5(8) . . . no H11 C7 C3 121.9(8) . . . no H11 C7 H10 141.8(9) . . . no H11 C7 C10 85.1(8) . . . no H11 C7 H14 123.7(9) . . . no H11 C7 H12 46.0(9) . . . no H11 C7 H12 90.6(8) . . . no N2 C7 C11 178.5(1) . . . ? N2 C7 C9 119.5(2) . . . ? N2 C7 C3 57.9(2) . . . ? N2 C7 H10 77.8(4) . . . no N2 C7 C10 149.1(2) . . . ? N2 C7 H14 172.2(4) . . . no N2 C7 H12 110.1(5) . . . no N2 C7 H12 79.2(5) . . . no C11 C7 C9 59.1(2) . . . ? C11 C7 C3 123.5(2) . . . ? C11 C7 H10 103.6(4) . . . no C11 C7 C10 29.6(1) . . . ? C11 C7 H14 9.2(4) . . . no C11 C7 H12 68.6(4) . . . no C11 C7 H12 100.2(5) . . . no C9 C7 C3 177.4(2) . . . ? C9 C7 H10 162.7(4) . . . no C9 C7 C10 29.54(10) . . . ? C9 C7 H14 68.2(4) . . . no C9 C7 H12 9.5(4) . . . no C9 C7 H12 99.4(5) . . . no C3 C7 H10 19.9(4) . . . no C3 C7 C10 153.0(2) . . . ? C3 C7 H14 114.3(4) . . . no C3 C7 H12 167.9(4) . . . no C3 C7 H12 80.9(5) . . . no H10 C7 C10 133.1(4) . . . no H10 C7 H14 94.4(5) . . . no H10 C7 H12 172.1(6) . . . no H10 C7 H12 83.3(6) . . . no C10 C7 H14 38.7(4) . . . no C10 C7 H12 39.0(4) . . . no C10 C7 H12 100.9(5) . . . no H14 C7 H12 77.7(6) . . . no H14 C7 H12 100.4(6) . . . no H12 C7 H12 98.4(5) . . . no H11 C8 C9 120.1(15) . . . no H11 C8 C7 119.7(15) . . . no H11 C8 H12 94.2(16) . . . no H11 C8 C12 150.2(15) . . . no H11 C8 C10 149.7(15) . . . no H11 C8 C2 88.4(15) . . . no H11 C8 N2 59.7(15) . . . no H11 C8 C11 179.4(15) . . . no H11 C8 H3 37.2(15) . . . no H11 C8 H13 142.4(15) . . . no H11 C8 H15 141.7(15) . . . no C9 C8 C7 120.1(3) . . . ? C9 C8 H12 26.0(7) . . . no C9 C8 C12 89.6(3) . . . ? C9 C8 C10 29.6(2) . . . ? C9 C8 C2 151.5(3) . . . ? C9 C8 N2 178.3(2) . . . ? C9 C8 C11 59.4(3) . . . ? C9 C8 H3 124.4(5) . . . no C9 C8 H13 22.3(4) . . . no C9 C8 H15 98.2(5) . . . no C7 C8 H12 146.1(7) . . . no C7 C8 C12 30.5(2) . . . ? C7 C8 C10 90.6(2) . . . ? C7 C8 C2 31.3(2) . . . ? C7 C8 N2 60.0(2) . . . ? C7 C8 C11 60.7(2) . . . ? C7 C8 H3 102.3(4) . . . no C7 C8 H13 97.9(4) . . . no C7 C8 H15 22.0(4) . . . no H12 C8 C12 115.6(7) . . . no H12 C8 C10 55.5(7) . . . no H12 C8 C2 177.3(7) . . . no H12 C8 N2 153.8(7) . . . no H12 C8 C11 85.4(7) . . . no H12 C8 H3 104.8(8) . . . no H12 C8 H13 48.2(8) . . . no H12 C8 H15 124.1(8) . . . no C12 C8 C10 60.0(1) . . . ? C12 C8 C2 61.9(2) . . . ? C12 C8 N2 90.5(2) . . . ? C12 C8 C11 30.20(9) . . . ? C12 C8 H3 126.0(4) . . . no C12 C8 H13 67.3(4) . . . no C12 C8 H15 8.6(4) . . . no C10 C8 C2 121.9(2) . . . ? C10 C8 N2 150.5(2) . . . ? C10 C8 C11 29.83(12) . . . ? C10 C8 H3 141.3(5) . . . no C10 C8 H13 7.3(4) . . . no C10 C8 H15 68.6(4) . . . no C2 C8 N2 28.68(7) . . . ? C2 C8 C11 92.1(2) . . . ? C2 C8 H3 76.9(5) . . . no C2 C8 H13 129.2(4) . . . no C2 C8 H15 53.4(4) . . . no N2 C8 C11 120.7(2) . . . ? N2 C8 H3 54.2(5) . . . no N2 C8 H13 157.8(4) . . . no N2 C8 H15 82.0(4) . . . no C11 C8 H3 142.5(4) . . . no C11 C8 H13 37.1(4) . . . no C11 C8 H15 38.8(4) . . . no H3 C8 H13 138.4(6) 4 4 4 no H3 C8 H15 120.4(6) 4 4 4 no H13 C8 H15 75.9(5) . . . no H12 C9 C10 121.8(15) . . . no H12 C9 C8 117.7(15) . . . no H12 C9 H13 99.5(16) . . . no H12 C9 H11 92.2(16) . . . no H12 C9 C11 151.9(15) . . . no H12 C9 C7 147.7(15) . . . no H12 C9 C12 177.8(15) . . . no H12 C9 H1 80.4(15) . . . no H12 C9 H14 144.0(15) . . . no H12 C9 H6 45.3 . . . no H12 C9 H7 32.8 . . . no H12 C9 H3 78.1(15) . . . no H12 C9 H9 108.5 . . . no C10 C9 C8 120.4(4) . . . ? C10 C9 H13 22.3(6) . . . no C10 C9 H11 146.0(8) . . . no C10 C9 C11 30.1(2) . . . ? C10 C9 C7 90.5(3) . . . ? C10 C9 C12 60.4(2) . . . ? C10 C9 H1 71.0(5) . . . no C10 C9 H14 22.3(4) . . . no C10 C9 H6 78.0 . . . no C10 C9 H7 93.5 . . . no C10 C9 H3 93.5(5) . . . no C10 C9 H9 51.1 . . . no C8 C9 H13 142.7(7) . . . no C8 C9 H11 25.5(7) . . . no C8 C9 C11 90.4(3) . . . ? C8 C9 C7 30.0(2) . . . ? C8 C9 C12 60.1(2) . . . ? C8 C9 H1 120.2(5) . . . no C8 C9 H14 98.2(4) . . . no C8 C9 H6 158.8 . . . no C8 C9 H7 142.3 . . . no C8 C9 H3 97.9(4) . . . no C8 C9 H9 109.7 . . . no H13 C9 H11 168.3(10) . . . no H13 C9 C11 52.4(6) . . . no H13 C9 C7 112.8(7) . . . no H13 C9 C12 82.7(7) . . . no H13 C9 H1 62.7(8) . . . no H13 C9 H14 44.5(7) . . . no H13 C9 H6 56.3 . . . no H13 C9 H7 72.4 . . . no H13 C9 H3 88.5(8) . . . no H13 C9 H9 54.4 . . . no H11 C9 C11 115.9(8) . . . no H11 C9 C7 55.5(8) . . . no H11 C9 C12 85.6(7) . . . no H11 C9 H1 119.7(8) . . . no H11 C9 H14 123.7(8) . . . no H11 C9 H6 135.1 . . . no H11 C9 H7 118.8 . . . no H11 C9 H3 93.8(8) . . . no H11 C9 H9 121.9 . . . no C11 C9 C7 60.4(2) . . . ? C11 C9 C12 30.3(1) . . . ? C11 C9 H1 84.7(5) . . . no C11 C9 H14 7.9(4) . . . no C11 C9 H6 107.5 . . . no C11 C9 H7 122.2 . . . no C11 C9 H3 98.3(5) . . . no C11 C9 H9 58.2 . . . no C7 C9 C12 30.11(11) . . . ? C7 C9 H1 113.6(5) . . . no C7 C9 H14 68.3(4) . . . no C7 C9 H6 163.6 . . . no C7 C9 H7 162.0 . . . no C7 C9 H3 101.8(4) . . . no C7 C9 H9 91.2 . . . no C12 C9 H1 100.3(4) . . . no C12 C9 H14 38.2(4) . . . no C12 C9 H6 136.9 . . . no C12 C9 H7 149.2 . . . no C12 C9 H3 101.6(4) . . . no C12 C9 H9 73.1 . . . no H1 C9 H14 79.7(6) 5_656 5_656 5_656 no H1 C9 H6 73.9 5_656 5_656 5_656 no H1 C9 H7 84.3 5_656 5_656 5_656 no H1 C9 H3 26.0(5) 5_656 5_656 5_656 no H1 C9 H9 117.1 5_656 5_656 5_656 no H14 C9 H6 100.1 . . . no H14 C9 H7 115.2 . . . no H14 C9 H3 95.9(6) . . . no H14 C9 H9 56.6 . . . no H6 C9 H7 16.6 3_656 3_656 3_656 no H6 C9 H3 90.7 3_656 3_656 3_656 no H6 C9 H9 72.4 3_656 3_656 3_656 no H7 C9 H3 95.5 3_656 3_656 3_656 no H7 C9 H9 77.7 3_656 3_656 3_656 no H3 C9 H9 142.7 5_656 5_656 5_656 no H13 C10 C9 123.6(14) . . . no H13 C10 C11 116.5(14) . . . no H13 C10 H14 93.2(15) . . . no H13 C10 H12 99.1(15) . . . no H13 C10 C12 146.7(14) . . . no H13 C10 C8 153.6(14) . . . no H13 C10 C7 176.3(13) . . . no H13 C10 H9 80.3 . . . no H13 C10 H1 72.9(15) . . . no H13 C10 H8 98.5 . . . no H13 C10 H15 138.0(14) . . . no H13 C10 H6 47.4 . . . no H13 C10 H4 80.3 . . . no H13 C10 O1 37.6(14) . . . no H13 C10 H11 144.4(14) . . . no H13 C10 H8 56.4 . . . no C9 C10 C11 119.9(3) . . . ? C9 C10 H14 143.0(6) . . . no C9 C10 H12 24.5(8) . . . no C9 C10 C12 89.7(3) . . . ? C9 C10 C8 30.0(2) . . . ? C9 C10 C7 60.0(3) . . . ? C9 C10 H9 107.3 . . . no C9 C10 H1 83.1(5) . . . no C9 C10 H8 105.3 . . . no C9 C10 H15 98.3(4) . . . no C9 C10 H6 77.8 . . . no C9 C10 H4 96.4 . . . no C9 C10 O1 108.9(2) . . . ? C9 C10 H11 20.8(5) . . . no C9 C10 H8 122.4 . . . no C11 C10 H14 23.3(6) . . . no C11 C10 H12 144.4(8) . . . no C11 C10 C12 30.2(2) . . . ? C11 C10 C8 89.9(2) . . . ? C11 C10 C7 59.9(2) . . . ? C11 C10 H9 83.5 . . . no C11 C10 H1 113.9(5) . . . no C11 C10 H8 66.1 . . . no C11 C10 H15 21.6(4) . . . no C11 C10 H6 159.8 . . . no C11 C10 H4 95.1 . . . no C11 C10 O1 119.7(2) . . . ? C11 C10 H11 99.1(5) . . . no C11 C10 H8 88.5 . . . no H14 C10 H12 167.3(10) . . . no H14 C10 C12 53.4(6) . . . no H14 C10 C8 113.1(6) . . . no H14 C10 C7 83.1(6) . . . no H14 C10 H9 79.7 . . . no H14 C10 H1 107.5(7) . . . no H14 C10 H8 68.5 . . . no H14 C10 H15 44.8(7) . . . no H14 C10 H6 138.8 . . . no H14 C10 H4 92.7 . . . no H14 C10 O1 102.6(6) . . . no H14 C10 H11 122.3(8) . . . no H14 C10 H8 73.1 . . . no H12 C10 C12 114.2(8) . . . no H12 C10 C8 54.5(8) . . . no H12 C10 C7 84.5(8) . . . no H12 C10 H9 105.2 . . . no H12 C10 H1 73.6(9) . . . no H12 C10 H8 112.3 . . . no H12 C10 H15 122.8(9) . . . no H12 C10 H6 53.9 . . . no H12 C10 H4 92.4 . . . no H12 C10 O1 89.2(8) . . . no H12 C10 H11 45.3(9) . . . no H12 C10 H8 111.4 . . . no C12 C10 C8 59.8(2) . . . ? C12 C10 C7 29.74(9) . . . ? C12 C10 H9 91.7 . . . no C12 C10 H1 114.2(5) . . . no C12 C10 H8 70.9 . . . no C12 C10 H15 8.6(4) . . . no C12 C10 H6 163.2 . . . no C12 C10 H4 98.8 . . . no C12 C10 O1 138.74(13) . . . ? C12 C10 H11 68.9(5) . . . no C12 C10 H8 106.9 . . . no C8 C10 C7 30.01(13) . . . ? C8 C10 H9 105.8 . . . no C8 C10 H1 95.8(5) . . . no C8 C10 H8 93.6 . . . no C8 C10 H15 68.3(4) . . . no C8 C10 H6 107.2 . . . no C8 C10 H4 100.0 . . . no C8 C10 O1 130.9(2) . . . ? C8 C10 H11 9.2(5) . . . no C8 C10 H8 127.5 . . . no C7 C10 H9 99.6 . . . no C7 C10 H1 107.6(5) . . . no C7 C10 H8 80.8 . . . no C7 C10 H15 38.4(4) . . . no C7 C10 H6 136.3 . . . no C7 C10 H4 100.4 . . . no C7 C10 O1 143.8(1) . . . ? C7 C10 H11 39.2(5) . . . no C7 C10 H8 121.6 . . . no H9 C10 H1 152.5 6 6 6 no H9 C10 H8 20.9 6 6 6 no H9 C10 H15 90.0 6 6 6 no H9 C10 H6 81.6 6 6 6 no H9 C10 H4 13.0 6 6 6 no H9 C10 O1 48.1 6 6 6 no H9 C10 H11 106.5 6 6 6 no H9 C10 H8 126.1 6 6 6 no H1 C10 H8 170.6 5_656 5_656 5_656 no H1 C10 H15 114.2(6) 5_656 5_656 5_656 no H1 C10 H6 75.8 5_656 5_656 5_656 no H1 C10 H4 146.9 5_656 5_656 5_656 no H1 C10 O1 104.6(5) 5_656 5_656 5_656 no H1 C10 H11 92.1(6) 5_656 5_656 5_656 no H1 C10 H8 39.5 5_656 5_656 5_656 no H8 C10 H15 69.5 6 6 6 no H8 C10 H6 101.4 6 6 6 no H8 C10 H4 29.6 6 6 6 no H8 C10 O1 68.8 6 6 6 no H8 C10 H11 97.2 6 6 6 no H8 C10 H8 132.3 6 6 6 no H15 C10 H6 169.0 . . . no H15 C10 H4 98.6 . . . no H15 C10 O1 134.8(4) . . . no H15 C10 H11 77.5(6) . . . no H15 C10 H8 101.3 . . . no H6 C10 H4 71.9 3_656 3_656 3_656 no H6 C10 O1 40.5 3_656 3_656 3_656 no H6 C10 H11 98.2 3_656 3_656 3_656 no H6 C10 H8 89.4 3_656 3_656 3_656 no H4 C10 O1 44.2 6 6 6 no H4 C10 H11 98.9 6 6 6 no H4 C10 H8 132.5 6 6 6 no O1 C10 H11 124.5(5) 3_656 3_656 3_656 no O1 C10 H8 93.9 3_656 3_656 3_656 no H11 C10 H8 127.4 . . . no H14 C11 C10 122.2(13) . . . no H14 C11 C12 117.7(13) . . . no H14 C11 H13 97.3(14) . . . no H14 C11 H15 93.5(14) . . . no H14 C11 C9 152.0(13) . . . no H14 C11 C7 147.1(13) . . . no H14 C11 C8 175.1(12) . . . no H14 C11 H8 91.6 . . . no H14 C11 H9 91.8 . . . no H14 C11 H5 44.5 . . . no H14 C11 H12 143.7(13) . . . no H14 C11 H1 52.6(13) . . . no H14 C11 H7 103.7 . . . no C10 C11 C12 120.0(3) . . . ? C10 C11 H13 24.9(7) . . . no C10 C11 H15 144.2(6) . . . no C10 C11 C9 30.0(2) . . . ? C10 C11 C7 90.5(3) . . . ? C10 C11 C8 60.3(2) . . . ? C10 C11 H8 88.5 . . . no C10 C11 H9 70.1 . . . no C10 C11 H5 164.3 . . . no C10 C11 H12 21.7(5) . . . no C10 C11 H1 102.9(5) . . . no C10 C11 H7 86.4 . . . no C12 C11 H13 145.0(7) . . . no C12 C11 H15 24.2(6) . . . no C12 C11 C9 90.0(3) . . . ? C12 C11 C7 29.5(2) . . . ? C12 C11 C8 59.8(3) . . . ? C12 C11 H8 93.3 . . . no C12 C11 H9 112.2 . . . no C12 C11 H5 73.5 . . . no C12 C11 H12 98.4(5) . . . no C12 C11 H1 115.6(4) . . . no C12 C11 H7 83.2 . . . no H13 C11 H15 169.1(9) . . . no H13 C11 C9 55.0(7) . . . no H13 C11 C7 115.5(7) . . . no H13 C11 C8 85.2(7) . . . no H13 C11 H8 87.6 . . . no H13 C11 H9 66.0 . . . no H13 C11 H5 140.9 . . . no H13 C11 H12 46.6(9) . . . no H13 C11 H1 86.6(8) . . . no H13 C11 H7 91.1 . . . no H15 C11 C9 114.1(6) . . . no H15 C11 C7 53.7(6) . . . no H15 C11 C8 83.9(6) . . . no H15 C11 H8 94.0 . . . no H15 C11 H9 115.7 . . . no H15 C11 H5 49.4 . . . no H15 C11 H12 122.5(8) . . . no H15 C11 H1 101.5(7) . . . no H15 C11 H7 88.2 . . . no C9 C11 C7 60.5(1) . . . ? C9 C11 C8 30.21(9) . . . ? C9 C11 H8 90.9 . . . no C9 C11 H9 80.7 . . . no C9 C11 H5 161.0 . . . no C9 C11 H12 8.4(5) . . . no C9 C11 H1 121.2(4) . . . no C9 C11 H7 82.6 . . . no C7 C11 C8 30.29(11) . . . ? C7 C11 H8 93.2 . . . no C7 C11 H9 104.3 . . . no C7 C11 H5 102.6 . . . no C7 C11 H12 68.9(5) . . . no C7 C11 H1 129.1(4) . . . no C7 C11 H7 80.4 . . . no C8 C11 H8 92.7 . . . no C8 C11 H9 93.2 . . . no C8 C11 H5 132.3 . . . no C8 C11 H12 38.6(5) . . . no C8 C11 H1 132.0(4) . . . no C8 C11 H7 80.5 . . . no H8 C11 H9 21.8 6 6 6 no H8 C11 H5 99.1 6 6 6 no H8 C11 H12 90.6 6 6 6 no H8 C11 H1 39.7 6 6 6 no H8 C11 H7 13.0 6 6 6 no H9 C11 H5 113.9 6 6 6 no H9 C11 H12 77.7 6 6 6 no H9 C11 H1 41.3 6 6 6 no H9 C11 H7 29.1 6 6 6 no H5 C11 H12 167.6 4_554 4_554 4_554 no H5 C11 H1 75.5 4_554 4_554 4_554 no H5 C11 H7 104.1 4_554 4_554 4_554 no H12 C11 H1 116.8(6) . . . no H12 C11 H7 83.8 . . . no H1 C11 H7 52.5 6 6 6 no H15 C12 C7 119.2(13) . . . no H15 C12 C11 119.9(13) . . . no H15 C12 H14 95.1(14) . . . no H15 C12 C8 149.9(13) . . . no H15 C12 C10 149.7(13) . . . no H15 C12 C2 89.0(12) . . . no H15 C12 H10 42.8(13) . . . no H15 C12 C9 177.1(13) . . . no H15 C12 C3 60.8(12) . . . no H15 C12 H5 39.8 . . . no H15 C12 H13 140.5(13) . . . no H15 C12 H8 105.5 . . . no H15 C12 H11 140.9(13) . . . no H15 C12 O1 11.7(12) . . . no H15 C12 H7 107.0 . . . no C7 C12 C11 120.8(3) . . . ? C7 C12 H14 145.5(6) . . . no C7 C12 C8 30.81(13) . . . ? C7 C12 C10 91.0(3) . . . ? C7 C12 C2 30.3(1) . . . ? C7 C12 H10 76.6(5) . . . no C7 C12 C9 61.1(2) . . . ? C7 C12 C3 58.4(2) . . . ? C7 C12 H5 157.0 . . . no C7 C12 H13 100.2(5) . . . no C7 C12 H8 104.5 . . . no C7 C12 H11 21.8(5) . . . no C7 C12 O1 121.8(2) . . . ? C7 C12 H7 91.8 . . . no C11 C12 H14 24.8(6) . . . no C11 C12 C8 90.0(3) . . . ? C11 C12 C10 29.8(2) . . . ? C11 C12 C2 151.1(3) . . . ? C11 C12 H10 162.6(5) . . . no C11 C12 C9 59.7(2) . . . ? C11 C12 C3 179.2(2) . . . ? C11 C12 H5 80.6 . . . no C11 C12 H13 20.6(4) . . . no C11 C12 H8 61.9 . . . no C11 C12 H11 99.1(5) . . . no C11 C12 O1 116.7(2) . . . ? C11 C12 H7 74.0 . . . no H14 C12 C8 114.7(6) . . . no H14 C12 C10 54.6(6) . . . no H14 C12 C2 175.5(6) . . . no H14 C12 H10 137.9(7) . . . no H14 C12 C9 84.4(6) . . . no H14 C12 C3 155.9(6) . . . no H14 C12 H5 55.9 . . . no H14 C12 H13 45.4(7) . . . no H14 C12 H8 66.2 . . . no H14 C12 H11 123.8(8) . . . no H14 C12 O1 92.5(6) . . . no H14 C12 H7 80.4 . . . no C8 C12 C10 60.2(2) . . . ? C8 C12 C2 61.07(12) . . . ? C8 C12 H10 107.4(4) . . . no C8 C12 C9 30.3(1) . . . ? C8 C12 C3 89.2(2) . . . ? C8 C12 H5 166.4 . . . no C8 C12 H13 69.4(4) . . . no C8 C12 H8 91.1 . . . no C8 C12 H11 9.0(5) . . . no C8 C12 O1 151.9(2) . . . ? C8 C12 H7 83.2 . . . no C10 C12 C2 121.3(2) . . . ? C10 C12 H10 167.6(4) . . . no C10 C12 C9 29.91(12) . . . ? C10 C12 C3 149.5(2) . . . ? C10 C12 H5 110.0 . . . no C10 C12 H13 9.2(4) . . . no C10 C12 H8 66.0 . . . no C10 C12 H11 69.3(5) . . . no C10 C12 O1 145.8(2) . . . ? C10 C12 H7 72.1 . . . no C2 C12 H10 46.3(4) . . . no C2 C12 C9 91.4(2) . . . ? C2 C12 C3 28.17(11) . . . ? C2 C12 H5 127.9 . . . no C2 C12 H13 130.4(4) . . . no C2 C12 H8 114.6 . . . no C2 C12 H11 52.0(5) . . . no C2 C12 O1 91.89(11) . . . ? C2 C12 H7 100.2 . . . no H10 C12 C9 137.7(4) . . . no H10 C12 C3 18.1(4) . . . no H10 C12 H5 82.3 . . . no H10 C12 H13 176.7(6) . . . no H10 C12 H8 116.6 . . . no H10 C12 H11 98.3(7) . . . no H10 C12 O1 46.3(4) . . . no H10 C12 H7 107.6 . . . no C9 C12 C3 119.5(2) . . . ? C9 C12 H5 139.2 . . . no C9 C12 H13 39.1(4) . . . no C9 C12 H8 77.0 . . . no C9 C12 H11 39.3(5) . . . no C9 C12 O1 170.99(11) . . . ? C9 C12 H7 75.8 . . . no C3 C12 H5 100.1 . . . no C3 C12 H13 158.6(4) . . . no C3 C12 H8 118.4 . . . no C3 C12 H11 80.2(5) . . . no C3 C12 O1 64.13(8) . . . ? C3 C12 H7 106.2 . . . no H5 C12 H13 101.0 4_554 4_554 4_554 no H5 C12 H8 93.0 4_554 4_554 4_554 no H5 C12 H11 170.4 4_554 4_554 4_554 no H5 C12 O1 40.5 4_554 4_554 4_554 no H5 C12 H7 103.3 4_554 4_554 4_554 no H13 C12 H8 64.1 . . . no H13 C12 H11 78.4(6) . . . no H13 C12 O1 136.9(4) . . . no H13 C12 H7 72.3 . . . no H8 C12 H11 95.2 6 6 6 no H8 C12 O1 94.0 6 6 6 no H8 C12 H7 14.3 6 6 6 no H11 C12 O1 143.2(5) . . . no H11 C12 H7 85.7 . . . no O1 C12 H7 95.4 4_554 4_554 4_554 no C5 H1 H3 37.1(13) . . . no C5 H1 H2 35.6(13) . . . no C5 H1 C4 42.4(10) . . . no C5 H1 H8 103.3 . . . no C5 H1 H9 82.7 . . . no C5 H1 N1 63.6(12) . . . no C5 H1 C6 83.0(14) . . . no C5 H1 H13 142.3(18) . . . no C5 H1 H14 139.2(18) . . . no C5 H1 C10 125.9(16) . . . no C5 H1 H4 75.0 . . . no C5 H1 H7 101.1 . . . no C5 H1 H12 120.8(17) . . . no C5 H1 C9 115.5(16) . . . no C5 H1 C3 42.6(11) . . . no C5 H1 H11 75.6(14) . . . no C5 H1 H10 40.1(11) . . . no C5 H1 C11 134.5(16) . . . no H3 H1 H2 62.2(15) . . . no H3 H1 C4 66.8(13) . . . no H3 H1 H8 139.4 . . . no H3 H1 H9 119.3 . . . no H3 H1 N1 94.7(14) . . . no H3 H1 C6 119.4(16) . . . no H3 H1 H13 129.9(15) . . . no H3 H1 H14 138.4(14) . . . no H3 H1 C10 112.7(13) . . . no H3 H1 H4 111.9 . . . no H3 H1 H7 135.8 . . . no H3 H1 H12 88.2(13) . . . no H3 H1 C9 90.7(12) . . . no H3 H1 C3 54.5(11) . . . no H3 H1 H11 47.6(11) . . . no H3 H1 H10 40.1(11) . . . no H3 H1 C11 148.3(14) . . . no H2 H1 C4 66.2(12) . . . no H2 H1 H8 89.6 . . . no H2 H1 H9 61.2 . . . no H2 H1 N1 71.7(12) . . . no H2 H1 C6 72.7(11) . . . no H2 H1 H13 160.5(15) . . . no H2 H1 H14 103.9(13) . . . no H2 H1 C10 156.3(15) . . . no H2 H1 H4 56.8 . . . no H2 H1 H7 91.6 . . . no H2 H1 H12 149.6(15) . . . no H2 H1 C9 150.7(15) . . . no H2 H1 C3 74.7(12) . . . no H2 H1 H11 75.9(12) . . . no H2 H1 H10 75.5(13) . . . no H2 H1 C11 99.4(12) . . . no C4 H1 H8 75.5 . . . no C4 H1 H9 72.0 . . . no C4 H1 N1 28.9(3) . . . no C4 H1 C6 58.8(6) . . . no C4 H1 H13 102.5(10) . . . no C4 H1 H14 147.2(11) . . . no C4 H1 C10 90.2(8) . . . no C4 H1 H4 63.6 . . . no C4 H1 H7 70.2 . . . no C4 H1 H12 110.2(10) . . . no C4 H1 C9 94.1(8) . . . no C4 H1 C3 18.7(3) . . . no C4 H1 H11 113.8(11) . . . no C4 H1 H10 33.8(5) . . . no C4 H1 C11 132.2(9) . . . no H8 H1 H9 29.3 . . . no H8 H1 N1 46.6 . . . no H8 H1 C6 20.3 . . . no H8 H1 H13 71.7 . . . no H8 H1 H14 73.2 . . . no H8 H1 C10 81.0 . . . no H8 H1 H4 32.9 . . . no H8 H1 H7 7.1 . . . no H8 H1 H12 119.5 . . . no H8 H1 C9 106.8 . . . no H8 H1 C3 91.9 . . . no H8 H1 H11 156.4 . . . no H8 H1 H10 108.1 . . . no H8 H1 C11 58.4 . . . no H9 H1 N1 47.8 . . . no H9 H1 C6 20.8 . . . no H9 H1 H13 100.7 . . . no H9 H1 H14 75.9 . . . no H9 H1 C10 110.0 . . . no H9 H1 H4 8.8 . . . no H9 H1 H7 33.3 . . . no H9 H1 H12 148.7 . . . no H9 H1 C9 135.4 . . . no H9 H1 C3 90.7 . . . no H9 H1 H11 130.2 . . . no H9 H1 H10 104.8 . . . no H9 H1 C11 61.8 . . . no N1 H1 C6 30.8(3) . . . no N1 H1 H13 90.8(8) . . . no N1 H1 H14 119.0(9) . . . no N1 H1 C10 86.2(7) . . . no N1 H1 H4 40.8 . . . no N1 H1 H7 41.5 . . . no N1 H1 H12 120.9(10) . . . no N1 H1 C9 101.9(7) . . . no N1 H1 C3 46.1(4) . . . no N1 H1 H11 139.3(11) . . . no N1 H1 H10 62.1(6) . . . no N1 H1 C11 103.9(7) . . . no C6 H1 H13 87.8(8) . . . no C6 H1 H14 88.5(8) . . . no C6 H1 C10 92.9(7) . . . no C6 H1 H4 18.4 . . . no C6 H1 H7 19.4 . . . no C6 H1 H12 133.3(10) . . . no C6 H1 C9 116.7(8) . . . no C6 H1 C3 76.8(6) . . . no C6 H1 H11 147.8(10) . . . no C6 H1 H10 92.5(8) . . . no C6 H1 C11 73.4(5) . . . no H13 H1 H14 76.6(9) 5_656 5_656 5_656 no H13 H1 C10 18.3(5) 5_656 5_656 5_656 no H13 H1 H4 104.3 5_656 5_656 5_656 no H13 H1 H7 69.2 5_656 5_656 5_656 no H13 H1 H12 47.9(8) 5_656 5_656 5_656 no H13 H1 C9 39.7(6) 5_656 5_656 5_656 no H13 H1 C3 99.7(8) 5_656 5_656 5_656 no H13 H1 H11 123.6(10) 5_656 5_656 5_656 no H13 H1 H10 104.4(9) 5_656 5_656 5_656 no H13 H1 C11 75.9(7) 5_656 5_656 5_656 no H14 H1 C10 94.3(8) 6_545 6_545 6_545 no H14 H1 H4 84.6 6_545 6_545 6_545 no H14 H1 H7 79.3 6_545 6_545 6_545 no H14 H1 H12 93.6(10) 6_545 6_545 6_545 no H14 H1 C9 104.0(9) 6_545 6_545 6_545 no H14 H1 C3 165.0(9) 6_545 6_545 6_545 no H14 H1 H11 92.1(9) 6_545 6_545 6_545 no H14 H1 H10 178.6(10) 6_545 6_545 6_545 no H14 H1 C11 15.1(4) 6_545 6_545 6_545 no C10 H1 H4 111.0 5_656 5_656 5_656 no C10 H1 H7 76.7 5_656 5_656 5_656 no C10 H1 H12 40.4(6) 5_656 5_656 5_656 no C10 H1 C9 25.9(2) 5_656 5_656 5_656 no C10 H1 C3 83.8(6) 5_656 5_656 5_656 no C10 H1 H11 119.1(9) 5_656 5_656 5_656 no C10 H1 H10 86.6(7) 5_656 5_656 5_656 no C10 H1 C11 94.2(7) 5_656 5_656 5_656 no H4 H1 H7 35.2 . . . no H4 H1 H12 151.3 . . . no H4 H1 C9 135.1 . . . no H4 H1 C3 82.3 . . . no H4 H1 H11 129.8 . . . no H4 H1 H10 96.1 . . . no H4 H1 C11 70.5 . . . no H7 H1 H12 116.3 . . . no H7 H1 C9 102.1 . . . no H7 H1 C3 85.8 . . . no H7 H1 H11 162.8 . . . no H7 H1 H10 102.0 . . . no H7 H1 C11 64.7 . . . no H12 H1 C9 19.0(5) 5_656 5_656 5_656 no H12 H1 C3 94.4(8) 5_656 5_656 5_656 no H12 H1 H11 78.8(9) 5_656 5_656 5_656 no H12 H1 H10 86.4(8) 5_656 5_656 5_656 no H12 H1 C11 103.3(9) 5_656 5_656 5_656 no C9 H1 C3 80.6(5) 5_656 5_656 5_656 no C9 H1 H11 94.4(8) 5_656 5_656 5_656 no C9 H1 H10 76.4(6) 5_656 5_656 5_656 no C9 H1 C11 109.8(8) 5_656 5_656 5_656 no C3 H1 H11 101.8(9) . . . no C3 H1 H10 16.2(3) . . . no C3 H1 C11 150.0(8) . . . no H11 H1 H10 86.5(8) 4_554 4_554 4_554 no H11 H1 C11 105.2(8) 4_554 4_554 4_554 no H10 H1 C11 166.0(8) . . . no C5 H2 H3 32.2(11) . . . no C5 H2 H1 34.1(12) . . . no C5 H2 C4 43.4(10) . . . no C5 H2 H9 93.7 . . . no C5 H2 H4 102.4 . . . no C5 H2 O1 160.7(17) . . . no C5 H2 N1 64.8(11) . . . no C5 H2 H3 114.3(17) . . . no C5 H2 H8 71.7 . . . no C5 H2 H10 142.7(16) . . . no C5 H2 C6 82.5(12) . . . no C5 H2 H2 84.9(16) . . . no C5 H2 C3 44.0(10) . . . no C5 H2 C5 103.7(15) . . . no C5 H2 H11 74.2(12) . . . no C5 H2 C3 127.6(14) . . . no C5 H2 C1 154.4(15) . . . no C5 H2 N2 136.4(15) . . . no C5 H2 H10 41.7(11) . . . no C5 H2 C4 110.8(14) . . . no C5 H2 H7 74.3 . . . no C5 H2 H5 93.7 . . . no C5 H2 H13 119.8(15) . . . no H3 H2 H1 55.2(14) . . . no H3 H2 C4 65.3(13) . . . no H3 H2 H9 125.5 . . . no H3 H2 H4 134.3 . . . no H3 H2 O1 166.0(15) . . . no H3 H2 N1 92.6(14) . . . no H3 H2 H3 93.2(13) . . . no H3 H2 H8 103.0 . . . no H3 H2 H10 110.5(12) . . . no H3 H2 C6 114.5(14) . . . no H3 H2 H2 61.1(11) . . . no H3 H2 C3 54.9(11) . . . no H3 H2 C5 78.6(10) . . . no H3 H2 H11 47.8(10) . . . no H3 H2 C3 95.4(11) . . . no H3 H2 C1 161.3(13) . . . no H3 H2 N2 139.7(13) . . . no H3 H2 H10 42.0(10) . . . no H3 H2 C4 79.4(10) . . . no H3 H2 H7 106.4 . . . no H3 H2 H5 124.8 . . . no H3 H2 H13 131.2(13) . . . no H1 H2 C4 66.5(12) . . . no H1 H2 H9 74.8 . . . no H1 H2 H4 90.0 . . . no H1 H2 O1 131.7(14) . . . no H1 H2 N1 72.9(12) . . . no H1 H2 H3 147.3(17) . . . no H1 H2 H8 53.2 . . . no H1 H2 H10 141.5(14) . . . no H1 H2 C6 72.8(11) . . . no H1 H2 H2 115.7(18) . . . no H1 H2 C3 74.8(12) . . . no H1 H2 C5 133.8(15) . . . no H1 H2 H11 74.3(12) . . . no H1 H2 C3 131.8(13) . . . no H1 H2 C1 142.6(13) . . . no H1 H2 N2 148.1(13) . . . no H1 H2 H10 75.6(13) . . . no H1 H2 C4 128.9(13) . . . no H1 H2 H7 60.2 . . . no H1 H2 H5 86.1 . . . no H1 H2 H13 85.8(12) . . . no C4 H2 H9 76.7 . . . no C4 H2 H4 74.4 . . . no C4 H2 O1 127.6(10) . . . no C4 H2 N1 29.3(3) . . . no C4 H2 H3 94.6(9) . . . no C4 H2 H8 64.1 . . . no C4 H2 H10 145.7(11) . . . no C4 H2 C6 58.8(6) . . . no C4 H2 H2 81.2(11) . . . no C4 H2 C3 18.6(3) . . . no C4 H2 C5 95.0(8) . . . no C4 H2 H11 113.0(11) . . . no C4 H2 C3 140.3(10) . . . no C4 H2 C1 112.1(8) . . . no C4 H2 N2 93.3(7) . . . no C4 H2 H10 33.8(5) . . . no C4 H2 C4 117.5(9) . . . no C4 H2 H7 59.8 . . . no C4 H2 H5 63.6 . . . no C4 H2 H13 128.8(9) . . . no H9 H2 H4 17.5 . . . no H9 H2 O1 67.1 . . . no H9 H2 N1 49.2 . . . no H9 H2 H3 128.6 . . . no H9 H2 H8 22.6 . . . no H9 H2 H10 122.6 . . . no H9 H2 C6 18.3 . . . no H9 H2 H2 148.9 . . . no H9 H2 C3 94.9 . . . no H9 H2 C5 144.5 . . . no H9 H2 H11 139.7 . . . no H9 H2 C3 137.0 . . . no H9 H2 C1 68.9 . . . no H9 H2 N2 76.6 . . . no H9 H2 H10 110.4 . . . no H9 H2 C4 155.0 . . . no H9 H2 H7 19.7 . . . no H9 H2 H5 21.8 . . . no H9 H2 H13 54.2 . . . no H4 H2 O1 59.6 . . . no H4 H2 N1 45.2 . . . no H4 H2 H3 111.2 . . . no H4 H2 H8 36.8 . . . no H4 H2 H10 114.9 . . . no H4 H2 C6 19.9 . . . no H4 H2 H2 133.5 . . . no H4 H2 C3 90.7 . . . no H4 H2 C5 127.0 . . . no H4 H2 H11 156.7 . . . no H4 H2 C3 130.0 . . . no H4 H2 C1 56.0 . . . no H4 H2 N2 59.9 . . . no H4 H2 H10 106.9 . . . no H4 H2 C4 141.1 . . . no H4 H2 H7 30.3 . . . no H4 H2 H5 10.9 . . . no H4 H2 H13 62.9 . . . no O1 H2 N1 101.1(7) 8_456 8_456 8_456 no O1 H2 H3 80.9(9) 8_456 8_456 8_456 no O1 H2 H8 89.0 8_456 8_456 8_456 no O1 H2 H10 56.0(7) 8_456 8_456 8_456 no O1 H2 C6 79.2(6) 8_456 8_456 8_456 no O1 H2 H2 112.2(12) 8_456 8_456 8_456 no O1 H2 C3 135.2(8) 8_456 8_456 8_456 no O1 H2 C5 93.6(8) 8_456 8_456 8_456 no O1 H2 H11 119.2(9) 8_456 8_456 8_456 no O1 H2 C3 71.0(6) 8_456 8_456 8_456 no O1 H2 C1 19.4(2) 8_456 8_456 8_456 no O1 H2 N2 43.3(4) 8_456 8_456 8_456 no O1 H2 H10 144.9(9) 8_456 8_456 8_456 no O1 H2 C4 88.5(7) 8_456 8_456 8_456 no O1 H2 H7 86.5 8_456 8_456 8_456 no O1 H2 H5 69.1 8_456 8_456 8_456 no O1 H2 H13 48.1(5) 8_456 8_456 8_456 no N1 H2 H3 104.1(8) . . . no N1 H2 H8 43.3 . . . no N1 H2 H10 145.3(10) . . . no N1 H2 C6 30.9(3) . . . no N1 H2 H2 103.7(11) . . . no N1 H2 C3 46.3(4) . . . no N1 H2 C5 111.7(7) . . . no N1 H2 H11 138.9(11) . . . no N1 H2 C3 153.3(8) . . . no N1 H2 C1 89.7(6) . . . no N1 H2 N2 77.8(5) . . . no N1 H2 H10 62.3(6) . . . no N1 H2 C4 137.3(8) . . . no N1 H2 H7 36.1 . . . no N1 H2 H5 34.3 . . . no N1 H2 H13 103.3(7) . . . no H3 H2 H8 143.2 5_556 5_556 5_556 no H3 H2 H10 51.1(7) 5_556 5_556 5_556 no H3 H2 C6 121.5(9) 5_556 5_556 5_556 no H3 H2 H2 32.1(7) 5_556 5_556 5_556 no H3 H2 C3 80.1(8) 5_556 5_556 5_556 no H3 H2 C5 16.3(6) 5_556 5_556 5_556 no H3 H2 H11 90.7(9) 5_556 5_556 5_556 no H3 H2 C3 50.1(6) 5_556 5_556 5_556 no H3 H2 C1 68.3(8) 5_556 5_556 5_556 no H3 H2 N2 53.1(7) 5_556 5_556 5_556 no H3 H2 H10 74.5(8) 5_556 5_556 5_556 no H3 H2 C4 36.0(6) 5_556 5_556 5_556 no H3 H2 H7 134.2 5_556 5_556 5_556 no H3 H2 H5 109.9 5_556 5_556 5_556 no H3 H2 H13 125.6(11) 5_556 5_556 5_556 no H8 H2 H10 142.9 . . . no H8 H2 C6 22.0 . . . no H8 H2 H2 145.3 . . . no H8 H2 C3 82.6 . . . no H8 H2 C5 154.6 . . . no H8 H2 H11 124.6 . . . no H8 H2 C3 155.0 . . . no H8 H2 C1 91.4 . . . no H8 H2 N2 96.3 . . . no H8 H2 H10 95.8 . . . no H8 H2 C4 177.6 . . . no H8 H2 H7 9.0 . . . no H8 H2 H5 34.6 . . . no H8 H2 H13 64.9 . . . no H10 H2 C6 134.8(10) 5_556 5_556 5_556 no H10 H2 H2 68.7(9) 5_556 5_556 5_556 no H10 H2 C3 129.9(9) 5_556 5_556 5_556 no H10 H2 C5 52.3(5) 5_556 5_556 5_556 no H10 H2 H11 72.2(8) 5_556 5_556 5_556 no H10 H2 C3 15.1(4) 5_556 5_556 5_556 no H10 H2 C1 60.2(6) 5_556 5_556 5_556 no H10 H2 N2 67.8(7) 5_556 5_556 5_556 no H10 H2 H10 119.7(8) 5_556 5_556 5_556 no H10 H2 C4 34.9(4) 5_556 5_556 5_556 no H10 H2 H7 142.3 5_556 5_556 5_556 no H10 H2 H5 123.1 5_556 5_556 5_556 no H10 H2 H13 81.0(8) 5_556 5_556 5_556 no C6 H2 H2 132.7(12) . . . no C6 H2 C3 76.8(6) . . . no C6 H2 C5 134.7(8) . . . no C6 H2 H11 146.3(10) . . . no C6 H2 C3 149.9(10) . . . no C6 H2 C1 75.5(5) . . . no C6 H2 N2 75.7(5) . . . no C6 H2 H10 92.6(8) . . . no C6 H2 C4 156.7(8) . . . no C6 H2 H7 13.3 . . . no C6 H2 H5 13.4 . . . no C6 H2 H13 72.5(6) . . . no H2 H2 C3 62.9(8) 5_556 5_556 5_556 no H2 H2 C5 18.8(5) 5_556 5_556 5_556 no H2 H2 H11 69.7(9) 5_556 5_556 5_556 no H2 H2 C3 59.2(7) 5_556 5_556 5_556 no H2 H2 C1 100.3(11) 5_556 5_556 5_556 no H2 H2 N2 83.1(9) 5_556 5_556 5_556 no H2 H2 H10 51.0(8) 5_556 5_556 5_556 no H2 H2 C4 36.2(6) 5_556 5_556 5_556 no H2 H2 H7 139.6 5_556 5_556 5_556 no H2 H2 H5 127.1 5_556 5_556 5_556 no H2 H2 H13 149.4(13) 5_556 5_556 5_556 no C3 H2 C5 77.8(5) . . . no C3 H2 H11 101.3(9) . . . no C3 H2 C3 122.1(7) . . . no C3 H2 C1 116.5(7) . . . no C3 H2 N2 93.9(6) . . . no C3 H2 H10 16.2(3) . . . no C3 H2 C4 99.1(6) . . . no C3 H2 H7 78.5 . . . no C3 H2 H5 79.9 . . . no C3 H2 H13 147.4(8) . . . no C5 H2 H11 75.5(7) 5_556 5_556 5_556 no C5 H2 C3 45.9(3) 5_556 5_556 5_556 no C5 H2 C1 83.3(6) 5_556 5_556 5_556 no C5 H2 N2 69.4(5) 5_556 5_556 5_556 no C5 H2 H10 68.1(6) 5_556 5_556 5_556 no C5 H2 C4 25.6(2) 5_556 5_556 5_556 no C5 H2 H7 146.2 5_556 5_556 5_556 no C5 H2 H5 124.6 5_556 5_556 5_556 no C5 H2 H13 132.8(9) 5_556 5_556 5_556 no H11 H2 C3 58.7(6) 4_554 4_554 4_554 no H11 H2 C1 131.2(9) 4_554 4_554 4_554 no H11 H2 N2 137.6(9) 4_554 4_554 4_554 no H11 H2 H10 86.1(8) 4_554 4_554 4_554 no H11 H2 C4 57.0(6) 4_554 4_554 4_554 no H11 H2 H7 133.0 4_554 4_554 4_554 no H11 H2 H5 159.1 4_554 4_554 4_554 no H11 H2 H13 98.2(8) 4_554 4_554 4_554 no C3 H2 C1 74.9(6) 5_556 5_556 5_556 no C3 H2 N2 79.6(6) 5_556 5_556 5_556 no C3 H2 H10 109.1(7) 5_556 5_556 5_556 no C3 H2 C4 23.1(2) 5_556 5_556 5_556 no C3 H2 H7 156.6 5_556 5_556 5_556 no C3 H2 H5 138.0 5_556 5_556 5_556 no C3 H2 H13 90.3(7) 5_556 5_556 5_556 no C1 H2 N2 23.9(2) 8_456 8_456 8_456 no C1 H2 H10 125.5(7) 8_456 8_456 8_456 no C1 H2 C4 86.3(6) 8_456 8_456 8_456 no C1 H2 H7 86.1 8_456 8_456 8_456 no C1 H2 H5 63.1 8_456 8_456 8_456 no C1 H2 H13 65.9(6) 8_456 8_456 8_456 no N2 H2 H10 101.7(7) 8_456 8_456 8_456 no N2 H2 C4 81.8(5) 8_456 8_456 8_456 no N2 H2 H7 88.6 8_456 8_456 8_456 no N2 H2 H5 62.3 8_456 8_456 8_456 no N2 H2 H13 89.0(7) 8_456 8_456 8_456 no H10 H2 C4 86.1(6) . . . no H10 H2 H7 92.9 . . . no H10 H2 H5 96.1 . . . no H10 H2 H13 159.1(9) . . . no C4 H2 H7 169.9 5_556 5_556 5_556 no C4 H2 H5 143.8 5_556 5_556 5_556 no C4 H2 H13 113.4(8) 5_556 5_556 5_556 no H7 H2 H5 26.4 . . . no H7 H2 H13 69.2 . . . no H5 H2 H13 72.8 . . . no C5 H3 H1 38.9(13) . . . no C5 H3 H2 35.1(12) . . . no C5 H3 C4 43.6(10) . . . no C5 H3 H10 96.1(16) . . . no C5 H3 H11 126.6(18) . . . no C5 H3 C3 75.1(13) . . . no C5 H3 H2 110.4(17) . . . no C5 H3 N2 174.4(18) . . . no C5 H3 C8 125.0(16) . . . no C5 H3 N1 29.7(10) . . . no C5 H3 H3 82.9(15) . . . no C5 H3 C5 99.7(15) . . . no C5 H3 H9 7.2 . . . no C5 H3 C1 157.3(17) . . . no C5 H3 O1 140.2(16) . . . no C5 H3 H12 100.5(15) . . . no C5 H3 C9 92.4(14) . . . no C5 H3 H8 17.1 . . . no C5 H3 C4 107.6(15) . . . no C5 H3 C2 156.7(17) . . . no H1 H3 H2 62.7(15) . . . no H1 H3 C4 69.4(13) . . . no H1 H3 H10 115.3(15) . . . no H1 H3 H11 104.9(14) . . . no H1 H3 C3 96.7(14) . . . no H1 H3 H2 148.4(17) . . . no H1 H3 N2 136.5(15) . . . no H1 H3 C8 95.6(12) . . . no H1 H3 N1 57.2(12) . . . no H1 H3 H3 118.6(18) . . . no H1 H3 C5 134.5(15) . . . no H1 H3 H9 37.1 . . . no H1 H3 C1 146.7(14) . . . no H1 H3 O1 156.9(14) . . . no H1 H3 H12 65.3(12) . . . no H1 H3 C9 63.3(11) . . . no H1 H3 H8 24.1 . . . no H1 H3 C4 129.9(13) . . . no H1 H3 C2 117.8(13) . . . no H2 H3 C4 67.3(13) . . . no H2 H3 H10 110.3(14) . . . no H2 H3 H11 102.2(13) . . . no H2 H3 C3 93.5(13) . . . no H2 H3 H2 86.8(13) . . . no H2 H3 N2 149.9(14) . . . no H2 H3 C8 108.9(12) . . . no H2 H3 N1 56.9(11) . . . no H2 H3 H3 56.5(11) . . . no H2 H3 C5 71.9(10) . . . no H2 H3 H9 30.8 . . . no H2 H3 C1 150.5(13) . . . no H2 H3 O1 132.5(12) . . . no H2 H3 H12 127.5(14) . . . no H2 H3 C9 124.9(13) . . . no H2 H3 H8 49.7 . . . no H2 H3 C4 73.4(10) . . . no H2 H3 C2 150.6(13) . . . no C4 H3 H10 52.6(7) . . . no C4 H3 H11 169.4(13) . . . no C4 H3 C3 31.5(3) . . . no C4 H3 H2 92.1(9) . . . no C4 H3 N2 135.4(10) . . . no C4 H3 C8 164.7(11) . . . no C4 H3 N1 14.1(3) . . . no C4 H3 H3 80.5(10) . . . no C4 H3 C5 92.7(8) . . . no C4 H3 H9 50.7 . . . no C4 H3 C1 113.7(8) . . . no C4 H3 O1 98.8(8) . . . no C4 H3 H12 100.6(9) . . . no C4 H3 C9 84.4(7) . . . no C4 H3 H8 47.8 . . . no C4 H3 C4 115.0(9) . . . no C4 H3 C2 142.0(9) . . . no H10 H3 H11 136.4(13) . . . no H10 H3 C3 21.1(5) . . . no H10 H3 H2 65.6(8) . . . no H10 H3 N2 83.6(8) . . . no H10 H3 C8 138.0(10) . . . no H10 H3 N1 66.7(7) . . . no H10 H3 H3 80.3(9) . . . no H10 H3 C5 78.5(7) . . . no H10 H3 H9 103.0 . . . no H10 H3 C1 61.3(7) . . . no H10 H3 O1 47.1(6) . . . no H10 H3 H12 97.4(9) . . . no H10 H3 C9 83.4(7) . . . no H10 H3 H8 98.8 . . . no H10 H3 C4 101.1(8) . . . no H10 H3 C2 96.1(8) . . . no H11 H3 C3 157.4(13) 4_554 4_554 4_554 no H11 H3 H2 88.8(10) 4_554 4_554 4_554 no H11 H3 N2 54.8(8) 4_554 4_554 4_554 no H11 H3 C8 15.2(7) 4_554 4_554 4_554 no H11 H3 N1 156.3(11) 4_554 4_554 4_554 no H11 H3 H3 95.1(12) 4_554 4_554 4_554 no H11 H3 C5 85.2(9) 4_554 4_554 4_554 no H11 H3 H9 119.4 4_554 4_554 4_554 no H11 H3 C1 76.1(9) 4_554 4_554 4_554 no H11 H3 O1 89.5(10) 4_554 4_554 4_554 no H11 H3 H12 84.4(10) 4_554 4_554 4_554 no H11 H3 C9 101.3(10) 4_554 4_554 4_554 no H11 H3 H8 124.6 4_554 4_554 4_554 no H11 H3 C4 61.2(8) 4_554 4_554 4_554 no H11 H3 C2 48.4(8) 4_554 4_554 4_554 no C3 H3 H2 75.9(7) . . . no C3 H3 N2 104.3(8) . . . no C3 H3 C8 157.5(9) . . . no C3 H3 N1 45.6(4) . . . no C3 H3 H3 80.1(8) . . . no C3 H3 C5 84.4(6) . . . no C3 H3 H9 82.2 . . . no C3 H3 C1 82.2(6) . . . no C3 H3 O1 67.9(5) . . . no C3 H3 H12 98.9(8) . . . no C3 H3 C9 82.3(6) . . . no C3 H3 H8 78.1 . . . no C3 H3 C4 109.3(7) . . . no C3 H3 C2 114.9(8) . . . no H2 H3 N2 74.6(9) 5_556 5_556 5_556 no H2 H3 C8 102.6(8) 5_556 5_556 5_556 no H2 H3 N1 100.1(8) 5_556 5_556 5_556 no H2 H3 H3 30.3(7) 5_556 5_556 5_556 no H2 H3 C5 16.6(6) 5_556 5_556 5_556 no H2 H3 H9 111.4 5_556 5_556 5_556 no H2 H3 C1 63.8(8) 5_556 5_556 5_556 no H2 H3 O1 47.1(7) 5_556 5_556 5_556 no H2 H3 H12 145.7(13) 5_556 5_556 5_556 no H2 H3 C9 142.7(11) 5_556 5_556 5_556 no H2 H3 H8 126.9 5_556 5_556 5_556 no H2 H3 C4 35.5(6) 5_556 5_556 5_556 no H2 H3 C2 92.7(9) 5_556 5_556 5_556 no N2 H3 C8 54.6(4) 4_554 4_554 4_554 no N2 H3 N1 148.8(8) 4_554 4_554 4_554 no N2 H3 H3 102.5(11) 4_554 4_554 4_554 no N2 H3 C5 85.8(7) 4_554 4_554 4_554 no N2 H3 H9 172.3 4_554 4_554 4_554 no N2 H3 C1 22.6(2) 4_554 4_554 4_554 no N2 H3 O1 41.7(4) 4_554 4_554 4_554 no N2 H3 H12 74.0(7) 4_554 4_554 4_554 no N2 H3 C9 82.1(6) 4_554 4_554 4_554 no N2 H3 H8 157.4 4_554 4_554 4_554 no N2 H3 C4 77.9(6) 4_554 4_554 4_554 no N2 H3 C2 18.9(2) 4_554 4_554 4_554 no C8 H3 N1 152.4(8) 4_554 4_554 4_554 no C8 H3 H3 110.3(10) 4_554 4_554 4_554 no C8 H3 C5 100.2(6) 4_554 4_554 4_554 no C8 H3 H9 118.3 4_554 4_554 4_554 no C8 H3 C1 77.2(6) 4_554 4_554 4_554 no C8 H3 O1 94.3(7) 4_554 4_554 4_554 no C8 H3 H12 69.4(7) 4_554 4_554 4_554 no C8 H3 C9 86.4(6) 4_554 4_554 4_554 no C8 H3 H8 117.9 4_554 4_554 4_554 no C8 H3 C4 76.4(5) 4_554 4_554 4_554 no C8 H3 C2 42.6(3) 4_554 4_554 4_554 no N1 H3 H3 82.5(9) . . . no N1 H3 C5 97.1(6) . . . no N1 H3 H9 36.9 . . . no N1 H3 C1 127.6(7) . . . no N1 H3 O1 112.7(6) . . . no N1 H3 H12 99.5(8) . . . no N1 H3 C9 85.0(6) . . . no N1 H3 H8 34.4 . . . no N1 H3 C4 115.9(7) . . . no N1 H3 C2 151.0(7) . . . no H3 H3 C5 16.7(5) 5_556 5_556 5_556 no H3 H3 H9 82.5 5_556 5_556 5_556 no H3 H3 C1 94.1(10) 5_556 5_556 5_556 no H3 H3 O1 76.9(8) 5_556 5_556 5_556 no H3 H3 H12 176.0(14) 5_556 5_556 5_556 no H3 H3 C9 162.4(11) 5_556 5_556 5_556 no H3 H3 H8 100.0 5_556 5_556 5_556 no H3 H3 C4 34.5(6) 5_556 5_556 5_556 no H3 H3 C2 118.7(11) 5_556 5_556 5_556 no C5 H3 H9 99.1 5_556 5_556 5_556 no C5 H3 C1 78.7(6) 5_556 5_556 5_556 no C5 H3 O1 63.4(5) 5_556 5_556 5_556 no C5 H3 H12 159.7(10) 5_556 5_556 5_556 no C5 H3 C9 159.2(8) 5_556 5_556 5_556 no C5 H3 H8 116.8 5_556 5_556 5_556 no C5 H3 C4 24.9(2) 5_556 5_556 5_556 no C5 H3 C2 102.2(7) 5_556 5_556 5_556 no H9 H3 C1 164.3 . . . no H9 H3 O1 146.0 . . . no H9 H3 H12 101.2 . . . no H9 H3 C9 94.9 . . . no H9 H3 H8 19.0 . . . no H9 H3 C4 104.1 . . . no H9 H3 C2 153.8 . . . no C1 H3 O1 20.9(2) 4_554 4_554 4_554 no C1 H3 H12 81.9(7) 4_554 4_554 4_554 no C1 H3 C9 83.7(5) 4_554 4_554 4_554 no C1 H3 H8 153.2 4_554 4_554 4_554 no C1 H3 C4 80.6(6) 4_554 4_554 4_554 no C1 H3 C2 38.9(3) 4_554 4_554 4_554 no O1 H3 H12 99.1(8) 4_554 4_554 4_554 no O1 H3 C9 96.6(6) 4_554 4_554 4_554 no O1 H3 H8 145.9 4_554 4_554 4_554 no O1 H3 C4 72.8(5) 4_554 4_554 4_554 no O1 H3 C2 59.3(4) 4_554 4_554 4_554 no H12 H3 C9 17.1(5) 5_656 5_656 5_656 no H12 H3 H8 83.4 5_656 5_656 5_656 no H12 H3 C4 144.2(9) 5_656 5_656 5_656 no H12 H3 C2 58.2(6) 5_656 5_656 5_656 no C9 H3 H8 76.0 5_656 5_656 5_656 no C9 H3 C4 158.8(8) 5_656 5_656 5_656 no C9 H3 C2 69.5(5) 5_656 5_656 5_656 no H8 H3 C4 123.1 . . . no H8 H3 C2 140.3 . . . no C4 H3 C2 89.4(6) 5_556 5_556 5_556 no H9 H4 C6 70.9 . . . no H9 H4 H5 126.6 . . . no H9 H4 H6 97.5 . . . no H9 H4 H8 37.8 . . . no H9 H4 H7 66.6 . . . no H9 H4 N1 82.4 . . . no H9 H4 O1 85.3 . . . no H9 H4 H2 49.7 . . . no H9 H4 C4 65.9 . . . no H9 H4 C1 110.6 . . . no H9 H4 C5 42.9 . . . no H9 H4 N2 120.4 . . . no H9 H4 H14 141.0 . . . no H9 H4 C1 103.7 . . . no H9 H4 H1 25.2 . . . no H9 H4 H15 162.9 . . . no H9 H4 O1 118.3 . . . no H9 H4 H13 54.0 . . . no H9 H4 C10 52.6 . . . no C6 H4 H5 58.8 . . . no C6 H4 H6 35.5 . . . no C6 H4 H8 35.5 . . . no C6 H4 H7 22.0 . . . no C6 H4 N1 42.5 . . . no C6 H4 O1 154.2 . . . no C6 H4 H2 95.7 . . . no C6 H4 C4 59.9 . . . no C6 H4 C1 164.9 . . . no C6 H4 C5 75.6 . . . no C6 H4 N2 138.7 . . . no C6 H4 H14 110.1 . . . no C6 H4 C1 46.1 . . . no C6 H4 H1 67.0 . . . no C6 H4 H15 92.0 . . . no C6 H4 O1 49.4 . . . no C6 H4 H13 115.4 . . . no C6 H4 C10 103.0 . . . no H5 H4 H6 29.3 . . . no H5 H4 H8 88.9 . . . no H5 H4 H7 60.1 . . . no H5 H4 N1 73.0 . . . no H5 H4 O1 146.8 . . . no H5 H4 H2 145.3 . . . no H5 H4 C4 100.2 . . . no H5 H4 C1 122.6 . . . no H5 H4 C5 128.1 . . . no H5 H4 N2 109.3 . . . no H5 H4 H14 55.8 . . . no H5 H4 C1 52.3 . . . no H5 H4 H1 125.2 . . . no H5 H4 H15 37.3 . . . no H5 H4 O1 30.0 . . . no H5 H4 H13 135.8 . . . no H5 H4 C10 121.3 . . . no H6 H4 H8 60.1 . . . no H6 H4 H7 31.0 . . . no H6 H4 N1 67.6 . . . no H6 H4 O1 166.0 . . . no H6 H4 H2 131.2 . . . no H6 H4 C4 91.9 . . . no H6 H4 C1 150.8 . . . no H6 H4 C5 111.2 . . . no H6 H4 N2 137.4 . . . no H6 H4 H14 74.6 . . . no H6 H4 C1 56.0 . . . no H6 H4 H1 101.1 . . . no H6 H4 H15 66.6 . . . no H6 H4 O1 41.7 . . . no H6 H4 H13 118.9 . . . no H6 H4 C10 102.8 . . . no H8 H4 H7 29.2 . . . no H8 H4 N1 65.1 . . . no H8 H4 O1 122.8 . . . no H8 H4 H2 78.6 . . . no H8 H4 C4 65.9 . . . no H8 H4 C1 148.4 . . . no H8 H4 C5 62.2 . . . no H8 H4 N2 150.3 . . . no H8 H4 H14 124.1 . . . no H8 H4 C1 78.4 . . . no H8 H4 H1 45.3 . . . no H8 H4 H15 125.5 . . . no H8 H4 O1 85.0 . . . no H8 H4 H13 80.8 . . . no H8 H4 C10 70.7 . . . no H7 H4 N1 64.4 . . . no H7 H4 O1 149.1 . . . no H7 H4 H2 105.6 . . . no H7 H4 C4 78.9 . . . no H7 H4 C1 172.8 . . . no H7 H4 C5 87.0 . . . no H7 H4 N2 160.2 . . . no H7 H4 H14 99.4 . . . no H7 H4 C1 66.2 . . . no H7 H4 H1 72.8 . . . no H7 H4 H15 97.3 . . . no H7 H4 O1 63.2 . . . no H7 H4 H13 98.6 . . . no H7 H4 C10 84.2 . . . no N1 H4 O1 126.4 . . . no N1 H4 H2 72.4 . . . no N1 H4 C4 27.1 . . . no N1 H4 C1 122.4 . . . no N1 H4 C5 56.1 . . . no N1 H4 N2 97.1 . . . no N1 H4 H14 126.0 . . . no N1 H4 C1 23.3 . . . no N1 H4 H1 62.0 . . . no N1 H4 H15 85.5 . . . no N1 H4 O1 44.9 . . . no N1 H4 H13 135.9 . . . no N1 H4 C10 133.2 . . . no O1 H4 H2 60.3 8_456 8_456 8_456 no O1 H4 C4 101.8 8_456 8_456 8_456 no O1 H4 C1 26.0 8_456 8_456 8_456 no O1 H4 C5 80.2 8_456 8_456 8_456 no O1 H4 N2 47.8 8_456 8_456 8_456 no O1 H4 H14 94.6 8_456 8_456 8_456 no O1 H4 C1 136.7 8_456 8_456 8_456 no O1 H4 H1 87.3 8_456 8_456 8_456 no O1 H4 H15 111.6 8_456 8_456 8_456 no O1 H4 O1 146.9 8_456 8_456 8_456 no O1 H4 H13 52.4 8_456 8_456 8_456 no O1 H4 C10 68.0 8_456 8_456 8_456 no H2 H4 C4 45.2 . . . no H2 H4 C1 75.8 . . . no H2 H4 C5 20.1 . . . no H2 H4 N2 73.2 . . . no H2 H4 H14 154.2 . . . no H2 H4 C1 93.3 . . . no H2 H4 H1 33.2 . . . no H2 H4 H15 136.4 . . . no H2 H4 O1 115.9 . . . no H2 H4 H13 74.3 . . . no H2 H4 C10 84.9 . . . no C4 H4 C1 106.3 . . . no C4 H4 C5 30.2 . . . no C4 H4 N2 87.3 . . . no C4 H4 H14 150.2 . . . no C4 H4 C1 49.0 . . . no C4 H4 H1 41.4 . . . no C4 H4 H15 106.7 . . . no C4 H4 O1 71.4 . . . no C4 H4 H13 113.9 . . . no C4 H4 C10 117.9 . . . no C1 H4 C5 95.2 8_456 8_456 8_456 no C1 H4 N2 27.0 8_456 8_456 8_456 no C1 H4 H14 78.6 8_456 8_456 8_456 no C1 H4 C1 120.9 8_456 8_456 8_456 no C1 H4 H1 107.7 8_456 8_456 8_456 no C1 H4 H15 86.0 8_456 8_456 8_456 no C1 H4 O1 122.9 8_456 8_456 8_456 no C1 H4 H13 74.8 8_456 8_456 8_456 no C1 H4 C10 88.9 8_456 8_456 8_456 no C5 H4 N2 88.2 . . . no C5 H4 H14 173.6 . . . no C5 H4 C1 78.9 . . . no C5 H4 H1 19.1 . . . no C5 H4 H15 135.0 . . . no C5 H4 O1 101.0 . . . no C5 H4 H13 84.1 . . . no C5 H4 C10 90.3 . . . no N2 H4 H14 85.5 8_456 8_456 8_456 no N2 H4 C1 94.0 8_456 8_456 8_456 no N2 H4 H1 105.8 8_456 8_456 8_456 no N2 H4 H15 72.9 8_456 8_456 8_456 no N2 H4 O1 99.0 8_456 8_456 8_456 no N2 H4 H13 100.0 8_456 8_456 8_456 no N2 H4 C10 115.1 8_456 8_456 8_456 no H14 H4 C1 102.8 4 4 4 no H14 H4 H1 165.9 4 4 4 no H14 H4 H15 43.7 4 4 4 no H14 H4 O1 81.3 4 4 4 no H14 H4 H13 95.8 4 4 4 no H14 H4 C10 91.2 4 4 4 no C1 H4 H1 85.1 . . . no C1 H4 H15 62.7 . . . no C1 H4 O1 22.6 . . . no C1 H4 H13 157.6 . . . no C1 H4 C10 148.8 . . . no H1 H4 H15 147.3 . . . no H1 H4 O1 104.6 . . . no H1 H4 H13 74.3 . . . no H1 H4 C10 76.5 . . . no H15 H4 O1 45.5 4 4 4 no H15 H4 H13 138.4 4 4 4 no H15 H4 C10 134.7 4 4 4 no O1 H4 H13 160.5 . . . no O1 H4 C10 144.4 . . . no H13 H4 C10 16.1 6_545 6_545 6_545 no H6 H5 C6 61.1 . . . no H6 H5 H4 104.2 . . . no H6 H5 H7 24.3 . . . no H6 H5 H9 82.9 . . . no H6 H5 N1 79.8 . . . no H6 H5 H8 49.6 . . . no H6 H5 O1 81.4 . . . no H6 H5 H15 130.6 . . . no H6 H5 C1 82.8 . . . no H6 H5 H14 118.5 . . . no H6 H5 H13 60.0 . . . no H6 H5 C12 133.9 . . . no H6 H5 C11 127.4 . . . no H6 H5 C4 85.3 . . . no H6 H5 H12 23.5 . . . no H6 H5 O1 124.2 . . . no H6 H5 H2 98.2 . . . no H6 H5 N2 153.6 . . . no H6 H5 C1 144.0 . . . no C6 H5 H4 49.9 . . . no C6 H5 H7 38.0 . . . no C6 H5 H9 30.8 . . . no C6 H5 N1 44.6 . . . no C6 H5 H8 16.9 . . . no C6 H5 O1 101.5 . . . no C6 H5 H15 155.5 . . . no C6 H5 C1 76.3 . . . no C6 H5 H14 143.3 . . . no C6 H5 H13 119.7 . . . no C6 H5 C12 164.2 . . . no C6 H5 C11 155.9 . . . no C6 H5 C4 37.4 . . . no C6 H5 H12 82.2 . . . no C6 H5 O1 72.6 . . . no C6 H5 H2 37.2 . . . no C6 H5 N2 92.5 . . . no C6 H5 C1 89.8 . . . no H4 H5 H7 80.4 . . . no H4 H5 H9 21.6 . . . no H4 H5 N1 73.0 . . . no H4 H5 H8 55.6 . . . no H4 H5 O1 134.9 . . . no H4 H5 H15 125.1 . . . no H4 H5 C1 105.5 . . . no H4 H5 H14 101.6 . . . no H4 H5 H13 160.5 . . . no H4 H5 C12 119.2 . . . no H4 H5 C11 108.2 . . . no H4 H5 C4 58.7 . . . no H4 H5 H12 116.8 . . . no H4 H5 O1 22.7 . . . no H4 H5 H2 23.8 . . . no H4 H5 N2 52.5 . . . no H4 H5 C1 41.3 . . . no H7 H5 H9 58.9 . . . no H7 H5 N1 68.0 . . . no H7 H5 H8 25.3 . . . no H7 H5 O1 94.9 . . . no H7 H5 H15 154.1 . . . no H7 H5 C1 84.8 . . . no H7 H5 H14 129.2 . . . no H7 H5 H13 84.2 . . . no H7 H5 C12 157.6 . . . no H7 H5 C11 142.8 . . . no H7 H5 C4 68.7 . . . no H7 H5 H12 44.2 . . . no H7 H5 O1 101.5 . . . no H7 H5 H2 74.5 . . . no H7 H5 N2 129.8 . . . no H7 H5 C1 121.3 . . . no H9 H5 N1 65.6 . . . no H9 H5 H8 34.0 . . . no H9 H5 O1 129.0 . . . no H9 H5 H15 146.4 . . . no H9 H5 C1 100.2 . . . no H9 H5 H14 115.2 . . . no H9 H5 H13 141.7 . . . no H9 H5 C12 140.4 . . . no H9 H5 C11 125.5 . . . no H9 H5 C4 52.9 . . . no H9 H5 H12 97.6 . . . no H9 H5 O1 43.7 . . . no H9 H5 H2 25.6 . . . no H9 H5 N2 72.8 . . . no H9 H5 C1 62.8 . . . no N1 H5 H8 59.5 . . . no N1 H5 O1 63.9 . . . no N1 H5 H15 112.0 . . . no N1 H5 C1 34.6 . . . no N1 H5 H14 161.7 . . . no N1 H5 H13 112.0 . . . no N1 H5 C12 125.6 . . . no N1 H5 C11 149.1 . . . no N1 H5 C4 14.3 . . . no N1 H5 H12 102.5 . . . no N1 H5 O1 88.7 . . . no N1 H5 H2 49.3 . . . no N1 H5 N2 81.0 . . . no N1 H5 C1 94.4 . . . no H8 H5 O1 108.4 . . . no H8 H5 H15 171.4 . . . no H8 H5 C1 87.8 . . . no H8 H5 H14 132.3 . . . no H8 H5 H13 109.6 . . . no H8 H5 C12 172.6 . . . no H8 H5 C11 147.4 . . . no H8 H5 C4 54.0 . . . no H8 H5 H12 68.1 . . . no H8 H5 O1 77.5 . . . no H8 H5 H2 50.0 . . . no H8 H5 N2 104.7 . . . no H8 H5 C1 96.8 . . . no O1 H5 H15 64.6 . . . no O1 H5 C1 29.7 . . . no O1 H5 H14 114.9 . . . no O1 H5 H13 58.2 . . . no O1 H5 C12 78.9 . . . no O1 H5 C11 102.2 . . . no O1 H5 C4 77.7 . . . no O1 H5 H12 86.1 . . . no O1 H5 O1 139.8 . . . no O1 H5 H2 111.6 . . . no O1 H5 N2 106.0 . . . no O1 H5 C1 127.9 . . . no H15 H5 C1 83.8 4 4 4 no H15 H5 H14 56.2 4 4 4 no H15 H5 H13 71.6 4 4 4 no H15 H5 C12 15.2 4 4 4 no H15 H5 C11 41.0 4 4 4 no H15 H5 C4 118.1 4 4 4 no H15 H5 H12 115.0 4 4 4 no H15 H5 O1 104.4 4 4 4 no H15 H5 H2 126.4 4 4 4 no H15 H5 N2 73.8 4 4 4 no H15 H5 C1 84.6 4 4 4 no C1 H5 H14 139.7 . . . no C1 H5 H13 84.8 . . . no C1 H5 C12 98.9 . . . no C1 H5 C11 124.8 . . . no C1 H5 C4 48.0 . . . no C1 H5 H12 98.1 . . . no C1 H5 O1 115.6 . . . no C1 H5 H2 82.0 . . . no C1 H5 N2 91.6 . . . no C1 H5 C1 112.1 . . . no H14 H5 H13 79.0 4 4 4 no H14 H5 C12 41.2 4 4 4 no H14 H5 C11 15.3 4 4 4 no H14 H5 C4 153.6 4 4 4 no H14 H5 H12 95.6 4 4 4 no H14 H5 O1 81.9 4 4 4 no H14 H5 H2 123.5 4 4 4 no H14 H5 N2 81.9 4 4 4 no H14 H5 C1 71.7 4 4 4 no H13 H5 C12 74.2 3_646 3_646 3_646 no H13 H5 C11 77.5 3_646 3_646 3_646 no H13 H5 C4 125.7 3_646 3_646 3_646 no H13 H5 H12 44.3 3_646 3_646 3_646 no H13 H5 O1 159.1 3_646 3_646 3_646 no H13 H5 H2 155.8 3_646 3_646 3_646 no H13 H5 N2 145.4 3_646 3_646 3_646 no H13 H5 C1 149.4 3_646 3_646 3_646 no C12 H5 C11 26.0 4 4 4 no C12 H5 C4 129.4 4 4 4 no C12 H5 H12 113.5 4 4 4 no C12 H5 O1 96.8 4 4 4 no C12 H5 H2 127.8 4 4 4 no C12 H5 N2 72.4 4 4 4 no C12 H5 C1 78.0 4 4 4 no C11 H5 C4 147.1 4 4 4 no C11 H5 H12 103.9 4 4 4 no C11 H5 O1 86.3 4 4 4 no C11 H5 H2 126.6 4 4 4 no C11 H5 N2 76.6 4 4 4 no C11 H5 C1 71.9 4 4 4 no C4 H5 H12 108.9 . . . no C4 H5 O1 74.7 . . . no C4 H5 H2 35.0 . . . no C4 H5 N2 72.0 . . . no C4 H5 C1 82.3 . . . no H12 H5 O1 130.4 3_646 3_646 3_646 no H12 H5 H2 118.0 3_646 3_646 3_646 no H12 H5 N2 167.6 3_646 3_646 3_646 no H12 H5 C1 146.0 3_646 3_646 3_646 no O1 H5 H2 41.6 8_456 8_456 8_456 no O1 H5 N2 37.2 8_456 8_456 8_456 no O1 H5 C1 19.9 8_456 8_456 8_456 no H2 H5 N2 55.4 . . . no H2 H5 C1 54.7 . . . no N2 H5 C1 22.0 8_456 8_456 8_456 no H5 H6 H7 135.4 . . . no H5 H6 C6 73.2 . . . no H5 H6 H4 46.5 . . . no H5 H6 H8 108.6 . . . no H5 H6 H9 72.2 . . . no H5 H6 N1 77.6 . . . no H5 H6 O1 78.5 . . . no H5 H6 C1 78.8 . . . no H5 H6 H12 149.6 . . . no H5 H6 H13 105.4 . . . no H5 H6 H15 37.6 . . . no H5 H6 H14 48.0 . . . no H5 H6 C4 80.6 . . . no H5 H6 C9 141.0 . . . no H5 H6 C10 119.7 . . . no H7 H6 C6 63.7 . . . no H7 H6 H4 89.5 . . . no H7 H6 H8 26.9 . . . no H7 H6 H9 63.7 . . . no H7 H6 N1 78.1 . . . no H7 H6 O1 121.3 . . . no H7 H6 C1 100.2 . . . no H7 H6 H12 69.1 . . . no H7 H6 H13 119.2 . . . no H7 H6 H15 169.8 . . . no H7 H6 H14 139.5 . . . no H7 H6 C4 68.2 . . . no H7 H6 C9 82.1 . . . no H7 H6 C10 104.8 . . . no C6 H6 H4 34.6 . . . no C6 H6 H8 38.3 . . . no C6 H6 H9 22.0 . . . no C6 H6 N1 42.1 . . . no C6 H6 O1 103.7 . . . no C6 H6 C1 75.7 . . . no C6 H6 H12 132.5 . . . no C6 H6 H13 166.8 . . . no C6 H6 H15 107.1 . . . no C6 H6 H14 109.6 . . . no C6 H6 C4 30.1 . . . no C6 H6 C9 145.6 . . . no C6 H6 C10 163.5 . . . no H4 H6 H8 62.9 . . . no H4 H6 H9 25.8 . . . no H4 H6 N1 66.6 . . . no H4 H6 O1 111.0 . . . no H4 H6 C1 92.4 . . . no H4 H6 H12 143.8 . . . no H4 H6 H13 150.0 . . . no H4 H6 H15 84.1 . . . no H4 H6 H14 75.0 . . . no H4 H6 C4 59.2 . . . no H4 H6 C9 158.3 . . . no H4 H6 C10 161.8 . . . no H8 H6 H9 37.2 . . . no H8 H6 N1 65.4 . . . no H8 H6 O1 125.0 . . . no H8 H6 C1 96.6 . . . no H8 H6 H12 94.2 . . . no H8 H6 H13 146.0 . . . no H8 H6 H15 145.0 . . . no H8 H6 H14 126.6 . . . no H8 H6 C4 52.6 . . . no H8 H6 C9 108.3 . . . no H8 H6 C10 131.6 . . . no H9 H6 N1 64.1 . . . no H9 H6 O1 123.7 . . . no H9 H6 C1 97.1 . . . no H9 H6 H12 124.3 . . . no H9 H6 H13 170.7 . . . no H9 H6 H15 109.7 . . . no H9 H6 H14 95.4 . . . no H9 H6 C4 52.1 . . . no H9 H6 C9 140.3 . . . no H9 H6 C10 163.9 . . . no N1 H6 O1 63.3 . . . no N1 H6 C1 34.2 . . . no N1 H6 H12 131.5 . . . no N1 H6 H13 124.7 . . . no N1 H6 H15 92.1 . . . no N1 H6 H14 125.6 . . . no N1 H6 C4 13.4 . . . no N1 H6 C9 130.1 . . . no N1 H6 C10 126.8 . . . no O1 H6 C1 29.4 . . . no O1 H6 H12 105.0 . . . no O1 H6 H13 63.5 . . . no O1 H6 H15 54.7 . . . no O1 H6 H14 99.2 . . . no O1 H6 C4 76.7 . . . no O1 H6 C9 90.4 . . . no O1 H6 C10 71.4 . . . no C1 H6 H12 119.2 . . . no C1 H6 H13 91.2 . . . no C1 H6 H15 72.2 . . . no C1 H6 H14 117.3 . . . no C1 H6 C4 47.4 . . . no C1 H6 C9 108.8 . . . no C1 H6 C10 96.0 . . . no H12 H6 H13 53.7 3_646 3_646 3_646 no H12 H6 H15 120.3 3_646 3_646 3_646 no H12 H6 H14 102.2 3_646 3_646 3_646 no H12 H6 C4 129.8 3_646 3_646 3_646 no H12 H6 C9 16.0 3_646 3_646 3_646 no H12 H6 C10 39.9 3_646 3_646 3_646 no H13 H6 H15 68.7 3_646 3_646 3_646 no H13 H6 H14 76.9 3_646 3_646 3_646 no H13 H6 C4 137.0 3_646 3_646 3_646 no H13 H6 C9 38.5 3_646 3_646 3_646 no H13 H6 C10 14.5 3_646 3_646 3_646 no H15 H6 H14 45.8 4 4 4 no H15 H6 C4 101.7 4 4 4 no H15 H6 C9 106.7 4 4 4 no H15 H6 C10 83.2 4 4 4 no H14 H6 C4 127.4 4 4 4 no H14 H6 C9 98.7 4 4 4 no H14 H6 C10 86.8 4 4 4 no C4 H6 C9 133.3 . . . no C4 H6 C10 136.5 . . . no C9 H6 C10 24.2 3_646 3_646 3_646 no H8 H7 H6 124.8 . . . no H8 H7 C6 66.8 . . . no H8 H7 H5 104.5 . . . no H8 H7 H9 39.4 . . . no H8 H7 H4 65.7 . . . no H8 H7 N1 74.2 . . . no H8 H7 H12 139.6 . . . no H8 H7 C1 102.2 . . . no H8 H7 O1 125.4 . . . no H8 H7 H1 17.6 . . . no H8 H7 C4 54.0 . . . no H8 H7 H14 95.4 . . . no H8 H7 C9 151.5 . . . no H8 H7 H13 171.1 . . . no H8 H7 H13 60.1 . . . no H8 H7 C5 27.7 . . . no H8 H7 C11 47.3 . . . no H8 H7 H2 28.4 . . . no H8 H7 C12 66.0 . . . no H6 H7 C6 59.7 . . . no H6 H7 H5 20.3 . . . no H6 H7 H9 86.2 . . . no H6 H7 H4 59.6 . . . no H6 H7 N1 75.3 . . . no H6 H7 H12 90.0 . . . no H6 H7 C1 60.6 . . . no H6 H7 O1 42.5 . . . no H6 H7 H1 126.0 . . . no H6 H7 C4 95.1 . . . no H6 H7 H14 123.7 . . . no H6 H7 C9 81.4 . . . no H6 H7 H13 46.4 . . . no H6 H7 H13 162.4 . . . no H6 H7 C5 109.8 . . . no H6 H7 C11 127.4 . . . no H6 H7 H2 98.9 . . . no H6 H7 C12 133.3 . . . no C6 H7 H5 40.5 . . . no C6 H7 H9 35.3 . . . no C6 H7 H4 20.7 . . . no C6 H7 N1 41.6 . . . no C6 H7 H12 149.3 . . . no C6 H7 C1 58.3 . . . no C6 H7 O1 68.5 . . . no C6 H7 H1 66.5 . . . no C6 H7 C4 47.2 . . . no C6 H7 H14 122.3 . . . no C6 H7 C9 140.9 . . . no C6 H7 H13 104.9 . . . no C6 H7 H13 117.1 . . . no C6 H7 C5 51.1 . . . no C6 H7 C11 97.8 . . . no C6 H7 H2 39.3 . . . no C6 H7 C12 120.3 . . . no H5 H7 H9 66.2 . . . no H5 H7 H4 39.5 . . . no H5 H7 N1 65.5 . . . no H5 H7 H12 108.8 . . . no H5 H7 C1 60.7 . . . no H5 H7 O1 51.4 . . . no H5 H7 H1 106.9 . . . no H5 H7 C4 81.7 . . . no H5 H7 H14 133.9 . . . no H5 H7 C9 101.2 . . . no H5 H7 H13 66.7 . . . no H5 H7 H13 156.0 . . . no H5 H7 C5 91.5 . . . no H5 H7 C11 115.5 . . . no H5 H7 H2 79.1 . . . no H5 H7 C12 129.6 . . . no H9 H7 H4 26.7 . . . no H9 H7 N1 66.6 . . . no H9 H7 H12 149.4 . . . no H9 H7 C1 90.7 . . . no H9 H7 O1 103.7 . . . no H9 H7 H1 48.7 . . . no H9 H7 C4 58.0 . . . no H9 H7 H14 128.9 . . . no H9 H7 C9 155.9 . . . no H9 H7 H13 131.7 . . . no H9 H7 H13 99.3 . . . no H9 H7 C5 41.6 . . . no H9 H7 C11 62.7 . . . no H9 H7 H2 24.8 . . . no H9 H7 C12 85.4 . . . no H4 H7 N1 62.3 . . . no H4 H7 H12 138.4 . . . no H4 H7 C1 77.4 . . . no H4 H7 O1 82.4 . . . no H4 H7 H1 72.0 . . . no H4 H7 C4 64.8 . . . no H4 H7 H14 141.9 . . . no H4 H7 C9 136.4 . . . no H4 H7 H13 105.4 . . . no H4 H7 H13 124.5 . . . no H4 H7 C5 60.1 . . . no H4 H7 C11 83.3 . . . no H4 H7 H2 44.1 . . . no H4 H7 C12 104.2 . . . no N1 H7 H12 141.2 . . . no N1 H7 C1 28.3 . . . no N1 H7 O1 51.6 . . . no N1 H7 H1 61.4 . . . no N1 H7 C4 21.9 . . . no N1 H7 H14 81.2 . . . no N1 H7 C9 128.7 . . . no N1 H7 H13 102.1 . . . no N1 H7 H13 91.5 . . . no N1 H7 C5 46.6 . . . no N1 H7 C11 120.8 . . . no N1 H7 H2 50.9 . . . no N1 H7 C12 139.7 . . . no H12 H7 C1 113.7 3_646 3_646 3_646 no H12 H7 O1 93.6 3_646 3_646 3_646 no H12 H7 H1 143.9 3_646 3_646 3_646 no H12 H7 C4 152.6 3_646 3_646 3_646 no H12 H7 H14 77.6 3_646 3_646 3_646 no H12 H7 C9 13.0 3_646 3_646 3_646 no H12 H7 H13 47.3 3_646 3_646 3_646 no H12 H7 H13 93.3 3_646 3_646 3_646 no H12 H7 C5 159.7 3_646 3_646 3_646 no H12 H7 C11 96.8 3_646 3_646 3_646 no H12 H7 H2 167.2 3_646 3_646 3_646 no H12 H7 C12 75.2 3_646 3_646 3_646 no C1 H7 O1 24.9 . . . no C1 H7 H1 88.2 . . . no C1 H7 C4 48.5 . . . no C1 H7 H14 74.8 . . . no C1 H7 C9 100.9 . . . no C1 H7 H13 74.9 . . . no C1 H7 H13 102.5 . . . no C1 H7 C5 74.5 . . . no C1 H7 C11 149.1 . . . no C1 H7 H2 78.7 . . . no C1 H7 C12 165.0 . . . no O1 H7 H1 112.7 . . . no O1 H7 C4 72.9 . . . no O1 H7 H14 83.2 . . . no O1 H7 C9 80.7 . . . no O1 H7 H13 50.6 . . . no O1 H7 H13 120.0 . . . no O1 H7 C5 98.1 . . . no O1 H7 C11 165.7 . . . no O1 H7 H2 99.1 . . . no O1 H7 C12 168.6 . . . no H1 H7 C4 39.8 . . . no H1 H7 H14 81.5 . . . no H1 H7 C9 151.3 . . . no H1 H7 H13 162.9 . . . no H1 H7 H13 52.6 . . . no H1 H7 C5 16.8 . . . no H1 H7 C11 62.8 . . . no H1 H7 H2 28.2 . . . no H1 H7 C12 78.4 . . . no C4 H7 H14 77.2 . . . no C4 H7 C9 143.4 . . . no C4 H7 H13 123.4 . . . no C4 H7 H13 74.3 . . . no C4 H7 C5 26.3 . . . no C4 H7 C11 101.3 . . . no C4 H7 H2 36.0 . . . no C4 H7 C12 118.2 . . . no H14 H7 C9 74.9 5_656 5_656 5_656 no H14 H7 H13 92.0 5_656 5_656 5_656 no H14 H7 H13 41.0 5_656 5_656 5_656 no H14 H7 C5 87.4 5_656 5_656 5_656 no H14 H7 C11 108.6 5_656 5_656 5_656 no H14 H7 H2 104.4 5_656 5_656 5_656 no H14 H7 C12 96.4 5_656 5_656 5_656 no C9 H7 H13 36.2 3_646 3_646 3_646 no C9 H7 H13 98.7 3_646 3_646 3_646 no C9 H7 C5 162.3 3_646 3_646 3_646 no C9 H7 C11 109.7 3_646 3_646 3_646 no C9 H7 H2 179.3 3_646 3_646 3_646 no C9 H7 C12 88.2 3_646 3_646 3_646 no H13 H7 H13 128.6 3_646 3_646 3_646 no H13 H7 C5 148.4 3_646 3_646 3_646 no H13 H7 C11 134.2 3_646 3_646 3_646 no H13 H7 H2 143.9 3_646 3_646 3_646 no H13 H7 C12 118.2 3_646 3_646 3_646 no H13 H7 C5 66.4 5_656 5_656 5_656 no H13 H7 C11 69.3 5_656 5_656 5_656 no H13 H7 H2 80.9 5_656 5_656 5_656 no H13 H7 C12 64.1 5_656 5_656 5_656 no C5 H7 C11 75.0 . . . no C5 H7 H2 17.1 . . . no C5 H7 C12 93.2 . . . no C11 H7 H2 70.6 6_545 6_545 6_545 no C11 H7 C12 22.7 6_545 6_545 6_545 no H2 H7 C12 92.0 . . . no H7 H8 C6 61.8 . . . no H7 H8 H9 110.7 . . . no H7 H8 H6 28.3 . . . no H7 H8 H4 85.1 . . . no H7 H8 N1 80.4 . . . no H7 H8 H5 50.2 . . . no H7 H8 H1 155.3 . . . no H7 H8 C5 143.0 . . . no H7 H8 C4 109.9 . . . no H7 H8 H2 142.6 . . . no H7 H8 C11 119.7 . . . no H7 H8 H13 104.8 . . . no H7 H8 H14 135.9 . . . no H7 H8 C1 61.6 . . . no H7 H8 C10 112.6 . . . no H7 H8 H12 30.0 . . . no H7 H8 C12 99.7 . . . no H7 H8 C10 103.9 . . . no H7 H8 H14 69.5 . . . no H7 H8 H13 122.5 . . . no H7 H8 O1 42.5 . . . no H7 H8 H3 144.7 . . . no C6 H8 H9 56.2 . . . no C6 H8 H6 34.9 . . . no C6 H8 H4 31.7 . . . no C6 H8 N1 45.0 . . . no C6 H8 H5 17.1 . . . no C6 H8 H1 113.5 . . . no C6 H8 C5 91.8 . . . no C6 H8 C4 70.3 . . . no C6 H8 H2 81.5 . . . no C6 H8 C11 133.7 . . . no C6 H8 H13 144.8 . . . no C6 H8 H14 141.6 . . . no C6 H8 C1 41.4 . . . no C6 H8 C10 108.3 . . . no C6 H8 H12 90.2 . . . no C6 H8 C12 140.1 . . . no C6 H8 C10 131.0 . . . no C6 H8 H14 106.5 . . . no C6 H8 H13 101.7 . . . no C6 H8 O1 34.8 . . . no C6 H8 H3 97.2 . . . no H9 H8 H6 83.1 . . . no H9 H8 H4 26.2 . . . no H9 H8 N1 77.1 . . . no H9 H8 H5 61.8 . . . no H9 H8 H1 80.5 . . . no H9 H8 C5 66.3 . . . no H9 H8 C4 75.6 . . . no H9 H8 H2 44.7 . . . no H9 H8 C11 86.5 . . . no H9 H8 H13 143.9 . . . no H9 H8 H14 86.9 . . . no H9 H8 C1 88.1 . . . no H9 H8 C10 65.2 . . . no H9 H8 H12 128.0 . . . no H9 H8 C12 108.3 . . . no H9 H8 C10 139.2 . . . no H9 H8 H14 153.3 . . . no H9 H8 H13 52.1 . . . no H9 H8 O1 90.2 . . . no H9 H8 H3 71.9 . . . no H6 H8 H4 57.0 . . . no H6 H8 N1 67.1 . . . no H6 H8 H5 21.8 . . . no H6 H8 H1 146.6 . . . no H6 H8 C5 125.4 . . . no H6 H8 C4 97.7 . . . no H6 H8 H2 116.3 . . . no H6 H8 C11 125.9 . . . no H6 H8 H13 131.0 . . . no H6 H8 H14 143.5 . . . no H6 H8 C1 52.3 . . . no H6 H8 C10 107.1 . . . no H6 H8 H12 55.3 . . . no H6 H8 C12 115.5 . . . no H6 H8 C10 125.9 . . . no H6 H8 H14 91.3 . . . no H6 H8 H13 110.0 . . . no H6 H8 O1 32.5 . . . no H6 H8 H3 130.2 . . . no H4 H8 N1 65.8 . . . no H4 H8 H5 35.6 . . . no H4 H8 H1 101.8 . . . no H4 H8 C5 83.1 . . . no H4 H8 C4 78.2 . . . no H4 H8 H2 64.6 . . . no H4 H8 C11 104.6 . . . no H4 H8 H13 164.2 . . . no H4 H8 H14 110.0 . . . no H4 H8 C1 70.1 . . . no H4 H8 C10 79.7 . . . no H4 H8 H12 107.0 . . . no H4 H8 C12 120.2 . . . no H4 H8 C10 151.0 . . . no H4 H8 H14 137.7 . . . no H4 H8 H13 70.7 . . . no H4 H8 O1 66.5 . . . no H4 H8 H3 89.3 . . . no N1 H8 H5 60.0 . . . no N1 H8 H1 81.0 . . . no N1 H8 C5 62.8 . . . no N1 H8 C4 30.9 . . . no N1 H8 H2 67.7 . . . no N1 H8 C11 158.0 . . . no N1 H8 H13 103.1 . . . no N1 H8 H14 143.7 . . . no N1 H8 C1 19.1 . . . no N1 H8 C10 142.3 . . . no N1 H8 H12 107.9 . . . no N1 H8 C12 174.0 . . . no N1 H8 C10 88.2 . . . no N1 H8 H14 76.7 . . . no N1 H8 H13 128.3 . . . no N1 H8 O1 38.3 . . . no N1 H8 H3 65.7 . . . no H5 H8 H1 129.7 . . . no H5 H8 C5 108.1 . . . no H5 H8 C4 87.1 . . . no H5 H8 H2 95.5 . . . no H5 H8 C11 124.2 . . . no H5 H8 H13 149.4 . . . no H5 H8 H14 137.5 . . . no H5 H8 C1 51.9 . . . no H5 H8 C10 100.0 . . . no H5 H8 H12 76.0 . . . no H5 H8 C12 124.5 . . . no H5 H8 C10 139.5 . . . no H5 H8 H14 108.1 . . . no H5 H8 H13 97.6 . . . no H5 H8 O1 38.1 . . . no H5 H8 H3 113.8 . . . no H1 H8 C5 21.7 . . . no H1 H8 C4 50.1 . . . no H1 H8 H2 37.2 . . . no H1 H8 C11 81.9 . . . no H1 H8 H13 64.2 . . . no H1 H8 H14 64.2 . . . no H1 H8 C1 98.2 . . . no H1 H8 C10 92.0 . . . no H1 H8 H12 151.0 . . . no H1 H8 C12 97.2 . . . no H1 H8 C10 59.4 . . . no H1 H8 H14 90.5 . . . no H1 H8 H13 81.9 . . . no H1 H8 O1 118.7 . . . no H1 H8 H3 16.5 . . . no C5 H8 C4 33.3 . . . no C5 H8 H2 22.0 . . . no C5 H8 C11 97.2 . . . no C5 H8 H13 81.6 . . . no C5 H8 H14 80.9 . . . no C5 H8 C1 81.5 . . . no C5 H8 C10 99.6 . . . no C5 H8 H12 162.7 . . . no C5 H8 C12 116.5 . . . no C5 H8 C10 73.1 . . . no C5 H8 H14 97.1 . . . no C5 H8 H13 86.0 . . . no C5 H8 O1 101.0 . . . no C5 H8 H3 6.2 . . . no C4 H8 H2 45.3 . . . no C4 H8 C11 130.5 . . . no C4 H8 H13 86.7 . . . no C4 H8 H14 113.6 . . . no C4 H8 C1 48.6 . . . no C4 H8 C10 129.7 . . . no C4 H8 H12 133.6 . . . no C4 H8 C12 146.8 . . . no C4 H8 C10 72.7 . . . no C4 H8 H14 79.5 . . . no C4 H8 H13 114.5 . . . no C4 H8 O1 68.8 . . . no C4 H8 H3 35.2 . . . no H2 H8 C11 90.3 . . . no H2 H8 H13 101.2 . . . no H2 H8 H14 77.9 . . . no H2 H8 C1 86.6 . . . no H2 H8 C10 84.4 . . . no H2 H8 H12 171.5 . . . no H2 H8 C12 114.1 . . . no H2 H8 C10 94.4 . . . no H2 H8 H14 118.6 . . . no H2 H8 H13 69.3 . . . no H2 H8 O1 102.4 . . . no H2 H8 H3 27.3 . . . no C11 H8 H13 81.5 6_545 6_545 6_545 no C11 H8 H14 18.0 6_545 6_545 6_545 no C11 H8 C1 174.6 6_545 6_545 6_545 no C11 H8 C10 25.4 6_545 6_545 6_545 no C11 H8 H12 93.7 6_545 6_545 6_545 no C11 H8 C12 24.8 6_545 6_545 6_545 no C11 H8 C10 94.9 6_545 6_545 6_545 no C11 H8 H14 117.2 6_545 6_545 6_545 no C11 H8 H13 34.7 6_545 6_545 6_545 no C11 H8 O1 158.3 6_545 6_545 6_545 no C11 H8 H3 95.5 6_545 6_545 6_545 no H13 H8 H14 71.7 5_656 5_656 5_656 no H13 H8 C1 103.4 5_656 5_656 5_656 no H13 H8 C10 106.9 5_656 5_656 5_656 no H13 H8 H12 86.9 5_656 5_656 5_656 no H13 H8 C12 71.0 5_656 5_656 5_656 no H13 H8 C10 15.0 5_656 5_656 5_656 no H13 H8 H14 41.3 5_656 5_656 5_656 no H13 H8 H13 112.2 5_656 5_656 5_656 no H13 H8 O1 112.5 5_656 5_656 5_656 no H13 H8 H3 75.5 5_656 5_656 5_656 no H14 H8 C1 162.3 6_545 6_545 6_545 no H14 H8 C10 38.0 6_545 6_545 6_545 no H14 H8 H12 107.6 6_545 6_545 6_545 no H14 H8 C12 36.6 6_545 6_545 6_545 no H14 H8 C10 82.9 6_545 6_545 6_545 no H14 H8 H14 111.8 6_545 6_545 6_545 no H14 H8 H13 40.6 6_545 6_545 6_545 no H14 H8 O1 175.5 6_545 6_545 6_545 no H14 H8 H3 78.5 6_545 6_545 6_545 no C1 H8 C10 149.5 . . . no C1 H8 H12 88.8 . . . no C1 H8 C12 159.1 . . . no C1 H8 C10 89.8 . . . no C1 H8 H14 68.2 . . . no C1 H8 H13 139.9 . . . no C1 H8 O1 20.6 . . . no C1 H8 H3 83.8 . . . no C10 H8 H12 96.1 6_545 6_545 6_545 no C10 H8 C12 43.1 6_545 6_545 6_545 no C10 H8 C10 119.9 6_545 6_545 6_545 no C10 H8 H14 140.7 6_545 6_545 6_545 no C10 H8 H13 15.4 6_545 6_545 6_545 no C10 H8 O1 137.6 6_545 6_545 6_545 no C10 H8 H3 100.5 6_545 6_545 6_545 no H12 H8 C12 71.1 3_646 3_646 3_646 no H12 H8 C10 92.7 3_646 3_646 3_646 no H12 H8 H14 66.0 3_646 3_646 3_646 no H12 H8 H13 110.4 3_646 3_646 3_646 no H12 H8 O1 71.5 3_646 3_646 3_646 no H12 H8 H3 158.6 3_646 3_646 3_646 no C12 H8 C10 86.0 6_545 6_545 6_545 no C12 H8 H14 97.7 6_545 6_545 6_545 no C12 H8 H13 56.6 6_545 6_545 6_545 no C12 H8 O1 142.2 6_545 6_545 6_545 no C12 H8 H3 113.1 6_545 6_545 6_545 no C10 H8 H14 34.9 5_656 5_656 5_656 no C10 H8 H13 122.6 5_656 5_656 5_656 no C10 H8 O1 101.5 5_656 5_656 5_656 no C10 H8 H3 67.3 5_656 5_656 5_656 no H14 H8 H13 151.6 5_656 5_656 5_656 no H14 H8 O1 72.1 5_656 5_656 5_656 no H14 H8 H3 92.7 5_656 5_656 5_656 no H13 H8 O1 135.2 6_545 6_545 6_545 no H13 H8 H3 87.7 6_545 6_545 6_545 no O1 H8 H3 103.9 . . . no H4 H9 C6 60.4 . . . no H4 H9 H8 115.9 . . . no H4 H9 H7 86.7 . . . no H4 H9 H5 31.8 . . . no H4 H9 H6 56.6 . . . no H4 H9 N1 74.5 . . . no H4 H9 H2 112.8 . . . no H4 H9 H1 146.1 . . . no H4 H9 C5 123.5 . . . no H4 H9 C4 97.1 . . . no H4 H9 O1 76.1 . . . no H4 H9 H13 112.7 . . . no H4 H9 C10 114.4 . . . no H4 H9 C11 136.9 . . . no H4 H9 C1 55.4 . . . no H4 H9 H14 152.7 . . . no H4 H9 C1 62.3 . . . no H4 H9 H3 125.1 . . . no H4 H9 N2 47.8 . . . no H4 H9 C9 96.0 . . . no C6 H9 H8 57.7 . . . no C6 H9 H7 34.3 . . . no C6 H9 H5 31.7 . . . no C6 H9 H6 20.7 . . . no C6 H9 N1 41.2 . . . no C6 H9 H2 122.5 . . . no C6 H9 H1 107.1 . . . no C6 H9 C5 105.3 . . . no C6 H9 C4 72.1 . . . no C6 H9 O1 135.5 . . . no C6 H9 H13 147.4 . . . no C6 H9 C10 130.5 . . . no C6 H9 C11 122.3 . . . no C6 H9 C1 114.1 . . . no C6 H9 H14 129.2 . . . no C6 H9 C1 28.8 . . . no C6 H9 H3 108.1 . . . no C6 H9 N2 97.6 . . . no C6 H9 C9 112.5 . . . no H8 H9 H7 29.9 . . . no H8 H9 H5 84.2 . . . no H8 H9 H6 59.7 . . . no H8 H9 N1 70.5 . . . no H8 H9 H2 112.6 . . . no H8 H9 H1 70.2 . . . no H8 H9 C5 87.8 . . . no H8 H9 C4 79.0 . . . no H8 H9 O1 166.5 . . . no H8 H9 H13 109.8 . . . no H8 H9 C10 94.0 . . . no H8 H9 C11 71.7 . . . no H8 H9 C1 171.4 . . . no H8 H9 H14 72.5 . . . no H8 H9 C1 71.7 . . . no H8 H9 H3 89.0 . . . no H8 H9 N2 152.2 . . . no H8 H9 C9 92.7 . . . no H7 H9 H5 55.0 . . . no H7 H9 H6 30.1 . . . no H7 H9 N1 65.4 . . . no H7 H9 H2 135.5 . . . no H7 H9 H1 98.0 . . . no H7 H9 C5 110.4 . . . no H7 H9 C4 88.4 . . . no H7 H9 O1 158.5 . . . no H7 H9 H13 119.9 . . . no H7 H9 C10 101.4 . . . no H7 H9 C11 88.2 . . . no H7 H9 C1 141.6 . . . no H7 H9 H14 95.5 . . . no H7 H9 C1 58.7 . . . no H7 H9 H3 112.5 . . . no H7 H9 N2 130.8 . . . no H7 H9 C9 89.7 . . . no H5 H9 H6 24.9 . . . no H5 H9 N1 62.4 . . . no H5 H9 H2 132.6 . . . no H5 H9 H1 137.5 . . . no H5 H9 C5 127.9 . . . no H5 H9 C4 93.3 . . . no H5 H9 O1 107.5 . . . no H5 H9 H13 127.0 . . . no H5 H9 C10 118.0 . . . no H5 H9 C11 127.0 . . . no H5 H9 C1 87.2 . . . no H5 H9 H14 142.4 . . . no H5 H9 C1 47.4 . . . no H5 H9 H3 130.6 . . . no H5 H9 N2 77.7 . . . no H5 H9 C9 96.5 . . . no H6 H9 N1 61.8 . . . no H6 H9 H2 142.9 . . . no H6 H9 H1 122.6 . . . no H6 H9 C5 125.3 . . . no H6 H9 C4 92.8 . . . no H6 H9 O1 131.0 . . . no H6 H9 H13 127.0 . . . no H6 H9 C10 111.4 . . . no H6 H9 C11 109.5 . . . no H6 H9 C1 111.6 . . . no H6 H9 H14 121.5 . . . no H6 H9 C1 48.6 . . . no H6 H9 H3 128.0 . . . no H6 H9 N2 102.2 . . . no H6 H9 C9 92.2 . . . no N1 H9 H2 81.3 . . . no N1 H9 H1 77.0 . . . no N1 H9 C5 66.4 . . . no N1 H9 C4 31.8 . . . no N1 H9 O1 120.6 . . . no N1 H9 H13 170.5 . . . no N1 H9 C10 164.5 . . . no N1 H9 C11 139.5 . . . no N1 H9 C1 105.4 . . . no N1 H9 H14 131.0 . . . no N1 H9 C1 15.0 . . . no N1 H9 H3 69.3 . . . no N1 H9 N2 82.4 . . . no N1 H9 C9 153.5 . . . no H2 H9 H1 44.0 . . . no H2 H9 C5 25.4 . . . no H2 H9 C4 51.2 . . . no H2 H9 O1 64.7 . . . no H2 H9 H13 90.0 . . . no H2 H9 C10 105.2 . . . no H2 H9 C11 100.4 . . . no H2 H9 C1 73.6 . . . no H2 H9 H14 84.3 . . . no H2 H9 C1 94.3 . . . no H2 H9 H3 23.8 . . . no H2 H9 N2 67.7 . . . no H2 H9 C9 124.9 . . . no H1 H9 C5 24.3 . . . no H1 H9 C4 49.8 . . . no H1 H9 O1 103.5 . . . no H1 H9 H13 94.1 . . . no H1 H9 C10 97.6 . . . no H1 H9 C11 77.0 . . . no H1 H9 C1 116.9 . . . no H1 H9 H14 60.7 . . . no H1 H9 C1 91.5 . . . no H1 H9 H3 23.6 . . . no H1 H9 N2 110.4 . . . no H1 H9 C9 117.5 . . . no C5 H9 C4 34.8 . . . no C5 H9 O1 90.1 . . . no C5 H9 H13 104.1 . . . no C5 H9 C10 113.9 . . . no C5 H9 C11 98.3 . . . no C5 H9 C1 97.6 . . . no C5 H9 H14 81.2 . . . no C5 H9 C1 81.2 . . . no C5 H9 H3 2.9 . . . no C5 H9 N2 87.0 . . . no C5 H9 C9 135.4 . . . no C4 H9 O1 106.4 . . . no C4 H9 H13 138.8 . . . no C4 H9 C10 147.3 . . . no C4 H9 C11 125.5 . . . no C4 H9 C1 101.6 . . . no C4 H9 H14 110.1 . . . no C4 H9 C1 46.5 . . . no C4 H9 H3 37.6 . . . no C4 H9 N2 81.2 . . . no C4 H9 C9 166.5 . . . no O1 H9 H13 57.9 8_456 8_456 8_456 no O1 H9 C10 74.7 8_456 8_456 8_456 no O1 H9 C11 95.4 8_456 8_456 8_456 no O1 H9 C1 21.4 8_456 8_456 8_456 no O1 H9 H14 93.9 8_456 8_456 8_456 no O1 H9 C1 121.2 8_456 8_456 8_456 no O1 H9 H3 88.3 8_456 8_456 8_456 no O1 H9 N2 40.7 8_456 8_456 8_456 no O1 H9 C9 79.5 8_456 8_456 8_456 no H13 H9 C10 18.4 6_545 6_545 6_545 no H13 H9 C11 38.4 6_545 6_545 6_545 no H13 H9 C1 75.5 6_545 6_545 6_545 no H13 H9 H14 43.5 6_545 6_545 6_545 no H13 H9 C1 174.4 6_545 6_545 6_545 no H13 H9 H3 101.3 6_545 6_545 6_545 no H13 H9 N2 97.9 6_545 6_545 6_545 no H13 H9 C9 34.9 6_545 6_545 6_545 no C10 H9 C11 26.4 6_545 6_545 6_545 no C10 H9 C1 90.0 6_545 6_545 6_545 no C10 H9 H14 38.4 6_545 6_545 6_545 no C10 H9 C1 159.3 6_545 6_545 6_545 no C10 H9 H3 111.2 6_545 6_545 6_545 no C10 H9 N2 113.1 6_545 6_545 6_545 no C10 H9 C9 21.6 6_545 6_545 6_545 no C11 H9 C1 113.9 6_545 6_545 6_545 no C11 H9 H14 17.1 6_545 6_545 6_545 no C11 H9 C1 143.4 6_545 6_545 6_545 no C11 H9 H3 96.2 6_545 6_545 6_545 no C11 H9 N2 136.1 6_545 6_545 6_545 no C11 H9 C9 41.1 6_545 6_545 6_545 no C1 H9 H14 114.8 8_456 8_456 8_456 no C1 H9 C1 102.4 8_456 8_456 8_456 no C1 H9 H3 96.7 8_456 8_456 8_456 no C1 H9 N2 23.1 8_456 8_456 8_456 no C1 H9 C9 88.1 8_456 8_456 8_456 no H14 H9 C1 140.5 6_545 6_545 6_545 no H14 H9 H3 79.1 6_545 6_545 6_545 no H14 H9 N2 133.2 6_545 6_545 6_545 no H14 H9 C9 56.8 6_545 6_545 6_545 no C1 H9 H3 84.1 . . . no C1 H9 N2 80.6 . . . no C1 H9 C9 140.7 . . . no H3 H9 N2 87.0 . . . no H3 H9 C9 132.8 . . . no N2 H9 C9 109.9 8_456 8_456 8_456 no C3 H10 C4 37.4(8) . . . no C3 H10 C2 35.3(8) . . . no C3 H10 H15 115.9(15) . . . no C3 H10 H3 92.2(13) . . . no C3 H10 O1 168.7(14) . . . no C3 H10 C5 71.4(10) . . . no C3 H10 C12 97.5(12) . . . no C3 H10 C7 67.9(10) . . . no C3 H10 H2 113.7(13) . . . no C3 H10 C1 166.0(13) . . . no C3 H10 N1 22.3(8) . . . no C3 H10 N2 21.5(8) . . . no C3 H10 H2 70.9(11) . . . no C3 H10 H1 70.9(11) . . . no C3 H10 N2 143.5(13) . . . no C3 H10 H11 59.4(11) . . . no C4 H10 C2 72.7(6) . . . no C4 H10 H15 153.2(12) . . . no C4 H10 H3 54.9(7) . . . no C4 H10 O1 141.6(9) . . . no C4 H10 C5 34.0(3) . . . no C4 H10 C12 134.9(9) . . . no C4 H10 C7 105.3(8) . . . no C4 H10 H2 91.8(8) . . . no C4 H10 C1 130.7(7) . . . no C4 H10 N1 15.1(2) . . . no C4 H10 N2 58.9(5) . . . no C4 H10 H2 35.5(5) . . . no C4 H10 H1 35.6(5) . . . no C4 H10 N2 107.2(6) . . . no C4 H10 H11 63.2(7) . . . no C2 H10 H15 80.6(9) . . . no C2 H10 H3 127.4(10) . . . no C2 H10 O1 142.8(8) . . . no C2 H10 C5 106.7(7) . . . no C2 H10 C12 62.2(5) . . . no C2 H10 C7 32.6(3) . . . no C2 H10 H2 127.3(8) . . . no C2 H10 C1 154.7(8) . . . no C2 H10 N1 57.6(4) . . . no C2 H10 N2 13.9(2) . . . no C2 H10 H2 105.2(8) . . . no C2 H10 H1 105.0(8) . . . no C2 H10 N2 168.9(7) . . . no C2 H10 H11 68.4(6) . . . no H15 H10 H3 151.2(12) . . . no H15 H10 O1 64.9(8) . . . no H15 H10 C5 171.8(10) . . . no H15 H10 C12 18.4(6) . . . no H15 H10 C7 48.0(7) . . . no H15 H10 H2 107.1(10) . . . no H15 H10 C1 75.1(8) . . . no H15 H10 N1 138.2(10) . . . no H15 H10 N2 94.5(9) . . . no H15 H10 H2 167.3(11) . . . no H15 H10 H1 161.3(10) . . . no H15 H10 N2 98.3(9) . . . no H15 H10 H11 109.7(9) . . . no H3 H10 O1 88.9(8) . . . no H3 H10 C5 20.9(6) . . . no H3 H10 C12 169.2(10) . . . no H3 H10 C7 159.7(10) . . . no H3 H10 H2 63.3(9) . . . no H3 H10 C1 76.2(8) . . . no H3 H10 N1 69.9(7) . . . no H3 H10 N2 113.7(8) . . . no H3 H10 H2 27.7(7) . . . no H3 H10 H1 24.6(7) . . . no H3 H10 N2 52.9(7) . . . no H3 H10 H11 89.2(9) . . . no O1 H10 C5 108.8(7) 4_554 4_554 4_554 no O1 H10 C12 82.6(5) 4_554 4_554 4_554 no O1 H10 C7 111.5(6) 4_554 4_554 4_554 no O1 H10 H2 57.1(7) 4_554 4_554 4_554 no O1 H10 C1 22.7(2) 4_554 4_554 4_554 no O1 H10 N1 155.4(7) 4_554 4_554 4_554 no O1 H10 N2 155.2(6) 4_554 4_554 4_554 no O1 H10 H2 106.3(7) 4_554 4_554 4_554 no O1 H10 H1 112.1(7) 4_554 4_554 4_554 no O1 H10 N2 41.6(3) 4_554 4_554 4_554 no O1 H10 H11 109.5(7) 4_554 4_554 4_554 no C5 H10 C12 168.6(8) . . . no C5 H10 C7 139.2(7) . . . no C5 H10 H2 71.8(6) . . . no C5 H10 C1 97.1(6) . . . no C5 H10 N1 49.1(3) . . . no C5 H10 N2 92.8(6) . . . no C5 H10 H2 15.0(4) . . . no C5 H10 H1 13.9(4) . . . no C5 H10 N2 73.8(4) . . . no C5 H10 H11 77.0(6) . . . no C12 H10 C7 29.6(2) . . . no C12 H10 H2 116.3(8) . . . no C12 H10 C1 93.5(6) . . . no C12 H10 N1 119.8(6) . . . no C12 H10 N2 76.1(5) . . . no C12 H10 H2 162.7(8) . . . no C12 H10 H1 159.6(8) . . . no C12 H10 N2 116.6(6) . . . no C12 H10 H11 99.8(7) . . . no C7 H10 H2 127.6(8) . . . no C7 H10 C1 122.8(6) . . . no C7 H10 N1 90.2(5) . . . no C7 H10 N2 46.5(3) . . . no C7 H10 H2 136.7(8) . . . no C7 H10 H1 135.7(8) . . . no C7 H10 N2 145.1(7) . . . no C7 H10 H11 84.3(6) . . . no H2 H10 C1 68.2(7) 5_556 5_556 5_556 no H2 H10 N1 100.7(7) 5_556 5_556 5_556 no H2 H10 N2 122.7(7) 5_556 5_556 5_556 no H2 H10 H2 60.3(8) 5_556 5_556 5_556 no H2 H10 H1 84.0(8) 5_556 5_556 5_556 no H2 H10 N2 63.6(6) 5_556 5_556 5_556 no H2 H10 H11 59.8(7) 5_556 5_556 5_556 no C1 H10 N1 145.6(6) 4_554 4_554 4_554 no C1 H10 N2 167.4(6) 4_554 4_554 4_554 no C1 H10 H2 100.1(6) 4_554 4_554 4_554 no C1 H10 H1 96.0(6) 4_554 4_554 4_554 no C1 H10 N2 23.5(2) 4_554 4_554 4_554 no C1 H10 H11 127.0(7) 4_554 4_554 4_554 no N1 H10 N2 43.8(3) . . . no N1 H10 H2 49.4(5) . . . no N1 H10 H1 49.7(5) . . . no N1 H10 N2 122.1(5) . . . no N1 H10 H11 59.6(5) . . . no N2 H10 H2 91.5(6) . . . no N2 H10 H1 91.8(6) . . . no N2 H10 N2 163.1(6) . . . no N2 H10 H11 63.0(5) . . . no H2 H10 H1 28.8(6) . . . no H2 H10 N2 78.2(5) . . . no H2 H10 H11 63.4(7) . . . no H1 H10 N2 72.6(5) . . . no H1 H10 H11 88.8(7) . . . no N2 H10 H11 121.9(7) 4_554 4_554 4_554 no C8 H11 C7 34.6(10) . . . no C8 H11 C9 34.3(10) . . . no C8 H11 H12 59.7(15) . . . no C8 H11 N2 97.9(17) . . . no C8 H11 H3 127.6(19) . . . no C8 H11 C2 68.3(14) . . . no C8 H11 C5 126.2(18) . . . no C8 H11 C3 142.4(18) . . . no C8 H11 C4 155.8(19) . . . no C8 H11 H1 108.8(17) . . . no C8 H11 H2 135.5(19) . . . no C8 H11 C12 20.7(10) . . . no C8 H11 N1 135.5(18) . . . no C8 H11 C10 21.1(11) . . . no C8 H11 C2 118.8(17) . . . no C8 H11 C1 114.4(17) . . . no C8 H11 N2 108.2(17) . . . no C8 H11 H10 143.7(18) . . . no C7 H11 C9 69.0(9) . . . no C7 H11 H12 94.3(13) . . . no C7 H11 N2 63.3(7) . . . no C7 H11 H3 110.2(12) . . . no C7 H11 C2 33.7(4) . . . no C7 H11 C5 117.7(10) . . . no C7 H11 C3 162.3(12) . . . no C7 H11 C4 145.4(12) . . . no C7 H11 H1 106.9(10) . . . no C7 H11 H2 135.6(12) . . . no C7 H11 C12 13.9(3) . . . no C7 H11 N1 123.6(11) . . . no C7 H11 C10 55.7(7) . . . no C7 H11 C2 142.1(12) . . . no C7 H11 C1 114.2(10) . . . no C7 H11 N2 122.4(11) . . . no C7 H11 H10 176.3(12) . . . no C9 H11 H12 25.3(7) . . . no C9 H11 N2 132.3(13) . . . no C9 H11 H3 130.2(13) . . . no C9 H11 C2 102.7(11) . . . no C9 H11 C5 119.5(11) . . . no C9 H11 C3 111.2(10) . . . no C9 H11 C4 133.4(11) . . . no C9 H11 H1 102.9(11) . . . no C9 H11 H2 116.7(11) . . . no C9 H11 C12 55.1(7) . . . no C9 H11 N1 129.4(10) . . . no C9 H11 C10 13.2(3) . . . no C9 H11 C2 91.0(8) . . . no C9 H11 C1 106.6(9) . . . no C9 H11 N2 89.8(8) . . . no C9 H11 H10 109.5(10) . . . no H12 H11 N2 157.6(15) . . . no H12 H11 H3 122.1(14) . . . no H12 H11 C2 128.0(14) . . . no H12 H11 C5 108.3(11) . . . no H12 H11 C3 87.1(10) . . . no H12 H11 C4 110.9(11) . . . no H12 H11 H1 96.1(11) . . . no H12 H11 H2 98.8(12) . . . no H12 H11 C12 80.4(11) . . . no H12 H11 N1 115.1(11) . . . no H12 H11 C10 38.6(8) . . . no H12 H11 C2 69.9(9) . . . no H12 H11 C1 96.7(10) . . . no H12 H11 N2 75.6(9) . . . no H12 H11 H10 84.3(10) . . . no N2 H11 H3 69.0(9) . . . no N2 H11 C2 29.6(3) . . . no N2 H11 C5 83.1(8) . . . no N2 H11 C3 114.6(10) . . . no N2 H11 C4 90.2(9) . . . no N2 H11 H1 89.8(9) . . . no N2 H11 H2 97.1(10) . . . no N2 H11 C12 77.2(8) . . . no N2 H11 N1 81.1(8) . . . no N2 H11 C10 119.0(10) . . . no N2 H11 C2 128.3(10) . . . no N2 H11 C1 94.0(8) . . . no N2 H11 N2 116.4(9) . . . no N2 H11 H10 118.2(11) . . . no H3 H11 C2 88.6(10) 4 4 4 no H3 H11 C5 14.2(6) 4 4 4 no H3 H11 C3 83.6(10) 4 4 4 no H3 H11 C4 76.6(9) 4 4 4 no H3 H11 H1 27.5(7) 4 4 4 no H3 H11 H2 29.9(7) 4 4 4 no H3 H11 C12 118.3(10) 4 4 4 no H3 H11 N1 93.9(10) 4 4 4 no H3 H11 C10 131.0(11) 4 4 4 no H3 H11 C2 107.3(11) 4 4 4 no H3 H11 C1 117.0(11) 4 4 4 no H3 H11 N2 123.3(12) 4 4 4 no H3 H11 H10 73.3(9) 4 4 4 no C2 H11 C5 101.0(8) . . . no C2 H11 C3 141.5(11) . . . no C2 H11 C4 117.0(10) . . . no C2 H11 H1 99.6(9) . . . no C2 H11 H2 118.6(10) . . . no C2 H11 C12 47.6(5) . . . no C2 H11 N1 101.7(8) . . . no C2 H11 C10 89.4(8) . . . no C2 H11 C2 144.7(10) . . . no C2 H11 C1 105.2(8) . . . no C2 H11 N2 124.3(9) . . . no C2 H11 H10 147.6(11) . . . no C5 H11 C3 78.3(7) 4 4 4 no C5 H11 C4 77.3(7) 4 4 4 no C5 H11 H1 18.0(5) 4 4 4 no C5 H11 H2 18.6(5) 4 4 4 no C5 H11 C12 122.6(8) 4 4 4 no C5 H11 N1 98.1(8) 4 4 4 no C5 H11 C10 123.3(8) 4 4 4 no C5 H11 C2 100.1(8) 4 4 4 no C5 H11 C1 119.3(9) 4 4 4 no C5 H11 N2 119.3(9) 4 4 4 no C5 H11 H10 65.9(6) 4 4 4 no C3 H11 C4 24.6(2) 8_556 8_556 8_556 no C3 H11 H1 90.5(9) 8_556 8_556 8_556 no C3 H11 H2 61.1(7) 8_556 8_556 8_556 no C3 H11 C12 158.1(9) 8_556 8_556 8_556 no C3 H11 N1 41.8(4) 8_556 8_556 8_556 no C3 H11 C10 123.6(8) 8_556 8_556 8_556 no C3 H11 C2 24.4(2) 8_556 8_556 8_556 no C3 H11 C1 48.1(4) 8_556 8_556 8_556 no C3 H11 N2 41.1(3) 8_556 8_556 8_556 no C3 H11 H10 14.5(3) 8_556 8_556 8_556 no C4 H11 H1 93.9(9) 8_556 8_556 8_556 no C4 H11 H2 65.1(7) 8_556 8_556 8_556 no C4 H11 C12 154.0(9) 8_556 8_556 8_556 no C4 H11 N1 23.9(2) 8_556 8_556 8_556 no C4 H11 C10 144.2(9) 8_556 8_556 8_556 no C4 H11 C2 42.4(4) 8_556 8_556 8_556 no C4 H11 C1 42.0(4) 8_556 8_556 8_556 no C4 H11 N2 48.3(4) 8_556 8_556 8_556 no C4 H11 H10 33.5(4) 8_556 8_556 8_556 no H1 H11 H2 29.8(6) 4 4 4 no H1 H11 C12 108.5(9) 4 4 4 no H1 H11 N1 115.7(10) 4 4 4 no H1 H11 C10 105.6(9) 4 4 4 no H1 H11 C2 108.9(9) 4 4 4 no H1 H11 C1 135.6(10) 4 4 4 no H1 H11 N2 130.3(10) 4 4 4 no H1 H11 H10 76.7(8) 4 4 4 no H2 H11 C12 138.3(10) 4 4 4 no H2 H11 N1 88.2(8) 4 4 4 no H2 H11 C10 125.0(9) 4 4 4 no H2 H11 C2 81.9(8) 4 4 4 no H2 H11 C1 106.0(9) 4 4 4 no H2 H11 N2 101.9(9) 4 4 4 no H2 H11 H10 48.0(7) 4 4 4 no C12 H11 N1 130.2(9) . . . no C12 H11 C10 41.8(4) . . . no C12 H11 C2 134.0(9) . . . no C12 H11 C1 115.5(8) . . . no C12 H11 N2 117.7(8) . . . no C12 H11 H10 164.2(10) . . . no N1 H11 C10 134.3(9) 8_556 8_556 8_556 no N1 H11 C2 47.2(4) 8_556 8_556 8_556 no N1 H11 C1 23.5(2) 8_556 8_556 8_556 no N1 H11 N2 40.3(3) 8_556 8_556 8_556 no N1 H11 H10 54.5(5) 8_556 8_556 8_556 no C10 H11 C2 102.1(7) . . . no C10 H11 C1 110.8(8) . . . no C10 H11 N2 97.4(7) . . . no C10 H11 H10 122.8(8) . . . no C2 H11 C1 39.5(3) 8_556 8_556 8_556 no C2 H11 N2 21.9(2) 8_556 8_556 8_556 no C2 H11 H10 34.3(4) 8_556 8_556 8_556 no C1 H11 N2 22.3(2) 8_556 8_556 8_556 no C1 H11 H10 62.7(5) 8_556 8_556 8_556 no N2 H11 H10 54.0(5) 8_556 8_556 8_556 no C9 H12 C8 36.3(11) . . . no C9 H12 C10 33.7(9) . . . no C9 H12 H11 62.5(16) . . . no C9 H12 H13 55.9(13) . . . no C9 H12 H7 134.2 . . . no C9 H12 H6 118.7 . . . no C9 H12 H1 80.6(15) . . . no C9 H12 H8 143.9 . . . no C9 H12 C11 19.7(10) . . . no C9 H12 C7 22.8(11) . . . no C9 H12 H5 116.0 . . . no C9 H12 C7 143.1(19) . . . no C9 H12 C6 129.1(17) . . . no C9 H12 C2 120.4(18) . . . no C9 H12 H3 84.8(16) . . . no C8 H12 C10 70.0(10) . . . no C8 H12 H11 26.2(7) . . . no C8 H12 H13 92.2(13) . . . no C8 H12 H7 156.4 . . . no C8 H12 H6 152.5 . . . no C8 H12 H1 98.8(11) . . . no C8 H12 H8 157.1 . . . no C8 H12 C11 56.0(7) . . . no C8 H12 C7 13.5(3) . . . no C8 H12 H5 151.5 . . . no C8 H12 C7 115.6(10) . . . no C8 H12 C6 158.2(12) . . . no C8 H12 C2 90.3(8) . . . no C8 H12 H3 87.5(9) . . . no C10 H12 H11 96.1(14) . . . no C10 H12 H13 22.2(6) . . . no C10 H12 H7 104.5 . . . no C10 H12 H6 86.2 . . . no C10 H12 H1 66.0(8) . . . no C10 H12 H8 114.9 . . . no C10 H12 C11 14.0(4) . . . no C10 H12 C7 56.5(7) . . . no C10 H12 H5 82.7 . . . no C10 H12 C7 149.5(11) . . . no C10 H12 C6 97.6(9) . . . no C10 H12 C2 142.6(11) . . . no C10 H12 H3 83.9(9) . . . no H11 H12 H13 118.3(16) . . . no H11 H12 H7 148.2 . . . no H11 H12 H6 165.4 . . . no H11 H12 H1 111.0(12) . . . no H11 H12 H8 140.7 . . . no H11 H12 C11 82.2(11) . . . no H11 H12 C7 39.7(8) . . . no H11 H12 H5 171.5 . . . no H11 H12 C7 93.3(10) . . . no H11 H12 C6 156.7(12) . . . no H11 H12 C2 68.7(9) . . . no H11 H12 H3 90.6(11) . . . no H13 H12 H7 84.3 . . . no H13 H12 H6 64.8 . . . no H13 H12 H1 60.0(9) . . . no H13 H12 H8 94.6 . . . no H13 H12 C11 36.1(8) . . . no H13 H12 C7 78.7(11) . . . no H13 H12 H5 60.8 . . . no H13 H12 C7 137.7(12) . . . no H13 H12 C6 76.7(9) . . . no H13 H12 C2 147.1(11) . . . no H13 H12 H3 84.1(10) . . . no H7 H12 H6 20.8 3_656 3_656 3_656 no H7 H12 H1 99.6 3_656 3_656 3_656 no H7 H12 H8 10.4 3_656 3_656 3_656 no H7 H12 C11 117.3 3_656 3_656 3_656 no H7 H12 C7 150.8 3_656 3_656 3_656 no H7 H12 H5 27.0 3_656 3_656 3_656 no H7 H12 C7 81.2 3_656 3_656 3_656 no H7 H12 C6 8.8 3_656 3_656 3_656 no H7 H12 C2 105.3 3_656 3_656 3_656 no H7 H12 H3 115.2 3_656 3_656 3_656 no H6 H12 H1 83.1 3_656 3_656 3_656 no H6 H12 H8 30.4 3_656 3_656 3_656 no H6 H12 C11 99.8 3_656 3_656 3_656 no H6 H12 C7 140.3 3_656 3_656 3_656 no H6 H12 H5 6.9 3_656 3_656 3_656 no H6 H12 C7 91.9 3_656 3_656 3_656 no H6 H12 C6 12.3 3_656 3_656 3_656 no H6 H12 C2 117.2 3_656 3_656 3_656 no H6 H12 H3 103.9 3_656 3_656 3_656 no H1 H12 H8 103.6 5_656 5_656 5_656 no H1 H12 C11 71.0(7) 5_656 5_656 5_656 no H1 H12 C7 92.2(8) 5_656 5_656 5_656 no H1 H12 H5 76.3 5_656 5_656 5_656 no H1 H12 C7 83.5(8) 5_656 5_656 5_656 no H1 H12 C6 91.8(8) 5_656 5_656 5_656 no H1 H12 C2 87.1(8) 5_656 5_656 5_656 no H1 H12 H3 26.5(6) 5_656 5_656 5_656 no H8 H12 C11 127.6 3_656 3_656 3_656 no H8 H12 C7 157.0 3_656 3_656 3_656 no H8 H12 H5 35.9 3_656 3_656 3_656 no H8 H12 C7 72.4 3_656 3_656 3_656 no H8 H12 C6 18.2 3_656 3_656 3_656 no H8 H12 C2 95.7 3_656 3_656 3_656 no H8 H12 H3 115.0 3_656 3_656 3_656 no C11 H12 C7 42.5(4) . . . no C11 H12 H5 96.5 . . . no C11 H12 C7 150.3(9) . . . no C11 H12 C6 110.9(7) . . . no C11 H12 C2 134.4(9) . . . no C11 H12 H3 83.6(7) . . . no C7 H12 H5 138.4 . . . no C7 H12 C7 126.9(8) . . . no C7 H12 C6 148.8(9) . . . no C7 H12 C2 101.8(7) . . . no C7 H12 H3 86.5(7) . . . no H5 H12 C7 91.9 3_656 3_656 3_656 no H5 H12 C6 18.2 3_656 3_656 3_656 no H5 H12 C2 117.0 3_656 3_656 3_656 no H5 H12 H3 97.6 3_656 3_656 3_656 no C7 H12 C6 84.3(7) 8_556 8_556 8_556 no C7 H12 C2 25.3(2) 8_556 8_556 8_556 no C7 H12 H3 67.0(6) 8_556 8_556 8_556 no C6 H12 C2 109.3(8) 3_656 3_656 3_656 no C6 H12 H3 109.5(8) 3_656 3_656 3_656 no C2 H12 H3 63.2(6) 8_556 8_556 8_556 no C10 H13 C11 38.6(10) . . . no C10 H13 C9 34.1(10) . . . no C10 H13 H14 62.9(14) . . . no C10 H13 H12 58.7(14) . . . no C10 H13 O1 130.1(17) . . . no C10 H13 H6 118.1 . . . no C10 H13 H1 88.8(16) . . . no C10 H13 H9 81.3 . . . no C10 H13 H8 108.6 . . . no C10 H13 H5 132.5 . . . no C10 H13 C12 24.2(10) . . . no C10 H13 H15 177.1(17) . . . no C10 H13 C8 19.1(10) . . . no C10 H13 H7 103.7 . . . no C10 H13 H4 83.6 . . . no C10 H13 H7 107.6 . . . no C10 H13 H8 66.1 . . . no C10 H13 H14 139.1(17) . . . no C10 H13 H2 110.8(16) . . . no C11 H13 C9 72.7(9) . . . no C11 H13 H14 24.4(6) . . . no C11 H13 H12 97.3(14) . . . no C11 H13 O1 128.9(10) . . . no C11 H13 H6 154.1 . . . no C11 H13 H1 100.6(10) . . . no C11 H13 H9 75.5 . . . no C11 H13 H8 91.9 . . . no C11 H13 H5 168.0 . . . no C11 H13 C12 14.4(3) . . . no C11 H13 H15 144.3(10) . . . no C11 H13 C8 57.7(7) . . . no C11 H13 H7 139.9 . . . no C11 H13 H4 85.6 . . . no C11 H13 H7 82.9 . . . no C11 H13 H8 57.6 . . . no C11 H13 H14 146.9(10) . . . no C11 H13 H2 87.8(8) . . . no C9 H13 H14 97.0(12) . . . no C9 H13 H12 24.6(7) . . . no C9 H13 O1 115.9(9) . . . no C9 H13 H6 85.2 . . . no C9 H13 H1 77.5(9) . . . no C9 H13 H9 90.7 . . . no C9 H13 H8 116.1 . . . no C9 H13 H5 99.1 . . . no C9 H13 C12 58.3(7) . . . no C9 H13 H15 143.1(10) . . . no C9 H13 C8 15.0(3) . . . no C9 H13 H7 71.4 . . . no C9 H13 H4 85.4 . . . no C9 H13 H7 123.9 . . . no C9 H13 H8 83.1 . . . no C9 H13 H14 113.2(9) . . . no C9 H13 H2 126.5(9) . . . no H14 H13 H12 121.6(15) . . . no H14 H13 O1 119.1(10) . . . no H14 H13 H6 167.9 . . . no H14 H13 H1 104.9(11) . . . no H14 H13 H9 76.3 . . . no H14 H13 H8 79.5 . . . no H14 H13 H5 162.3 . . . no H14 H13 C12 38.8(7) . . . no H14 H13 H15 119.9(11) . . . no H14 H13 C8 82.0(9) . . . no H14 H13 H7 160.3 . . . no H14 H13 H4 89.1 . . . no H14 H13 H7 66.9 . . . no H14 H13 H8 61.3 . . . no H14 H13 H14 133.2(9) . . . no H14 H13 H2 74.1(8) . . . no H12 H13 O1 100.5(10) . . . no H12 H13 H6 61.4 . . . no H12 H13 H1 72.0(10) . . . no H12 H13 H9 97.3 . . . no H12 H13 H8 116.0 . . . no H12 H13 H5 74.9 . . . no H12 H13 C12 82.9(11) . . . no H12 H13 H15 118.4(11) . . . no H12 H13 C8 39.6(9) . . . no H12 H13 H7 48.4 . . . no H12 H13 H4 87.4 . . . no H12 H13 H7 129.1 . . . no H12 H13 H8 96.4 . . . no H12 H13 H14 92.4(10) . . . no H12 H13 H2 129.6(10) . . . no O1 H13 H6 50.2 3_656 3_656 3_656 no O1 H13 H1 130.5(10) 3_656 3_656 3_656 no O1 H13 H9 55.0 3_656 3_656 3_656 no O1 H13 H8 121.0 3_656 3_656 3_656 no O1 H13 H5 46.3 3_656 3_656 3_656 no O1 H13 C12 132.2(8) 3_656 3_656 3_656 no O1 H13 H15 48.9(6) 3_656 3_656 3_656 no O1 H13 C8 123.9(7) 3_656 3_656 3_656 no O1 H13 H7 56.9 3_656 3_656 3_656 no O1 H13 H4 48.3 3_656 3_656 3_656 no O1 H13 H7 118.8 3_656 3_656 3_656 no O1 H13 H8 73.0 3_656 3_656 3_656 no O1 H13 H14 79.7(7) 3_656 3_656 3_656 no O1 H13 H2 44.9(5) 3_656 3_656 3_656 no H6 H13 H1 87.2 3_656 3_656 3_656 no H6 H13 H9 91.8 3_656 3_656 3_656 no H6 H13 H8 110.2 3_656 3_656 3_656 no H6 H13 H5 14.6 3_656 3_656 3_656 no H6 H13 C12 141.2 3_656 3_656 3_656 no H6 H13 H15 59.0 3_656 3_656 3_656 no H6 H13 C8 99.8 3_656 3_656 3_656 no H6 H13 H7 14.5 3_656 3_656 3_656 no H6 H13 H4 79.3 3_656 3_656 3_656 no H6 H13 H7 121.5 3_656 3_656 3_656 no H6 H13 H8 107.4 3_656 3_656 3_656 no H6 H13 H14 55.0 3_656 3_656 3_656 no H6 H13 H2 95.0 3_656 3_656 3_656 no H1 H13 H9 168.3 5_656 5_656 5_656 no H1 H13 H8 44.1 5_656 5_656 5_656 no H1 H13 H5 85.8 5_656 5_656 5_656 no H1 H13 C12 96.3(9) 5_656 5_656 5_656 no H1 H13 H15 90.6(9) 5_656 5_656 5_656 no H1 H13 C8 81.7(8) 5_656 5_656 5_656 no H1 H13 H7 88.5 5_656 5_656 5_656 no H1 H13 H4 159.1 5_656 5_656 5_656 no H1 H13 H7 58.2 5_656 5_656 5_656 no H1 H13 H8 154.7 5_656 5_656 5_656 no H1 H13 H14 52.7(7) 5_656 5_656 5_656 no H1 H13 H2 156.0(10) 5_656 5_656 5_656 no H9 H13 H8 145.8 6 6 6 no H9 H13 H5 96.2 6 6 6 no H9 H13 C12 77.2 6 6 6 no H9 H13 H15 98.9 6 6 6 no H9 H13 C8 86.9 6 6 6 no H9 H13 H7 87.7 6 6 6 no H9 H13 H4 13.3 6 6 6 no H9 H13 H7 131.0 6 6 6 no H9 H13 H8 18.1 6 6 6 no H9 H13 H14 134.6 6 6 6 no H9 H13 H2 35.8 6 6 6 no H8 H13 H5 99.7 5_656 5_656 5_656 no H8 H13 C12 98.4 5_656 5_656 5_656 no H8 H13 H15 72.8 5_656 5_656 5_656 no H8 H13 C8 113.3 5_656 5_656 5_656 no H8 H13 H7 119.7 5_656 5_656 5_656 no H8 H13 H4 156.5 5_656 5_656 5_656 no H8 H13 H7 15.1 5_656 5_656 5_656 no H8 H13 H8 138.8 5_656 5_656 5_656 no H8 H13 H14 55.6 5_656 5_656 5_656 no H8 H13 H2 113.8 5_656 5_656 5_656 no H5 H13 C12 155.9 3_656 3_656 3_656 no H5 H13 H15 44.6 3_656 3_656 3_656 no H5 H13 C8 113.9 3_656 3_656 3_656 no H5 H13 H7 29.1 3_656 3_656 3_656 no H5 H13 H4 85.0 3_656 3_656 3_656 no H5 H13 H7 109.1 3_656 3_656 3_656 no H5 H13 H8 113.5 3_656 3_656 3_656 no H5 H13 H14 44.3 3_656 3_656 3_656 no H5 H13 H2 90.3 3_656 3_656 3_656 no C12 H13 H15 158.7(8) . . . no C12 H13 C8 43.3(4) . . . no C12 H13 H7 126.8 . . . no C12 H13 H4 84.7 . . . no C12 H13 H7 92.1 . . . no C12 H13 H8 59.3 . . . no C12 H13 H14 148.2(8) . . . no C12 H13 H2 96.8(7) . . . no H15 H13 C8 158.0(8) 2_556 2_556 2_556 no H15 H13 H7 73.4 2_556 2_556 2_556 no H15 H13 H4 95.9 2_556 2_556 2_556 no H15 H13 H7 74.5 2_556 2_556 2_556 no H15 H13 H8 114.6 2_556 2_556 2_556 no H15 H13 H14 39.6(6) 2_556 2_556 2_556 no H15 H13 H2 70.4(7) 2_556 2_556 2_556 no C8 H13 H7 85.8 . . . no C8 H13 H4 84.9 . . . no C8 H13 H7 117.3 . . . no C8 H13 H8 75.6 . . . no C8 H13 H14 125.0(8) . . . no C8 H13 H2 121.2(8) . . . no H7 H13 H4 74.5 3_656 3_656 3_656 no H7 H13 H7 132.8 3_656 3_656 3_656 no H7 H13 H8 100.7 3_656 3_656 3_656 no H7 H13 H14 66.5 3_656 3_656 3_656 no H7 H13 H2 99.5 3_656 3_656 3_656 no H4 H13 H7 142.7 6 6 6 no H4 H13 H8 28.5 6 6 6 no H4 H13 H14 126.6 6 6 6 no H4 H13 H2 42.8 6 6 6 no H7 H13 H8 124.0 5_656 5_656 5_656 no H7 H13 H14 66.7 5_656 5_656 5_656 no H7 H13 H2 101.3 5_656 5_656 5_656 no H8 H13 H14 152.3 6 6 6 no H8 H13 H2 45.8 6 6 6 no H14 H13 H2 110.0(9) 2_556 2_556 2_556 no C11 H14 C12 37.5(9) . . . no C11 H14 C10 34.6(9) . . . no C11 H14 H13 58.3(12) . . . no C11 H14 H15 62.2(13) . . . no C11 H14 H5 120.2 . . . no C11 H14 H1 112.3(15) . . . no C11 H14 H6 128.1 . . . no C11 H14 H4 128.0 . . . no C11 H14 H8 70.4 . . . no C11 H14 H7 109.7 . . . no C11 H14 H9 71.1 . . . no C11 H14 C9 20.1(9) . . . no C11 H14 C7 23.7(9) . . . no C11 H14 H8 95.1 . . . no C11 H14 C6 129.4(15) . . . no C11 H14 N1 89.0(13) . . . no C11 H14 H13 100.6(14) . . . no C12 H14 C10 72.0(8) . . . no C12 H14 H13 95.8(11) . . . no C12 H14 H15 24.7(6) . . . no C12 H14 H5 82.9 . . . no C12 H14 H1 114.9(9) . . . no C12 H14 H6 90.8 . . . no C12 H14 H4 94.8 . . . no C12 H14 H8 77.2 . . . no C12 H14 H7 126.4 . . . no C12 H14 H9 89.9 . . . no C12 H14 C9 57.4(6) . . . no C12 H14 C7 13.9(3) . . . no C12 H14 H8 116.8 . . . no C12 H14 C6 92.6(7) . . . no C12 H14 N1 92.8(7) . . . no C12 H14 H13 76.5(7) . . . no C10 H14 H13 23.8(6) . . . no C10 H14 H15 96.7(10) . . . no C10 H14 H5 153.6 . . . no C10 H14 H1 103.6(9) . . . no C10 H14 H6 162.6 . . . no C10 H14 H4 150.1 . . . no C10 H14 H8 73.5 . . . no C10 H14 H7 86.8 . . . no C10 H14 H9 61.8 . . . no C10 H14 C9 14.7(3) . . . no C10 H14 C7 58.1(5) . . . no C10 H14 H8 72.0 . . . no C10 H14 C6 160.3(9) . . . no C10 H14 N1 83.6(7) . . . no C10 H14 H13 122.2(9) . . . no H13 H14 H15 120.5(13) . . . no H13 H14 H5 172.0 . . . no H13 H14 H1 93.6(10) . . . no H13 H14 H6 172.8 . . . no H13 H14 H4 150.8 . . . no H13 H14 H8 78.1 . . . no H13 H14 H7 72.1 . . . no H13 H14 H9 60.2 . . . no H13 H14 C9 38.5(7) . . . no H13 H14 C7 82.0(9) . . . no H13 H14 H8 59.2 . . . no H13 H14 C6 165.1(10) . . . no H13 H14 N1 82.4(8) . . . no H13 H14 H13 130.8(9) . . . no H15 H14 H5 58.4 . . . no H15 H14 H1 110.2(10) . . . no H15 H14 H6 66.2 . . . no H15 H14 H4 72.7 . . . no H15 H14 H8 84.4 . . . no H15 H14 H7 129.6 . . . no H15 H14 H9 102.3 . . . no H15 H14 C9 82.0(9) . . . no H15 H14 C7 38.5(7) . . . no H15 H14 H8 126.9 . . . no H15 H14 C6 68.4(8) . . . no H15 H14 N1 95.2(8) . . . no H15 H14 H13 62.0(8) . . . no H5 H14 H1 94.1 4_554 4_554 4_554 no H5 H14 H6 13.5 4_554 4_554 4_554 no H5 H14 H4 22.6 4_554 4_554 4_554 no H5 H14 H8 109.2 4_554 4_554 4_554 no H5 H14 H7 102.2 4_554 4_554 4_554 no H5 H14 H9 127.6 4_554 4_554 4_554 no H5 H14 C9 139.2 4_554 4_554 4_554 no H5 H14 C7 96.5 4_554 4_554 4_554 no H5 H14 H8 114.3 4_554 4_554 4_554 no H5 H14 C6 10.6 4_554 4_554 4_554 no H5 H14 N1 89.8 4_554 4_554 4_554 no H5 H14 H13 56.7 4_554 4_554 4_554 no H1 H14 H6 80.9 6 6 6 no H1 H14 H4 106.3 6 6 6 no H1 H14 H8 42.6 6 6 6 no H1 H14 H7 117.7 6 6 6 no H1 H14 H9 43.4 6 6 6 no H1 H14 C9 110.0(8) 6 6 6 no H1 H14 C7 116.8(8) 6 6 6 no H1 H14 H8 122.9 6 6 6 no H1 H14 C6 94.0(8) 6 6 6 no H1 H14 N1 152.2(8) 6 6 6 no H1 H14 H13 50.7(7) 6 6 6 no H6 H14 H4 30.5 4_554 4_554 4_554 no H6 H14 H8 100.5 4_554 4_554 4_554 no H6 H14 H7 106.3 4_554 4_554 4_554 no H6 H14 H9 117.0 4_554 4_554 4_554 no H6 H14 C9 148.1 4_554 4_554 4_554 no H6 H14 C7 104.7 4_554 4_554 4_554 no H6 H14 H8 120.1 4_554 4_554 4_554 no H6 H14 C6 15.4 4_554 4_554 4_554 no H6 H14 N1 100.3 4_554 4_554 4_554 no H6 H14 H13 48.1 4_554 4_554 4_554 no H4 H14 H8 130.9 4_554 4_554 4_554 no H4 H14 H7 79.7 4_554 4_554 4_554 no H4 H14 H9 146.9 4_554 4_554 4_554 no H4 H14 C9 141.2 4_554 4_554 4_554 no H4 H14 C7 106.6 4_554 4_554 4_554 no H4 H14 H8 91.8 4_554 4_554 4_554 no H4 H14 C6 15.0 4_554 4_554 4_554 no H4 H14 N1 70.0 4_554 4_554 4_554 no H4 H14 H13 78.2 4_554 4_554 4_554 no H8 H14 H7 143.1 6 6 6 no H8 H14 H9 20.5 6 6 6 no H8 H14 C9 73.3 6 6 6 no H8 H14 C7 75.4 6 6 6 no H8 H14 H8 135.3 6 6 6 no H8 H14 C6 115.9 6 6 6 no H8 H14 N1 156.9 6 6 6 no H8 H14 H13 52.7 6 6 6 no H7 H14 H9 122.7 5_656 5_656 5_656 no H7 H14 C9 95.2 5_656 5_656 5_656 no H7 H14 C7 120.2 5_656 5_656 5_656 no H7 H14 H8 15.1 5_656 5_656 5_656 no H7 H14 C6 93.0 5_656 5_656 5_656 no H7 H14 N1 35.0 5_656 5_656 5_656 no H7 H14 H13 149.4 5_656 5_656 5_656 no H9 H14 C9 66.6 6 6 6 no H9 H14 C7 84.0 6 6 6 no H9 H14 H8 115.1 6 6 6 no H9 H14 C6 132.2 6 6 6 no H9 H14 N1 142.6 6 6 6 no H9 H14 H13 71.1 6 6 6 no C9 H14 C7 43.5(3) . . . no C9 H14 H8 80.1 . . . no C9 H14 C6 147.2(7) . . . no C9 H14 N1 83.8(5) . . . no C9 H14 H13 115.3(8) . . . no C7 H14 H8 108.1 . . . no C7 H14 C6 105.9(5) . . . no C7 H14 N1 89.9(5) . . . no C7 H14 H13 86.5(6) . . . no H8 H14 C6 106.0 5_656 5_656 5_656 no H8 H14 N1 33.4 5_656 5_656 5_656 no H8 H14 H13 164.3 5_656 5_656 5_656 no C6 H14 N1 84.9(5) 4_554 4_554 4_554 no C6 H14 H13 63.3(5) 4_554 4_554 4_554 no N1 H14 H13 145.5(7) 5_656 5_656 5_656 no C12 H15 C7 36.2(9) . . . no C12 H15 C11 35.9(9) . . . no C12 H15 H10 118.8(17) . . . no C12 H15 H14 60.2(13) . . . no C12 H15 H5 125.1 . . . no C12 H15 O1 163.8(17) . . . no C12 H15 C3 100.3(14) . . . no C12 H15 C2 69.7(12) . . . no C12 H15 H6 128.1 . . . no C12 H15 H4 118.0 . . . no C12 H15 H13 110.4(14) . . . no C12 H15 C1 173.6(16) . . . no C12 H15 C8 21.5(9) . . . no C12 H15 C10 21.7(9) . . . no C12 H15 C6 130.7(15) . . . no C7 H15 C11 72.1(8) . . . no C7 H15 H10 82.6(9) . . . no C7 H15 H14 96.4(11) . . . no C7 H15 H5 159.3 . . . no C7 H15 O1 145.1(11) . . . no C7 H15 C3 64.1(6) . . . no C7 H15 C2 33.5(3) . . . no C7 H15 H6 164.3 . . . no C7 H15 H4 145.5 . . . no C7 H15 H13 124.5(9) . . . no C7 H15 C1 148.4(9) . . . no C7 H15 C8 14.8(3) . . . no C7 H15 C10 57.9(6) . . . no C7 H15 C6 161.8(10) . . . no C11 H15 H10 154.7(13) . . . no C11 H15 H14 24.3(6) . . . no C11 H15 H5 89.5 . . . no C11 H15 O1 137.8(10) . . . no C11 H15 C3 136.2(10) . . . no C11 H15 C2 105.6(9) . . . no C11 H15 H6 92.3 . . . no C11 H15 H4 85.6 . . . no C11 H15 H13 91.6(7) . . . no C11 H15 C1 138.9(9) . . . no C11 H15 C8 57.3(6) . . . no C11 H15 C10 14.2(3) . . . no C11 H15 C6 95.8(7) . . . no H10 H15 H14 178.9(13) . . . no H10 H15 H5 115.7 . . . no H10 H15 O1 65.6(8) . . . no H10 H15 C3 18.5(5) . . . no H10 H15 C2 49.1(7) . . . no H10 H15 H6 112.9 . . . no H10 H15 H4 117.6 . . . no H10 H15 H13 101.5(10) . . . no H10 H15 C1 66.4(8) . . . no H10 H15 C8 97.5(9) . . . no H10 H15 C10 140.5(11) . . . no H10 H15 C6 109.2(10) . . . no H14 H15 H5 65.4 . . . no H14 H15 O1 115.1(10) . . . no H14 H15 C3 160.5(12) . . . no H14 H15 C2 129.9(12) . . . no H14 H15 H6 68.0 . . . no H14 H15 H4 63.6 . . . no H14 H15 H13 78.5(8) . . . no H14 H15 C1 114.6(9) . . . no H14 H15 C8 81.6(9) . . . no H14 H15 C10 38.5(7) . . . no H14 H15 C6 71.9(7) . . . no H5 H15 O1 55.5 4_554 4_554 4_554 no H5 H15 C3 133.7 4_554 4_554 4_554 no H5 H15 C2 162.4 4_554 4_554 4_554 no H5 H15 H6 11.8 4_554 4_554 4_554 no H5 H15 H4 17.5 4_554 4_554 4_554 no H5 H15 H13 63.8 4_554 4_554 4_554 no H5 H15 C1 49.4 4_554 4_554 4_554 no H5 H15 C8 145.3 4_554 4_554 4_554 no H5 H15 C10 103.5 4_554 4_554 4_554 no H5 H15 C6 7.5 4_554 4_554 4_554 no O1 H15 C3 83.8(7) 4_554 4_554 4_554 no O1 H15 C2 113.5(8) 4_554 4_554 4_554 no O1 H15 H6 48.7 4_554 4_554 4_554 no O1 H15 H4 67.3 4_554 4_554 4_554 no O1 H15 H13 53.9(6) 4_554 4_554 4_554 no O1 H15 C1 19.8(2) 4_554 4_554 4_554 no O1 H15 C8 158.3(8) 4_554 4_554 4_554 no O1 H15 C10 150.9(8) 4_554 4_554 4_554 no O1 H15 C6 52.0(5) 4_554 4_554 4_554 no C3 H15 C2 30.6(3) . . . no C3 H15 H6 131.4 . . . no C3 H15 H4 132.7 . . . no C3 H15 H13 111.9(8) . . . no C3 H15 C1 84.7(6) . . . no C3 H15 C8 78.9(5) . . . no C3 H15 C10 122.0(8) . . . no C3 H15 C6 126.8(8) . . . no C2 H15 H6 162.0 . . . no C2 H15 H4 151.9 . . . no C2 H15 H13 123.4(8) . . . no C2 H15 C1 115.2(8) . . . no C2 H15 C8 48.3(4) . . . no C2 H15 C10 91.4(7) . . . no C2 H15 C6 154.9(8) . . . no H6 H15 H4 29.3 4_554 4_554 4_554 no H6 H15 H13 52.3 4_554 4_554 4_554 no H6 H15 C1 47.3 4_554 4_554 4_554 no H6 H15 C8 149.6 4_554 4_554 4_554 no H6 H15 C10 106.5 4_554 4_554 4_554 no H6 H15 C6 16.0 4_554 4_554 4_554 no H4 H15 H13 81.0 4_554 4_554 4_554 no H4 H15 C1 55.7 4_554 4_554 4_554 no H4 H15 C8 134.4 4_554 4_554 4_554 no H4 H15 C10 98.1 4_554 4_554 4_554 no H4 H15 C6 16.4 4_554 4_554 4_554 no H13 H15 C1 70.8(6) 2_456 2_456 2_456 no H13 H15 C8 121.6(8) 2_456 2_456 2_456 no H13 H15 C10 100.2(7) 2_456 2_456 2_456 no H13 H15 C6 67.9(6) 2_456 2_456 2_456 no C1 H15 C8 162.4(7) 4_554 4_554 4_554 no C1 H15 C10 152.8(7) 4_554 4_554 4_554 no C1 H15 C6 43.4(3) 4_554 4_554 4_554 no C8 H15 C10 43.1(4) . . . no C8 H15 C6 149.6(8) . . . no C10 H15 C6 109.5(6) . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H15 2.48(3) . 4 no O1 H10 2.50(2) . 4 no O1 H4 2.5085 . 8_556 no O1 H2 2.53(3) . 8_556 no O1 H9 2.5749 . 8_556 no O1 H13 2.66(3) . 3_646 no O1 C10 3.337(4) . 3_646 no O1 C6 3.392(3) . 8_556 no O1 C3 3.409(4) . 4 no O1 C12 3.423(10) . 4 no O1 C5 3.512(9) . 8_556 no N2 H3 2.75(3) . 4 no N2 H4 2.9909 . 8_556 no C1 H4 2.8085 . 8_556 no C5 C5 3.558(7) . 5_556 no C10 H9 2.9069 . 6 no C10 H1 2.96(2) . 5_656 no C11 H8 2.9212 . 6 no C12 H5 3.0392 . 4_554 no H3 H11 2.44(4) . 4_554 no H5 H15 2.3758 . 4 no H5 H14 2.5351 . 4 no H6 H12 2.6462 . 3_646 no H7 H12 2.4727 . 3_646 no H2 O1 2.53(3) . 8_456 no H4 N1 2.0190 . . no H4 O1 2.5085 . 8_456 no H5 N1 2.0194 . . no H5 O1 2.2645 . . no H6 N1 2.0347 . . no H6 O1 2.2847 . . no H7 N1 2.0579 . . no H8 N1 2.0082 . . no H9 N1 2.0764 . . no H9 O1 2.5749 . 8_456 no H10 O1 2.50(2) . 4_554 no H11 N2 2.40(3) . . no H13 O1 2.66(3) . 3_656 no H15 O1 2.48(3) . 4_554 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ data_3 _database_code_CSD 200186 _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #----------------------------------------------------------------------- _cell_length_a 7.1084(6) _cell_length_b 7.4863(6) _cell_length_c 11.923(1) _cell_angle_alpha 99.788(4) _cell_angle_beta 107.055(3) _cell_angle_gamma 98.477(4) _cell_volume 584.50(9) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 2647 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 21.3 #----------------------------------------------------------------------- _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #---------------------------------------------------------------------- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description rectangle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.32 _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 279.14 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H11 Br N2 O ' _chemical_formula_moiety 'C12 H11 Br N2 O ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 280.00 _exptl_absorpt_coefficient_mu '1.877 mm-1' _exptl_absorpt_correction_type 'SORTAV (Blessing, 1995)' _exptl_special_details 'Tmin= 0.53, Tmax= 0.86' #======================================================================= # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.5608 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device KappaCCD _diffrn_measurement_method '180 exposures from \f scans, \f = 1\%,' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 6418 _reflns_number_total 2647 _reflns_number_gt 1717 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.06070 _diffrn_reflns_av_sigmaI/netI 0.121 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 21.3 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 24 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 22 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 2 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Br 0 2 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #================================================================= # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Br(1) 1.21856(8) 0.73147(7) 0.47484(4) 0.0730(2) 1.000 . Uani d ? O(1) 1.0497(4) 0.2793(4) -0.0243(2) 0.0552(9) 1.000 . Uani d ? N(1) 0.7980(4) 0.2784(4) 0.0564(3) 0.0341(8) 1.000 . Uani d ? N(2) 0.7316(5) 0.2245(4) -0.1557(3) 0.0420(9) 1.000 . Uani d ? C(1) 0.8676(6) 0.2615(5) -0.0428(3) 0.0403(11) 1.000 . Uani d ? C(2) 0.5979(5) 0.2699(5) 0.0429(3) 0.0347(10) 1.000 . Uani d ? C(3) 0.4691(6) 0.2427(5) -0.0709(3) 0.0403(11) 1.000 . Uani d ? C(4) 0.5392(6) 0.2171(5) -0.1675(3) 0.0403(10) 1.000 . Uani d ? C(5) 0.5327(7) 0.2858(7) 0.1514(4) 0.0476(13) 1.000 . Uani d ? C(6) 0.3972(8) 0.1765(8) -0.2946(4) 0.061(2) 1.000 . Uani d ? C(7) 0.9458(5) 0.3041(5) 0.1748(3) 0.0370(10) 1.000 . Uani d ? C(8) 1.0079(6) 0.4771(5) 0.2516(3) 0.0387(11) 1.000 . Uani d ? C(9) 1.1421(6) 0.4980(6) 0.3643(3) 0.0465(11) 1.000 . Uani d ? C(10) 1.2221(7) 0.3523(7) 0.3997(4) 0.057(1) 1.000 . Uani d ? C(11) 1.1627(7) 0.1800(7) 0.3216(4) 0.059(2) 1.000 . Uani d ? C(12) 1.0231(6) 0.1551(6) 0.2078(4) 0.0471(12) 1.000 . Uani d ? H(1) 0.348(6) 0.239(5) -0.084(3) 0.045(10) 1.000 . Uiso d ? H(2) 0.568(8) 0.196(8) 0.197(5) 0.11(2) 1.000 . Uiso d ? H(3) 0.611(6) 0.402(6) 0.215(4) 0.059(11) 1.000 . Uiso d ? H(4) 0.416(7) 0.278(6) 0.134(4) 0.052(11) 1.000 . Uiso d ? H(5) 0.287(7) 0.067(7) -0.303(4) 0.077(12) 1.000 . Uiso d ? H(6) 0.383(9) 0.280(9) -0.305(6) 0.11(2) 1.000 . Uiso d ? H(7) 0.451(6) 0.113(6) -0.353(4) 0.062(11) 1.000 . Uiso d ? H(8) 0.964(5) 0.559(5) 0.228(3) 0.024(9) 1.000 . Uiso d ? H(9) 1.311(6) 0.373(5) 0.470(4) 0.050(10) 1.000 . Uiso d ? H(10) 1.211 0.073 0.354 0.067(11) 1.000 . Uiso c ? H(11) 0.985(5) 0.054(5) 0.161(3) 0.027(9) 1.000 . Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br(1) 0.0718(4) 0.0800(4) 0.0500(3) 0.0002(3) 0.0134(2) -0.0053(2) O(1) 0.029(2) 0.085(2) 0.056(2) 0.014(1) 0.0217(13) 0.012(2) N(1) 0.025(2) 0.038(2) 0.040(2) 0.0072(12) 0.014(1) 0.0070(13) N(2) 0.035(2) 0.050(2) 0.044(2) 0.008(1) 0.019(2) 0.007(1) C(1) 0.032(2) 0.044(2) 0.049(2) 0.010(2) 0.021(2) 0.007(2) C(2) 0.024(2) 0.034(2) 0.048(2) 0.009(1) 0.015(2) 0.008(2) C(3) 0.022(2) 0.048(2) 0.050(2) 0.008(2) 0.014(2) 0.007(2) C(4) 0.035(2) 0.038(2) 0.045(2) 0.004(2) 0.013(2) 0.006(2) C(5) 0.031(2) 0.071(3) 0.049(2) 0.013(2) 0.023(2) 0.014(2) C(6) 0.054(3) 0.075(4) 0.043(3) 0.014(3) 0.005(2) 0.006(2) C(7) 0.023(2) 0.048(2) 0.043(2) 0.008(2) 0.017(2) 0.008(2) C(8) 0.033(2) 0.045(2) 0.043(2) 0.011(2) 0.014(2) 0.016(2) C(9) 0.036(2) 0.057(2) 0.042(2) 0.001(2) 0.013(2) 0.008(2) C(10) 0.046(3) 0.079(3) 0.045(3) 0.013(2) 0.008(2) 0.023(2) C(11) 0.048(3) 0.071(3) 0.072(3) 0.025(2) 0.019(2) 0.041(3) C(12) 0.043(2) 0.041(2) 0.062(3) 0.010(2) 0.022(2) 0.014(2) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_hydrogen_treatment yes _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1717 _refine_ls_number_parameters 186 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_all 0.0580 _refine_ls_wR_factor_ref 0.0580 _refine_ls_goodness_of_fit_all 1.465 _refine_ls_goodness_of_fit_ref 1.460 _refine_ls_shift/su_max 0.1200 _refine_ls_shift/su_mean 0.0059 _refine_diff_density_min -0.64 _refine_diff_density_max 0.90 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag BR1 C9 1.898(5) . . ? BR1 C10 2.834(6) . . ? BR1 C8 2.837(5) . . ? BR1 H9 2.85(5) . . no BR1 H8 2.91(4) . . no BR1 H7 3.12(5) . . no BR1 H10 3.14 . . no BR1 H5 3.20(6) . . no BR1 H7 3.28(5) . . no BR1 H9 3.45(5) . . no O1 C1 1.230(5) . . ? O1 N1 2.266(4) . . ? O1 N2 2.272(5) . . ? O1 H1 2.47(5) . . no O1 H11 2.67(4) . . no O1 C7 2.671(5) . . ? O1 H4 2.73(5) . . no O1 H8 2.87(4) . . no O1 H11 3.09(4) . . no O1 C12 3.113(6) . . ? O1 C3 3.230(6) . . ? O1 C1 3.316(6) . . ? O1 C5 3.446(7) . . ? O1 C4 3.449(5) . . ? O1 N1 3.450(5) . . ? O1 O1 3.469(7) . . ? O1 C12 3.472(7) . . ? O1 C8 3.477(6) . . ? O1 C8 3.486(5) . . ? O1 C2 3.524(5) . . ? N1 C2 1.374(5) . . ? N1 C1 1.404(5) . . ? N1 C7 1.453(5) . . ? N1 C3 2.332(6) . . ? N1 N2 2.383(5) . . ? N1 C12 2.445(6) . . ? N1 C8 2.447(6) . . ? N1 C5 2.471(6) . . ? N1 H8 2.53(4) . . no N1 H11 2.56(4) . . no N1 C4 2.678(5) . . ? N1 H3 2.73(5) . . no N1 H2 2.74(7) . . no N1 H1 3.09(5) . . no N1 H4 3.12(5) . . no N2 C4 1.325(6) . . ? N2 C1 1.362(5) . . ? N2 C3 2.379(6) . . ? N2 C6 2.400(7) . . ? N2 H7 2.51(5) . . no N2 H6 2.73(7) . . no N2 C2 2.787(6) . . ? N2 H8 2.93(4) . . no N2 H5 3.06(6) . . no N2 H1 3.10(5) . . no N2 H11 3.11(4) . . no N2 H10 3.12 . . no N2 C8 3.258(6) . . ? N2 H2 3.40(7) . . no C1 C4 2.310(6) . . ? C1 C2 2.426(6) . . ? C1 C7 2.442(6) . . ? C1 C3 2.733(7) . . ? C1 H11 3.02(4) . . no C1 H11 3.08(4) . . no C1 C12 3.150(7) . . ? C1 H8 3.19(4) . . no C1 C8 3.387(6) . . ? C1 H8 3.42(4) . . no C1 H1 3.56(5) . . no C2 C3 1.358(6) . . ? C2 C5 1.490(7) . . ? C2 H1 1.92(5) . . no C2 H4 1.92(5) . . no C2 H2 2.06(7) . . no C2 H3 2.09(5) . . no C2 C4 2.371(6) . . ? C2 C7 2.459(6) . . ? C2 H8 3.11(4) . . no C2 C8 3.193(6) . . ? C2 C12 3.405(6) . . ? C2 H11 3.46(4) . . no C2 H1 3.57(4) . . no C3 H1 0.83(5) . . no C3 C4 1.379(6) . . ? C3 C5 2.510(7) . . ? C3 C6 2.510(7) . . ? C3 H4 2.56(5) . . no C3 H5 2.68(6) . . no C3 H6 2.75(8) . . no C3 H2 3.15(7) . . no C3 H3 3.21(5) . . no C3 H7 3.30(5) . . no C3 H2 3.31(7) . . no C3 H11 3.40(4) . . no C3 H3 3.44(5) . . no C4 C6 1.505(7) . . ? C4 H6 1.87(7) . . no C4 H1 1.92(5) . . no C4 H5 2.04(6) . . no C4 H7 2.09(5) . . no C4 H2 3.01(7) . . no C4 H3 3.27(5) . . no C5 H4 0.78(5) . . no C5 H2 0.95(7) . . no C5 H3 1.01(5) . . no C5 H1 2.66(5) . . no C5 C7 2.848(7) . . ? C5 H8 3.21(4) . . no C5 C8 3.243(7) . . ? C5 H6 3.32(8) . . no C6 H6 0.82(7) . . no C6 H7 0.98(5) . . no C6 H5 1.01(6) . . no C6 H1 2.61(5) . . no C6 H3 3.15(5) . . no C6 H2 3.21(7) . . no C6 H9 3.33(5) . . no C7 C8 1.380(6) . . ? C7 C12 1.380(6) . . ? C7 H8 1.88(4) . . no C7 H11 1.92(4) . . no C7 C9 2.367(6) . . ? C7 C11 2.387(6) . . ? C7 H3 2.74(5) . . no C7 C10 2.748(7) . . ? C7 H2 2.79(7) . . no C7 H10 3.31 . . no C7 H4 3.54(5) . . no C8 H8 0.78(4) . . no C8 C9 1.368(6) . . ? C8 C10 2.389(7) . . ? C8 C12 2.403(7) . . ? C8 H3 2.69(5) . . no C8 C11 2.769(7) . . ? C8 H11 3.13(4) . . no C8 H9 3.15(5) . . no C8 H2 3.32(7) . . no C9 C10 1.374(7) . . ? C9 H8 1.91(4) . . no C9 H9 1.93(5) . . no C9 C11 2.384(7) . . ? C9 C12 2.755(7) . . ? C9 H10 3.28 . . no C9 H11 3.57(4) . . no C9 H3 3.57(5) . . no C10 H9 0.86(5) . . no C10 C11 1.381(8) . . ? C10 H10 2.06 . . no C10 C12 2.398(8) . . ? C10 H8 3.11(4) . . no C10 H11 3.14(4) . . no C10 H9 3.39(5) . . no C10 H6 3.53(8) . . no C11 H10 1.01 . . no C11 C12 1.389(7) . . ? C11 H11 1.94(4) . . no C11 H9 1.98(5) . . no C11 H4 3.36(5) . . no C11 H5 3.37(6) . . no C11 H8 3.55(4) . . no C12 H11 0.82(4) . . no C12 H10 2.11 . . no C12 H8 3.09(4) . . no C12 H5 3.15(6) . . no C12 H9 3.19(5) . . no C12 H4 3.22(5) . . no C12 H2 3.26(7) . . no C12 H1 3.43(5) . . no H1 H4 2.46(7) . . no H1 H5 2.58(7) . . no H1 H11 2.78(6) . . no H1 H6 2.79(9) . . no H1 H8 3.13(6) . . no H1 H2 3.35(8) . . no H1 H3 3.35(7) . . no H1 H3 3.41(7) . . no H1 H7 3.51(7) . . no H1 H2 3.51(8) . . no H2 H4 1.41(7) . . no H2 H3 1.49(8) . . no H2 H5 2.68(9) . . no H2 H7 3.22(9) . . no H2 H11 3.41(8) . . no H2 H8 3.50(8) . . no H3 H4 1.50(7) . . no H3 H6 2.43(9) . . no H3 H8 2.57(6) . . no H4 H11 3.40(7) . . no H4 H6 3.43(10) . . no H5 H7 1.48(8) . . no H5 H6 1.65(9) . . no H5 H11 3.06(7) . . no H5 H10 3.38 . . no H6 H7 1.50(8) . . no H6 H9 2.81(9) . . no H6 H8 3.20(8) . . no H7 H10 2.94 . . no H7 H9 3.16(7) . . no H7 H10 3.35 . . no H9 H10 2.32 . . no H9 H9 2.87(10) . . no H10 H11 2.36 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 BR1 C10 25.1(2) . . . ? C9 BR1 C8 24.8(2) . . . ? C9 BR1 H9 42.5(10) . . . no C9 BR1 H8 40.4(8) . . . no C9 BR1 H7 165.2(10) . . . no C9 BR1 H10 114.2 . . . no C9 BR1 H5 165.2(11) . . . no C9 BR1 H7 91.9(10) . . . no C9 BR1 H9 82.1(8) . . . no C10 BR1 C8 49.8(1) . . . ? C10 BR1 H9 17.4(10) . . . no C10 BR1 H8 65.4(8) . . . no C10 BR1 H7 146.6(9) . . . no C10 BR1 H10 135.0 . . . no C10 BR1 H5 146.3(10) . . . no C10 BR1 H7 95.4(9) . . . no C10 BR1 H9 64.6(8) . . . no C8 BR1 H9 67.3(10) . . . no C8 BR1 H8 15.6(8) . . . no C8 BR1 H7 156.8(9) . . . no C8 BR1 H10 92.4 . . . no C8 BR1 H5 157.0(10) . . . no C8 BR1 H7 88.2(9) . . . no C8 BR1 H9 100.3(8) . . . no H9 BR1 H8 82.8(13) . . . no H9 BR1 H7 130.0(14) . . . no H9 BR1 H10 146.0 . . . no H9 BR1 H5 130.4(14) . . . no H9 BR1 H7 96.2(13) . . . no H9 BR1 H9 53.2(16) . . . no H8 BR1 H7 142.8(13) . . . no H8 BR1 H10 78.2 . . . no H8 BR1 H5 143.7(12) . . . no H8 BR1 H7 85.2(12) . . . no H8 BR1 H9 110.7(11) . . . no H7 BR1 H10 64.7 1_666 1_666 1_666 no H7 BR1 H5 27.2(14) 1_666 1_666 1_666 no H7 BR1 H7 75.5(16) 1_666 1_666 1_666 no H7 BR1 H9 84.4(12) 1_666 1_666 1_666 no H10 BR1 H5 77.9 1_565 1_565 1_565 no H10 BR1 H7 54.5 1_565 1_565 1_565 no H10 BR1 H9 108.5 1_565 1_565 1_565 no H5 BR1 H7 102.4(15) 1_666 1_666 1_666 no H5 BR1 H9 102.6(12) 1_666 1_666 1_666 no H7 BR1 H9 56.0(11) 2_765 2_765 2_765 no C1 O1 N1 33.0(2) . . . ? C1 O1 N2 30.4(2) . . . ? C1 O1 H1 153.7(11) . . . no C1 O1 H11 94.1(9) . . . no C1 O1 C7 65.9(3) . . . ? C1 O1 H4 146.6(11) . . . no C1 O1 H8 93.3(8) . . . no C1 O1 H11 78.0(8) . . . no C1 O1 C12 80.4(3) . . . ? C1 O1 C3 160.0(3) . . . ? C1 O1 C1 93.3(3) . . . ? C1 O1 C5 152.8(3) . . . ? C1 O1 C4 17.9(2) . . . ? C1 O1 N1 104.5(3) . . . ? C1 O1 O1 72.6(3) . . . ? C1 O1 C12 91.1(3) . . . ? C1 O1 C8 87.6(3) . . . ? C1 O1 C8 75.2(3) . . . ? C1 O1 C2 21.8(2) . . . ? N1 O1 N2 63.3(1) . . . ? N1 O1 H1 168.2(10) . . . no N1 O1 H11 110.7(9) . . . no N1 O1 C7 32.96(13) . . . ? N1 O1 H4 114.6(11) . . . no N1 O1 H8 120.4(8) . . . no N1 O1 H11 54.4(7) . . . no N1 O1 C12 51.2(1) . . . ? N1 O1 C3 163.7(2) . . . ? N1 O1 C1 87.7(2) . . . ? N1 O1 C5 120.7(2) . . . ? N1 O1 C4 50.90(13) . . . ? N1 O1 N1 108.7(1) . . . ? N1 O1 O1 70.42(13) . . . ? N1 O1 C12 108.5(2) . . . ? N1 O1 C8 112.5(2) . . . ? N1 O1 C8 44.35(12) . . . ? N1 O1 C2 11.21(11) . . . ? N2 O1 H1 124.2(11) . . . no N2 O1 H11 77.5(8) . . . no N2 O1 C7 96.2(2) . . . ? N2 O1 H4 169.5(11) . . . no N2 O1 H8 68.2(8) . . . no N2 O1 H11 101.2(7) . . . no N2 O1 C12 107.7(2) . . . ? N2 O1 C3 130.6(2) . . . ? N2 O1 C1 97.9(2) . . . ? N2 O1 C5 170.1(2) . . . ? N2 O1 C4 12.52(12) . . . ? N2 O1 N1 96.9(2) . . . ? N2 O1 O1 80.0(1) . . . ? N2 O1 C12 74.5(2) . . . ? N2 O1 C8 65.2(1) . . . ? N2 O1 C8 104.2(2) . . . ? N2 O1 C2 52.21(13) . . . ? H1 O1 H11 65.5(14) 1_655 1_655 1_655 no H1 O1 C7 137.8(10) 1_655 1_655 1_655 no H1 O1 H4 56.1(15) 1_655 1_655 1_655 no H1 O1 H8 71.3(13) 1_655 1_655 1_655 no H1 O1 H11 113.8(12) 1_655 1_655 1_655 no H1 O1 C12 117.4(10) 1_655 1_655 1_655 no H1 O1 C3 6.4(11) 1_655 1_655 1_655 no H1 O1 C1 99.4(10) 1_655 1_655 1_655 no H1 O1 C5 50.3(10) 1_655 1_655 1_655 no H1 O1 C4 136.7(11) 1_655 1_655 1_655 no H1 O1 N1 80.4(10) 1_655 1_655 1_655 no H1 O1 O1 118.2(10) 1_655 1_655 1_655 no H1 O1 C12 68.2(11) 1_655 1_655 1_655 no H1 O1 C8 79.2(10) 1_655 1_655 1_655 no H1 O1 C8 131.1(11) 1_655 1_655 1_655 no H1 O1 C2 171.9(11) 1_655 1_655 1_655 no H11 O1 C7 119.7(9) 2_755 2_755 2_755 no H11 O1 H4 94.4(13) 2_755 2_755 2_755 no H11 O1 H8 89.6(11) 2_755 2_755 2_755 no H11 O1 H11 83.7(12) 2_755 2_755 2_755 no H11 O1 C12 98.4(8) 2_755 2_755 2_755 no H11 O1 C3 69.6(9) 2_755 2_755 2_755 no H11 O1 C1 155.4(9) 2_755 2_755 2_755 no H11 O1 C5 92.6(8) 2_755 2_755 2_755 no H11 O1 C4 85.2(9) 2_755 2_755 2_755 no H11 O1 N1 131.8(9) 2_755 2_755 2_755 no H11 O1 O1 153.4(8) 2_755 2_755 2_755 no H11 O1 C12 3.1(9) 2_755 2_755 2_755 no H11 O1 C8 97.2(8) 2_755 2_755 2_755 no H11 O1 C8 140.0(9) 2_755 2_755 2_755 no H11 O1 C2 106.5(9) 2_755 2_755 2_755 no C7 O1 H4 81.9(11) . . . no C7 O1 H8 143.9(8) . . . no C7 O1 H11 38.1(7) . . . no C7 O1 C12 26.19(13) . . . ? C7 O1 C3 131.8(2) . . . ? C7 O1 C1 84.7(2) . . . ? C7 O1 C5 87.9(1) . . . ? C7 O1 C4 83.8(1) . . . ? C7 O1 N1 108.5(2) . . . ? C7 O1 O1 76.5(1) . . . ? C7 O1 C12 119.0(2) . . . ? C7 O1 C8 134.7(2) . . . ? C7 O1 C8 21.01(12) . . . ? C7 O1 C2 44.16(12) . . . ? H4 O1 H8 119.0(13) 1_655 1_655 1_655 no H4 O1 H11 71.0(13) 1_655 1_655 1_655 no H4 O1 C12 66.5(11) 1_655 1_655 1_655 no H4 O1 C3 49.9(11) 1_655 1_655 1_655 no H4 O1 C1 92.2(10) 1_655 1_655 1_655 no H4 O1 C5 6.2(11) 1_655 1_655 1_655 no H4 O1 C4 163.3(11) 1_655 1_655 1_655 no H4 O1 N1 93.5(10) 1_655 1_655 1_655 no H4 O1 O1 109.5(10) 1_655 1_655 1_655 no H4 O1 C12 97.3(10) 1_655 1_655 1_655 no H4 O1 C8 123.2(11) 1_655 1_655 1_655 no H4 O1 C8 77.6(10) 1_655 1_655 1_655 no H4 O1 C2 125.7(11) 1_655 1_655 1_655 no H8 O1 H11 168.5(11) 2_765 2_765 2_765 no H8 O1 C12 170.0(8) 2_765 2_765 2_765 no H8 O1 C3 75.7(8) 2_765 2_765 2_765 no H8 O1 C1 66.5(8) 2_765 2_765 2_765 no H8 O1 C5 113.1(8) 2_765 2_765 2_765 no H8 O1 C4 77.7(8) 2_765 2_765 2_765 no H8 O1 N1 46.0(8) 2_765 2_765 2_765 no H8 O1 O1 68.9(8) 2_765 2_765 2_765 no H8 O1 C12 89.1(8) 2_765 2_765 2_765 no H8 O1 C8 9.1(8) 2_765 2_765 2_765 no H8 O1 C8 128.8(8) 2_765 2_765 2_765 no H8 O1 C2 110.8(8) 2_765 2_765 2_765 no H11 O1 C12 15.2(7) . . . no H11 O1 C3 110.3(7) . . . no H11 O1 C1 120.9(8) . . . no H11 O1 C5 76.6(7) . . . no H11 O1 C4 92.4(7) . . . no H11 O1 N1 143.2(8) . . . no H11 O1 O1 114.6(8) . . . no H11 O1 C12 83.7(8) . . . no H11 O1 C8 165.6(7) . . . no H11 O1 C8 56.5(8) . . . no H11 O1 C2 62.7(7) . . . no C12 O1 C3 112.5(2) . . . ? C12 O1 C1 105.9(2) . . . ? C12 O1 C5 72.6(1) . . . ? C12 O1 C4 97.0(1) . . . ? C12 O1 N1 128.0(2) . . . ? C12 O1 O1 101.7(2) . . . ? C12 O1 C12 98.6(2) . . . ? C12 O1 C8 160.9(2) . . . ? C12 O1 C8 42.24(13) . . . ? C12 O1 C2 61.35(12) . . . ? C3 O1 C1 97.3(1) 1_655 1_655 1_655 ? C3 O1 C5 44.01(12) 1_655 1_655 1_655 ? C3 O1 C4 143.1(2) 1_655 1_655 1_655 ? C3 O1 N1 80.03(12) 1_655 1_655 1_655 ? C3 O1 O1 117.0(2) 1_655 1_655 1_655 ? C3 O1 C12 72.40(13) 1_655 1_655 1_655 ? C3 O1 C8 83.27(13) 1_655 1_655 1_655 ? C3 O1 C8 124.7(2) 1_655 1_655 1_655 ? C3 O1 C2 172.7(2) 1_655 1_655 1_655 ? C1 O1 C5 91.4(2) 2_765 2_765 2_765 ? C1 O1 C4 95.09(13) 2_765 2_765 2_765 ? C1 O1 N1 23.85(9) 2_765 2_765 2_765 ? C1 O1 O1 20.73(10) 2_765 2_765 2_765 ? C1 O1 C12 155.5(2) 2_765 2_765 2_765 ? C1 O1 C8 59.76(13) 2_765 2_765 2_765 ? C1 O1 C8 64.63(13) 2_765 2_765 2_765 ? C1 O1 C2 88.51(13) 2_765 2_765 2_765 ? C5 O1 C4 169.0(2) 1_655 1_655 1_655 ? C5 O1 N1 90.3(1) 1_655 1_655 1_655 ? C5 O1 O1 109.8(2) 1_655 1_655 1_655 ? C5 O1 C12 95.6(2) 1_655 1_655 1_655 ? C5 O1 C8 117.7(1) 1_655 1_655 1_655 ? C5 O1 C8 82.75(13) 1_655 1_655 1_655 ? C5 O1 C2 131.9(1) 1_655 1_655 1_655 ? C4 O1 N1 99.23(12) . . . ? C4 O1 O1 75.38(12) . . . ? C4 O1 C12 82.10(13) . . . ? C4 O1 C8 73.36(12) . . . ? C4 O1 C8 91.97(12) . . . ? C4 O1 C2 39.73(11) . . . ? N1 O1 O1 38.23(9) 2_765 2_765 2_765 ? N1 O1 C12 132.3(1) 2_765 2_765 2_765 ? N1 O1 C8 41.38(10) 2_765 2_765 2_765 ? N1 O1 C8 88.09(12) 2_765 2_765 2_765 ? N1 O1 C2 106.77(12) 2_765 2_765 2_765 ? O1 O1 C12 151.2(2) 2_765 2_765 2_765 ? O1 O1 C8 60.25(12) 2_765 2_765 2_765 ? O1 O1 C8 59.98(12) 2_765 2_765 2_765 ? O1 O1 C2 69.28(11) 2_765 2_765 2_765 ? C12 O1 C8 96.4(1) 2_755 2_755 2_755 ? C12 O1 C8 139.6(2) 2_755 2_755 2_755 ? C12 O1 C2 103.9(1) 2_755 2_755 2_755 ? C8 O1 C8 120.23(12) 2_765 2_765 2_765 ? C8 O1 C2 103.51(13) 2_765 2_765 2_765 ? C8 O1 C2 54.19(11) . . . ? C2 N1 C1 121.7(4) . . . ? C2 N1 C7 120.9(3) . . . ? C2 N1 O1 150.1(3) . . . ? C2 N1 C3 31.2(2) . . . ? C2 N1 N2 91.8(3) . . . ? C2 N1 C12 123.7(3) . . . ? C2 N1 C8 110.1(3) . . . ? C2 N1 C5 31.7(2) . . . ? C2 N1 H8 101.7(9) . . . no C2 N1 H11 120.3(9) . . . no C2 N1 C4 62.1(2) . . . ? C2 N1 H3 48.5(11) . . . no C2 N1 H2 46.9(14) . . . no C2 N1 H1 24.2(9) . . . no C2 N1 H4 22.5(9) . . . no C2 N1 O1 102.3(2) . . . ? C1 N1 C7 117.4(3) . . . ? C1 N1 O1 28.5(2) . . . ? C1 N1 C3 90.5(3) . . . ? C1 N1 N2 30.0(2) . . . ? C1 N1 C12 106.7(3) . . . ? C1 N1 C8 120.7(3) . . . ? C1 N1 C5 153.4(3) . . . ? C1 N1 H8 117.7(9) . . . no C1 N1 H11 97.8(9) . . . no C1 N1 C4 59.6(2) . . . ? C1 N1 H3 160.7(10) . . . no C1 N1 H2 159.0(14) . . . no C1 N1 H1 97.5(9) . . . no C1 N1 H4 144.2(9) . . . no C1 N1 O1 72.7(2) . . . ? C7 N1 O1 89.0(2) . . . ? C7 N1 C3 152.0(3) . . . ? C7 N1 N2 147.3(3) . . . ? C7 N1 C12 29.5(2) . . . ? C7 N1 C8 29.4(2) . . . ? C7 N1 C5 89.1(3) . . . ? C7 N1 H8 47.4(9) . . . no C7 N1 H11 48.1(9) . . . no C7 N1 C4 176.3(3) . . . ? C7 N1 H3 75.0(10) . . . no C7 N1 H2 76.6(14) . . . no C7 N1 H1 145.0(9) . . . no C7 N1 H4 98.4(9) . . . no C7 N1 O1 94.8(2) . . . ? O1 N1 C3 118.9(2) . . . ? O1 N1 N2 58.5(1) . . . ? O1 N1 C12 82.6(2) . . . ? O1 N1 C8 95.3(2) . . . ? O1 N1 C5 177.8(2) . . . ? O1 N1 H8 98.0(9) . . . no O1 N1 H11 79.5(9) . . . no O1 N1 C4 88.1(2) . . . ? O1 N1 H3 156.2(11) . . . no O1 N1 H2 159.4(14) . . . no O1 N1 H1 125.9(9) . . . no O1 N1 H4 172.6(9) . . . no O1 N1 O1 71.3(1) . . . ? C3 N1 N2 60.6(2) . . . ? C3 N1 C12 145.4(2) . . . ? C3 N1 C8 135.9(2) . . . ? C3 N1 C5 62.9(2) . . . ? C3 N1 H8 121.7(9) . . . no C3 N1 H11 132.2(9) . . . no C3 N1 C4 31.0(2) . . . ? C3 N1 H3 78.3(11) . . . no C3 N1 H2 76.4(14) . . . no C3 N1 H1 7.0(9) . . . no C3 N1 H4 53.7(9) . . . no C3 N1 O1 94.2(2) . . . ? N2 N1 C12 130.1(2) . . . ? N2 N1 C8 144.9(2) . . . ? N2 N1 C5 123.5(2) . . . ? N2 N1 H8 133.7(9) . . . no N2 N1 H11 115.4(9) . . . no N2 N1 C4 29.63(13) . . . ? N2 N1 H3 136.8(10) . . . no N2 N1 H2 133.3(14) . . . no N2 N1 H1 67.6(9) . . . no N2 N1 H4 114.2(9) . . . no N2 N1 O1 79.06(13) . . . ? C12 N1 C8 58.8(2) . . . ? C12 N1 C5 96.3(2) . . . ? C12 N1 H8 76.9(9) . . . no C12 N1 H11 18.7(9) . . . no C12 N1 C4 147.6(2) . . . ? C12 N1 H3 91.1(10) . . . no C12 N1 H2 77.6(14) . . . no C12 N1 H1 141.7(9) . . . no C12 N1 H4 104.3(9) . . . no C12 N1 O1 119.2(2) . . . ? C8 N1 C5 82.5(2) . . . ? C8 N1 H8 18.1(9) . . . no C8 N1 H11 77.5(9) . . . no C8 N1 C4 153.3(2) . . . ? C8 N1 H3 62.2(11) . . . no C8 N1 H2 79.4(14) . . . no C8 N1 H1 130.3(9) . . . no C8 N1 H4 90.7(9) . . . no C8 N1 O1 69.9(1) . . . ? C5 N1 H8 79.9(9) . . . no C5 N1 H11 100.1(9) . . . no C5 N1 C4 93.8(2) . . . ? C5 N1 H3 21.7(11) . . . no C5 N1 H2 20.2(14) . . . no C5 N1 H1 55.9(9) . . . no C5 N1 H4 9.2(9) . . . no C5 N1 O1 107.7(2) . . . ? H8 N1 H11 95.5(13) . . . no H8 N1 C4 135.3(9) . . . no H8 N1 H3 58.2(14) . . . no H8 N1 H2 83.2(17) . . . no H8 N1 H1 117.3(12) . . . no H8 N1 H4 86.4(13) . . . no H8 N1 O1 54.9(9) . . . no H11 N1 C4 129.0(9) . . . no H11 N1 H3 101.4(14) . . . no H11 N1 H2 80.0(17) . . . no H11 N1 H1 130.9(13) . . . no H11 N1 H4 106.2(13) . . . no H11 N1 O1 133.2(9) . . . no C4 N1 H3 108.5(10) . . . no C4 N1 H2 105.7(14) . . . no C4 N1 H1 38.0(9) . . . no C4 N1 H4 84.6(9) . . . no C4 N1 O1 86.33(13) . . . ? H3 N1 H2 31.6(17) . . . no H3 N1 H1 71.5(14) . . . no H3 N1 H4 28.7(13) . . . no H3 N1 O1 92.2(11) . . . no H2 N1 H1 69.8(17) . . . no H2 N1 H4 26.9(15) . . . no H2 N1 O1 123.8(14) . . . no H1 N1 H4 46.7(13) . . . no H1 N1 O1 95.9(8) . . . no H4 N1 O1 106.8(9) . . . no C4 N2 C1 118.6(4) . . . ? C4 N2 O1 145.7(3) . . . ? C4 N2 C3 29.0(2) . . . ? C4 N2 N1 87.6(3) . . . ? C4 N2 C6 34.4(3) . . . ? C4 N2 H7 56.2(13) . . . no C4 N2 H6 37.9(17) . . . no C4 N2 C2 58.1(3) . . . ? C4 N2 H8 136.3(8) . . . no C4 N2 H5 30.7(11) . . . no C4 N2 H1 20.5(9) . . . no C4 N2 H11 137.3(8) . . . no C4 N2 H10 112.0 . . . no C4 N2 C8 123.3(3) . . . ? C4 N2 H2 61.6(11) . . . no C1 N2 O1 27.2(2) . . . ? C1 N2 C3 89.6(3) . . . ? C1 N2 N1 31.0(2) . . . ? C1 N2 C6 152.9(3) . . . ? C1 N2 H7 170.4(12) . . . no C1 N2 H6 148.3(16) . . . no C1 N2 C2 60.5(2) . . . ? C1 N2 H8 88.3(8) . . . no C1 N2 H5 143.3(11) . . . no C1 N2 H1 98.0(9) . . . no C1 N2 H11 73.5(8) . . . no C1 N2 H10 117.7 . . . no C1 N2 C8 95.0(3) . . . ? C1 N2 H2 106.7(12) . . . no O1 N2 C3 116.7(2) . . . ? O1 N2 N1 58.2(1) . . . ? O1 N2 C6 178.2(3) . . . ? O1 N2 H7 157.6(13) . . . no O1 N2 H6 161.3(16) . . . no O1 N2 C2 87.7(2) . . . ? O1 N2 H8 65.7(8) . . . no O1 N2 H5 165.3(11) . . . no O1 N2 H1 125.2(8) . . . no O1 N2 H11 57.0(8) . . . no O1 N2 H10 96.8 . . . no O1 N2 C8 75.6(2) . . . ? O1 N2 H2 117.1(12) . . . no C3 N2 N1 58.6(2) . . . ? C3 N2 C6 63.4(2) . . . ? C3 N2 H7 84.8(13) . . . no C3 N2 H6 64.7(16) . . . no C3 N2 C2 29.1(1) . . . ? C3 N2 H8 144.2(8) . . . no C3 N2 H5 57.4(10) . . . no C3 N2 H1 8.5(8) . . . no C3 N2 H11 132.4(8) . . . no C3 N2 H10 132.8 . . . no C3 N2 C8 132.7(2) . . . ? C3 N2 H2 67.1(11) . . . no N1 N2 C6 122.0(2) . . . ? N1 N2 H7 142.2(13) . . . no N1 N2 H6 121.1(16) . . . no N1 N2 C2 29.52(12) . . . ? N1 N2 H8 114.3(8) . . . no N1 N2 H5 113.5(10) . . . no N1 N2 H1 67.1(8) . . . no N1 N2 H11 94.7(7) . . . no N1 N2 H10 136.6 . . . no N1 N2 C8 116.6(2) . . . ? N1 N2 H2 90.9(12) . . . no C6 N2 H7 22.9(12) . . . no C6 N2 H6 17.0(16) . . . no C6 N2 C2 92.4(2) . . . ? C6 N2 H8 113.1(8) . . . no C6 N2 H5 16.3(10) . . . no C6 N2 H1 54.9(8) . . . no C6 N2 H11 124.4(8) . . . no C6 N2 H10 84.1 . . . no C6 N2 C8 103.1(2) . . . ? C6 N2 H2 64.6(11) . . . no H7 N2 H6 32.8(18) . . . no H7 N2 C2 113.4(13) . . . no H7 N2 H8 100.8(14) . . . no H7 N2 H5 28.8(16) . . . no H7 N2 H1 76.5(15) . . . no H7 N2 H11 104.7(14) . . . no H7 N2 H10 62.0 . . . no H7 N2 C8 94.5(12) . . . no H7 N2 H2 63.9(16) . . . no H6 N2 C2 92.9(16) . . . no H6 N2 H8 101.7(18) . . . no H6 N2 H5 32.4(18) . . . no H6 N2 H1 56.6(18) . . . no H6 N2 H11 137.5(17) . . . no H6 N2 H10 93.9 . . . no H6 N2 C8 90.1(17) . . . no H6 N2 H2 81.1(19) . . . no C2 N2 H8 135.0(7) . . . no C2 N2 H5 85.1(10) . . . no C2 N2 H1 37.6(8) . . . no C2 N2 H11 115.5(7) . . . no C2 N2 H10 143.3 . . . no C2 N2 C8 130.7(2) . . . ? C2 N2 H2 77.2(11) . . . no H8 N2 H5 127.6(13) 2_765 2_765 2_765 no H8 N2 H1 143.5(12) 2_765 2_765 2_765 no H8 N2 H11 80.7(11) 2_765 2_765 2_765 no H8 N2 H10 78.4 2_765 2_765 2_765 no H8 N2 C8 13.2(8) 2_765 2_765 2_765 no H8 N2 H2 146.7(14) 2_765 2_765 2_765 no H5 N2 H1 49.5(13) . . . no H5 N2 H11 115.4(13) . . . no H5 N2 H10 81.6 . . . no H5 N2 C8 118.6(11) . . . no H5 N2 H2 48.7(15) . . . no H1 N2 H11 135.6(11) . . . no H1 N2 H10 127.5 . . . no H1 N2 C8 130.8(8) . . . no H1 N2 H2 65.1(14) . . . no H11 N2 H10 44.5 2_755 2_755 2_755 no H11 N2 C8 93.5(8) 2_755 2_755 2_755 no H11 N2 H2 75.7(13) 2_755 2_755 2_755 no H10 N2 C8 85.3 2_755 2_755 2_755 no H10 N2 H2 68.3 2_755 2_755 2_755 no C8 N2 H2 151.4(12) 2_765 2_765 2_765 no O1 C1 N2 122.5(4) . . . ? O1 C1 N1 118.6(4) . . . ? O1 C1 C4 152.6(4) . . . ? O1 C1 C2 147.3(4) . . . ? O1 C1 C7 86.7(3) . . . ? O1 C1 C3 176.0(4) . . . ? O1 C1 H11 61.9(8) . . . no O1 C1 H11 79.1(8) . . . no O1 C1 C12 77.0(3) . . . ? O1 C1 H8 64.1(7) . . . no O1 C1 O1 86.7(3) . . . ? O1 C1 C8 84.3(3) . . . ? O1 C1 H8 89.5(7) . . . no O1 C1 H1 176.3(8) . . . no N2 C1 N1 119.0(4) . . . ? N2 C1 C4 30.3(2) . . . ? N2 C1 C2 90.2(3) . . . ? N2 C1 C7 150.7(3) . . . ? N2 C1 C3 60.5(2) . . . ? N2 C1 H11 80.9(8) . . . no N2 C1 H11 136.7(8) . . . no N2 C1 C12 149.5(3) . . . ? N2 C1 H8 66.5(7) . . . no N2 C1 O1 100.2(3) . . . ? N2 C1 C8 148.8(3) . . . ? N2 C1 H8 137.6(7) . . . no N2 C1 H1 59.7(8) . . . no N1 C1 C4 88.8(3) . . . ? N1 C1 C2 28.8(2) . . . ? N1 C1 C7 31.9(2) . . . ? N1 C1 C3 58.6(2) . . . ? N1 C1 H11 130.2(8) . . . no N1 C1 H11 55.4(8) . . . no N1 C1 C12 48.1(2) . . . ? N1 C1 H8 150.9(7) . . . no N1 C1 O1 83.4(2) . . . ? N1 C1 C8 38.4(2) . . . ? N1 C1 H8 40.9(7) . . . no N1 C1 H1 59.4(8) . . . no C4 C1 C2 60.0(2) . . . ? C4 C1 C7 120.6(2) . . . ? C4 C1 C3 30.3(2) . . . ? C4 C1 H11 102.5(8) . . . no C4 C1 H11 121.9(8) . . . no C4 C1 C12 128.0(2) . . . ? C4 C1 H8 91.6(7) . . . no C4 C1 O1 95.8(2) . . . ? C4 C1 C8 121.0(2) . . . ? C4 C1 H8 113.1(7) . . . no C4 C1 H1 29.4(7) . . . no C2 C1 C7 60.7(2) . . . ? C2 C1 C3 29.8(2) . . . ? C2 C1 H11 132.5(8) . . . no C2 C1 H11 76.9(8) . . . no C2 C1 C12 74.0(2) . . . ? C2 C1 H8 139.7(7) . . . no C2 C1 O1 86.1(2) . . . ? C2 C1 C8 64.2(2) . . . ? C2 C1 H8 61.7(7) . . . no C2 C1 H1 30.6(7) . . . no C7 C1 C3 90.4(2) . . . ? C7 C1 H11 115.1(7) . . . no C7 C1 H11 38.6(8) . . . no C7 C1 C12 24.7(1) . . . ? C7 C1 H8 138.4(7) . . . no C7 C1 O1 82.5(2) . . . ? C7 C1 C8 20.13(13) . . . ? C7 C1 H8 32.3(7) . . . no C7 C1 H1 91.3(7) . . . no C3 C1 H11 121.9(8) . . . no C3 C1 H11 100.4(8) . . . no C3 C1 C12 101.5(2) . . . ? C3 C1 H8 116.9(7) . . . no C3 C1 O1 90.2(2) . . . ? C3 C1 C8 92.1(2) . . . ? C3 C1 H8 86.6(7) . . . no C3 C1 H1 0.9(8) . . . no H11 C1 H11 78.4(12) 2_755 2_755 2_755 no H11 C1 C12 90.7(7) 2_755 2_755 2_755 no H11 C1 H8 78.0(10) 2_755 2_755 2_755 no H11 C1 O1 141.3(8) 2_755 2_755 2_755 no H11 C1 C8 129.3(7) 2_755 2_755 2_755 no H11 C1 H8 141.5(10) 2_755 2_755 2_755 no H11 C1 H1 121.8(11) 2_755 2_755 2_755 no H11 C1 C12 15.1(7) . . . no H11 C1 H8 142.4(10) . . . no H11 C1 O1 119.5(8) . . . no H11 C1 C8 57.8(8) . . . no H11 C1 H8 70.7(10) . . . no H11 C1 H1 101.3(11) . . . no C12 C1 H8 140.4(7) . . . no C12 C1 O1 104.4(2) . . . ? C12 C1 C8 42.95(13) . . . ? C12 C1 H8 56.0(7) . . . no C12 C1 H1 102.4(7) . . . no H8 C1 O1 67.6(7) 2_765 2_765 2_765 no H8 C1 C8 121.6(7) 2_765 2_765 2_765 no H8 C1 H8 114.0(7) 2_765 2_765 2_765 no H8 C1 H1 116.0(10) 2_765 2_765 2_765 no O1 C1 C8 62.48(12) 2_765 2_765 2_765 ? O1 C1 H8 50.5(7) 2_765 2_765 2_765 no O1 C1 H1 90.0(7) 2_765 2_765 2_765 no C8 C1 H8 13.2(6) . . . no C8 C1 H1 92.8(7) . . . no H8 C1 H1 87.2(10) . . . no C3 C2 N1 117.2(4) . . . ? C3 C2 C5 123.5(4) . . . ? C3 C2 H1 21.6(14) . . . no C3 C2 H4 101.2(16) . . . no C3 C2 H2 133.2(19) . . . no C3 C2 H3 136.1(13) . . . no C3 C2 C4 30.2(2) . . . ? C3 C2 C1 87.7(3) . . . ? C3 C2 C7 147.7(3) . . . ? C3 C2 N2 58.5(3) . . . ? C3 C2 H8 140.2(8) . . . no C3 C2 C8 151.0(3) . . . ? C3 C2 C12 142.9(3) . . . ? C3 C2 H11 131.0(7) . . . no C3 C2 O1 98.5(3) . . . ? C3 C2 H1 91.3(8) . . . no N1 C2 C5 119.2(4) . . . ? N1 C2 H1 138.8(15) . . . no N1 C2 H4 141.6(15) . . . no N1 C2 H2 103.9(18) . . . no N1 C2 H3 102.0(14) . . . no N1 C2 C4 87.0(3) . . . ? N1 C2 C1 29.5(2) . . . ? N1 C2 C7 30.5(2) . . . ? N1 C2 N2 58.7(2) . . . ? N1 C2 H8 52.7(7) . . . no N1 C2 C8 46.0(2) . . . ? N1 C2 C12 36.7(2) . . . ? N1 C2 H11 39.6(7) . . . no N1 C2 O1 18.7(2) . . . ? N1 C2 H1 92.8(8) . . . no C5 C2 H1 102.0(15) . . . no C5 C2 H4 22.4(15) . . . no C5 C2 H2 25.0(18) . . . no C5 C2 H3 26.6(14) . . . no C5 C2 C4 153.6(4) . . . ? C5 C2 C1 148.7(4) . . . ? C5 C2 C7 88.8(3) . . . ? C5 C2 N2 176.7(3) . . . ? C5 C2 H8 80.1(8) . . . no C5 C2 C8 78.5(3) . . . ? C5 C2 C12 87.8(3) . . . ? C5 C2 H11 93.7(7) . . . no C5 C2 O1 137.9(3) . . . ? C5 C2 H1 87.4(8) . . . no H1 C2 H4 79.6(22) . . . no H1 C2 H2 114.3(23) . . . no H1 C2 H3 116.4(19) . . . no H1 C2 C4 51.8(14) . . . no H1 C2 C1 109.3(14) . . . no H1 C2 C7 169.3(14) . . . no H1 C2 N2 80.1(14) . . . no H1 C2 H8 144.5(15) . . . no H1 C2 C8 158.8(13) . . . no H1 C2 C12 157.7(13) . . . no H1 C2 H11 144.1(15) . . . no H1 C2 O1 120.1(14) . . . no H1 C2 H1 89.3(15) . . . no H4 C2 H2 41.2(21) . . . no H4 C2 H3 43.5(20) . . . no H4 C2 C4 131.3(15) . . . no H4 C2 C1 171.0(15) . . . no H4 C2 C7 111.1(15) . . . no H4 C2 N2 159.5(15) . . . no H4 C2 H8 98.3(17) . . . no H4 C2 C8 99.4(15) . . . no H4 C2 C12 108.6(15) . . . no H4 C2 H11 112.3(16) . . . no H4 C2 O1 160.3(15) . . . no H4 C2 H1 87.3(16) . . . no H2 C2 H3 42.1(22) . . . no H2 C2 C4 153.6(19) . . . no H2 C2 C1 130.7(18) . . . no H2 C2 C7 75.6(18) . . . no H2 C2 N2 151.7(18) . . . no H2 C2 H8 82.5(21) . . . no H2 C2 C8 74.9(19) . . . no H2 C2 C12 68.1(18) . . . no H2 C2 H11 71.1(19) . . . no H2 C2 O1 121.5(18) . . . no H2 C2 H1 108.7(20) . . . no H3 C2 C4 159.2(13) . . . no H3 C2 C1 129.1(14) . . . no H3 C2 C7 73.6(13) . . . no H3 C2 N2 154.0(14) . . . no H3 C2 H8 54.9(15) . . . no H3 C2 C8 56.6(14) . . . no H3 C2 C12 80.8(13) . . . no H3 C2 H11 91.6(15) . . . no H3 C2 O1 118.9(14) . . . no H3 C2 H1 66.8(16) . . . no C4 C2 C1 57.6(2) . . . ? C4 C2 C7 117.5(2) . . . ? C4 C2 N2 28.33(13) . . . ? C4 C2 H8 122.2(8) . . . no C4 C2 C8 126.7(2) . . . ? C4 C2 C12 115.7(2) . . . ? C4 C2 H11 106.8(7) . . . no C4 C2 O1 68.4(2) . . . ? C4 C2 H1 94.4(7) . . . no C1 C2 C7 60.0(2) . . . ? C1 C2 N2 29.24(13) . . . ? C1 C2 H8 75.0(7) . . . no C1 C2 C8 72.7(2) . . . ? C1 C2 C12 62.8(2) . . . ? C1 C2 H11 60.1(7) . . . no C1 C2 O1 10.87(13) . . . ? C1 C2 H1 93.6(8) . . . no C7 C2 N2 89.2(2) . . . ? C7 C2 H8 37.1(7) . . . no C7 C2 C8 24.07(13) . . . ? C7 C2 C12 20.0(1) . . . ? C7 C2 H11 32.6(7) . . . no C7 C2 O1 49.16(13) . . . ? C7 C2 H1 91.5(8) . . . no N2 C2 H8 99.7(7) . . . no N2 C2 C8 100.5(2) . . . ? N2 C2 C12 89.4(2) . . . ? N2 C2 H11 83.1(7) . . . no N2 C2 O1 40.11(11) . . . ? N2 C2 H1 95.2(8) . . . no H8 C2 C8 14.2(7) . . . no H8 C2 C12 56.4(7) . . . no H8 C2 H11 69.7(10) . . . no H8 C2 O1 65.8(7) . . . no H8 C2 H1 55.3(10) . . . no C8 C2 C12 42.57(13) . . . ? C8 C2 H11 56.0(7) . . . no C8 C2 O1 62.30(12) . . . ? C8 C2 H1 69.5(8) . . . no C12 C2 H11 13.7(6) . . . no C12 C2 O1 53.36(12) . . . ? C12 C2 H1 111.4(8) . . . no H11 C2 O1 52.5(7) . . . no H11 C2 H1 123.9(11) . . . no O1 C2 H1 92.3(8) . . . no H1 C3 C2 121.2(33) . . . no H1 C3 C4 118.7(33) . . . no H1 C3 N1 152.8(32) . . . no H1 C3 N2 146.5(33) . . . no H1 C3 C5 91.6(32) . . . no H1 C3 C6 87.8(32) . . . no H1 C3 H4 73.8(34) . . . no H1 C3 H5 74.1(34) . . . no H1 C3 C1 176.0(32) . . . no H1 C3 H6 83.7(36) . . . no H1 C3 H2 96.4(35) . . . no H1 C3 H3 96.9(33) . . . no H1 C3 O1 19.5(32) . . . no H1 C3 H7 97.6(34) . . . no H1 C3 H2 97.3(34) . . . no H1 C3 H11 37.1(32) . . . no H1 C3 H3 77.4(32) . . . no C2 C3 C4 120.1(4) . . . ? C2 C3 N1 31.6(2) . . . ? C2 C3 N2 92.4(3) . . . ? C2 C3 C5 29.7(2) . . . ? C2 C3 C6 151.0(4) . . . ? C2 C3 H4 47.4(12) . . . no C2 C3 H5 156.0(12) . . . no C2 C3 C1 62.5(3) . . . ? C2 C3 H6 151.6(16) . . . no C2 C3 H2 28.5(13) . . . no C2 C3 H3 26.8(9) . . . no C2 C3 O1 102.0(3) . . . ? C2 C3 H7 140.4(9) . . . no C2 C3 H2 105.2(12) . . . no C2 C3 H11 120.5(7) . . . no C2 C3 H3 122.7(9) . . . no C4 C3 N1 88.5(3) . . . ? C4 C3 N2 27.8(2) . . . ? C4 C3 C5 149.6(4) . . . ? C4 C3 C6 31.0(3) . . . ? C4 C3 H4 167.1(12) . . . no C4 C3 H5 48.2(13) . . . no C4 C3 C1 57.6(3) . . . ? C4 C3 H6 38.1(15) . . . no C4 C3 H2 141.5(12) . . . no C4 C3 H3 142.8(9) . . . no C4 C3 O1 137.8(3) . . . ? C4 C3 H7 22.1(9) . . . no C4 C3 H2 65.4(13) . . . no C4 C3 H11 105.9(7) . . . no C4 C3 H3 71.5(9) . . . no N1 C3 N2 60.8(2) . . . ? N1 C3 C5 61.3(2) . . . ? N1 C3 C6 119.5(3) . . . ? N1 C3 H4 79.0(12) . . . no N1 C3 H5 131.3(12) . . . no N1 C3 C1 30.91(13) . . . ? N1 C3 H6 122.3(16) . . . no N1 C3 H2 57.7(12) . . . no N1 C3 H3 56.4(9) . . . no N1 C3 O1 133.5(2) . . . ? N1 C3 H7 109.4(9) . . . no N1 C3 H2 94.2(12) . . . no N1 C3 H11 140.1(7) . . . no N1 C3 H3 114.3(9) . . . no N2 C3 C5 122.0(3) . . . ? N2 C3 C6 58.7(2) . . . ? N2 C3 H4 139.7(12) . . . no N2 C3 H5 74.2(12) . . . no N2 C3 C1 29.88(13) . . . ? N2 C3 H6 63.9(15) . . . no N2 C3 H2 115.9(12) . . . no N2 C3 H3 115.8(9) . . . no N2 C3 O1 165.1(2) . . . ? N2 C3 H7 49.3(9) . . . no N2 C3 H2 71.4(12) . . . no N2 C3 H11 127.1(7) . . . no N2 C3 H3 84.6(8) . . . no C5 C3 C6 176.1(3) . . . ? C5 C3 H4 17.8(12) . . . no C5 C3 H5 154.3(13) . . . no C5 C3 C1 92.2(2) . . . ? C5 C3 H6 166.2(16) . . . no C5 C3 H2 14.3(12) . . . no C5 C3 H3 14.7(9) . . . no C5 C3 O1 72.6(2) . . . ? C5 C3 H7 166.5(9) . . . no C5 C3 H2 110.9(12) . . . no C5 C3 H11 96.7(7) . . . no C5 C3 H3 121.8(9) . . . no C6 C3 H4 161.0(12) . . . no C6 C3 H5 22.2(12) . . . no C6 C3 C1 88.6(2) . . . ? C6 C3 H6 17.2(15) . . . no C6 C3 H2 162.2(12) . . . no C6 C3 H3 169.1(9) . . . no C6 C3 O1 107.0(2) . . . ? C6 C3 H7 11.6(9) . . . no C6 C3 H2 65.4(12) . . . no C6 C3 H11 80.4(7) . . . no C6 C3 H3 61.8(9) . . . no H4 C3 H5 141.1(18) . . . no H4 C3 C1 110.0(12) . . . no H4 C3 H6 154.4(19) . . . no H4 C3 H2 26.0(15) . . . no H4 C3 H3 27.2(15) . . . no H4 C3 O1 54.9(12) . . . no H4 C3 H7 166.6(15) . . . no H4 C3 H2 111.8(16) . . . no H4 C3 H11 82.2(14) . . . no H4 C3 H3 116.6(14) . . . no H5 C3 C1 102.9(12) . . . no H5 C3 H6 35.3(18) . . . no H5 C3 H2 144.3(17) . . . no H5 C3 H3 168.2(16) . . . no H5 C3 O1 93.4(12) . . . no H5 C3 H7 26.2(16) . . . no H5 C3 H2 52.0(16) . . . no H5 C3 H11 59.0(14) . . . no H5 C3 H3 76.6(14) . . . no C1 C3 H6 92.3(16) . . . no C1 C3 H2 87.5(12) . . . no C1 C3 H3 86.4(9) . . . no C1 C3 O1 163.7(2) . . . ? C1 C3 H7 79.0(9) . . . no C1 C3 H2 82.6(12) . . . no C1 C3 H11 143.5(7) . . . no C1 C3 H3 99.4(8) . . . no H6 C3 H2 179.4(19) . . . no H6 C3 H3 153.4(18) . . . no H6 C3 O1 101.3(15) . . . no H6 C3 H7 26.7(16) . . . no H6 C3 H2 82.6(19) . . . no H6 C3 H11 87.3(17) . . . no H6 C3 H3 44.5(17) . . . no H2 C3 H3 27.1(15) . . . no H2 C3 O1 78.9(12) . . . no H2 C3 H7 152.8(15) . . . no H2 C3 H2 96.8(16) . . . no H2 C3 H11 92.5(14) . . . no H2 C3 H3 136.0(15) . . . no H3 C3 O1 77.5(9) . . . no H3 C3 H7 164.9(13) . . . no H3 C3 H2 123.4(15) . . . no H3 C3 H11 109.2(11) . . . no H3 C3 H3 109.5(10) . . . no O1 C3 H7 117.1(9) 1_455 1_455 1_455 no O1 C3 H2 107.8(12) 1_455 1_455 1_455 no O1 C3 H11 47.4(7) 1_455 1_455 1_455 no O1 C3 H3 84.5(8) 1_455 1_455 1_455 no H7 C3 H2 58.3(15) . . . no H7 C3 H11 84.9(11) . . . no H7 C3 H3 70.1(12) . . . no H2 C3 H11 61.1(14) 2_655 2_655 2_655 no H2 C3 H3 127.0(14) 2_655 2_655 2_655 no H11 C3 H3 105.5(11) 2_655 2_655 2_655 no N2 C4 C3 123.3(4) . . . ? N2 C4 C6 115.8(4) . . . ? N2 C4 H6 116.3(24) . . . no N2 C4 H1 145.5(14) . . . no N2 C4 H5 129.9(16) . . . no N2 C4 H7 91.9(15) . . . no N2 C4 C1 31.2(2) . . . ? N2 C4 C2 93.6(3) . . . ? N2 C4 N1 62.8(2) . . . ? N2 C4 H2 95.6(13) . . . no N2 C4 H3 113.6(9) . . . no N2 C4 O1 21.8(2) . . . ? C3 C4 C6 120.9(4) . . . ? C3 C4 H6 114.8(23) . . . no C3 C4 H1 22.2(13) . . . no C3 C4 H5 101.6(16) . . . no C3 C4 H7 143.5(15) . . . no C3 C4 C1 92.1(3) . . . ? C3 C4 C2 29.7(2) . . . ? C3 C4 N1 60.5(3) . . . ? C3 C4 H2 90.0(13) . . . no C3 C4 H3 84.9(9) . . . no C3 C4 O1 101.5(3) . . . ? C6 C4 H6 25.4(23) . . . no C6 C4 H1 98.7(14) . . . no C6 C4 H5 28.5(16) . . . no C6 C4 H7 25.7(14) . . . no C6 C4 C1 147.0(4) . . . ? C6 C4 C2 150.5(4) . . . ? C6 C4 N1 177.8(4) . . . ? C6 C4 H2 83.8(13) . . . no C6 C4 H3 72.1(10) . . . no C6 C4 O1 137.6(4) . . . ? H6 C4 H1 94.6(27) . . . no H6 C4 H5 49.6(26) . . . no H6 C4 H7 43.9(24) . . . no H6 C4 C1 141.9(24) . . . no H6 C4 C2 140.7(23) . . . no H6 C4 N1 156.4(24) . . . no H6 C4 H2 108.8(26) . . . no H6 C4 H3 47.3(24) . . . no H6 C4 O1 134.1(24) . . . no H1 C4 H5 81.4(21) . . . no H1 C4 H7 122.1(20) . . . no H1 C4 C1 114.3(14) . . . no H1 C4 C2 51.9(14) . . . no H1 C4 N1 82.7(14) . . . no H1 C4 H2 88.0(18) . . . no H1 C4 H3 75.6(16) . . . no H1 C4 O1 123.7(14) . . . no H5 C4 H7 42.1(21) . . . no H5 C4 C1 153.5(15) . . . no H5 C4 C2 127.7(16) . . . no H5 C4 N1 151.0(16) . . . no H5 C4 H2 60.8(20) . . . no H5 C4 H3 89.4(17) . . . no H5 C4 O1 148.3(15) . . . no H7 C4 C1 122.6(15) . . . no H7 C4 C2 167.1(14) . . . no H7 C4 N1 152.4(14) . . . no H7 C4 H2 76.0(19) . . . no H7 C4 H3 89.7(17) . . . no H7 C4 O1 113.6(14) . . . no C1 C4 C2 62.4(2) . . . ? C1 C4 N1 31.6(1) . . . ? C1 C4 H2 97.1(13) . . . no C1 C4 H3 114.6(9) . . . no C1 C4 O1 9.44(12) . . . ? C2 C4 N1 30.83(13) . . . ? C2 C4 H2 91.9(13) . . . no C2 C4 H3 98.8(9) . . . no C2 C4 O1 71.9(2) . . . ? N1 C4 H2 94.6(13) . . . no N1 C4 H3 109.9(9) . . . no N1 C4 O1 41.05(11) . . . ? H2 C4 H3 148.0(15) 2_655 2_655 2_655 no H2 C4 O1 97.9(13) 2_655 2_655 2_655 no H3 C4 O1 114.1(9) 2_665 2_665 2_665 no H4 C5 H2 108.1(56) . . . no H4 C5 H3 112.2(46) . . . no H4 C5 C2 111.4(37) . . . no H4 C5 N1 140.4(37) . . . no H4 C5 C3 84.6(37) . . . no H4 C5 H1 66.5(38) . . . no H4 C5 C7 171.1(37) . . . no H4 C5 H8 146.1(38) . . . no H4 C5 C8 158.9(37) . . . no H4 C5 H6 91.1(39) . . . no H4 C5 O1 22.0(36) . . . no H2 C5 H3 98.8(48) . . . no H2 C5 C2 113.6(40) . . . no H2 C5 N1 96.1(41) . . . no H2 C5 C3 125.0(40) . . . no H2 C5 H1 129.2(42) . . . no H2 C5 C7 76.8(41) . . . no H2 C5 H8 99.8(43) . . . no H2 C5 C8 86.4(41) . . . no H2 C5 H6 116.9(43) . . . no H2 C5 O1 124.2(42) . . . no H3 C5 C2 112.1(29) . . . no H3 C5 N1 93.8(28) . . . no H3 C5 C3 126.1(29) . . . no H3 C5 H1 130.8(30) . . . no H3 C5 C7 73.7(27) . . . no H3 C5 H8 43.0(28) . . . no H3 C5 C8 48.8(27) . . . no H3 C5 H6 23.6(30) . . . no H3 C5 O1 118.7(27) . . . no C2 C5 N1 29.0(2) . . . ? C2 C5 C3 26.8(2) . . . ? C2 C5 H1 44.9(11) . . . no C2 C5 C7 59.7(3) . . . ? C2 C5 H8 72.7(7) . . . no C2 C5 C8 74.7(3) . . . ? C2 C5 H6 113.4(14) . . . no C2 C5 O1 90.0(3) . . . ? N1 C5 C3 55.8(2) . . . ? N1 C5 H1 73.9(11) . . . no N1 C5 C7 30.68(13) . . . ? N1 C5 H8 50.8(7) . . . no N1 C5 C8 48.4(2) . . . ? N1 C5 H6 105.5(13) . . . no N1 C5 O1 119.0(2) . . . ? C3 C5 H1 18.1(10) . . . no C3 C5 C7 86.5(2) . . . ? C3 C5 H8 95.0(7) . . . no C3 C5 C8 99.9(2) . . . ? C3 C5 H6 116.0(13) . . . no C3 C5 O1 63.4(2) . . . ? H1 C5 C7 104.6(11) . . . no H1 C5 H8 109.5(12) . . . no H1 C5 C8 116.5(11) . . . no H1 C5 H6 113.7(16) . . . no H1 C5 O1 45.4(11) . . . no C7 C5 H8 35.5(7) . . . no C7 C5 C8 25.12(13) . . . ? C7 C5 H6 93.2(13) . . . no C7 C5 O1 149.4(2) . . . ? H8 C5 C8 14.0(7) . . . no H8 C5 H6 58.6(15) . . . no H8 C5 O1 135.9(8) . . . no C8 C5 H6 68.2(13) . . . no C8 C5 O1 149.4(2) . . . ? H6 C5 O1 95.1(13) 2_665 2_665 2_665 no H6 C6 H7 111.6(62) . . . no H6 C6 H5 127.0(61) . . . no H6 C6 C4 103.0(53) . . . no H6 C6 N2 104.9(53) . . . no H6 C6 C3 98.2(54) . . . no H6 C6 H1 93.5(56) . . . no H6 C6 H3 24.5(54) . . . no H6 C6 H2 166.7(57) . . . no H6 C6 H9 44.8(54) . . . no H7 C6 H5 96.1(42) . . . no H7 C6 C4 112.7(30) . . . no H7 C6 N2 85.0(30) . . . no H7 C6 C3 137.6(29) . . . no H7 C6 H1 152.0(31) . . . no H7 C6 H3 131.3(32) . . . no H7 C6 H2 81.5(31) . . . no H7 C6 H9 71.5(30) . . . no H5 C6 C4 106.5(31) . . . no H5 C6 N2 122.2(31) . . . no H5 C6 C3 88.5(31) . . . no H5 C6 H1 77.1(33) . . . no H5 C6 H3 125.8(32) . . . no H5 C6 H2 50.5(33) . . . no H5 C6 H9 114.3(32) . . . no C4 C6 N2 29.8(2) . . . ? C4 C6 C3 28.1(2) . . . ? C4 C6 H1 46.5(11) . . . no C4 C6 H3 80.9(9) . . . no C4 C6 H2 68.4(12) . . . no C4 C6 H9 138.4(9) . . . no N2 C6 C3 57.9(2) . . . ? N2 C6 H1 76.3(11) . . . no N2 C6 H3 90.8(9) . . . no N2 C6 H2 72.9(12) . . . no N2 C6 H9 120.4(9) . . . no C3 C6 H1 18.4(10) . . . no C3 C6 H3 73.7(9) . . . no C3 C6 H2 69.3(12) . . . no C3 C6 H9 142.9(9) . . . no H1 C6 H3 70.4(13) . . . no H1 C6 H2 73.2(15) . . . no H1 C6 H9 136.2(13) . . . no H3 C6 H2 142.8(15) 2_665 2_665 2_665 no H3 C6 H9 69.2(12) 2_665 2_665 2_665 no H2 C6 H9 147.7(14) 2_655 2_655 2_655 no C8 C7 C12 121.1(4) . . . ? C8 C7 N1 119.5(4) . . . ? C8 C7 H8 21.7(12) . . . no C8 C7 H11 142.9(12) . . . no C8 C7 C9 30.4(2) . . . ? C8 C7 C11 90.6(3) . . . ? C8 C7 C1 122.3(3) . . . ? C8 C7 C2 109.3(3) . . . ? C8 C7 O1 115.0(3) . . . ? C8 C7 H3 73.1(11) . . . no C8 C7 C10 60.4(3) . . . ? C8 C7 H2 100.1(14) . . . no C8 C7 C5 93.7(3) . . . ? C8 C7 H10 98.6 . . . no C8 C7 H4 96.4(8) . . . no C12 C7 N1 119.4(4) . . . ? C12 C7 H8 142.7(12) . . . no C12 C7 H11 21.7(12) . . . no C12 C7 C9 90.8(3) . . . ? C12 C7 C11 30.6(3) . . . ? C12 C7 C1 107.8(3) . . . ? C12 C7 C2 122.4(3) . . . ? C12 C7 O1 95.1(3) . . . ? C12 C7 H3 124.5(11) . . . no C12 C7 C10 60.7(3) . . . ? C12 C7 H2 97.0(15) . . . no C12 C7 C5 115.7(3) . . . ? C12 C7 H10 22.6 . . . no C12 C7 H4 65.3(8) . . . no N1 C7 H8 97.9(12) . . . no N1 C7 H11 97.6(12) . . . no N1 C7 C9 149.9(3) . . . ? N1 C7 C11 149.9(3) . . . ? N1 C7 C1 30.7(2) . . . ? N1 C7 C2 28.7(2) . . . ? N1 C7 O1 58.0(2) . . . ? N1 C7 H3 74.2(11) . . . no N1 C7 C10 179.4(3) . . . ? N1 C7 H2 72.9(14) . . . no N1 C7 C5 60.2(2) . . . ? N1 C7 H10 141.8 . . . no N1 C7 H4 107.6(8) . . . no H8 C7 H11 164.4(17) . . . no H8 C7 C9 52.1(12) . . . no H8 C7 C11 112.2(12) . . . no H8 C7 C1 103.7(12) . . . no H8 C7 C2 90.7(12) . . . no H8 C7 O1 104.1(12) . . . no H8 C7 H3 64.3(16) . . . no H8 C7 C10 82.1(12) . . . no H8 C7 H2 95.2(19) . . . no H8 C7 C5 82.9(12) . . . no H8 C7 H10 120.3 . . . no H8 C7 H4 103.9(14) . . . no H11 C7 C9 112.5(12) . . . no H11 C7 C11 52.3(12) . . . no H11 C7 C1 89.0(12) . . . no H11 C7 C2 103.7(12) . . . no H11 C7 O1 82.9(12) . . . no H11 C7 H3 121.9(16) . . . no H11 C7 C10 82.5(12) . . . no H11 C7 H2 90.8(19) . . . no H11 C7 C5 106.3(12) . . . no H11 C7 H10 44.3 . . . no H11 C7 H4 69.7(15) . . . no C9 C7 C11 60.2(2) . . . ? C9 C7 C1 144.8(3) . . . ? C9 C7 C2 133.8(2) . . . ? C9 C7 O1 124.6(2) . . . ? C9 C7 H3 88.5(11) . . . no C9 C7 C10 30.0(2) . . . ? C9 C7 H2 104.7(14) . . . no C9 C7 C5 108.0(2) . . . ? C9 C7 H10 68.2 . . . no C9 C7 H4 84.6(8) . . . no C11 C7 C1 132.9(3) . . . ? C11 C7 C2 144.8(3) . . . ? C11 C7 O1 111.4(2) . . . ? C11 C7 H3 118.6(10) . . . no C11 C7 C10 30.2(2) . . . ? C11 C7 H2 103.6(15) . . . no C11 C7 C5 122.2(2) . . . ? C11 C7 H10 8.2 . . . no C11 C7 H4 65.7(8) . . . no C1 C7 C2 59.3(2) . . . ? C1 C7 O1 27.37(13) . . . ? C1 C7 H3 103.8(11) . . . no C1 C7 C10 149.9(2) . . . ? C1 C7 H2 102.4(14) . . . no C1 C7 C5 90.9(2) . . . ? C1 C7 H10 127.7 . . . no C1 C7 H4 77.0(8) . . . no C2 C7 O1 86.7(2) . . . ? C2 C7 H3 47.1(11) . . . no C2 C7 C10 150.7(2) . . . ? C2 C7 H2 45.8(14) . . . no C2 C7 C5 31.5(2) . . . ? C2 C7 H10 138.4 . . . no C2 C7 H4 136.1(8) . . . no O1 C7 H3 129.3(11) . . . no O1 C7 C10 122.6(2) . . . ? O1 C7 H2 129.0(14) . . . no O1 C7 C5 118.2(2) . . . ? O1 C7 H10 109.0 . . . no O1 C7 H4 49.8(8) . . . no H3 C7 C10 105.2(11) . . . no H3 C7 H2 31.3(17) . . . no H3 C7 C5 20.7(11) . . . no H3 C7 H10 119.3 . . . no H3 C7 H4 168.2(14) . . . no C10 C7 H2 106.5(14) . . . no C10 C7 C5 119.2(2) . . . ? C10 C7 H10 38.3 . . . no C10 C7 H4 73.0(8) . . . no H2 C7 C5 19.4(14) . . . no H2 C7 H10 100.4 . . . no H2 C7 H4 160.5(16) . . . no C5 C7 H10 119.6 . . . no C5 C7 H4 167.1(8) . . . no H10 C7 H4 66.7 . . . no H8 C8 C9 123.2(29) . . . no H8 C8 C7 117.9(29) . . . no H8 C8 C10 152.6(29) . . . no H8 C8 C12 147.3(29) . . . no H8 C8 N1 86.8(28) . . . no H8 C8 H3 72.8(31) . . . no H8 C8 C11 176.7(29) . . . no H8 C8 BR1 87.7(28) . . . no H8 C8 H11 139.6(30) . . . no H8 C8 H9 144.1(30) . . . no H8 C8 C2 77.1(29) . . . no H8 C8 C5 80.7(29) . . . no H8 C8 N2 58.6(29) . . . no H8 C8 H2 96.8(33) . . . no H8 C8 C1 85.5(28) . . . no H8 C8 O1 35.5(28) . . . no H8 C8 O1 93.6(28) . . . no C9 C8 C7 118.9(4) . . . ? C9 C8 C10 29.5(3) . . . ? C9 C8 C12 89.5(3) . . . ? C9 C8 N1 150.0(4) . . . ? C9 C8 H3 120.1(11) . . . no C9 C8 C11 59.4(3) . . . ? C9 C8 BR1 35.5(2) . . . ? C9 C8 H11 97.2(8) . . . no C9 C8 H9 21.0(9) . . . no C9 C8 C2 150.8(3) . . . ? C9 C8 C5 128.3(3) . . . ? C9 C8 N2 98.6(3) . . . ? C9 C8 H2 114.8(13) . . . no C9 C8 C1 145.8(3) . . . ? C9 C8 O1 135.9(3) . . . ? C9 C8 O1 128.0(3) . . . ? C7 C8 C10 89.5(3) . . . ? C7 C8 C12 29.4(2) . . . ? C7 C8 N1 31.1(2) . . . ? C7 C8 H3 77.5(12) . . . no C7 C8 C11 59.5(3) . . . ? C7 C8 BR1 154.3(3) . . . ? C7 C8 H11 21.7(7) . . . no C7 C8 H9 98.0(9) . . . no C7 C8 C2 46.6(2) . . . ? C7 C8 C5 61.2(3) . . . ? C7 C8 N2 112.5(3) . . . ? C7 C8 H2 55.8(11) . . . no C7 C8 C1 37.5(2) . . . ? C7 C8 O1 95.2(3) . . . ? C7 C8 O1 44.0(2) . . . ? C10 C8 C12 60.0(2) . . . ? C10 C8 N1 120.6(3) . . . ? C10 C8 H3 118.3(11) . . . no C10 C8 C11 29.9(2) . . . ? C10 C8 BR1 65.0(2) . . . ? C10 C8 H11 67.7(7) . . . no C10 C8 H9 8.5(9) . . . no C10 C8 C2 128.4(2) . . . ? C10 C8 C5 117.1(2) . . . ? C10 C8 N2 111.3(2) . . . ? C10 C8 H2 100.6(12) . . . no C10 C8 C1 119.4(2) . . . ? C10 C8 O1 149.1(2) . . . ? C10 C8 O1 106.5(2) . . . ? C12 C8 N1 60.5(2) . . . ? C12 C8 H3 93.2(11) . . . no C12 C8 C11 30.1(2) . . . ? C12 C8 BR1 125.0(2) . . . ? C12 C8 H11 7.7(7) . . . no C12 C8 H9 68.5(9) . . . no C12 C8 C2 73.4(2) . . . ? C12 C8 C5 79.4(2) . . . ? C12 C8 N2 120.0(2) . . . ? C12 C8 H2 67.2(12) . . . no C12 C8 C1 63.3(2) . . . ? C12 C8 O1 119.6(2) . . . ? C12 C8 O1 60.6(2) . . . ? N1 C8 H3 64.1(11) . . . no N1 C8 C11 90.6(2) . . . ? N1 C8 BR1 173.7(2) . . . ? N1 C8 H11 52.8(7) . . . no N1 C8 H9 129.1(9) . . . no N1 C8 C2 23.83(11) . . . ? N1 C8 C5 49.1(1) . . . ? N1 C8 N2 98.4(2) . . . ? N1 C8 H2 54.2(12) . . . no N1 C8 C1 20.88(11) . . . ? N1 C8 O1 68.7(1) . . . ? N1 C8 O1 40.33(11) . . . ? H3 C8 C11 108.0(11) . . . no H3 C8 BR1 111.2(11) . . . no H3 C8 H11 89.1(13) . . . no H3 C8 H9 120.6(13) . . . no H3 C8 C2 40.6(11) . . . no H3 C8 C5 16.5(11) . . . no H3 C8 N2 129.5(10) . . . no H3 C8 H2 26.1(15) . . . no H3 C8 C1 83.6(11) . . . no H3 C8 O1 92.4(10) . . . no H3 C8 O1 104.1(11) . . . no C11 C8 BR1 94.9(2) . . . ? C11 C8 H11 37.8(7) . . . no C11 C8 H9 38.4(9) . . . no C11 C8 C2 101.4(2) . . . ? C11 C8 C5 99.2(2) . . . ? C11 C8 N2 119.7(2) . . . ? C11 C8 H2 83.5(12) . . . no C11 C8 C1 91.4(2) . . . ? C11 C8 O1 141.2(2) . . . ? C11 C8 O1 83.1(2) . . . ? BR1 C8 H11 132.7(7) . . . no BR1 C8 H9 56.5(9) . . . no BR1 C8 C2 150.8(2) . . . ? BR1 C8 C5 126.7(2) . . . ? BR1 C8 N2 81.37(13) . . . ? BR1 C8 H2 123.5(12) . . . no BR1 C8 C1 161.0(2) . . . ? BR1 C8 O1 108.2(2) . . . ? BR1 C8 O1 143.4(2) . . . ? H11 C8 H9 76.2(11) . . . no H11 C8 C2 66.3(7) . . . no H11 C8 C5 74.4(7) . . . no H11 C8 N2 118.6(7) . . . no H11 C8 H2 63.7(14) . . . no H11 C8 C1 56.2(7) . . . no H11 C8 O1 113.3(7) . . . no H11 C8 O1 55.4(7) . . . no H9 C8 C2 136.1(9) . . . no H9 C8 C5 121.9(9) . . . no H9 C8 N2 107.3(9) . . . no H9 C8 H2 105.8(15) . . . no H9 C8 C1 126.9(9) . . . no H9 C8 O1 146.4(9) . . . no H9 C8 O1 112.5(8) . . . no C2 C8 C5 26.76(12) . . . ? C2 C8 N2 110.3(2) . . . ? C2 C8 H2 36.9(12) . . . no C2 C8 C1 43.15(12) . . . ? C2 C8 O1 73.03(13) . . . ? C2 C8 O1 63.52(12) . . . ? C5 C8 N2 130.7(2) . . . ? C5 C8 H2 16.6(12) . . . no C5 C8 C1 69.5(2) . . . ? C5 C8 O1 91.5(2) . . . ? C5 C8 O1 89.4(2) . . . ? N2 C8 H2 146.2(12) 2_765 2_765 2_765 no N2 C8 C1 80.0(1) 2_765 2_765 2_765 ? N2 C8 O1 39.27(10) 2_765 2_765 2_765 ? N2 C8 O1 68.54(12) 2_765 2_765 2_765 ? H2 C8 C1 75.0(12) . . . no H2 C8 O1 107.2(12) . . . no H2 C8 O1 92.7(12) . . . no C1 C8 O1 57.76(12) . . . ? C1 C8 O1 20.55(9) . . . ? O1 C8 O1 59.77(12) 2_765 2_765 2_765 ? C8 C9 C10 121.2(5) . . . ? C8 C9 BR1 119.7(4) . . . ? C8 C9 H8 20.1(11) . . . no C8 C9 H9 144.3(15) . . . no C8 C9 C7 30.7(2) . . . ? C8 C9 C11 91.0(3) . . . ? C8 C9 C12 60.7(3) . . . ? C8 C9 H10 100.4 . . . no C8 C9 H11 60.5(7) . . . no C8 C9 H3 40.5(8) . . . no C10 C9 BR1 119.1(4) . . . ? C10 C9 H8 141.2(12) . . . no C10 C9 H9 23.2(14) . . . no C10 C9 C7 90.5(4) . . . ? C10 C9 C11 30.2(3) . . . ? C10 C9 C12 60.5(3) . . . ? C10 C9 H10 20.9 . . . no C10 C9 H11 60.7(7) . . . no C10 C9 H3 116.2(9) . . . no BR1 C9 H8 99.7(12) . . . no BR1 C9 H9 96.0(14) . . . no BR1 C9 C7 150.3(3) . . . ? BR1 C9 C11 149.3(3) . . . ? BR1 C9 C12 178.2(3) . . . ? BR1 C9 H10 139.8 . . . no BR1 C9 H11 178.0(7) . . . no BR1 C9 H3 108.9(9) . . . no H8 C9 H9 164.1(18) . . . no H8 C9 C7 50.8(11) . . . no H8 C9 C11 111.0(12) . . . no H8 C9 C12 80.8(12) . . . no H8 C9 H10 120.4 . . . no H8 C9 H11 80.5(13) . . . no H8 C9 H3 43.9(14) . . . no H9 C9 C7 113.7(15) . . . no H9 C9 C11 53.4(14) . . . no H9 C9 C12 83.6(14) . . . no H9 C9 H10 44.1 . . . no H9 C9 H11 83.9(15) . . . no H9 C9 H3 131.8(16) . . . no C7 C9 C11 60.3(2) . . . ? C7 C9 C12 30.0(2) . . . ? C7 C9 H10 69.7 . . . no C7 C9 H11 29.8(6) . . . no C7 C9 H3 50.0(8) . . . no C11 C9 C12 30.3(2) . . . ? C11 C9 H10 9.5 . . . no C11 C9 H11 30.5(6) . . . no C11 C9 H3 93.4(8) . . . no C12 C9 H10 39.7 . . . no C12 C9 H11 0.3(7) . . . no C12 C9 H3 70.2(8) . . . no H10 C9 H11 39.9 . . . no H10 C9 H3 99.4 . . . no H11 C9 H3 69.9(11) . . . no H9 C10 C9 118.0(31) . . . no H9 C10 C11 122.2(31) . . . no H9 C10 H10 96.7 . . . no H9 C10 C8 147.2(31) . . . no H9 C10 C12 152.3(31) . . . no H9 C10 C7 176.9(32) . . . no H9 C10 BR1 82.3(31) . . . no H9 C10 H8 140.6(32) . . . no H9 C10 H11 145.1(31) . . . no H9 C10 H9 46.3(37) . . . no H9 C10 H6 29.0(35) . . . no C9 C10 C11 119.8(5) . . . ? C9 C10 H10 145.2 . . . no C9 C10 C8 29.3(3) . . . ? C9 C10 C12 89.6(3) . . . ? C9 C10 C7 59.5(3) . . . ? C9 C10 BR1 35.8(3) . . . ? C9 C10 H8 22.7(7) . . . no C9 C10 H11 96.8(8) . . . no C9 C10 H9 91.6(8) . . . no C9 C10 H6 126.9(13) . . . no C11 C10 H10 25.8 . . . no C11 C10 C8 90.4(4) . . . ? C11 C10 C12 30.2(3) . . . ? C11 C10 C7 60.3(3) . . . ? C11 C10 BR1 155.5(4) . . . ? C11 C10 H8 97.1(8) . . . no C11 C10 H11 22.9(7) . . . no C11 C10 H9 129.4(8) . . . no C11 C10 H6 107.2(13) . . . no H10 C10 C8 116.0 . . . no H10 C10 C12 55.8 . . . no H10 C10 C7 85.9 . . . no H10 C10 BR1 175.5 . . . no H10 C10 H8 122.7 . . . no H10 C10 H11 48.6 . . . no H10 C10 H9 115.8 . . . no H10 C10 H6 82.7 . . . no C8 C10 C12 60.3(2) . . . ? C8 C10 C7 30.1(2) . . . ? C8 C10 BR1 65.2(2) . . . ? C8 C10 H8 6.7(7) . . . no C8 C10 H11 67.5(7) . . . no C8 C10 H9 112.4(8) . . . no C8 C10 H6 149.9(12) . . . no C12 C10 C7 30.1(2) . . . ? C12 C10 BR1 125.4(2) . . . ? C12 C10 H8 66.9(7) . . . no C12 C10 H11 7.2(7) . . . no C12 C10 H9 138.2(8) . . . no C12 C10 H6 133.6(13) . . . no C7 C10 BR1 95.3(2) . . . ? C7 C10 H8 36.8(7) . . . no C7 C10 H11 37.4(7) . . . no C7 C10 H9 131.0(8) . . . no C7 C10 H6 153.6(13) . . . no BR1 C10 H8 58.5(7) . . . no BR1 C10 H11 132.6(7) . . . no BR1 C10 H9 66.5(7) . . . no BR1 C10 H6 94.4(12) . . . no H8 C10 H11 74.2(10) . . . no H8 C10 H9 107.4(10) . . . no H8 C10 H6 145.9(14) . . . no H11 C10 H9 137.7(11) . . . no H11 C10 H6 127.4(14) . . . no H9 C10 H6 75.3(15) 2_866 2_866 2_866 no H10 C11 C10 117.8 . . . no H10 C11 C12 122.0 . . . no H10 C11 H11 101.0 . . . no H10 C11 H9 96.4 . . . no H10 C11 C9 147.4 . . . no H10 C11 C7 151.9 . . . no H10 C11 C8 174.0 . . . no H10 C11 H4 106.5 . . . no H10 C11 H5 82.0 . . . no H10 C11 H8 174.7 . . . no C10 C11 C12 119.9(5) . . . ? C10 C11 H11 141.0(12) . . . no C10 C11 H9 21.6(13) . . . no C10 C11 C9 30.0(3) . . . ? C10 C11 C7 89.5(3) . . . ? C10 C11 C8 59.6(3) . . . ? C10 C11 H4 97.5(9) . . . no C10 C11 H5 115.2(10) . . . no C10 C11 H8 60.2(7) . . . no C12 C11 H11 21.1(11) . . . no C12 C11 H9 141.4(14) . . . no C12 C11 C9 89.8(3) . . . ? C12 C11 C7 30.3(3) . . . ? C12 C11 C8 60.2(3) . . . ? C12 C11 H4 72.2(9) . . . no C12 C11 H5 68.8(9) . . . no C12 C11 H8 59.7(7) . . . no H11 C11 H9 162.6(17) . . . no H11 C11 C9 111.0(12) . . . no H11 C11 C7 51.5(12) . . . no H11 C11 C8 81.4(12) . . . no H11 C11 H4 74.2(15) . . . no H11 C11 H5 63.7(15) . . . no H11 C11 H8 80.8(13) . . . no H9 C11 C9 51.6(13) . . . no H9 C11 C7 111.1(14) . . . no H9 C11 C8 81.2(13) . . . no H9 C11 H4 102.1(16) . . . no H9 C11 H5 118.1(17) . . . no H9 C11 H8 81.8(15) . . . no C9 C11 C7 59.5(2) . . . ? C9 C11 C8 29.6(2) . . . ? C9 C11 H4 88.6(9) . . . no C9 C11 H5 106.3(9) . . . no C9 C11 H8 30.2(6) . . . no C7 C11 C8 29.9(2) . . . ? C7 C11 H4 73.9(9) . . . no C7 C11 H5 80.3(9) . . . no C7 C11 H8 29.3(6) . . . no C8 C11 H4 79.4(9) . . . no C8 C11 H5 94.3(9) . . . no C8 C11 H8 0.7(6) . . . no H4 C11 H5 137.9(13) 1_655 1_655 1_655 no H4 C11 H8 78.8(10) 1_655 1_655 1_655 no H5 C11 H8 94.4(11) 2_655 2_655 2_655 no H11 C12 C7 119.7(28) . . . no H11 C12 C11 121.2(28) . . . no H11 C12 H10 97.3 . . . no H11 C12 C10 151.1(28) . . . no H11 C12 C8 149.2(28) . . . no H11 C12 N1 88.5(27) . . . no H11 C12 C9 178.7(28) . . . no H11 C12 H8 141.3(29) . . . no H11 C12 O1 81.0(28) . . . no H11 C12 C1 77.7(27) . . . no H11 C12 H5 75.9(31) . . . no H11 C12 H9 143.9(28) . . . no H11 C12 H4 95.3(31) . . . no H11 C12 H2 93.5(31) . . . no H11 C12 C2 87.2(28) . . . no H11 C12 H1 33.4(30) . . . no H11 C12 O1 10.0(28) . . . no C7 C12 C11 119.1(5) . . . ? C7 C12 H10 142.8 . . . no C7 C12 C10 89.1(3) . . . ? C7 C12 C8 29.4(3) . . . ? C7 C12 N1 31.2(2) . . . ? C7 C12 C9 59.2(3) . . . ? C7 C12 H8 21.6(7) . . . no C7 C12 O1 58.7(3) . . . ? C7 C12 C1 47.6(3) . . . ? C7 C12 H5 106.9(10) . . . no C7 C12 H9 96.3(9) . . . no C7 C12 H4 91.8(9) . . . no C7 C12 H2 58.1(13) . . . no C7 C12 C2 37.6(2) . . . ? C7 C12 H1 108.8(8) . . . no C7 C12 O1 126.9(4) . . . ? C11 C12 H10 24.0 . . . no C11 C12 C10 30.0(3) . . . ? C11 C12 C8 89.7(4) . . . ? C11 C12 N1 150.3(4) . . . ? C11 C12 C9 59.9(3) . . . ? C11 C12 H8 97.5(8) . . . no C11 C12 O1 132.7(4) . . . ? C11 C12 C1 152.2(4) . . . ? C11 C12 H5 86.9(10) . . . no C11 C12 H9 22.8(8) . . . no C11 C12 H4 83.6(9) . . . no C11 C12 H2 116.6(12) . . . no C11 C12 C2 145.8(4) . . . ? C11 C12 H1 121.0(8) . . . no C11 C12 O1 113.7(3) . . . ? H10 C12 C10 53.9 . . . no H10 C12 C8 113.5 . . . no H10 C12 N1 173.3 . . . no H10 C12 C9 83.7 . . . no H10 C12 H8 121.4 . . . no H10 C12 O1 138.0 . . . no H10 C12 C1 160.0 . . . no H10 C12 H5 77.3 . . . no H10 C12 H9 46.7 . . . no H10 C12 H4 87.6 . . . no H10 C12 H2 120.7 . . . no H10 C12 C2 156.7 . . . no H10 C12 H1 100.3 . . . no H10 C12 O1 90.3 . . . no C10 C12 C8 59.7(2) . . . ? C10 C12 N1 120.3(3) . . . ? C10 C12 C9 29.9(2) . . . ? C10 C12 H8 67.6(7) . . . no C10 C12 O1 118.6(2) . . . ? C10 C12 C1 128.8(2) . . . ? C10 C12 H5 96.0(10) . . . no C10 C12 H9 7.2(8) . . . no C10 C12 H4 83.7(9) . . . no C10 C12 H2 102.2(12) . . . no C10 C12 C2 119.5(2) . . . ? C10 C12 H1 140.8(8) . . . no C10 C12 O1 143.3(2) . . . ? C8 C12 N1 60.6(2) . . . ? C8 C12 C9 29.8(2) . . . ? C8 C12 H8 7.9(7) . . . no C8 C12 O1 77.2(2) . . . ? C8 C12 C1 73.8(2) . . . ? C8 C12 H5 108.2(10) . . . no C8 C12 H9 66.9(8) . . . no C8 C12 H4 87.8(9) . . . no C8 C12 H2 70.0(12) . . . no C8 C12 C2 64.0(2) . . . ? C8 C12 H1 131.7(8) . . . no C8 C12 O1 155.6(2) . . . ? N1 C12 C9 90.4(2) . . . ? N1 C12 H8 52.8(7) . . . no N1 C12 O1 46.21(12) . . . ? N1 C12 C1 25.28(12) . . . ? N1 C12 H5 101.0(10) . . . no N1 C12 H9 127.5(9) . . . no N1 C12 H4 95.2(9) . . . no N1 C12 H2 55.2(13) . . . no N1 C12 C2 19.63(11) . . . ? N1 C12 H1 82.7(8) . . . no N1 C12 O1 95.9(2) . . . ? C9 C12 H8 37.7(7) . . . no C9 C12 O1 98.8(2) . . . ? C9 C12 C1 101.6(2) . . . ? C9 C12 H5 103.5(10) . . . no C9 C12 H9 37.1(8) . . . no C9 C12 H4 85.5(9) . . . no C9 C12 H2 85.2(12) . . . no C9 C12 C2 91.6(2) . . . ? C9 C12 H1 145.6(8) . . . no C9 C12 O1 171.3(2) . . . ? H8 C12 O1 71.4(7) . . . no H8 C12 C1 66.3(7) . . . no H8 C12 H5 109.1(12) . . . no H8 C12 H9 74.8(11) . . . no H8 C12 H4 88.1(11) . . . no H8 C12 H2 66.9(15) . . . no H8 C12 C2 57.0(7) . . . no H8 C12 H1 126.4(11) . . . no H8 C12 O1 147.9(7) . . . no O1 C12 C1 22.64(10) . . . ? O1 C12 H5 140.4(10) . . . no O1 C12 H9 122.3(9) . . . no O1 C12 H4 51.1(9) . . . no O1 C12 H2 101.3(13) . . . no O1 C12 C2 65.28(13) . . . ? O1 C12 H1 100.4(8) . . . no O1 C12 O1 81.4(2) . . . ? C1 C12 H5 119.2(10) . . . no C1 C12 H9 134.7(9) . . . no C1 C12 H4 73.7(9) . . . no C1 C12 H2 79.1(13) . . . no C1 C12 C2 43.24(13) . . . ? C1 C12 H1 86.2(8) . . . no C1 C12 O1 81.9(2) . . . ? H5 C12 H9 94.3(13) 2_655 2_655 2_655 no H5 C12 H4 161.3(13) 2_655 2_655 2_655 no H5 C12 H2 49.5(16) 2_655 2_655 2_655 no H5 C12 C2 81.6(10) 2_655 2_655 2_655 no H5 C12 H1 46.0(13) 2_655 2_655 2_655 no H5 C12 O1 81.3(10) 2_655 2_655 2_655 no H9 C12 H4 83.0(12) . . . no H9 C12 H2 106.4(15) . . . no H9 C12 C2 126.3(8) . . . no H9 C12 H1 137.2(11) . . . no H9 C12 O1 136.2(8) . . . no H4 C12 H2 148.9(17) 1_655 1_655 1_655 no H4 C12 C2 114.8(9) 1_655 1_655 1_655 no H4 C12 H1 128.5(12) 1_655 1_655 1_655 no H4 C12 O1 87.9(9) 1_655 1_655 1_655 no H2 C12 C2 36.0(13) . . . no H2 C12 H1 63.2(14) . . . no H2 C12 O1 103.3(12) . . . no C2 C12 H1 71.2(8) . . . no C2 C12 O1 96.4(2) . . . ? H1 C12 O1 41.9(8) 2_655 2_655 2_655 no C3 H1 C4 39.1(24) . . . no C3 H1 C2 37.2(23) . . . no C3 H1 H4 87.4(35) . . . no C3 H1 O1 154.1(42) . . . no C3 H1 H5 87.9(36) . . . no C3 H1 C6 73.8(32) . . . no C3 H1 C5 70.4(30) . . . no C3 H1 H11 132.6(39) . . . no C3 H1 H6 79.1(36) . . . no C3 H1 N1 20.2(24) . . . no C3 H1 N2 25.1(25) . . . no C3 H1 H8 134.7(39) . . . no C3 H1 H2 69.4(32) . . . no C3 H1 H3 88.6(34) . . . no C3 H1 H3 69.1(31) . . . no C3 H1 C12 125.0(36) . . . no C3 H1 H7 68.9(32) . . . no C3 H1 H2 69.2(32) . . . no C3 H1 C1 3.1(25) . . . no C3 H1 C2 93.8(33) . . . no C4 H1 C2 76.3(18) . . . no C4 H1 H4 126.4(24) . . . no C4 H1 O1 165.8(23) . . . no C4 H1 H5 51.4(17) . . . no C4 H1 C6 34.7(8) . . . no C4 H1 C5 109.4(20) . . . no C4 H1 H11 115.4(21) . . . no C4 H1 H6 42.1(17) . . . no C4 H1 N1 59.3(13) . . . no C4 H1 N2 14.0(6) . . . no C4 H1 H8 106.2(19) . . . no C4 H1 H2 107.0(22) . . . no C4 H1 H3 70.8(15) . . . no C4 H1 H3 107.6(21) . . . no C4 H1 C12 106.1(17) . . . no C4 H1 H7 30.3(12) . . . no C4 H1 H2 58.9(16) . . . no C4 H1 C1 36.3(9) . . . no C4 H1 C2 96.2(16) . . . no C2 H1 H4 50.2(16) . . . no C2 H1 O1 117.2(21) . . . no C2 H1 H5 122.6(25) . . . no C2 H1 C6 111.0(21) . . . no C2 H1 C5 33.2(8) . . . no C2 H1 H11 128.4(22) . . . no C2 H1 H6 115.1(26) . . . no C2 H1 N1 17.0(7) . . . no C2 H1 N2 62.3(13) . . . no C2 H1 H8 145.6(22) . . . no C2 H1 H2 34.2(14) . . . no C2 H1 H3 106.9(20) . . . no C2 H1 H3 33.3(12) . . . no C2 H1 C12 127.2(18) . . . no C2 H1 H7 105.7(20) . . . no C2 H1 H2 86.3(18) . . . no C2 H1 C1 40.1(10) . . . no C2 H1 C2 90.7(15) . . . no H4 H1 O1 67.5(17) . . . no H4 H1 H5 157.2(26) . . . no H4 H1 C6 160.7(23) . . . no H4 H1 C5 17.0(12) . . . no H4 H1 H11 98.1(21) . . . no H4 H1 H6 161.7(30) . . . no H4 H1 N1 67.2(16) . . . no H4 H1 N2 112.4(20) . . . no H4 H1 H8 119.3(21) . . . no H4 H1 H2 22.0(16) . . . no H4 H1 H3 122.8(22) . . . no H4 H1 H3 23.0(15) . . . no H4 H1 C12 104.1(19) . . . no H4 H1 H7 154.1(22) . . . no H4 H1 H2 108.3(20) . . . no H4 H1 C1 90.3(17) . . . no H4 H1 C2 88.5(17) . . . no O1 H1 H5 117.6(22) 1_455 1_455 1_455 no O1 H1 C6 131.7(19) 1_455 1_455 1_455 no O1 H1 C5 84.3(14) 1_455 1_455 1_455 no O1 H1 H11 60.7(14) 1_455 1_455 1_455 no O1 H1 H6 123.8(23) 1_455 1_455 1_455 no O1 H1 N1 134.1(17) 1_455 1_455 1_455 no O1 H1 N2 175.1(18) 1_455 1_455 1_455 no O1 H1 H8 60.4(12) 1_455 1_455 1_455 no O1 H1 H2 87.2(17) 1_455 1_455 1_455 no O1 H1 H3 99.6(16) 1_455 1_455 1_455 no O1 H1 H3 85.0(15) 1_455 1_455 1_455 no O1 H1 C12 69.9(11) 1_455 1_455 1_455 no O1 H1 H7 137.0(19) 1_455 1_455 1_455 no O1 H1 H2 123.3(19) 1_455 1_455 1_455 no O1 H1 C1 156.6(17) 1_455 1_455 1_455 no O1 H1 C2 80.0(12) 1_455 1_455 1_455 no H5 H1 C6 22.5(14) . . . no H5 H1 C5 149.6(22) . . . no H5 H1 H11 69.4(19) . . . no H5 H1 H6 35.5(19) . . . no H5 H1 N1 107.0(20) . . . no H5 H1 N2 64.5(16) . . . no H5 H1 H8 79.0(18) . . . no H5 H1 H2 138.7(23) . . . no H5 H1 H3 79.4(19) . . . no H5 H1 H3 155.8(23) . . . no H5 H1 C12 61.3(16) . . . no H5 H1 H7 22.2(17) . . . no H5 H1 H2 49.5(18) . . . no H5 H1 C1 85.7(18) . . . no H5 H1 C2 114.1(19) . . . no C6 H1 C5 144.0(20) . . . no C6 H1 H11 91.7(16) . . . no C6 H1 H6 17.2(15) . . . no C6 H1 N1 94.0(15) . . . no C6 H1 N2 48.8(8) . . . no C6 H1 H8 78.4(13) . . . no C6 H1 H2 139.5(21) . . . no C6 H1 H3 62.4(13) . . . no C6 H1 H3 141.7(20) . . . no C6 H1 C12 83.8(12) . . . no C6 H1 H7 7.5(9) . . . no C6 H1 H2 61.3(15) . . . no C6 H1 C1 71.0(11) . . . no C6 H1 C2 97.0(13) . . . no C5 H1 H11 109.7(18) . . . no C5 H1 H6 146.9(26) . . . no C5 H1 N1 50.2(8) . . . no C5 H1 N2 95.4(14) . . . no C5 H1 H8 131.4(18) . . . no C5 H1 H2 12.7(12) . . . no C5 H1 H3 119.7(17) . . . no C5 H1 H3 13.0(9) . . . no C5 H1 C12 113.9(15) . . . no C5 H1 H7 138.1(19) . . . no C5 H1 H2 101.5(17) . . . no C5 H1 C1 73.2(11) . . . no C5 H1 C2 89.1(12) . . . no H11 H1 H6 100.1(23) 2_655 2_655 2_655 no H11 H1 N1 133.5(17) 2_655 2_655 2_655 no H11 H1 N2 123.7(17) 2_655 2_655 2_655 no H11 H1 H8 82.6(16) 2_655 2_655 2_655 no H11 H1 H2 100.7(20) 2_655 2_655 2_655 no H11 H1 H3 124.6(19) 2_655 2_655 2_655 no H11 H1 H3 120.6(19) 2_655 2_655 2_655 no H11 H1 C12 9.3(9) 2_655 2_655 2_655 no H11 H1 H7 91.1(16) 2_655 2_655 2_655 no H11 H1 H2 64.4(16) 2_655 2_655 2_655 no H11 H1 C1 133.1(17) 2_655 2_655 2_655 no H11 H1 C2 133.2(17) 2_655 2_655 2_655 no H6 H1 N1 98.5(21) . . . no H6 H1 N2 55.0(17) . . . no H6 H1 H8 65.1(19) . . . no H6 H1 H2 148.5(26) . . . no H6 H1 H3 45.4(19) . . . no H6 H1 H3 138.8(26) . . . no H6 H1 C12 93.8(21) . . . no H6 H1 H7 24.2(17) . . . no H6 H1 H2 78.5(21) . . . no H6 H1 C1 76.1(19) . . . no H6 H1 C2 80.3(19) . . . no N1 H1 N2 45.3(7) . . . no N1 H1 H8 143.7(18) . . . no N1 H1 H2 50.2(14) . . . no N1 H1 H3 98.4(15) . . . no N1 H1 H3 49.4(11) . . . no N1 H1 C12 129.1(14) . . . no N1 H1 H7 88.9(15) . . . no N1 H1 H2 78.4(15) . . . no N1 H1 C1 23.0(4) . . . no N1 H1 C2 91.7(12) . . . no N2 H1 H8 116.9(16) . . . no N2 H1 H2 93.7(17) . . . no N2 H1 H3 76.3(13) . . . no N2 H1 H3 93.7(15) . . . no N2 H1 C12 114.4(13) . . . no N2 H1 H7 44.1(11) . . . no N2 H1 H2 61.6(14) . . . no N2 H1 C1 22.3(4) . . . no N2 H1 C2 95.1(12) . . . no H8 H1 H2 141.2(20) 2_665 2_665 2_665 no H8 H1 H3 46.5(12) 2_665 2_665 2_665 no H8 H1 H3 122.6(17) 2_665 2_665 2_665 no H8 H1 C12 85.9(14) 2_665 2_665 2_665 no H8 H1 H7 85.8(15) 2_665 2_665 2_665 no H8 H1 H2 125.1(19) 2_665 2_665 2_665 no H8 H1 C1 132.0(16) 2_665 2_665 2_665 no H8 H1 C2 54.9(10) 2_665 2_665 2_665 no H2 H1 H3 131.5(21) . . . no H2 H1 H3 25.5(14) . . . no H2 H1 C12 103.6(17) . . . no H2 H1 H7 132.4(21) . . . no H2 H1 H2 89.6(19) . . . no H2 H1 C1 72.4(15) . . . no H2 H1 C2 101.8(17) . . . no H3 H1 H3 106.8(16) 2_665 2_665 2_665 no H3 H1 C12 124.0(16) 2_665 2_665 2_665 no H3 H1 H7 68.7(15) 2_665 2_665 2_665 no H3 H1 H2 123.1(19) 2_665 2_665 2_665 no H3 H1 C1 86.2(13) 2_665 2_665 2_665 no H3 H1 C2 35.0(10) 2_665 2_665 2_665 no H3 H1 C12 125.7(16) . . . no H3 H1 H7 137.9(20) . . . no H3 H1 H2 112.0(18) . . . no H3 H1 C1 71.7(13) . . . no H3 H1 C2 76.4(12) . . . no C12 H1 H7 82.7(13) 2_655 2_655 2_655 no C12 H1 H2 56.0(13) 2_655 2_655 2_655 no C12 H1 C1 125.1(13) 2_655 2_655 2_655 no C12 H1 C2 139.2(15) 2_655 2_655 2_655 no H7 H1 H2 54.6(15) . . . no H7 H1 C1 66.2(12) . . . no H7 H1 C2 102.7(14) . . . no H2 H1 C1 69.2(14) 2_655 2_655 2_655 no H2 H1 C2 154.9(19) 2_655 2_655 2_655 no C1 H1 C2 92.8(11) . . . no C5 H2 H4 32.0(32) . . . no C5 H2 H3 42.1(35) . . . no C5 H2 C2 41.4(30) . . . no C5 H2 H5 169.9(56) . . . no C5 H2 N1 63.7(38) . . . no C5 H2 C7 83.8(44) . . . no C5 H2 C4 138.3(51) . . . no C5 H2 C3 40.7(33) . . . no C5 H2 C6 166.0(53) . . . no C5 H2 H7 162.2(53) . . . no C5 H2 C12 107.8(47) . . . no C5 H2 C3 123.1(48) . . . no C5 H2 C8 77.0(42) . . . no C5 H2 H1 38.1(33) . . . no C5 H2 N2 124.5(48) . . . no C5 H2 H11 111.3(48) . . . no C5 H2 H8 64.6(40) . . . no C5 H2 H1 125.7(48) . . . no H4 H2 H3 62.1(41) . . . no H4 H2 C2 63.9(36) . . . no H4 H2 H5 155.0(49) . . . no H4 H2 N1 91.6(41) . . . no H4 H2 C7 115.5(46) . . . no H4 H2 C4 116.2(41) . . . no H4 H2 C3 52.7(32) . . . no H4 H2 C6 138.1(44) . . . no H4 H2 H7 130.5(44) . . . no H4 H2 C12 138.3(46) . . . no H4 H2 C3 114.2(39) . . . no H4 H2 C8 107.8(42) . . . no H4 H2 H1 40.8(31) . . . no H4 H2 N2 96.5(37) . . . no H4 H2 H11 137.8(46) . . . no H4 H2 H8 95.1(41) . . . no H4 H2 H1 124.3(41) . . . no H3 H2 C2 70.0(35) . . . no H3 H2 H5 139.1(45) . . . no H3 H2 N1 73.8(34) . . . no H3 H2 C7 72.6(33) . . . no H3 H2 C4 176.1(44) . . . no H3 H2 C3 78.7(35) . . . no H3 H2 C6 151.6(42) . . . no H3 H2 H7 138.8(42) . . . no H3 H2 C12 95.1(36) . . . no H3 H2 C3 158.8(44) . . . no H3 H2 C8 52.4(29) . . . no H3 H2 H1 79.7(36) . . . no H3 H2 N2 153.7(41) . . . no H3 H2 H11 106.8(38) . . . no H3 H2 H8 40.8(28) . . . no H3 H2 H1 150.8(43) . . . no C2 H2 H5 128.8(31) . . . no C2 H2 N1 29.1(10) . . . no C2 H2 C7 58.7(17) . . . no C2 H2 C4 112.8(26) . . . no C2 H2 C3 18.3(8) . . . no C2 H2 C6 132.6(27) . . . no C2 H2 H7 149.8(31) . . . no C2 H2 C12 75.9(20) . . . no C2 H2 C3 89.5(21) . . . no C2 H2 C8 68.2(19) . . . no C2 H2 H1 31.5(14) . . . no C2 H2 N2 116.0(26) . . . no C2 H2 H11 74.0(20) . . . no C2 H2 H8 61.8(19) . . . no C2 H2 H1 87.2(22) . . . no H5 H2 N1 106.3(25) 2_655 2_655 2_655 no H5 H2 C7 87.6(24) 2_655 2_655 2_655 no H5 H2 C4 41.6(16) 2_655 2_655 2_655 no H5 H2 C3 131.6(26) 2_655 2_655 2_655 no H5 H2 C6 17.0(13) 2_655 2_655 2_655 no H5 H2 H7 27.3(17) 2_655 2_655 2_655 no H5 H2 C12 63.2(19) 2_655 2_655 2_655 no H5 H2 C3 52.0(16) 2_655 2_655 2_655 no H5 H2 C8 97.1(24) 2_655 2_655 2_655 no H5 H2 H1 137.1(27) 2_655 2_655 2_655 no H5 H2 N2 59.1(18) 2_655 2_655 2_655 no H5 H2 H11 58.8(19) 2_655 2_655 2_655 no H5 H2 H8 109.9(25) 2_655 2_655 2_655 no H5 H2 H1 47.0(17) 2_655 2_655 2_655 no N1 H2 C7 30.5(8) . . . no N1 H2 C4 110.0(21) . . . no N1 H2 C3 46.0(11) . . . no N1 H2 C6 116.9(21) . . . no N1 H2 H7 133.1(25) . . . no N1 H2 C12 47.1(10) . . . no N1 H2 C3 85.7(17) . . . no N1 H2 C8 46.4(11) . . . no N1 H2 H1 60.0(16) . . . no N1 H2 N2 124.8(22) . . . no N1 H2 H11 47.7(12) . . . no N1 H2 H8 45.8(12) . . . no N1 H2 H1 77.4(17) . . . no C7 H2 C4 111.2(21) . . . no C7 H2 C3 76.2(17) . . . no C7 H2 C6 103.0(20) . . . no C7 H2 H7 113.9(23) . . . no C7 H2 C12 24.8(6) . . . no C7 H2 C3 92.7(18) . . . no C7 H2 C8 24.1(6) . . . no C7 H2 H1 90.1(21) . . . no C7 H2 N2 133.3(23) . . . no C7 H2 H11 34.3(10) . . . no C7 H2 H8 32.3(10) . . . no C7 H2 H1 80.1(17) . . . no C4 H2 C3 103.2(19) 2_655 2_655 2_655 no C4 H2 C6 27.8(6) 2_655 2_655 2_655 no C4 H2 H7 39.1(13) 2_655 2_655 2_655 no C4 H2 C12 88.4(17) 2_655 2_655 2_655 no C4 H2 C3 24.6(6) 2_655 2_655 2_655 no C4 H2 C8 130.8(22) 2_655 2_655 2_655 no C4 H2 H1 101.2(20) 2_655 2_655 2_655 no C4 H2 N2 22.8(5) 2_655 2_655 2_655 no C4 H2 H11 76.9(16) 2_655 2_655 2_655 no C4 H2 H8 142.7(22) 2_655 2_655 2_655 no C4 H2 H1 33.1(11) 2_655 2_655 2_655 no C3 H2 C6 128.4(21) . . . no C3 H2 H7 142.2(24) . . . no C3 H2 C12 90.7(17) . . . no C3 H2 C3 83.2(16) . . . no C3 H2 C8 86.3(18) . . . no C3 H2 H1 14.2(9) . . . no C3 H2 N2 101.0(18) . . . no C3 H2 H11 85.9(18) . . . no C3 H2 H8 79.1(18) . . . no C3 H2 H1 85.1(17) . . . no C6 H2 H7 17.5(10) 2_655 2_655 2_655 no C6 H2 C12 78.2(15) 2_655 2_655 2_655 no C6 H2 C3 45.3(9) 2_655 2_655 2_655 no C6 H2 C8 114.1(20) 2_655 2_655 2_655 no C6 H2 H1 128.7(23) 2_655 2_655 2_655 no C6 H2 N2 42.4(9) 2_655 2_655 2_655 no C6 H2 H11 71.5(15) 2_655 2_655 2_655 no C6 H2 H8 126.9(21) 2_655 2_655 2_655 no C6 H2 H1 45.5(12) 2_655 2_655 2_655 no H7 H2 C12 90.1(19) 2_655 2_655 2_655 no H7 H2 C3 60.8(16) 2_655 2_655 2_655 no H7 H2 C8 118.3(22) 2_655 2_655 2_655 no H7 H2 H1 138.0(25) 2_655 2_655 2_655 no H7 H2 N2 44.5(13) 2_655 2_655 2_655 no H7 H2 H11 86.0(20) 2_655 2_655 2_655 no H7 H2 H8 129.7(23) 2_655 2_655 2_655 no H7 H2 H1 62.7(17) 2_655 2_655 2_655 no C12 H2 C3 74.3(14) . . . no C12 H2 C8 42.8(9) . . . no C12 H2 H1 104.8(21) . . . no C12 H2 N2 111.2(19) . . . no C12 H2 H11 13.9(7) . . . no C12 H2 H8 54.3(12) . . . no C12 H2 H1 60.8(13) . . . no C3 H2 C8 115.9(19) 2_655 2_655 2_655 no C3 H2 H1 85.4(17) 2_655 2_655 2_655 no C3 H2 N2 41.5(8) 2_655 2_655 2_655 no C3 H2 H11 60.8(13) 2_655 2_655 2_655 no C3 H2 H8 124.7(20) 2_655 2_655 2_655 no C3 H2 H1 13.5(8) 2_655 2_655 2_655 no C8 H2 H1 98.0(21) . . . no C8 H2 N2 153.6(22) . . . no C8 H2 H11 55.5(13) . . . no C8 H2 H8 12.9(7) . . . no C8 H2 H1 102.8(18) . . . no H1 H2 N2 93.8(19) . . . no H1 H2 H11 99.1(21) . . . no H1 H2 H8 89.1(20) . . . no H1 H2 H1 90.4(19) . . . no N2 H2 H11 99.4(19) 2_655 2_655 2_655 no N2 H2 H8 165.4(22) 2_655 2_655 2_655 no N2 H2 H1 53.3(13) 2_655 2_655 2_655 no H11 H2 H8 66.1(15) . . . no H11 H2 H1 47.4(13) . . . no H8 H2 H1 112.4(20) . . . no C5 H3 H2 39.1(32) . . . no C5 H3 H4 29.0(24) . . . no C5 H3 C2 41.3(21) . . . no C5 H3 H6 146.8(41) . . . no C5 H3 H8 121.4(36) . . . no C5 H3 C8 114.8(34) . . . no C5 H3 N1 64.5(26) . . . no C5 H3 C7 85.6(29) . . . no C5 H3 C6 141.2(34) . . . no C5 H3 C3 39.1(22) . . . no C5 H3 C4 115.0(32) . . . no C5 H3 H1 109.3(33) . . . no C5 H3 H1 36.2(23) . . . no C5 H3 C3 104.3(31) . . . no C5 H3 C9 124.4(32) . . . no H2 H3 H4 56.2(36) . . . no H2 H3 C2 67.9(34) . . . no H2 H3 H6 157.2(46) . . . no H2 H3 H8 116.8(38) . . . no H2 H3 C8 101.5(35) . . . no H2 H3 N1 74.5(34) . . . no H2 H3 C7 76.1(33) . . . no H2 H3 C6 162.6(39) . . . no H2 H3 C3 74.2(34) . . . no H2 H3 C4 150.1(38) . . . no H2 H3 H1 145.8(40) . . . no H2 H3 H1 74.8(35) . . . no H2 H3 C3 143.3(39) . . . no H2 H3 C9 99.3(34) . . . no H4 H3 C2 62.1(28) . . . no H4 H3 H6 119.8(37) . . . no H4 H3 H8 145.0(37) . . . no H4 H3 C8 143.1(36) . . . no H4 H3 N1 90.1(31) . . . no H4 H3 C7 114.4(34) . . . no H4 H3 C6 116.3(30) . . . no H4 H3 C3 51.3(26) . . . no H4 H3 C4 94.0(27) . . . no H4 H3 H1 103.4(29) . . . no H4 H3 H1 39.9(25) . . . no H4 H3 C3 92.8(27) . . . no H4 H3 C9 152.8(33) . . . no C2 H3 H6 132.8(29) . . . no C2 H3 H8 83.2(18) . . . no C2 H3 C8 82.9(16) . . . no C2 H3 N1 29.5(7) . . . no C2 H3 C7 59.4(12) . . . no C2 H3 C6 124.8(20) . . . no C2 H3 C3 17.0(6) . . . no C2 H3 C4 102.0(17) . . . no C2 H3 H1 78.3(16) . . . no C2 H3 H1 30.3(11) . . . no C2 H3 C3 80.6(14) . . . no C2 H3 C9 99.8(16) . . . no H6 H3 H8 79.6(25) 2_665 2_665 2_665 no H6 H3 C8 92.0(24) 2_665 2_665 2_665 no H6 H3 N1 128.0(27) 2_665 2_665 2_665 no H6 H3 C7 120.6(26) 2_665 2_665 2_665 no H6 H3 C6 8.1(18) 2_665 2_665 2_665 no H6 H3 C3 122.7(25) 2_665 2_665 2_665 no H6 H3 C4 34.5(19) 2_665 2_665 2_665 no H6 H3 H1 54.8(22) 2_665 2_665 2_665 no H6 H3 H1 117.7(25) 2_665 2_665 2_665 no H6 H3 C3 52.6(20) 2_665 2_665 2_665 no H6 H3 C9 87.3(23) 2_665 2_665 2_665 no H8 H3 C8 17.0(9) . . . no H8 H3 N1 56.9(13) . . . no H8 H3 C7 41.3(11) . . . no H8 H3 C6 78.6(16) . . . no H8 H3 C3 93.9(17) . . . no H8 H3 C4 88.4(17) . . . no H8 H3 H1 62.2(16) . . . no H8 H3 H1 106.2(20) . . . no H8 H3 C3 76.0(15) . . . no H8 H3 C9 31.2(11) . . . no C8 H3 N1 53.7(9) . . . no C8 H3 C7 29.4(5) . . . no C8 H3 C6 92.5(15) . . . no C8 H3 C3 97.0(15) . . . no C8 H3 C4 105.1(16) . . . no C8 H3 H1 78.8(15) . . . no C8 H3 H1 110.6(18) . . . no C8 H3 C3 92.7(14) . . . no C8 H3 C9 19.3(4) . . . no N1 H3 C7 30.8(6) . . . no N1 H3 C6 122.6(17) . . . no N1 H3 C3 45.3(8) . . . no N1 H3 C4 111.1(16) . . . no N1 H3 H1 78.8(14) . . . no N1 H3 H1 59.2(13) . . . no N1 H3 C3 87.6(13) . . . no N1 H3 C9 70.3(10) . . . no C7 H3 C6 119.9(17) . . . no C7 H3 C3 75.9(12) . . . no C7 H3 C4 124.3(17) . . . no C7 H3 H1 91.6(16) . . . no C7 H3 H1 89.6(16) . . . no C7 H3 C3 104.3(15) . . . no C7 H3 C9 41.4(7) . . . no C6 H3 C3 114.7(15) 2_665 2_665 2_665 no C6 H3 C4 27.0(4) 2_665 2_665 2_665 no C6 H3 H1 47.2(11) 2_665 2_665 2_665 no C6 H3 H1 110.1(15) 2_665 2_665 2_665 no C6 H3 C3 44.5(7) 2_665 2_665 2_665 no C6 H3 C9 90.4(13) 2_665 2_665 2_665 no C3 H3 C4 89.1(12) . . . no C3 H3 H1 71.8(13) . . . no C3 H3 H1 13.9(8) . . . no C3 H3 C3 70.5(10) . . . no C3 H3 C9 115.1(14) . . . no C4 H3 H1 33.6(10) 2_665 2_665 2_665 no C4 H3 H1 83.2(13) 2_665 2_665 2_665 no C4 H3 C3 23.6(4) 2_665 2_665 2_665 no C4 H3 C9 110.3(15) 2_665 2_665 2_665 no H1 H3 H1 73.2(16) 2_665 2_665 2_665 no H1 H3 C3 13.9(8) 2_665 2_665 2_665 no H1 H3 C9 91.4(14) 2_665 2_665 2_665 no H1 H3 C3 68.4(12) . . . no H1 H3 C9 129.0(17) . . . no C3 H3 C9 104.6(13) 2_665 2_665 2_665 no C5 H4 H2 39.9(40) . . . no C5 H4 H3 38.7(33) . . . no C5 H4 C2 46.2(30) . . . no C5 H4 H1 96.4(42) . . . no C5 H4 C3 77.6(37) . . . no C5 H4 O1 151.8(46) . . . no C5 H4 N1 30.3(29) . . . no C5 H4 C12 145.3(43) . . . no C5 H4 C11 122.2(41) . . . no C5 H4 H11 145.0(44) . . . no C5 H4 H6 75.6(38) . . . no C5 H4 C7 158.4(44) . . . no H2 H4 H3 61.7(41) . . . no H2 H4 C2 74.8(39) . . . no H2 H4 H1 117.3(42) . . . no H2 H4 C3 101.3(40) . . . no H2 H4 O1 155.4(41) . . . no H2 H4 N1 61.5(36) . . . no H2 H4 C12 107.6(38) . . . no H2 H4 C11 88.4(36) . . . no H2 H4 H11 105.0(38) . . . no H2 H4 H6 96.3(38) . . . no H2 H4 C7 128.5(39) . . . no H3 H4 C2 74.4(32) . . . no H3 H4 H1 117.1(36) . . . no H3 H4 C3 101.6(33) . . . no H3 H4 O1 142.9(33) . . . no H3 H4 N1 61.2(28) . . . no H3 H4 C12 126.2(32) . . . no H3 H4 C11 104.3(30) . . . no H3 H4 H11 137.7(33) . . . no H3 H4 H6 37.9(26) . . . no H3 H4 C7 123.3(31) . . . no C2 H4 H1 50.2(16) . . . no C2 H4 C3 31.4(8) . . . no C2 H4 O1 106.2(20) . . . no C2 H4 N1 15.9(7) . . . no C2 H4 C12 158.4(23) . . . no C2 H4 C11 161.7(23) . . . no C2 H4 H11 144.7(23) . . . no C2 H4 H6 97.6(23) . . . no C2 H4 C7 154.4(22) . . . no H1 H4 C3 18.8(12) . . . no H1 H4 O1 56.4(15) . . . no H1 H4 N1 66.1(16) . . . no H1 H4 C12 114.0(21) . . . no H1 H4 C11 137.8(23) . . . no H1 H4 H11 104.7(21) . . . no H1 H4 H6 116.2(24) . . . no H1 H4 C7 104.6(19) . . . no C3 H4 O1 75.1(13) . . . no C3 H4 N1 47.3(9) . . . no C3 H4 C12 131.5(19) . . . no C3 H4 C11 154.0(20) . . . no C3 H4 H11 120.7(19) . . . no C3 H4 H6 111.2(22) . . . no C3 H4 C7 123.4(18) . . . no O1 H4 N1 122.0(17) 1_455 1_455 1_455 no O1 H4 C12 62.4(11) 1_455 1_455 1_455 no O1 H4 C11 86.0(14) 1_455 1_455 1_455 no O1 H4 H11 59.4(12) 1_455 1_455 1_455 no O1 H4 H6 107.8(19) 1_455 1_455 1_455 no O1 H4 C7 48.3(9) 1_455 1_455 1_455 no N1 H4 C12 163.8(17) . . . no N1 H4 C11 149.9(17) . . . no N1 H4 H11 151.5(18) . . . no N1 H4 H6 90.2(19) . . . no N1 H4 C7 169.8(17) . . . no C12 H4 C11 24.2(4) 1_455 1_455 1_455 no C12 H4 H11 13.9(7) 1_455 1_455 1_455 no C12 H4 H6 103.4(19) 1_455 1_455 1_455 no C12 H4 C7 22.9(4) 1_455 1_455 1_455 no C11 H4 H11 33.4(8) 1_455 1_455 1_455 no C11 H4 H6 91.3(18) 1_455 1_455 1_455 no C11 H4 C7 40.3(6) 1_455 1_455 1_455 no H11 H4 H6 117.3(20) 1_455 1_455 1_455 no H11 H4 C7 32.1(8) 1_455 1_455 1_455 no H6 H4 C7 90.5(17) 2_665 2_665 2_665 no C6 H5 H7 41.0(31) . . . no C6 H5 H6 23.5(30) . . . no C6 H5 C4 45.0(24) . . . no C6 H5 H1 80.3(34) . . . no C6 H5 C3 69.3(30) . . . no C6 H5 H2 112.5(41) . . . no C6 H5 H11 138.1(41) . . . no C6 H5 N2 41.5(25) . . . no C6 H5 C12 153.0(41) . . . no C6 H5 BR1 113.8(37) . . . no C6 H5 C11 160.8(40) . . . no C6 H5 H10 144.6 . . . no H7 H5 H6 56.7(40) . . . no H7 H5 C4 70.7(33) . . . no H7 H5 H1 116.6(41) . . . no H7 H5 C3 100.8(37) . . . no H7 H5 H2 96.8(36) . . . no H7 H5 H11 168.2(38) . . . no H7 H5 N2 54.5(29) . . . no H7 H5 C12 161.4(39) . . . no H7 H5 BR1 73.4(31) . . . no H7 H5 C11 151.5(39) . . . no H7 H5 H10 147.8 . . . no H6 H5 C4 59.9(33) . . . no H6 H5 H1 79.0(35) . . . no H6 H5 C3 74.6(34) . . . no H6 H5 H2 134.8(43) . . . no H6 H5 H11 127.8(39) . . . no H6 H5 N2 62.6(32) . . . no H6 H5 C12 141.5(39) . . . no H6 H5 BR1 120.3(38) . . . no H6 H5 C11 137.7(38) . . . no H6 H5 H10 121.1 . . . no C4 H5 H1 47.2(16) . . . no C4 H5 C3 30.2(8) . . . no C4 H5 H2 77.7(22) . . . no C4 H5 H11 101.5(21) . . . no C4 H5 N2 19.4(7) . . . no C4 H5 C12 112.9(21) . . . no C4 H5 BR1 132.5(23) . . . no C4 H5 C11 136.2(23) . . . no C4 H5 H10 139.4 . . . no H1 H5 C3 17.9(11) . . . no H1 H5 H2 83.5(23) . . . no H1 H5 H11 58.4(17) . . . no H1 H5 N2 66.0(17) . . . no H1 H5 C12 72.7(17) . . . no H1 H5 BR1 159.0(24) . . . no H1 H5 C11 91.8(19) . . . no H1 H5 H10 92.2 . . . no C3 H5 H2 76.0(20) . . . no C3 H5 H11 72.3(15) . . . no C3 H5 N2 48.3(10) . . . no C3 H5 C12 85.2(15) . . . no C3 H5 BR1 151.2(20) . . . no C3 H5 C11 106.9(18) . . . no C3 H5 H10 109.4 . . . no H2 H5 H11 72.5(21) 2_655 2_655 2_655 no H2 H5 N2 72.2(20) 2_655 2_655 2_655 no H2 H5 C12 67.3(19) 2_655 2_655 2_655 no H2 H5 BR1 76.7(19) 2_655 2_655 2_655 no H2 H5 C11 83.7(21) 2_655 2_655 2_655 no H2 H5 H10 100.8 2_655 2_655 2_655 no H11 H5 N2 116.0(18) 2_655 2_655 2_655 no H11 H5 C12 15.1(8) 2_655 2_655 2_655 no H11 H5 BR1 107.9(20) 2_655 2_655 2_655 no H11 H5 C11 34.7(10) 2_655 2_655 2_655 no H11 H5 H10 42.5 2_655 2_655 2_655 no N2 H5 C12 124.3(17) . . . no N2 H5 BR1 113.5(17) . . . no N2 H5 C11 148.4(19) . . . no N2 H5 H10 157.4 . . . no C12 H5 BR1 92.8(16) 2_655 2_655 2_655 no C12 H5 C11 24.3(5) 2_655 2_655 2_655 no C12 H5 H10 37.4 2_655 2_655 2_655 no BR1 H5 C11 79.1(14) 1_444 1_444 1_444 no BR1 H5 H10 84.6 1_444 1_444 1_444 no C11 H5 H10 17.2 2_655 2_655 2_655 no C6 H6 H7 37.5(41) . . . no C6 H6 H5 29.4(39) . . . no C6 H6 C4 51.6(42) . . . no C6 H6 H3 147.3(71) . . . no C6 H6 N2 58.1(46) . . . no C6 H6 C3 64.5(50) . . . no C6 H6 H1 69.4(53) . . . no C6 H6 H9 123.3(64) . . . no C6 H6 H8 117.3(64) . . . no C6 H6 C5 140.7(64) . . . no C6 H6 H4 134.3(62) . . . no C6 H6 C10 119.8(60) . . . no H7 H6 H5 56.1(39) . . . no H7 H6 C4 75.8(38) . . . no H7 H6 H3 160.7(52) . . . no H7 H6 N2 65.5(32) . . . no H7 H6 C3 97.6(41) . . . no H7 H6 H1 106.1(44) . . . no H7 H6 H9 89.1(40) . . . no H7 H6 H8 146.9(48) . . . no H7 H6 C5 152.7(46) . . . no H7 H6 H4 139.4(45) . . . no H7 H6 C10 88.4(37) . . . no H5 H6 C4 70.5(36) . . . no H5 H6 H3 139.7(48) . . . no H5 H6 N2 85.0(36) . . . no H5 H6 C3 70.1(33) . . . no H5 H6 H1 65.5(34) . . . no H5 H6 H9 117.8(41) . . . no H5 H6 H8 92.4(38) . . . no H5 H6 C5 140.5(44) . . . no H5 H6 H4 144.3(44) . . . no H5 H6 C10 110.7(37) . . . no C4 H6 H3 98.2(33) . . . no C4 H6 N2 25.8(11) . . . no C4 H6 C3 27.0(12) . . . no C4 H6 H1 43.3(19) . . . no C4 H6 H9 154.5(40) . . . no C4 H6 H8 104.9(31) . . . no C4 H6 C5 90.0(27) . . . no C4 H6 H4 82.7(26) . . . no C4 H6 C10 160.1(35) . . . no H3 H6 N2 101.2(28) 2_665 2_665 2_665 no H3 H6 C3 82.8(25) 2_665 2_665 2_665 no H3 H6 H1 79.8(26) 2_665 2_665 2_665 no H3 H6 H9 89.3(28) 2_665 2_665 2_665 no H3 H6 H8 52.1(19) 2_665 2_665 2_665 no H3 H6 C5 9.6(13) 2_665 2_665 2_665 no H3 H6 H4 22.3(16) 2_665 2_665 2_665 no H3 H6 C10 92.8(25) 2_665 2_665 2_665 no N2 H6 C3 51.4(13) . . . no N2 H6 H1 68.4(20) . . . no N2 H6 H9 128.8(31) . . . no N2 H6 H8 127.0(27) . . . no N2 H6 C5 91.6(21) . . . no N2 H6 H4 80.2(20) . . . no N2 H6 C10 135.3(27) . . . no C3 H6 H1 17.1(11) . . . no C3 H6 H9 171.8(33) . . . no C3 H6 H8 77.9(20) . . . no C3 H6 C5 77.2(18) . . . no C3 H6 H4 75.3(19) . . . no C3 H6 C10 172.9(27) . . . no H1 H6 H9 161.6(33) . . . no H1 H6 H8 62.6(19) . . . no H1 H6 C5 76.7(20) . . . no H1 H6 H4 78.8(22) . . . no H1 H6 C10 156.2(28) . . . no H9 H6 H8 98.9(25) 1_454 1_454 1_454 no H9 H6 C5 94.7(24) 1_454 1_454 1_454 no H9 H6 H4 96.5(25) 1_454 1_454 1_454 no H9 H6 C10 8.6(10) 1_454 1_454 1_454 no H8 H6 C5 59.0(15) 2_665 2_665 2_665 no H8 H6 H4 71.8(19) 2_665 2_665 2_665 no H8 H6 C10 94.9(20) 2_665 2_665 2_665 no C5 H6 H4 13.2(9) 2_665 2_665 2_665 no C5 H6 C10 99.2(20) 2_665 2_665 2_665 no H4 H6 C10 102.6(22) 2_665 2_665 2_665 no C6 H7 H5 42.8(30) . . . no C6 H7 H6 30.8(35) . . . no C6 H7 C4 41.7(22) . . . no C6 H7 N2 72.2(29) . . . no C6 H7 H10 138.4 . . . no C6 H7 BR1 121.5(37) . . . no C6 H7 H9 91.4(32) . . . no C6 H7 H2 81.0(32) . . . no C6 H7 BR1 131.3(38) . . . no C6 H7 C3 30.8(23) . . . no C6 H7 H10 118.3 . . . no C6 H7 H1 20.5(23) . . . no H5 H7 H6 67.2(44) . . . no H5 H7 C4 67.2(31) . . . no H5 H7 N2 96.8(34) . . . no H5 H7 H10 128.6 . . . no H5 H7 BR1 79.4(33) . . . no H5 H7 H9 106.8(33) . . . no H5 H7 H2 56.0(30) . . . no H5 H7 BR1 171.0(37) . . . no H5 H7 C3 53.0(29) . . . no H5 H7 H10 104.3 . . . no H5 H7 H1 41.2(29) . . . no H6 H7 C4 60.3(35) . . . no H6 H7 N2 81.7(36) . . . no H6 H7 H10 147.6 . . . no H6 H7 BR1 132.6(40) . . . no H6 H7 H9 62.6(35) . . . no H6 H7 H2 111.8(43) . . . no H6 H7 BR1 104.9(39) . . . no H6 H7 C3 55.7(35) . . . no H6 H7 H10 98.0 . . . no H6 H7 H1 49.7(36) . . . no C4 H7 N2 31.8(7) . . . no C4 H7 H10 97.2 . . . no C4 H7 BR1 134.4(22) . . . no C4 H7 H9 119.5(23) . . . no C4 H7 H2 65.0(17) . . . no C4 H7 BR1 113.3(20) . . . no C4 H7 C3 14.4(6) . . . no C4 H7 H10 158.2 . . . no C4 H7 H1 27.6(11) . . . no N2 H7 H10 69.2 . . . no N2 H7 BR1 136.7(19) . . . no N2 H7 H9 123.0(21) . . . no N2 H7 H2 71.6(17) . . . no N2 H7 BR1 86.0(14) . . . no N2 H7 C3 45.9(9) . . . no N2 H7 H10 157.0 . . . no N2 H7 H1 59.3(13) . . . no H10 H7 BR1 79.8 2_755 2_755 2_755 no H10 H7 H9 122.5 2_755 2_755 2_755 no H10 H7 H2 72.9 2_755 2_755 2_755 no H10 H7 BR1 60.4 2_755 2_755 2_755 no H10 H7 C3 107.7 2_755 2_755 2_755 no H10 H7 H10 103.3 2_755 2_755 2_755 no H10 H7 H1 119.4 2_755 2_755 2_755 no BR1 H7 H9 98.8(17) 1_444 1_444 1_444 no BR1 H7 H2 70.8(16) 1_444 1_444 1_444 no BR1 H7 BR1 104.5(16) 1_444 1_444 1_444 no BR1 H7 C3 125.1(16) 1_444 1_444 1_444 no BR1 H7 H10 58.0 1_444 1_444 1_444 no BR1 H7 H1 118.1(17) 1_444 1_444 1_444 no H9 H7 H2 160.6(22) 1_454 1_454 1_454 no H9 H7 BR1 64.7(13) 1_454 1_454 1_454 no H9 H7 C3 118.2(18) 1_454 1_454 1_454 no H9 H7 H10 41.7 1_454 1_454 1_454 no H9 H7 H1 111.6(19) 1_454 1_454 1_454 no H2 H7 BR1 132.9(20) 2_655 2_655 2_655 no H2 H7 C3 60.9(15) 2_655 2_655 2_655 no H2 H7 H10 128.3 2_655 2_655 2_655 no H2 H7 H1 62.7(16) 2_655 2_655 2_655 no BR1 H7 C3 126.9(16) 2_765 2_765 2_765 no BR1 H7 H10 71.8 2_765 2_765 2_765 no BR1 H7 H1 137.0(18) 2_765 2_765 2_765 no C3 H7 H10 148.9 . . . no C3 H7 H1 13.5(8) . . . no H10 H7 H1 136.2 1_454 1_454 1_454 no C8 H8 C7 40.4(21) . . . no C8 H8 C9 36.7(21) . . . no C8 H8 N1 75.1(28) . . . no C8 H8 H3 90.2(33) . . . no C8 H8 O1 135.3(34) . . . no C8 H8 BR1 76.7(28) . . . no C8 H8 N2 108.2(32) . . . no C8 H8 C12 24.8(22) . . . no C8 H8 C10 20.7(22) . . . no C8 H8 C2 88.7(30) . . . no C8 H8 H1 158.2(37) . . . no C8 H8 C1 119.2(33) . . . no C8 H8 H6 122.9(36) . . . no C8 H8 C5 85.3(30) . . . no C8 H8 C1 81.3(28) . . . no C8 H8 H2 70.4(31) . . . no C8 H8 C11 2.6(22) . . . no C7 H8 C9 77.2(15) . . . no C7 H8 N1 34.7(7) . . . no C7 H8 H3 74.3(17) . . . no C7 H8 O1 106.4(15) . . . no C7 H8 BR1 117.1(17) . . . no C7 H8 N2 110.5(16) . . . no C7 H8 C12 15.7(6) . . . no C7 H8 C10 61.1(11) . . . no C7 H8 C2 52.2(9) . . . no C7 H8 H1 120.3(19) . . . no C7 H8 C1 103.4(15) . . . no C7 H8 H6 122.4(22) . . . no C7 H8 C5 61.6(11) . . . no C7 H8 C1 44.0(8) . . . no C7 H8 H2 52.5(15) . . . no C7 H8 C11 38.5(8) . . . no C9 H8 N1 111.9(18) . . . no C9 H8 H3 104.9(20) . . . no C9 H8 O1 143.7(19) . . . no C9 H8 BR1 40.0(7) . . . no C9 H8 N2 98.2(15) . . . no C9 H8 C12 61.6(11) . . . no C9 H8 C10 16.1(6) . . . no C9 H8 C2 122.1(17) . . . no C9 H8 H1 158.5(19) . . . no C9 H8 C1 121.1(16) . . . no C9 H8 H6 109.0(20) . . . no C9 H8 C5 108.5(16) . . . no C9 H8 C1 115.7(16) . . . no C9 H8 H2 93.4(19) . . . no C9 H8 C11 38.8(8) . . . no N1 H8 H3 64.8(15) . . . no N1 H8 O1 79.1(10) . . . no N1 H8 BR1 151.6(17) . . . no N1 H8 N2 105.6(13) . . . no N1 H8 C12 50.4(7) . . . no N1 H8 C10 95.8(12) . . . no N1 H8 C2 25.6(4) . . . no N1 H8 H1 86.2(14) . . . no N1 H8 C1 86.3(11) . . . no N1 H8 H6 107.7(18) . . . no N1 H8 C5 49.3(7) . . . no N1 H8 C1 21.3(4) . . . no N1 H8 H2 51.0(13) . . . no N1 H8 C11 73.2(9) . . . no H3 H8 O1 110.8(17) . . . no H3 H8 BR1 112.4(18) . . . no H3 H8 N2 156.9(19) . . . no H3 H8 C12 81.1(15) . . . no H3 H8 C10 100.0(16) . . . no H3 H8 C2 41.9(13) . . . no H3 H8 H1 71.4(17) . . . no H3 H8 C1 132.5(18) . . . no H3 H8 H6 48.3(18) . . . no H3 H8 C5 15.6(12) . . . no H3 H8 C1 84.8(16) . . . no H3 H8 H2 22.3(15) . . . no H3 H8 C11 90.9(16) . . . no O1 H8 BR1 124.7(14) 2_765 2_765 2_765 no O1 H8 N2 46.1(6) 2_765 2_765 2_765 no O1 H8 C12 117.8(12) 2_765 2_765 2_765 no O1 H8 C10 142.3(14) 2_765 2_765 2_765 no O1 H8 C2 83.1(10) 2_765 2_765 2_765 no O1 H8 H1 48.3(11) 2_765 2_765 2_765 no O1 H8 C1 22.6(3) 2_765 2_765 2_765 no O1 H8 H6 99.4(18) 2_765 2_765 2_765 no O1 H8 C5 104.4(12) 2_765 2_765 2_765 no O1 H8 C1 62.9(7) 2_765 2_765 2_765 no O1 H8 H2 117.9(16) 2_765 2_765 2_765 no O1 H8 C11 132.8(13) 2_765 2_765 2_765 no BR1 H8 N2 86.1(10) . . . no BR1 H8 C12 101.5(12) . . . no BR1 H8 C10 56.0(7) . . . no BR1 H8 C2 151.1(15) . . . no BR1 H8 H1 120.6(15) . . . no BR1 H8 C1 110.4(12) . . . no BR1 H8 H6 85.2(16) . . . no BR1 H8 C5 125.1(13) . . . no BR1 H8 C1 151.8(14) . . . no BR1 H8 H2 115.3(17) . . . no BR1 H8 C11 78.7(9) . . . no N2 H8 C12 109.7(12) 2_765 2_765 2_765 no N2 H8 C10 102.0(12) 2_765 2_765 2_765 no N2 H8 C2 122.5(13) 2_765 2_765 2_765 no N2 H8 H1 87.5(14) 2_765 2_765 2_765 no N2 H8 C1 25.2(3) 2_765 2_765 2_765 no N2 H8 H6 124.2(20) 2_765 2_765 2_765 no N2 H8 C5 148.5(14) 2_765 2_765 2_765 no N2 H8 C1 84.3(9) 2_765 2_765 2_765 no N2 H8 H2 156.6(17) 2_765 2_765 2_765 no N2 H8 C11 106.9(11) 2_765 2_765 2_765 no C12 H8 C10 45.5(6) . . . no C12 H8 C2 66.5(8) . . . no C12 H8 H1 135.8(16) . . . no C12 H8 C1 109.6(11) . . . no C12 H8 H6 126.1(19) . . . no C12 H8 C5 71.0(9) . . . no C12 H8 C1 57.6(7) . . . no C12 H8 H2 58.8(13) . . . no C12 H8 C11 22.8(3) . . . no C10 H8 C2 108.2(12) . . . no C10 H8 H1 169.4(16) . . . no C10 H8 C1 120.8(12) . . . no C10 H8 H6 117.4(18) . . . no C10 H8 C5 99.6(11) . . . no C10 H8 C1 100.3(11) . . . no C10 H8 H2 84.1(15) . . . no C10 H8 C11 22.7(3) . . . no C2 H8 H1 69.8(12) . . . no C2 H8 C1 98.5(11) . . . no C2 H8 H6 82.1(16) . . . no C2 H8 C5 27.2(4) . . . no C2 H8 C1 43.3(5) . . . no C2 H8 H2 35.7(12) . . . no C2 H8 C11 87.5(10) . . . no H1 H8 C1 69.7(12) 2_665 2_665 2_665 no H1 H8 H6 52.2(18) 2_665 2_665 2_665 no H1 H8 C5 73.8(12) 2_665 2_665 2_665 no H1 H8 C1 85.4(12) 2_665 2_665 2_665 no H1 H8 H2 89.2(17) 2_665 2_665 2_665 no H1 H8 C11 157.3(16) 2_665 2_665 2_665 no C1 H8 H6 117.9(19) 2_765 2_765 2_765 no C1 H8 C5 123.5(12) 2_765 2_765 2_765 no C1 H8 C1 66.0(7) 2_765 2_765 2_765 no C1 H8 H2 134.2(16) 2_765 2_765 2_765 no C1 H8 C11 117.1(11) 2_765 2_765 2_765 no H6 H8 C5 62.4(15) 2_665 2_665 2_665 no H6 H8 C1 122.0(18) 2_665 2_665 2_665 no H6 H8 H2 69.9(18) 2_665 2_665 2_665 no H6 H8 C11 124.9(19) 2_665 2_665 2_665 no C5 H8 C1 69.5(8) . . . no C5 H8 H2 15.5(11) . . . no C5 H8 C11 85.3(9) . . . no C1 H8 H2 72.3(13) . . . no C1 H8 C11 78.8(8) . . . no H2 H8 C11 70.6(14) . . . no C10 H9 C9 38.8(22) . . . no C10 H9 C11 36.2(23) . . . no C10 H9 H10 61.6 . . . no C10 H9 H6 142.4(43) . . . no C10 H9 BR1 80.3(31) . . . no C10 H9 H9 121.2(45) . . . no C10 H9 C8 24.2(24) . . . no C10 H9 H7 132.3(39) . . . no C10 H9 C12 20.4(24) . . . no C10 H9 C6 136.8(38) . . . no C10 H9 C10 133.7(37) . . . no C10 H9 BR1 124.8(36) . . . no C9 H9 C11 75.0(18) . . . no C9 H9 H10 100.5 . . . no C9 H9 H6 141.9(27) . . . no C9 H9 BR1 41.5(9) . . . no C9 H9 H9 98.9(25) . . . no C9 H9 C8 14.7(7) . . . no C9 H9 H7 161.4(24) . . . no C9 H9 C12 59.2(13) . . . no C9 H9 C6 149.2(21) . . . no C9 H9 C10 109.2(18) . . . no C9 H9 BR1 138.4(20) . . . no C11 H9 H10 25.6 . . . no C11 H9 H6 119.4(25) . . . no C11 H9 BR1 116.5(20) . . . no C11 H9 H9 129.6(29) . . . no C11 H9 C8 60.3(13) . . . no C11 H9 H7 98.7(20) . . . no C11 H9 C12 15.8(6) . . . no C11 H9 C6 108.9(18) . . . no C11 H9 C10 138.0(20) . . . no C11 H9 BR1 99.3(16) . . . no H10 H9 H6 97.0 . . . no H10 H9 BR1 141.7 . . . no H10 H9 H9 128.2 . . . no H10 H9 C8 85.9 . . . no H10 H9 H7 73.5 . . . no H10 H9 C12 41.4 . . . no H10 H9 C6 85.6 . . . no H10 H9 C10 130.0 . . . no H10 H9 BR1 82.3 . . . no H6 H9 BR1 112.2(22) 1_656 1_656 1_656 no H6 H9 H9 96.4(28) 1_656 1_656 1_656 no H6 H9 C8 147.8(24) 1_656 1_656 1_656 no H6 H9 H7 28.2(17) 1_656 1_656 1_656 no H6 H9 C12 131.5(23) 1_656 1_656 1_656 no H6 H9 C6 11.9(15) 1_656 1_656 1_656 no H6 H9 C10 83.8(20) 1_656 1_656 1_656 no H6 H9 BR1 77.3(19) 1_656 1_656 1_656 no BR1 H9 H9 74.2(18) . . . no BR1 H9 C8 56.2(8) . . . no BR1 H9 H7 140.0(20) . . . no BR1 H9 C12 100.7(14) . . . no BR1 H9 C6 124.0(16) . . . no BR1 H9 C10 79.2(11) . . . no BR1 H9 BR1 126.8(16) . . . no H9 H9 C8 107.0(23) 2_866 2_866 2_866 no H9 H9 H7 98.5(24) 2_866 2_866 2_866 no H9 H9 C12 127.2(25) 2_866 2_866 2_866 no H9 H9 C6 100.8(23) 2_866 2_866 2_866 no H9 H9 C10 12.5(12) 2_866 2_866 2_866 no H9 H9 BR1 52.7(15) 2_866 2_866 2_866 no C8 H9 H7 153.8(20) . . . no C8 H9 C12 44.6(7) . . . no C8 H9 C6 150.1(16) . . . no C8 H9 C10 118.6(14) . . . no C8 H9 BR1 134.7(15) . . . no H7 H9 C12 113.8(18) 1_656 1_656 1_656 no H7 H9 C6 17.1(10) 1_656 1_656 1_656 no H7 H9 C10 87.4(15) 1_656 1_656 1_656 no H7 H9 BR1 59.3(12) 1_656 1_656 1_656 no C12 H9 C6 122.3(14) . . . no C12 H9 C10 138.4(15) . . . no C12 H9 BR1 110.4(13) . . . no C6 H9 C10 88.5(12) 1_656 1_656 1_656 no C6 H9 BR1 72.2(9) 1_656 1_656 1_656 no C10 H9 BR1 48.9(7) 2_866 2_866 2_866 no C11 H10 C10 36.5 . . . no C11 H10 C12 34.0 . . . no C11 H10 H9 58.0 . . . no C11 H10 H11 54.1 . . . no C11 H10 H7 135.6 . . . no C11 H10 N2 112.6 . . . no C11 H10 BR1 159.3 . . . no C11 H10 C9 23.0 . . . no C11 H10 C7 19.8 . . . no C11 H10 H7 121.8 . . . no C11 H10 H5 80.8 . . . no C10 H10 C12 70.3 . . . no C10 H10 H9 21.6 . . . no C10 H10 H11 90.5 . . . no C10 H10 H7 127.8 . . . no C10 H10 N2 141.1 . . . no C10 H10 BR1 138.7 . . . no C10 H10 C9 13.8 . . . no C10 H10 C7 55.8 . . . no C10 H10 H7 85.6 . . . no C10 H10 H5 96.5 . . . no C12 H10 H9 91.9 . . . no C12 H10 H11 20.2 . . . no C12 H10 H7 127.1 . . . no C12 H10 N2 85.0 . . . no C12 H10 BR1 138.8 . . . no C12 H10 C9 56.6 . . . no C12 H10 C7 14.6 . . . no C12 H10 H7 153.3 . . . no C12 H10 H5 65.3 . . . no H9 H10 H11 112.1 . . . no H9 H10 H7 113.5 . . . no H9 H10 N2 148.1 . . . no H9 H10 BR1 120.8 . . . no H9 H10 C9 35.5 . . . no H9 H10 C7 77.5 . . . no H9 H10 H7 64.8 . . . no H9 H10 H5 107.7 . . . no H11 H10 H7 114.4 . . . no H11 H10 N2 67.6 . . . no H11 H10 BR1 121.7 . . . no H11 H10 C9 76.8 . . . no H11 H10 C7 34.7 . . . no H11 H10 H7 168.0 . . . no H11 H10 H5 61.3 . . . no H7 H10 N2 48.9 2_755 2_755 2_755 no H7 H10 BR1 65.1 2_755 2_755 2_755 no H7 H10 C9 135.5 2_755 2_755 2_755 no H7 H10 C7 135.3 2_755 2_755 2_755 no H7 H10 H7 76.7 2_755 2_755 2_755 no H7 H10 H5 135.6 2_755 2_755 2_755 no N2 H10 BR1 79.1 2_755 2_755 2_755 no N2 H10 C9 133.0 2_755 2_755 2_755 no N2 H10 C7 98.2 2_755 2_755 2_755 no N2 H10 H7 121.6 2_755 2_755 2_755 no N2 H10 H5 99.8 2_755 2_755 2_755 no BR1 H10 C9 147.6 1_545 1_545 1_545 no BR1 H10 C7 148.2 1_545 1_545 1_545 no BR1 H10 H7 57.3 1_545 1_545 1_545 no BR1 H10 H5 80.3 1_545 1_545 1_545 no C9 H10 C7 42.1 . . . no C9 H10 H7 98.8 . . . no C9 H10 H5 88.4 . . . no C7 H10 H7 139.4 . . . no C7 H10 H5 68.9 . . . no H7 H10 H5 107.8 1_656 1_656 1_656 no C12 H11 C7 38.5(20) . . . no C12 H11 C11 37.7(20) . . . no C12 H11 H10 62.5 . . . no C12 H11 N1 72.8(26) . . . no C12 H11 O1 166.9(37) . . . no C12 H11 H1 137.3(37) . . . no C12 H11 C1 143.1(35) . . . no C12 H11 H5 89.0(32) . . . no C12 H11 C1 87.3(28) . . . no C12 H11 O1 83.8(28) . . . no C12 H11 N2 121.6(32) . . . no C12 H11 C8 23.1(21) . . . no C12 H11 C10 21.6(21) . . . no C12 H11 H4 70.8(29) . . . no C12 H11 C3 128.8(34) . . . no C12 H11 H2 72.6(30) . . . no C12 H11 C2 79.2(27) . . . no C12 H11 C9 1.0(22) . . . no C7 H11 C11 76.2(15) . . . no C7 H11 H10 101.0 . . . no C7 H11 N1 34.2(7) . . . no C7 H11 O1 150.0(19) . . . no C7 H11 H1 119.6(19) . . . no C7 H11 C1 149.3(19) . . . no C7 H11 H5 96.4(18) . . . no C7 H11 C1 52.4(9) . . . no C7 H11 O1 59.0(10) . . . no C7 H11 N2 149.4(19) . . . no C7 H11 C8 15.4(5) . . . no C7 H11 C10 60.2(11) . . . no C7 H11 H4 78.2(15) . . . no C7 H11 C3 109.3(15) . . . no C7 H11 H2 54.9(15) . . . no C7 H11 C2 43.6(8) . . . no C7 H11 C9 37.7(8) . . . no C11 H11 H10 24.9 . . . no C11 H11 N1 110.5(17) . . . no C11 H11 O1 132.1(18) . . . no C11 H11 H1 130.9(20) . . . no C11 H11 C1 114.0(16) . . . no C11 H11 H5 81.6(17) . . . no C11 H11 C1 121.8(17) . . . no C11 H11 O1 110.2(16) . . . no C11 H11 N2 88.7(13) . . . no C11 H11 C8 60.8(11) . . . no C11 H11 C10 16.1(6) . . . no C11 H11 H4 72.3(15) . . . no C11 H11 C3 130.1(17) . . . no C11 H11 H2 95.2(18) . . . no C11 H11 C2 114.5(16) . . . no C11 H11 C9 38.5(8) . . . no H10 H11 N1 135.2 . . . no H10 H11 O1 108.1 . . . no H10 H11 H1 114.8 . . . no H10 H11 C1 93.5 . . . no H10 H11 H5 76.2 . . . no H10 H11 C1 144.3 . . . no H10 H11 O1 127.0 . . . no H10 H11 N2 68.0 . . . no H10 H11 C8 85.6 . . . no H10 H11 C10 40.9 . . . no H10 H11 H4 79.8 . . . no H10 H11 C3 118.4 . . . no H10 H11 H2 107.8 . . . no H10 H11 C2 135.7 . . . no H10 H11 C9 63.3 . . . no N1 H11 O1 116.6(15) . . . no N1 H11 H1 95.4(15) . . . no N1 H11 C1 126.6(14) . . . no N1 H11 H5 100.9(16) . . . no N1 H11 C1 26.8(4) . . . no N1 H11 O1 46.1(6) . . . no N1 H11 N2 147.7(16) . . . no N1 H11 C8 49.7(7) . . . no N1 H11 C10 94.4(12) . . . no N1 H11 H4 89.0(14) . . . no N1 H11 C3 86.7(11) . . . no N1 H11 H2 52.4(14) . . . no N1 H11 C2 20.0(4) . . . no N1 H11 C9 72.0(9) . . . no O1 H11 H1 53.7(12) 2_755 2_755 2_755 no O1 H11 C1 24.0(4) 2_755 2_755 2_755 no O1 H11 H5 97.7(17) 2_755 2_755 2_755 no O1 H11 C1 98.0(12) 2_755 2_755 2_755 no O1 H11 O1 96.3(12) 2_755 2_755 2_755 no O1 H11 N2 45.5(6) 2_755 2_755 2_755 no O1 H11 C8 163.9(15) 2_755 2_755 2_755 no O1 H11 C10 147.7(14) 2_755 2_755 2_755 no O1 H11 H4 99.3(14) 2_755 2_755 2_755 no O1 H11 C3 63.0(8) 2_755 2_755 2_755 no O1 H11 H2 120.2(18) 2_755 2_755 2_755 no O1 H11 C2 112.8(12) 2_755 2_755 2_755 no O1 H11 C9 167.9(15) 2_755 2_755 2_755 no H1 H11 C1 76.9(14) 2_655 2_655 2_655 no H1 H11 H5 52.2(16) 2_655 2_655 2_655 no H1 H11 C1 100.1(14) 2_655 2_655 2_655 no H1 H11 O1 117.6(15) 2_655 2_655 2_655 no H1 H11 N2 90.5(15) 2_655 2_655 2_655 no H1 H11 C8 128.8(16) 2_655 2_655 2_655 no H1 H11 C10 136.4(17) 2_655 2_655 2_655 no H1 H11 H4 151.5(19) 2_655 2_655 2_655 no H1 H11 C3 10.3(10) 2_655 2_655 2_655 no H1 H11 H2 68.2(17) 2_655 2_655 2_655 no H1 H11 C2 78.4(13) 2_655 2_655 2_655 no H1 H11 C9 136.5(16) 2_655 2_655 2_655 no C1 H11 H5 113.3(17) 2_755 2_755 2_755 no C1 H11 C1 101.6(12) 2_755 2_755 2_755 no C1 H11 O1 90.7(11) 2_755 2_755 2_755 no C1 H11 N2 25.6(3) 2_755 2_755 2_755 no C1 H11 C8 151.8(15) 2_755 2_755 2_755 no C1 H11 C10 127.6(13) 2_755 2_755 2_755 no C1 H11 H4 78.0(12) 2_755 2_755 2_755 no C1 H11 C3 86.5(10) 2_755 2_755 2_755 no C1 H11 H2 144.2(18) 2_755 2_755 2_755 no C1 H11 C2 130.7(13) 2_755 2_755 2_755 no C1 H11 C9 144.1(13) 2_755 2_755 2_755 no H5 H11 C1 124.6(16) 2_655 2_655 2_655 no H5 H11 O1 146.8(17) 2_655 2_655 2_655 no H5 H11 N2 107.7(15) 2_655 2_655 2_655 no H5 H11 C8 93.8(15) 2_655 2_655 2_655 no H5 H11 C10 84.2(15) 2_655 2_655 2_655 no H5 H11 H4 153.9(19) 2_655 2_655 2_655 no H5 H11 C3 48.8(12) 2_655 2_655 2_655 no H5 H11 H2 48.7(17) 2_655 2_655 2_655 no H5 H11 C2 82.0(14) 2_655 2_655 2_655 no H5 H11 C9 88.6(15) 2_655 2_655 2_655 no C1 H11 O1 23.0(3) . . . no C1 H11 N2 120.9(13) . . . no C1 H11 C8 66.0(8) . . . no C1 H11 C10 107.4(12) . . . no C1 H11 H4 72.2(12) . . . no C1 H11 C3 94.8(10) . . . no C1 H11 H2 77.8(15) . . . no C1 H11 C2 43.0(5) . . . no C1 H11 C9 86.7(10) . . . no O1 H11 N2 103.7(12) . . . no O1 H11 C8 68.1(8) . . . no O1 H11 C10 99.4(11) . . . no O1 H11 H4 49.6(10) . . . no O1 H11 C3 114.6(11) . . . no O1 H11 H2 98.4(16) . . . no O1 H11 C2 64.8(7) . . . no O1 H11 C9 83.7(9) . . . no N2 H11 C8 139.9(14) 2_755 2_755 2_755 no N2 H11 C10 103.0(11) 2_755 2_755 2_755 no N2 H11 H4 71.9(12) 2_755 2_755 2_755 no N2 H11 C3 100.8(11) 2_755 2_755 2_755 no N2 H11 H2 154.7(19) 2_755 2_755 2_755 no N2 H11 C2 156.3(14) 2_755 2_755 2_755 no N2 H11 C9 122.6(12) 2_755 2_755 2_755 no C8 H11 C10 44.8(6) . . . no C8 H11 H4 74.2(12) . . . no C8 H11 C3 118.6(12) . . . no C8 H11 H2 60.8(14) . . . no C8 H11 C2 57.6(7) . . . no C8 H11 C9 22.3(3) . . . no C10 H11 H4 70.9(12) . . . no C10 H11 C3 131.9(13) . . . no C10 H11 H2 85.2(15) . . . no C10 H11 C2 99.4(11) . . . no C10 H11 C9 22.4(3) . . . no H4 H11 C3 157.0(15) 1_655 1_655 1_655 no H4 H11 H2 133.1(20) 1_655 1_655 1_655 no H4 H11 C2 109.0(14) 1_655 1_655 1_655 no H4 H11 C9 71.4(11) 1_655 1_655 1_655 no C3 H11 H2 58.1(13) 2_655 2_655 2_655 no C3 H11 C2 68.9(8) 2_655 2_655 2_655 no C3 H11 C9 127.9(12) 2_655 2_655 2_655 no H2 H11 C2 34.9(13) . . . no H2 H11 C9 71.6(14) . . . no C2 H11 C9 78.2(8) . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H1 2.47(5) . 1_655 no O1 H11 2.67(4) . 2_755 no O1 H4 2.73(5) . 1_655 no O1 H8 2.87(4) . 2_765 no O1 C3 3.230(6) . 1_655 no O1 C1 3.316(6) . 2_765 no O1 C5 3.446(7) . 1_655 no O1 N1 3.450(5) . 2_765 no O1 O1 3.469(7) . 2_765 no O1 C12 3.472(7) . 2_755 no O1 C8 3.477(6) . 2_765 no N2 H8 2.93(4) . 2_765 no N2 C8 3.258(6) . 2_765 no C1 H11 3.02(4) . 2_755 no C4 H2 3.01(7) . 2_655 no H2 H5 2.68(9) . 2_655 no H3 H6 2.43(9) . 2_665 no #---------------------------------------------------------------------- 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #---------------------------------------------------------------------- data_4 _database_code_CSD 200187 _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-1999)' #------------------------------------------------------------------------------ _cell_length_a 7.0475(10) _cell_length_b 7.438(3) _cell_length_c 20.763(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1088.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.3 _cell_measurement_theta_max 11.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a ' _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2+x,1/2-y,1/2-z ' -x,1/2+y, -z' '1/2-x, -y,1/2+z' ' -x, -y, -z' 1/2-x,1/2+y,1/2+z ' +x,1/2-y, +z' '1/2+x, +y,1/2-z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description rectangle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.40 _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 217.22 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H10 F N2 O ' _chemical_formula_moiety 'C12 H10 F N2 O ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 452.00 _exptl_absorpt_coefficient_mu '0.098 mm-1' _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device CAD4 _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count 7200s _diffrn_standards_decay_% -4.31 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 4 0 0 -4 0 0 _diffrn_reflns_number 2148 _reflns_number_total 1164 _reflns_number_gt 707 _reflns_threshold_expression I>0.50\s(I) _diffrn_reflns_av_R_equivalents 0.05210 _diffrn_reflns_av_sigmaI/netI 0.079 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.01467 _diffrn_orient_matrix_UB_12 0.03276 _diffrn_orient_matrix_UB_13 0.04643 _diffrn_orient_matrix_UB_21 0.14103 _diffrn_orient_matrix_UB_22 -0.00839 _diffrn_orient_matrix_UB_23 -0.00437 _diffrn_orient_matrix_UB_31 0.00541 _diffrn_orient_matrix_UB_32 0.13012 _diffrn_orient_matrix_UB_33 -0.01205 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 48 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 40 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 4 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; F 0 4 0.014 0.010 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom F(1) 1.0350(5) -0.0293(6) 0.2195(2) 0.125(2) 0.500 S Uani d ? O(1) 1.0664(3) 0.2500 -0.00861(11) 0.1127(12) 1.00 ST Uani d ? N(1) 0.7733(3) 0.2500 0.03505(11) 0.0557(9) 1.00 ST Uani d ? N(2) 0.8181(4) 0.2500 -0.07912(12) 0.0736(11) 1.00 ST Uani d ? C(1) 0.8941(5) 0.2500 -0.0188(2) 0.072(1) 1.00 ST Uani d ? C(2) 0.6349(5) 0.2500 -0.0852(2) 0.0582(12) 1.00 ST Uani d ? C(3) 0.5098(5) 0.2500 -0.0331(2) 0.0628(13) 1.00 ST Uani d ? C(4) 0.5814(4) 0.2500 0.0273(2) 0.0555(12) 1.00 ST Uani d ? C(5) 0.8591(4) 0.2500 0.0976(2) 0.0589(13) 1.00 ST Uani d ? C(6) 0.9038(3) 0.0922(5) 0.12641(12) 0.0761(10) 1.00 . Uani d ? C(7) 0.9882(4) 0.0912(9) 0.1854(1) 0.116(2) 1.00 . Uani d ? C(8) 1.0336(6) 0.2500 0.2156(2) 0.136(3) 1.00 ST Uani d ? C(9) 0.5610(5) 0.2500 -0.1526(2) 0.086(2) 1.00 ST Uani d ? C(10) 0.4588(4) 0.2500 0.0866(2) 0.076(1) 1.00 ST Uani d ? H(1) 0.3785 0.2500 -0.0403 0.073 1.00 S Uiso d ? H(2) 0.8782 -0.0210 0.1053 0.091 1.00 . Uiso c ? H(3) 1.0995 0.2500 0.2561 0.094 1.00 S Uiso d ? H(4) 0.4209 0.2500 -0.1460 0.103 1.00 S Uiso d ? H(5) 0.5975 0.3532 -0.1721 0.103 1.00 . Uiso c ? H(6) 0.5420 0.2500 0.1233 0.087 1.00 S Uiso d ? H(7) 0.3835 0.3532 0.0862 0.087 1.00 . Uiso c ? 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 F(1) 0.149(4) 0.142(5) 0.084(3) 0.054(3) 0.003(2) 0.046(3) O(1) 0.033(1) 0.247(4) 0.058(2) 0.0000 0.0005(12) 0.0000 N(1) 0.032(1) 0.087(3) 0.048(2) 0.0000 0.0025(13) 0.0000 N(2) 0.047(2) 0.125(3) 0.050(2) 0.0000 0.000(1) 0.0000 C(1) 0.043(2) 0.121(4) 0.052(2) 0.0000 -0.001(2) 0.0000 C(2) 0.046(2) 0.075(3) 0.053(2) 0.0000 -0.001(2) 0.0000 C(3) 0.044(2) 0.089(3) 0.055(2) 0.0000 -0.002(2) 0.0000 C(4) 0.035(2) 0.075(3) 0.056(2) 0.0000 0.006(2) 0.0000 C(5) 0.031(2) 0.100(4) 0.046(2) 0.0000 -0.002(2) 0.0000 C(6) 0.052(1) 0.112(3) 0.064(2) 0.007(2) 0.0015(13) 0.015(2) C(7) 0.069(2) 0.217(5) 0.062(2) 0.020(3) -0.004(2) 0.039(3) C(8) 0.041(3) 0.33(1) 0.041(3) 0.0000 -0.005(2) 0.0000 C(9) 0.072(3) 0.121(4) 0.064(2) 0.0000 -0.012(2) 0.0000 C(10) 0.042(2) 0.121(4) 0.065(2) 0.0000 0.008(2) 0.0000 #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.000000347 _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 707 _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0870 _refine_ls_R_factor_gt 0.0870 _refine_ls_wR_factor_all 0.0710 _refine_ls_wR_factor_ref 0.0710 _refine_ls_goodness_of_fit_all 2.097 _refine_ls_goodness_of_fit_ref 2.100 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.44 _refine_diff_density_max 0.39 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 F1 3.28(1) . . ? F1 N2 3.502(7) . . ? F1 C5 3.501(7) . . ? F1 C6 2.326(6) . . ? F1 C7 1.189(8) . . ? F1 C7 3.351(11) . . ? F1 C8 2.079(7) . . ? F1 C9 3.194(7) . . ? F1 C9 3.568(7) . . ? F1 H2 2.62 . . no F1 H3 2.26 . . no F1 H4 3.25 . . no F1 H5 2.59 . . no F1 H5 3.43 . . no F1 H5 2.91 . . no O1 N1 2.256(4) . . ? O1 N2 2.282(5) . . ? O1 C1 1.233(6) . . ? O1 C2 3.432(6) . . ? O1 C3 3.166(6) . . ? O1 C4 3.499(5) . . ? O1 C5 2.646(5) . . ? O1 C6 3.248(5) . . ? O1 C6 3.248(5) . . ? O1 C6 3.536(5) . . ? O1 C6 3.536(5) . . ? O1 C10 3.399(6) . . ? O1 H1 2.30 . . no O1 H2 3.38 . . no O1 H2 3.38 . . no O1 H2 2.66 . . no O1 H2 2.66 . . no O1 H7 3.08 . . no O1 H7 3.08 . . no N1 N2 2.391(5) . . ? N1 C1 1.405(6) . . ? N1 C2 2.680(6) . . ? N1 C3 2.335(5) . . ? N1 C4 1.362(6) . . ? N1 C5 1.434(6) . . ? N1 C6 2.413(5) . . ? N1 C6 2.413(5) . . ? N1 C10 2.461(6) . . ? N1 H1 3.19 . . no N1 H2 2.60 . . no N1 H2 2.60 . . no N1 H6 2.45 . . no N1 H7 3.04 . . no N1 H7 3.04 . . no N2 C1 1.363(6) . . ? N2 C2 1.297(5) . . ? N2 C3 2.374(6) . . ? N2 C4 2.768(6) . . ? N2 C6 3.359(5) . . ? N2 C6 3.359(5) . . ? N2 C9 2.369(6) . . ? N2 H1 3.20 . . no N2 H2 2.79 . . no N2 H2 2.79 . . no N2 H4 3.12 . . no N2 H5 2.59 . . no N2 H5 2.59 . . no N2 H7 3.28 . . no N2 H7 3.28 . . no C1 C2 2.289(6) . . ? C1 C3 2.725(7) . . ? C1 C4 2.402(6) . . ? C1 C5 2.430(7) . . ? C1 C6 3.236(6) . . ? C1 C6 3.236(6) . . ? C1 H1 3.44 . . no C1 H2 3.27 . . no C1 H2 3.27 . . no C1 H2 2.95 . . no C1 H2 2.95 . . no C2 C3 1.395(6) . . ? C2 C4 2.365(7) . . ? C2 C9 1.494(7) . . ? C2 H1 2.03 . . no C2 H4 1.97 . . no C2 H5 1.98 . . no C2 H5 1.98 . . no C2 H7 2.95 . . no C2 H7 2.95 . . no C3 C4 1.352(6) . . ? C3 C9 2.506(7) . . ? C3 C10 2.512(7) . . ? C3 H1 0.94 . . no C3 H2 3.55 . . no C3 H2 3.55 . . no C3 H4 2.43 . . no C3 H5 3.05 . . no C3 H5 3.05 . . no C3 H6 3.26 . . no C3 H7 2.74 . . no C3 H7 2.74 . . no C3 H7 3.24 . . no C3 H7 3.24 . . no C4 C5 2.442(6) . . ? C4 C6 3.283(6) . . ? C4 C6 3.283(6) . . ? C4 C10 1.505(6) . . ? C4 H1 2.00 . . no C4 H2 3.33 . . no C4 H2 3.33 . . no C4 H6 2.01 . . no C4 H7 2.01 . . no C4 H7 2.01 . . no C5 C6 1.354(5) . . ? C5 C6 1.354(5) . . ? C5 C7 2.355(7) . . ? C5 C7 2.355(7) . . ? C5 C8 2.741(8) . . ? C5 C10 2.830(6) . . ? C5 H2 2.03 . . no C5 H2 2.03 . . no C5 H3 3.54 . . no C5 H6 2.30 . . no C5 H7 3.45 . . no C5 H7 3.45 . . no C6 C6 2.348(10) . . ? C6 C7 1.362(5) . . ? C6 C7 2.720(10) . . ? C6 C8 2.376(7) . . ? C6 C10 3.449(5) . . ? C6 H2 0.97 . . no C6 H2 3.22 . . no C6 H3 3.25 . . no C6 H3 3.45 . . no C6 H4 3.45 . . no C6 H6 2.81 . . no C6 H7 3.51 . . no C7 C7 2.36(2) . . ? C7 C8 1.375(7) . . ? C7 H2 2.02 . . no C7 H3 2.04 . . no C7 H3 3.22 . . no C7 H5 3.50 . . no C7 H5 3.43 . . no C7 H6 3.60 . . no C7 H7 3.49 . . no C8 H2 3.24 . . no C8 H2 3.24 . . no C8 H3 0.96 . . no C8 H3 3.12 . . no C8 H6 3.34 . . no C9 H1 2.66 . . no C9 H4 1.00 . . no C9 H5 0.91 . . no C9 H5 0.91 . . no C9 H7 3.28 . . no C9 H7 3.28 . . no C10 H1 2.70 . . no C10 H2 3.60 . . no C10 H2 3.60 . . no C10 H3 3.41 . . no C10 H5 3.47 . . no C10 H5 3.47 . . no C10 H6 0.96 . . no C10 H7 0.93 . . no C10 H7 0.93 . . no H1 H2 2.83 . . no H1 H2 2.83 . . no H1 H4 2.21 . . no H1 H5 3.23 . . no H1 H5 3.23 . . no H1 H6 3.59 . . no H1 H7 2.74 . . no H1 H7 2.74 . . no H1 H7 3.53 . . no H1 H7 3.53 . . no H2 H2 3.41 . . no H2 H4 2.84 . . no H2 H6 3.13 . . no H3 H3 3.53 . . no H3 H3 3.53 . . no H3 H5 3.59 . . no H3 H5 3.59 . . no H3 H6 2.54 . . no H4 H5 1.56 . . no H4 H5 1.56 . . no H4 H7 3.49 . . no H4 H7 3.49 . . no H5 H5 1.54 . . no H5 H6 3.27 . . no H5 H7 2.82 . . no H6 H7 1.56 . . no H6 H7 1.56 . . no H7 H7 1.54 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 F1 N2 62.05(11) 7_545 7_545 7_545 ? F1 F1 C5 126.40(12) 7_545 7_545 7_545 ? F1 F1 C6 112.9(2) 7_545 7_545 7_545 ? F1 F1 C7 138.9(5) 7_545 7_545 7_545 ? F1 F1 C7 166.53(11) 7_545 7_545 7_545 ? F1 F1 C8 177.8(3) 7_545 7_545 7_545 ? F1 F1 C9 59.07(13) 7_545 7_545 7_545 ? F1 F1 C9 62.61(11) 7_545 7_545 7_545 ? F1 F1 H2 91.4 7_545 7_545 7_545 no F1 F1 H3 156.9 7_545 7_545 7_545 no F1 F1 H4 59.7 7_545 7_545 7_545 no F1 F1 H5 70.3 7_545 7_545 7_545 no F1 F1 H5 45.3 7_545 7_545 7_545 no F1 F1 H5 72.5 7_545 7_545 7_545 no N2 F1 C5 77.36(13) 3_745 3_745 3_745 ? N2 F1 C6 66.9(2) 3_745 3_745 3_745 ? N2 F1 C7 86.6(4) 3_745 3_745 3_745 ? N2 F1 C7 108.0(2) 3_745 3_745 3_745 ? N2 F1 C8 115.9(3) 3_745 3_745 3_745 ? N2 F1 C9 120.9(2) 3_745 3_745 3_745 ? N2 F1 C9 39.13(11) 3_745 3_745 3_745 ? N2 F1 H2 51.8 3_745 3_745 3_745 no N2 F1 H3 130.7 3_745 3_745 3_745 no N2 F1 H4 116.7 3_745 3_745 3_745 no N2 F1 H5 132.2 3_745 3_745 3_745 no N2 F1 H5 107.3 3_745 3_745 3_745 no N2 F1 H5 46.6 3_745 3_745 3_745 no C5 F1 C6 13.5(2) . . . ? C5 F1 C7 12.6(5) . . . ? C5 F1 C7 40.13(9) . . . ? C5 F1 C8 51.5(2) . . . ? C5 F1 C9 146.2(2) . . . ? C5 F1 C9 105.9(2) . . . ? C5 F1 H2 35.1 . . . no C5 F1 H3 76.6 . . . no C5 F1 H4 162.4 . . . no C5 F1 H5 134.5 . . . no C5 F1 H5 142.7 . . . no C5 F1 H5 104.4 . . . no C6 F1 C7 26.1(4) . . . ? C6 F1 C7 53.7(2) . . . ? C6 F1 C8 65.0(3) . . . ? C6 F1 C9 143.8(3) . . . ? C6 F1 C9 99.9(2) . . . ? C6 F1 H2 21.5 . . . no C6 F1 H3 90.1 . . . no C6 F1 H4 161.3 . . . no C6 F1 H5 135.3 . . . no C6 F1 H5 135.3 . . . no C6 F1 H5 100.9 . . . no C7 F1 C7 27.6(5) . . . ? C7 F1 C8 38.9(4) . . . ? C7 F1 C9 145.5(4) . . . ? C7 F1 C9 109.7(4) . . . ? C7 F1 H2 47.6 . . . no C7 F1 H3 64.0 . . . no C7 F1 H4 156.6 . . . no C7 F1 H5 132.2 . . . no C7 F1 H5 147.7 . . . no C7 F1 H5 105.8 . . . no C7 F1 C8 11.4(2) 7 7 7 ? C7 F1 C9 130.9(2) 7 7 7 ? C7 F1 C9 116.3(2) 7 7 7 ? C7 F1 H2 75.2 7 7 7 no C7 F1 H3 36.5 7 7 7 no C7 F1 H4 132.9 7 7 7 no C7 F1 H5 118.5 7 7 7 no C7 F1 H5 142.7 7 7 7 no C7 F1 H5 108.0 7 7 7 no C8 F1 C9 123.0(3) . . . ? C8 F1 C9 116.6(3) . . . ? C8 F1 H2 86.5 . . . no C8 F1 H3 25.2 . . . no C8 F1 H4 122.5 . . . no C8 F1 H5 111.7 . . . no C8 F1 H5 136.6 . . . no C8 F1 H5 107.0 . . . no C9 F1 C9 104.9(2) 4_655 4_655 4_655 ? C9 F1 H2 132.5 4_655 4_655 4_655 no C9 F1 H3 103.6 4_655 4_655 4_655 no C9 F1 H4 17.8 4_655 4_655 4_655 no C9 F1 H5 13.4 4_655 4_655 4_655 no C9 F1 H5 15.2 4_655 4_655 4_655 no C9 F1 H5 108.4 4_655 4_655 4_655 no C9 F1 H2 89.7 3_745 3_745 3_745 no C9 F1 H3 113.2 3_745 3_745 3_745 no C9 F1 H4 91.5 3_745 3_745 3_745 no C9 F1 H5 118.1 3_745 3_745 3_745 no C9 F1 H5 98.6 3_745 3_745 3_745 no C9 F1 H5 11.0 3_745 3_745 3_745 no H2 F1 H3 111.6 . . . no H2 F1 H4 146.1 . . . no H2 F1 H5 130.0 . . . no H2 F1 H5 119.8 . . . no H2 F1 H5 94.4 . . . no H3 F1 H4 99.0 . . . no H3 F1 H5 95.2 . . . no H3 F1 H5 118.7 . . . no H3 F1 H5 102.2 . . . no H4 F1 H5 28.1 4_655 4_655 4_655 no H4 F1 H5 26.8 4_655 4_655 4_655 no H4 F1 H5 93.1 4_655 4_655 4_655 no H5 F1 H5 24.9 6_645 6_645 6_645 no H5 F1 H5 121.0 6_645 6_645 6_645 no H5 F1 H5 104.7 4_655 4_655 4_655 no N1 O1 N2 63.6(2) . . . ? N1 O1 C1 33.6(3) . . . ? N1 O1 C2 51.3(1) . . . ? N1 O1 C3 165.6(2) . . . ? N1 O1 C4 11.39(13) . . . ? N1 O1 C5 32.8(1) . . . ? N1 O1 C6 47.94(11) . . . ? N1 O1 C6 47.94(11) . . . ? N1 O1 C6 109.40(11) . . . ? N1 O1 C6 109.40(11) . . . ? N1 O1 C10 120.7(2) . . . ? N1 O1 H1 173.0 . . . no N1 O1 H2 50.1 . . . no N1 O1 H2 50.1 . . . no N1 O1 H2 115.9 . . . no N1 O1 H2 115.9 . . . no N1 O1 H7 114.1 . . . no N1 O1 H7 114.1 . . . no N2 O1 C1 30.0(3) . . . ? N2 O1 C2 12.32(12) . . . ? N2 O1 C3 130.8(2) . . . ? N2 O1 C4 52.2(1) . . . ? N2 O1 C5 96.4(2) . . . ? N2 O1 C6 106.4(2) . . . ? N2 O1 C6 106.4(2) . . . ? N2 O1 C6 66.52(10) . . . ? N2 O1 C6 66.52(10) . . . ? N2 O1 C10 175.7(2) . . . ? N2 O1 H1 123.4 . . . no N2 O1 H2 98.5 . . . no N2 O1 H2 98.5 . . . no N2 O1 H2 68.2 . . . no N2 O1 H2 68.2 . . . no N2 O1 H7 165.5 . . . no N2 O1 H7 165.5 . . . no C1 O1 C2 17.7(3) . . . ? C1 O1 C3 160.9(3) . . . ? C1 O1 C4 22.2(3) . . . ? C1 O1 C5 66.3(3) . . . ? C1 O1 C6 78.5(3) . . . ? C1 O1 C6 78.5(3) . . . ? C1 O1 C6 86.6(2) . . . ? C1 O1 C6 86.6(2) . . . ? C1 O1 C10 154.3(3) . . . ? C1 O1 H1 153.5 . . . no C1 O1 H2 74.5 . . . no C1 O1 H2 74.5 . . . no C1 O1 H2 90.9 . . . no C1 O1 H2 90.9 . . . no C1 O1 H7 145.6 . . . no C1 O1 H7 145.6 . . . no C2 O1 C3 143.2(2) . . . ? C2 O1 C4 39.89(12) . . . ? C2 O1 C5 84.1(2) . . . ? C2 O1 C6 95.00(12) . . . ? C2 O1 C6 95.00(12) . . . ? C2 O1 C6 74.46(9) . . . ? C2 O1 C6 74.46(9) . . . ? C2 O1 C10 172.0(2) . . . ? C2 O1 H1 135.7 . . . no C2 O1 H2 88.6 . . . no C2 O1 H2 88.6 . . . no C2 O1 H2 77.3 . . . no C2 O1 H2 77.3 . . . no C2 O1 H7 160.1 . . . no C2 O1 H7 160.1 . . . no C3 O1 C4 177.0(2) 1_655 1_655 1_655 ? C3 O1 C5 132.8(2) 1_655 1_655 1_655 ? C3 O1 C6 119.1(1) 1_655 1_655 1_655 ? C3 O1 C6 119.1(1) 1_655 1_655 1_655 ? C3 O1 C6 80.23(10) 1_655 1_655 1_655 ? C3 O1 C6 80.23(10) 1_655 1_655 1_655 ? C3 O1 C10 44.82(12) 1_655 1_655 1_655 ? C3 O1 H1 7.4 1_655 1_655 1_655 no C3 O1 H2 120.0 1_655 1_655 1_655 no C3 O1 H2 120.0 1_655 1_655 1_655 no C3 O1 H2 74.6 1_655 1_655 1_655 no C3 O1 H2 74.6 1_655 1_655 1_655 no C3 O1 H7 52.1 1_655 1_655 1_655 no C3 O1 H7 52.1 1_655 1_655 1_655 no C4 O1 C5 44.18(13) . . . ? C4 O1 C6 58.09(10) . . . ? C4 O1 C6 58.09(10) . . . ? C4 O1 C6 101.84(10) . . . ? C4 O1 C6 101.84(10) . . . ? C4 O1 C10 132.1(2) . . . ? C4 O1 H1 175.6 . . . no C4 O1 H2 57.8 . . . no C4 O1 H2 57.8 . . . no C4 O1 H2 107.7 . . . no C4 O1 H2 107.7 . . . no C4 O1 H7 125.0 . . . no C4 O1 H7 125.0 . . . no C5 O1 C6 23.88(9) . . . ? C5 O1 C6 23.88(9) . . . ? C5 O1 C6 127.54(10) . . . ? C5 O1 C6 127.54(10) . . . ? C5 O1 C10 88.0(2) . . . ? C5 O1 H1 140.2 . . . no C5 O1 H2 36.8 . . . no C5 O1 H2 36.8 . . . no C5 O1 H2 135.2 . . . no C5 O1 H2 135.2 . . . no C5 O1 H7 82.4 . . . no C5 O1 H7 82.4 . . . no C6 O1 C6 42.4(2) . . . ? C6 O1 C6 151.4(1) . . . ? C6 O1 C6 110.96(8) . . . ? C6 O1 C10 77.59(11) . . . ? C6 O1 H1 125.8 . . . no C6 O1 H2 16.6 . . . no C6 O1 H2 58.2 . . . no C6 O1 H2 159.1 . . . no C6 O1 H2 118.1 . . . no C6 O1 H7 78.1 . . . no C6 O1 H7 67.3 . . . no C6 O1 C6 110.96(8) 7 7 7 ? C6 O1 C6 151.4(1) 7 7 7 ? C6 O1 C10 77.59(11) 7 7 7 ? C6 O1 H1 125.8 7 7 7 no C6 O1 H2 58.2 7 7 7 no C6 O1 H2 16.6 7 7 7 no C6 O1 H2 118.1 7 7 7 no C6 O1 H2 159.1 7 7 7 no C6 O1 H7 67.3 7 7 7 no C6 O1 H7 78.1 7 7 7 no C6 O1 C6 92.1(2) 3_755 3_755 3_755 ? C6 O1 C10 110.74(9) 3_755 3_755 3_755 ? C6 O1 H1 75.2 3_755 3_755 3_755 no C6 O1 H2 159.5 3_755 3_755 3_755 no C6 O1 H2 94.5 3_755 3_755 3_755 no C6 O1 H2 7.7 3_755 3_755 3_755 no C6 O1 H2 86.0 3_755 3_755 3_755 no C6 O1 H7 102.7 3_755 3_755 3_755 no C6 O1 H7 125.4 3_755 3_755 3_755 no C6 O1 C10 110.74(9) 5_755 5_755 5_755 ? C6 O1 H1 75.2 5_755 5_755 5_755 no C6 O1 H2 94.5 5_755 5_755 5_755 no C6 O1 H2 159.5 5_755 5_755 5_755 no C6 O1 H2 86.0 5_755 5_755 5_755 no C6 O1 H2 7.7 5_755 5_755 5_755 no C6 O1 H7 125.4 5_755 5_755 5_755 no C6 O1 H7 102.7 5_755 5_755 5_755 no C10 O1 H1 52.2 1_655 1_655 1_655 no C10 O1 H2 85.0 1_655 1_655 1_655 no C10 O1 H2 85.0 1_655 1_655 1_655 no C10 O1 H2 108.6 1_655 1_655 1_655 no C10 O1 H2 108.6 1_655 1_655 1_655 no C10 O1 H7 15.6 1_655 1_655 1_655 no C10 O1 H7 15.6 1_655 1_655 1_655 no H1 O1 H2 125.2 1_655 1_655 1_655 no H1 O1 H2 125.2 1_655 1_655 1_655 no H1 O1 H2 69.1 1_655 1_655 1_655 no H1 O1 H2 69.1 1_655 1_655 1_655 no H1 O1 H7 59.2 1_655 1_655 1_655 no H1 O1 H7 59.2 1_655 1_655 1_655 no H2 O1 H2 73.2 . . . no H2 O1 H2 165.3 . . . no H2 O1 H2 101.8 . . . no H2 O1 H7 89.2 . . . no H2 O1 H7 71.8 . . . no H2 O1 H2 101.8 7 7 7 no H2 O1 H2 165.3 7 7 7 no H2 O1 H7 71.8 7 7 7 no H2 O1 H7 89.2 7 7 7 no H2 O1 H2 79.6 3_755 3_755 3_755 no H2 O1 H7 102.5 3_755 3_755 3_755 no H2 O1 H7 122.4 3_755 3_755 3_755 no H2 O1 H7 122.4 5_755 5_755 5_755 no H2 O1 H7 102.5 5_755 5_755 5_755 no H7 O1 H7 28.9 1_655 1_655 1_655 no O1 N1 N2 58.7(1) . . . ? O1 N1 C1 29.0(2) . . . ? O1 N1 C2 87.7(2) . . . ? O1 N1 C3 119.0(2) . . . ? O1 N1 C4 149.5(3) . . . ? O1 N1 C5 88.8(3) . . . ? O1 N1 C6 88.1(2) . . . ? O1 N1 C6 88.1(2) . . . ? O1 N1 C10 177.9(2) . . . ? O1 N1 H1 127.0 . . . no O1 N1 H2 88.0 . . . no O1 N1 H2 88.0 . . . no O1 N1 H6 155.3 . . . no O1 N1 H7 165.2 . . . no O1 N1 H7 165.2 . . . no N2 N1 C1 29.7(2) . . . ? N2 N1 C2 28.93(13) . . . ? N2 N1 C3 60.3(2) . . . ? N2 N1 C4 90.8(3) . . . ? N2 N1 C5 147.5(3) . . . ? N2 N1 C6 136.8(2) . . . ? N2 N1 C6 136.8(2) . . . ? N2 N1 C10 123.4(2) . . . ? N2 N1 H1 68.2 . . . no N2 N1 H2 121.3 . . . no N2 N1 H2 121.3 . . . no N2 N1 H6 145.9 . . . no N2 N1 H7 117.7 . . . no N2 N1 H7 117.7 . . . no C1 N1 C2 58.6(3) . . . ? C1 N1 C3 90.0(3) . . . ? C1 N1 C4 120.5(4) . . . ? C1 N1 C5 117.8(4) . . . ? C1 N1 C6 113.2(3) . . . ? C1 N1 C6 113.2(3) . . . ? C1 N1 C10 153.1(3) . . . ? C1 N1 H1 97.9 . . . no C1 N1 H2 105.9 . . . no C1 N1 H2 105.9 . . . no C1 N1 H6 175.6 . . . no C1 N1 H7 145.5 . . . no C1 N1 H7 145.5 . . . no C2 N1 C3 31.3(2) . . . ? C2 N1 C4 61.9(3) . . . ? C2 N1 C5 176.4(3) . . . ? C2 N1 C6 150.57(12) . . . ? C2 N1 C6 150.57(12) . . . ? C2 N1 C10 94.4(2) . . . ? C2 N1 H1 39.3 . . . no C2 N1 H2 128.8 . . . no C2 N1 H2 128.8 . . . no C2 N1 H6 117.0 . . . no C2 N1 H7 89.8 . . . no C2 N1 H7 89.8 . . . no C3 N1 C4 30.5(3) . . . ? C3 N1 C5 152.3(3) . . . ? C3 N1 C6 141.2(2) . . . ? C3 N1 C6 141.2(2) . . . ? C3 N1 C10 63.1(2) . . . ? C3 N1 H1 8.0 . . . no C3 N1 H2 124.6 . . . no C3 N1 H2 124.6 . . . no C3 N1 H6 85.7 . . . no C3 N1 H7 59.6 . . . no C3 N1 H7 59.6 . . . no C4 N1 C5 121.7(4) . . . ? C4 N1 C6 118.1(3) . . . ? C4 N1 C6 118.1(3) . . . ? C4 N1 C10 32.6(2) . . . ? C4 N1 H1 22.6 . . . no C4 N1 H2 110.4 . . . no C4 N1 H2 110.4 . . . no C4 N1 H6 55.1 . . . no C4 N1 H7 31.2 . . . no C4 N1 H7 31.2 . . . no C5 N1 C6 29.12(13) . . . ? C5 N1 C6 29.12(13) . . . ? C5 N1 C10 89.2(3) . . . ? C5 N1 H1 144.3 . . . no C5 N1 H2 51.0 . . . no C5 N1 H2 51.0 . . . no C5 N1 H6 66.6 . . . no C5 N1 H7 93.7 . . . no C5 N1 H7 93.7 . . . no C6 N1 C6 58.2(3) . . . ? C6 N1 C10 90.1(2) . . . ? C6 N1 H1 135.9 . . . no C6 N1 H2 21.8 . . . no C6 N1 H2 80.0 . . . no C6 N1 H6 70.5 . . . no C6 N1 H7 101.1 . . . no C6 N1 H7 87.0 . . . no C6 N1 C10 90.1(2) 7 7 7 ? C6 N1 H1 135.9 7 7 7 no C6 N1 H2 80.0 7 7 7 no C6 N1 H2 21.8 7 7 7 no C6 N1 H6 70.5 7 7 7 no C6 N1 H7 87.0 7 7 7 no C6 N1 H7 101.1 7 7 7 no C10 N1 H1 55.1 . . . no C10 N1 H2 90.7 . . . no C10 N1 H2 90.7 . . . no C10 N1 H6 22.6 . . . no C10 N1 H7 15.3 . . . no C10 N1 H7 15.3 . . . no H1 N1 H2 121.6 . . . no H1 N1 H2 121.6 . . . no H1 N1 H6 77.7 . . . no H1 N1 H7 52.0 . . . no H1 N1 H7 52.0 . . . no H2 N1 H2 101.9 . . . no H2 N1 H6 76.7 . . . no H2 N1 H7 104.9 . . . no H2 N1 H7 82.2 . . . no H2 N1 H6 76.7 7 7 7 no H2 N1 H7 82.2 7 7 7 no H2 N1 H7 104.9 7 7 7 no H6 N1 H7 30.6 . . . no H6 N1 H7 30.6 . . . no H7 N1 H7 29.2 . . . no F1 N2 F1 55.9(2) 3_755 3_755 3_755 ? F1 N2 O1 107.9(2) 3_755 3_755 3_755 ? F1 N2 N1 149.79(12) 3_755 3_755 3_755 ? F1 N2 C1 130.5(2) 3_755 3_755 3_755 ? F1 N2 C2 102.3(3) 3_755 3_755 3_755 ? F1 N2 C3 127.3(2) 3_755 3_755 3_755 ? F1 N2 C4 147.4(1) 3_755 3_755 3_755 ? F1 N2 C6 39.56(10) 3_755 3_755 3_755 ? F1 N2 C6 86.5(2) 3_755 3_755 3_755 ? F1 N2 C9 71.9(2) 3_755 3_755 3_755 ? F1 N2 H1 119.7 3_755 3_755 3_755 no F1 N2 H2 47.5 3_755 3_755 3_755 no F1 N2 H2 84.1 3_755 3_755 3_755 no F1 N2 H4 84.0 3_755 3_755 3_755 no F1 N2 H5 54.5 3_755 3_755 3_755 no F1 N2 H5 72.3 3_755 3_755 3_755 no F1 N2 H7 120.8 3_755 3_755 3_755 no F1 N2 H7 70.7 3_755 3_755 3_755 no F1 N2 O1 107.9(2) 5_755 5_755 5_755 ? F1 N2 N1 149.79(12) 5_755 5_755 5_755 ? F1 N2 C1 130.5(2) 5_755 5_755 5_755 ? F1 N2 C2 102.3(3) 5_755 5_755 5_755 ? F1 N2 C3 127.3(2) 5_755 5_755 5_755 ? F1 N2 C4 147.4(1) 5_755 5_755 5_755 ? F1 N2 C6 86.5(2) 5_755 5_755 5_755 ? F1 N2 C6 39.56(10) 5_755 5_755 5_755 ? F1 N2 C9 71.9(2) 5_755 5_755 5_755 ? F1 N2 H1 119.7 5_755 5_755 5_755 no F1 N2 H2 84.1 5_755 5_755 5_755 no F1 N2 H2 47.5 5_755 5_755 5_755 no F1 N2 H4 84.0 5_755 5_755 5_755 no F1 N2 H5 72.3 5_755 5_755 5_755 no F1 N2 H5 54.5 5_755 5_755 5_755 no F1 N2 H7 70.7 5_755 5_755 5_755 no F1 N2 H7 120.8 5_755 5_755 5_755 no O1 N2 N1 57.7(1) . . . ? O1 N2 C1 26.9(2) . . . ? O1 N2 C2 145.6(3) . . . ? O1 N2 C3 116.4(2) . . . ? O1 N2 C4 87.1(2) . . . ? O1 N2 C6 74.93(12) . . . ? O1 N2 C6 74.93(12) . . . ? O1 N2 C9 179.8(2) . . . ? O1 N2 H1 125.5 . . . no O1 N2 H2 62.4 . . . no O1 N2 H2 62.4 . . . no O1 N2 H4 166.5 . . . no O1 N2 H5 159.5 . . . no O1 N2 H5 159.5 . . . no O1 N2 H7 111.2 . . . no O1 N2 H7 111.2 . . . no N1 N2 C1 30.7(2) . . . ? N1 N2 C2 88.0(3) . . . ? N1 N2 C3 58.7(2) . . . ? N1 N2 C4 29.5(1) . . . ? N1 N2 C6 111.52(12) . . . ? N1 N2 C6 111.52(12) . . . ? N1 N2 C9 122.5(2) . . . ? N1 N2 H1 67.8 . . . no N1 N2 H2 107.1 . . . no N1 N2 H2 107.1 . . . no N1 N2 H4 108.8 . . . no N1 N2 H5 131.2 . . . no N1 N2 H5 131.2 . . . no N1 N2 H7 89.3 . . . no N1 N2 H7 89.3 . . . no C1 N2 C2 118.7(4) . . . ? C1 N2 C3 89.4(3) . . . ? C1 N2 C4 60.2(3) . . . ? C1 N2 C6 92.3(2) . . . ? C1 N2 C6 92.3(2) . . . ? C1 N2 C9 153.2(3) . . . ? C1 N2 H1 98.6 . . . no C1 N2 H2 83.0 . . . no C1 N2 H2 83.0 . . . no C1 N2 H4 139.5 . . . no C1 N2 H5 156.9 . . . no C1 N2 H5 156.9 . . . no C1 N2 H7 102.2 . . . no C1 N2 H7 102.2 . . . no C2 N2 C3 29.3(3) . . . ? C2 N2 C4 58.5(3) . . . ? C2 N2 C6 123.5(2) . . . ? C2 N2 C6 123.5(2) . . . ? C2 N2 C9 34.5(3) . . . ? C2 N2 H1 20.1 . . . no C2 N2 H2 138.2 . . . no C2 N2 H2 138.2 . . . no C2 N2 H4 20.8 . . . no C2 N2 H5 48.1 . . . no C2 N2 H5 48.1 . . . no C2 N2 H7 64.2 . . . no C2 N2 H7 64.2 . . . no C3 N2 C4 29.2(1) . . . ? C3 N2 C6 130.67(9) . . . ? C3 N2 C6 130.67(9) . . . ? C3 N2 C9 63.8(2) . . . ? C3 N2 H1 9.2 . . . no C3 N2 H2 141.4 . . . no C3 N2 H2 141.4 . . . no C3 N2 H4 50.1 . . . no C3 N2 H5 75.6 . . . no C3 N2 H5 75.6 . . . no C3 N2 H7 67.7 . . . no C3 N2 H7 67.7 . . . no C4 N2 C6 125.79(10) . . . ? C4 N2 C6 125.79(10) . . . ? C4 N2 C9 93.0(2) . . . ? C4 N2 H1 38.4 . . . no C4 N2 H2 128.2 . . . no C4 N2 H2 128.2 . . . no C4 N2 H4 79.3 . . . no C4 N2 H5 103.5 . . . no C4 N2 H5 103.5 . . . no C4 N2 H7 77.0 . . . no C4 N2 H7 77.0 . . . no C6 N2 C6 98.5(2) 3_755 3_755 3_755 ? C6 N2 C9 104.96(13) 3_755 3_755 3_755 ? C6 N2 H1 129.7 3_755 3_755 3_755 no C6 N2 H2 14.6 3_755 3_755 3_755 no C6 N2 H2 87.6 3_755 3_755 3_755 no C6 N2 H4 113.1 3_755 3_755 3_755 no C6 N2 H5 84.7 3_755 3_755 3_755 no C6 N2 H5 110.9 3_755 3_755 3_755 no C6 N2 H7 157.2 3_755 3_755 3_755 no C6 N2 H7 63.7 3_755 3_755 3_755 no C6 N2 C9 104.96(13) 5_755 5_755 5_755 ? C6 N2 H1 129.7 5_755 5_755 5_755 no C6 N2 H2 87.6 5_755 5_755 5_755 no C6 N2 H2 14.6 5_755 5_755 5_755 no C6 N2 H4 113.1 5_755 5_755 5_755 no C6 N2 H5 110.9 5_755 5_755 5_755 no C6 N2 H5 84.7 5_755 5_755 5_755 no C6 N2 H7 63.7 5_755 5_755 5_755 no C6 N2 H7 157.2 5_755 5_755 5_755 no C9 N2 H1 54.7 . . . no C9 N2 H2 117.5 . . . no C9 N2 H2 117.5 . . . no C9 N2 H4 13.7 . . . no C9 N2 H5 20.4 . . . no C9 N2 H5 20.4 . . . no C9 N2 H7 68.9 . . . no C9 N2 H7 68.9 . . . no H1 N2 H2 142.4 . . . no H1 N2 H2 142.4 . . . no H1 N2 H4 41.0 . . . no H1 N2 H5 66.9 . . . no H1 N2 H5 66.9 . . . no H1 N2 H7 65.9 . . . no H1 N2 H7 65.9 . . . no H2 N2 H2 75.3 3_755 3_755 3_755 no H2 N2 H4 126.9 3_755 3_755 3_755 no H2 N2 H5 97.7 3_755 3_755 3_755 no H2 N2 H5 119.7 3_755 3_755 3_755 no H2 N2 H7 150.9 3_755 3_755 3_755 no H2 N2 H7 76.9 3_755 3_755 3_755 no H2 N2 H4 126.9 5_755 5_755 5_755 no H2 N2 H5 119.7 5_755 5_755 5_755 no H2 N2 H5 97.7 5_755 5_755 5_755 no H2 N2 H7 76.9 5_755 5_755 5_755 no H2 N2 H7 150.9 5_755 5_755 5_755 no H4 N2 H5 29.8 . . . no H4 N2 H5 29.8 . . . no H4 N2 H7 65.9 . . . no H4 N2 H7 65.9 . . . no H5 N2 H5 34.4 . . . no H5 N2 H7 88.5 . . . no H5 N2 H7 56.0 . . . no H5 N2 H7 56.0 7 7 7 no H5 N2 H7 88.5 7 7 7 no H7 N2 H7 128.3 3_645 3_645 3_645 no O1 C1 N1 117.4(4) . . . ? O1 C1 N2 123.0(4) . . . ? O1 C1 C2 152.8(4) . . . ? O1 C1 C3 176.4(4) . . . ? O1 C1 C4 146.7(4) . . . ? O1 C1 C5 86.0(3) . . . ? O1 C1 C6 79.6(3) . . . ? O1 C1 C6 79.6(3) . . . ? O1 C1 H1 17.3 . . . no O1 C1 H2 84.2 . . . no O1 C1 H2 84.2 . . . no O1 C1 H2 64.4 . . . no O1 C1 H2 64.4 . . . no N1 C1 N2 119.5(4) . . . ? N1 C1 C2 89.7(3) . . . ? N1 C1 C3 59.0(2) . . . ? N1 C1 C4 29.2(2) . . . ? N1 C1 C5 31.5(2) . . . ? N1 C1 C6 43.3(2) . . . ? N1 C1 C6 43.3(2) . . . ? N1 C1 H1 134.8 . . . no N1 C1 H2 49.7 . . . no N1 C1 H2 49.7 . . . no N1 C1 H2 144.5 . . . no N1 C1 H2 144.5 . . . no N2 C1 C2 29.8(2) . . . ? N2 C1 C3 60.6(3) . . . ? N2 C1 C4 90.3(3) . . . ? N2 C1 C5 151.0(4) . . . ? N2 C1 C6 149.9(2) . . . ? N2 C1 C6 149.9(2) . . . ? N2 C1 H1 105.7 . . . no N2 C1 H2 135.3 . . . no N2 C1 H2 135.3 . . . no N2 C1 H2 69.7 . . . no N2 C1 H2 69.7 . . . no C2 C1 C3 30.8(2) . . . ? C2 C1 C4 60.5(2) . . . ? C2 C1 C5 121.2(3) . . . ? C2 C1 C6 125.3(2) . . . ? C2 C1 C6 125.3(2) . . . ? C2 C1 H1 135.5 . . . no C2 C1 H2 116.5 . . . no C2 C1 H2 116.5 . . . no C2 C1 H2 93.9 . . . no C2 C1 H2 93.9 . . . no C3 C1 C4 29.7(2) . . . ? C3 C1 C5 90.4(2) . . . ? C3 C1 C6 97.1(2) . . . ? C3 C1 C6 97.1(2) . . . ? C3 C1 H1 166.3 . . . no C3 C1 H2 93.0 . . . no C3 C1 H2 93.0 . . . no C3 C1 H2 118.3 . . . no C3 C1 H2 118.3 . . . no C4 C1 C5 60.7(2) . . . ? C4 C1 C6 69.4(2) . . . ? C4 C1 C6 69.4(2) . . . ? C4 C1 H1 164.0 . . . no C4 C1 H2 69.8 . . . no C4 C1 H2 69.8 . . . no C4 C1 H2 137.8 . . . no C4 C1 H2 137.8 . . . no C5 C1 C6 22.38(10) . . . ? C5 C1 C6 22.38(10) . . . ? C5 C1 H1 103.3 . . . no C5 C1 H2 38.1 . . . no C5 C1 H2 38.1 . . . no C5 C1 H2 131.4 . . . no C5 C1 H2 131.4 . . . no C6 C1 C6 42.5(2) . . . ? C6 C1 H1 95.7 . . . no C6 C1 H2 17.1 . . . no C6 C1 H2 59.4 . . . no C6 C1 H2 139.9 . . . no C6 C1 H2 110.3 . . . no C6 C1 H1 95.7 7 7 7 no C6 C1 H2 59.4 7 7 7 no C6 C1 H2 17.1 7 7 7 no C6 C1 H2 110.3 7 7 7 no C6 C1 H2 139.9 7 7 7 no H1 C1 H2 97.8 1_655 1_655 1_655 no H1 C1 H2 97.8 1_655 1_655 1_655 no H1 C1 H2 51.8 1_655 1_655 1_655 no H1 C1 H2 51.8 1_655 1_655 1_655 no H2 C1 H2 76.0 . . . no H2 C1 H2 148.6 . . . no H2 C1 H2 98.2 . . . no H2 C1 H2 98.2 7 7 7 no H2 C1 H2 148.6 7 7 7 no H2 C1 H2 70.5 3_755 3_755 3_755 no O1 C2 N1 41.06(11) . . . ? O1 C2 N2 22.0(2) . . . ? O1 C2 C1 9.4(1) . . . ? O1 C2 C3 101.6(3) . . . ? O1 C2 C4 71.6(2) . . . ? O1 C2 C9 138.0(3) . . . ? O1 C2 H1 125.1 . . . no O1 C2 H4 167.7 . . . no O1 C2 H5 122.7 . . . no O1 C2 H5 122.7 . . . no O1 C2 H7 92.4 . . . no O1 C2 H7 92.4 . . . no N1 C2 N2 63.1(3) . . . ? N1 C2 C1 31.6(2) . . . ? N1 C2 C3 60.6(3) . . . ? N1 C2 C4 30.5(1) . . . ? N1 C2 C9 179.1(4) . . . ? N1 C2 H1 84.1 . . . no N1 C2 H4 151.3 . . . no N1 C2 H5 153.9 . . . no N1 C2 H5 153.9 . . . no N1 C2 H7 91.3 . . . no N1 C2 H7 91.3 . . . no N2 C2 C1 31.5(2) . . . ? N2 C2 C3 123.7(4) . . . ? N2 C2 C4 93.6(3) . . . ? N2 C2 C9 116.0(4) . . . ? N2 C2 H1 147.2 . . . no N2 C2 H4 145.6 . . . no N2 C2 H5 102.8 . . . no N2 C2 H5 102.8 . . . no N2 C2 H7 92.5 . . . no N2 C2 H7 92.5 . . . no C1 C2 C3 92.2(3) . . . ? C1 C2 C4 62.1(2) . . . ? C1 C2 C9 147.5(4) . . . ? C1 C2 H1 115.7 . . . no C1 C2 H4 177.1 . . . no C1 C2 H5 131.0 . . . no C1 C2 H5 131.0 . . . no C1 C2 H7 92.3 . . . no C1 C2 H7 92.3 . . . no C3 C2 C4 30.0(2) . . . ? C3 C2 C9 120.4(4) . . . ? C3 C2 H1 23.5 . . . no C3 C2 H4 90.7 . . . no C3 C2 H5 128.5 . . . no C3 C2 H5 128.5 . . . no C3 C2 H7 88.7 . . . no C3 C2 H7 88.7 . . . no C4 C2 C9 150.4(4) . . . ? C4 C2 H1 53.6 . . . no C4 C2 H4 120.8 . . . no C4 C2 H5 151.5 . . . no C4 C2 H5 151.5 . . . no C4 C2 H7 90.0 . . . no C4 C2 H7 90.0 . . . no C9 C2 H1 96.8 . . . no C9 C2 H4 29.6 . . . no C9 C2 H5 25.7 . . . no C9 C2 H5 25.7 . . . no C9 C2 H7 88.7 . . . no C9 C2 H7 88.7 . . . no H1 C2 H4 67.2 . . . no H1 C2 H5 107.4 . . . no H1 C2 H5 107.4 . . . no H1 C2 H7 88.0 . . . no H1 C2 H7 88.0 . . . no H4 C2 H5 46.6 . . . no H4 C2 H5 46.6 . . . no H4 C2 H7 87.8 . . . no H4 C2 H7 87.8 . . . no H5 C2 H5 45.6 . . . no H5 C2 H7 112.0 . . . no H5 C2 H7 66.4 . . . no H5 C2 H7 66.4 7 7 7 no H5 C2 H7 112.0 7 7 7 no H7 C2 H7 174.9 3_645 3_645 3_645 no O1 C3 N1 133.4(2) 1_455 1_455 1_455 ? O1 C3 N2 165.5(2) 1_455 1_455 1_455 ? O1 C3 C1 164.5(2) 1_455 1_455 1_455 ? O1 C3 C2 138.5(3) 1_455 1_455 1_455 ? O1 C3 C4 102.7(3) 1_455 1_455 1_455 ? O1 C3 C9 107.5(2) 1_455 1_455 1_455 ? O1 C3 C10 72.5(2) 1_455 1_455 1_455 ? O1 C3 H1 18.4 1_455 1_455 1_455 no O1 C3 H2 46.2 1_455 1_455 1_455 no O1 C3 H2 46.2 1_455 1_455 1_455 no O1 C3 H4 84.3 1_455 1_455 1_455 no O1 C3 H5 110.6 1_455 1_455 1_455 no O1 C3 H5 110.6 1_455 1_455 1_455 no O1 C3 H6 84.7 1_455 1_455 1_455 no O1 C3 H7 62.2 1_455 1_455 1_455 no O1 C3 H7 62.2 1_455 1_455 1_455 no O1 C3 H7 106.5 1_455 1_455 1_455 no O1 C3 H7 106.5 1_455 1_455 1_455 no N1 C3 N2 61.0(2) . . . ? N1 C3 C1 31.0(1) . . . ? N1 C3 C2 88.1(3) . . . ? N1 C3 C4 30.8(3) . . . ? N1 C3 C9 119.0(2) . . . ? N1 C3 C10 60.9(2) . . . ? N1 C3 H1 151.9 . . . no N1 C3 H2 150.2 . . . no N1 C3 H2 150.2 . . . no N1 C3 H4 142.3 . . . no N1 C3 H5 114.4 . . . no N1 C3 H5 114.4 . . . no N1 C3 H6 48.7 . . . no N1 C3 H7 73.2 . . . no N1 C3 H7 73.2 . . . no N1 C3 H7 91.2 . . . no N1 C3 H7 91.2 . . . no N2 C3 C1 30.0(1) . . . ? N2 C3 C2 27.1(2) . . . ? N2 C3 C4 91.8(3) . . . ? N2 C3 C9 58.0(2) . . . ? N2 C3 C10 122.0(2) . . . ? N2 C3 H1 147.1 . . . no N2 C3 H2 122.3 . . . no N2 C3 H2 122.3 . . . no N2 C3 H4 81.2 . . . no N2 C3 H5 55.5 . . . no N2 C3 H5 55.5 . . . no N2 C3 H6 109.7 . . . no N2 C3 H7 131.4 . . . no N2 C3 H7 131.4 . . . no N2 C3 H7 69.5 . . . no N2 C3 H7 69.5 . . . no C1 C3 C2 57.1(3) . . . ? C1 C3 C4 61.8(3) . . . ? C1 C3 C9 88.0(2) . . . ? C1 C3 C10 91.9(2) . . . ? C1 C3 H1 177.1 . . . no C1 C3 H2 144.2 . . . no C1 C3 H2 144.2 . . . no C1 C3 H4 111.2 . . . no C1 C3 H5 84.4 . . . no C1 C3 H5 84.4 . . . no C1 C3 H6 79.7 . . . no C1 C3 H7 102.9 . . . no C1 C3 H7 102.9 . . . no C1 C3 H7 78.8 . . . no C1 C3 H7 78.8 . . . no C2 C3 C4 118.9(5) . . . ? C2 C3 C9 30.9(3) . . . ? C2 C3 C10 149.0(4) . . . ? C2 C3 H1 120.0 . . . no C2 C3 H2 99.2 . . . no C2 C3 H2 99.2 . . . no C2 C3 H4 54.2 . . . no C2 C3 H5 30.5 . . . no C2 C3 H5 30.5 . . . no C2 C3 H6 136.8 . . . no C2 C3 H7 154.9 . . . no C2 C3 H7 154.9 . . . no C2 C3 H7 65.8 . . . no C2 C3 H7 65.8 . . . no C4 C3 C9 149.8(4) . . . ? C4 C3 C10 30.1(3) . . . ? C4 C3 H1 121.1 . . . no C4 C3 H2 132.7 . . . no C4 C3 H2 132.7 . . . no C4 C3 H4 173.0 . . . no C4 C3 H5 143.3 . . . no C4 C3 H5 143.3 . . . no C4 C3 H6 17.9 . . . no C4 C3 H7 44.2 . . . no C4 C3 H7 44.2 . . . no C4 C3 H7 103.2 . . . no C4 C3 H7 103.2 . . . no C9 C3 C10 180.0(3) . . . ? C9 C3 H1 89.1 . . . no C9 C3 H2 72.1 . . . no C9 C3 H2 72.1 . . . no C9 C3 H4 23.2 . . . no C9 C3 H5 15.1 . . . no C9 C3 H5 15.1 . . . no C9 C3 H6 167.7 . . . no C9 C3 H7 160.2 . . . no C9 C3 H7 160.2 . . . no C9 C3 H7 68.3 . . . no C9 C3 H7 68.3 . . . no C10 C3 H1 91.0 . . . no C10 C3 H2 107.9 . . . no C10 C3 H2 107.9 . . . no C10 C3 H4 156.8 . . . no C10 C3 H5 164.9 . . . no C10 C3 H5 164.9 . . . no C10 C3 H6 12.2 . . . no C10 C3 H7 19.8 . . . no C10 C3 H7 19.8 . . . no C10 C3 H7 111.7 . . . no C10 C3 H7 111.7 . . . no H1 C3 H2 34.2 . . . no H1 C3 H2 34.2 . . . no H1 C3 H4 65.9 . . . no H1 C3 H5 92.8 . . . no H1 C3 H5 92.8 . . . no H1 C3 H6 103.2 . . . no H1 C3 H7 79.8 . . . no H1 C3 H7 79.8 . . . no H1 C3 H7 100.1 . . . no H1 C3 H7 100.1 . . . no H2 C3 H2 57.3 3_655 3_655 3_655 no H2 C3 H4 52.7 3_655 3_655 3_655 no H2 C3 H5 68.7 3_655 3_655 3_655 no H2 C3 H5 83.0 3_655 3_655 3_655 no H2 C3 H6 118.3 3_655 3_655 3_655 no H2 C3 H7 89.8 3_655 3_655 3_655 no H2 C3 H7 105.4 3_655 3_655 3_655 no H2 C3 H7 118.2 3_655 3_655 3_655 no H2 C3 H7 66.3 3_655 3_655 3_655 no H2 C3 H4 52.7 5_655 5_655 5_655 no H2 C3 H5 83.0 5_655 5_655 5_655 no H2 C3 H5 68.7 5_655 5_655 5_655 no H2 C3 H6 118.3 5_655 5_655 5_655 no H2 C3 H7 105.4 5_655 5_655 5_655 no H2 C3 H7 89.8 5_655 5_655 5_655 no H2 C3 H7 66.3 5_655 5_655 5_655 no H2 C3 H7 118.2 5_655 5_655 5_655 no H4 C3 H5 30.5 . . . no H4 C3 H5 30.5 . . . no H4 C3 H6 169.0 . . . no H4 C3 H7 142.1 . . . no H4 C3 H7 142.1 . . . no H4 C3 H7 74.4 . . . no H4 C3 H7 74.4 . . . no H5 C3 H5 29.2 . . . no H5 C3 H6 158.4 . . . no H5 C3 H7 148.2 . . . no H5 C3 H7 172.4 . . . no H5 C3 H7 82.0 . . . no H5 C3 H7 53.2 . . . no H5 C3 H6 158.4 7 7 7 no H5 C3 H7 172.4 7 7 7 no H5 C3 H7 148.2 7 7 7 no H5 C3 H7 53.2 7 7 7 no H5 C3 H7 82.0 7 7 7 no H6 C3 H7 28.5 . . . no H6 C3 H7 28.5 . . . no H6 C3 H7 108.9 . . . no H6 C3 H7 108.9 . . . no H7 C3 H7 32.5 . . . no H7 C3 H7 129.6 . . . no H7 C3 H7 97.3 . . . no H7 C3 H7 97.3 7 7 7 no H7 C3 H7 129.6 7 7 7 no H7 C3 H7 131.4 3_645 3_645 3_645 no O1 C4 N1 19.1(2) . . . ? O1 C4 N2 40.65(12) . . . ? O1 C4 C1 11.2(1) . . . ? O1 C4 C2 68.5(2) . . . ? O1 C4 C3 99.6(3) . . . ? O1 C4 C5 49.0(1) . . . ? O1 C4 C6 57.13(11) . . . ? O1 C4 C6 57.13(11) . . . ? O1 C4 C10 137.3(3) . . . ? O1 C4 H1 123.2 . . . no O1 C4 H2 59.3 . . . no O1 C4 H2 59.3 . . . no O1 C4 H6 110.2 . . . no O1 C4 H7 144.0 . . . no O1 C4 H7 144.0 . . . no N1 C4 N2 59.7(3) . . . ? N1 C4 C1 30.3(2) . . . ? N1 C4 C2 87.6(3) . . . ? N1 C4 C3 118.7(4) . . . ? N1 C4 C5 29.9(2) . . . ? N1 C4 C6 40.4(2) . . . ? N1 C4 C6 40.4(2) . . . ? N1 C4 C10 118.3(4) . . . ? N1 C4 H1 142.3 . . . no N1 C4 H2 47.0 . . . no N1 C4 H2 47.0 . . . no N1 C4 H6 91.1 . . . no N1 C4 H7 128.1 . . . no N1 C4 H7 128.1 . . . no N2 C4 C1 29.5(2) . . . ? N2 C4 C2 27.88(13) . . . ? N2 C4 C3 59.0(3) . . . ? N2 C4 C5 89.7(2) . . . ? N2 C4 C6 94.8(2) . . . ? N2 C4 C6 94.8(2) . . . ? N2 C4 C10 178.0(3) . . . ? N2 C4 H1 82.6 . . . no N2 C4 H2 90.6 . . . no N2 C4 H2 90.6 . . . no N2 C4 H6 150.9 . . . no N2 C4 H7 154.8 . . . no N2 C4 H7 154.8 . . . no C1 C4 C2 57.4(2) . . . ? C1 C4 C3 88.5(3) . . . ? C1 C4 C5 60.2(2) . . . ? C1 C4 C6 67.3(2) . . . ? C1 C4 C6 67.3(2) . . . ? C1 C4 C10 148.5(4) . . . ? C1 C4 H1 112.1 . . . no C1 C4 H2 67.5 . . . no C1 C4 H2 67.5 . . . no C1 C4 H6 121.4 . . . no C1 C4 H7 151.6 . . . no C1 C4 H7 151.6 . . . no C2 C4 C3 31.1(3) . . . ? C2 C4 C5 117.6(2) . . . ? C2 C4 C6 120.6(2) . . . ? C2 C4 C6 120.6(2) . . . ? C2 C4 C10 154.1(3) . . . ? C2 C4 H1 54.7 . . . no C2 C4 H2 112.4 . . . no C2 C4 H2 112.4 . . . no C2 C4 H6 178.8 . . . no C2 C4 H7 135.4 . . . no C2 C4 H7 135.4 . . . no C3 C4 C5 148.7(4) . . . ? C3 C4 C6 147.1(3) . . . ? C3 C4 C6 147.1(3) . . . ? C3 C4 C10 123.0(4) . . . ? C3 C4 H1 23.6 . . . no C3 C4 H2 133.4 . . . no C3 C4 H2 133.4 . . . no C3 C4 H6 150.2 . . . no C3 C4 H7 107.8 . . . no C3 C4 H7 107.8 . . . no C5 C4 C6 21.61(9) . . . ? C5 C4 C6 21.61(9) . . . ? C5 C4 C10 88.3(3) . . . ? C5 C4 H1 172.3 . . . no C5 C4 H2 37.3 . . . no C5 C4 H2 37.3 . . . no C5 C4 H6 61.2 . . . no C5 C4 H7 101.1 . . . no C5 C4 H7 101.1 . . . no C6 C4 C6 41.9(2) . . . ? C6 C4 C10 83.4(2) . . . ? C6 C4 H1 158.9 . . . no C6 C4 H2 16.8 . . . no C6 C4 H2 58.4 . . . no C6 C4 H6 58.3 . . . no C6 C4 H7 103.6 . . . no C6 C4 H7 87.8 . . . no C6 C4 C10 83.4(2) 7 7 7 ? C6 C4 H1 158.9 7 7 7 no C6 C4 H2 58.4 7 7 7 no C6 C4 H2 16.8 7 7 7 no C6 C4 H6 58.3 7 7 7 no C6 C4 H7 87.8 7 7 7 no C6 C4 H7 103.6 7 7 7 no C10 C4 H1 99.4 . . . no C10 C4 H2 87.8 . . . no C10 C4 H2 87.8 . . . no C10 C4 H6 27.1 . . . no C10 C4 H7 26.1 . . . no C10 C4 H7 26.1 . . . no H1 C4 H2 142.2 . . . no H1 C4 H2 142.2 . . . no H1 C4 H6 126.5 . . . no H1 C4 H7 86.1 . . . no H1 C4 H7 86.1 . . . no H2 C4 H2 74.6 . . . no H2 C4 H6 66.7 . . . no H2 C4 H7 111.8 . . . no H2 C4 H7 84.7 . . . no H2 C4 H6 66.7 7 7 7 no H2 C4 H7 84.7 7 7 7 no H2 C4 H7 111.8 7 7 7 no H6 C4 H7 45.6 . . . no H6 C4 H7 45.6 . . . no H7 C4 H7 45.0 . . . no F1 C5 F1 72.8(3) . . . ? F1 C5 O1 114.0(2) . . . ? F1 C5 N1 143.59(12) . . . ? F1 C5 C1 133.1(2) . . . ? F1 C5 C4 135.7(2) . . . ? F1 C5 C6 23.7(3) . . . ? F1 C5 C6 96.5(3) . . . ? F1 C5 C7 6.3(3) . . . ? F1 C5 C7 66.5(2) . . . ? F1 C5 C8 36.40(12) . . . ? F1 C5 C10 114.3(2) . . . ? F1 C5 H2 47.9 . . . no F1 C5 H2 120.6 . . . no F1 C5 H3 64.1 . . . no F1 C5 H6 100.2 . . . no F1 C5 H7 121.8 . . . no F1 C5 H7 105.2 . . . no F1 C5 O1 114.0(2) 7 7 7 ? F1 C5 N1 143.59(12) 7 7 7 ? F1 C5 C1 133.1(2) 7 7 7 ? F1 C5 C4 135.7(2) 7 7 7 ? F1 C5 C6 96.5(3) 7 7 7 ? F1 C5 C6 23.7(3) 7 7 7 ? F1 C5 C7 66.5(2) 7 7 7 ? F1 C5 C7 6.3(3) 7 7 7 ? F1 C5 C8 36.40(12) 7 7 7 ? F1 C5 C10 114.3(2) 7 7 7 ? F1 C5 H2 120.6 7 7 7 no F1 C5 H2 47.9 7 7 7 no F1 C5 H3 64.1 7 7 7 no F1 C5 H6 100.2 7 7 7 no F1 C5 H7 105.2 7 7 7 no F1 C5 H7 121.8 7 7 7 no O1 C5 N1 58.5(2) . . . ? O1 C5 C1 27.7(2) . . . ? O1 C5 C4 86.8(2) . . . ? O1 C5 C6 103.8(3) . . . ? O1 C5 C6 103.8(3) . . . ? O1 C5 C7 115.6(2) . . . ? O1 C5 C7 115.6(2) . . . ? O1 C5 C8 119.8(2) . . . ? O1 C5 C10 118.9(2) . . . ? O1 C5 H2 91.7 . . . no O1 C5 H2 91.7 . . . no O1 C5 H3 177.5 . . . no O1 C5 H6 136.9 . . . no O1 C5 H7 118.7 . . . no O1 C5 H7 118.7 . . . no N1 C5 C1 30.8(2) . . . ? N1 C5 C4 28.3(2) . . . ? N1 C5 C6 119.9(3) . . . ? N1 C5 C6 119.9(3) . . . ? N1 C5 C7 149.9(2) . . . ? N1 C5 C7 149.9(2) . . . ? N1 C5 C8 178.3(3) . . . ? N1 C5 C10 60.4(2) . . . ? N1 C5 H2 95.7 . . . no N1 C5 H2 95.7 . . . no N1 C5 H3 124.0 . . . no N1 C5 H6 78.5 . . . no N1 C5 H7 61.8 . . . no N1 C5 H7 61.8 . . . no C1 C5 C4 59.1(2) . . . ? C1 C5 C6 114.5(3) . . . ? C1 C5 C6 114.5(3) . . . ? C1 C5 C7 136.9(2) . . . ? C1 C5 C7 136.9(2) . . . ? C1 C5 C8 147.5(3) . . . ? C1 C5 C10 91.2(2) . . . ? C1 C5 H2 94.1 . . . no C1 C5 H2 94.1 . . . no C1 C5 H3 154.8 . . . no C1 C5 H6 109.2 . . . no C1 C5 H7 91.7 . . . no C1 C5 H7 91.7 . . . no C4 C5 C6 116.8(3) . . . ? C4 C5 C6 116.8(3) . . . ? C4 C5 C7 140.6(2) . . . ? C4 C5 C7 140.6(2) . . . ? C4 C5 C8 153.4(2) . . . ? C4 C5 C10 32.1(1) . . . ? C4 C5 H2 95.8 . . . no C4 C5 H2 95.8 . . . no C4 C5 H3 95.7 . . . no C4 C5 H6 50.2 . . . no C4 C5 H7 34.9 . . . no C4 C5 H7 34.9 . . . no C6 C5 C6 120.2(5) . . . ? C6 C5 C7 30.0(3) . . . ? C6 C5 C7 90.2(4) . . . ? C6 C5 C8 60.1(3) . . . ? C6 C5 C10 105.5(3) . . . ? C6 C5 H2 24.2 . . . no C6 C5 H2 144.3 . . . no C6 C5 H3 75.1 . . . no C6 C5 H6 97.1 . . . no C6 C5 H7 116.7 . . . no C6 C5 H7 93.7 . . . no C6 C5 C7 90.2(4) 7 7 7 ? C6 C5 C7 30.0(3) 7 7 7 ? C6 C5 C8 60.1(3) 7 7 7 ? C6 C5 C10 105.5(3) 7 7 7 ? C6 C5 H2 144.3 7 7 7 no C6 C5 H2 24.2 7 7 7 no C6 C5 H3 75.1 7 7 7 no C6 C5 H6 97.1 7 7 7 no C6 C5 H7 93.7 7 7 7 no C6 C5 H7 116.7 7 7 7 no C7 C5 C7 60.2(4) . . . ? C7 C5 C8 30.1(2) . . . ? C7 C5 C10 116.6(2) . . . ? C7 C5 H2 54.2 . . . no C7 C5 H2 114.3 . . . no C7 C5 H3 62.4 . . . no C7 C5 H6 101.3 . . . no C7 C5 H7 122.8 . . . no C7 C5 H7 108.5 . . . no C7 C5 C8 30.1(2) 7 7 7 ? C7 C5 C10 116.6(2) 7 7 7 ? C7 C5 H2 114.3 7 7 7 no C7 C5 H2 54.2 7 7 7 no C7 C5 H3 62.4 7 7 7 no C7 C5 H6 101.3 7 7 7 no C7 C5 H7 108.5 7 7 7 no C7 C5 H7 122.8 7 7 7 no C8 C5 C10 121.3(2) . . . ? C8 C5 H2 84.2 . . . no C8 C5 H2 84.2 . . . no C8 C5 H3 57.7 . . . no C8 C5 H6 103.3 . . . no C8 C5 H7 119.9 . . . no C8 C5 H7 119.9 . . . no C10 C5 H2 94.2 . . . no C10 C5 H2 94.2 . . . no C10 C5 H3 63.6 . . . no C10 C5 H6 18.1 . . . no C10 C5 H7 12.9 . . . no C10 C5 H7 12.9 . . . no H2 C5 H2 168.2 . . . no H2 C5 H3 88.1 . . . no H2 C5 H6 92.7 . . . no H2 C5 H7 107.0 . . . no H2 C5 H7 81.3 . . . no H2 C5 H3 88.1 7 7 7 no H2 C5 H6 92.7 7 7 7 no H2 C5 H7 81.3 7 7 7 no H2 C5 H7 107.0 7 7 7 no H3 C5 H6 45.5 2_455 2_455 2_455 no H3 C5 H7 63.7 2_455 2_455 2_455 no H3 C5 H7 63.7 2_455 2_455 2_455 no H6 C5 H7 21.6 . . . no H6 C5 H7 21.6 . . . no H7 C5 H7 25.7 . . . no F1 C6 O1 135.9(2) . . . ? F1 C6 O1 105.8(2) . . . ? F1 C6 N1 173.7(3) . . . ? F1 C6 N2 73.5(2) . . . ? F1 C6 C1 157.5(2) . . . ? F1 C6 C4 159.3(2) . . . ? F1 C6 C5 142.7(4) . . . ? F1 C6 C6 112.9(2) . . . ? F1 C6 C7 22.6(5) . . . ? F1 C6 C7 82.8(2) . . . ? F1 C6 C8 52.5(2) . . . ? F1 C6 C10 133.9(2) . . . ? F1 C6 H2 96.5 . . . no F1 C6 H2 121.3 . . . no F1 C6 H3 44.1 . . . no F1 C6 H3 78.0 . . . no F1 C6 H4 83.0 . . . no F1 C6 H6 122.9 . . . no F1 C6 H7 81.9 . . . no O1 C6 O1 69.04(8) . . . ? O1 C6 N1 43.96(11) . . . ? O1 C6 N2 79.38(10) . . . ? O1 C6 C1 21.92(11) . . . ? O1 C6 C4 64.78(11) . . . ? O1 C6 C5 52.3(2) . . . ? O1 C6 C6 68.82(9) . . . ? O1 C6 C7 128.6(3) . . . ? O1 C6 C7 89.9(2) . . . ? O1 C6 C8 111.0(2) . . . ? O1 C6 C10 89.49(13) . . . ? O1 C6 H2 89.4 . . . no O1 C6 H2 62.9 . . . no O1 C6 H3 115.8 . . . no O1 C6 H3 134.9 . . . no O1 C6 H4 127.1 . . . no O1 C6 H6 98.6 . . . no O1 C6 H7 54.0 . . . no O1 C6 N1 80.15(12) 3_745 3_745 3_745 ? O1 C6 N2 38.54(9) 3_745 3_745 3_745 ? O1 C6 C1 67.54(9) 3_745 3_745 3_745 ? O1 C6 C4 82.22(11) 3_745 3_745 3_745 ? O1 C6 C5 109.4(3) 3_745 3_745 3_745 ? O1 C6 C6 136.03(8) 3_745 3_745 3_745 ? O1 C6 C7 126.3(4) 3_745 3_745 3_745 ? O1 C6 C7 157.2(2) 3_745 3_745 3_745 ? O1 C6 C8 150.7(2) 3_745 3_745 3_745 ? O1 C6 C10 97.65(12) 3_745 3_745 3_745 ? O1 C6 H2 21.6 3_745 3_745 3_745 no O1 C6 H2 128.4 3_745 3_745 3_745 no O1 C6 H3 144.0 3_745 3_745 3_745 no O1 C6 H3 140.3 3_745 3_745 3_745 no O1 C6 H4 65.8 3_745 3_745 3_745 no O1 C6 H6 109.8 3_745 3_745 3_745 no O1 C6 H7 82.0 3_745 3_745 3_745 no N1 C6 N2 111.2(1) . . . ? N1 C6 C1 23.52(12) . . . ? N1 C6 C4 21.46(11) . . . ? N1 C6 C5 31.0(2) . . . ? N1 C6 C6 60.89(12) . . . ? N1 C6 C7 151.2(5) . . . ? N1 C6 C7 90.9(2) . . . ? N1 C6 C8 121.3(2) . . . ? N1 C6 C10 45.53(13) . . . ? N1 C6 H2 89.8 . . . no N1 C6 H2 52.5 . . . no N1 C6 H3 129.7 . . . no N1 C6 H3 98.8 . . . no N1 C6 H4 101.5 . . . no N1 C6 H6 55.4 . . . no N1 C6 H7 97.1 . . . no N2 C6 C1 90.85(11) 3_745 3_745 3_745 ? N2 C6 C4 119.4(1) 3_745 3_745 3_745 ? N2 C6 C5 131.6(3) 3_745 3_745 3_745 ? N2 C6 C6 139.27(9) 3_745 3_745 3_745 ? N2 C6 C7 90.2(4) 3_745 3_745 3_745 ? N2 C6 C7 131.3(2) 3_745 3_745 3_745 ? N2 C6 C8 112.2(2) 3_745 3_745 3_745 ? N2 C6 C10 135.9(2) 3_745 3_745 3_745 ? N2 C6 H2 46.9 3_745 3_745 3_745 no N2 C6 H2 138.0 3_745 3_745 3_745 no N2 C6 H3 105.6 3_745 3_745 3_745 no N2 C6 H3 145.7 3_745 3_745 3_745 no N2 C6 H4 82.1 3_745 3_745 3_745 no N2 C6 H6 147.1 3_745 3_745 3_745 no N2 C6 H7 57.0 3_745 3_745 3_745 no C1 C6 C4 43.25(12) . . . ? C1 C6 C5 43.1(2) . . . ? C1 C6 C6 68.73(10) . . . ? C1 C6 C7 148.1(4) . . . ? C1 C6 C7 96.3(2) . . . ? C1 C6 C8 123.7(2) . . . ? C1 C6 C10 68.5(1) . . . ? C1 C6 H2 83.7 . . . no C1 C6 H2 60.9 . . . no C1 C6 H3 130.6 . . . no C1 C6 H3 121.4 . . . no C1 C6 H4 111.3 . . . no C1 C6 H6 78.9 . . . no C1 C6 H7 75.9 . . . no C4 C6 C5 41.6(2) . . . ? C4 C6 C6 69.05(9) . . . ? C4 C6 C7 150.2(4) . . . ? C4 C6 C7 97.1(2) . . . ? C4 C6 C8 125.4(2) . . . ? C4 C6 C10 25.67(11) . . . ? C4 C6 H2 84.1 . . . no C4 C6 H2 61.5 . . . no C4 C6 H3 133.2 . . . no C4 C6 H3 83.8 . . . no C4 C6 H4 83.0 . . . no C4 C6 H6 37.6 . . . no C4 C6 H7 118.5 . . . no C5 C6 C6 29.9(3) . . . ? C5 C6 C7 120.2(6) . . . ? C5 C6 C7 60.0(3) . . . ? C5 C6 C8 90.3(3) . . . ? C5 C6 C10 52.2(2) . . . ? C5 C6 H2 120.8 . . . no C5 C6 H2 21.5 . . . no C5 C6 H3 98.7 . . . no C5 C6 H3 82.7 . . . no C5 C6 H4 122.5 . . . no C5 C6 H6 54.3 . . . no C5 C6 H7 91.1 . . . no C6 C6 C7 90.3(4) 7 7 7 ? C6 C6 C7 30.1(2) 7 7 7 ? C6 C6 C8 60.4(1) 7 7 7 ? C6 C6 C10 70.11(9) 7 7 7 ? C6 C6 H2 150.6 7 7 7 no C6 C6 H2 8.4 7 7 7 no C6 C6 H3 68.8 7 7 7 no C6 C6 H3 70.1 7 7 7 no C6 C6 H4 137.6 7 7 7 no C6 C6 H6 65.3 7 7 7 no C6 C6 H7 83.3 7 7 7 no C7 C6 C7 60.2(5) . . . ? C7 C6 C8 29.9(5) . . . ? C7 C6 C10 127.9(3) . . . ? C7 C6 H2 119.0 . . . no C7 C6 H2 98.7 . . . no C7 C6 H3 21.5 . . . no C7 C6 H3 68.8 . . . no C7 C6 H4 100.4 . . . no C7 C6 H6 114.8 . . . no C7 C6 H7 78.1 . . . no C7 C6 C8 30.34(13) 7 7 7 ? C7 C6 C10 90.7(2) 7 7 7 ? C7 C6 H2 178.2 7 7 7 no C7 C6 H2 38.5 7 7 7 no C7 C6 H3 38.8 7 7 7 no C7 C6 H3 61.5 7 7 7 no C7 C6 H4 137.0 7 7 7 no C7 C6 H6 81.2 7 7 7 no C7 C6 H7 78.2 7 7 7 no C8 C6 C10 111.6(2) . . . ? C8 C6 H2 148.9 . . . no C8 C6 H2 68.8 . . . no C8 C6 H3 8.4 . . . no C8 C6 H3 61.4 . . . no C8 C6 H4 121.9 . . . no C8 C6 H6 99.3 . . . no C8 C6 H7 76.0 . . . no C10 C6 H2 91.0 . . . no C10 C6 H2 65.2 . . . no C10 C6 H3 117.5 . . . no C10 C6 H3 59.3 . . . no C10 C6 H4 71.1 . . . no C10 C6 H6 13.2 . . . no C10 C6 H7 141.3 . . . no H2 C6 H2 142.2 . . . no H2 C6 H3 140.4 . . . no H2 C6 H3 120.0 . . . no H2 C6 H4 44.4 . . . no H2 C6 H6 100.6 . . . no H2 C6 H7 100.0 . . . no H2 C6 H3 77.2 7 7 7 no H2 C6 H3 74.0 7 7 7 no H2 C6 H4 135.2 7 7 7 no H2 C6 H6 62.1 7 7 7 no H2 C6 H7 84.7 7 7 7 no H3 C6 H3 63.6 . . . no H3 C6 H4 116.8 . . . no H3 C6 H6 104.7 . . . no H3 C6 H7 75.3 . . . no H3 C6 H4 75.8 2_455 2_455 2_455 no H3 C6 H6 46.4 2_455 2_455 2_455 no H3 C6 H7 136.7 2_455 2_455 2_455 no H4 C6 H6 73.0 3_645 3_645 3_645 no H4 C6 H7 138.9 3_645 3_645 3_645 no H6 C6 H7 145.3 . . . no F1 C7 F1 125.5(6) . . . ? F1 C7 C5 161.1(7) . . . ? F1 C7 C6 131.3(9) . . . ? F1 C7 C6 169.0(6) . . . ? F1 C7 C7 138.9(5) . . . ? F1 C7 C8 108.2(4) . . . ? F1 C7 H2 106.6 . . . no F1 C7 H3 84.4 . . . no F1 C7 H3 106.7 . . . no F1 C7 H5 33.2 . . . no F1 C7 H5 54.7 . . . no F1 C7 H6 134.7 . . . no F1 C7 H7 102.7 . . . no F1 C7 C5 73.4(2) 7 7 7 ? F1 C7 C6 103.2(5) 7 7 7 ? F1 C7 C6 43.5(2) 7 7 7 ? F1 C7 C7 13.47(11) 7 7 7 ? F1 C7 C8 17.3(4) 7 7 7 ? F1 C7 H2 127.9 7 7 7 no F1 C7 H3 41.2 7 7 7 no F1 C7 H3 69.4 7 7 7 no F1 C7 H5 109.3 7 7 7 no F1 C7 H5 115.8 7 7 7 no F1 C7 H6 80.9 7 7 7 no F1 C7 H7 86.0 7 7 7 no C5 C7 C6 29.8(3) . . . ? C5 C7 C6 29.85(13) . . . ? C5 C7 C7 59.9(2) . . . ? C5 C7 C8 90.7(6) . . . ? C5 C7 H2 54.6 . . . no C5 C7 H3 114.5 . . . no C5 C7 H3 77.2 . . . no C5 C7 H5 147.3 . . . no C5 C7 H5 121.7 . . . no C5 C7 H6 38.7 . . . no C5 C7 H7 78.0 . . . no C6 C7 C6 59.6(4) . . . ? C6 C7 C7 89.7(4) . . . ? C6 C7 C8 120.5(8) . . . ? C6 C7 H2 24.8 . . . no C6 C7 H3 144.3 . . . no C6 C7 H3 88.0 . . . no C6 C7 H5 133.4 . . . no C6 C7 H5 107.6 . . . no C6 C7 H6 45.1 . . . no C6 C7 H7 79.4 . . . no C6 C7 C7 30.1(2) 7 7 7 ? C6 C7 C8 60.8(5) 7 7 7 ? C6 C7 H2 84.4 7 7 7 no C6 C7 H3 84.7 7 7 7 no C6 C7 H3 70.5 7 7 7 no C6 C7 H5 141.3 7 7 7 no C6 C7 H5 126.7 7 7 7 no C6 C7 H6 50.5 7 7 7 no C6 C7 H7 78.8 7 7 7 no C7 C7 C8 30.8(4) 7 7 7 ? C7 C7 H2 114.5 7 7 7 no C7 C7 H3 54.6 7 7 7 no C7 C7 H3 68.5 7 7 7 no C7 C7 H5 120.4 7 7 7 no C7 C7 H5 121.1 7 7 7 no C7 C7 H6 70.8 7 7 7 no C7 C7 H7 83.2 7 7 7 no C8 C7 H2 145.2 . . . no C8 C7 H3 23.9 . . . no C8 C7 H3 73.2 . . . no C8 C7 H5 95.1 . . . no C8 C7 H5 106.4 . . . no C8 C7 H6 94.9 . . . no C8 C7 H7 89.0 . . . no H2 C7 H3 168.8 . . . no H2 C7 H3 97.8 . . . no H2 C7 H5 114.9 . . . no H2 C7 H5 92.7 . . . no H2 C7 H6 60.2 . . . no H2 C7 H7 82.5 . . . no H3 C7 H3 81.0 . . . no H3 C7 H5 75.6 . . . no H3 C7 H5 91.7 . . . no H3 C7 H6 113.8 . . . no H3 C7 H7 92.8 . . . no H3 C7 H5 73.8 2_455 2_455 2_455 no H3 C7 H5 160.9 2_455 2_455 2_455 no H3 C7 H6 43.2 2_455 2_455 2_455 no H3 C7 H7 149.1 2_455 2_455 2_455 no H5 C7 H5 87.4 6_645 6_645 6_645 no H5 C7 H6 108.6 6_645 6_645 6_645 no H5 C7 H7 134.2 6_645 6_645 6_645 no H5 C7 H6 152.3 3_745 3_745 3_745 no H5 C7 H7 48.2 3_745 3_745 3_745 no H6 C7 H7 116.6 . . . no F1 C8 F1 175.5(6) . . . ? F1 C8 C5 92.1(3) . . . ? F1 C8 C6 62.5(2) . . . ? F1 C8 C6 121.7(4) . . . ? F1 C8 C7 32.9(2) . . . ? F1 C8 C7 151.3(7) . . . ? F1 C8 H2 53.7 . . . no F1 C8 H2 130.6 . . . no F1 C8 H3 87.9 . . . no F1 C8 H3 89.8 . . . no F1 C8 H6 87.8 . . . no F1 C8 C5 92.1(3) 7 7 7 ? F1 C8 C6 121.7(4) 7 7 7 ? F1 C8 C6 62.5(2) 7 7 7 ? F1 C8 C7 151.3(7) 7 7 7 ? F1 C8 C7 32.9(2) 7 7 7 ? F1 C8 H2 130.6 7 7 7 no F1 C8 H2 53.7 7 7 7 no F1 C8 H3 87.9 7 7 7 no F1 C8 H3 89.8 7 7 7 no F1 C8 H6 87.8 7 7 7 no C5 C8 C6 29.6(1) . . . ? C5 C8 C6 29.6(1) . . . ? C5 C8 C7 59.2(4) . . . ? C5 C8 C7 59.2(4) . . . ? C5 C8 H2 38.5 . . . no C5 C8 H2 38.5 . . . no C5 C8 H3 177.7 . . . no C5 C8 H3 74.2 . . . no C5 C8 H6 154.3 . . . no C6 C8 C6 59.2(3) . . . ? C6 C8 C7 29.6(4) . . . ? C6 C8 C7 88.8(5) . . . ? C6 C8 H2 8.9 . . . no C6 C8 H2 68.1 . . . no C6 C8 H3 150.3 . . . no C6 C8 H3 76.6 . . . no C6 C8 H6 141.8 . . . no C6 C8 C7 88.8(5) 7 7 7 ? C6 C8 C7 29.6(4) 7 7 7 ? C6 C8 H2 68.1 7 7 7 no C6 C8 H2 8.9 7 7 7 no C6 C8 H3 150.3 7 7 7 no C6 C8 H3 76.6 7 7 7 no C6 C8 H6 141.8 7 7 7 no C7 C8 C7 118.4(8) . . . ? C7 C8 H2 20.8 . . . no C7 C8 H2 97.7 . . . no C7 C8 H3 120.8 . . . no C7 C8 H3 81.8 . . . no C7 C8 H6 117.4 . . . no C7 C8 H2 97.7 7 7 7 no C7 C8 H2 20.8 7 7 7 no C7 C8 H3 120.8 7 7 7 no C7 C8 H3 81.8 7 7 7 no C7 C8 H6 117.4 7 7 7 no H2 C8 H2 76.9 . . . no H2 C8 H3 141.4 . . . no H2 C8 H3 78.5 . . . no H2 C8 H6 135.4 . . . no H2 C8 H3 141.4 7 7 7 no H2 C8 H3 78.5 7 7 7 no H2 C8 H6 135.4 7 7 7 no H3 C8 H3 108.1 . . . no H3 C8 H6 27.9 . . . no H3 C8 H6 80.2 2_455 2_455 2_455 no F1 C9 F1 61.9(3) 4_654 4_654 4_654 ? F1 C9 F1 94.7(2) 4_654 4_654 4_654 ? F1 C9 F1 66.97(12) 4_654 4_654 4_654 ? F1 C9 N2 134.2(2) 4_654 4_654 4_654 ? F1 C9 C2 148.5(1) 4_654 4_654 4_654 ? F1 C9 C3 142.4(2) 4_654 4_654 4_654 ? F1 C9 H1 128.7 4_654 4_654 4_654 no F1 C9 H4 84.5 4_654 4_654 4_654 no F1 C9 H5 97.1 4_654 4_654 4_654 no F1 C9 H5 41.6 4_654 4_654 4_654 no F1 C9 H7 85.0 4_654 4_654 4_654 no F1 C9 H7 146.8 4_654 4_654 4_654 no F1 C9 F1 66.97(12) 6_654 6_654 6_654 ? F1 C9 F1 94.7(2) 6_654 6_654 6_654 ? F1 C9 N2 134.2(2) 6_654 6_654 6_654 ? F1 C9 C2 148.5(1) 6_654 6_654 6_654 ? F1 C9 C3 142.4(2) 6_654 6_654 6_654 ? F1 C9 H1 128.7 6_654 6_654 6_654 no F1 C9 H4 84.5 6_654 6_654 6_654 no F1 C9 H5 41.6 6_654 6_654 6_654 no F1 C9 H5 97.1 6_654 6_654 6_654 no F1 C9 H7 146.8 6_654 6_654 6_654 no F1 C9 H7 85.0 6_654 6_654 6_654 no F1 C9 F1 54.8(2) 3_755 3_755 3_755 ? F1 C9 N2 68.9(2) 3_755 3_755 3_755 ? F1 C9 C2 95.0(3) 3_755 3_755 3_755 ? F1 C9 C3 120.0(2) 3_755 3_755 3_755 ? F1 C9 H1 136.6 3_755 3_755 3_755 no F1 C9 H4 147.5 3_755 3_755 3_755 no F1 C9 H5 37.7 3_755 3_755 3_755 no F1 C9 H5 89.4 3_755 3_755 3_755 no F1 C9 H7 118.8 3_755 3_755 3_755 no F1 C9 H7 69.8 3_755 3_755 3_755 no F1 C9 N2 68.9(2) 5_755 5_755 5_755 ? F1 C9 C2 95.0(3) 5_755 5_755 5_755 ? F1 C9 C3 120.0(2) 5_755 5_755 5_755 ? F1 C9 H1 136.6 5_755 5_755 5_755 no F1 C9 H4 147.5 5_755 5_755 5_755 no F1 C9 H5 89.4 5_755 5_755 5_755 no F1 C9 H5 37.7 5_755 5_755 5_755 no F1 C9 H7 69.8 5_755 5_755 5_755 no F1 C9 H7 118.8 5_755 5_755 5_755 no N2 C9 C2 29.5(2) . . . ? N2 C9 C3 58.2(2) . . . ? N2 C9 H1 78.8 . . . no N2 C9 H4 132.0 . . . no N2 C9 H5 94.0 . . . no N2 C9 H5 94.0 . . . no N2 C9 H7 68.8 . . . no N2 C9 H7 68.8 . . . no C2 C9 C3 28.7(2) . . . ? C2 C9 H1 49.3 . . . no C2 C9 H4 102.5 . . . no C2 C9 H5 108.7 . . . no C2 C9 H5 108.7 . . . no C2 C9 H7 64.2 . . . no C2 C9 H7 64.2 . . . no C3 C9 H1 20.6 . . . no C3 C9 H4 73.8 . . . no C3 C9 H5 118.9 . . . no C3 C9 H5 118.9 . . . no C3 C9 H7 66.5 . . . no C3 C9 H7 66.5 . . . no H1 C9 H4 53.2 . . . no H1 C9 H5 122.0 . . . no H1 C9 H5 122.0 . . . no H1 C9 H7 71.9 . . . no H1 C9 H7 71.9 . . . no H4 C9 H5 110.1 . . . no H4 C9 H5 110.1 . . . no H4 C9 H7 93.5 . . . no H4 C9 H7 93.5 . . . no H5 C9 H5 116.0 . . . no H5 C9 H7 156.5 . . . no H5 C9 H7 52.5 . . . no H5 C9 H7 52.5 7 7 7 no H5 C9 H7 156.5 7 7 7 no H7 C9 H7 128.2 3_645 3_645 3_645 no O1 C10 N1 118.7(2) 1_455 1_455 1_455 ? O1 C10 C3 62.7(2) 1_455 1_455 1_455 ? O1 C10 C4 89.5(3) 1_455 1_455 1_455 ? O1 C10 C5 149.1(2) 1_455 1_455 1_455 ? O1 C10 C6 151.5(1) 1_455 1_455 1_455 ? O1 C10 C6 151.5(1) 1_455 1_455 1_455 ? O1 C10 H1 42.3 1_455 1_455 1_455 no O1 C10 H2 137.0 1_455 1_455 1_455 no O1 C10 H2 137.0 1_455 1_455 1_455 no O1 C10 H3 142.5 1_455 1_455 1_455 no O1 C10 H5 101.8 1_455 1_455 1_455 no O1 C10 H5 101.8 1_455 1_455 1_455 no O1 C10 H6 163.1 1_455 1_455 1_455 no O1 C10 H7 62.1 1_455 1_455 1_455 no O1 C10 H7 62.1 1_455 1_455 1_455 no N1 C10 C3 56.0(2) . . . ? N1 C10 C4 29.2(2) . . . ? N1 C10 C5 30.43(13) . . . ? N1 C10 C6 44.39(11) . . . ? N1 C10 C6 44.39(11) . . . ? N1 C10 H1 76.3 . . . no N1 C10 H2 46.2 . . . no N1 C10 H2 46.2 . . . no N1 C10 H3 98.9 . . . no N1 C10 H5 109.0 . . . no N1 C10 H5 109.0 . . . no N1 C10 H6 78.2 . . . no N1 C10 H7 120.5 . . . no N1 C10 H7 120.5 . . . no C3 C10 C4 26.8(2) . . . ? C3 C10 C5 86.4(2) . . . ? C3 C10 C6 96.1(2) . . . ? C3 C10 C6 96.1(2) . . . ? C3 C10 H1 20.3 . . . no C3 C10 H2 89.4 . . . no C3 C10 H2 89.4 . . . no C3 C10 H3 154.9 . . . no C3 C10 H5 121.5 . . . no C3 C10 H5 121.5 . . . no C3 C10 H6 134.2 . . . no C3 C10 H7 94.2 . . . no C3 C10 H7 94.2 . . . no C4 C10 C5 59.6(3) . . . ? C4 C10 C6 71.0(2) . . . ? C4 C10 C6 71.0(2) . . . ? C4 C10 H1 47.2 . . . no C4 C10 H2 67.5 . . . no C4 C10 H2 67.5 . . . no C4 C10 H3 128.1 . . . no C4 C10 H5 119.0 . . . no C4 C10 H5 119.0 . . . no C4 C10 H6 107.4 . . . no C4 C10 H7 108.6 . . . no C4 C10 H7 108.6 . . . no C5 C10 C6 22.23(9) . . . ? C5 C10 C6 22.23(9) . . . ? C5 C10 H1 106.8 . . . no C5 C10 H2 34.2 . . . no C5 C10 H2 34.2 . . . no C5 C10 H3 68.5 . . . no C5 C10 H5 94.2 . . . no C5 C10 H5 94.2 . . . no C5 C10 H6 47.8 . . . no C5 C10 H7 124.6 . . . no C5 C10 H7 124.6 . . . no C6 C10 C6 39.8(2) . . . ? C6 C10 H1 115.2 . . . no C6 C10 H2 15.6 . . . no C6 C10 H2 54.4 . . . no C6 C10 H3 60.4 . . . no C6 C10 H5 72.0 . . . no C6 C10 H5 105.7 . . . no C6 C10 H6 41.9 . . . no C6 C10 H7 143.0 . . . no C6 C10 H7 103.8 . . . no C6 C10 H1 115.2 7 7 7 no C6 C10 H2 54.4 7 7 7 no C6 C10 H2 15.6 7 7 7 no C6 C10 H3 60.4 7 7 7 no C6 C10 H5 105.7 7 7 7 no C6 C10 H5 72.0 7 7 7 no C6 C10 H6 41.9 7 7 7 no C6 C10 H7 103.8 7 7 7 no C6 C10 H7 143.0 7 7 7 no H1 C10 H2 106.1 . . . no H1 C10 H2 106.1 . . . no H1 C10 H3 175.2 . . . no H1 C10 H5 118.5 . . . no H1 C10 H5 118.5 . . . no H1 C10 H6 154.5 . . . no H1 C10 H7 82.6 . . . no H1 C10 H7 82.6 . . . no H2 C10 H2 68.1 . . . no H2 C10 H3 70.0 . . . no H2 C10 H5 64.0 . . . no H2 C10 H5 121.0 . . . no H2 C10 H6 54.1 . . . no H2 C10 H7 158.2 . . . no H2 C10 H7 90.4 . . . no H2 C10 H3 70.0 7 7 7 no H2 C10 H5 121.0 7 7 7 no H2 C10 H5 64.0 7 7 7 no H2 C10 H6 54.1 7 7 7 no H2 C10 H7 90.4 7 7 7 no H2 C10 H7 158.2 7 7 7 no H3 C10 H5 62.8 2_455 2_455 2_455 no H3 C10 H5 62.8 2_455 2_455 2_455 no H3 C10 H6 20.7 2_455 2_455 2_455 no H3 C10 H7 100.0 2_455 2_455 2_455 no H3 C10 H7 100.0 2_455 2_455 2_455 no H5 C10 H5 116.7 3_645 3_645 3_645 no H5 C10 H6 70.4 3_645 3_645 3_645 no H5 C10 H7 129.8 3_645 3_645 3_645 no H5 C10 H7 40.5 3_645 3_645 3_645 no H5 C10 H6 70.4 5_665 5_665 5_665 no H5 C10 H7 40.5 5_665 5_665 5_665 no H5 C10 H7 129.8 5_665 5_665 5_665 no H6 C10 H7 110.7 . . . no H6 C10 H7 110.7 . . . no H7 C10 H7 110.7 . . . no O1 H1 N1 134.0 1_455 1_455 1_455 no O1 H1 N2 177.9 1_455 1_455 1_455 no O1 H1 C1 9.2 1_455 1_455 1_455 no O1 H1 C2 169.4 1_455 1_455 1_455 no O1 H1 C3 154.1 1_455 1_455 1_455 no O1 H1 C4 118.9 1_455 1_455 1_455 no O1 H1 C9 135.6 1_455 1_455 1_455 no O1 H1 C10 85.4 1_455 1_455 1_455 no O1 H1 H2 61.6 1_455 1_455 1_455 no O1 H1 H2 61.6 1_455 1_455 1_455 no O1 H1 H4 114.4 1_455 1_455 1_455 no O1 H1 H5 134.4 1_455 1_455 1_455 no O1 H1 H5 134.4 1_455 1_455 1_455 no O1 H1 H6 92.1 1_455 1_455 1_455 no O1 H1 H7 74.8 1_455 1_455 1_455 no O1 H1 H7 74.8 1_455 1_455 1_455 no O1 H1 H7 122.2 1_455 1_455 1_455 no O1 H1 H7 122.2 1_455 1_455 1_455 no N1 H1 N2 43.9 . . . no N1 H1 C1 143.2 . . . no N1 H1 C2 56.6 . . . no N1 H1 C3 20.2 . . . no N1 H1 C4 15.1 . . . no N1 H1 C9 90.5 . . . no N1 H1 C10 48.5 . . . no N1 H1 H2 142.3 . . . no N1 H1 H2 142.3 . . . no N1 H1 H4 111.6 . . . no N1 H1 H5 89.9 . . . no N1 H1 H5 89.9 . . . no N1 H1 H6 41.9 . . . no N1 H1 H7 61.2 . . . no N1 H1 H7 61.2 . . . no N1 H1 H7 73.6 . . . no N1 H1 H7 73.6 . . . no N2 H1 C1 172.9 . . . no N2 H1 C2 12.7 . . . no N2 H1 C3 23.8 . . . no N2 H1 C4 59.0 . . . no N2 H1 C9 46.5 . . . no N2 H1 C10 92.5 . . . no N2 H1 H2 119.9 . . . no N2 H1 H2 119.9 . . . no N2 H1 H4 67.7 . . . no N2 H1 H5 47.6 . . . no N2 H1 H5 47.6 . . . no N2 H1 H6 85.8 . . . no N2 H1 H7 103.2 . . . no N2 H1 H7 103.2 . . . no N2 H1 H7 58.1 . . . no N2 H1 H7 58.1 . . . no C1 H1 C2 160.2 1_455 1_455 1_455 no C1 H1 C3 163.4 1_455 1_455 1_455 no C1 H1 C4 128.1 1_455 1_455 1_455 no C1 H1 C9 126.4 1_455 1_455 1_455 no C1 H1 C10 94.7 1_455 1_455 1_455 no C1 H1 H2 55.1 1_455 1_455 1_455 no C1 H1 H2 55.1 1_455 1_455 1_455 no C1 H1 H4 105.2 1_455 1_455 1_455 no C1 H1 H5 125.7 1_455 1_455 1_455 no C1 H1 H5 125.7 1_455 1_455 1_455 no C1 H1 H6 101.3 1_455 1_455 1_455 no C1 H1 H7 83.6 1_455 1_455 1_455 no C1 H1 H7 83.6 1_455 1_455 1_455 no C1 H1 H7 120.5 1_455 1_455 1_455 no C1 H1 H7 120.5 1_455 1_455 1_455 no C2 H1 C3 36.4 . . . no C2 H1 C4 71.7 . . . no C2 H1 C9 33.9 . . . no C2 H1 C10 105.1 . . . no C2 H1 H2 110.5 . . . no C2 H1 H2 110.5 . . . no C2 H1 H4 55.0 . . . no C2 H1 H5 35.7 . . . no C2 H1 H5 35.7 . . . no C2 H1 H6 98.5 . . . no C2 H1 H7 115.3 . . . no C2 H1 H7 115.3 . . . no C2 H1 H7 56.9 . . . no C2 H1 H7 56.9 . . . no C3 H1 C4 35.3 . . . no C3 H1 C9 70.3 . . . no C3 H1 C10 68.7 . . . no C3 H1 H2 135.0 . . . no C3 H1 H2 135.0 . . . no C3 H1 H4 91.4 . . . no C3 H1 H5 70.4 . . . no C3 H1 H5 70.4 . . . no C3 H1 H6 62.1 . . . no C3 H1 H7 80.5 . . . no C3 H1 H7 80.5 . . . no C3 H1 H7 64.8 . . . no C3 H1 H7 64.8 . . . no C4 H1 C9 105.6 . . . no C4 H1 C10 33.4 . . . no C4 H1 H2 142.3 . . . no C4 H1 H2 142.3 . . . no C4 H1 H4 126.7 . . . no C4 H1 H5 104.6 . . . no C4 H1 H5 104.6 . . . no C4 H1 H6 26.8 . . . no C4 H1 H7 47.0 . . . no C4 H1 H7 47.0 . . . no C4 H1 H7 81.4 . . . no C4 H1 H7 81.4 . . . no C9 H1 C10 139.0 . . . no C9 H1 H2 83.7 . . . no C9 H1 H2 83.7 . . . no C9 H1 H4 21.1 . . . no C9 H1 H5 13.7 . . . no C9 H1 H5 13.7 . . . no C9 H1 H6 132.4 . . . no C9 H1 H7 146.5 . . . no C9 H1 H7 146.5 . . . no C9 H1 H7 62.2 . . . no C9 H1 H7 62.2 . . . no C10 H1 H2 126.9 . . . no C10 H1 H2 126.9 . . . no C10 H1 H4 160.1 . . . no C10 H1 H5 136.6 . . . no C10 H1 H5 136.6 . . . no C10 H1 H6 6.6 . . . no C10 H1 H7 19.8 . . . no C10 H1 H7 19.8 . . . no C10 H1 H7 99.5 . . . no C10 H1 H7 99.5 . . . no H2 H1 H2 74.1 3_655 3_655 3_655 no H2 H1 H4 67.3 3_655 3_655 3_655 no H2 H1 H5 76.0 3_655 3_655 3_655 no H2 H1 H5 92.5 3_655 3_655 3_655 no H2 H1 H6 131.1 3_655 3_655 3_655 no H2 H1 H7 107.3 3_655 3_655 3_655 no H2 H1 H7 129.4 3_655 3_655 3_655 no H2 H1 H7 132.8 3_655 3_655 3_655 no H2 H1 H7 70.8 3_655 3_655 3_655 no H2 H1 H4 67.3 5_655 5_655 5_655 no H2 H1 H5 92.5 5_655 5_655 5_655 no H2 H1 H5 76.0 5_655 5_655 5_655 no H2 H1 H6 131.1 5_655 5_655 5_655 no H2 H1 H7 129.4 5_655 5_655 5_655 no H2 H1 H7 107.3 5_655 5_655 5_655 no H2 H1 H7 70.8 5_655 5_655 5_655 no H2 H1 H7 132.8 5_655 5_655 5_655 no H4 H1 H5 25.5 . . . no H4 H1 H5 25.5 . . . no H4 H1 H6 153.5 . . . no H4 H1 H7 161.7 . . . no H4 H1 H7 161.7 . . . no H4 H1 H7 70.6 . . . no H4 H1 H7 70.6 . . . no H5 H1 H5 27.5 . . . no H5 H1 H6 130.4 . . . no H5 H1 H7 137.7 . . . no H5 H1 H7 150.7 . . . no H5 H1 H7 75.1 . . . no H5 H1 H7 49.1 . . . no H5 H1 H6 130.4 7 7 7 no H5 H1 H7 150.7 7 7 7 no H5 H1 H7 137.7 7 7 7 no H5 H1 H7 49.1 7 7 7 no H5 H1 H7 75.1 7 7 7 no H6 H1 H7 24.1 . . . no H6 H1 H7 24.1 . . . no H6 H1 H7 95.9 . . . no H6 H1 H7 95.9 . . . no H7 H1 H7 32.6 . . . no H7 H1 H7 119.2 . . . no H7 H1 H7 91.1 . . . no H7 H1 H7 91.1 7 7 7 no H7 H1 H7 119.2 7 7 7 no H7 H1 H7 113.7 3_645 3_645 3_645 no F1 H2 O1 118.9 . . . no F1 H2 O1 127.3 . . . no F1 H2 N1 130.4 . . . no F1 H2 N2 80.7 . . . no F1 H2 C1 135.5 . . . no F1 H2 C1 108.0 . . . no F1 H2 C3 134.1 . . . no F1 H2 C4 136.2 . . . no F1 H2 C5 97.1 . . . no F1 H2 C6 62.0 . . . no F1 H2 C6 82.9 . . . no F1 H2 C7 25.8 . . . no F1 H2 C8 39.8 . . . no F1 H2 C10 117.3 . . . no F1 H2 H1 133.5 . . . no F1 H2 H2 88.6 . . . no F1 H2 H4 91.7 . . . no F1 H2 H6 103.1 . . . no O1 H2 O1 78.2 . . . no O1 H2 N1 41.8 . . . no O1 H2 N2 85.8 . . . no O1 H2 C1 21.3 . . . no O1 H2 C1 72.8 . . . no O1 H2 C3 107.0 . . . no O1 H2 C4 62.9 . . . no O1 H2 C5 51.5 . . . no O1 H2 C6 74.0 . . . no O1 H2 C6 58.9 . . . no O1 H2 C7 100.3 . . . no O1 H2 C8 89.5 . . . no O1 H2 C10 85.0 . . . no O1 H2 H1 106.0 . . . no O1 H2 H2 126.6 . . . no O1 H2 H4 149.1 . . . no O1 H2 H6 89.8 . . . no O1 H2 N1 96.6 3_745 3_745 3_745 no O1 H2 N2 49.4 3_745 3_745 3_745 no O1 H2 C1 78.2 3_745 3_745 3_745 no O1 H2 C1 24.7 3_745 3_745 3_745 no O1 H2 C3 59.2 3_745 3_745 3_745 no O1 H2 C4 96.5 3_745 3_745 3_745 no O1 H2 C5 125.9 3_745 3_745 3_745 no O1 H2 C6 150.7 3_745 3_745 3_745 no O1 H2 C6 136.6 3_745 3_745 3_745 no O1 H2 C7 146.2 3_745 3_745 3_745 no O1 H2 C8 151.8 3_745 3_745 3_745 no O1 H2 C10 113.4 3_745 3_745 3_745 no O1 H2 H1 49.3 3_745 3_745 3_745 no O1 H2 H2 50.2 3_745 3_745 3_745 no O1 H2 H4 87.1 3_745 3_745 3_745 no O1 H2 H6 127.8 3_745 3_745 3_745 no N1 H2 N2 125.7 . . . no N1 H2 C1 24.4 . . . no N1 H2 C1 105.1 . . . no N1 H2 C3 85.2 . . . no N1 H2 C4 22.6 . . . no N1 H2 C5 33.3 . . . no N1 H2 C6 68.4 . . . no N1 H2 C6 47.5 . . . no N1 H2 C7 104.6 . . . no N1 H2 C8 90.6 . . . no N1 H2 C10 43.2 . . . no N1 H2 H1 91.0 . . . no N1 H2 H2 140.9 . . . no N1 H2 H4 115.0 . . . no N1 H2 H6 49.6 . . . no N2 H2 C1 101.3 3_745 3_745 3_745 no N2 H2 C1 27.3 3_745 3_745 3_745 no N2 H2 C3 102.4 3_745 3_745 3_745 no N2 H2 C4 139.2 3_745 3_745 3_745 no N2 H2 C5 130.0 3_745 3_745 3_745 no N2 H2 C6 118.5 3_745 3_745 3_745 no N2 H2 C6 126.0 3_745 3_745 3_745 no N2 H2 C7 96.8 3_745 3_745 3_745 no N2 H2 C8 105.0 3_745 3_745 3_745 no N2 H2 C10 162.0 3_745 3_745 3_745 no N2 H2 H1 91.7 3_745 3_745 3_745 no N2 H2 H2 52.4 3_745 3_745 3_745 no N2 H2 H4 105.2 3_745 3_745 3_745 no N2 H2 H6 175.2 3_745 3_745 3_745 no C1 H2 C1 81.8 . . . no C1 H2 C3 89.4 . . . no C1 H2 C4 42.7 . . . no C1 H2 C5 47.8 . . . no C1 H2 C6 79.3 . . . no C1 H2 C6 59.7 . . . no C1 H2 C7 112.4 . . . no C1 H2 C8 99.3 . . . no C1 H2 C10 66.3 . . . no C1 H2 H1 91.0 . . . no C1 H2 H2 128.0 . . . no C1 H2 H4 129.0 . . . no C1 H2 H6 74.0 . . . no C1 H2 C3 83.4 3_745 3_745 3_745 no C1 H2 C4 113.3 3_745 3_745 3_745 no C1 H2 C5 124.2 3_745 3_745 3_745 no C1 H2 C6 132.6 3_745 3_745 3_745 no C1 H2 C6 128.5 3_745 3_745 3_745 no C1 H2 C7 122.1 3_745 3_745 3_745 no C1 H2 C8 127.3 3_745 3_745 3_745 no C1 H2 C10 134.8 3_745 3_745 3_745 no C1 H2 H1 73.1 3_745 3_745 3_745 no C1 H2 H2 54.7 3_745 3_745 3_745 no C1 H2 H4 103.8 3_745 3_745 3_745 no C1 H2 H6 148.8 3_745 3_745 3_745 no C3 H2 C4 66.5 3_645 3_645 3_645 no C3 H2 C5 113.1 3_645 3_645 3_645 no C3 H2 C6 138.9 3_645 3_645 3_645 no C3 H2 C6 125.1 3_645 3_645 3_645 no C3 H2 C7 147.4 3_645 3_645 3_645 no C3 H2 C8 148.9 3_645 3_645 3_645 no C3 H2 C10 65.9 3_645 3_645 3_645 no C3 H2 H1 10.7 3_645 3_645 3_645 no C3 H2 H2 61.4 3_645 3_645 3_645 no C3 H2 H4 42.8 3_645 3_645 3_645 no C3 H2 H6 77.1 3_645 3_645 3_645 no C4 H2 C5 46.9 . . . no C4 H2 C6 79.1 . . . no C4 H2 C6 60.1 . . . no C4 H2 C7 113.1 . . . no C4 H2 C8 100.4 . . . no C4 H2 C10 24.7 . . . no C4 H2 H1 74.4 . . . no C4 H2 H2 127.3 . . . no C4 H2 H4 92.4 . . . no C4 H2 H6 36.2 . . . no C5 H2 C6 35.0 . . . no C5 H2 C6 14.2 . . . no C5 H2 C7 71.3 . . . no C5 H2 C8 57.3 . . . no C5 H2 C10 51.7 . . . no C5 H2 H1 121.3 . . . no C5 H2 H2 174.1 . . . no C5 H2 H4 124.8 . . . no C5 H2 H6 47.1 . . . no C6 H2 C6 20.9 . . . no C6 H2 C7 36.2 . . . no C6 H2 C8 22.3 . . . no C6 H2 C10 73.4 . . . no C6 H2 H1 149.5 . . . no C6 H2 H2 150.6 . . . no C6 H2 H4 121.8 . . . no C6 H2 H6 61.8 . . . no C6 H2 C7 57.1 7 7 7 no C6 H2 C8 43.1 7 7 7 no C6 H2 C10 60.4 7 7 7 no C6 H2 H1 134.2 7 7 7 no C6 H2 H2 171.6 7 7 7 no C6 H2 H4 126.5 7 7 7 no C6 H2 H6 52.4 7 7 7 no C7 H2 C8 14.0 . . . no C7 H2 C10 100.0 . . . no C7 H2 H1 152.8 . . . no C7 H2 H2 114.5 . . . no C7 H2 H4 106.8 . . . no C7 H2 H6 85.8 . . . no C8 H2 C10 90.3 . . . no C8 H2 H1 158.1 . . . no C8 H2 H2 128.4 . . . no C8 H2 H4 114.5 . . . no C8 H2 H6 76.8 . . . no C10 H2 H1 76.1 . . . no C10 H2 H2 124.1 . . . no C10 H2 H4 76.0 . . . no C10 H2 H6 14.4 . . . no H1 H2 H2 53.0 3_645 3_645 3_645 no H1 H2 H4 46.0 3_645 3_645 3_645 no H1 H2 H6 87.7 3_645 3_645 3_645 no H2 H2 H4 53.1 7_545 7_545 7_545 no H2 H2 H6 130.0 7_545 7_545 7_545 no H4 H2 H6 77.8 3_645 3_645 3_645 no F1 H3 F1 133.8 . . . no F1 H3 C5 113.1 . . . no F1 H3 C6 45.8 . . . no F1 H3 C6 132.5 . . . no F1 H3 C6 88.2 . . . no F1 H3 C6 92.9 . . . no F1 H3 C7 31.6 . . . no F1 H3 C7 129.4 . . . no F1 H3 C7 102.3 . . . no F1 H3 C7 87.7 . . . no F1 H3 C8 66.9 . . . no F1 H3 C8 105.1 . . . no F1 H3 C10 105.3 . . . no F1 H3 H3 100.2 . . . no F1 H3 H3 77.0 . . . no F1 H3 H5 46.0 . . . no F1 H3 H5 145.0 . . . no F1 H3 H6 107.5 . . . no F1 H3 C5 113.1 7 7 7 no F1 H3 C6 88.2 7 7 7 no F1 H3 C6 92.9 7 7 7 no F1 H3 C6 45.8 7 7 7 no F1 H3 C6 132.5 7 7 7 no F1 H3 C7 102.3 7 7 7 no F1 H3 C7 87.7 7 7 7 no F1 H3 C7 31.6 7 7 7 no F1 H3 C7 129.4 7 7 7 no F1 H3 C8 66.9 7 7 7 no F1 H3 C8 105.1 7 7 7 no F1 H3 C10 105.3 7 7 7 no F1 H3 H3 100.2 7 7 7 no F1 H3 H3 77.0 7 7 7 no F1 H3 H5 145.0 7 7 7 no F1 H3 H5 46.0 7 7 7 no F1 H3 H6 107.5 7 7 7 no C5 H3 C6 158.4 2 2 2 no C5 H3 C6 22.3 2 2 2 no C5 H3 C6 158.4 2 2 2 no C5 H3 C6 22.3 2 2 2 no C5 H3 C7 144.5 2 2 2 no C5 H3 C7 40.4 2 2 2 no C5 H3 C7 144.5 2 2 2 no C5 H3 C7 40.4 2 2 2 no C5 H3 C8 177.8 2 2 2 no C5 H3 C8 48.1 2 2 2 no C5 H3 C10 48.0 2 2 2 no C5 H3 H3 63.1 2 2 2 no C5 H3 H3 125.2 2 2 2 no C5 H3 H5 81.0 2 2 2 no C5 H3 H5 81.0 2 2 2 no C5 H3 H6 40.3 2 2 2 no C6 H3 C6 166.6 . . . no C6 H3 C6 42.4 . . . no C6 H3 C6 136.6 . . . no C6 H3 C7 14.2 . . . no C6 H3 C7 143.8 . . . no C6 H3 C7 56.6 . . . no C6 H3 C7 122.8 . . . no C6 H3 C8 21.3 . . . no C6 H3 C8 125.0 . . . no C6 H3 C10 132.1 . . . no C6 H3 H3 111.4 . . . no C6 H3 H3 61.1 . . . no C6 H3 H5 83.3 . . . no C6 H3 H5 118.6 . . . no C6 H3 H6 138.7 . . . no C6 H3 C6 136.6 2 2 2 no C6 H3 C6 39.7 2 2 2 no C6 H3 C7 160.6 2 2 2 no C6 H3 C7 23.2 2 2 2 no C6 H3 C7 123.4 2 2 2 no C6 H3 C7 48.0 2 2 2 no C6 H3 C8 156.7 2 2 2 no C6 H3 C8 42.0 2 2 2 no C6 H3 C10 60.3 2 2 2 no C6 H3 H3 55.3 2 2 2 no C6 H3 H3 132.1 2 2 2 no C6 H3 H5 103.1 2 2 2 no C6 H3 H5 70.6 2 2 2 no C6 H3 H6 53.3 2 2 2 no C6 H3 C6 166.6 7 7 7 no C6 H3 C7 56.6 7 7 7 no C6 H3 C7 122.8 7 7 7 no C6 H3 C7 14.2 7 7 7 no C6 H3 C7 143.8 7 7 7 no C6 H3 C8 21.3 7 7 7 no C6 H3 C8 125.0 7 7 7 no C6 H3 C10 132.1 7 7 7 no C6 H3 H3 111.4 7 7 7 no C6 H3 H3 61.1 7 7 7 no C6 H3 H5 118.6 7 7 7 no C6 H3 H5 83.3 7 7 7 no C6 H3 H6 138.7 7 7 7 no C6 H3 C7 123.4 8 8 8 no C6 H3 C7 48.0 8 8 8 no C6 H3 C7 160.6 8 8 8 no C6 H3 C7 23.2 8 8 8 no C6 H3 C8 156.7 8 8 8 no C6 H3 C8 42.0 8 8 8 no C6 H3 C10 60.3 8 8 8 no C6 H3 H3 55.3 8 8 8 no C6 H3 H3 132.1 8 8 8 no C6 H3 H5 70.6 8 8 8 no C6 H3 H5 103.1 8 8 8 no C6 H3 H6 53.3 8 8 8 no C7 H3 C7 144.1 . . . no C7 H3 C7 70.7 . . . no C7 H3 C7 112.7 . . . no C7 H3 C8 35.4 . . . no C7 H3 C8 120.9 . . . no C7 H3 C10 125.2 . . . no C7 H3 H3 109.4 . . . no C7 H3 H3 64.2 . . . no C7 H3 H5 71.0 . . . no C7 H3 H5 128.8 . . . no C7 H3 H6 130.4 . . . no C7 H3 C7 112.7 2 2 2 no C7 H3 C7 43.0 2 2 2 no C7 H3 C8 137.8 2 2 2 no C7 H3 C8 25.0 2 2 2 no C7 H3 C10 83.5 2 2 2 no C7 H3 H3 34.8 2 2 2 no C7 H3 H3 151.1 2 2 2 no C7 H3 H5 118.3 2 2 2 no C7 H3 H5 82.6 2 2 2 no C7 H3 H6 76.4 2 2 2 no C7 H3 C7 144.1 7 7 7 no C7 H3 C8 35.4 7 7 7 no C7 H3 C8 120.9 7 7 7 no C7 H3 C10 125.2 7 7 7 no C7 H3 H3 109.4 7 7 7 no C7 H3 H3 64.2 7 7 7 no C7 H3 H5 128.8 7 7 7 no C7 H3 H5 71.0 7 7 7 no C7 H3 H6 130.4 7 7 7 no C7 H3 C8 137.8 8 8 8 no C7 H3 C8 25.0 8 8 8 no C7 H3 C10 83.5 8 8 8 no C7 H3 H3 34.8 8 8 8 no C7 H3 H3 151.1 8 8 8 no C7 H3 H5 82.6 8 8 8 no C7 H3 H5 118.3 8 8 8 no C7 H3 H6 76.4 8 8 8 no C8 H3 C8 129.8 . . . no C8 H3 C10 134.2 . . . no C8 H3 H3 114.8 . . . no C8 H3 H3 57.0 . . . no C8 H3 H5 100.2 . . . no C8 H3 H5 100.2 . . . no C8 H3 H6 141.9 . . . no C8 H3 C10 96.0 2 2 2 no C8 H3 H3 15.0 2 2 2 no C8 H3 H3 173.3 2 2 2 no C8 H3 H5 107.6 2 2 2 no C8 H3 H5 107.6 2 2 2 no C8 H3 H6 88.3 2 2 2 no C10 H3 H3 111.0 2 2 2 no C10 H3 H3 77.2 2 2 2 no C10 H3 H5 59.3 2 2 2 no C10 H3 H5 59.3 2 2 2 no C10 H3 H6 7.7 2 2 2 no H3 H3 H3 171.8 2 2 2 no H3 H3 H5 114.6 2 2 2 no H3 H3 H5 114.6 2 2 2 no H3 H3 H6 103.3 2 2 2 no H3 H3 H5 69.1 2_455 2_455 2_455 no H3 H3 H5 69.1 2_455 2_455 2_455 no H3 H3 H6 84.9 2_455 2_455 2_455 no H5 H3 H5 110.8 6_645 6_645 6_645 no H5 H3 H6 61.8 6_645 6_645 6_645 no H5 H3 H6 61.8 4_665 4_665 4_665 no F1 H4 F1 60.6 4_654 4_654 4_654 no F1 H4 N2 107.2 4_654 4_654 4_654 no F1 H4 C2 118.5 4_654 4_654 4_654 no F1 H4 C3 143.5 4_654 4_654 4_654 no F1 H4 C6 122.5 4_654 4_654 4_654 no F1 H4 C6 78.0 4_654 4_654 4_654 no F1 H4 C9 77.7 4_654 4_654 4_654 no F1 H4 H1 149.7 4_654 4_654 4_654 no F1 H4 H2 129.0 4_654 4_654 4_654 no F1 H4 H2 91.3 4_654 4_654 4_654 no F1 H4 H5 82.8 4_654 4_654 4_654 no F1 H4 H5 51.5 4_654 4_654 4_654 no F1 H4 H7 80.8 4_654 4_654 4_654 no F1 H4 H7 134.0 4_654 4_654 4_654 no F1 H4 N2 107.2 6_654 6_654 6_654 no F1 H4 C2 118.5 6_654 6_654 6_654 no F1 H4 C3 143.5 6_654 6_654 6_654 no F1 H4 C6 78.0 6_654 6_654 6_654 no F1 H4 C6 122.5 6_654 6_654 6_654 no F1 H4 C9 77.7 6_654 6_654 6_654 no F1 H4 H1 149.7 6_654 6_654 6_654 no F1 H4 H2 91.3 6_654 6_654 6_654 no F1 H4 H2 129.0 6_654 6_654 6_654 no F1 H4 H5 51.5 6_654 6_654 6_654 no F1 H4 H5 82.8 6_654 6_654 6_654 no F1 H4 H7 134.0 6_654 6_654 6_654 no F1 H4 H7 80.8 6_654 6_654 6_654 no N2 H4 C2 13.6 . . . no N2 H4 C3 48.7 . . . no N2 H4 C6 122.8 . . . no N2 H4 C6 122.8 . . . no N2 H4 C9 34.3 . . . no N2 H4 H1 71.4 . . . no N2 H4 H2 122.2 . . . no N2 H4 H2 122.2 . . . no N2 H4 H5 55.9 . . . no N2 H4 H5 55.9 . . . no N2 H4 H7 59.2 . . . no N2 H4 H7 59.2 . . . no C2 H4 C3 35.1 . . . no C2 H4 C6 115.7 . . . no C2 H4 C6 115.7 . . . no C2 H4 C9 47.8 . . . no C2 H4 H1 57.8 . . . no C2 H4 H2 112.2 . . . no C2 H4 H2 112.2 . . . no C2 H4 H5 67.1 . . . no C2 H4 H5 67.1 . . . no C2 H4 H7 57.9 . . . no C2 H4 H7 57.9 . . . no C3 H4 C6 93.3 . . . no C3 H4 C6 93.3 . . . no C3 H4 C9 82.9 . . . no C3 H4 H1 22.7 . . . no C3 H4 H2 84.5 . . . no C3 H4 H2 84.5 . . . no C3 H4 H5 97.4 . . . no C3 H4 H5 97.4 . . . no C3 H4 H7 63.5 . . . no C3 H4 H7 63.5 . . . no C6 H4 C6 95.2 3_655 3_655 3_655 no C6 H4 C9 132.4 3_655 3_655 3_655 no C6 H4 H1 78.1 3_655 3_655 3_655 no C6 H4 H2 13.8 3_655 3_655 3_655 no C6 H4 H2 85.1 3_655 3_655 3_655 no C6 H4 H5 102.0 3_655 3_655 3_655 no C6 H4 H5 159.1 3_655 3_655 3_655 no C6 H4 H7 147.7 3_655 3_655 3_655 no C6 H4 H7 66.1 3_655 3_655 3_655 no C6 H4 C9 132.4 5_655 5_655 5_655 no C6 H4 H1 78.1 5_655 5_655 5_655 no C6 H4 H2 85.1 5_655 5_655 5_655 no C6 H4 H2 13.8 5_655 5_655 5_655 no C6 H4 H5 159.1 5_655 5_655 5_655 no C6 H4 H5 102.0 5_655 5_655 5_655 no C6 H4 H7 66.1 5_655 5_655 5_655 no C6 H4 H7 147.7 5_655 5_655 5_655 no C9 H4 H1 105.6 . . . no C9 H4 H2 140.9 . . . no C9 H4 H2 140.9 . . . no C9 H4 H5 33.0 . . . no C9 H4 H5 33.0 . . . no C9 H4 H7 70.0 . . . no C9 H4 H7 70.0 . . . no H1 H4 H2 66.7 . . . no H1 H4 H2 66.7 . . . no H1 H4 H5 116.9 . . . no H1 H4 H5 116.9 . . . no H1 H4 H7 72.6 . . . no H1 H4 H7 72.6 . . . no H2 H4 H2 73.8 3_655 3_655 3_655 no H2 H4 H5 113.6 3_655 3_655 3_655 no H2 H4 H5 172.5 3_655 3_655 3_655 no H2 H4 H7 134.1 3_655 3_655 3_655 no H2 H4 H7 71.3 3_655 3_655 3_655 no H2 H4 H5 172.5 5_655 5_655 5_655 no H2 H4 H5 113.6 5_655 5_655 5_655 no H2 H4 H7 71.3 5_655 5_655 5_655 no H2 H4 H7 134.1 5_655 5_655 5_655 no H5 H4 H5 59.0 . . . no H5 H4 H7 103.0 . . . no H5 H4 H7 52.5 . . . no H5 H4 H7 52.5 7 7 7 no H5 H4 H7 103.0 7 7 7 no H7 H4 H7 115.7 3_645 3_645 3_645 no F1 H5 F1 64.4 4_654 4_654 4_654 no F1 H5 F1 103.4 4_654 4_654 4_654 no F1 H5 N2 116.4 4_654 4_654 4_654 no F1 H5 C2 111.3 4_654 4_654 4_654 no F1 H5 C3 112.9 4_654 4_654 4_654 no F1 H5 C7 75.7 4_654 4_654 4_654 no F1 H5 C7 122.9 4_654 4_654 4_654 no F1 H5 C9 67.7 4_654 4_654 4_654 no F1 H5 C10 154.6 4_654 4_654 4_654 no F1 H5 H1 105.0 4_654 4_654 4_654 no F1 H5 H3 101.5 4_654 4_654 4_654 no F1 H5 H4 70.4 4_654 4_654 4_654 no F1 H5 H5 45.3 4_654 4_654 4_654 no F1 H5 H6 139.1 4_654 4_654 4_654 no F1 H5 H7 166.4 4_654 4_654 4_654 no F1 H5 F1 85.7 6_654 6_654 6_654 no F1 H5 N2 164.3 6_654 6_654 6_654 no F1 H5 C2 166.4 6_654 6_654 6_654 no F1 H5 C3 146.6 6_654 6_654 6_654 no F1 H5 C7 14.6 6_654 6_654 6_654 no F1 H5 C7 93.6 6_654 6_654 6_654 no F1 H5 C9 124.9 6_654 6_654 6_654 no F1 H5 C10 96.7 6_654 6_654 6_654 no F1 H5 H1 130.0 6_654 6_654 6_654 no F1 H5 H3 38.8 6_654 6_654 6_654 no F1 H5 H4 100.4 6_654 6_654 6_654 no F1 H5 H5 109.7 6_654 6_654 6_654 no F1 H5 H6 81.7 6_654 6_654 6_654 no F1 H5 H7 107.8 6_654 6_654 6_654 no F1 H5 N2 78.9 3_755 3_755 3_755 no F1 H5 C2 107.9 3_755 3_755 3_755 no F1 H5 C3 125.3 3_755 3_755 3_755 no F1 H5 C7 73.5 3_755 3_755 3_755 no F1 H5 C7 19.5 3_755 3_755 3_755 no F1 H5 C9 131.3 3_755 3_755 3_755 no F1 H5 C10 91.1 3_755 3_755 3_755 no F1 H5 H1 141.6 3_755 3_755 3_755 no F1 H5 H3 87.5 3_755 3_755 3_755 no F1 H5 H4 167.8 3_755 3_755 3_755 no F1 H5 H5 107.5 3_755 3_755 3_755 no F1 H5 H6 95.8 3_755 3_755 3_755 no F1 H5 H7 86.5 3_755 3_755 3_755 no N2 H5 C2 29.2 . . . no N2 H5 C3 48.9 . . . no N2 H5 C7 151.9 . . . no N2 H5 C7 72.7 . . . no N2 H5 C9 65.6 . . . no N2 H5 C10 86.5 . . . no N2 H5 H1 65.6 . . . no N2 H5 H3 141.7 . . . no N2 H5 H4 94.2 . . . no N2 H5 H5 72.8 . . . no N2 H5 H6 102.5 . . . no N2 H5 H7 74.4 . . . no C2 H5 C3 21.0 . . . no C2 H5 C7 171.9 . . . no C2 H5 C7 99.2 . . . no C2 H5 C9 45.6 . . . no C2 H5 C10 83.0 . . . no C2 H5 H1 36.9 . . . no C2 H5 H3 138.6 . . . no C2 H5 H4 66.3 . . . no C2 H5 H5 67.2 . . . no C2 H5 H6 96.2 . . . no C2 H5 H7 73.6 . . . no C3 H5 C7 153.1 . . . no C3 H5 C7 112.3 . . . no C3 H5 C9 46.0 . . . no C3 H5 C10 72.9 . . . no C3 H5 H1 16.8 . . . no C3 H5 H3 121.5 . . . no C3 H5 H4 52.1 . . . no C3 H5 H5 75.4 . . . no C3 H5 H6 82.7 . . . no C3 H5 H7 66.8 . . . no C7 H5 C7 79.5 6_654 6_654 6_654 no C7 H5 C9 139.3 6_654 6_654 6_654 no C7 H5 C10 89.0 6_654 6_654 6_654 no C7 H5 H1 138.8 6_654 6_654 6_654 no C7 H5 H3 33.4 6_654 6_654 6_654 no C7 H5 H4 113.9 6_654 6_654 6_654 no C7 H5 H5 120.4 6_654 6_654 6_654 no C7 H5 H6 75.7 6_654 6_654 6_654 no C7 H5 H7 98.7 6_654 6_654 6_654 no C7 H5 C9 135.8 3_755 3_755 3_755 no C7 H5 C10 72.5 3_755 3_755 3_755 no C7 H5 H1 126.7 3_755 3_755 3_755 no C7 H5 H3 82.6 3_755 3_755 3_755 no C7 H5 H4 164.3 3_755 3_755 3_755 no C7 H5 H5 121.1 3_755 3_755 3_755 no C7 H5 H6 79.3 3_755 3_755 3_755 no C7 H5 H7 67.1 3_755 3_755 3_755 no C9 H5 C10 117.4 . . . no C9 H5 H1 44.3 . . . no C9 H5 H3 140.7 . . . no C9 H5 H4 36.9 . . . no C9 H5 H5 32.0 . . . no C9 H5 H6 122.7 . . . no C9 H5 H7 112.8 . . . no C10 H5 H1 73.4 3_655 3_655 3_655 no C10 H5 H3 57.8 3_655 3_655 3_655 no C10 H5 H4 98.6 3_655 3_655 3_655 no C10 H5 H5 148.4 3_655 3_655 3_655 no C10 H5 H6 16.1 3_655 3_655 3_655 no C10 H5 H7 12.4 3_655 3_655 3_655 no H1 H5 H3 111.2 . . . no H1 H5 H4 37.6 . . . no H1 H5 H5 76.3 . . . no H1 H5 H6 79.0 . . . no H1 H5 H7 70.8 . . . no H3 H5 H4 103.9 4_664 4_664 4_664 no H3 H5 H5 145.4 4_664 4_664 4_664 no H3 H5 H6 43.1 4_664 4_664 4_664 no H3 H5 H7 69.2 4_664 4_664 4_664 no H4 H5 H5 60.5 . . . no H4 H5 H6 95.5 . . . no H4 H5 H7 101.5 . . . no H5 H5 H6 154.4 7 7 7 no H5 H5 H7 140.7 7 7 7 no H6 H5 H7 28.4 3_655 3_655 3_655 no N1 H6 C3 45.7 . . . no N1 H6 C4 33.7 . . . no N1 H6 C5 34.9 . . . no N1 H6 C6 54.1 . . . no N1 H6 C6 54.1 . . . no N1 H6 C7 71.8 . . . no N1 H6 C7 71.8 . . . no N1 H6 C8 139.4 . . . no N1 H6 C10 79.2 . . . no N1 H6 H1 60.4 . . . no N1 H6 H2 53.7 . . . no N1 H6 H2 53.7 . . . no N1 H6 H3 129.1 . . . no N1 H6 H5 115.5 . . . no N1 H6 H5 115.5 . . . no N1 H6 H7 96.1 . . . no N1 H6 H7 96.1 . . . no C3 H6 C4 11.9 . . . no C3 H6 C5 80.6 . . . no C3 H6 C6 95.0 . . . no C3 H6 C6 95.0 . . . no C3 H6 C7 114.7 . . . no C3 H6 C7 114.7 . . . no C3 H6 C8 175.0 . . . no C3 H6 C10 33.6 . . . no C3 H6 H1 14.7 . . . no C3 H6 H2 86.2 . . . no C3 H6 H2 86.2 . . . no C3 H6 H3 174.8 . . . no C3 H6 H5 106.7 . . . no C3 H6 H5 106.7 . . . no C3 H6 H7 57.1 . . . no C3 H6 H7 57.1 . . . no C4 H6 C5 68.7 . . . no C4 H6 C6 84.1 . . . no C4 H6 C6 84.1 . . . no C4 H6 C7 103.6 . . . no C4 H6 C7 103.6 . . . no C4 H6 C8 173.1 . . . no C4 H6 C10 45.5 . . . no C4 H6 H1 26.7 . . . no C4 H6 H2 77.2 . . . no C4 H6 H2 77.2 . . . no C4 H6 H3 162.9 . . . no C4 H6 H5 110.4 . . . no C4 H6 H5 110.4 . . . no C4 H6 H7 67.0 . . . no C4 H6 H7 67.0 . . . no C5 H6 C6 28.6 . . . no C5 H6 C6 28.6 . . . no C5 H6 C7 39.9 . . . no C5 H6 C7 39.9 . . . no C5 H6 C8 104.4 . . . no C5 H6 C10 114.2 . . . no C5 H6 H1 95.3 . . . no C5 H6 H2 40.2 . . . no C5 H6 H2 40.2 . . . no C5 H6 H3 94.2 . . . no C5 H6 H5 111.4 . . . no C5 H6 H5 111.4 . . . no C5 H6 H7 125.6 . . . no C5 H6 H7 125.6 . . . no C6 H6 C6 49.4 . . . no C6 H6 C7 20.1 . . . no C6 H6 C7 48.3 . . . no C6 H6 C8 89.6 . . . no C6 H6 C10 124.9 . . . no C6 H6 H1 108.3 . . . no C6 H6 H2 17.6 . . . no C6 H6 H2 65.5 . . . no C6 H6 H3 80.3 . . . no C6 H6 H5 83.6 . . . no C6 H6 H5 130.0 . . . no C6 H6 H7 150.2 . . . no C6 H6 H7 117.1 . . . no C6 H6 C7 48.3 7 7 7 no C6 H6 C7 20.1 7 7 7 no C6 H6 C8 89.6 7 7 7 no C6 H6 C10 124.9 7 7 7 no C6 H6 H1 108.3 7 7 7 no C6 H6 H2 65.5 7 7 7 no C6 H6 H2 17.6 7 7 7 no C6 H6 H3 80.3 7 7 7 no C6 H6 H5 130.0 7 7 7 no C6 H6 H5 83.6 7 7 7 no C6 H6 H7 117.1 7 7 7 no C6 H6 H7 150.2 7 7 7 no C7 H6 C7 38.3 . . . no C7 H6 C8 69.9 . . . no C7 H6 C10 144.8 . . . no C7 H6 H1 128.3 . . . no C7 H6 H2 34.0 . . . no C7 H6 H2 66.0 . . . no C7 H6 H3 60.4 . . . no C7 H6 H5 81.7 . . . no C7 H6 H5 116.6 . . . no C7 H6 H7 164.8 . . . no C7 H6 H7 129.9 . . . no C7 H6 C8 69.9 7 7 7 no C7 H6 C10 144.8 7 7 7 no C7 H6 H1 128.3 7 7 7 no C7 H6 H2 66.0 7 7 7 no C7 H6 H2 34.0 7 7 7 no C7 H6 H3 60.4 7 7 7 no C7 H6 H5 116.6 7 7 7 no C7 H6 H5 81.7 7 7 7 no C7 H6 H7 129.9 7 7 7 no C7 H6 H7 164.8 7 7 7 no C8 H6 C10 141.4 2_455 2_455 2_455 no C8 H6 H1 160.3 2_455 2_455 2_455 no C8 H6 H2 97.6 2_455 2_455 2_455 no C8 H6 H2 97.6 2_455 2_455 2_455 no C8 H6 H3 10.2 2_455 2_455 2_455 no C8 H6 H5 71.6 2_455 2_455 2_455 no C8 H6 H5 71.6 2_455 2_455 2_455 no C8 H6 H7 118.8 2_455 2_455 2_455 no C8 H6 H7 118.8 2_455 2_455 2_455 no C10 H6 H1 18.8 . . . no C10 H6 H2 111.5 . . . no C10 H6 H2 111.5 . . . no C10 H6 H3 151.6 . . . no C10 H6 H5 93.6 . . . no C10 H6 H5 93.6 . . . no C10 H6 H7 34.0 . . . no C10 H6 H7 34.0 . . . no H1 H6 H2 97.5 . . . no H1 H6 H2 97.5 . . . no H1 H6 H3 170.5 . . . no H1 H6 H5 101.3 . . . no H1 H6 H5 101.3 . . . no H1 H6 H7 45.7 . . . no H1 H6 H7 45.7 . . . no H2 H6 H2 80.1 . . . no H2 H6 H3 89.8 . . . no H2 H6 H5 71.6 . . . no H2 H6 H5 147.6 . . . no H2 H6 H7 143.1 . . . no H2 H6 H7 99.6 . . . no H2 H6 H3 89.8 7 7 7 no H2 H6 H5 147.6 7 7 7 no H2 H6 H5 71.6 7 7 7 no H2 H6 H7 99.6 7 7 7 no H2 H6 H7 143.1 7 7 7 no H3 H6 H5 75.1 2_455 2_455 2_455 no H3 H6 H5 75.1 2_455 2_455 2_455 no H3 H6 H7 127.0 2_455 2_455 2_455 no H3 H6 H7 127.0 2_455 2_455 2_455 no H5 H6 H5 128.9 3_645 3_645 3_645 no H5 H6 H7 112.5 3_645 3_645 3_645 no H5 H6 H7 59.6 3_645 3_645 3_645 no H5 H6 H7 59.6 5_665 5_665 5_665 no H5 H6 H7 112.5 5_665 5_665 5_665 no H7 H6 H7 59.0 . . . no O1 H7 N1 111.7 1_455 1_455 1_455 no O1 H7 N2 83.2 1_455 1_455 1_455 no O1 H7 C2 102.3 1_455 1_455 1_455 no O1 H7 C3 65.6 1_455 1_455 1_455 no O1 H7 C3 100.3 1_455 1_455 1_455 no O1 H7 C4 91.1 1_455 1_455 1_455 no O1 H7 C5 134.0 1_455 1_455 1_455 no O1 H7 C6 58.7 1_455 1_455 1_455 no O1 H7 C7 80.1 1_455 1_455 1_455 no O1 H7 C9 125.5 1_455 1_455 1_455 no O1 H7 C10 102.3 1_455 1_455 1_455 no O1 H7 H1 46.1 1_455 1_455 1_455 no O1 H7 H1 112.4 1_455 1_455 1_455 no O1 H7 H4 136.6 1_455 1_455 1_455 no O1 H7 H5 129.2 1_455 1_455 1_455 no O1 H7 H6 135.6 1_455 1_455 1_455 no O1 H7 H7 75.5 1_455 1_455 1_455 no N1 H7 N2 127.0 . . . no N1 H7 C2 106.8 . . . no N1 H7 C3 47.2 . . . no N1 H7 C3 84.3 . . . no N1 H7 C4 20.6 . . . no N1 H7 C5 24.5 . . . no N1 H7 C6 169.3 . . . no N1 H7 C7 163.0 . . . no N1 H7 C9 105.4 . . . no N1 H7 C10 44.2 . . . no N1 H7 H1 66.8 . . . no N1 H7 H1 71.8 . . . no N1 H7 H4 88.9 . . . no N1 H7 H5 111.9 . . . no N1 H7 H6 53.2 . . . no N1 H7 H7 75.4 . . . no N2 H7 C2 23.3 3_655 3_655 3_655 no N2 H7 C3 110.6 3_655 3_655 3_655 no N2 H7 C3 42.7 3_655 3_655 3_655 no N2 H7 C4 128.2 3_655 3_655 3_655 no N2 H7 C5 128.7 3_655 3_655 3_655 no N2 H7 C6 59.2 3_655 3_655 3_655 no N2 H7 C7 64.8 3_655 3_655 3_655 no N2 H7 C9 42.3 3_655 3_655 3_655 no N2 H7 C10 170.8 3_655 3_655 3_655 no N2 H7 H1 101.8 3_655 3_655 3_655 no N2 H7 H1 56.0 3_655 3_655 3_655 no N2 H7 H4 54.9 3_655 3_655 3_655 no N2 H7 H5 49.6 3_655 3_655 3_655 no N2 H7 H6 140.9 3_655 3_655 3_655 no N2 H7 H7 154.2 3_655 3_655 3_655 no C2 H7 C3 106.7 3_655 3_655 3_655 no C2 H7 C3 25.5 3_655 3_655 3_655 no C2 H7 C4 114.1 3_655 3_655 3_655 no C2 H7 C5 105.4 3_655 3_655 3_655 no C2 H7 C6 81.0 3_655 3_655 3_655 no C2 H7 C7 81.4 3_655 3_655 3_655 no C2 H7 C9 27.1 3_655 3_655 3_655 no C2 H7 C10 147.9 3_655 3_655 3_655 no C2 H7 H1 105.8 3_655 3_655 3_655 no C2 H7 H1 35.2 3_655 3_655 3_655 no C2 H7 H4 34.3 3_655 3_655 3_655 no C2 H7 H5 40.0 3_655 3_655 3_655 no C2 H7 H6 121.8 3_655 3_655 3_655 no C2 H7 H7 177.4 3_655 3_655 3_655 no C3 H7 C3 82.7 . . . no C3 H7 C4 28.0 . . . no C3 H7 C5 71.6 . . . no C3 H7 C6 124.1 . . . no C3 H7 C7 145.7 . . . no C3 H7 C9 126.3 . . . no C3 H7 C10 66.0 . . . no C3 H7 H1 19.7 . . . no C3 H7 H1 80.6 . . . no C3 H7 H4 115.5 . . . no C3 H7 H5 140.5 . . . no C3 H7 H6 94.4 . . . no C3 H7 H7 73.7 . . . no C3 H7 C4 88.8 3_655 3_655 3_655 no C3 H7 C5 90.0 3_655 3_655 3_655 no C3 H7 C6 101.5 3_655 3_655 3_655 no C3 H7 C7 106.2 3_655 3_655 3_655 no C3 H7 C9 45.2 3_655 3_655 3_655 no C3 H7 C10 128.4 3_655 3_655 3_655 no C3 H7 H1 86.1 3_655 3_655 3_655 no C3 H7 H1 15.2 3_655 3_655 3_655 no C3 H7 H4 42.1 3_655 3_655 3_655 no C3 H7 H5 59.9 3_655 3_655 3_655 no C3 H7 H6 116.8 3_655 3_655 3_655 no C3 H7 H7 155.7 3_655 3_655 3_655 no C4 H7 C5 44.1 . . . no C4 H7 C6 149.2 . . . no C4 H7 C7 163.7 . . . no C4 H7 C9 121.1 . . . no C4 H7 C10 45.3 . . . no C4 H7 H1 46.9 . . . no C4 H7 H1 79.9 . . . no C4 H7 H4 105.4 . . . no C4 H7 H5 130.4 . . . no C4 H7 H6 67.4 . . . no C4 H7 H7 67.5 . . . no C5 H7 C6 161.3 . . . no C5 H7 C7 139.6 . . . no C5 H7 C9 93.2 . . . no C5 H7 C10 42.5 . . . no C5 H7 H1 90.9 . . . no C5 H7 H1 75.1 . . . no C5 H7 H4 77.3 . . . no C5 H7 H5 94.7 . . . no C5 H7 H6 32.8 . . . no C5 H7 H7 77.1 . . . no C6 H7 C7 22.5 7_455 7_455 7_455 no C6 H7 C9 84.9 7_455 7_455 7_455 no C6 H7 C10 129.9 7_455 7_455 7_455 no C6 H7 H1 104.4 7_455 7_455 7_455 no C6 H7 H1 115.2 7_455 7_455 7_455 no C6 H7 H4 101.4 7_455 7_455 7_455 no C6 H7 H5 78.8 7_455 7_455 7_455 no C6 H7 H6 129.1 7_455 7_455 7_455 no C6 H7 H7 96.7 7_455 7_455 7_455 no C7 H7 C9 75.0 7_455 7_455 7_455 no C7 H7 C10 123.1 7_455 7_455 7_455 no C7 H7 H1 126.1 7_455 7_455 7_455 no C7 H7 H1 116.1 7_455 7_455 7_455 no C7 H7 H4 90.3 7_455 7_455 7_455 no C7 H7 H5 64.7 7_455 7_455 7_455 no C7 H7 H6 109.8 7_455 7_455 7_455 no C7 H7 H7 96.8 7_455 7_455 7_455 no C9 H7 C10 131.9 3_655 3_655 3_655 no C9 H7 H1 131.1 3_655 3_655 3_655 no C9 H7 H1 45.9 3_655 3_655 3_655 no C9 H7 H4 16.6 3_655 3_655 3_655 no C9 H7 H5 14.7 3_655 3_655 3_655 no C9 H7 H6 98.6 3_655 3_655 3_655 no C9 H7 H7 154.1 3_655 3_655 3_655 no C10 H7 H1 77.6 . . . no C10 H7 H1 114.9 . . . no C10 H7 H4 117.9 . . . no C10 H7 H5 127.1 . . . no C10 H7 H6 35.2 . . . no C10 H7 H7 34.7 . . . no H1 H7 H1 88.9 . . . no H1 H7 H4 125.8 . . . no H1 H7 H5 145.5 . . . no H1 H7 H6 110.2 . . . no H1 H7 H7 73.7 . . . no H1 H7 H4 36.8 3_655 3_655 3_655 no H1 H7 H5 60.0 3_655 3_655 3_655 no H1 H7 H6 101.8 3_655 3_655 3_655 no H1 H7 H7 146.8 3_655 3_655 3_655 no H4 H7 H5 26.0 3_655 3_655 3_655 no H4 H7 H6 87.6 3_655 3_655 3_655 no H4 H7 H7 147.8 3_655 3_655 3_655 no H5 H7 H6 92.0 5_665 5_665 5_665 no H5 H7 H7 140.7 5_665 5_665 5_665 no H6 H7 H7 60.5 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F1 H5 2.5882 . 6_645 no F1 H5 2.9053 . 3_745 no F1 C9 3.194(7) . 4_655 no F1 F1 3.28(1) . 7_545 no F1 N2 3.502(7) . 3_745 no F1 C9 3.568(7) . 3_745 no O1 H1 2.2956 . 1_655 no O1 H2 2.6623 . 3_755 no O1 H2 2.6623 . 5_755 no O1 C3 3.166(6) . 1_655 no O1 C10 3.399(6) . 1_655 no O1 C6 3.536(5) . 3_755 no O1 C6 3.536(5) . 5_755 no N2 H2 2.7893 . 3_755 no N2 H2 2.7893 . 5_755 no N2 C6 3.359(5) . 3_755 no N2 C6 3.359(5) . 5_755 no C1 H2 2.9507 . 3_755 no C1 H2 2.9507 . 5_755 no C2 H7 2.9543 . 3_645 no C2 H7 2.9543 . 5_665 no H3 H6 2.5362 . 2 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== data_5 _database_code_CSD 200188 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 7.531(1) _cell_length_b 12.236(2) _cell_length_c 7.154(1) _cell_angle_alpha 106.27(1) _cell_angle_beta 100.1(10) _cell_angle_gamma 74.90(1) _cell_volume 607.2(7) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 2756 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 21.35 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description square _exptl_crystal_colour colourless _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.38 _exptl_crystal_density_diffrn 1.784 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 326.14 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H11 I N2 O ' _chemical_formula_moiety 'C12 H11 I N2 O ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 316.00 _exptl_absorpt_coefficient_mu 1.392mm-1 _exptl_absorpt_correction_type 'SORTAV (Blessing, 1995)' _exptl_special_details ; Tmin = 0.50, Tmax = 0.89 scan mode : 180 exposures \f = 1 \% ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.5608 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device KappaCCD _diffrn_measurement_method 'Data from \f = 1\%, \f scans' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? _diffrn_reflns_number 5982 _reflns_number_total 2756 _reflns_number_gt 1966 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.05020 _diffrn_reflns_av_sigmaI/netI 0.092 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 21.35 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 24 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 22 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 2 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; I 0 2 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom I(0) -1.23122(5) -0.52349(3) 0.25938(5) 0.06571(12) 1.000 . Uani d ? O(0) -0.7839(4) -1.0290(3) -0.0727(4) 0.0500(8) 1.000 . Uani d ? N(1) -0.7757(4) -0.9515(3) 0.2563(4) 0.0344(8) 1.000 . Uani d ? N(2) -0.7344(5) -1.1566(3) 0.1186(4) 0.0427(9) 1.000 . Uani d ? C(1) -0.7667(5) -1.0473(4) 0.0911(5) 0.0367(10) 1.000 . Uani d ? C(2) -0.7671(5) -0.9657(4) 0.4422(5) 0.0363(10) 1.000 . Uani d ? C(3) -0.7484(5) -1.0752(4) 0.4614(5) 0.0408(10) 1.000 . Uani d ? C(4) -0.7291(5) -1.1690(4) 0.2985(5) 0.0399(10) 1.000 . Uani d ? C(5) -0.7751(7) -0.8617(4) 0.6127(6) 0.0486(13) 1.000 . Uani d ? C(6) -0.6940(7) -1.2916(4) 0.3192(7) 0.060(1) 1.000 . Uani d ? C(7) -0.7984(5) -0.8371(4) 0.2234(5) 0.0375(10) 1.000 . Uani d ? C(8) -0.9659(5) -0.7587(3) 0.2389(5) 0.0372(10) 1.000 . Uani d ? C(9) -0.9830(6) -0.6487(4) 0.2140(5) 0.0436(11) 1.000 . Uani d ? C(10) -0.8336(8) -0.6175(5) 0.1665(7) 0.057(1) 1.000 . Uani d ? C(11) -0.6682(7) -0.6985(5) 0.1444(7) 0.058(2) 1.000 . Uani d ? C(12) -0.6467(6) -0.8092(5) 0.1744(6) 0.0479(12) 1.000 . Uani d ? H(1) -0.743(6) -1.088(4) 0.581(6) 0.044(10) 1.000 . Uiso d ? H(2) -0.888(9) -0.802(6) 0.593(8) 0.09(2) 1.000 . Uiso d ? H(3) -0.707(8) -0.830(6) 0.602(8) 0.08(2) 1.000 . Uiso d ? H(4) -0.771(6) -0.885(4) 0.730(6) 0.046(10) 1.000 . Uiso d ? H(5) -0.7924 -1.3267 0.2456 0.082 1.000 . Uiso c ? H(6) -0.5807 -1.3355 0.2698 0.082 1.000 . Uiso c ? H(7) -0.6884 -1.2908 0.4526 0.082 1.000 . Uiso c ? H(8) -1.070(6) -0.778(4) 0.276(6) 0.058(11) 1.000 . Uiso d ? H(9) -0.855(9) -0.537(7) 0.135(10) 0.12(2) 1.000 . Uiso d ? H(10) -0.551(8) -0.671(5) 0.134(7) 0.081(13) 1.000 . Uiso d ? H(11) -0.541(6) -0.865(4) 0.142(6) 0.051(11) 1.000 . Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I(0) 0.0711(3) 0.0454(2) 0.0726(3) 0.0016(2) 0.0092(2) 0.0146(2) O(0) 0.064(2) 0.059(2) 0.0261(12) -0.012(2) 0.0074(12) 0.0104(12) N(1) 0.033(2) 0.042(2) 0.027(1) -0.0067(13) 0.0038(11) 0.0085(13) N(2) 0.046(2) 0.043(2) 0.034(2) -0.005(2) 0.0069(13) 0.005(1) C(1) 0.033(2) 0.047(2) 0.028(2) -0.007(2) 0.0046(13) 0.006(2) C(2) 0.030(2) 0.049(2) 0.027(2) -0.005(2) 0.0040(13) 0.010(2) C(3) 0.043(2) 0.050(2) 0.031(2) -0.005(2) 0.004(2) 0.016(2) C(4) 0.032(2) 0.047(2) 0.039(2) -0.001(2) 0.005(2) 0.014(2) C(5) 0.059(3) 0.055(3) 0.031(2) -0.017(2) 0.004(2) 0.005(2) C(6) 0.076(3) 0.045(3) 0.057(3) -0.005(2) 0.016(2) 0.013(2) C(7) 0.042(2) 0.047(2) 0.026(2) -0.015(2) 0.002(1) 0.010(2) C(8) 0.039(2) 0.042(2) 0.033(2) -0.013(2) 0.003(2) 0.008(2) C(9) 0.050(2) 0.044(2) 0.035(2) -0.014(2) 0.001(2) 0.009(2) C(10) 0.076(3) 0.052(3) 0.054(2) -0.028(3) 0.008(2) 0.014(2) C(11) 0.061(3) 0.072(3) 0.057(3) -0.034(3) 0.013(2) 0.018(2) C(12) 0.040(2) 0.064(3) 0.044(2) -0.016(2) 0.008(2) 0.012(2) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]' _refine_ls_hydrogen_treatment partially _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1966 _refine_ls_number_parameters 177 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_all 0.0540 _refine_ls_wR_factor_ref 0.0540 _refine_ls_goodness_of_fit_all 1.477 _refine_ls_goodness_of_fit_ref 1.480 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_min -1.43 _refine_diff_density_max 1.23 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag I(0) C9 2.096(7) . . ? I(0) H6 3.01 . . no I(0) C8 3.028(5) . . ? I(0) C10 3.034(13) . . ? I(0) H8 3.06(6) . . no I(0) H9 3.07(8) . . no I(0) H10 3.23(7) . . no I(0) H9 3.31(8) . . no I(0) H5 3.58 . . no I(0) H7 3.68 . . no I(0) H6 3.88 . . no I(0) C6 3.882(9) . . ? O(0) C1 1.232(6) . . ? O(0) N2 2.272(7) . . ? O(0) N1 2.274(5) . . ? O(0) H1 2.43(5) . . no O(0) H11 2.51(6) . . no O(0) H4 2.58(6) . . no O(0) C7 2.678(6) . . ? O(0) H8 2.79(6) . . no O(0) H11 2.99(6) . . no O(0) C12 3.093(12) . . ? O(0) C1 3.257(6) . . ? O(0) C3 3.267(7) . . ? O(0) N1 3.39(2) . . ? O(0) C12 3.41(1) . . ? O(0) C8 3.427(13) . . ? O(0) O 3.43(2) . . ? O(0) C4 3.458(8) . . ? O(0) C5 3.459(7) . . ? O(0) C8 3.52(2) . . ? O(0) C2 3.532(5) . . ? O(0) N2 3.760(8) . . ? O(0) C7 3.77(2) . . ? O(0) C2 3.791(5) . . ? O(0) H8 3.80(6) . . no O(0) H10 3.83(7) . . no N1 C2 1.377(5) . . ? N1 C1 1.409(5) . . ? N1 C7 1.446(6) . . ? N1 C3 2.338(6) . . ? N1 N2 2.383(6) . . ? N1 C12 2.443(8) . . ? N1 C8 2.444(6) . . ? N1 C5 2.477(6) . . ? N1 H3 2.55(7) . . no N1 H11 2.62(5) . . no N1 H8 2.63(6) . . no N1 C4 2.688(6) . . ? N1 H2 2.70(7) . . no N1 H1 3.16(5) . . no N1 H4 3.25(5) . . no N1 C9 3.701(7) . . ? N1 C11 3.714(7) . . ? N1 H11 3.86(6) . . no N1 H1 3.87(5) . . no N1 C1 3.88(4) . . ? N2 C4 1.330(6) . . ? N2 C1 1.360(6) . . ? N2 C3 2.384(6) . . ? N2 C6 2.407(8) . . ? N2 H6 2.62 . . no N2 H5 2.65 . . no N2 C2 2.782(7) . . ? N2 H8 2.95(6) . . no N2 H10 3.03(7) . . no N2 H11 3.13(5) . . no N2 H7 3.18 . . no N2 H1 3.19(5) . . no N2 C8 3.23(3) . . ? N2 H3 3.56(8) . . no N2 C11 3.63(3) . . ? N2 C9 3.68(3) . . ? N2 C7 3.685(7) . . ? N2 C12 3.71(3) . . ? N2 H4 3.89(5) . . no C1 C4 2.318(7) . . ? C1 C2 2.429(6) . . ? C1 C7 2.442(7) . . ? C1 C3 2.741(6) . . ? C1 H11 2.89(6) . . no C1 H11 3.05(5) . . no C1 C12 3.141(8) . . ? C1 H8 3.18(6) . . no C1 C8 3.397(11) . . ? C1 C1 3.54(2) . . ? C1 H8 3.54(6) . . no C1 H1 3.57(5) . . no C1 C8 3.60(2) . . ? C1 H1 3.65(5) . . no C1 H4 3.67(6) . . no C1 C6 3.670(9) . . ? C1 C12 3.71(3) . . ? C1 H10 3.76(7) . . no C1 C5 3.787(7) . . ? C2 C3 1.354(7) . . ? C2 C5 1.492(7) . . ? C2 H3 1.85(8) . . no C2 H1 1.97(5) . . no C2 H4 2.02(5) . . no C2 H2 2.05(8) . . no C2 C4 2.372(7) . . ? C2 C7 2.458(7) . . ? C2 H8 3.12(6) . . no C2 C8 3.18(1) . . ? C2 C12 3.425(11) . . ? C2 H1 3.56(5) . . no C2 H11 3.59(5) . . no C2 C3 3.712(13) . . ? C2 C6 3.747(8) . . ? C2 H3 3.79(8) . . no C2 C2 3.88(2) . . ? C2 H7 3.89 . . no C3 H1 0.91(5) . . no C3 C4 1.385(7) . . ? C3 C5 2.501(8) . . ? C3 C6 2.507(8) . . ? C3 H7 2.54 . . no C3 H4 2.56(5) . . no C3 H3 2.96(8) . . no C3 H5 3.11 . . no C3 H6 3.11 . . no C3 H2 3.15(9) . . no C3 H2 3.38(7) . . no C3 H11 3.39(6) . . no C3 H3 3.39(7) . . no C3 H8 3.56(6) . . no C3 C7 3.677(7) . . ? C3 H4 3.75(5) . . no C3 C5 3.782(12) . . ? C3 C3 3.819(13) . . ? C3 H1 3.84(5) . . no C3 C12 3.85(4) . . ? C4 C6 1.498(8) . . ? C4 H1 2.00(5) . . no C4 H7 2.02 . . no C4 H5 2.02 . . no C4 H6 2.02 . . no C4 H3 3.24(7) . . no C4 H2 3.25(7) . . no C4 H4 3.63(5) . . no C4 C5 3.764(8) . . ? C4 C5 3.802(13) . . ? C4 H10 3.82(7) . . no C4 C5 3.84(1) . . ? C4 H8 3.90(6) . . no C5 H3 0.74(7) . . no C5 H4 0.95(5) . . no C5 H2 0.99(9) . . no C5 H1 2.66(5) . . no C5 C7 2.855(7) . . ? C5 H8 3.18(6) . . no C5 C8 3.23(2) . . ? C5 H5 3.59 . . no C5 C12 3.70(2) . . ? C5 H1 3.80(5) . . no C5 C11 3.82(2) . . ? C5 C12 3.87(2) . . ? C5 H6 3.89 . . no C5 H11 3.90(6) . . no C6 H7 0.95 . . no C6 H6 0.95 . . no C6 H5 0.95 . . no C6 H1 2.65(5) . . no C6 H2 3.17(8) . . no C6 H9 3.37(9) . . no C6 H8 3.45(6) . . no C6 H3 3.60(7) . . no C6 H10 3.87(7) . . no C7 C8 1.372(7) . . ? C7 C12 1.398(8) . . ? C7 H11 2.04(5) . . no C7 H8 2.05(6) . . no C7 C9 2.373(7) . . ? C7 C11 2.398(8) . . ? C7 H3 2.66(7) . . no C7 H2 2.73(7) . . no C7 C10 2.768(8) . . ? C7 H10 3.33(7) . . no C7 H4 3.45(5) . . no C7 H4 3.79(6) . . no C7 H9 3.80(10) . . no C8 H8 0.97(5) . . no C8 C9 1.377(7) . . ? C8 C10 2.414(8) . . ? C8 C12 2.414(10) . . ? C8 H2 2.66(7) . . no C8 C11 2.774(12) . . ? C8 H3 3.15(8) . . no C8 H11 3.24(6) . . no C8 H9 3.34(10) . . no C8 H7 3.53 . . no C8 H1 3.81(5) . . no C8 H10 3.81(6) . . no C9 C10 1.399(9) . . ? C9 H8 2.04(6) . . no C9 H9 2.11(9) . . no C9 C11 2.394(12) . . ? C9 C12 2.774(9) . . ? C9 H10 3.33(7) . . no C9 H5 3.39 . . no C9 H2 3.58(8) . . no C9 H9 3.68(10) . . no C9 H11 3.69(6) . . no C10 H9 1.04(10) . . no C10 C11 1.378(10) . . ? C10 H10 2.10(7) . . no C10 C12 2.411(9) . . ? C10 H11 3.23(6) . . no C10 H8 3.29(6) . . no C10 H9 3.45(10) . . no C10 H5 3.53 . . no C10 H5 3.75 . . no C10 H4 3.83(5) . . no C11 H10 1.04(6) . . no C11 C12 1.393(9) . . ? C11 H11 2.01(6) . . no C11 H9 2.12(10) . . no C11 H4 3.30(5) . . no C11 H7 3.58 . . no C11 H8 3.75(6) . . no C11 H3 3.75(7) . . no C12 H11 0.92(6) . . no C12 H10 2.11(7) . . no C12 H4 3.10(6) . . no C12 H3 3.26(7) . . no C12 H1 3.28(6) . . no C12 H8 3.30(6) . . no C12 H9 3.36(10) . . no C12 H7 3.52 . . no C12 H2 3.73(7) . . no H1 H7 2.35 . . no H1 H4 2.39(7) . . no H1 H11 2.70(8) . . no H1 H8 2.89(7) . . no H1 H3 3.19(10) . . no H1 H5 3.28 . . no H1 H6 3.30 . . no H1 H2 3.31(9) . . no H1 H2 3.37(10) . . no H1 H3 3.64(9) . . no H2 H3 1.31(9) . . no H2 H4 1.60(10) . . no H2 H8 2.48(9) . . no H2 H5 2.76 . . no H2 H7 3.09 . . no H3 H4 1.47(8) . . no H3 H6 3.19 . . no H3 H8 3.32(10) . . no H3 H11 3.60(9) . . no H3 H7 3.78 . . no H3 H10 3.89(10) . . no H4 H11 3.13(8) . . no H4 H11 3.58(8) . . no H4 H5 3.61 . . no H4 H10 3.77(8) . . no H5 H6 1.55 . . no H5 H7 1.55 . . no H5 H9 2.61 . . no H5 H8 3.54 . . no H5 H9 3.81 . . no H6 H7 1.55 . . no H6 H10 3.24 . . no H6 H9 3.45 . . no H7 H8 2.70 . . no H7 H10 3.27 . . no H7 H11 3.44 . . no H7 H9 3.60 . . no H8 H10 3.58(9) . . no H8 H11 3.85(8) . . no H9 H10 2.45(11) . . no H9 H9 2.8(2) . . no H10 H11 2.37(9) . . no H11 H11 3.33(11) . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 I H6 171.5 . . . no C9 I C8 23.2(2) . . . ? C9 I C10 23.7(2) . . . ? C9 I H8 41.6(10) . . . no C9 I H9 43.3(19) . . . no C9 I H10 104.9(13) . . . no C9 I H9 82.4(18) . . . no C9 I H5 67.8 . . . no C9 I H7 84.2 . . . no C9 I H6 87.7 . . . no C9 I C6 177.5(2) . . . ? H6 I C8 162.0 1_465 1_465 1_465 no H6 I C10 149.8 1_465 1_465 1_465 no H6 I H8 144.1 1_465 1_465 1_465 no H6 I H9 130.2 1_465 1_465 1_465 no H6 I H10 77.4 1_465 1_465 1_465 no H6 I H9 89.1 1_465 1_465 1_465 no H6 I H5 105.6 1_465 1_465 1_465 no H6 I H7 103.6 1_465 1_465 1_465 no H6 I H6 87.3 1_465 1_465 1_465 no H6 I C6 6.2 1_465 1_465 1_465 no C8 I C10 46.9(1) . . . ? C8 I H8 18.4(10) . . . no C8 I H9 66.5(19) . . . no C8 I H10 85.0(13) . . . no C8 I H9 100.1(18) . . . no C8 I H5 71.9 . . . no C8 I H7 62.6 . . . no C8 I H6 85.0 . . . no C8 I C6 157.77(13) . . . ? C10 I H8 65.3(10) . . . no C10 I H9 19.6(19) . . . no C10 I H10 125.1(12) . . . no C10 I H9 65.7(17) . . . no C10 I H5 68.5 . . . no C10 I H7 106.0 . . . no C10 I H6 91.9 . . . no C10 I C6 155.2(2) . . . ? H8 I H9 84.8(22) . . . no H8 I H10 69.3(16) . . . no H8 I H9 113.5(20) . . . no H8 I H5 77.1 . . . no H8 I H7 46.1 . . . no H8 I H6 83.3 . . . no H8 I C6 139.4(10) . . . no H9 I H10 138.0(21) . . . no H9 I H9 51.6(30) . . . no H9 I H5 69.4 . . . no H9 I H7 124.7 . . . no H9 I H6 92.5 . . . no H9 I C6 135.6(19) . . . no H10 I H9 108.9(19) 1_455 1_455 1_455 no H10 I H5 72.9 1_455 1_455 1_455 no H10 I H7 55.9 1_455 1_455 1_455 no H10 I H6 53.3 1_455 1_455 1_455 no H10 I C6 74.8(13) 1_455 1_455 1_455 no H9 I H5 44.4 2_345 2_345 2_345 no H9 I H7 155.9 2_345 2_345 2_345 no H9 I H6 56.6 2_345 2_345 2_345 no H9 I C6 95.3(18) 2_345 2_345 2_345 no H5 I H7 111.8 2_335 2_335 2_335 no H5 I H6 23.6 2_335 2_335 2_335 no H5 I C6 109.8 2_335 2_335 2_335 no H7 I H6 103.0 2_336 2_336 2_336 no H7 I C6 97.6 2_336 2_336 2_336 no H6 I C6 90.2 2_335 2_335 2_335 no C1 O N2 30.3(3) . . . ? C1 O N1 32.9(3) . . . ? C1 O H1 153.1(13) . . . no C1 O H11 94.8(15) . . . no C1 O H4 146.0(12) . . . no C1 O C7 65.6(3) . . . ? C1 O H8 96.6(12) . . . no C1 O H11 81.0(12) . . . no C1 O C12 80.8(5) . . . ? C1 O C1 92.7(10) . . . ? C1 O C3 159.9(3) . . . ? C1 O N1 104.1(9) . . . ? C1 O C12 94.0(9) . . . ? C1 O C8 87.9(6) . . . ? C1 O O 71.6(9) . . . ? C1 O C4 18.1(3) . . . ? C1 O C5 153.0(3) . . . ? C1 O C8 74.3(4) . . . ? C1 O C2 21.6(3) . . . ? C1 O N2 103.6(10) . . . ? C1 O C7 90.4(9) . . . ? C1 O C2 171.8(3) . . . ? C1 O H8 68.4(10) . . . no C1 O H10 77.4(11) . . . no N2 O N1 63.2(2) . . . ? N2 O H1 123.7(13) . . . no N2 O H11 81.4(14) . . . no N2 O H4 168.5(11) . . . no N2 O C7 95.9(2) . . . ? N2 O H8 70.3(12) . . . no N2 O H11 103.0(12) . . . no N2 O C12 108.0(4) . . . ? N2 O C1 98.0(6) . . . ? N2 O C3 130.6(2) . . . ? N2 O N1 97.0(6) . . . ? N2 O C12 78.8(6) . . . ? N2 O C8 65.4(6) . . . ? N2 O O 79.7(5) . . . ? N2 O C4 12.4(1) . . . ? N2 O C5 169.1(2) . . . ? N2 O C8 103.4(2) . . . ? N2 O C2 51.9(2) . . . ? N2 O N2 116.2(6) . . . ? N2 O C7 76.4(7) . . . ? N2 O C2 150.6(2) . . . ? N2 O H8 94.9(9) . . . no N2 O H10 52.3(10) . . . no N1 O H1 167.6(11) . . . no N1 O H11 107.2(15) . . . no N1 O H4 114.1(11) . . . no N1 O C7 32.7(2) . . . ? N1 O H8 124.9(12) . . . no N1 O H11 57.9(11) . . . no N1 O C12 51.4(3) . . . ? N1 O C1 87.2(11) . . . ? N1 O C3 163.4(2) . . . ? N1 O N1 108.6(10) . . . ? N1 O C12 108.4(10) . . . ? N1 O C8 113.2(6) . . . ? N1 O O 69.6(10) . . . ? N1 O C4 51.0(2) . . . ? N1 O C5 121.0(2) . . . ? N1 O C8 43.7(4) . . . ? N1 O C2 11.37(13) . . . ? N1 O N2 87.4(10) . . . ? N1 O C7 106.3(8) . . . ? N1 O C2 144.1(2) . . . ? N1 O H8 42.8(10) . . . no N1 O H10 105.3(11) . . . no H1 O H11 66.3(19) 1_554 1_554 1_554 no H1 O H4 56.8(17) 1_554 1_554 1_554 no H1 O C7 138.4(12) 1_554 1_554 1_554 no H1 O H8 67.0(16) 1_554 1_554 1_554 no H1 O H11 109.8(16) 1_554 1_554 1_554 no H1 O C12 116.9(12) 1_554 1_554 1_554 no H1 O C1 101.1(16) 1_554 1_554 1_554 no H1 O C3 6.9(13) 1_554 1_554 1_554 no H1 O N1 81.6(15) 1_554 1_554 1_554 no H1 O C12 65.8(16) 1_554 1_554 1_554 no H1 O C8 79.1(13) 1_554 1_554 1_554 no H1 O O 120.2(15) 1_554 1_554 1_554 no H1 O C4 136.1(13) 1_554 1_554 1_554 no H1 O C5 50.1(13) 1_554 1_554 1_554 no H1 O C8 132.5(13) 1_554 1_554 1_554 no H1 O C2 170.7(12) 1_554 1_554 1_554 no H1 O N2 97.1(16) 1_554 1_554 1_554 no H1 O C7 85.8(14) 1_554 1_554 1_554 no H1 O C2 27.2(13) 1_554 1_554 1_554 no H1 O H8 137.8(16) 1_554 1_554 1_554 no H1 O H10 76.2(17) 1_554 1_554 1_554 no H11 O H4 89.2(17) 2_435 2_435 2_435 no H11 O C7 113.3(14) 2_435 2_435 2_435 no H11 O H8 92.9(18) 2_435 2_435 2_435 no H11 O H11 73.8(19) 2_435 2_435 2_435 no H11 O C12 91.0(14) 2_435 2_435 2_435 no H11 O C1 163.1(12) 2_435 2_435 2_435 no H11 O C3 70.4(15) 2_435 2_435 2_435 no H11 O N1 138.8(12) 2_435 2_435 2_435 no H11 O C12 4.0(13) 2_435 2_435 2_435 no H11 O C8 104.2(13) 2_435 2_435 2_435 no H11 O O 160.0(13) 2_435 2_435 2_435 no H11 O C4 88.0(14) 2_435 2_435 2_435 no H11 O C5 87.7(14) 2_435 2_435 2_435 no H11 O C8 132.7(14) 2_435 2_435 2_435 no H11 O C2 104.4(15) 2_435 2_435 2_435 no H11 O N2 161.4(12) 2_435 2_435 2_435 no H11 O C7 125.0(13) 2_435 2_435 2_435 no H11 O C2 78.9(15) 2_435 2_435 2_435 no H11 O H8 144.1(15) 2_435 2_435 2_435 no H11 O H10 37.0(16) 2_435 2_435 2_435 no H4 O C7 81.8(11) 1_554 1_554 1_554 no H4 O H8 116.9(16) 1_554 1_554 1_554 no H4 O H11 67.8(15) 1_554 1_554 1_554 no H4 O C12 65.4(12) 1_554 1_554 1_554 no H4 O C1 93.0(12) 1_554 1_554 1_554 no H4 O C3 50.3(11) 1_554 1_554 1_554 no H4 O N1 94.4(12) 1_554 1_554 1_554 no H4 O C12 92.1(12) 1_554 1_554 1_554 no H4 O C8 123.8(12) 1_554 1_554 1_554 no H4 O O 110.3(12) 1_554 1_554 1_554 no H4 O C4 162.8(11) 1_554 1_554 1_554 no H4 O C5 7.0(11) 1_554 1_554 1_554 no H4 O C8 78.3(12) 1_554 1_554 1_554 no H4 O C2 125.4(11) 1_554 1_554 1_554 no H4 O N2 74.0(12) 1_554 1_554 1_554 no H4 O C7 114.6(12) 1_554 1_554 1_554 no H4 O C2 30.0(11) 1_554 1_554 1_554 no H4 O H8 88.9(14) 1_554 1_554 1_554 no H4 O H10 121.4(15) 1_554 1_554 1_554 no C7 O H8 148.6(11) . . . no C7 O H11 41.7(11) . . . no C7 O C12 26.8(3) . . . ? C7 O C1 83.6(8) . . . ? C7 O C3 132.1(2) . . . ? C7 O N1 107.9(7) . . . ? C7 O C12 116.5(8) . . . ? C7 O C8 135.0(5) . . . ? C7 O O 75.2(7) . . . ? C7 O C4 83.6(2) . . . ? C7 O C5 88.7(2) . . . ? C7 O C8 20.4(2) . . . ? C7 O C2 44.01(13) . . . ? C7 O N2 72.9(8) . . . ? C7 O C7 118.6(6) . . . ? C7 O C2 111.9(2) . . . ? C7 O H8 31.1(9) . . . no C7 O H10 130.4(11) . . . no H8 O H11 166.1(17) 2_335 2_335 2_335 no H8 O C12 175.5(11) 2_335 2_335 2_335 no H8 O C1 71.2(13) 2_335 2_335 2_335 no H8 O C3 71.6(11) 2_335 2_335 2_335 no H8 O N1 49.3(12) 2_335 2_335 2_335 no H8 O C12 89.1(12) 2_335 2_335 2_335 no H8 O C8 13.6(11) 2_335 2_335 2_335 no H8 O O 74.6(12) 2_335 2_335 2_335 no H8 O C4 80.2(12) 2_335 2_335 2_335 no H8 O C5 110.2(12) 2_335 2_335 2_335 no H8 O C8 133.5(11) 2_335 2_335 2_335 no H8 O C2 114.8(12) 2_335 2_335 2_335 no H8 O N2 87.8(13) 2_335 2_335 2_335 no H8 O C7 32.2(12) 2_335 2_335 2_335 no H8 O C2 89.1(12) 2_335 2_335 2_335 no H8 O H8 119.6(10) 2_335 2_335 2_335 no H8 O H10 63.3(15) 2_335 2_335 2_335 no H11 O C12 17.3(11) . . . no H11 O C1 122.4(12) . . . no H11 O C3 106.6(11) . . . no H11 O N1 144.6(12) . . . no H11 O C12 77.5(12) . . . no H11 O C8 168.4(11) . . . no H11 O O 116.9(11) . . . no H11 O C4 95.1(12) . . . no H11 O C5 73.9(11) . . . no H11 O C8 59.1(11) . . . no H11 O C2 66.2(11) . . . no H11 O N2 106.1(13) . . . no H11 O C7 160.2(11) . . . no H11 O C2 92.1(11) . . . no H11 O H8 72.3(14) . . . no H11 O H10 103.0(16) . . . no C12 O C1 105.1(6) . . . ? C12 O C3 112.0(3) . . . ? C12 O N1 127.6(5) . . . ? C12 O C12 94.7(5) . . . ? C12 O C8 161.8(3) . . . ? C12 O O 101.0(5) . . . ? C12 O C4 97.6(4) . . . ? C12 O C5 72.2(3) . . . ? C12 O C8 42.2(1) . . . ? C12 O C2 61.8(3) . . . ? C12 O N2 89.2(6) . . . ? C12 O C7 143.7(4) . . . ? C12 O C2 93.9(3) . . . ? C12 O H8 56.0(9) . . . no C12 O H10 119.4(11) . . . no C1 O C3 98.4(11) 2_335 2_335 2_335 ? C1 O N1 24.4(2) 2_335 2_335 2_335 ? C1 O C12 159.8(2) 2_335 2_335 2_335 ? C1 O C8 61.0(3) 2_335 2_335 2_335 ? C1 O O 21.0(2) 2_335 2_335 2_335 ? C1 O C4 94.6(8) 2_335 2_335 2_335 ? C1 O C5 92.4(7) 2_335 2_335 2_335 ? C1 O C8 64.0(6) 2_335 2_335 2_335 ? C1 O C2 87.9(11) 2_335 2_335 2_335 ? C1 O N2 20.80(11) 2_335 2_335 2_335 ? C1 O C7 39.8(2) 2_335 2_335 2_335 ? C1 O C2 94.7(10) 2_335 2_335 2_335 ? C1 O H8 52.8(10) 2_335 2_335 2_335 no C1 O H10 131.5(10) 2_335 2_335 2_335 no C3 O N1 80.7(9) 1_554 1_554 1_554 ? C3 O C12 70.3(10) 1_554 1_554 1_554 ? C3 O C8 83.0(5) 1_554 1_554 1_554 ? C3 O O 118.4(9) 1_554 1_554 1_554 ? C3 O C4 142.9(2) 1_554 1_554 1_554 ? C3 O C5 43.54(13) 1_554 1_554 1_554 ? C3 O C8 125.7(4) 1_554 1_554 1_554 ? C3 O C2 172.4(2) 1_554 1_554 1_554 ? C3 O N2 92.3(10) 1_554 1_554 1_554 ? C3 O C7 87.5(8) 1_554 1_554 1_554 ? C3 O C2 20.43(12) 1_554 1_554 1_554 ? C3 O H8 131.4(10) 1_554 1_554 1_554 no C3 O H10 82.7(11) 1_554 1_554 1_554 no N1 O C12 135.7(2) 2_335 2_335 2_335 ? N1 O C8 42.0(2) 2_335 2_335 2_335 ? N1 O O 38.95(10) 2_335 2_335 2_335 ? N1 O C4 98.9(7) 2_335 2_335 2_335 ? N1 O C5 91.1(7) 2_335 2_335 2_335 ? N1 O C8 88.0(5) 2_335 2_335 2_335 ? N1 O C2 106.6(10) 2_335 2_335 2_335 ? N1 O N2 38.5(2) 2_335 2_335 2_335 ? N1 O C7 22.46(13) 2_335 2_335 2_335 ? N1 O C2 84.0(9) 2_335 2_335 2_335 ? N1 O H8 77.1(9) 2_335 2_335 2_335 no N1 O H10 112.4(10) 2_335 2_335 2_335 no C12 O C8 100.2(3) 2_435 2_435 2_435 ? C12 O O 156.5(2) 2_435 2_435 2_435 ? C12 O C4 86.1(7) 2_435 2_435 2_435 ? C12 O C5 90.2(6) 2_435 2_435 2_435 ? C12 O C8 136.1(6) 2_435 2_435 2_435 ? C12 O C2 104.9(10) 2_435 2_435 2_435 ? C12 O N2 162.4(1) 2_435 2_435 2_435 ? C12 O C7 121.1(2) 2_435 2_435 2_435 ? C12 O C2 80.2(9) 2_435 2_435 2_435 ? C12 O H8 146.9(10) 2_435 2_435 2_435 no C12 O H10 33.2(10) 2_435 2_435 2_435 no C8 O O 61.7(3) 2_335 2_335 2_335 ? C8 O C4 73.3(6) 2_335 2_335 2_335 ? C8 O C5 117.7(5) 2_335 2_335 2_335 ? C8 O C8 120.8(3) 2_335 2_335 2_335 ? C8 O C2 103.9(6) 2_335 2_335 2_335 ? C8 O N2 79.6(4) 2_335 2_335 2_335 ? C8 O C7 21.3(2) 2_335 2_335 2_335 ? C8 O C2 98.8(5) 2_335 2_335 2_335 ? C8 O H8 106.6(9) 2_335 2_335 2_335 no C8 O H10 71.2(10) 2_335 2_335 2_335 no O O C4 74.6(7) 2_335 2_335 2_335 ? O O C5 111.1(6) 2_335 2_335 2_335 ? O O C8 59.1(5) 2_335 2_335 2_335 ? O O C2 68.4(10) 2_335 2_335 2_335 ? O O N2 36.49(13) 2_335 2_335 2_335 ? O O C7 43.3(1) 2_335 2_335 2_335 ? O O C2 115.7(8) 2_335 2_335 2_335 ? O O H8 45.0(10) 2_335 2_335 2_335 no O O H10 123.5(10) 2_335 2_335 2_335 no C4 O C5 168.9(2) . . . ? C4 O C8 91.2(3) . . . ? C4 O C2 39.7(2) . . . ? C4 O N2 110.4(8) . . . ? C4 O C7 80.7(8) . . . ? C4 O C2 162.7(2) . . . ? C4 O H8 83.4(9) . . . no C4 O H10 63.0(11) . . . no C5 O C8 84.2(3) 1_554 1_554 1_554 ? C5 O C2 132.4(2) 1_554 1_554 1_554 ? C5 O N2 74.6(7) 1_554 1_554 1_554 ? C5 O C7 110.1(7) 1_554 1_554 1_554 ? C5 O C2 23.18(12) 1_554 1_554 1_554 ? C5 O H8 94.1(9) 1_554 1_554 1_554 no C5 O H10 117.6(11) 1_554 1_554 1_554 no C8 O C2 53.6(3) . . . ? C8 O N2 52.5(6) . . . ? C8 O C7 101.5(5) . . . ? C8 O C2 106.0(3) . . . ? C8 O H8 14.6(8) . . . no C8 O H10 148.4(10) . . . no C2 O N2 92.1(10) . . . ? C2 O C7 100.1(9) . . . ? C2 O C2 155.3(2) . . . ? C2 O H8 50.2(10) . . . no C2 O H10 96.3(11) . . . no N2 O C7 58.6(2) 2_335 2_335 2_335 ? N2 O C2 82.5(9) 2_335 2_335 2_335 ? N2 O H8 45.8(10) 2_335 2_335 2_335 no N2 O H10 150.8(10) 2_335 2_335 2_335 no C7 O C2 97.5(8) 2_335 2_335 2_335 ? C7 O H8 88.0(9) 2_335 2_335 2_335 no C7 O H10 92.3(10) 2_335 2_335 2_335 no C2 O H8 113.8(10) 1_554 1_554 1_554 no C2 O H10 100.1(11) 1_554 1_554 1_554 no H8 O H10 145.8(12) . . . no C2 N1 C1 121.3(4) . . . ? C2 N1 C7 121.0(4) . . . ? C2 N1 O 149.6(3) . . . ? C2 N1 C3 30.8(3) . . . ? C2 N1 N2 91.4(3) . . . ? C2 N1 C12 125.0(5) . . . ? C2 N1 C8 109.3(6) . . . ? C2 N1 C5 31.7(3) . . . ? C2 N1 H3 44.8(18) . . . no C2 N1 H11 124.6(13) . . . no C2 N1 H8 97.2(14) . . . no C2 N1 C4 61.8(3) . . . ? C2 N1 H2 47.8(18) . . . no C2 N1 H1 23.0(10) . . . no C2 N1 H4 20.6(10) . . . no C2 N1 O 101.9(9) . . . ? C2 N1 C9 113.6(5) . . . ? C2 N1 C11 124.6(4) . . . ? C2 N1 H11 127.3(10) . . . no C2 N1 H1 66.7(12) . . . no C2 N1 C1 119.8(7) . . . ? C1 N1 C7 117.6(3) . . . ? C1 N1 O 28.4(2) . . . ? C1 N1 C3 90.5(3) . . . ? C1 N1 N2 30.0(2) . . . ? C1 N1 C12 106.1(5) . . . ? C1 N1 C8 121.3(6) . . . ? C1 N1 C5 153.0(3) . . . ? C1 N1 H3 160.3(19) . . . no C1 N1 H11 93.5(13) . . . no C1 N1 H8 119.1(14) . . . no C1 N1 C4 59.6(3) . . . ? C1 N1 H2 159.5(16) . . . no C1 N1 H1 98.3(9) . . . no C1 N1 H4 141.9(10) . . . no C1 N1 O 72.5(8) . . . ? C1 N1 C9 121.7(5) . . . ? C1 N1 C11 111.1(3) . . . ? C1 N1 H11 38.6(9) . . . no C1 N1 H1 103.7(11) . . . no C1 N1 C1 65.5(6) . . . ? C7 N1 O 89.2(3) . . . ? C7 N1 C3 151.9(3) . . . ? C7 N1 N2 147.5(3) . . . ? C7 N1 C12 30.2(3) . . . ? C7 N1 C8 29.0(3) . . . ? C7 N1 C5 89.4(3) . . . ? C7 N1 H3 78.3(19) . . . no C7 N1 H11 50.6(13) . . . no C7 N1 H8 50.7(13) . . . no C7 N1 C4 177.1(3) . . . ? C7 N1 H2 75.6(17) . . . no C7 N1 H1 144.1(9) . . . no C7 N1 H4 100.4(10) . . . no C7 N1 O 93.9(3) . . . ? C7 N1 C9 18.3(2) . . . ? C7 N1 C11 19.3(2) . . . ? C7 N1 H11 99.6(9) . . . no C7 N1 H1 98.8(8) . . . no C7 N1 C1 83.3(3) . . . ? O N1 C3 118.8(2) . . . ? O N1 N2 58.4(2) . . . ? O N1 C12 81.9(4) . . . ? O N1 C8 96.3(6) . . . ? O N1 C5 178.1(3) . . . ? O N1 H3 163.1(16) . . . no O N1 H11 74.9(13) . . . no O N1 H8 101.3(14) . . . no O N1 C4 87.9(2) . . . ? O N1 H2 156.8(19) . . . no O N1 H1 126.6(9) . . . no O N1 H4 170.1(10) . . . no O N1 O 71.4(10) . . . ? O N1 C9 94.5(5) . . . ? O N1 C11 84.6(3) . . . ? O N1 H11 38.5(10) . . . no O N1 H1 109.5(12) . . . no O N1 C1 57.0(7) . . . ? C3 N1 N2 60.6(2) . . . ? C3 N1 C12 146.8(4) . . . ? C3 N1 C8 134.5(5) . . . ? C3 N1 C5 62.5(2) . . . ? C3 N1 H3 74.5(18) . . . no C3 N1 H11 134.3(14) . . . no C3 N1 H8 116.2(13) . . . no C3 N1 C4 31.0(2) . . . ? C3 N1 H2 77.1(18) . . . no C3 N1 H1 7.8(9) . . . no C3 N1 H4 51.4(10) . . . no C3 N1 O 93.7(6) . . . ? C3 N1 C9 141.8(4) . . . ? C3 N1 C11 151.6(3) . . . ? C3 N1 H11 103.8(9) . . . no C3 N1 H1 71.5(10) . . . no C3 N1 C1 109.6(5) . . . ? N2 N1 C12 129.7(4) . . . ? N2 N1 C8 145.4(4) . . . ? N2 N1 C5 123.1(3) . . . ? N2 N1 H3 132.6(19) . . . no N2 N1 H11 111.7(13) . . . no N2 N1 H8 132.5(13) . . . no N2 N1 C4 29.6(1) . . . ? N2 N1 H2 135.8(17) . . . no N2 N1 H1 68.4(9) . . . no N2 N1 H4 112.0(10) . . . no N2 N1 O 79.2(3) . . . ? N2 N1 C9 149.6(3) . . . ? N2 N1 C11 137.6(3) . . . ? N2 N1 H11 54.1(8) . . . no N2 N1 H1 95.0(9) . . . no N2 N1 C1 80.9(3) . . . ? C12 N1 C8 59.2(3) . . . ? C12 N1 C5 97.5(5) . . . ? C12 N1 H3 81.6(17) . . . no C12 N1 H11 20.5(13) . . . no C12 N1 H8 80.9(13) . . . no C12 N1 C4 148.3(3) . . . ? C12 N1 H2 92.8(17) . . . no C12 N1 H1 142.3(10) . . . no C12 N1 H4 107.5(10) . . . no C12 N1 O 118.5(3) . . . ? C12 N1 C9 48.6(2) . . . ? C12 N1 C11 10.9(2) . . . ? C12 N1 H11 75.6(9) . . . no C12 N1 H1 128.9(8) . . . no C12 N1 C1 103.5(2) . . . ? C8 N1 C5 81.9(7) . . . ? C8 N1 H3 78.3(20) . . . no C8 N1 H11 79.5(14) . . . no C8 N1 H8 21.7(12) . . . no C8 N1 C4 152.3(2) . . . ? C8 N1 H2 62.1(19) . . . no C8 N1 H1 128.5(10) . . . no C8 N1 H4 91.3(12) . . . no C8 N1 O 69.8(2) . . . ? C8 N1 C9 10.7(1) . . . ? C8 N1 C11 48.3(2) . . . ? C8 N1 H11 121.4(9) . . . no C8 N1 H1 70.0(8) . . . no C8 N1 C1 64.8(2) . . . ? C5 N1 H3 16.8(15) . . . no C5 N1 H11 105.1(13) . . . no C5 N1 H8 76.8(14) . . . no C5 N1 C4 93.5(2) . . . ? C5 N1 H2 21.4(18) . . . no C5 N1 H1 54.7(9) . . . no C5 N1 H4 11.1(10) . . . no C5 N1 O 107.4(10) . . . ? C5 N1 C9 83.8(5) . . . ? C5 N1 C11 94.5(3) . . . ? C5 N1 H11 143.0(10) . . . no C5 N1 H1 69.5(12) . . . no C5 N1 C1 121.6(8) . . . ? H3 N1 H11 88.3(20) . . . no H3 N1 H8 79.6(23) . . . no H3 N1 C4 104.4(19) . . . no H3 N1 H2 28.6(20) . . . no H3 N1 H1 66.9(20) . . . no H3 N1 H4 25.9(18) . . . no H3 N1 O 120.3(18) . . . no H3 N1 C9 77.2(20) . . . no H3 N1 C11 79.9(18) . . . no H3 N1 H11 132.1(18) . . . no H3 N1 H1 84.0(19) . . . no H3 N1 C1 131.3(18) . . . no H11 N1 H8 101.2(19) . . . no H11 N1 C4 127.7(13) . . . no H11 N1 H2 106.9(21) . . . no H11 N1 H1 133.2(16) . . . no H11 N1 H4 112.8(16) . . . no H11 N1 O 130.8(13) . . . no H11 N1 C9 68.9(13) . . . no H11 N1 C11 31.4(13) . . . no H11 N1 H11 58.1(19) . . . no H11 N1 H1 149.4(16) . . . no H11 N1 C1 113.4(12) . . . no H8 N1 C4 130.7(13) . . . no H8 N1 H2 55.5(23) . . . no H8 N1 H1 111.7(16) . . . no H8 N1 H4 83.6(17) . . . no H8 N1 O 53.4(12) . . . no H8 N1 C9 32.3(13) . . . no H8 N1 C11 70.0(13) . . . no H8 N1 H11 135.4(15) . . . no H8 N1 H1 48.3(15) . . . no H8 N1 C1 54.4(12) . . . no C4 N1 H2 107.3(17) . . . no C4 N1 H1 38.8(9) . . . no C4 N1 H4 82.4(10) . . . no C4 N1 O 85.9(2) . . . ? C4 N1 C9 163.0(2) . . . ? C4 N1 C11 159.1(2) . . . ? C4 N1 H11 77.7(9) . . . no C4 N1 H1 82.8(8) . . . no C4 N1 C1 95.8(2) . . . ? H2 N1 H1 69.6(20) . . . no H2 N1 H4 29.4(21) . . . no H2 N1 O 91.8(18) . . . no H2 N1 C9 65.8(18) . . . no H2 N1 C11 86.3(17) . . . no H2 N1 H11 160.3(19) . . . no H2 N1 H1 57.1(19) . . . no H2 N1 C1 103.1(18) . . . no H1 N1 H4 43.6(13) . . . no H1 N1 O 95.9(11) . . . no H1 N1 C9 134.9(10) . . . no H1 N1 C11 145.3(9) . . . no H1 N1 H11 110.1(13) . . . no H1 N1 H1 69.6(16) . . . no H1 N1 C1 112.7(10) . . . no H4 N1 O 105.6(13) . . . no H4 N1 C9 94.1(11) . . . no H4 N1 C11 105.2(10) . . . no H4 N1 H11 139.5(13) . . . no H4 N1 H1 67.3(14) . . . no H4 N1 C1 121.8(11) . . . no O N1 C9 79.0(2) 2_335 2_335 2_335 ? O N1 C11 109.9(3) 2_335 2_335 2_335 ? O N1 H11 107.6(9) 2_335 2_335 2_335 no O N1 H1 38.3(8) 2_335 2_335 2_335 no O N1 C1 17.9(2) 2_335 2_335 2_335 ? C9 N1 C11 37.7(2) . . . ? C9 N1 H11 114.2(9) . . . no C9 N1 H1 80.5(8) . . . no C9 N1 C1 71.9(2) . . . ? C11 N1 H11 84.3(9) . . . no C11 N1 H1 118.1(8) . . . no C11 N1 C1 96.4(2) . . . ? H11 N1 H1 142.2(12) 2_435 2_435 2_435 no H11 N1 C1 95.1(9) 2_435 2_435 2_435 no H1 N1 C1 54.8(8) 2_336 2_336 2_336 no C4 N2 C1 119.1(4) . . . ? C4 N2 O 146.2(4) . . . ? C4 N2 N1 88.0(3) . . . ? C4 N2 C3 29.3(3) . . . ? C4 N2 C6 33.9(3) . . . ? C4 N2 H6 49.4 . . . no C4 N2 H5 48.3 . . . no C4 N2 C2 58.3(3) . . . ? C4 N2 H8 140.0(12) . . . no C4 N2 H10 116.8(14) . . . no C4 N2 H11 137.6(12) . . . no C4 N2 H7 22.7 . . . no C4 N2 H1 20.5(10) . . . no C4 N2 C8 123.2(6) . . . ? C4 N2 H3 65.4(14) . . . no C4 N2 C11 118.2(8) . . . ? C4 N2 C9 107.5(6) . . . ? C4 N2 C7 100.2(3) . . . ? C4 N2 C12 130.5(7) . . . ? C4 N2 O 98.7(10) . . . ? C4 N2 H4 86.5(13) . . . no C1 N2 O 27.2(2) . . . ? C1 N2 N1 31.2(2) . . . ? C1 N2 C3 89.8(3) . . . ? C1 N2 C6 152.9(3) . . . ? C1 N2 H6 158.7 . . . no C1 N2 H5 156.7 . . . no C1 N2 C2 60.8(3) . . . ? C1 N2 H8 86.8(12) . . . no C1 N2 H10 112.0(13) . . . no C1 N2 H11 67.5(11) . . . no C1 N2 H7 141.8 . . . no C1 N2 H1 98.6(10) . . . no C1 N2 C8 94.4(4) . . . ? C1 N2 H3 99.6(14) . . . no C1 N2 C11 100.9(3) . . . ? C1 N2 C9 116.1(5) . . . ? C1 N2 C7 19.1(2) . . . ? C1 N2 C12 79.1(3) . . . ? C1 N2 O 58.3(3) . . . ? C1 N2 H4 83.2(9) . . . no O N2 N1 58.4(2) . . . ? O N2 C3 117.0(3) . . . ? O N2 C6 177.9(3) . . . ? O N2 H6 160.3 . . . no O N2 H5 157.1 . . . no O N2 C2 88.0(2) . . . ? O N2 H8 63.1(12) . . . no O N2 H10 91.3(13) . . . no O N2 H11 52.7(11) . . . no O N2 H7 168.8 . . . no O N2 H1 125.7(10) . . . no O N2 C8 74.8(4) . . . ? O N2 H3 110.7(13) . . . no O N2 C11 84.2(4) . . . ? O N2 C9 95.8(5) . . . ? O N2 C7 46.30(13) . . . ? O N2 C12 64.3(3) . . . ? O N2 O 63.8(6) . . . ? O N2 H4 89.4(11) . . . no N1 N2 C3 58.7(2) . . . ? N1 N2 C6 121.8(2) . . . ? N1 N2 H6 131.7 . . . no N1 N2 H5 132.3 . . . no N1 N2 C2 29.7(1) . . . ? N1 N2 H8 114.6(12) . . . no N1 N2 H10 131.4(13) . . . no N1 N2 H11 87.8(11) . . . no N1 N2 H7 110.6 . . . no N1 N2 H1 67.5(10) . . . no N1 N2 C8 116.9(2) . . . ? N1 N2 H3 84.0(13) . . . no N1 N2 C11 117.0(3) . . . ? N1 N2 C9 135.8(2) . . . ? N1 N2 C7 12.17(10) . . . ? N1 N2 C12 97.2(4) . . . ? N1 N2 O 62.3(5) . . . ? N1 N2 H4 77.0(9) . . . no C3 N2 C6 63.1(2) . . . ? C3 N2 H6 76.7 . . . no C3 N2 H5 76.0 . . . no C3 N2 C2 29.1(2) . . . ? C3 N2 H8 148.9(11) . . . no C3 N2 H10 135.4(14) . . . no C3 N2 H11 128.1(11) . . . no C3 N2 H7 51.9 . . . no C3 N2 H1 8.7(10) . . . no C3 N2 C8 133.3(5) . . . ? C3 N2 H3 66.3(14) . . . no C3 N2 C11 129.1(8) . . . ? C3 N2 C9 127.1(5) . . . ? C3 N2 C7 70.9(2) . . . ? C3 N2 C12 128.4(7) . . . ? C3 N2 O 84.1(10) . . . ? C3 N2 H4 80.9(12) . . . no C6 N2 H6 21.2 . . . no C6 N2 H5 21.1 . . . no C6 N2 C2 92.2(2) . . . ? C6 N2 H8 115.6(12) . . . no C6 N2 H10 89.9(13) . . . no C6 N2 H11 129.1(11) . . . no C6 N2 H7 11.2 . . . no C6 N2 H1 54.4(10) . . . no C6 N2 C8 103.5(4) . . . ? C6 N2 H3 71.3(13) . . . no C6 N2 C11 97.3(4) . . . ? C6 N2 C9 82.7(5) . . . ? C6 N2 C7 134.0(2) . . . ? C6 N2 C12 117.4(3) . . . ? C6 N2 O 114.3(6) . . . ? C6 N2 H4 92.7(11) . . . no H6 N2 H5 34.2 . . . no H6 N2 C2 104.0 . . . no H6 N2 H8 113.2 . . . no H6 N2 H10 69.6 . . . no H6 N2 H11 108.0 . . . no H6 N2 H7 29.0 . . . no H6 N2 H1 68.4 . . . no H6 N2 C8 106.8 . . . no H6 N2 H3 60.0 . . . no H6 N2 C11 76.1 . . . no H6 N2 C9 85.1 . . . no H6 N2 C7 142.3 . . . no H6 N2 C12 96.3 . . . no H6 N2 O 134.5 . . . no H6 N2 H4 78.5 . . . no H5 N2 C2 104.2 . . . no H5 N2 H8 95.8 . . . no H5 N2 H10 90.9 . . . no H5 N2 H11 135.7 . . . no H5 N2 H7 29.0 . . . no H5 N2 H1 67.7 . . . no H5 N2 C8 82.6 . . . no H5 N2 H3 91.6 . . . no H5 N2 C11 102.3 . . . no H5 N2 C9 62.4 . . . no H5 N2 C7 143.5 . . . no H5 N2 C12 124.2 . . . no H5 N2 O 101.3 . . . no H5 N2 H4 112.0 . . . no C2 N2 H8 137.6(11) . . . no C2 N2 H10 141.4(13) . . . no C2 N2 H11 109.1(11) . . . no C2 N2 H7 81.0 . . . no C2 N2 H1 37.8(10) . . . no C2 N2 C8 131.4(3) . . . ? C2 N2 H3 72.4(14) . . . no C2 N2 C11 127.9(6) . . . ? C2 N2 C9 139.8(4) . . . ? C2 N2 C7 41.8(1) . . . ? C2 N2 C12 115.0(6) . . . ? C2 N2 O 71.7(9) . . . ? C2 N2 H4 76.7(11) . . . no H8 N2 H10 73.6(16) 2_335 2_335 2_335 no H8 N2 H11 78.6(15) 2_335 2_335 2_335 no H8 N2 H7 124.8 2_335 2_335 2_335 no H8 N2 H1 148.6(14) 2_335 2_335 2_335 no H8 N2 C8 17.4(11) 2_335 2_335 2_335 no H8 N2 H3 144.7(17) 2_335 2_335 2_335 no H8 N2 C11 81.9(12) 2_335 2_335 2_335 no H8 N2 C9 33.6(12) 2_335 2_335 2_335 no H8 N2 C7 104.5(12) 2_335 2_335 2_335 no H8 N2 C12 81.2(11) 2_335 2_335 2_335 no H8 N2 O 67.9(14) 2_335 2_335 2_335 no H8 N2 H4 129.2(15) 2_335 2_335 2_335 no H10 N2 H11 45.2(17) 2_435 2_435 2_435 no H10 N2 H7 98.6 2_435 2_435 2_435 no H10 N2 H1 130.5(17) 2_435 2_435 2_435 no H10 N2 C8 85.1(12) 2_435 2_435 2_435 no H10 N2 H3 71.9(17) 2_435 2_435 2_435 no H10 N2 C11 14.7(12) 2_435 2_435 2_435 no H10 N2 C9 78.7(12) 2_435 2_435 2_435 no H10 N2 C7 123.6(13) 2_435 2_435 2_435 no H10 N2 C12 34.5(13) 2_435 2_435 2_435 no H10 N2 O 140.5(13) 2_435 2_435 2_435 no H10 N2 H4 64.7(15) 2_435 2_435 2_435 no H11 N2 H7 133.3 2_435 2_435 2_435 no H11 N2 H1 132.1(14) 2_435 2_435 2_435 no H11 N2 C8 96.0(10) 2_435 2_435 2_435 no H11 N2 H3 72.2(15) 2_435 2_435 2_435 no H11 N2 C11 33.5(11) 2_435 2_435 2_435 no H11 N2 C9 104.7(10) 2_435 2_435 2_435 no H11 N2 C7 78.7(11) 2_435 2_435 2_435 no H11 N2 C12 11.9(11) 2_435 2_435 2_435 no H11 N2 O 116.2(12) 2_435 2_435 2_435 no H11 N2 H4 51.5(13) 2_435 2_435 2_435 no H7 N2 H1 43.2 . . . no H7 N2 C8 111.1 . . . no H7 N2 H3 67.9 . . . no H7 N2 C11 104.1 . . . no H7 N2 C9 91.4 . . . no H7 N2 C7 122.8 . . . no H7 N2 C12 122.5 . . . no H7 N2 O 110.3 . . . no H7 N2 H4 90.0 . . . no H1 N2 C8 131.6(10) . . . no H1 N2 H3 65.1(16) . . . no H1 N2 C11 126.6(12) . . . no H1 N2 C9 121.9(10) . . . no H1 N2 C7 79.6(10) . . . no H1 N2 C12 130.2(11) . . . no H1 N2 O 88.6(14) . . . no H1 N2 H4 82.3(15) . . . no C8 N2 H3 156.2(13) 2_335 2_335 2_335 no C8 N2 C11 95.7(3) 2_335 2_335 2_335 ? C8 N2 C9 21.7(2) 2_335 2_335 2_335 ? C8 N2 C7 109.4(2) 2_335 2_335 2_335 ? C8 N2 C12 98.0(3) 2_335 2_335 2_335 ? C8 N2 O 59.9(6) 2_335 2_335 2_335 ? C8 N2 H4 145.8(9) 2_335 2_335 2_335 no H3 N2 C11 62.9(11) 2_436 2_436 2_436 no H3 N2 C9 140.2(14) 2_436 2_436 2_436 no H3 N2 C7 88.9(13) 2_436 2_436 2_436 no H3 N2 C12 66.3(11) 2_436 2_436 2_436 no H3 N2 O 143.8(13) 2_436 2_436 2_436 no H3 N2 H4 22.2(13) 2_436 2_436 2_436 no C11 N2 C9 92.3(3) 2_435 2_435 2_435 ? C11 N2 C7 110.2(2) 2_435 2_435 2_435 ? C11 N2 C12 21.8(2) 2_435 2_435 2_435 ? C11 N2 O 143.1(3) 2_435 2_435 2_435 ? C11 N2 H4 51.9(8) 2_435 2_435 2_435 no C9 N2 C7 130.2(3) 2_335 2_335 2_335 ? C9 N2 C12 102.4(2) 2_335 2_335 2_335 ? C9 N2 O 74.3(6) 2_335 2_335 2_335 ? C9 N2 H4 143.1(9) 2_335 2_335 2_335 no C7 N2 C12 89.1(3) . . . ? C7 N2 O 60.9(3) . . . ? C7 N2 H4 77.7(8) . . . no C12 N2 O 127.3(4) 2_435 2_435 2_435 ? C12 N2 H4 48.0(8) 2_435 2_435 2_435 no O N2 H4 138.6(8) 2_335 2_335 2_335 no O C1 N2 122.5(4) . . . ? O C1 N1 118.7(4) . . . ? O C1 C4 152.4(4) . . . ? O C1 C2 147.6(4) . . . ? O C1 C7 87.1(3) . . . ? O C1 C3 176.1(4) . . . ? O C1 H11 60.0(13) . . . no O C1 H11 75.5(12) . . . no O C1 C12 76.4(5) . . . ? O C1 H8 60.8(11) . . . no O C1 O 87.3(10) . . . ? O C1 C8 85.3(5) . . . ? O C1 C1 67.0(9) . . . ? O C1 H8 92.7(11) . . . no O C1 H1 17.9(9) . . . no O C1 C8 72.1(6) . . . ? O C1 H1 176.5(9) . . . no O C1 H4 23.2(8) . . . no O C1 C6 139.8(4) . . . ? O C1 C12 66.6(7) . . . ? O C1 H10 83.9(11) . . . no O C1 C5 136.0(4) . . . ? O C1 N1 57.9(7) . . . ? N2 C1 N1 118.8(4) . . . ? N2 C1 C4 30.1(2) . . . ? N2 C1 C2 89.9(3) . . . ? N2 C1 C7 150.3(3) . . . ? N2 C1 C3 60.4(3) . . . ? N2 C1 H11 86.8(12) . . . no N2 C1 H11 136.5(12) . . . no N2 C1 C12 149.6(4) . . . ? N2 C1 H8 67.9(12) . . . no N2 C1 O 100.9(3) . . . ? N2 C1 C8 148.2(3) . . . ? N2 C1 C1 111.2(3) . . . ? N2 C1 H8 134.3(10) . . . no N2 C1 H1 105.5(9) . . . no N2 C1 C8 63.4(5) . . . ? N2 C1 H1 59.8(9) . . . no N2 C1 H4 143.5(9) . . . no N2 C1 C6 17.4(2) . . . ? N2 C1 C12 79.8(3) . . . ? N2 C1 H10 48.4(10) . . . no N2 C1 C5 101.6(3) . . . ? N2 C1 N1 98.9(3) . . . ? N1 C1 C4 88.8(3) . . . ? N1 C1 C2 29.0(2) . . . ? N1 C1 C7 31.6(2) . . . ? N1 C1 C3 58.6(2) . . . ? N1 C1 H11 123.7(12) . . . no N1 C1 H11 59.1(11) . . . no N1 C1 C12 48.3(4) . . . ? N1 C1 H8 155.6(10) . . . no N1 C1 O 83.1(9) . . . ? N1 C1 C8 37.9(5) . . . ? N1 C1 C1 93.3(9) . . . ? N1 C1 H8 40.6(10) . . . no N1 C1 H1 135.0(9) . . . no N1 C1 C8 143.2(4) . . . ? N1 C1 H1 59.2(8) . . . no N1 C1 H4 96.6(8) . . . no N1 C1 C6 101.5(3) . . . ? N1 C1 C12 125.0(6) . . . ? N1 C1 H10 141.7(11) . . . no N1 C1 C5 17.3(2) . . . ? N1 C1 N1 114.5(6) . . . ? C4 C1 C2 59.9(2) . . . ? C4 C1 C7 120.5(2) . . . ? C4 C1 C3 30.3(2) . . . ? C4 C1 H11 107.1(12) . . . no C4 C1 H11 124.7(12) . . . no C4 C1 C12 128.8(4) . . . ? C4 C1 H8 93.9(11) . . . no C4 C1 O 95.4(7) . . . ? C4 C1 C8 120.2(4) . . . ? C4 C1 C1 113.3(6) . . . ? C4 C1 H8 109.6(10) . . . no C4 C1 H1 135.5(9) . . . no C4 C1 C8 85.1(5) . . . ? C4 C1 H1 29.7(8) . . . no C4 C1 H4 171.9(8) . . . no C4 C1 C6 12.7(2) . . . ? C4 C1 C12 99.6(5) . . . ? C4 C1 H10 73.6(11) . . . no C4 C1 C5 71.6(2) . . . ? C4 C1 N1 111.6(5) . . . ? C2 C1 C7 60.6(2) . . . ? C2 C1 C3 29.6(2) . . . ? C2 C1 H11 129.5(13) . . . no C2 C1 H11 81.0(11) . . . no C2 C1 C12 74.7(4) . . . ? C2 C1 H8 144.4(10) . . . no C2 C1 O 85.6(11) . . . ? C2 C1 C8 63.6(5) . . . ? C2 C1 C1 103.0(10) . . . ? C2 C1 H8 59.7(11) . . . no C2 C1 H1 163.6(9) . . . no C2 C1 C8 129.8(5) . . . ? C2 C1 H1 30.2(8) . . . no C2 C1 H4 125.5(8) . . . no C2 C1 C6 72.6(2) . . . ? C2 C1 C12 126.3(8) . . . ? C2 C1 H10 123.5(11) . . . no C2 C1 C5 11.7(2) . . . ? C2 C1 N1 121.5(8) . . . ? C7 C1 C3 90.2(2) . . . ? C7 C1 H11 108.6(12) . . . no C7 C1 H11 41.8(11) . . . no C7 C1 C12 25.3(2) . . . ? C7 C1 H8 138.8(11) . . . no C7 C1 O 81.6(4) . . . ? C7 C1 C8 19.7(2) . . . ? C7 C1 C1 81.2(5) . . . ? C7 C1 H8 34.2(9) . . . no C7 C1 H1 103.6(9) . . . no C7 C1 C8 137.7(3) . . . ? C7 C1 H1 90.8(8) . . . no C7 C1 H4 65.1(8) . . . no C7 C1 C6 133.1(2) . . . ? C7 C1 C12 113.6(3) . . . ? C7 C1 H10 145.1(10) . . . no C7 C1 C5 48.9(2) . . . ? C7 C1 N1 99.8(3) . . . ? C3 C1 H11 123.6(13) . . . no C3 C1 H11 104.2(11) . . . no C3 C1 C12 102.1(4) . . . ? C3 C1 H8 120.3(11) . . . no C3 C1 O 89.5(10) . . . ? C3 C1 C8 91.2(5) . . . ? C3 C1 C1 109.9(9) . . . ? C3 C1 H8 83.5(11) . . . no C3 C1 H1 165.6(9) . . . no C3 C1 C8 108.3(5) . . . ? C3 C1 H1 0.7(8) . . . no C3 C1 H4 154.9(8) . . . no C3 C1 C6 43.1(2) . . . ? C3 C1 C12 117.0(7) . . . ? C3 C1 H10 99.9(11) . . . no C3 C1 C5 41.3(2) . . . ? C3 C1 N1 120.0(7) . . . ? H11 C1 H11 68.0(18) 2_435 2_435 2_435 no H11 C1 C12 83.5(11) 2_435 2_435 2_435 no H11 C1 H8 78.6(15) 2_435 2_435 2_435 no H11 C1 O 144.3(11) 2_435 2_435 2_435 no H11 C1 C8 123.2(12) 2_435 2_435 2_435 no H11 C1 C1 125.0(11) 2_435 2_435 2_435 no H11 C1 H8 138.7(15) 2_435 2_435 2_435 no H11 C1 H1 48.1(15) 2_435 2_435 2_435 no H11 C1 C8 92.7(11) 2_435 2_435 2_435 no H11 C1 H1 123.4(15) 2_435 2_435 2_435 no H11 C1 H4 64.8(15) 2_435 2_435 2_435 no H11 C1 C6 98.7(12) 2_435 2_435 2_435 no H11 C1 C12 7.5(12) 2_435 2_435 2_435 no H11 C1 H10 39.1(15) 2_435 2_435 2_435 no H11 C1 C5 128.3(12) 2_435 2_435 2_435 no H11 C1 N1 108.8(11) 2_435 2_435 2_435 no H11 C1 C12 17.0(11) . . . no H11 C1 H8 134.3(14) . . . no H11 C1 O 120.4(12) . . . no H11 C1 C8 60.1(11) . . . no H11 C1 C1 112.3(12) . . . no H11 C1 H8 75.7(15) . . . no H11 C1 H1 83.9(13) . . . no H11 C1 C8 147.5(10) . . . no H11 C1 H1 104.7(14) . . . no H11 C1 H4 54.5(13) . . . no H11 C1 C6 131.2(12) . . . no H11 C1 C12 72.3(11) . . . no H11 C1 H10 103.4(15) . . . no H11 C1 C5 71.7(11) . . . no H11 C1 N1 122.2(11) . . . no C12 C1 H8 137.0(11) . . . no C12 C1 O 103.8(3) . . . ? C12 C1 C8 43.1(2) . . . ? C12 C1 C1 97.9(3) . . . ? C12 C1 H8 58.8(9) . . . no C12 C1 H1 89.1(9) . . . no C12 C1 C8 145.6(2) . . . ? C12 C1 H1 102.8(9) . . . no C12 C1 H4 53.4(8) . . . no C12 C1 C6 138.8(4) . . . ? C12 C1 C12 88.4(2) . . . ? C12 C1 H10 120.2(10) . . . no C12 C1 C5 63.8(3) . . . ? C12 C1 N1 111.5(2) . . . ? H8 C1 O 72.5(13) 2_335 2_335 2_335 no H8 C1 C8 123.9(11) 2_335 2_335 2_335 no H8 C1 C1 63.4(13) 2_335 2_335 2_335 no H8 C1 H8 116.7(11) 2_335 2_335 2_335 no H8 C1 H1 50.4(13) 2_335 2_335 2_335 no H8 C1 C8 14.9(10) 2_335 2_335 2_335 no H8 C1 H1 119.7(13) 2_335 2_335 2_335 no H8 C1 H4 83.7(13) 2_335 2_335 2_335 no H8 C1 C6 82.8(11) 2_335 2_335 2_335 no H8 C1 C12 78.5(11) 2_335 2_335 2_335 no H8 C1 H10 61.5(14) 2_335 2_335 2_335 no H8 C1 C5 151.8(10) 2_335 2_335 2_335 no H8 C1 N1 42.4(11) 2_335 2_335 2_335 no O C1 C8 62.0(3) 2_335 2_335 2_335 ? O C1 C1 20.4(2) 2_335 2_335 2_335 ? O C1 H8 48.2(10) 2_335 2_335 2_335 no O C1 H1 96.6(13) 2_335 2_335 2_335 no O C1 C8 61.5(6) 2_335 2_335 2_335 ? O C1 H1 89.5(13) 2_335 2_335 2_335 no O C1 H4 91.2(11) 2_335 2_335 2_335 no O C1 C6 97.9(5) 2_335 2_335 2_335 ? O C1 C12 148.0(4) 2_335 2_335 2_335 ? O C1 H10 131.3(10) 2_335 2_335 2_335 no O C1 C5 84.7(10) 2_335 2_335 2_335 ? O C1 N1 35.8(4) 2_335 2_335 2_335 ? C8 C1 C1 62.5(3) . . . ? C8 C1 H8 15.9(9) . . . no C8 C1 H1 103.2(10) . . . no C8 C1 C8 119.3(3) . . . ? C8 C1 H1 91.8(9) . . . no C8 C1 H4 67.2(9) . . . no C8 C1 C6 132.2(3) . . . ? C8 C1 C12 129.5(2) . . . ? C8 C1 H10 162.3(10) . . . no C8 C1 C5 53.0(5) . . . ? C8 C1 N1 82.3(1) . . . ? C1 C1 H8 53.3(9) 2_335 2_335 2_335 no C1 C1 H1 77.0(13) 2_335 2_335 2_335 no C1 C1 C8 56.9(6) 2_335 2_335 2_335 ? C1 C1 H1 109.9(12) 2_335 2_335 2_335 no C1 C1 H4 72.5(10) 2_335 2_335 2_335 no C1 C1 C6 113.1(4) 2_335 2_335 2_335 ? C1 C1 C12 130.1(3) 2_335 2_335 2_335 ? C1 C1 H10 124.9(10) 2_335 2_335 2_335 no C1 C1 C5 99.5(10) 2_335 2_335 2_335 ? C1 C1 N1 21.3(3) 2_335 2_335 2_335 ? H8 C1 H1 110.3(14) . . . no H8 C1 C8 108.7(9) . . . no H8 C1 H1 84.0(13) . . . no H8 C1 H4 78.4(13) . . . no H8 C1 C6 120.4(10) . . . no H8 C1 C12 145.2(10) . . . no H8 C1 H10 176.6(13) . . . no H8 C1 C5 51.3(11) . . . no H8 C1 N1 74.4(9) . . . no H1 C1 C8 64.1(9) 1_554 1_554 1_554 no H1 C1 H1 165.0(17) 1_554 1_554 1_554 no H1 C1 H4 38.5(12) 1_554 1_554 1_554 no H1 C1 C6 122.8(9) 1_554 1_554 1_554 no H1 C1 C12 53.5(11) 1_554 1_554 1_554 no H1 C1 H10 66.4(14) 1_554 1_554 1_554 no H1 C1 C5 152.1(9) 1_554 1_554 1_554 no H1 C1 N1 62.5(11) 1_554 1_554 1_554 no C8 C1 H1 107.7(9) 2_335 2_335 2_335 no C8 C1 H4 94.0(9) 2_335 2_335 2_335 no C8 C1 C6 75.6(5) 2_335 2_335 2_335 ? C8 C1 C12 91.8(3) 2_335 2_335 2_335 ? C8 C1 H10 70.3(10) 2_335 2_335 2_335 no C8 C1 C5 136.9(5) 2_335 2_335 2_335 ? C8 C1 N1 37.9(4) 2_335 2_335 2_335 ? H1 C1 H4 155.5(12) . . . no H1 C1 C6 42.4(8) . . . no H1 C1 C12 116.9(11) . . . no H1 C1 H10 99.4(14) . . . no H1 C1 C5 41.9(8) . . . no H1 C1 N1 119.7(10) . . . no H4 C1 C6 160.5(8) 1_554 1_554 1_554 no H4 C1 C12 72.3(9) 1_554 1_554 1_554 no H4 C1 H10 98.4(14) 1_554 1_554 1_554 no H4 C1 C5 113.8(8) 1_554 1_554 1_554 no H4 C1 N1 71.6(9) 1_554 1_554 1_554 no C6 C1 C12 91.3(3) . . . ? C6 C1 H10 62.7(10) . . . no C6 C1 C5 84.3(2) . . . ? C6 C1 N1 106.6(4) . . . ? C12 C1 H10 32.8(10) 2_435 2_435 2_435 no C12 C1 C5 126.8(7) 2_435 2_435 2_435 ? C12 C1 N1 112.2(2) 2_435 2_435 2_435 ? H10 C1 C5 131.7(11) 2_435 2_435 2_435 no H10 C1 N1 103.6(10) 2_435 2_435 2_435 no C5 C1 N1 119.8(7) . . . ? C3 C2 N1 117.8(4) . . . ? C3 C2 C5 122.9(4) . . . ? C3 C2 H3 135.0(25) . . . no C3 C2 H1 23.4(14) . . . no C3 C2 H4 96.7(16) . . . no C3 C2 H2 134.9(20) . . . no C3 C2 C4 30.4(2) . . . ? C3 C2 C1 88.1(3) . . . ? C3 C2 C7 148.0(3) . . . ? C3 C2 N2 58.9(3) . . . ? C3 C2 H8 137.9(11) . . . no C3 C2 C8 151.0(4) . . . ? C3 C2 C12 143.3(4) . . . ? C3 C2 O 98.8(3) . . . ? C3 C2 H1 91.2(9) . . . no C3 C2 H11 129.6(10) . . . no C3 C2 C3 84.1(3) . . . ? C3 C2 C6 19.1(2) . . . ? C3 C2 O 57.4(3) . . . ? C3 C2 H3 62.6(12) . . . no C3 C2 C2 83.5(3) . . . ? C3 C2 H7 5.5 . . . no N1 C2 C5 119.3(4) . . . ? N1 C2 H3 103.5(23) . . . no N1 C2 H1 141.1(15) . . . no N1 C2 H4 145.5(16) . . . no N1 C2 H2 102.3(21) . . . no N1 C2 C4 87.4(3) . . . ? N1 C2 C1 29.7(2) . . . ? N1 C2 C7 30.3(2) . . . ? N1 C2 N2 58.9(3) . . . ? N1 C2 H8 56.8(12) . . . no N1 C2 C8 46.5(5) . . . ? N1 C2 C12 35.7(3) . . . ? N1 C2 O 19.0(2) . . . ? N1 C2 H1 92.5(13) . . . no N1 C2 H11 37.0(10) . . . no N1 C2 C3 106.6(10) . . . ? N1 C2 C6 98.8(3) . . . ? N1 C2 O 173.1(3) . . . ? N1 C2 H3 91.3(14) . . . no N1 C2 C2 97.7(10) . . . ? N1 C2 H7 112.9 . . . no C5 C2 H3 22.5(20) . . . no C5 C2 H1 99.5(15) . . . no C5 C2 H4 26.2(15) . . . no C5 C2 H2 26.9(22) . . . no C5 C2 C4 153.1(4) . . . ? C5 C2 C1 149.0(4) . . . ? C5 C2 C7 89.1(3) . . . ? C5 C2 N2 176.7(3) . . . ? C5 C2 H8 78.4(12) . . . no C5 C2 C8 78.3(5) . . . ? C5 C2 C12 88.5(4) . . . ? C5 C2 O 138.3(3) . . . ? C5 C2 H1 87.4(12) . . . no C5 C2 H11 96.9(10) . . . no C5 C2 C3 81.2(8) . . . ? C5 C2 C6 141.7(4) . . . ? C5 C2 O 65.8(3) . . . ? C5 C2 H3 114.6(14) . . . no C5 C2 C2 88.2(9) . . . ? C5 C2 H7 127.6 . . . no H3 C2 H1 113.4(28) . . . no H3 C2 H4 44.4(25) . . . no H3 C2 H2 38.7(27) . . . no H3 C2 C4 157.3(25) . . . no H3 C2 C1 131.4(22) . . . no H3 C2 C7 74.9(24) . . . no H3 C2 N2 154.2(21) . . . no H3 C2 H8 79.3(28) . . . no H3 C2 C8 72.3(26) . . . no H3 C2 C12 69.2(22) . . . no H3 C2 O 121.8(23) . . . no H3 C2 H1 104.7(25) . . . no H3 C2 H11 75.5(23) . . . no H3 C2 C3 101.3(22) . . . no H3 C2 C6 149.4(26) . . . no H3 C2 O 82.8(23) . . . no H3 C2 H3 101.4(26) . . . no H3 C2 C2 73.6(24) . . . no H3 C2 H7 138.0 . . . no H1 C2 H4 73.3(22) . . . no H1 C2 H2 113.9(25) . . . no H1 C2 C4 53.7(15) . . . no H1 C2 C1 111.4(15) . . . no H1 C2 C7 171.4(15) . . . no H1 C2 N2 82.3(15) . . . no H1 C2 H8 140.4(17) . . . no H1 C2 C8 158.1(14) . . . no H1 C2 C12 158.9(14) . . . no H1 C2 O 122.2(15) . . . no H1 C2 H1 89.7(18) . . . no H1 C2 H11 144.2(17) . . . no H1 C2 C3 78.3(15) . . . no H1 C2 C6 42.4(15) . . . no H1 C2 O 34.2(15) . . . no H1 C2 H3 70.4(19) . . . no H1 C2 C2 82.0(15) . . . no H1 C2 H7 28.3 . . . no H4 C2 H2 46.3(26) . . . no H4 C2 C4 127.0(16) . . . no H4 C2 C1 175.2(16) . . . no H4 C2 C7 115.3(16) . . . no H4 C2 N2 155.5(16) . . . no H4 C2 H8 98.1(19) . . . no H4 C2 C8 102.3(17) . . . no H4 C2 C12 113.5(15) . . . no H4 C2 O 164.5(16) . . . no H4 C2 H1 86.5(19) . . . no H4 C2 H11 119.2(17) . . . no H4 C2 C3 75.3(17) . . . no H4 C2 C6 115.6(16) . . . no H4 C2 O 39.7(16) . . . no H4 C2 H3 105.5(21) . . . no H4 C2 C2 85.5(17) . . . no H4 C2 H7 101.5 . . . no H2 C2 C4 158.2(20) . . . no H2 C2 C1 129.4(22) . . . no H2 C2 C7 73.9(21) . . . no H2 C2 N2 154.2(22) . . . no H2 C2 H8 52.6(24) . . . no H2 C2 C8 56.4(21) . . . no H2 C2 C12 81.7(20) . . . no H2 C2 O 119.3(22) . . . no H2 C2 H1 66.0(23) . . . no H2 C2 H11 94.7(22) . . . no H2 C2 C3 64.4(21) . . . no H2 C2 C6 151.9(20) . . . no H2 C2 O 80.6(21) . . . no H2 C2 H3 139.7(24) . . . no H2 C2 C2 112.0(22) . . . no H2 C2 H7 140.5 . . . no C4 C2 C1 57.7(2) . . . ? C4 C2 C7 117.7(2) . . . ? C4 C2 N2 28.5(2) . . . ? C4 C2 H8 122.9(11) . . . no C4 C2 C8 127.2(4) . . . ? C4 C2 C12 115.6(4) . . . ? C4 C2 O 68.5(2) . . . ? C4 C2 H1 94.5(10) . . . no C4 C2 H11 104.4(10) . . . no C4 C2 C3 94.3(5) . . . ? C4 C2 C6 11.5(2) . . . ? C4 C2 O 87.8(2) . . . ? C4 C2 H3 57.9(12) . . . no C4 C2 C2 85.4(5) . . . ? C4 C2 H7 25.5 . . . no C1 C2 C7 59.9(2) . . . ? C1 C2 N2 29.3(2) . . . ? C1 C2 H8 78.2(12) . . . no C1 C2 C8 73.2(5) . . . ? C1 C2 C12 62.2(3) . . . ? C1 C2 O 10.8(1) . . . ? C1 C2 H1 93.3(14) . . . no C1 C2 H11 57.1(9) . . . no C1 C2 C3 105.1(10) . . . ? C1 C2 C6 69.2(2) . . . ? C1 C2 O 145.0(2) . . . ? C1 C2 H3 76.8(15) . . . no C1 C2 C2 95.3(11) . . . ? C1 C2 H7 83.3 . . . no C7 C2 N2 89.1(2) . . . ? C7 C2 H8 41.0(11) . . . no C7 C2 C8 24.1(3) . . . ? C7 C2 C12 20.1(2) . . . ? C7 C2 O 49.2(2) . . . ? C7 C2 H1 90.3(11) . . . no C7 C2 H11 33.2(10) . . . no C7 C2 C3 102.8(6) . . . ? C7 C2 C6 129.1(2) . . . ? C7 C2 O 154.2(2) . . . ? C7 C2 H3 106.5(13) . . . no C7 C2 C2 98.8(7) . . . ? C7 C2 H7 143.1 . . . no N2 C2 H8 102.0(11) . . . no N2 C2 C8 101.1(4) . . . ? N2 C2 C12 88.8(3) . . . ? N2 C2 O 40.02(13) . . . ? N2 C2 H1 95.4(12) . . . no N2 C2 H11 80.1(10) . . . no N2 C2 C3 102.0(8) . . . ? N2 C2 C6 39.9(2) . . . ? N2 C2 O 116.2(2) . . . ? N2 C2 H3 63.3(14) . . . no N2 C2 C2 89.3(9) . . . ? N2 C2 H7 54.0 . . . no H8 C2 C8 17.7(10) . . . no H8 C2 C12 60.3(11) . . . no H8 C2 O 69.4(12) . . . no H8 C2 H1 50.8(14) . . . no H8 C2 H11 74.1(14) . . . no H8 C2 C3 62.1(10) . . . no H8 C2 C6 131.0(11) . . . no H8 C2 O 122.5(11) . . . no H8 C2 H3 146.7(14) . . . no H8 C2 C2 136.8(11) . . . no H8 C2 H7 138.5 . . . no C8 C2 C12 42.7(2) . . . ? C8 C2 O 63.0(5) . . . ? C8 C2 H1 68.5(10) . . . no C8 C2 H11 56.9(10) . . . no C8 C2 C3 79.8(4) . . . ? C8 C2 C6 137.8(3) . . . ? C8 C2 O 134.9(4) . . . ? C8 C2 H3 130.6(12) . . . no C8 C2 C2 119.4(5) . . . ? C8 C2 H7 149.4 . . . no C12 C2 O 52.8(3) . . . ? C12 C2 H1 110.3(11) . . . no C12 C2 H11 14.8(9) . . . no C12 C2 C3 122.4(5) . . . ? C12 C2 C6 125.6(4) . . . ? C12 C2 O 151.1(3) . . . ? C12 C2 H3 88.5(13) . . . no C12 C2 C2 78.8(6) . . . ? C12 C2 H7 137.8 . . . no O C2 H1 92.0(14) . . . no O C2 H11 49.7(9) . . . no O C2 C3 105.1(10) . . . ? O C2 C6 79.9(2) . . . ? O C2 O 155.3(2) . . . ? O C2 H3 82.8(15) . . . no O C2 C2 97.4(11) . . . ? O C2 H7 94.0 . . . no H1 C2 H11 122.7(14) 2_336 2_336 2_336 no H1 C2 C3 14.1(8) 2_336 2_336 2_336 no H1 C2 C6 95.0(9) 2_336 2_336 2_336 no H1 C2 O 82.9(13) 2_336 2_336 2_336 no H1 C2 H3 151.9(14) 2_336 2_336 2_336 no H1 C2 C2 169.8(9) 2_336 2_336 2_336 no H1 C2 H7 94.2 2_336 2_336 2_336 no H11 C2 C3 135.8(11) . . . no H11 C2 C6 113.3(10) . . . no H11 C2 O 149.7(9) . . . no H11 C2 H3 73.9(16) . . . no H11 C2 C2 67.0(11) . . . no H11 C2 H7 124.2 . . . no C3 C2 C6 92.0(3) 2_336 2_336 2_336 ? C3 C2 O 68.8(9) 2_336 2_336 2_336 ? C3 C2 H3 146.7(12) 2_336 2_336 2_336 no C3 C2 C2 155.7(2) 2_336 2_336 2_336 ? C3 C2 H7 88.1 2_336 2_336 2_336 no C6 C2 O 76.5(2) . . . ? C6 C2 H3 57.0(12) . . . no C6 C2 C2 82.9(3) . . . ? C6 C2 H7 14.1 . . . no O C2 H3 90.3(14) 1_556 1_556 1_556 no O C2 C2 86.9(9) 1_556 1_556 1_556 ? O C2 H7 62.5 1_556 1_556 1_556 no H3 C2 C2 27.8(11) 2_436 2_436 2_436 no H3 C2 H7 58.9 2_436 2_436 2_436 no C2 C2 H7 81.3 2_436 2_436 2_436 no H1 C3 C2 120.2(33) . . . no H1 C3 C4 119.7(34) . . . no H1 C3 N1 151.7(33) . . . no H1 C3 N2 147.7(34) . . . no H1 C3 C5 90.2(33) . . . no H1 C3 C6 88.8(33) . . . no H1 C3 H7 67.2 . . . no H1 C3 H4 68.6(37) . . . no H1 C3 C1 177.4(33) . . . no H1 C3 H3 96.4(36) . . . no H1 C3 H5 93.0 . . . no H1 C3 H6 93.8 . . . no H1 C3 H2 95.9(36) . . . no H1 C3 O 18.8(34) . . . no H1 C3 H2 77.9(34) . . . no H1 C3 H11 35.7(32) . . . no H1 C3 H3 98.8(36) . . . no H1 C3 H8 37.2(31) . . . no H1 C3 C7 141.0(33) . . . no H1 C3 C2 73.3(32) . . . no H1 C3 H4 98.5(33) . . . no H1 C3 C5 84.1(32) . . . no H1 C3 C3 84.2(33) . . . no H1 C3 H1 97.8(34) . . . no H1 C3 C12 45.7(32) . . . no C2 C3 C4 120.0(4) . . . ? C2 C3 N1 31.4(2) . . . ? C2 C3 N2 92.0(3) . . . ? C2 C3 C5 30.1(2) . . . ? C2 C3 C6 150.7(3) . . . ? C2 C3 H7 171.5 . . . no C2 C3 H4 51.6(13) . . . no C2 C3 C1 62.3(3) . . . ? C2 C3 H3 26.1(15) . . . no C2 C3 H5 145.2 . . . no C2 C3 H6 141.8 . . . no C2 C3 H2 27.4(12) . . . no C2 C3 O 102.2(3) . . . ? C2 C3 H2 122.7(16) . . . no C2 C3 H11 114.0(10) . . . no C2 C3 H3 96.6(14) . . . no C2 C3 H8 139.1(10) . . . no C2 C3 C7 20.7(2) . . . ? C2 C3 C2 95.9(3) . . . ? C2 C3 H4 99.4(9) . . . no C2 C3 C5 108.3(4) . . . ? C2 C3 C3 75.2(3) . . . ? C2 C3 H1 68.1(8) . . . no C2 C3 C12 118.4(3) . . . ? C4 C3 N1 88.6(3) . . . ? C4 C3 N2 28.0(3) . . . ? C4 C3 C5 149.9(4) . . . ? C4 C3 C6 30.9(3) . . . ? C4 C3 H7 52.5 . . . no C4 C3 H4 171.2(12) . . . no C4 C3 C1 57.7(3) . . . ? C4 C3 H3 141.4(14) . . . no C4 C3 H5 29.8 . . . no C4 C3 H6 29.5 . . . no C4 C3 H2 143.0(14) . . . no C4 C3 O 137.8(4) . . . ? C4 C3 H2 72.9(14) . . . no C4 C3 H11 112.3(11) . . . no C4 C3 H3 71.7(15) . . . no C4 C3 H8 93.4(10) . . . no C4 C3 C7 99.3(3) . . . ? C4 C3 C2 103.2(9) . . . ? C4 C3 H4 74.4(11) . . . no C4 C3 C5 80.3(8) . . . ? C4 C3 C3 113.5(9) . . . ? C4 C3 H1 106.3(12) . . . no C4 C3 C12 100.9(6) . . . ? N1 C3 N2 60.6(2) . . . ? N1 C3 C5 61.5(2) . . . ? N1 C3 C6 119.5(3) . . . ? N1 C3 H7 141.0 . . . no N1 C3 H4 83.1(13) . . . no N1 C3 C1 30.9(2) . . . ? N1 C3 H3 56.0(14) . . . no N1 C3 H5 114.8 . . . no N1 C3 H6 113.1 . . . no N1 C3 H2 56.6(13) . . . no N1 C3 O 133.4(2) . . . ? N1 C3 H2 114.9(15) . . . no N1 C3 H11 135.6(9) . . . no N1 C3 H3 88.4(15) . . . no N1 C3 H8 153.6(9) . . . no N1 C3 C7 10.68(12) . . . ? N1 C3 C2 103.1(6) . . . ? N1 C3 H4 90.0(11) . . . no N1 C3 C5 103.5(7) . . . ? N1 C3 C3 85.3(7) . . . ? N1 C3 H1 73.2(10) . . . no N1 C3 C12 133.2(3) . . . ? N2 C3 C5 122.0(3) . . . ? N2 C3 C6 58.9(3) . . . ? N2 C3 H7 80.5 . . . no N2 C3 H4 143.6(13) . . . no N2 C3 C1 29.7(2) . . . ? N2 C3 H3 114.8(14) . . . no N2 C3 H5 55.9 . . . no N2 C3 H6 55.1 . . . no N2 C3 H2 115.9(13) . . . no N2 C3 O 165.4(2) . . . ? N2 C3 H2 86.3(14) . . . no N2 C3 H11 132.0(10) . . . no N2 C3 H3 73.7(16) . . . no N2 C3 H8 118.0(9) . . . no N2 C3 C7 71.3(2) . . . ? N2 C3 C2 107.5(10) . . . ? N2 C3 H4 76.1(12) . . . no N2 C3 C5 87.5(10) . . . ? N2 C3 C3 107.7(10) . . . ? N2 C3 H1 96.0(13) . . . no N2 C3 C12 119.3(6) . . . ? C5 C3 C6 175.3(3) . . . ? C5 C3 H7 156.9 . . . no C5 C3 H4 21.6(12) . . . no C5 C3 C1 92.4(2) . . . ? C5 C3 H3 12.2(13) . . . no C5 C3 H5 169.3 . . . no C5 C3 H6 160.8 . . . no C5 C3 H2 15.1(14) . . . no C5 C3 O 72.3(2) . . . ? C5 C3 H2 121.0(15) . . . no C5 C3 H11 89.5(10) . . . no C5 C3 H3 102.2(13) . . . no C5 C3 H8 114.8(9) . . . no C5 C3 C7 50.8(2) . . . ? C5 C3 C2 87.9(5) . . . ? C5 C3 H4 106.7(9) . . . no C5 C3 C5 108.4(4) . . . ? C5 C3 C3 70.0(5) . . . ? C5 C3 H1 70.0(9) . . . no C5 C3 C12 97.9(4) . . . ? C6 C3 H7 21.6 . . . no C6 C3 H4 157.0(13) . . . no C6 C3 C1 88.6(3) . . . ? C6 C3 H3 164.1(14) . . . no C6 C3 H5 15.3 . . . no C6 C3 H6 15.1 . . . no C6 C3 H2 169.5(14) . . . no C6 C3 O 107.1(3) . . . ? C6 C3 H2 63.2(15) . . . no C6 C3 H11 87.0(10) . . . no C6 C3 H3 73.5(14) . . . no C6 C3 H8 66.6(10) . . . no C6 C3 C7 130.1(2) . . . ? C6 C3 C2 96.2(5) . . . ? C6 C3 H4 78.0(9) . . . no C6 C3 C5 76.0(4) . . . ? C6 C3 C3 114.4(5) . . . ? C6 C3 H1 114.6(9) . . . no C6 C3 C12 78.1(4) . . . ? H7 C3 H4 135.6 . . . no H7 C3 C1 110.2 . . . no H7 C3 H3 157.7 . . . no H7 C3 H5 29.8 . . . no H7 C3 H6 29.7 . . . no H7 C3 H2 161.1 . . . no H7 C3 O 85.6 . . . no H7 C3 H2 61.0 . . . no H7 C3 H11 69.3 . . . no H7 C3 H3 77.6 . . . no H7 C3 H8 49.1 . . . no H7 C3 C7 151.6 . . . no H7 C3 C2 90.1 . . . no H7 C3 H4 82.6 . . . no H7 C3 C5 75.4 . . . no H7 C3 C3 110.7 . . . no H7 C3 H1 116.3 . . . no H7 C3 C12 63.1 . . . no H4 C3 C1 114.0(13) . . . no H4 C3 H3 29.8(16) . . . no H4 C3 H5 158.9 . . . no H4 C3 H6 155.0 . . . no H4 C3 H2 30.4(18) . . . no H4 C3 O 50.8(12) . . . no H4 C3 H2 113.3(18) . . . no H4 C3 H11 72.4(16) . . . no H4 C3 H3 105.1(18) . . . no H4 C3 H8 95.4(15) . . . no H4 C3 C7 72.4(13) . . . no H4 C3 C2 81.6(13) . . . no H4 C3 H4 108.3(13) . . . no H4 C3 C5 104.4(13) . . . no H4 C3 C3 68.7(13) . . . no H4 C3 H1 74.0(16) . . . no H4 C3 C12 82.9(13) . . . no C1 C3 H3 86.3(14) . . . no C1 C3 H5 84.4 . . . no C1 C3 H6 83.8 . . . no C1 C3 H2 86.5(13) . . . no C1 C3 O 163.5(2) . . . ? C1 C3 H2 100.4(15) . . . no C1 C3 H11 144.7(9) . . . no C1 C3 H3 81.0(16) . . . no C1 C3 H8 140.7(9) . . . no C1 C3 C7 41.6(2) . . . ? C1 C3 C2 106.4(10) . . . ? C1 C3 H4 80.4(12) . . . no C1 C3 C5 94.8(10) . . . ? C1 C3 C3 96.3(10) . . . ? C1 C3 H1 82.7(12) . . . no C1 C3 C12 134.1(6) . . . ? H3 C3 H5 170.6 . . . no H3 C3 H6 149.0 . . . no H3 C3 H2 24.4(17) . . . no H3 C3 O 79.8(14) . . . no H3 C3 H2 132.6(19) . . . no H3 C3 H11 88.5(18) . . . no H3 C3 H3 90.8(20) . . . no H3 C3 H8 125.0(16) . . . no H3 C3 C7 45.7(14) . . . no H3 C3 C2 99.7(14) . . . no H3 C3 H4 115.9(17) . . . no H3 C3 C5 119.4(15) . . . no H3 C3 C3 81.1(14) . . . no H3 C3 H1 79.6(17) . . . no H3 C3 C12 94.7(16) . . . no H5 C3 H6 28.9 . . . no H5 C3 H2 154.3 . . . no H5 C3 O 109.5 . . . no H5 C3 H2 50.1 . . . no H5 C3 H11 99.0 . . . no H5 C3 H3 87.4 . . . no H5 C3 H8 63.6 . . . no H5 C3 C7 125.1 . . . no H5 C3 C2 83.3 . . . no H5 C3 H4 62.8 . . . no H5 C3 C5 61.9 . . . no H5 C3 C3 100.2 . . . no H5 C3 H1 99.5 . . . no H5 C3 C12 91.6 . . . no H6 C3 H2 169.2 . . . no H6 C3 O 112.6 . . . no H6 C3 H2 78.2 . . . no H6 C3 H11 82.9 . . . no H6 C3 H3 58.7 . . . no H6 C3 H8 78.5 . . . no H6 C3 C7 123.2 . . . no H6 C3 C2 111.2 . . . no H6 C3 H4 91.3 . . . no H6 C3 C5 90.7 . . . no H6 C3 C3 129.1 . . . no H6 C3 H1 127.7 . . . no H6 C3 C12 72.1 . . . no H2 C3 O 77.1(13) . . . no H2 C3 H2 108.5(16) . . . no H2 C3 H11 102.3(17) . . . no H2 C3 H3 114.9(18) . . . no H2 C3 H8 112.2(15) . . . no H2 C3 C7 46.3(12) . . . no H2 C3 C2 76.3(14) . . . no H2 C3 H4 92.0(16) . . . no H2 C3 C5 95.0(14) . . . no H2 C3 C3 57.0(14) . . . no H2 C3 H1 55.4(16) . . . no H2 C3 C12 111.8(14) . . . no O C3 H2 83.0(14) 1_556 1_556 1_556 no O C3 H11 44.3(10) 1_556 1_556 1_556 no O C3 H3 107.8(16) 1_556 1_556 1_556 no O C3 H8 48.0(9) 1_556 1_556 1_556 no O C3 C7 122.7(2) 1_556 1_556 1_556 ? O C3 C2 67.9(10) 1_556 1_556 1_556 ? O C3 H4 97.7(12) 1_556 1_556 1_556 no O C3 C5 84.6(10) 1_556 1_556 1_556 ? O C3 C3 73.0(10) 1_556 1_556 1_556 ? O C3 H1 86.2(13) 1_556 1_556 1_556 no O C3 C12 56.6(6) 1_556 1_556 1_556 ? H2 C3 H11 108.7(17) 2_336 2_336 2_336 no H2 C3 H3 136.6(19) 2_336 2_336 2_336 no H2 C3 H8 41.8(16) 2_336 2_336 2_336 no H2 C3 C7 118.3(16) 2_336 2_336 2_336 no H2 C3 C2 33.2(14) 2_336 2_336 2_336 no H2 C3 H4 25.3(16) 2_336 2_336 2_336 no H2 C3 C5 14.4(15) 2_336 2_336 2_336 no H2 C3 C3 51.5(15) 2_336 2_336 2_336 no H2 C3 H1 55.3(17) 2_336 2_336 2_336 no H2 C3 C12 111.6(15) 2_336 2_336 2_336 no H11 C3 H3 64.2(17) 2_436 2_436 2_436 no H11 C3 H8 67.2(13) 2_436 2_436 2_436 no H11 C3 C7 129.3(9) 2_436 2_436 2_436 no H11 C3 C2 108.9(11) 2_436 2_436 2_436 no H11 C3 H4 132.4(14) 2_436 2_436 2_436 no H11 C3 C5 118.0(11) 2_436 2_436 2_436 no H11 C3 C3 117.4(11) 2_436 2_436 2_436 no H11 C3 H1 130.5(14) 2_436 2_436 2_436 no H11 C3 C12 12.7(9) 2_436 2_436 2_436 no H3 C3 H8 117.2(17) 2_436 2_436 2_436 no H3 C3 C7 91.6(14) 2_436 2_436 2_436 no H3 C3 C2 167.4(14) 2_436 2_436 2_436 no H3 C3 H4 146.1(15) 2_436 2_436 2_436 no H3 C3 C5 149.3(13) 2_436 2_436 2_436 no H3 C3 C3 171.7(14) 2_436 2_436 2_436 no H3 C3 H1 161.6(15) 2_436 2_436 2_436 no H3 C3 C12 53.1(13) 2_436 2_436 2_436 no H8 C3 C7 151.0(9) 2_336 2_336 2_336 no H8 C3 C2 50.8(10) 2_336 2_336 2_336 no H8 C3 H4 65.4(13) 2_336 2_336 2_336 no H8 C3 C5 51.2(10) 2_336 2_336 2_336 no H8 C3 C3 69.7(10) 2_336 2_336 2_336 no H8 C3 H1 81.0(13) 2_336 2_336 2_336 no H8 C3 C12 72.3(9) 2_336 2_336 2_336 no C7 C3 C2 100.7(5) . . . ? C7 C3 H4 93.0(10) . . . no C7 C3 C5 105.4(6) . . . ? C7 C3 C3 81.3(5) . . . ? C7 C3 H1 70.5(9) . . . no C7 C3 C12 129.7(2) . . . ? C2 C3 H4 31.5(8) 2_336 2_336 2_336 no C2 C3 C5 22.95(11) 2_336 2_336 2_336 ? C2 C3 C3 20.65(12) 2_336 2_336 2_336 ? C2 C3 H1 30.2(8) 2_336 2_336 2_336 no C2 C3 C12 118.5(4) 2_336 2_336 2_336 ? H4 C3 C5 14.5(8) 2_336 2_336 2_336 no H4 C3 C3 39.6(8) 2_336 2_336 2_336 no H4 C3 H1 36.7(11) 2_336 2_336 2_336 no H4 C3 C12 136.8(10) 2_336 2_336 2_336 no C5 C3 C3 38.4(1) 2_336 2_336 2_336 ? C5 C3 H1 40.9(8) 2_336 2_336 2_336 no C5 C3 C12 123.2(5) 2_336 2_336 2_336 ? C3 C3 H1 13.6(7) 2_336 2_336 2_336 no C3 C3 C12 129.3(5) 2_336 2_336 2_336 ? H1 C3 C12 142.7(9) 2_336 2_336 2_336 no N2 C4 C3 122.8(5) . . . ? N2 C4 C6 116.5(5) . . . ? N2 C4 H1 146.0(16) . . . no N2 C4 H7 142.6 . . . no N2 C4 H5 102.4 . . . no N2 C4 H6 100.7 . . . no N2 C4 C1 30.8(3) . . . ? N2 C4 C2 93.1(4) . . . ? N2 C4 N1 62.4(3) . . . ? N2 C4 H3 92.7(16) . . . no N2 C4 H2 115.5(16) . . . no N2 C4 O 21.5(3) . . . ? N2 C4 H4 92.9(14) . . . no N2 C4 C5 103.4(3) . . . ? N2 C4 C5 107.2(10) . . . ? N2 C4 H10 45.1(11) . . . no N2 C4 C5 87.7(10) . . . ? N2 C4 H8 154.8(9) . . . no C3 C4 C6 120.7(4) . . . ? C3 C4 H1 23.2(15) . . . no C3 C4 H7 94.6 . . . no C3 C4 H5 130.4 . . . no C3 C4 H6 130.7 . . . no C3 C4 C1 91.9(3) . . . ? C3 C4 C2 29.6(3) . . . ? C3 C4 N1 60.4(3) . . . ? C3 C4 H3 84.3(15) . . . no C3 C4 H2 83.1(15) . . . no C3 C4 O 101.4(3) . . . ? C3 C4 H4 84.0(12) . . . no C3 C4 C5 19.5(3) . . . ? C3 C4 C5 78.7(9) . . . ? C3 C4 H10 144.9(11) . . . no C3 C4 C5 82.9(9) . . . ? C3 C4 H8 65.8(9) . . . no C6 C4 H1 97.5(16) . . . no C6 C4 H7 26.1 . . . no C6 C4 H5 26.5 . . . no C6 C4 H6 26.2 . . . no C6 C4 C1 147.3(4) . . . ? C6 C4 C2 150.2(4) . . . ? C6 C4 N1 177.2(4) . . . ? C6 C4 H3 91.4(15) . . . no C6 C4 H2 73.6(16) . . . no C6 C4 O 137.9(3) . . . ? C6 C4 H4 95.3(9) . . . no C6 C4 C5 139.9(3) . . . ? C6 C4 C5 86.5(3) . . . ? C6 C4 H10 80.5(11) . . . no C6 C4 C5 98.0(4) . . . ? C6 C4 H8 61.6(9) . . . no H1 C4 H7 71.4 . . . no H1 C4 H5 109.4 . . . no H1 C4 H6 110.2 . . . no H1 C4 C1 115.1(16) . . . no H1 C4 C2 52.8(16) . . . no H1 C4 N1 83.6(16) . . . no H1 C4 H3 84.7(21) . . . no H1 C4 H2 73.9(20) . . . no H1 C4 O 124.6(16) . . . no H1 C4 H4 84.9(19) . . . no H1 C4 C5 42.6(16) . . . no H1 C4 C5 74.6(17) . . . no H1 C4 H10 150.8(18) . . . no H1 C4 C5 86.1(17) . . . no H1 C4 H8 46.0(16) . . . no H7 C4 H5 45.1 . . . no H7 C4 H6 45.1 . . . no H7 C4 C1 173.4 . . . no H7 C4 C2 124.1 . . . no H7 C4 N1 154.8 . . . no H7 C4 H3 88.7 . . . no H7 C4 H2 67.2 . . . no H7 C4 O 164.0 . . . no H7 C4 H4 93.1 . . . no H7 C4 C5 113.8 . . . no H7 C4 C5 80.2 . . . no H7 C4 H10 103.1 . . . no H7 C4 C5 95.6 . . . no H7 C4 H8 40.6 . . . no H5 C4 H6 45.1 . . . no H5 C4 C1 129.8 . . . no H5 C4 C2 154.4 . . . no H5 C4 N1 155.1 . . . no H5 C4 H3 115.4 . . . no H5 C4 H2 57.6 . . . no H5 C4 O 121.1 . . . no H5 C4 H4 73.3 . . . no H5 C4 C5 147.9 . . . no H5 C4 C5 68.4 . . . no H5 C4 H10 81.7 . . . no H5 C4 C5 121.3 . . . no H5 C4 H8 64.5 . . . no H6 C4 C1 128.8 . . . no H6 C4 C2 151.1 . . . no H6 C4 N1 151.0 . . . no H6 C4 H3 70.5 . . . no H6 C4 H2 99.3 . . . no H6 C4 O 120.9 . . . no H6 C4 H4 118.3 . . . no H6 C4 C5 144.2 . . . no H6 C4 C5 111.8 . . . no H6 C4 H10 58.1 . . . no H6 C4 C5 76.3 . . . no H6 C4 H8 85.1 . . . no C1 C4 C2 62.4(2) . . . ? C1 C4 N1 31.6(1) . . . ? C1 C4 H3 91.0(16) . . . no C1 C4 H2 114.8(16) . . . no C1 C4 O 9.50(13) . . . ? C1 C4 H4 88.6(11) . . . no C1 C4 C5 72.7(2) . . . ? C1 C4 C5 102.1(6) . . . ? C1 C4 H10 70.7(11) . . . no C1 C4 C5 84.2(7) . . . ? C1 C4 H8 144.7(9) . . . no C2 C4 N1 30.8(1) . . . ? C2 C4 H3 83.6(15) . . . no C2 C4 H2 97.4(15) . . . no C2 C4 O 71.8(2) . . . ? C2 C4 H4 85.8(9) . . . no C2 C4 C5 10.3(1) . . . ? C2 C4 C5 87.7(5) . . . ? C2 C4 H10 123.1(11) . . . no C2 C4 C5 79.0(4) . . . ? C2 C4 H8 93.1(9) . . . no N1 C4 H3 86.2(15) . . . no N1 C4 H2 109.2(16) . . . no N1 C4 O 41.09(12) . . . ? N1 C4 H4 87.4(9) . . . no N1 C4 C5 41.1(1) . . . ? N1 C4 C5 96.2(2) . . . ? N1 C4 H10 97.3(11) . . . no N1 C4 C5 79.5(2) . . . ? N1 C4 H8 120.6(9) . . . no H3 C4 H2 151.6(18) 2_436 2_436 2_436 no H3 C4 O 92.8(16) 2_436 2_436 2_436 no H3 C4 H4 168.3(15) 2_436 2_436 2_436 no H3 C4 C5 82.2(15) 2_436 2_436 2_436 no H3 C4 C5 158.8(12) 2_436 2_436 2_436 no H3 C4 H10 66.3(17) 2_436 2_436 2_436 no H3 C4 C5 7.0(15) 2_436 2_436 2_436 no H3 C4 H8 112.3(16) 2_436 2_436 2_436 no H2 C4 O 114.6(16) 2_336 2_336 2_336 no H2 C4 H4 26.2(17) 2_336 2_336 2_336 no H2 C4 C5 93.8(15) 2_336 2_336 2_336 no H2 C4 C5 13.3(16) 2_336 2_336 2_336 no H2 C4 H10 131.7(17) 2_336 2_336 2_336 no H2 C4 C5 156.8(13) 2_336 2_336 2_336 no H2 C4 H8 39.4(17) 2_336 2_336 2_336 no O C4 H4 88.7(12) . . . no O C4 C5 82.1(2) . . . ? O C4 C5 102.9(8) . . . ? O C4 H10 63.2(11) . . . no O C4 C5 86.4(8) . . . ? O C4 H8 149.4(9) . . . no H4 C4 C5 86.5(10) 2_336 2_336 2_336 no H4 C4 C5 14.5(9) 2_336 2_336 2_336 no H4 C4 H10 124.3(14) 2_336 2_336 2_336 no H4 C4 C5 164.9(8) 2_336 2_336 2_336 no H4 C4 H8 63.2(14) 2_336 2_336 2_336 no C5 C4 C5 85.8(6) . . . ? C5 C4 H10 130.4(10) . . . no C5 C4 C5 78.6(6) . . . ? C5 C4 H8 84.2(9) . . . no C5 C4 H10 133.8(12) 2_336 2_336 2_336 no C5 C4 C5 160.7(2) 2_336 2_336 2_336 ? C5 C4 H8 48.7(11) 2_336 2_336 2_336 no H10 C4 C5 65.5(12) 2_435 2_435 2_435 no H10 C4 H8 142.2(14) 2_435 2_435 2_435 no C5 C4 H8 117.5(11) 2_436 2_436 2_436 no H3 C5 H4 120.6(66) . . . no H3 C5 H2 97.4(74) . . . no H3 C5 C2 106.7(56) . . . no H3 C5 N1 87.0(55) . . . no H3 C5 C3 122.3(60) . . . no H3 C5 H1 130.5(64) . . . no H3 C5 C7 67.5(58) . . . no H3 C5 H8 94.5(63) . . . no H3 C5 C8 77.7(62) . . . no H3 C5 O 133.3(63) . . . no H3 C5 H5 113.7 . . . no H3 C5 C12 48.9(56) . . . no H3 C5 C4 115.5(58) . . . no H3 C5 C3 154.0(65) . . . no H3 C5 C1 93.5(55) . . . no H3 C5 H1 142.4(64) . . . no H3 C5 C4 145.0(64) . . . no H3 C5 C11 78.9(55) . . . no H3 C5 C4 32.2(65) . . . no H3 C5 C12 92.8(57) . . . no H3 C5 H6 17.5 . . . no H3 C5 H11 88.9(59) . . . no H4 C5 H2 111.6(48) . . . no H4 C5 C2 109.8(32) . . . no H4 C5 N1 138.8(31) . . . no H4 C5 C3 82.8(31) . . . no H4 C5 H1 63.0(32) . . . no H4 C5 C7 169.0(31) . . . no H4 C5 H8 139.7(31) . . . no H4 C5 C8 156.6(30) . . . no H4 C5 O 19.2(31) . . . no H4 C5 H5 83.8 . . . no H4 C5 C12 163.3(30) . . . no H4 C5 C4 93.4(31) . . . no H4 C5 C3 80.8(30) . . . no H4 C5 C1 129.1(31) . . . no H4 C5 H1 94.4(31) . . . no H4 C5 C4 72.5(30) . . . no H4 C5 C11 50.4(31) . . . no H4 C5 C4 95.0(30) . . . no H4 C5 C12 30.7(30) . . . no H4 C5 H6 104.9 . . . no H4 C5 H11 31.6(30) . . . no H2 C5 C2 109.8(42) . . . no H2 C5 N1 92.2(40) . . . no H2 C5 C3 123.5(44) . . . no H2 C5 H1 128.8(45) . . . no H2 C5 C7 72.7(39) . . . no H2 C5 H8 38.4(40) . . . no H2 C5 C8 47.6(39) . . . no H2 C5 O 117.0(41) . . . no H2 C5 H5 27.8 . . . no H2 C5 C12 84.0(40) . . . no H2 C5 C4 120.0(43) . . . no H2 C5 C3 58.6(43) . . . no H2 C5 C1 98.5(41) . . . no H2 C5 H1 53.5(45) . . . no H2 C5 C4 49.5(42) . . . no H2 C5 C11 92.5(41) . . . no H2 C5 C4 127.7(44) . . . no H2 C5 C12 106.1(40) . . . no H2 C5 H6 97.8 . . . no H2 C5 H11 119.6(41) . . . no C2 C5 N1 29.0(2) . . . ? C2 C5 C3 27.0(2) . . . ? C2 C5 H1 46.9(11) . . . no C2 C5 C7 59.4(3) . . . ? C2 C5 H8 74.2(11) . . . no C2 C5 C8 74.7(4) . . . ? C2 C5 O 91.0(3) . . . ? C2 C5 H5 121.6 . . . no C2 C5 C12 67.7(3) . . . ? C2 C5 C4 16.5(2) . . . ? C2 C5 C3 75.9(8) . . . ? C2 C5 C1 19.3(2) . . . ? C2 C5 H1 69.5(11) . . . no C2 C5 C4 96.9(9) . . . ? C2 C5 C11 155.7(4) . . . ? C2 C5 C4 101.2(9) . . . ? C2 C5 C12 135.9(4) . . . ? C2 C5 H6 122.2 . . . no C2 C5 H11 125.5(10) . . . no N1 C5 C3 56.0(2) . . . ? N1 C5 H1 75.9(11) . . . no N1 C5 C7 30.4(2) . . . ? N1 C5 H8 53.8(11) . . . no N1 C5 C8 48.6(3) . . . ? N1 C5 O 119.9(2) . . . ? N1 C5 H5 114.4 . . . no N1 C5 C12 40.9(2) . . . ? N1 C5 C4 45.5(2) . . . ? N1 C5 C3 84.3(10) . . . ? N1 C5 C1 9.72(13) . . . ? N1 C5 H1 72.8(12) . . . no N1 C5 C4 103.2(10) . . . ? N1 C5 C11 165.5(3) . . . ? N1 C5 C4 95.9(10) . . . ? N1 C5 C12 161.5(3) . . . ? N1 C5 H6 104.4 . . . no N1 C5 H11 148.2(9) . . . no C3 C5 H1 19.9(11) . . . no C3 C5 C7 86.4(2) . . . ? C3 C5 H8 95.4(11) . . . no C3 C5 C8 100.0(3) . . . ? C3 C5 O 64.1(2) . . . ? C3 C5 H5 121.2 . . . no C3 C5 C12 93.2(3) . . . ? C3 C5 C4 10.64(12) . . . ? C3 C5 C3 71.6(4) . . . ? C3 C5 C1 46.3(2) . . . ? C3 C5 H1 71.7(9) . . . no C3 C5 C4 90.1(5) . . . ? C3 C5 C11 130.5(3) . . . ? C3 C5 C4 103.2(5) . . . ? C3 C5 C12 109.8(2) . . . ? C3 C5 H6 132.3 . . . no C3 C5 H11 101.1(9) . . . no H1 C5 C7 106.3(11) . . . no H1 C5 H8 110.5(14) . . . no H1 C5 C8 118.2(11) . . . no H1 C5 O 44.4(11) . . . no H1 C5 H5 115.7 . . . no H1 C5 C12 112.1(11) . . . no H1 C5 C4 30.5(11) . . . no H1 C5 C3 70.6(11) . . . no H1 C5 C1 66.2(11) . . . no H1 C5 H1 75.6(16) . . . no H1 C5 C4 84.5(10) . . . no H1 C5 C11 111.3(11) . . . no H1 C5 C4 103.2(11) . . . no H1 C5 C12 90.4(11) . . . no H1 C5 H6 133.4 . . . no H1 C5 H11 83.0(14) . . . no C7 C5 H8 39.3(10) . . . no C7 C5 C8 25.1(3) . . . ? C7 C5 O 149.8(2) . . . ? C7 C5 H5 99.9 . . . no C7 C5 C12 19.7(2) . . . ? C7 C5 C4 75.9(2) . . . ? C7 C5 C3 93.7(10) . . . ? C7 C5 C1 40.1(1) . . . ? C7 C5 H1 80.0(12) . . . no C7 C5 C4 105.4(10) . . . ? C7 C5 C11 140.5(3) . . . ? C7 C5 C4 89.6(10) . . . ? C7 C5 C12 159.6(2) . . . ? C7 C5 H6 84.0 . . . no C7 C5 H11 155.3(8) . . . no H8 C5 C8 17.5(10) . . . no H8 C5 O 132.2(10) . . . no H8 C5 H5 62.7 . . . no H8 C5 C12 56.7(10) . . . no H8 C5 C4 87.9(11) . . . no H8 C5 C3 60.8(12) . . . no H8 C5 C1 60.3(11) . . . no H8 C5 H1 48.0(14) . . . no H8 C5 C4 67.2(11) . . . no H8 C5 C11 129.7(11) . . . no H8 C5 C4 124.2(12) . . . no H8 C5 C12 144.5(11) . . . no H8 C5 H6 105.7 . . . no H8 C5 H11 158.0(13) . . . no C8 C5 O 148.9(2) . . . ? C8 C5 H5 74.8 . . . no C8 C5 C12 40.1(2) . . . ? C8 C5 C4 90.6(3) . . . ? C8 C5 C3 78.1(8) . . . ? C8 C5 C1 57.3(3) . . . ? C8 C5 H1 65.0(11) . . . no C8 C5 C4 84.2(7) . . . ? C8 C5 C11 129.3(4) . . . ? C8 C5 C4 106.8(8) . . . ? C8 C5 C12 149.1(3) . . . ? C8 C5 H6 90.5 . . . no C8 C5 H11 158.7(9) . . . no O C5 H5 90.4 1_556 1_556 1_556 no O C5 C12 154.8(2) 1_556 1_556 1_556 ? O C5 C4 74.8(2) 1_556 1_556 1_556 ? O C5 C3 71.5(7) 1_556 1_556 1_556 ? O C5 C1 110.2(2) 1_556 1_556 1_556 ? O C5 H1 84.2(10) 1_556 1_556 1_556 no O C5 C4 70.0(6) 1_556 1_556 1_556 ? O C5 C11 69.6(2) 1_556 1_556 1_556 ? O C5 C4 103.0(7) 1_556 1_556 1_556 ? O C5 C12 49.50(13) 1_556 1_556 1_556 ? O C5 H6 120.2 1_556 1_556 1_556 no O C5 H11 47.5(8) 1_556 1_556 1_556 no H5 C5 C12 111.8 2_336 2_336 2_336 no H5 C5 C4 123.7 2_336 2_336 2_336 no H5 C5 C3 49.8 2_336 2_336 2_336 no H5 C5 C1 117.8 2_336 2_336 2_336 no H5 C5 H1 52.6 2_336 2_336 2_336 no H5 C5 C4 31.6 2_336 2_336 2_336 no H5 C5 C11 74.7 2_336 2_336 2_336 no H5 C5 C4 134.9 2_336 2_336 2_336 no H5 C5 C12 82.6 2_336 2_336 2_336 no H5 C5 H6 106.5 2_336 2_336 2_336 no H5 C5 H11 96.1 2_336 2_336 2_336 no C12 C5 C4 82.8(3) . . . ? C12 C5 C3 113.4(8) . . . ? C12 C5 C1 49.6(2) . . . ? C12 C5 H1 99.7(11) . . . no C12 C5 C4 123.8(8) . . . ? C12 C5 C11 126.2(2) . . . ? C12 C5 C4 70.0(8) . . . ? C12 C5 C12 141.6(3) . . . ? C12 C5 H6 66.0 . . . no C12 C5 H11 135.6(8) . . . no C4 C5 C3 74.2(6) . . . ? C4 C5 C1 35.76(13) . . . ? C4 C5 H1 71.7(9) . . . no C4 C5 C4 94.2(6) . . . ? C4 C5 C11 140.1(3) . . . ? C4 C5 C4 101.4(6) . . . ? C4 C5 C12 119.7(2) . . . ? C4 C5 H6 128.1 . . . no C4 C5 H11 110.2(9) . . . no C3 C5 C1 81.5(9) 2_336 2_336 2_336 ? C3 C5 H1 13.7(8) 2_336 2_336 2_336 no C3 C5 C4 21.05(11) 2_336 2_336 2_336 ? C3 C5 C11 109.8(9) 2_336 2_336 2_336 ? C3 C5 C4 173.6(2) 2_336 2_336 2_336 ? C3 C5 C12 103.0(10) 2_336 2_336 2_336 ? C3 C5 H6 155.6 2_336 2_336 2_336 no C3 C5 H11 111.0(11) 2_336 2_336 2_336 no C1 C5 H1 71.3(12) . . . no C1 C5 C4 101.6(10) . . . ? C1 C5 C11 167.4(2) . . . ? C1 C5 C4 97.7(10) . . . ? C1 C5 C12 153.6(2) . . . ? C1 C5 H6 110.6 . . . no C1 C5 H11 141.2(9) . . . no H1 C5 C4 30.5(8) 2_336 2_336 2_336 no H1 C5 C11 120.7(12) 2_336 2_336 2_336 no H1 C5 C4 168.6(8) 2_336 2_336 2_336 no H1 C5 C12 116.3(12) 2_336 2_336 2_336 no H1 C5 H6 150.2 2_336 2_336 2_336 no H1 C5 H11 124.6(13) 2_336 2_336 2_336 no C4 C5 C11 90.2(10) 2_336 2_336 2_336 ? C4 C5 C4 160.7(2) 2_336 2_336 2_336 ? C4 C5 C12 87.5(10) 2_336 2_336 2_336 ? C4 C5 H6 137.5 2_336 2_336 2_336 no C4 C5 H11 98.1(12) 2_336 2_336 2_336 no C11 C5 C4 70.5(10) 1_556 1_556 1_556 ? C11 C5 C12 20.8(2) 1_556 1_556 1_556 ? C11 C5 H6 61.4 1_556 1_556 1_556 no C11 C5 H11 30.1(9) 1_556 1_556 1_556 no C4 C5 C12 74.9(10) 2_436 2_436 2_436 ? C4 C5 H6 30.4 2_436 2_436 2_436 no C4 C5 H11 65.9(12) 2_436 2_436 2_436 no C12 C5 H6 75.9 1_556 1_556 1_556 no C12 C5 H11 13.6(8) 1_556 1_556 1_556 no H6 C5 H11 73.5 2_436 2_436 2_436 no H7 C6 H6 109.9 . . . no H7 C6 H5 109.4 . . . no H7 C6 C4 109.7 . . . no H7 C6 N2 139.3 . . . no H7 C6 C3 81.3 . . . no H7 C6 H1 61.3 . . . no H7 C6 H2 76.5 . . . no H7 C6 H9 96.4 . . . no H7 C6 H8 32.8 . . . no H7 C6 H3 93.5 . . . no H7 C6 C1 129.6 . . . no H7 C6 C2 91.4 . . . no H7 C6 H10 150.3 . . . no H7 C6 I 92.0 . . . no H6 C6 H5 109.1 . . . no H6 C6 C4 109.5 . . . no H6 C6 N2 92.2 . . . no H6 C6 C3 121.6 . . . no H6 C6 H1 126.1 . . . no H6 C6 H2 165.3 . . . no H6 C6 H9 86.9 . . . no H6 C6 H8 142.0 . . . no H6 C6 H3 57.7 . . . no H6 C6 C1 98.1 . . . no H6 C6 C2 116.6 . . . no H6 C6 H10 43.4 . . . no H6 C6 I 20.0 . . . no H5 C6 C4 109.1 . . . no H5 C6 N2 93.9 . . . no H5 C6 C3 120.8 . . . no H5 C6 H1 124.2 . . . no H5 C6 H2 56.3 . . . no H5 C6 H9 32.6 . . . no H5 C6 H8 87.4 . . . no H5 C6 H3 156.8 . . . no H5 C6 C1 99.0 . . . no H5 C6 C2 118.7 . . . no H5 C6 H10 94.5 . . . no H5 C6 I 108.6 . . . no C4 C6 N2 29.6(2) . . . ? C4 C6 C3 28.4(2) . . . ? C4 C6 H1 48.4(12) . . . no C4 C6 H2 79.4(15) . . . no C4 C6 H9 140.9(17) . . . no C4 C6 H8 95.9(10) . . . no C4 C6 H3 64.0(14) . . . no C4 C6 C1 19.9(2) . . . ? C4 C6 C2 18.4(2) . . . ? C4 C6 H10 77.0(11) . . . no C4 C6 I 126.1(4) . . . ? N2 C6 C3 58.0(2) . . . ? N2 C6 H1 78.0(12) . . . no N2 C6 H2 90.8(16) . . . no N2 C6 H9 119.2(16) . . . no N2 C6 H8 121.4(10) . . . no N2 C6 H3 69.4(15) . . . no N2 C6 C1 9.71(13) . . . ? N2 C6 C2 47.9(2) . . . ? N2 C6 H10 51.6(11) . . . no N2 C6 I 112.0(6) . . . ? C3 C6 H1 20.0(11) . . . no C3 C6 H2 71.9(15) . . . no C3 C6 H9 150.6(15) . . . no C3 C6 H8 71.5(10) . . . no C3 C6 H3 64.6(13) . . . no C3 C6 C1 48.3(2) . . . ? C3 C6 C2 10.18(12) . . . ? C3 C6 H10 101.7(11) . . . no C3 C6 I 129.5(4) . . . ? H1 C6 H2 68.6(18) . . . no H1 C6 H9 143.8(17) . . . no H1 C6 H8 54.8(14) . . . no H1 C6 H3 69.4(16) . . . no H1 C6 C1 68.3(12) . . . no H1 C6 C2 30.1(11) . . . no H1 C6 H10 119.0(15) . . . no H1 C6 I 125.7(13) . . . no H2 C6 H9 79.0(20) 2_336 2_336 2_336 no H2 C6 H8 43.8(17) 2_336 2_336 2_336 no H2 C6 H3 136.4(18) 2_336 2_336 2_336 no H2 C6 C1 86.9(16) 2_336 2_336 2_336 no H2 C6 C2 75.6(15) 2_336 2_336 2_336 no H2 C6 H10 132.8(18) 2_336 2_336 2_336 no H2 C6 I 154.5(15) 2_336 2_336 2_336 no H9 C6 H8 90.7(16) 1_545 1_545 1_545 no H9 C6 H3 144.6(18) 1_545 1_545 1_545 no H9 C6 C1 126.9(16) 1_545 1_545 1_545 no H9 C6 C2 150.8(16) 1_545 1_545 1_545 no H9 C6 H10 94.6(17) 1_545 1_545 1_545 no H9 C6 I 79.7(15) 1_545 1_545 1_545 no H8 C6 H3 114.8(15) 2_336 2_336 2_336 no H8 C6 C1 113.2(10) 2_336 2_336 2_336 no H8 C6 C2 80.8(10) 2_336 2_336 2_336 no H8 C6 H10 172.8(15) 2_336 2_336 2_336 no H8 C6 I 122.8(12) 2_336 2_336 2_336 no H3 C6 C1 67.0(14) 2_436 2_436 2_436 no H3 C6 C2 62.2(13) 2_436 2_436 2_436 no H3 C6 H10 62.6(16) 2_436 2_436 2_436 no H3 C6 I 66.0(13) 2_436 2_436 2_436 no C1 C6 C2 38.22(11) . . . ? C1 C6 H10 59.7(11) . . . no C1 C6 I 117.4(5) . . . ? C2 C6 H10 92.2(11) . . . no C2 C6 I 128.1(3) . . . ? H10 C6 I 63.0(12) 2_435 2_435 2_435 no C8 C7 C12 121.3(5) . . . ? C8 C7 N1 120.3(4) . . . ? C8 C7 H11 143.3(17) . . . no C8 C7 H8 24.0(17) . . . no C8 C7 C9 30.4(3) . . . ? C8 C7 C11 90.6(4) . . . ? C8 C7 C1 123.5(5) . . . ? C8 C7 C2 108.8(7) . . . ? C8 C7 H3 97.7(19) . . . no C8 C7 O 116.8(8) . . . ? C8 C7 H2 72.6(21) . . . no C8 C7 C10 60.7(4) . . . ? C8 C7 C5 92.7(9) . . . ? C8 C7 H10 99.5(13) . . . no C8 C7 H4 99.6(13) . . . no C8 C7 C3 113.7(6) . . . ? C8 C7 N2 124.8(4) . . . ? C8 C7 O 64.9(3) . . . ? C8 C7 H4 93.7(12) . . . no C8 C7 H9 60.1(12) . . . no C12 C7 N1 118.4(4) . . . ? C12 C7 H11 22.6(17) . . . no C12 C7 H8 145.3(17) . . . no C12 C7 C9 90.9(4) . . . ? C12 C7 C11 30.7(3) . . . ? C12 C7 C1 106.6(6) . . . ? C12 C7 C2 122.9(6) . . . ? C12 C7 H3 102.5(17) . . . no C12 C7 O 93.4(7) . . . ? C12 C7 H2 126.2(18) . . . no C12 C7 C10 60.6(3) . . . ? C12 C7 C5 116.7(9) . . . ? C12 C7 H10 22.1(13) . . . no C12 C7 H4 63.9(12) . . . no C12 C7 C3 122.5(5) . . . ? C12 C7 N2 110.1(5) . . . ? C12 C7 O 150.2(3) . . . ? C12 C7 H4 118.1(11) . . . no C12 C7 H9 61.2(12) . . . no N1 C7 H11 96.2(17) . . . no N1 C7 H8 96.3(17) . . . no N1 C7 C9 150.6(4) . . . ? N1 C7 C11 149.2(4) . . . ? N1 C7 C1 30.8(2) . . . ? N1 C7 C2 28.7(2) . . . ? N1 C7 H3 69.6(17) . . . no N1 C7 O 58.1(2) . . . ? N1 C7 H2 73.5(18) . . . no N1 C7 C10 178.5(3) . . . ? N1 C7 C5 60.2(2) . . . ? N1 C7 H10 140.1(13) . . . no N1 C7 H4 105.5(9) . . . no N1 C7 C3 17.5(2) . . . ? N1 C7 N2 20.3(2) . . . ? N1 C7 O 63.7(4) . . . ? N1 C7 H4 57.5(8) . . . no N1 C7 H9 179.6(12) . . . no H11 C7 H8 167.0(24) . . . no H11 C7 C9 113.2(17) . . . no H11 C7 C11 53.1(17) . . . no H11 C7 C1 85.4(17) . . . no H11 C7 C2 105.6(17) . . . no H11 C7 H3 99.2(23) . . . no H11 C7 O 77.4(17) . . . no H11 C7 H2 127.0(24) . . . no H11 C7 C10 82.9(17) . . . no H11 C7 C5 110.6(17) . . . no H11 C7 H10 44.6(21) . . . no H11 C7 H4 63.6(19) . . . no H11 C7 C3 102.5(17) . . . no H11 C7 N2 87.9(17) . . . no H11 C7 O 138.9(15) . . . no H11 C7 H4 111.0(19) . . . no H11 C7 H9 83.4(20) . . . no H8 C7 C9 54.3(17) . . . no H8 C7 C11 114.6(17) . . . no H8 C7 C1 103.7(17) . . . no H8 C7 C2 87.2(17) . . . no H8 C7 H3 88.6(24) . . . no H8 C7 O 106.3(17) . . . no H8 C7 H2 60.7(25) . . . no H8 C7 C10 84.7(17) . . . no H8 C7 C5 78.9(18) . . . no H8 C7 H10 123.4(21) . . . no H8 C7 H4 109.3(20) . . . no H8 C7 C3 90.5(17) . . . no H8 C7 N2 102.7(17) . . . no H8 C7 O 46.4(16) . . . no H8 C7 H4 79.0(19) . . . no H8 C7 H9 84.1(20) . . . no C9 C7 C11 60.2(3) . . . ? C9 C7 C1 145.7(4) . . . ? C9 C7 C2 133.4(5) . . . ? C9 C7 H3 105.1(18) . . . no C9 C7 O 125.6(6) . . . ? C9 C7 H2 88.8(20) . . . no C9 C7 C10 30.4(2) . . . ? C9 C7 C5 107.5(6) . . . ? C9 C7 H10 69.1(12) . . . no C9 C7 H4 87.5(11) . . . no C9 C7 C3 141.3(4) . . . ? C9 C7 N2 151.6(3) . . . ? C9 C7 O 91.7(3) . . . ? C9 C7 H4 109.5(10) . . . no C9 C7 H9 29.8(12) . . . no C11 C7 C1 131.9(4) . . . ? C11 C7 C2 145.5(5) . . . ? C11 C7 H3 108.9(17) . . . no C11 C7 O 110.2(5) . . . ? C11 C7 H2 120.3(17) . . . no C11 C7 C10 29.9(2) . . . ? C11 C7 C5 123.1(5) . . . ? C11 C7 H10 9.4(12) . . . no C11 C7 H4 65.9(10) . . . no C11 C7 C3 150.0(4) . . . ? C11 C7 N2 138.3(4) . . . ? C11 C7 O 140.0(4) . . . ? C11 C7 H4 125.6(9) . . . no C11 C7 H9 30.4(12) . . . no C1 C7 C2 59.4(2) . . . ? C1 C7 H3 99.7(18) . . . no C1 C7 O 27.3(2) . . . ? C1 C7 H2 103.1(18) . . . no C1 C7 C10 150.0(2) . . . ? C1 C7 C5 91.0(2) . . . ? C1 C7 H10 126.8(12) . . . no C1 C7 H4 74.9(9) . . . no C1 C7 C3 48.2(2) . . . ? C1 C7 N2 10.52(12) . . . ? C1 C7 O 58.6(3) . . . ? C1 C7 H4 88.3(8) . . . no C1 C7 H9 149.0(12) . . . no C2 C7 H3 42.0(17) . . . no C2 C7 O 86.8(2) . . . ? C2 C7 H2 46.2(19) . . . no C2 C7 C10 150.5(2) . . . ? C2 C7 C5 31.5(2) . . . ? C2 C7 H10 137.6(12) . . . no C2 C7 H4 134.1(9) . . . no C2 C7 C3 11.25(13) . . . ? C2 C7 N2 49.0(2) . . . ? C2 C7 O 74.4(7) . . . ? C2 C7 H4 28.8(8) . . . no C2 C7 H9 151.6(12) . . . no H3 C7 O 126.5(18) . . . no H3 C7 H2 28.0(20) . . . no H3 C7 C10 109.4(17) . . . no H3 C7 C5 14.9(15) . . . no H3 C7 H10 104.5(20) . . . no H3 C7 H4 162.0(17) . . . no H3 C7 C3 52.8(17) . . . no H3 C7 N2 89.2(18) . . . no H3 C7 O 105.5(17) . . . no H3 C7 H4 17.0(17) . . . no H3 C7 H9 110.6(21) . . . no O C7 H2 128.7(17) . . . no O C7 C10 122.7(2) . . . ? O C7 C5 118.3(2) . . . ? O C7 H10 108.2(12) . . . no O C7 H4 47.9(9) . . . no O C7 C3 75.5(2) . . . ? O C7 N2 37.8(2) . . . ? O C7 O 61.4(6) . . . ? O C7 H4 115.6(8) . . . no O C7 H9 121.7(12) . . . no H2 C7 C10 106.1(18) . . . no H2 C7 C5 20.2(19) . . . no H2 C7 H10 120.1(19) . . . no H2 C7 H4 169.4(18) . . . no H2 C7 C3 56.7(18) . . . no H2 C7 N2 93.4(18) . . . no H2 C7 O 83.6(17) . . . no H2 C7 H4 21.5(21) . . . no H2 C7 H9 106.8(21) . . . no C10 C7 C5 119.0(2) . . . ? C10 C7 H10 38.8(12) . . . no C10 C7 H4 75.1(9) . . . no C10 C7 C3 161.8(2) . . . ? C10 C7 N2 160.3(2) . . . ? C10 C7 O 117.8(4) . . . ? C10 C7 H4 121.7(8) . . . no C10 C7 H9 1.3(13) . . . no C5 C7 H10 119.2(12) . . . no C5 C7 H4 164.8(9) . . . no C5 C7 C3 42.8(2) . . . ? C5 C7 N2 80.5(2) . . . ? C5 C7 O 90.7(8) . . . ? C5 C7 H4 2.7(8) . . . no C5 C7 H9 120.0(12) . . . no H10 C7 H4 67.6(14) . . . no H10 C7 C3 140.9(12) . . . no H10 C7 N2 131.7(12) . . . no H10 C7 O 147.7(11) . . . no H10 C7 H4 121.5(14) . . . no H10 C7 H9 39.5(16) . . . no H4 C7 C3 122.9(9) 1_554 1_554 1_554 no H4 C7 N2 85.2(9) 1_554 1_554 1_554 no H4 C7 O 86.6(11) 1_554 1_554 1_554 no H4 C7 H4 162.5(17) 1_554 1_554 1_554 no H4 C7 H9 74.2(15) 1_554 1_554 1_554 no C3 C7 N2 37.79(11) . . . ? C3 C7 O 69.4(6) . . . ? C3 C7 H4 40.1(8) . . . no C3 C7 H9 162.8(12) . . . no N2 C7 O 60.51(12) . . . ? N2 C7 H4 77.9(8) . . . no N2 C7 H9 159.4(12) . . . no O C7 H4 88.8(11) 2_335 2_335 2_335 no O C7 H9 116.6(13) 2_335 2_335 2_335 no H4 C7 H9 122.7(14) . . . no H8 C8 C7 120.9(35) . . . no H8 C8 C9 119.5(35) . . . no H8 C8 C10 149.3(35) . . . no H8 C8 C12 150.6(35) . . . no H8 C8 N1 90.2(35) . . . no H8 C8 H2 68.9(37) . . . no H8 C8 C11 178.0(31) . . . no H8 C8 I 82.7(35) . . . no H8 C8 H3 91.2(36) . . . no H8 C8 C2 77.9(35) . . . no H8 C8 C5 78.6(34) . . . no H8 C8 N2 64.7(31) . . . no H8 C8 H11 142.9(37) . . . no H8 C8 H9 140.0(38) . . . no H8 C8 C1 90.4(34) . . . no H8 C8 O 42.6(31) . . . no H8 C8 O 99.7(33) . . . no H8 C8 H7 27.3 . . . no H8 C8 C1 57.0(30) . . . no H8 C8 H1 17.7(36) . . . no H8 C8 H10 175.6(32) . . . no C7 C8 C9 119.4(5) . . . ? C7 C8 C10 89.6(4) . . . ? C7 C8 C12 29.7(3) . . . ? C7 C8 N1 30.7(3) . . . ? C7 C8 H2 78.0(20) . . . no C7 C8 C11 59.8(3) . . . ? C7 C8 I 156.0(3) . . . ? C7 C8 H3 56.8(14) . . . no C7 C8 C2 47.1(5) . . . ? C7 C8 C5 62.2(7) . . . ? C7 C8 N2 110.4(6) . . . ? C7 C8 H11 22.1(10) . . . no C7 C8 H9 99.0(15) . . . no C7 C8 C1 36.8(4) . . . ? C7 C8 O 93.8(4) . . . ? C7 C8 O 42.8(6) . . . ? C7 C8 H7 131.2 . . . no C7 C8 C1 95.9(6) . . . ? C7 C8 H1 103.5(9) . . . no C7 C8 H10 59.7(11) . . . no C9 C8 C10 29.8(3) . . . ? C9 C8 C12 89.8(4) . . . ? C9 C8 N1 150.1(4) . . . ? C9 C8 H2 121.5(17) . . . no C9 C8 C11 59.6(3) . . . ? C9 C8 I 36.8(3) . . . ? C9 C8 H3 118.7(14) . . . no C9 C8 C2 151.5(4) . . . ? C9 C8 C5 128.7(4) . . . ? C9 C8 N2 98.0(4) . . . ? C9 C8 H11 97.6(11) . . . no C9 C8 H9 20.5(15) . . . no C9 C8 C1 145.8(4) . . . ? C9 C8 O 135.8(5) . . . ? C9 C8 O 127.8(3) . . . ? C9 C8 H7 102.0 . . . no C9 C8 C1 120.1(5) . . . ? C9 C8 H1 136.5(9) . . . no C9 C8 H10 59.7(11) . . . no C10 C8 C12 59.9(3) . . . ? C10 C8 N1 120.3(3) . . . ? C10 C8 H2 119.8(17) . . . no C10 C8 C11 29.8(2) . . . ? C10 C8 I 66.7(3) . . . ? C10 C8 H3 104.7(14) . . . no C10 C8 C2 128.9(3) . . . ? C10 C8 C5 117.8(5) . . . ? C10 C8 N2 110.0(2) . . . ? C10 C8 H11 67.8(10) . . . no C10 C8 H9 9.5(15) . . . no C10 C8 C1 119.0(4) . . . ? C10 C8 O 148.3(2) . . . ? C10 C8 O 105.9(5) . . . ? C10 C8 H7 128.5 . . . no C10 C8 C1 128.3(2) . . . ? C10 C8 H1 165.4(8) . . . no C10 C8 H10 29.9(11) . . . no C12 C8 N1 60.4(2) . . . ? C12 C8 H2 94.4(19) . . . no C12 C8 C11 30.1(2) . . . ? C12 C8 I 126.5(2) . . . ? C12 C8 H3 70.3(14) . . . no C12 C8 C2 74.1(4) . . . ? C12 C8 C5 80.6(8) . . . ? C12 C8 N2 117.3(6) . . . ? C12 C8 H11 8.2(10) . . . no C12 C8 H9 69.3(15) . . . no C12 C8 C1 62.8(3) . . . ? C12 C8 O 118.1(4) . . . ? C12 C8 O 59.5(6) . . . ? C12 C8 H7 152.1 . . . no C12 C8 C1 112.6(6) . . . ? C12 C8 H1 133.1(9) . . . no C12 C8 H10 30.2(11) . . . no N1 C8 H2 63.7(19) . . . no N1 C8 C11 90.5(2) . . . ? N1 C8 I 172.0(2) . . . ? N1 C8 H3 52.3(14) . . . no N1 C8 C2 24.1(2) . . . ? N1 C8 C5 49.5(4) . . . ? N1 C8 N2 97.8(5) . . . ? N1 C8 H11 52.7(10) . . . no N1 C8 H9 129.7(15) . . . no N1 C8 C1 20.8(2) . . . ? N1 C8 O 68.2(4) . . . ? N1 C8 O 40.0(3) . . . ? N1 C8 H7 104.2 . . . no N1 C8 C1 77.3(5) . . . ? N1 C8 H1 72.9(9) . . . no N1 C8 H10 90.4(11) . . . no H2 C8 C11 109.9(18) . . . no H2 C8 I 109.9(19) . . . no H2 C8 H3 24.1(18) . . . no H2 C8 C2 39.9(19) . . . no H2 C8 C5 15.9(18) . . . no H2 C8 N2 129.7(17) . . . no H2 C8 H11 92.3(22) . . . no H2 C8 H9 123.0(22) . . . no H2 C8 C1 83.0(19) . . . no H2 C8 O 91.7(17) . . . no H2 C8 O 103.3(18) . . . no H2 C8 H7 57.8 . . . no H2 C8 C1 111.6(17) . . . no H2 C8 H1 58.3(18) . . . no H2 C8 H10 107.5(20) . . . no C11 C8 I 96.4(3) . . . ? C11 C8 H3 87.8(14) . . . no C11 C8 C2 102.2(3) . . . ? C11 C8 C5 100.6(6) . . . ? C11 C8 N2 117.0(4) . . . ? C11 C8 H11 38.0(10) . . . no C11 C8 H9 39.2(15) . . . no C11 C8 C1 90.9(4) . . . ? C11 C8 O 139.4(3) . . . ? C11 C8 O 82.1(6) . . . ? C11 C8 H7 150.8 . . . no C11 C8 C1 124.9(4) . . . ? C11 C8 H1 162.6(9) . . . no C11 C8 H10 2.6(9) . . . no I C8 H3 123.8(14) . . . no I C8 C2 148.8(3) . . . ? I C8 C5 124.8(4) . . . ? I C8 N2 82.6(5) . . . ? I C8 H11 134.4(10) . . . no I C8 H9 57.3(15) . . . no I C8 C1 161.7(3) . . . ? I C8 O 108.2(3) . . . ? I C8 O 145.0(4) . . . ? I C8 H7 67.8 . . . no I C8 C1 101.7(5) . . . ? I C8 H1 99.7(9) . . . no I C8 H10 96.4(11) . . . no H3 C8 C2 33.9(14) . . . no H3 C8 C5 13.2(13) . . . no H3 C8 N2 143.0(14) . . . no H3 C8 H11 68.5(17) . . . no H3 C8 H9 111.1(20) . . . no H3 C8 C1 73.1(14) . . . no H3 C8 O 103.4(15) . . . no H3 C8 O 91.1(14) . . . no H3 C8 H7 81.9 . . . no H3 C8 C1 121.1(15) . . . no H3 C8 H1 77.9(15) . . . no H3 C8 H10 85.7(17) . . . no C2 C8 C5 26.9(2) . . . ? C2 C8 N2 110.2(5) . . . ? C2 C8 H11 68.0(11) . . . no C2 C8 H9 137.7(15) . . . no C2 C8 C1 43.21(12) . . . ? C2 C8 O 72.6(6) . . . ? C2 C8 O 63.4(2) . . . ? C2 C8 H7 84.2 . . . no C2 C8 C1 88.0(6) . . . ? C2 C8 H1 60.5(8) . . . no C2 C8 H10 101.1(11) . . . no C5 C8 N2 131.1(5) . . . ? C5 C8 H11 77.5(12) . . . no C5 C8 H9 123.7(15) . . . no C5 C8 C1 69.7(2) . . . ? C5 C8 O 91.3(6) . . . ? C5 C8 O 89.5(2) . . . ? C5 C8 H7 72.3 . . . no C5 C8 C1 109.9(6) . . . ? C5 C8 H1 64.8(9) . . . no C5 C8 H10 98.6(12) . . . no N2 C8 H11 113.6(11) 2_335 2_335 2_335 no N2 C8 H9 105.1(14) 2_335 2_335 2_335 no N2 C8 C1 79.1(3) 2_335 2_335 2_335 ? N2 C8 O 39.8(2) 2_335 2_335 2_335 ? N2 C8 O 67.61(12) 2_335 2_335 2_335 ? N2 C8 H7 86.3 2_335 2_335 2_335 no N2 C8 C1 22.1(2) 2_335 2_335 2_335 ? N2 C8 H1 71.7(8) 2_335 2_335 2_335 no N2 C8 H10 119.6(10) 2_335 2_335 2_335 no H11 C8 H9 77.1(18) . . . no H11 C8 C1 54.7(10) . . . no H11 C8 O 110.4(10) . . . no H11 C8 O 52.4(11) . . . no H11 C8 H7 149.8 . . . no H11 C8 C1 106.3(11) . . . no H11 C8 H1 125.6(13) . . . no H11 C8 H10 38.2(15) . . . no H9 C8 C1 127.0(15) . . . no H9 C8 O 144.7(14) . . . no H9 C8 O 112.1(14) . . . no H9 C8 H7 121.1 . . . no H9 C8 C1 125.2(14) . . . no H9 C8 H1 156.9(16) . . . no H9 C8 H10 39.4(18) . . . no C1 C8 O 57.03(12) . . . ? C1 C8 O 20.4(2) . . . ? C1 C8 H7 111.8 . . . no C1 C8 C1 60.7(3) . . . ? C1 C8 H1 75.5(9) . . . no C1 C8 H10 91.7(11) . . . no O C8 O 59.2(3) 2_335 2_335 2_335 ? O C8 H7 69.9 2_335 2_335 2_335 no O C8 C1 20.01(13) 2_335 2_335 2_335 ? O C8 H1 38.8(8) 2_335 2_335 2_335 no O C8 H10 141.4(10) 2_335 2_335 2_335 no O C8 H7 125.2 . . . no O C8 C1 54.49(12) . . . ? O C8 H1 88.3(9) . . . no O C8 H10 83.6(12) . . . no H7 C8 C1 83.4 2_336 2_336 2_336 no H7 C8 H1 37.1 2_336 2_336 2_336 no H7 C8 H10 148.6 2_336 2_336 2_336 no C1 C8 H1 57.6(8) 2_335 2_335 2_335 no C1 C8 H10 127.4(10) 2_335 2_335 2_335 no H1 C8 H10 161.6(14) 2_336 2_336 2_336 no C8 C9 C10 120.8(5) . . . ? C8 C9 H8 24.5(15) . . . no C8 C9 I 120.0(4) . . . ? C8 C9 H9 146.2(25) . . . no C8 C9 C7 30.2(3) . . . ? C8 C9 C11 90.6(4) . . . ? C8 C9 C12 60.5(3) . . . ? C8 C9 H10 99.4(13) . . . no C8 C9 H5 101.3 . . . no C8 C9 H2 39.4(12) . . . no C8 C9 H9 144.3(14) . . . no C8 C9 N2 60.2(5) . . . ? C8 C9 H11 60.7(9) . . . no C8 C9 N1 19.2(3) . . . ? C10 C9 H8 145.3(16) . . . no C10 C9 I 119.2(5) . . . ? C10 C9 H9 25.6(25) . . . no C10 C9 C7 90.6(4) . . . ? C10 C9 C11 30.2(4) . . . ? C10 C9 C12 60.3(4) . . . ? C10 C9 H10 21.6(13) . . . no C10 C9 H5 93.5 . . . no C10 C9 H2 116.9(14) . . . no C10 C9 H9 69.6(13) . . . no C10 C9 N2 126.1(5) . . . ? C10 C9 H11 60.2(9) . . . no C10 C9 N1 101.6(4) . . . ? H8 C9 I 95.4(16) . . . no H8 C9 H9 170.7(29) . . . no H8 C9 C7 54.7(16) . . . no H8 C9 C11 115.1(16) . . . no H8 C9 C12 85.0(16) . . . no H8 C9 H10 123.8(20) . . . no H8 C9 H5 96.6 . . . no H8 C9 H2 42.3(19) . . . no H8 C9 H9 135.6(20) . . . no H8 C9 N2 53.0(15) . . . no H8 C9 H11 85.2(18) . . . no H8 C9 N1 43.7(16) . . . no I C9 H9 93.8(25) . . . no I C9 C7 150.0(3) . . . ? I C9 C11 149.3(3) . . . ? I C9 C12 176.9(2) . . . ? I C9 H10 140.2(13) . . . no I C9 H5 77.3 . . . no I C9 H2 107.7(15) . . . no I C9 H9 63.2(14) . . . no I C9 N2 86.7(5) . . . ? I C9 H11 178.7(9) . . . no I C9 N1 139.0(2) . . . ? H9 C9 C7 116.1(25) . . . no H9 C9 C11 55.8(25) . . . no H9 C9 C12 85.9(25) . . . no H9 C9 H10 47.2(28) . . . no H9 C9 H5 84.1 . . . no H9 C9 H2 135.1(27) . . . no H9 C9 H9 48.9(33) . . . no H9 C9 N2 126.3(22) . . . no H9 C9 H11 85.6(26) . . . no H9 C9 N1 127.2(25) . . . no C7 C9 C11 60.4(2) . . . ? C7 C9 C12 30.3(2) . . . ? C7 C9 H10 69.2(13) . . . no C7 C9 H5 106.4 . . . no C7 C9 H2 49.7(14) . . . no C7 C9 H9 138.8(14) . . . no C7 C9 N2 77.4(5) . . . ? C7 C9 H11 30.6(8) . . . no C7 C9 N1 11.0(1) . . . ? C11 C9 C12 30.1(2) . . . ? C11 C9 H10 9.3(12) . . . no C11 C9 H5 100.6 . . . no C11 C9 H2 94.2(15) . . . no C11 C9 H9 94.0(14) . . . no C11 C9 N2 113.2(5) . . . ? C11 C9 H11 30.0(9) . . . no C11 C9 N1 71.5(2) . . . ? C12 C9 H10 39.0(13) . . . no C12 C9 H5 105.7 . . . no C12 C9 H2 70.6(15) . . . no C12 C9 H9 118.5(14) . . . no C12 C9 N2 96.0(5) . . . ? C12 C9 H11 2.0(8) . . . no C12 C9 N1 41.3(2) . . . ? H10 C9 H5 101.6 . . . no H10 C9 H2 99.1(18) . . . no H10 C9 H9 88.5(18) . . . no H10 C9 N2 120.3(12) . . . no H10 C9 H11 39.0(15) . . . no H10 C9 N1 80.2(13) . . . no H5 C9 H2 138.3 2_335 2_335 2_335 no H5 C9 H9 43.1 2_335 2_335 2_335 no H5 C9 N2 43.7 2_335 2_335 2_335 no H5 C9 H11 103.7 2_335 2_335 2_335 no H5 C9 N1 105.7 2_335 2_335 2_335 no H2 C9 H9 170.9(18) . . . no H2 C9 N2 94.6(13) . . . no H2 C9 H11 72.1(17) . . . no H2 C9 N1 43.5(13) . . . no H9 C9 N2 85.6(14) 2_345 2_345 2_345 no H9 C9 H11 117.0(16) 2_345 2_345 2_345 no H9 C9 N1 143.9(14) 2_345 2_345 2_345 no N2 C9 H11 94.6(10) 2_335 2_335 2_335 no N2 C9 N1 71.3(5) 2_335 2_335 2_335 ? H11 C9 N1 41.6(8) . . . no H9 C10 C11 121.9(44) . . . no H9 C10 C9 118.8(44) . . . no H9 C10 H10 97.0(49) . . . no H9 C10 C12 151.4(44) . . . no H9 C10 C8 147.8(44) . . . no H9 C10 C7 175.1(46) . . . no H9 C10 I 82.0(44) . . . no H9 C10 H11 142.7(44) . . . no H9 C10 H8 139.3(45) . . . no H9 C10 H9 43.4(56) . . . no H9 C10 H5 23.7 . . . no H9 C10 H5 85.2 . . . no H9 C10 H4 116.1(45) . . . no C11 C10 C9 119.1(6) . . . ? C11 C10 H10 25.8(19) . . . no C11 C10 C12 29.7(3) . . . ? C11 C10 C8 89.7(5) . . . ? C11 C10 C7 60.1(4) . . . ? C11 C10 I 156.1(4) . . . ? C11 C10 H11 21.3(10) . . . no C11 C10 H8 98.4(11) . . . no C11 C10 H9 134.7(13) . . . no C11 C10 H5 113.7 . . . no C11 C10 H5 114.5 . . . no C11 C10 H4 57.6(11) . . . no C9 C10 H10 144.2(20) . . . no C9 C10 C12 89.4(4) . . . ? C9 C10 C8 29.3(3) . . . ? C9 C10 C7 59.0(3) . . . ? C9 C10 I 37.1(3) . . . ? C9 C10 H11 97.8(10) . . . no C9 C10 H8 20.7(10) . . . no C9 C10 H9 88.0(13) . . . no C9 C10 H5 124.2 . . . no C9 C10 H5 64.7 . . . no C9 C10 H4 91.1(10) . . . no H10 C10 C12 55.2(19) . . . no H10 C10 C8 115.1(20) . . . no H10 C10 C7 85.4(19) . . . no H10 C10 I 173.6(17) . . . no H10 C10 H11 47.1(22) . . . no H10 C10 H8 123.6(22) . . . no H10 C10 H9 122.2(21) . . . no H10 C10 H5 88.1 . . . no H10 C10 H5 123.8 . . . no H10 C10 H4 72.6(20) . . . no C12 C10 C8 60.0(3) . . . ? C12 C10 C7 30.3(2) . . . ? C12 C10 I 126.4(2) . . . ? C12 C10 H11 8.7(9) . . . no C12 C10 H8 68.7(10) . . . no C12 C10 H9 142.7(14) . . . no C12 C10 H5 140.7 . . . no C12 C10 H5 104.3 . . . no C12 C10 H4 53.9(10) . . . no C8 C10 C7 29.7(2) . . . ? C8 C10 I 66.4(3) . . . ? C8 C10 H11 68.4(10) . . . no C8 C10 H8 8.7(10) . . . no C8 C10 H9 110.8(14) . . . no C8 C10 H5 150.3 . . . no C8 C10 H5 75.2 . . . no C8 C10 H4 73.9(9) . . . no C7 C10 I 96.1(2) . . . ? C7 C10 H11 38.8(9) . . . no C7 C10 H8 38.4(10) . . . no C7 C10 H9 131.8(15) . . . no C7 C10 H5 161.2 . . . no C7 C10 H5 89.9 . . . no C7 C10 H4 60.5(9) . . . no I C10 H11 134.8(9) . . . no I C10 H8 57.7(10) . . . no I C10 H9 61.0(13) . . . no I C10 H5 88.5 . . . no I C10 H5 62.6 . . . no I C10 H4 113.6(11) . . . no H11 C10 H8 77.1(14) . . . no H11 C10 H9 140.2(16) . . . no H11 C10 H5 134.2 . . . no H11 C10 H5 105.8 . . . no H11 C10 H4 51.8(13) . . . no H8 C10 H9 104.5(17) . . . no H8 C10 H5 142.7 . . . no H8 C10 H5 72.1 . . . no H8 C10 H4 79.2(13) . . . no H9 C10 H5 66.0 2_345 2_345 2_345 no H9 C10 H5 42.3 2_345 2_345 2_345 no H9 C10 H4 88.9(17) 2_345 2_345 2_345 no H5 C10 H5 108.3 1_565 1_565 1_565 no H5 C10 H4 133.6 1_565 1_565 1_565 no H5 C10 H4 57.0 2_335 2_335 2_335 no H10 C11 C10 119.1(40) . . . no H10 C11 C12 118.7(40) . . . no H10 C11 H11 96.5(42) . . . no H10 C11 H9 95.4(46) . . . no H10 C11 C9 148.9(40) . . . no H10 C11 C7 148.6(40) . . . no H10 C11 C8 170.5(33) . . . no H10 C11 H4 109.1(35) . . . no H10 C11 H7 64.1 . . . no H10 C11 N2 47.5(37) . . . no H10 C11 N1 137.6(40) . . . no H10 C11 H8 170.0(34) . . . no H10 C11 H3 89.6(35) . . . no H10 C11 C5 100.5(34) . . . no C10 C11 C12 120.9(5) . . . ? C10 C11 H11 144.2(16) . . . no C10 C11 H9 24.6(22) . . . no C10 C11 C9 30.7(3) . . . ? C10 C11 C7 90.1(4) . . . ? C10 C11 C8 60.5(4) . . . ? C10 C11 H4 101.8(13) . . . no C10 C11 H7 120.7 . . . no C10 C11 N2 150.7(4) . . . ? C10 C11 N1 101.6(4) . . . ? C10 C11 H8 60.3(10) . . . no C10 C11 H3 102.1(16) . . . no C10 C11 C5 98.7(10) . . . ? C12 C11 H11 23.6(14) . . . no C12 C11 H9 145.4(22) . . . no C12 C11 C9 90.2(4) . . . ? C12 C11 C7 30.9(3) . . . ? C12 C11 C8 60.5(3) . . . ? C12 C11 H4 69.3(11) . . . no C12 C11 H7 76.2 . . . no C12 C11 N2 82.3(4) . . . ? C12 C11 N1 19.3(3) . . . ? C12 C11 H8 60.7(9) . . . no C12 C11 H3 89.1(13) . . . no C12 C11 C5 81.7(4) . . . ? H11 C11 H9 167.7(28) . . . no H11 C11 C9 113.5(15) . . . no H11 C11 C7 54.3(15) . . . no H11 C11 C8 83.8(15) . . . no H11 C11 H4 67.2(18) . . . no H11 C11 H7 69.6 . . . no H11 C11 N2 59.2(14) . . . no H11 C11 N1 42.8(15) . . . no H11 C11 H8 84.0(18) . . . no H11 C11 H3 80.5(20) . . . no H11 C11 C5 77.0(16) . . . no H9 C11 C9 55.3(22) . . . no H9 C11 C7 114.6(22) . . . no H9 C11 C8 85.0(22) . . . no H9 C11 H4 105.9(25) . . . no H9 C11 H7 118.8 . . . no H9 C11 N2 129.0(21) . . . no H9 C11 N1 126.1(22) . . . no H9 C11 H8 84.8(24) . . . no H9 C11 H3 96.6(26) . . . no H9 C11 C5 97.9(23) . . . no C9 C11 C7 59.4(3) . . . ? C9 C11 C8 29.8(2) . . . ? C9 C11 H4 90.7(12) . . . no C9 C11 H7 117.9 . . . no C9 C11 N2 158.7(4) . . . ? C9 C11 N1 70.9(3) . . . ? C9 C11 H8 29.5(9) . . . no C9 C11 H3 102.6(15) . . . no C9 C11 C5 94.3(10) . . . ? C7 C11 C8 29.6(2) . . . ? C7 C11 H4 72.5(10) . . . no C7 C11 H7 92.1 . . . no C7 C11 N2 111.2(4) . . . ? C7 C11 N1 11.5(2) . . . ? C7 C11 H8 29.8(9) . . . no C7 C11 H3 95.4(12) . . . no C7 C11 C5 84.8(4) . . . ? C8 C11 H4 79.8(11) . . . no C8 C11 H7 107.4 . . . no C8 C11 N2 137.7(3) . . . ? C8 C11 N1 41.1(2) . . . ? C8 C11 H8 0.5(8) . . . no C8 C11 H3 99.7(14) . . . no C8 C11 C5 88.8(8) . . . ? H4 C11 H7 135.0 1_554 1_554 1_554 no H4 C11 N2 68.1(10) 1_554 1_554 1_554 no H4 C11 N1 70.8(10) 1_554 1_554 1_554 no H4 C11 H8 80.3(13) 1_554 1_554 1_554 no H4 C11 H3 23.0(14) 1_554 1_554 1_554 no H4 C11 C5 12.8(9) 1_554 1_554 1_554 no H7 C11 N2 79.7 2_436 2_436 2_436 no H7 C11 N1 85.9 2_436 2_436 2_436 no H7 C11 H8 107.1 2_436 2_436 2_436 no H7 C11 H3 136.4 2_436 2_436 2_436 no H7 C11 C5 140.4 2_436 2_436 2_436 no N2 C11 N1 100.5(3) 2_435 2_435 2_435 ? N2 C11 H8 138.2(9) 2_435 2_435 2_435 no N2 C11 H3 57.5(14) 2_435 2_435 2_435 no N2 C11 C5 65.0(7) 2_435 2_435 2_435 ? N1 C11 H8 41.3(9) . . . no N1 C11 H3 93.3(12) . . . no N1 C11 C5 83.6(2) . . . ? H8 C11 H3 100.2(15) . . . no H8 C11 C5 89.3(11) . . . no H3 C11 C5 11.1(11) 1_554 1_554 1_554 no H11 C12 C11 119.1(34) . . . no H11 C12 C7 121.8(35) . . . no H11 C12 H10 94.7(39) . . . no H11 C12 C10 147.9(34) . . . no H11 C12 C8 149.9(35) . . . no H11 C12 N1 90.8(34) . . . no H11 C12 C9 171.9(33) . . . no H11 C12 O 75.1(35) . . . no H11 C12 H4 83.5(35) . . . no H11 C12 C1 76.0(35) . . . no H11 C12 H3 104.2(36) . . . no H11 C12 H1 44.7(33) . . . no H11 C12 H8 142.1(37) . . . no H11 C12 H9 139.5(36) . . . no H11 C12 O 11.0(34) . . . no H11 C12 C2 92.8(34) . . . no H11 C12 H7 77.6 . . . no H11 C12 C5 105.9(34) . . . no H11 C12 C1 24.1(33) . . . no H11 C12 N2 44.5(33) . . . no H11 C12 H2 121.0(36) . . . no H11 C12 C3 53.9(32) . . . no H11 C12 C5 84.6(34) . . . no C11 C12 C7 118.4(5) . . . ? C11 C12 H10 25.8(19) . . . no C11 C12 C10 29.4(3) . . . ? C11 C12 C8 89.4(4) . . . ? C11 C12 N1 149.8(4) . . . ? C11 C12 C9 59.6(4) . . . ? C11 C12 O 132.8(5) . . . ? C11 C12 H4 85.8(11) . . . no C11 C12 C1 152.0(5) . . . ? C11 C12 H3 118.8(15) . . . no C11 C12 H1 116.6(10) . . . no C11 C12 H8 97.7(11) . . . no C11 C12 H9 21.0(13) . . . no C11 C12 O 109.2(4) . . . ? C11 C12 C2 145.2(4) . . . ? C11 C12 H7 81.3 . . . no C11 C12 C5 123.9(4) . . . ? C11 C12 C1 97.0(4) . . . ? C11 C12 N2 75.8(3) . . . ? C11 C12 H2 112.4(14) . . . no C11 C12 C3 120.7(4) . . . ? C11 C12 C5 77.5(3) . . . ? C7 C12 H10 143.5(19) . . . no C7 C12 C10 89.1(4) . . . ? C7 C12 C8 29.1(3) . . . ? C7 C12 N1 31.4(3) . . . ? C7 C12 C9 58.8(4) . . . ? C7 C12 O 59.8(5) . . . ? C7 C12 H4 92.2(12) . . . no C7 C12 C1 48.1(4) . . . ? C7 C12 H3 52.8(15) . . . no C7 C12 H1 112.2(9) . . . no C7 C12 H8 20.7(11) . . . no C7 C12 H9 97.5(14) . . . no C7 C12 O 132.2(4) . . . ? C7 C12 C2 37.1(5) . . . ? C7 C12 H7 119.7 . . . no C7 C12 C5 43.6(7) . . . ? C7 C12 C1 139.8(5) . . . ? C7 C12 N2 156.3(4) . . . ? C7 C12 H2 36.2(13) . . . no C7 C12 C3 102.0(4) . . . ? C7 C12 C5 99.3(9) . . . ? H10 C12 C10 54.8(19) . . . no H10 C12 C8 114.7(19) . . . no H10 C12 N1 172.9(17) . . . no H10 C12 C9 85.0(19) . . . no H10 C12 O 139.4(16) . . . no H10 C12 H4 91.0(19) . . . no H10 C12 C1 161.3(17) . . . no H10 C12 H3 123.4(21) . . . no H10 C12 H1 93.8(20) . . . no H10 C12 H8 122.9(22) . . . no H10 C12 H9 46.6(22) . . . no H10 C12 O 84.3(19) . . . no H10 C12 C2 155.3(16) . . . no H10 C12 H7 65.4 . . . no H10 C12 C5 132.0(17) . . . no H10 C12 C1 74.9(18) . . . no H10 C12 N2 54.6(18) . . . no H10 C12 H2 126.6(19) . . . no H10 C12 C3 100.5(18) . . . no H10 C12 C5 82.0(17) . . . no C10 C12 C8 60.0(2) . . . ? C10 C12 N1 120.4(3) . . . ? C10 C12 C9 30.3(2) . . . ? C10 C12 O 120.0(6) . . . ? C10 C12 H4 87.1(12) . . . no C10 C12 C1 129.5(3) . . . ? C10 C12 H3 101.6(16) . . . no C10 C12 H1 135.5(9) . . . no C10 C12 H8 68.3(11) . . . no C10 C12 H9 8.5(13) . . . no C10 C12 O 138.5(3) . . . ? C10 C12 C2 119.0(5) . . . ? C10 C12 H7 95.3 . . . no C10 C12 C5 102.9(6) . . . ? C10 C12 C1 124.5(2) . . . ? C10 C12 N2 103.7(3) . . . ? C10 C12 H2 88.6(15) . . . no C10 C12 C3 133.5(3) . . . ? C10 C12 C5 81.7(6) . . . ? C8 C12 N1 60.4(3) . . . ? C8 C12 C9 29.8(2) . . . ? C8 C12 O 78.3(6) . . . ? C8 C12 H4 89.7(13) . . . no C8 C12 C1 74.1(3) . . . ? C8 C12 H3 65.5(16) . . . no C8 C12 H1 133.0(9) . . . no C8 C12 H8 8.3(10) . . . no C8 C12 H9 68.4(13) . . . no C8 C12 O 160.8(3) . . . ? C8 C12 C2 63.2(5) . . . ? C8 C12 H7 119.1 . . . no C8 C12 C5 59.3(8) . . . ? C8 C12 C1 158.8(4) . . . ? C8 C12 N2 154.6(4) . . . ? C8 C12 H2 45.4(15) . . . no C8 C12 C3 121.6(5) . . . ? C8 C12 C5 93.2(10) . . . ? N1 C12 C9 90.1(3) . . . ? N1 C12 O 46.7(2) . . . ? N1 C12 H4 94.1(10) . . . no N1 C12 C1 25.5(2) . . . ? N1 C12 H3 50.6(14) . . . no N1 C12 H1 87.1(9) . . . no N1 C12 H8 52.1(11) . . . no N1 C12 H9 128.8(13) . . . no N1 C12 O 101.0(3) . . . ? N1 C12 C2 19.2(2) . . . ? N1 C12 H7 111.7 . . . no N1 C12 C5 41.6(3) . . . ? N1 C12 C1 111.5(3) . . . ? N1 C12 N2 132.1(3) . . . ? N1 C12 H2 46.3(12) . . . no N1 C12 C3 79.3(3) . . . ? N1 C12 C5 103.0(5) . . . ? C9 C12 O 99.8(6) . . . ? C9 C12 H4 88.4(13) . . . no C9 C12 C1 101.9(2) . . . ? C9 C12 H3 82.6(16) . . . no C9 C12 H1 143.4(9) . . . no C9 C12 H8 38.1(11) . . . no C9 C12 H9 38.7(13) . . . no C9 C12 O 168.3(2) . . . ? C9 C12 C2 90.8(6) . . . ? C9 C12 H7 109.5 . . . no C9 C12 C5 80.1(8) . . . ? C9 C12 C1 150.3(3) . . . ? C9 C12 N2 131.5(4) . . . ? C9 C12 H2 64.8(15) . . . no C9 C12 C3 134.1(4) . . . ? C9 C12 C5 87.3(9) . . . ? O C12 H4 49.3(10) . . . no O C12 C1 22.77(10) . . . ? O C12 H3 97.2(14) . . . no O C12 H1 104.4(11) . . . no O C12 H8 73.0(11) . . . no O C12 H9 123.5(15) . . . no O C12 O 85.3(5) . . . ? O C12 C2 65.4(2) . . . ? O C12 H7 144.1 . . . no O C12 C5 88.3(2) . . . ? O C12 C1 82.6(3) . . . ? O C12 N2 96.5(3) . . . ? O C12 H2 90.7(12) . . . no O C12 C3 104.2(5) . . . ? O C12 C5 58.3(3) . . . ? H4 C12 C1 72.0(10) 1_554 1_554 1_554 no H4 C12 H3 143.2(16) 1_554 1_554 1_554 no H4 C12 H1 128.2(14) 1_554 1_554 1_554 no H4 C12 H8 90.8(15) 1_554 1_554 1_554 no H4 C12 H9 85.4(18) 1_554 1_554 1_554 no H4 C12 O 87.0(13) 1_554 1_554 1_554 no H4 C12 C2 113.3(10) 1_554 1_554 1_554 no H4 C12 H7 148.0 1_554 1_554 1_554 no H4 C12 C5 133.4(9) 1_554 1_554 1_554 no H4 C12 C1 70.7(11) 1_554 1_554 1_554 no H4 C12 N2 69.0(11) 1_554 1_554 1_554 no H4 C12 H2 128.3(14) 1_554 1_554 1_554 no H4 C12 C3 136.4(11) 1_554 1_554 1_554 no H4 C12 C5 9.0(10) 1_554 1_554 1_554 no C1 C12 H3 75.1(14) . . . no C1 C12 H1 90.9(10) . . . no C1 C12 H8 66.7(10) . . . no C1 C12 H9 136.0(14) . . . no C1 C12 O 86.9(2) . . . ? C1 C12 C2 43.2(1) . . . ? C1 C12 H7 126.4 . . . no C1 C12 C5 66.6(2) . . . ? C1 C12 C1 91.6(2) . . . ? C1 C12 N2 110.1(2) . . . ? C1 C12 H2 71.7(12) . . . no C1 C12 C3 87.3(4) . . . ? C1 C12 C5 81.0(3) . . . ? H3 C12 H1 67.7(17) . . . no H3 C12 H8 60.8(19) . . . no H3 C12 H9 107.9(20) . . . no H3 C12 O 107.4(16) . . . no H3 C12 C2 31.9(14) . . . no H3 C12 H7 67.5 . . . no H3 C12 C5 9.8(13) . . . no H3 C12 C1 126.7(15) . . . no H3 C12 N2 139.8(14) . . . no H3 C12 H2 20.1(17) . . . no H3 C12 C3 56.3(14) . . . no H3 C12 C5 151.4(13) . . . no H1 C12 H8 127.3(13) 2_436 2_436 2_436 no H1 C12 H9 131.7(16) 2_436 2_436 2_436 no H1 C12 O 42.5(9) 2_436 2_436 2_436 no H1 C12 C2 75.3(9) 2_436 2_436 2_436 no H1 C12 H7 40.2 2_436 2_436 2_436 no H1 C12 C5 73.8(10) 2_436 2_436 2_436 no H1 C12 C1 61.1(9) 2_436 2_436 2_436 no H1 C12 N2 72.4(9) 2_436 2_436 2_436 no H1 C12 H2 87.7(16) 2_436 2_436 2_436 no H1 C12 C3 11.4(9) 2_436 2_436 2_436 no H1 C12 C5 128.8(12) 2_436 2_436 2_436 no H8 C12 H9 76.7(17) . . . no H8 C12 O 152.8(11) . . . no H8 C12 C2 55.3(11) . . . no H8 C12 H7 119.8 . . . no H8 C12 C5 53.7(12) . . . no H8 C12 C1 155.4(10) . . . no H8 C12 N2 159.0(10) . . . no H8 C12 H2 40.8(17) . . . no H8 C12 C3 116.1(10) . . . no H8 C12 C5 95.5(13) . . . no H9 C12 O 130.0(13) . . . no H9 C12 C2 127.2(14) . . . no H9 C12 H7 92.3 . . . no H9 C12 C5 110.0(14) . . . no H9 C12 C1 116.3(13) . . . no H9 C12 N2 95.3(13) . . . no H9 C12 H2 96.2(19) . . . no H9 C12 C3 131.9(14) . . . no H9 C12 C5 79.0(14) . . . no O C12 C2 101.0(6) 2_435 2_435 2_435 ? O C12 H7 70.1 2_435 2_435 2_435 no O C12 C5 110.8(8) 2_435 2_435 2_435 ? O C12 C1 19.4(2) 2_435 2_435 2_435 ? O C12 N2 36.9(3) 2_435 2_435 2_435 ? O C12 H2 126.0(15) 2_435 2_435 2_435 no O C12 C3 53.1(4) 2_435 2_435 2_435 ? O C12 C5 86.5(10) 2_435 2_435 2_435 ? C2 C12 H7 93.4 . . . no C2 C12 C5 23.8(1) . . . ? C2 C12 C1 116.5(4) . . . ? C2 C12 N2 137.3(3) . . . ? C2 C12 H2 32.9(13) . . . no C2 C12 C3 65.7(2) . . . ? C2 C12 C5 122.3(3) . . . ? H7 C12 C5 77.2 2_436 2_436 2_436 no H7 C12 C1 82.0 2_436 2_436 2_436 no H7 C12 N2 79.5 2_436 2_436 2_436 no H7 C12 H2 83.7 2_436 2_436 2_436 no H7 C12 C3 40.1 2_436 2_436 2_436 no H7 C12 C5 140.9 2_436 2_436 2_436 no C5 C12 C1 129.6(6) . . . ? C5 C12 N2 146.0(5) . . . ? C5 C12 H2 15.2(14) . . . no C5 C12 C3 62.5(4) . . . ? C5 C12 C5 141.6(3) . . . ? C1 C12 N2 21.1(2) 2_435 2_435 2_435 ? C1 C12 H2 144.8(15) 2_435 2_435 2_435 no C1 C12 C3 72.1(2) 2_435 2_435 2_435 ? C1 C12 C5 68.7(7) 2_435 2_435 2_435 ? N2 C12 H2 160.0(13) 2_435 2_435 2_435 no N2 C12 C3 83.8(2) 2_435 2_435 2_435 ? N2 C12 C5 63.8(7) 2_435 2_435 2_435 ? H2 C12 C3 76.3(14) . . . no H2 C12 C5 134.8(12) . . . no C3 C12 C5 138.5(6) 2_436 2_436 2_436 ? C3 H1 C2 36.4(24) . . . no C3 H1 C4 37.1(23) . . . no C3 H1 H7 91.9 . . . no C3 H1 H4 90.7(39) . . . no C3 H1 O 154.3(46) . . . no C3 H1 C6 71.2(31) . . . no C3 H1 C5 69.9(32) . . . no C3 H1 H11 133.1(40) . . . no C3 H1 H8 131.9(38) . . . no C3 H1 N1 20.5(25) . . . no C3 H1 N2 23.6(25) . . . no C3 H1 H3 67.3(34) . . . no C3 H1 C12 122.9(37) . . . no C3 H1 H5 71.0 . . . no C3 H1 H6 70.3 . . . no C3 H1 H2 86.6(35) . . . no C3 H1 H2 68.6(35) . . . no C3 H1 C2 92.6(35) . . . no C3 H1 C1 163.2(42) . . . no C3 H1 H3 66.9(32) . . . no C3 H1 C1 2.0(25) . . . no C3 H1 C5 82.2(32) . . . no C3 H1 C8 129.6(36) . . . no C3 H1 C3 82.2(34) . . . no C3 H1 N1 113.4(36) . . . no C2 H1 C4 73.4(18) . . . no C2 H1 H7 128.2 . . . no C2 H1 H4 54.3(19) . . . no C2 H1 O 118.7(24) . . . no C2 H1 C6 107.5(20) . . . no C2 H1 C5 33.6(9) . . . no C2 H1 H11 123.2(24) . . . no C2 H1 H8 146.9(26) . . . no C2 H1 N1 15.9(6) . . . no C2 H1 N2 59.9(13) . . . no C2 H1 H3 32.0(16) . . . no C2 H1 C12 122.5(20) . . . no C2 H1 H5 106.8 . . . no C2 H1 H6 105.0 . . . no C2 H1 H2 104.9(25) . . . no C2 H1 H2 33.8(15) . . . no C2 H1 C2 90.3(18) . . . no C2 H1 C1 127.1(21) . . . no C2 H1 H3 78.9(20) . . . no C2 H1 C1 38.3(10) . . . no C2 H1 C5 94.1(18) . . . no C2 H1 C8 141.3(21) . . . no C2 H1 C3 71.4(16) . . . no C2 H1 N1 106.4(19) . . . no C4 H1 H7 54.8 . . . no C4 H1 H4 127.7(27) . . . no C4 H1 O 166.6(26) . . . no C4 H1 C6 34.1(9) . . . no C4 H1 C5 106.9(22) . . . no C4 H1 H11 121.6(26) . . . no C4 H1 H8 104.2(21) . . . no C4 H1 N1 57.6(13) . . . no C4 H1 N2 13.5(7) . . . no C4 H1 H3 103.3(23) . . . no C4 H1 C12 107.8(21) . . . no C4 H1 H5 35.6 . . . no C4 H1 H6 35.2 . . . no C4 H1 H2 70.7(20) . . . no C4 H1 H2 105.1(23) . . . no C4 H1 C2 95.7(20) . . . no C4 H1 C1 159.3(24) . . . no C4 H1 H3 62.2(19) . . . no C4 H1 C1 35.1(10) . . . no C4 H1 C5 74.9(17) . . . no C4 H1 C8 104.9(18) . . . no C4 H1 C3 97.6(20) . . . no C4 H1 N1 112.5(20) . . . no H7 H1 H4 174.6 . . . no H7 H1 O 113.1 . . . no H7 H1 C6 20.7 . . . no H7 H1 C5 161.2 . . . no H7 H1 H11 85.7 . . . no H7 H1 H8 61.1 . . . no H7 H1 N1 112.4 . . . no H7 H1 N2 68.3 . . . no H7 H1 H3 154.2 . . . no H7 H1 C12 75.5 . . . no H7 H1 H5 25.8 . . . no H7 H1 H6 25.4 . . . no H7 H1 H2 63.6 . . . no H7 H1 H2 158.7 . . . no H7 H1 C2 97.3 . . . no H7 H1 C1 104.7 . . . no H7 H1 H3 74.7 . . . no H7 H1 C1 90.0 . . . no H7 H1 C5 77.1 . . . no H7 H1 C8 65.1 . . . no H7 H1 C3 115.3 . . . no H7 H1 N1 96.9 . . . no H4 H1 O 64.8(16) . . . no H4 H1 C6 161.5(24) . . . no H4 H1 C5 20.8(14) . . . no H4 H1 H11 89.1(23) . . . no H4 H1 H8 120.0(21) . . . no H4 H1 N1 70.2(18) . . . no H4 H1 N2 114.2(22) . . . no H4 H1 H3 25.8(16) . . . no H4 H1 C12 99.1(20) . . . no H4 H1 H5 158.9 . . . no H4 H1 H6 153.9 . . . no H4 H1 H2 121.2(27) . . . no H4 H1 H2 25.8(19) . . . no H4 H1 C2 87.3(18) . . . no H4 H1 C1 73.0(15) . . . no H4 H1 H3 102.1(22) . . . no H4 H1 C1 92.7(19) . . . no H4 H1 C5 108.0(20) . . . no H4 H1 C8 116.4(18) . . . no H4 H1 C3 69.7(17) . . . no H4 H1 N1 86.4(17) . . . no O H1 C6 133.6(22) 1_556 1_556 1_556 no O H1 C5 85.5(16) 1_556 1_556 1_556 no O H1 H11 58.4(17) 1_556 1_556 1_556 no O H1 H8 62.5(16) 1_556 1_556 1_556 no O H1 N1 134.3(20) 1_556 1_556 1_556 no O H1 N2 174.0(21) 1_556 1_556 1_556 no O H1 H3 89.8(19) 1_556 1_556 1_556 no O H1 C12 71.7(15) 1_556 1_556 1_556 no O H1 H5 131.0 1_556 1_556 1_556 no O H1 H6 135.4 1_556 1_556 1_556 no O H1 H2 99.1(21) 1_556 1_556 1_556 no O H1 H2 85.7(18) 1_556 1_556 1_556 no O H1 C2 79.2(16) 1_556 1_556 1_556 no O H1 C1 9.0(5) 1_556 1_556 1_556 no O H1 H3 123.6(23) 1_556 1_556 1_556 no O H1 C1 156.1(21) 1_556 1_556 1_556 no O H1 C5 97.3(17) 1_556 1_556 1_556 no O H1 C8 62.2(12) 1_556 1_556 1_556 no O H1 C3 81.9(17) 1_556 1_556 1_556 no O H1 N1 60.0(13) 1_556 1_556 1_556 no C6 H1 C5 140.9(21) . . . no C6 H1 H11 100.2(22) . . . no C6 H1 H8 76.8(17) . . . no C6 H1 N1 91.7(14) . . . no C6 H1 N2 47.6(8) . . . no C6 H1 H3 135.9(22) . . . no C6 H1 C12 87.9(16) . . . no C6 H1 H5 13.9 . . . no C6 H1 H6 13.4 . . . no C6 H1 H2 63.2(18) . . . no C6 H1 H2 138.8(22) . . . no C6 H1 C2 97.3(16) . . . no C6 H1 C1 125.3(18) . . . no C6 H1 H3 67.7(17) . . . no C6 H1 C1 69.3(11) . . . no C6 H1 C5 74.4(13) . . . no C6 H1 C8 79.6(13) . . . no C6 H1 C3 110.4(17) . . . no C6 H1 N1 104.2(15) . . . no C5 H1 H11 102.8(21) . . . no C5 H1 H8 135.3(22) . . . no C5 H1 N1 49.4(9) . . . no C5 H1 N2 93.4(15) . . . no C5 H1 H3 10.1(13) . . . no C5 H1 C12 109.6(16) . . . no C5 H1 H5 139.7 . . . no C5 H1 H6 136.2 . . . no C5 H1 H2 118.2(24) . . . no C5 H1 H2 13.2(13) . . . no C5 H1 C2 88.8(14) . . . no C5 H1 C1 93.7(14) . . . no C5 H1 H3 92.9(18) . . . no C5 H1 C1 71.9(12) . . . no C5 H1 C5 104.4(16) . . . no C5 H1 C8 130.4(17) . . . no C5 H1 C3 68.5(11) . . . no C5 H1 N1 95.0(14) . . . no H11 H1 H8 86.8(22) 2_436 2_436 2_436 no H11 H1 N1 129.7(21) 2_436 2_436 2_436 no H11 H1 N2 127.6(21) 2_436 2_436 2_436 no H11 H1 H3 97.4(23) 2_436 2_436 2_436 no H11 H1 C12 13.9(12) 2_436 2_436 2_436 no H11 H1 H5 110.9 2_436 2_436 2_436 no H11 H1 H6 91.2 2_436 2_436 2_436 no H11 H1 H2 131.9(26) 2_436 2_436 2_436 no H11 H1 H2 113.7(24) 2_436 2_436 2_436 no H11 H1 C2 134.3(21) 2_436 2_436 2_436 no H11 H1 C1 52.7(15) 2_436 2_436 2_436 no H11 H1 H3 67.3(19) 2_436 2_436 2_436 no H11 H1 C1 133.4(20) 2_436 2_436 2_436 no H11 H1 C5 141.5(21) 2_436 2_436 2_436 no H11 H1 C8 91.4(18) 2_436 2_436 2_436 no H11 H1 C3 140.2(21) 2_436 2_436 2_436 no H11 H1 N1 113.5(19) 2_436 2_436 2_436 no H8 H1 N1 143.4(20) 2_336 2_336 2_336 no H8 H1 N2 115.1(18) 2_336 2_336 2_336 no H8 H1 H3 144.5(23) 2_336 2_336 2_336 no H8 H1 C12 90.0(18) 2_336 2_336 2_336 no H8 H1 H5 69.6 2_336 2_336 2_336 no H8 H1 H6 86.1 2_336 2_336 2_336 no H8 H1 H2 46.6(18) 2_336 2_336 2_336 no H8 H1 H2 125.8(23) 2_336 2_336 2_336 no H8 H1 C2 56.8(14) 2_336 2_336 2_336 no H8 H1 C1 57.7(14) 2_336 2_336 2_336 no H8 H1 H3 130.2(25) 2_336 2_336 2_336 no H8 H1 C1 130.4(18) 2_336 2_336 2_336 no H8 H1 C5 54.7(13) 2_336 2_336 2_336 no H8 H1 C8 5.9(12) 2_336 2_336 2_336 no H8 H1 C3 76.4(15) 2_336 2_336 2_336 no H8 H1 N1 42.9(13) 2_336 2_336 2_336 no N1 H1 N2 44.1(7) . . . no N1 H1 H3 47.2(15) . . . no N1 H1 C12 124.7(16) . . . no N1 H1 H5 91.2 . . . no N1 H1 H6 89.9 . . . no N1 H1 H2 97.1(21) . . . no N1 H1 H2 48.7(14) . . . no N1 H1 C2 91.3(15) . . . no N1 H1 C1 142.9(17) . . . no N1 H1 H3 73.0(17) . . . no N1 H1 C1 22.5(4) . . . no N1 H1 C5 88.7(14) . . . no N1 H1 C8 138.9(16) . . . no N1 H1 C3 75.4(13) . . . no N1 H1 N1 110.4(16) . . . no N2 H1 H3 90.1(18) . . . no N2 H1 C12 114.2(17) . . . no N2 H1 H5 48.3 . . . no N2 H1 H6 47.6 . . . no N2 H1 H2 76.2(18) . . . no N2 H1 H2 91.9(18) . . . no N2 H1 C2 95.0(17) . . . no N2 H1 C1 172.5(17) . . . no N2 H1 H3 62.3(17) . . . no N2 H1 C1 21.6(4) . . . no N2 H1 C5 77.2(14) . . . no N2 H1 C8 114.8(15) . . . no N2 H1 C3 92.2(16) . . . no N2 H1 N1 114.3(17) . . . no H3 H1 C12 102.4(19) . . . no H3 H1 H5 138.3 . . . no H3 H1 H6 128.8 . . . no H3 H1 H2 126.6(27) . . . no H3 H1 H2 22.7(16) . . . no H3 H1 C2 98.6(19) . . . no H3 H1 C1 97.3(18) . . . no H3 H1 H3 82.9(23) . . . no H3 H1 C1 69.2(16) . . . no H3 H1 C5 113.0(21) . . . no H3 H1 C8 140.0(20) . . . no H3 H1 C3 78.1(18) . . . no H3 H1 N1 105.1(19) . . . no C12 H1 H5 99.6 2_436 2_436 2_436 no C12 H1 H6 78.0 2_436 2_436 2_436 no C12 H1 H2 130.5(24) 2_436 2_436 2_436 no C12 H1 H2 121.8(20) 2_436 2_436 2_436 no C12 H1 C2 143.6(16) 2_436 2_436 2_436 no C12 H1 C1 65.4(12) 2_436 2_436 2_436 no C12 H1 H3 55.9(14) 2_436 2_436 2_436 no C12 H1 C1 122.8(16) 2_436 2_436 2_436 no C12 H1 C5 143.0(17) 2_436 2_436 2_436 no C12 H1 C8 95.3(13) 2_436 2_436 2_436 no C12 H1 C3 153.5(16) 2_436 2_436 2_436 no C12 H1 N1 123.3(15) 2_436 2_436 2_436 no H5 H1 H6 27.3 . . . no H5 H1 H2 49.5 . . . no H5 H1 H2 133.2 . . . no H5 H1 C2 83.4 . . . no H5 H1 C1 124.1 . . . no H5 H1 H3 80.7 . . . no H5 H1 C1 69.0 . . . no H5 H1 C5 60.4 . . . no H5 H1 C8 71.2 . . . no H5 H1 C3 96.8 . . . no H5 H1 N1 91.4 . . . no H6 H1 H2 76.7 . . . no H6 H1 H2 138.6 . . . no H6 H1 C2 110.6 . . . no H6 H1 C1 126.5 . . . no H6 H1 H3 54.5 . . . no H6 H1 C1 68.5 . . . no H6 H1 C5 87.7 . . . no H6 H1 C8 89.7 . . . no H6 H1 C3 122.7 . . . no H6 H1 N1 117.2 . . . no H2 H1 H2 105.1(22) 2_336 2_336 2_336 no H2 H1 C2 34.5(15) 2_336 2_336 2_336 no H2 H1 C1 98.3(19) 2_336 2_336 2_336 no H2 H1 H3 129.5(22) 2_336 2_336 2_336 no H2 H1 C1 85.3(19) 2_336 2_336 2_336 no H2 H1 C5 13.9(16) 2_336 2_336 2_336 no H2 H1 C8 43.3(14) 2_336 2_336 2_336 no H2 H1 C3 51.8(17) 2_336 2_336 2_336 no H2 H1 N1 43.3(14) 2_336 2_336 2_336 no H2 H1 C2 75.9(17) . . . no H2 H1 C1 94.6(16) . . . no H2 H1 H3 103.8(22) . . . no H2 H1 C1 70.4(15) . . . no H2 H1 C5 91.3(18) . . . no H2 H1 C8 120.4(18) . . . no H2 H1 C3 55.4(15) . . . no H2 H1 N1 83.8(16) . . . no C2 H1 C1 82.9(15) 2_336 2_336 2_336 no C2 H1 H3 157.3(19) 2_336 2_336 2_336 no C2 H1 C1 92.4(16) 2_336 2_336 2_336 no C2 H1 C5 23.1(4) 2_336 2_336 2_336 no C2 H1 C8 51.0(7) 2_336 2_336 2_336 no C2 H1 C3 20.7(3) 2_336 2_336 2_336 no C2 H1 N1 20.8(3) 2_336 2_336 2_336 no C1 H1 H3 119.6(20) 1_556 1_556 1_556 no C1 H1 C1 165.0(17) 1_556 1_556 1_556 no C1 H1 C5 98.7(15) 1_556 1_556 1_556 no C1 H1 C8 58.3(9) 1_556 1_556 1_556 no C1 H1 C3 88.2(15) 1_556 1_556 1_556 no C1 H1 N1 62.7(12) 1_556 1_556 1_556 no H3 H1 C1 66.8(17) 2_436 2_436 2_436 no H3 H1 C5 136.9(18) 2_436 2_436 2_436 no H3 H1 C8 135.8(20) 2_436 2_436 2_436 no H3 H1 C3 148.2(20) 2_436 2_436 2_436 no H3 H1 N1 171.6(20) 2_436 2_436 2_436 no C1 H1 C5 81.3(14) . . . no C1 H1 C8 128.2(15) . . . no C1 H1 C3 82.6(15) . . . no C1 H1 N1 113.2(16) . . . no C5 H1 C8 50.2(7) 2_336 2_336 2_336 no C5 H1 C3 38.3(5) 2_336 2_336 2_336 no C5 H1 N1 37.7(5) 2_336 2_336 2_336 no C8 H1 C3 70.5(9) 2_336 2_336 2_336 no C8 H1 N1 37.1(5) 2_336 2_336 2_336 no C3 H1 N1 35.3(5) 2_336 2_336 2_336 no C5 H2 H3 34.1(45) . . . no C5 H2 H4 33.5(32) . . . no C5 H2 C2 43.3(33) . . . no C5 H2 H8 127.3(52) . . . no C5 H2 C8 116.5(48) . . . no C5 H2 N1 66.4(38) . . . no C5 H2 C7 87.2(42) . . . no C5 H2 H5 142.6 . . . no C5 H2 H7 152.7 . . . no C5 H2 C3 41.4(36) . . . no C5 H2 C6 142.9(53) . . . no C5 H2 C4 117.2(51) . . . no C5 H2 H1 112.6(53) . . . no C5 H2 H1 38.0(37) . . . no C5 H2 C3 106.9(51) . . . no C5 H2 C9 125.3(46) . . . no C5 H2 C12 80.7(39) . . . no H3 H2 H4 59.8(54) . . . no H3 H2 C2 62.2(49) . . . no H3 H2 H8 119.0(54) . . . no H3 H2 C8 99.5(50) . . . no H3 H2 N1 69.1(46) . . . no H3 H2 C7 73.1(45) . . . no H3 H2 H5 150.4 . . . no H3 H2 H7 172.9 . . . no H3 H2 C3 69.6(52) . . . no H3 H2 C6 166.0(54) . . . no H3 H2 C4 149.9(63) . . . no H3 H2 H1 141.6(61) . . . no H3 H2 H1 71.0(54) . . . no H3 H2 C3 140.2(63) . . . no H3 H2 C9 99.2(51) . . . no H3 H2 C12 59.3(43) . . . no H4 H2 C2 66.0(38) . . . no H4 H2 H8 149.9(50) . . . no H4 H2 C8 148.6(48) . . . no H4 H2 N1 94.8(42) . . . no H4 H2 C7 120.0(46) . . . no H4 H2 H5 109.1 . . . no H4 H2 H7 127.0 . . . no H4 H2 C3 54.0(31) . . . no H4 H2 C6 112.0(37) . . . no H4 H2 C4 90.3(34) . . . no H4 H2 H1 102.9(39) . . . no H4 H2 H1 40.4(29) . . . no H4 H2 C3 90.5(35) . . . no H4 H2 C9 158.2(43) . . . no H4 H2 C12 114.0(41) . . . no C2 H2 H8 86.5(27) . . . no C2 H2 C8 83.8(22) . . . no C2 H2 N1 29.9(10) . . . no C2 H2 C7 59.9(17) . . . no C2 H2 H5 142.2 . . . no C2 H2 H7 121.1 . . . no C2 H2 C3 17.7(10) . . . no C2 H2 C6 127.0(31) . . . no C2 H2 C4 104.3(28) . . . no C2 H2 H1 79.5(24) . . . no C2 H2 H1 32.4(16) . . . no C2 H2 C3 82.5(23) . . . no C2 H2 C9 100.5(23) . . . no C2 H2 C12 65.3(18) . . . no H8 H2 C8 21.4(14) . . . no H8 H2 N1 60.9(19) . . . no H8 H2 C7 46.0(17) . . . no H8 H2 H5 84.7 . . . no H8 H2 H7 56.8 . . . no H8 H2 C3 96.4(26) . . . no H8 H2 C6 74.1(25) . . . no H8 H2 C4 84.6(26) . . . no H8 H2 H1 57.9(23) . . . no H8 H2 H1 109.5(28) . . . no H8 H2 C3 73.1(23) . . . no H8 H2 C9 33.6(17) . . . no H8 H2 C12 60.2(18) . . . no C8 H2 N1 54.2(13) . . . no C8 H2 C7 29.5(7) . . . no C8 H2 H5 99.9 . . . no C8 H2 H7 75.3 . . . no C8 H2 C3 98.3(21) . . . no C8 H2 C6 92.5(26) . . . no C8 H2 C4 105.9(27) . . . no C8 H2 H1 78.4(22) . . . no C8 H2 H1 113.6(25) . . . no C8 H2 C3 93.9(23) . . . no C8 H2 C9 19.2(7) . . . no C8 H2 C12 40.2(10) . . . no N1 H2 C7 30.9(8) . . . no N1 H2 H5 140.3 . . . no N1 H2 H7 110.4 . . . no N1 H2 C3 46.3(13) . . . no N1 H2 C6 124.4(27) . . . no N1 H2 C4 113.7(25) . . . no N1 H2 H1 79.5(21) . . . no N1 H2 H1 61.7(19) . . . no N1 H2 C3 89.7(21) . . . no N1 H2 C9 70.7(15) . . . no N1 H2 C12 40.9(10) . . . no C7 H2 H5 129.3 . . . no C7 H2 H7 102.8 . . . no C7 H2 C3 77.0(19) . . . no C7 H2 C6 120.1(29) . . . no C7 H2 C4 125.7(27) . . . no C7 H2 H1 91.3(23) . . . no C7 H2 H1 92.2(23) . . . no C7 H2 C3 105.8(23) . . . no C7 H2 C9 41.5(11) . . . no C7 H2 C12 17.6(6) . . . no H5 H2 H7 30.1 2_336 2_336 2_336 no H5 H2 C3 128.8 2_336 2_336 2_336 no H5 H2 C6 16.7 2_336 2_336 2_336 no H5 H2 C4 38.3 2_336 2_336 2_336 no H5 H2 H1 64.8 2_336 2_336 2_336 no H5 H2 H1 120.1 2_336 2_336 2_336 no H5 H2 C3 59.8 2_336 2_336 2_336 no H5 H2 C9 92.0 2_336 2_336 2_336 no H5 H2 C12 136.6 2_336 2_336 2_336 no H7 H2 C3 115.6 2_336 2_336 2_336 no H7 H2 C6 17.3 2_336 2_336 2_336 no H7 H2 C4 37.1 2_336 2_336 2_336 no H7 H2 H1 42.9 2_336 2_336 2_336 no H7 H2 H1 115.3 2_336 2_336 2_336 no H7 H2 C3 46.0 2_336 2_336 2_336 no H7 H2 C9 74.3 2_336 2_336 2_336 no H7 H2 C12 115.5 2_336 2_336 2_336 no C3 H2 C6 116.1(23) . . . no C3 H2 C4 90.6(20) . . . no C3 H2 H1 72.8(19) . . . no C3 H2 H1 15.5(9) . . . no C3 H2 C3 71.5(16) . . . no C3 H2 C9 116.3(19) . . . no C3 H2 C12 83.0(17) . . . no C6 H2 C4 27.0(6) 2_336 2_336 2_336 no C6 H2 H1 48.2(14) 2_336 2_336 2_336 no C6 H2 H1 110.8(23) 2_336 2_336 2_336 no C6 H2 C3 44.9(10) 2_336 2_336 2_336 no C6 H2 C9 89.7(23) 2_336 2_336 2_336 no C6 H2 C12 132.4(26) 2_336 2_336 2_336 no C4 H2 H1 35.4(12) 2_336 2_336 2_336 no C4 H2 H1 84.0(19) 2_336 2_336 2_336 no C4 H2 C3 24.0(5) 2_336 2_336 2_336 no C4 H2 C9 110.1(25) 2_336 2_336 2_336 no C4 H2 C12 143.0(24) 2_336 2_336 2_336 no H1 H2 H1 74.9(22) 2_336 2_336 2_336 no H1 H2 C3 15.5(9) 2_336 2_336 2_336 no H1 H2 C9 90.6(22) 2_336 2_336 2_336 no H1 H2 C12 108.9(21) 2_336 2_336 2_336 no H1 H2 C3 69.3(17) . . . no H1 H2 C9 131.8(22) . . . no H1 H2 C12 96.8(21) . . . no C3 H2 C9 105.1(22) 2_336 2_336 2_336 no C3 H2 C12 123.3(20) 2_336 2_336 2_336 no C9 H2 C12 44.6(8) . . . no C5 H3 H2 48.5(57) . . . no C5 H3 H4 33.8(44) . . . no C5 H3 C2 50.8(47) . . . no C5 H3 N1 76.2(55) . . . no C5 H3 C7 97.6(62) . . . no C5 H3 C3 45.5(52) . . . no C5 H3 C8 89.0(62) . . . no C5 H3 H1 39.4(55) . . . no C5 H3 H6 158.6 . . . no C5 H3 C4 140.9(77) . . . no C5 H3 C12 121.3(64) . . . no C5 H3 H8 72.7(60) . . . no C5 H3 C3 131.0(75) . . . no C5 H3 N2 123.5(71) . . . no C5 H3 C6 162.5(74) . . . no C5 H3 H11 122.9(63) . . . no C5 H3 H1 135.9(72) . . . no C5 H3 C11 90.0(56) . . . no C5 H3 H7 172.1 . . . no C5 H3 C2 110.3(71) . . . no C5 H3 H10 105.2(60) . . . no H2 H3 H4 70.2(53) . . . no H2 H3 C2 79.1(50) . . . no H2 H3 N1 82.3(48) . . . no H2 H3 C7 78.9(48) . . . no H2 H3 C3 86.1(51) . . . no H2 H3 C8 56.4(45) . . . no H2 H3 H1 86.3(52) . . . no H2 H3 H6 128.9 . . . no H2 H3 C4 164.5(59) . . . no H2 H3 C12 100.6(52) . . . no H2 H3 H8 40.9(41) . . . no H2 H3 C3 169.6(54) . . . no H2 H3 N2 150.4(52) . . . no H2 H3 C6 142.4(60) . . . no H2 H3 H11 112.6(53) . . . no H2 H3 H1 156.4(55) . . . no H2 H3 C11 90.8(47) . . . no H2 H3 H7 139.3 . . . no H2 H3 C2 156.6(59) . . . no H2 H3 H10 103.5(49) . . . no H4 H3 C2 74.2(39) . . . no H4 H3 N1 105.0(43) . . . no H4 H3 C7 131.0(45) . . . no H4 H3 C3 59.9(33) . . . no H4 H3 C8 121.4(43) . . . no H4 H3 H1 44.8(31) . . . no H4 H3 H6 126.5 . . . no H4 H3 C4 112.4(44) . . . no H4 H3 C12 152.8(45) . . . no H4 H3 H8 104.5(40) . . . no H4 H3 C3 115.1(46) . . . no H4 H3 N2 91.8(39) . . . no H4 H3 C6 129.1(43) . . . no H4 H3 H11 147.6(46) . . . no H4 H3 H1 127.5(48) . . . no H4 H3 C11 61.0(30) . . . no H4 H3 H7 142.9 . . . no H4 H3 C2 96.9(42) . . . no H4 H3 H10 74.6(34) . . . no C2 H3 N1 31.7(12) . . . no C2 H3 C7 63.1(21) . . . no C2 H3 C3 18.8(12) . . . no C2 H3 C8 73.8(24) . . . no C2 H3 H1 34.5(18) . . . no C2 H3 H6 147.6 . . . no C2 H3 C4 116.4(33) . . . no C2 H3 C12 78.9(23) . . . no C2 H3 H8 67.6(25) . . . no C2 H3 C3 93.5(28) . . . no C2 H3 N2 119.5(34) . . . no C2 H3 C6 133.4(31) . . . no C2 H3 H11 74.8(23) . . . no C2 H3 H1 90.5(27) . . . no C2 H3 C11 134.8(32) . . . no C2 H3 H7 124.5 . . . no C2 H3 C2 78.6(26) . . . no C2 H3 H10 145.6(36) . . . no N1 H3 C7 32.1(9) . . . no N1 H3 C3 49.5(14) . . . no N1 H3 C8 49.4(14) . . . no N1 H3 H1 65.8(20) . . . no N1 H3 H6 125.2 . . . no N1 H3 C4 110.8(25) . . . no N1 H3 C12 47.8(12) . . . no N1 H3 H8 51.3(18) . . . no N1 H3 C3 87.6(21) . . . no N1 H3 N2 126.1(27) . . . no N1 H3 C6 115.1(23) . . . no N1 H3 H11 46.7(14) . . . no N1 H3 H1 78.0(20) . . . no N1 H3 C11 165.9(27) . . . no N1 H3 H7 101.9 . . . no N1 H3 C2 82.5(21) . . . no N1 H3 H10 173.5(31) . . . no C7 H3 C3 81.5(19) . . . no C7 H3 C8 25.6(8) . . . no C7 H3 H1 97.6(24) . . . no C7 H3 H6 102.5 . . . no C7 H3 C4 107.5(23) . . . no C7 H3 C12 24.7(7) . . . no C7 H3 H8 38.1(15) . . . no C7 H3 C3 91.3(21) . . . no C7 H3 N2 129.2(24) . . . no C7 H3 C6 98.4(22) . . . no C7 H3 H11 34.0(12) . . . no C7 H3 H1 77.6(20) . . . no C7 H3 C11 157.5(30) . . . no C7 H3 H7 84.0 . . . no C7 H3 C2 97.1(21) . . . no C7 H3 H10 151.3(29) . . . no C3 H3 C8 92.3(20) . . . no C3 H3 H1 16.4(10) . . . no C3 H3 H6 145.0 . . . no C3 H3 C4 108.6(24) . . . no C3 H3 C12 94.7(19) . . . no C3 H3 H8 84.3(21) . . . no C3 H3 C3 89.2(20) . . . no C3 H3 N2 105.5(24) . . . no C3 H3 C6 131.0(25) . . . no C3 H3 H11 87.8(19) . . . no C3 H3 H1 90.8(21) . . . no C3 H3 C11 118.0(23) . . . no C3 H3 H7 127.6 . . . no C3 H3 C2 70.5(17) . . . no C3 H3 H10 127.1(26) . . . no C8 H3 H1 105.8(23) . . . no C8 H3 H6 106.2 . . . no C8 H3 C4 125.6(23) . . . no C8 H3 C12 44.2(10) . . . no C8 H3 H8 17.0(11) . . . no C8 H3 C3 114.7(21) . . . no C8 H3 N2 146.8(24) . . . no C8 H3 C6 108.4(22) . . . no C8 H3 H11 57.0(15) . . . no C8 H3 H1 100.5(20) . . . no C8 H3 C11 134.7(25) . . . no C8 H3 H7 95.6 . . . no C8 H3 C2 122.7(20) . . . no C8 H3 H10 136.5(27) . . . no H1 H3 H6 142.0 . . . no H1 H3 C4 106.4(25) . . . no H1 H3 C12 110.8(23) . . . no H1 H3 H8 95.2(23) . . . no H1 H3 C3 91.7(22) . . . no H1 H3 N2 97.4(23) . . . no H1 H3 C6 130.8(27) . . . no H1 H3 H11 102.8(23) . . . no H1 H3 H1 97.1(23) . . . no H1 H3 C11 101.6(21) . . . no H1 H3 H7 132.7 . . . no H1 H3 C2 71.2(18) . . . no H1 H3 H10 111.1(25) . . . no H6 H3 C4 36.7 2_436 2_436 2_436 no H6 H3 C12 79.7 2_436 2_436 2_436 no H6 H3 H8 120.3 2_436 2_436 2_436 no H6 H3 C3 56.3 2_436 2_436 2_436 no H6 H3 N2 45.3 2_436 2_436 2_436 no H6 H3 C6 14.6 2_436 2_436 2_436 no H6 H3 H11 78.4 2_436 2_436 2_436 no H6 H3 H1 57.2 2_436 2_436 2_436 no H6 H3 C11 68.6 2_436 2_436 2_436 no H6 H3 H7 23.9 2_436 2_436 2_436 no H6 H3 C2 74.5 2_436 2_436 2_436 no H6 H3 H10 53.4 2_436 2_436 2_436 no C4 H3 C12 83.5(18) 2_436 2_436 2_436 no C4 H3 H8 142.6(25) 2_436 2_436 2_436 no C4 H3 C3 24.0(5) 2_436 2_436 2_436 no C4 H3 N2 21.9(6) 2_436 2_436 2_436 no C4 H3 C6 24.6(5) 2_436 2_436 2_436 no C4 H3 H11 73.8(18) 2_436 2_436 2_436 no C4 H3 H1 33.1(10) 2_436 2_436 2_436 no C4 H3 C11 78.1(18) 2_436 2_436 2_436 no C4 H3 H7 32.4 2_436 2_436 2_436 no C4 H3 C2 38.4(9) 2_436 2_436 2_436 no C4 H3 H10 64.1(18) 2_436 2_436 2_436 no C12 H3 H8 60.1(17) . . . no C12 H3 C3 70.6(16) . . . no C12 H3 N2 105.4(20) . . . no C12 H3 C6 74.0(16) . . . no C12 H3 H11 14.3(10) . . . no C12 H3 H1 56.4(16) . . . no C12 H3 C11 146.1(24) . . . no C12 H3 H7 59.5 . . . no C12 H3 C2 82.0(17) . . . no C12 H3 H10 132.5(23) . . . no H8 H3 C3 129.4(22) . . . no H8 H3 N2 163.7(25) . . . no H8 H3 C6 124.6(25) . . . no H8 H3 H11 71.8(20) . . . no H8 H3 H1 115.6(22) . . . no H8 H3 C11 127.5(23) . . . no H8 H3 H7 112.3 . . . no H8 H3 C2 132.5(22) . . . no H8 H3 H10 135.1(26) . . . no C3 H3 N2 40.0(9) 2_436 2_436 2_436 no C3 H3 C6 41.9(8) 2_436 2_436 2_436 no C3 H3 H11 57.9(17) 2_436 2_436 2_436 no C3 H3 H1 14.2(9) 2_436 2_436 2_436 no C3 H3 C11 99.6(21) 2_436 2_436 2_436 no C3 H3 H7 41.1 2_436 2_436 2_436 no C3 H3 C2 20.8(5) 2_436 2_436 2_436 no C3 H3 H10 86.8(20) 2_436 2_436 2_436 no N2 H3 C6 39.3(8) 2_436 2_436 2_436 no N2 H3 H11 95.3(20) 2_436 2_436 2_436 no N2 H3 H1 52.5(13) 2_436 2_436 2_436 no N2 H3 C11 59.6(14) 2_436 2_436 2_436 no N2 H3 H7 51.4 2_436 2_436 2_436 no N2 H3 C2 44.3(9) 2_436 2_436 2_436 no N2 H3 H10 47.8(15) 2_436 2_436 2_436 no C6 H3 H11 69.5(16) 2_436 2_436 2_436 no C6 H3 H1 42.9(11) 2_436 2_436 2_436 no C6 H3 C11 77.6(17) 2_436 2_436 2_436 no C6 H3 H7 14.5 2_436 2_436 2_436 no C6 H3 C2 60.8(11) 2_436 2_436 2_436 no C6 H3 H10 62.0(16) 2_436 2_436 2_436 no H11 H3 H1 43.8(16) . . . no H11 H3 C11 146.9(23) . . . no H11 H3 H7 55.6 . . . no H11 H3 C2 67.8(17) . . . no H11 H3 H10 131.4(22) . . . no H1 H3 C11 111.1(22) 2_436 2_436 2_436 no H1 H3 H7 36.8 2_436 2_436 2_436 no H1 H3 C2 30.7(11) 2_436 2_436 2_436 no H1 H3 H10 97.1(21) 2_436 2_436 2_436 no C11 H3 H7 91.4 1_556 1_556 1_556 no C11 H3 C2 99.9(20) 1_556 1_556 1_556 no C11 H3 H10 15.6(10) 1_556 1_556 1_556 no H7 H3 C2 61.8 2_436 2_436 2_436 no H7 H3 H10 75.8 2_436 2_436 2_436 no C2 H3 H10 91.1(20) 2_436 2_436 2_436 no C5 H4 H3 25.6(31) . . . no C5 H4 H2 34.9(32) . . . no C5 H4 C2 43.9(23) . . . no C5 H4 H1 96.2(34) . . . no C5 H4 C3 75.6(30) . . . no C5 H4 O 153.8(41) . . . no C5 H4 C12 140.2(38) . . . no C5 H4 H11 139.2(37) . . . no C5 H4 N1 30.1(24) . . . no C5 H4 C11 116.7(36) . . . no C5 H4 C7 155.0(40) . . . no C5 H4 H11 124.9(37) . . . no C5 H4 H5 81.0 . . . no C5 H4 C4 93.0(33) . . . no C5 H4 C1 164.6(39) . . . no C5 H4 C3 84.7(31) . . . no C5 H4 H10 106.3(35) . . . no C5 H4 C7 8.2(23) . . . no C5 H4 C10 110.7(36) . . . no C5 H4 N2 90.4(30) . . . no H3 H4 H2 50.1(40) . . . no H3 H4 C2 61.4(33) . . . no H3 H4 H1 109.4(38) . . . no H3 H4 C3 90.3(36) . . . no H3 H4 O 161.4(44) . . . no H3 H4 C12 116.7(37) . . . no H3 H4 H11 113.6(39) . . . no H3 H4 N1 49.1(32) . . . no H3 H4 C11 96.0(36) . . . no H3 H4 C7 137.6(38) . . . no H3 H4 H11 116.9(41) . . . no H3 H4 H5 91.9 . . . no H3 H4 C4 113.5(41) . . . no H3 H4 C1 161.4(42) . . . no H3 H4 C3 109.3(39) . . . no H3 H4 H10 83.3(36) . . . no H3 H4 C7 32.0(32) . . . no H3 H4 C10 96.8(37) . . . no H3 H4 N2 66.0(35) . . . no H2 H4 C2 67.7(34) . . . no H2 H4 H1 113.9(39) . . . no H2 H4 C3 95.7(36) . . . no H2 H4 O 145.4(38) . . . no H2 H4 C12 126.9(38) . . . no H2 H4 H11 139.3(39) . . . no H2 H4 N1 55.8(32) . . . no H2 H4 C11 103.5(35) . . . no H2 H4 C7 125.7(37) . . . no H2 H4 H11 157.9(40) . . . no H2 H4 H5 46.1 . . . no H2 H4 C4 63.5(31) . . . no H2 H4 C1 148.4(36) . . . no H2 H4 C3 64.2(31) . . . no H2 H4 H10 101.3(36) . . . no H2 H4 C7 38.5(30) . . . no H2 H4 C10 88.1(34) . . . no H2 H4 N2 112.2(35) . . . no C2 H4 H1 52.3(16) . . . no C2 H4 C3 31.7(8) . . . no C2 H4 O 110.3(22) . . . no C2 H4 C12 161.4(24) . . . no C2 H4 H11 144.4(25) . . . no C2 H4 N1 13.9(7) . . . no C2 H4 C11 156.6(22) . . . no C2 H4 C7 160.4(24) . . . no C2 H4 H11 90.6(20) . . . no C2 H4 H5 104.2 . . . no C2 H4 C4 93.0(20) . . . no C2 H4 C1 120.8(21) . . . no C2 H4 C3 73.3(17) . . . no C2 H4 H10 142.0(22) . . . no C2 H4 C7 35.9(10) . . . no C2 H4 C10 154.3(24) . . . no C2 H4 N2 102.1(19) . . . no H1 H4 C3 20.7(12) . . . no H1 H4 O 58.4(17) . . . no H1 H4 C12 118.2(23) . . . no H1 H4 H11 106.7(25) . . . no H1 H4 N1 66.2(15) . . . no H1 H4 C11 142.6(25) . . . no H1 H4 C7 108.6(21) . . . no H1 H4 H11 49.1(19) . . . no H1 H4 H5 123.5 . . . no H1 H4 C4 92.4(18) . . . no H1 H4 C1 68.6(17) . . . no H1 H4 C3 73.6(17) . . . no H1 H4 H10 142.6(26) . . . no H1 H4 C7 88.2(17) . . . no H1 H4 C10 152.8(22) . . . no H1 H4 N2 105.4(19) . . . no C3 H4 O 78.9(15) . . . no C3 H4 C12 137.4(22) . . . no C3 H4 H11 123.6(23) . . . no C3 H4 N1 45.5(8) . . . no C3 H4 C11 159.4(21) . . . no C3 H4 C7 129.2(20) . . . no C3 H4 H11 64.5(15) . . . no C3 H4 H5 118.4 . . . no C3 H4 C4 93.0(16) . . . no C3 H4 C1 89.2(15) . . . no C3 H4 C3 71.7(13) . . . no C3 H4 H10 151.4(21) . . . no C3 H4 C7 67.5(11) . . . no C3 H4 C10 172.7(19) . . . no C3 H4 N2 105.6(16) . . . no O H4 C12 65.3(12) 1_556 1_556 1_556 no O H4 H11 62.4(16) 1_556 1_556 1_556 no O H4 N1 124.0(18) 1_556 1_556 1_556 no O H4 C11 89.4(15) 1_556 1_556 1_556 no O H4 C7 50.3(9) 1_556 1_556 1_556 no O H4 H11 44.6(13) 1_556 1_556 1_556 no O H4 H5 106.6 1_556 1_556 1_556 no O H4 C4 82.6(13) 1_556 1_556 1_556 no O H4 C1 10.8(4) 1_556 1_556 1_556 no O H4 C3 81.9(13) 1_556 1_556 1_556 no O H4 H10 98.8(19) 1_556 1_556 1_556 no O H4 C7 145.6(18) 1_556 1_556 1_556 no O H4 C10 94.5(14) 1_556 1_556 1_556 no O H4 N2 102.0(17) 1_556 1_556 1_556 no C12 H4 H11 17.0(11) 1_556 1_556 1_556 no C12 H4 N1 162.2(17) 1_556 1_556 1_556 no C12 H4 C11 24.9(4) 1_556 1_556 1_556 no C12 H4 C7 23.9(4) 1_556 1_556 1_556 no C12 H4 H11 73.7(16) 1_556 1_556 1_556 no C12 H4 H5 94.3 1_556 1_556 1_556 no C12 H4 C4 103.9(17) 1_556 1_556 1_556 no C12 H4 C1 54.6(9) 1_556 1_556 1_556 no C12 H4 C3 122.0(17) 1_556 1_556 1_556 no C12 H4 H10 33.9(11) 1_556 1_556 1_556 no C12 H4 C7 148.1(16) 1_556 1_556 1_556 no C12 H4 C10 39.0(6) 1_556 1_556 1_556 no C12 H4 N2 63.0(13) 1_556 1_556 1_556 no H11 H4 N1 148.5(19) 1_556 1_556 1_556 no H11 H4 C11 36.3(12) 1_556 1_556 1_556 no H11 H4 C7 35.7(11) 1_556 1_556 1_556 no H11 H4 H11 59.1(20) 1_556 1_556 1_556 no H11 H4 H5 111.3 1_556 1_556 1_556 no H11 H4 C4 118.6(19) 1_556 1_556 1_556 no H11 H4 C1 52.6(13) 1_556 1_556 1_556 no H11 H4 C3 133.7(19) 1_556 1_556 1_556 no H11 H4 H10 38.7(16) 1_556 1_556 1_556 no H11 H4 C7 144.8(18) 1_556 1_556 1_556 no H11 H4 C10 54.2(13) 1_556 1_556 1_556 no H11 H4 N2 51.5(14) 1_556 1_556 1_556 no N1 H4 C11 145.1(17) . . . no N1 H4 C7 173.1(17) . . . no N1 H4 H11 102.1(17) . . . no N1 H4 H5 96.6 . . . no N1 H4 C4 92.7(17) . . . no N1 H4 C1 134.6(16) . . . no N1 H4 C3 75.6(14) . . . no N1 H4 H10 132.1(18) . . . no N1 H4 C7 22.0(4) . . . no N1 H4 C10 140.5(17) . . . no N1 H4 N2 99.3(15) . . . no C11 H4 C7 41.6(6) 1_556 1_556 1_556 no C11 H4 H11 95.2(18) 1_556 1_556 1_556 no C11 H4 H5 81.1 1_556 1_556 1_556 no C11 H4 C4 102.3(16) 1_556 1_556 1_556 no C11 H4 C1 78.6(11) 1_556 1_556 1_556 no C11 H4 C3 123.8(16) 1_556 1_556 1_556 no C11 H4 H10 15.2(10) 1_556 1_556 1_556 no C11 H4 C7 124.9(15) 1_556 1_556 1_556 no C11 H4 C10 20.6(4) 1_556 1_556 1_556 no C11 H4 N2 60.1(11) 1_556 1_556 1_556 no C7 H4 H11 76.3(16) 1_556 1_556 1_556 no C7 H4 H5 82.5 1_556 1_556 1_556 no C7 H4 C4 82.9(15) 1_556 1_556 1_556 no C7 H4 C1 40.0(6) 1_556 1_556 1_556 no C7 H4 C3 98.8(15) 1_556 1_556 1_556 no C7 H4 H10 54.8(12) 1_556 1_556 1_556 no C7 H4 C7 162.5(17) 1_556 1_556 1_556 no C7 H4 C10 44.4(6) 1_556 1_556 1_556 no C7 H4 N2 86.3(15) 1_556 1_556 1_556 no H11 H4 H5 151.2 2_436 2_436 2_436 no H11 H4 C4 124.1(17) 2_436 2_436 2_436 no H11 H4 C1 47.0(12) 2_436 2_436 2_436 no H11 H4 C3 114.4(17) 2_436 2_436 2_436 no H11 H4 H10 93.6(20) 2_436 2_436 2_436 no H11 H4 C7 120.0(17) 2_436 2_436 2_436 no H11 H4 C10 112.7(18) 2_436 2_436 2_436 no H11 H4 N2 67.3(13) 2_436 2_436 2_436 no H5 H4 C4 32.4 2_336 2_336 2_336 no H5 H4 C1 104.7 2_336 2_336 2_336 no H5 H4 C3 49.9 2_336 2_336 2_336 no H5 H4 H10 89.7 2_336 2_336 2_336 no H5 H4 C7 84.0 2_336 2_336 2_336 no H5 H4 C10 60.4 2_336 2_336 2_336 no H5 H4 N2 130.9 2_336 2_336 2_336 no C4 H4 C1 85.1(13) 2_336 2_336 2_336 no C4 H4 C3 21.6(3) 2_336 2_336 2_336 no C4 H4 H10 115.1(18) 2_336 2_336 2_336 no C4 H4 C7 91.6(16) 2_336 2_336 2_336 no C4 H4 C10 83.1(13) 2_336 2_336 2_336 no C4 H4 N2 161.4(15) 2_336 2_336 2_336 no C1 H4 C3 88.1(13) 1_556 1_556 1_556 no C1 H4 H10 88.2(16) 1_556 1_556 1_556 no C1 H4 C7 156.3(15) 1_556 1_556 1_556 no C1 H4 C10 84.4(11) 1_556 1_556 1_556 no C1 H4 N2 96.3(14) 1_556 1_556 1_556 no C3 H4 H10 136.7(18) 2_336 2_336 2_336 no C3 H4 C7 80.7(14) 2_336 2_336 2_336 no C3 H4 C10 104.7(14) 2_336 2_336 2_336 no C3 H4 N2 174.8(16) 2_336 2_336 2_336 no H10 H4 C7 114.2(17) 1_556 1_556 1_556 no H10 H4 C10 32.0(11) 1_556 1_556 1_556 no H10 H4 N2 46.5(13) 1_556 1_556 1_556 no C7 H4 C10 118.6(14) . . . no C7 H4 N2 94.2(14) . . . no C10 H4 N2 78.5(12) 1_556 1_556 1_556 no C6 H5 H6 35.3 . . . no C6 H5 H7 35.1 . . . no C6 H5 C4 44.4 . . . no C6 H5 H9 136.1 . . . no C6 H5 N2 65.0 . . . no C6 H5 H2 107.0 . . . no C6 H5 C3 43.9 . . . no C6 H5 H1 41.9 . . . no C6 H5 C9 136.2 . . . no C6 H5 C10 128.1 . . . no C6 H5 H8 76.9 . . . no C6 H5 I 120.5 . . . no C6 H5 C5 108.8 . . . no C6 H5 H4 110.9 . . . no C6 H5 C10 156.4 . . . no C6 H5 H9 168.7 . . . no H6 H5 H7 60.0 . . . no H6 H5 C4 67.5 . . . no H6 H5 H9 109.2 . . . no H6 H5 N2 71.9 . . . no H6 H5 H2 142.3 . . . no H6 H5 C3 75.7 . . . no H6 H5 H1 77.0 . . . no H6 H5 C9 117.4 . . . no H6 H5 C10 104.3 . . . no H6 H5 H8 106.1 . . . no H6 H5 I 89.2 . . . no H6 H5 C5 143.6 . . . no H6 H5 H4 141.7 . . . no H6 H5 C10 137.4 . . . no H6 H5 H9 136.8 . . . no H7 H5 C4 67.4 . . . no H7 H5 H9 117.2 . . . no H7 H5 N2 95.0 . . . no H7 H5 H2 86.9 . . . no H7 H5 C3 54.5 . . . no H7 H5 H1 41.1 . . . no H7 H5 C9 168.5 . . . no H7 H5 C10 108.1 . . . no H7 H5 H8 46.1 . . . no H7 H5 I 148.2 . . . no H7 H5 C5 93.3 . . . no H7 H5 H4 103.4 . . . no H7 H5 C10 162.6 . . . no H7 H5 H9 156.1 . . . no C4 H5 H9 172.6 . . . no C4 H5 N2 29.4 . . . no C4 H5 H2 84.1 . . . no C4 H5 C3 19.9 . . . no C4 H5 H1 35.0 . . . no C4 H5 C9 101.1 . . . no C4 H5 C10 171.8 . . . no C4 H5 H8 84.3 . . . no C4 H5 I 110.4 . . . no C4 H5 C5 80.0 . . . no C4 H5 H4 74.2 . . . no C4 H5 C10 114.8 . . . no C4 H5 H9 130.6 . . . no H9 H5 N2 143.9 1_545 1_545 1_545 no H9 H5 H2 101.6 1_545 1_545 1_545 no H9 H5 C3 167.5 1_545 1_545 1_545 no H9 H5 H1 152.1 1_545 1_545 1_545 no H9 H5 C9 74.3 1_545 1_545 1_545 no H9 H5 C10 9.2 1_545 1_545 1_545 no H9 H5 H8 103.0 1_545 1_545 1_545 no H9 H5 I 62.5 1_545 1_545 1_545 no H9 H5 C5 105.0 1_545 1_545 1_545 no H9 H5 H4 109.1 1_545 1_545 1_545 no H9 H5 C10 62.8 1_545 1_545 1_545 no H9 H5 H9 47.1 1_545 1_545 1_545 no N2 H5 H2 95.6 . . . no N2 H5 C3 48.1 . . . no N2 H5 H1 64.0 . . . no N2 H5 C9 73.9 . . . no N2 H5 C10 151.0 . . . no N2 H5 H8 111.3 . . . no N2 H5 I 81.7 . . . no N2 H5 C5 87.9 . . . no N2 H5 H4 76.0 . . . no N2 H5 C10 91.5 . . . no N2 H5 H9 106.4 . . . no H2 H5 C3 70.0 2_336 2_336 2_336 no H2 H5 H1 65.7 2_336 2_336 2_336 no H2 H5 C9 91.2 2_336 2_336 2_336 no H2 H5 C10 102.8 2_336 2_336 2_336 no H2 H5 H8 44.4 2_336 2_336 2_336 no H2 H5 I 124.9 2_336 2_336 2_336 no H2 H5 C5 9.6 2_336 2_336 2_336 no H2 H5 H4 24.8 2_336 2_336 2_336 no H2 H5 C10 76.4 2_336 2_336 2_336 no H2 H5 H9 80.5 2_336 2_336 2_336 no C3 H5 H1 16.0 . . . no C3 H5 C9 114.3 . . . no C3 H5 C10 160.5 . . . no C3 H5 H8 64.5 . . . no C3 H5 I 129.8 . . . no C3 H5 C5 68.3 . . . no C3 H5 H4 67.3 . . . no C3 H5 C10 121.8 . . . no C3 H5 H9 136.3 . . . no H1 H5 C9 128.3 . . . no H1 H5 C10 144.5 . . . no H1 H5 H8 50.0 . . . no H1 H5 I 145.4 . . . no H1 H5 C5 66.9 . . . no H1 H5 H4 70.4 . . . no H1 H5 C10 131.1 . . . no H1 H5 H9 142.8 . . . no C9 H5 C10 83.4 2_335 2_335 2_335 no C9 H5 H8 134.9 2_335 2_335 2_335 no C9 H5 I 34.9 2_335 2_335 2_335 no C9 H5 C5 83.6 2_335 2_335 2_335 no C9 H5 H4 71.5 2_335 2_335 2_335 no C9 H5 C10 21.9 2_335 2_335 2_335 no C9 H5 H9 33.4 2_335 2_335 2_335 no C10 H5 H8 97.4 1_545 1_545 1_545 no C10 H5 I 69.5 1_545 1_545 1_545 no C10 H5 C5 107.5 1_545 1_545 1_545 no C10 H5 H4 113.9 1_545 1_545 1_545 no C10 H5 C10 71.7 1_545 1_545 1_545 no C10 H5 H9 56.0 1_545 1_545 1_545 no H8 H5 I 162.2 2_336 2_336 2_336 no H8 H5 C5 53.0 2_336 2_336 2_336 no H8 H5 H4 67.1 2_336 2_336 2_336 no H8 H5 C10 116.6 2_336 2_336 2_336 no H8 H5 H9 113.9 2_336 2_336 2_336 no I H5 C5 118.1 2_335 2_335 2_335 no I H5 H4 106.4 2_335 2_335 2_335 no I H5 C10 48.9 2_335 2_335 2_335 no I H5 H9 49.0 2_335 2_335 2_335 no C5 H5 H4 15.2 2_336 2_336 2_336 no C5 H5 C10 70.8 2_336 2_336 2_336 no C5 H5 H9 77.2 2_336 2_336 2_336 no H4 H5 C10 62.6 2_336 2_336 2_336 no H4 H5 H9 72.4 2_336 2_336 2_336 no C10 H5 H9 15.8 2_335 2_335 2_335 no C6 H6 H5 35.6 . . . no C6 H6 H7 35.0 . . . no C6 H6 C4 44.2 . . . no C6 H6 N2 66.6 . . . no C6 H6 I 153.8 . . . no C6 H6 C3 43.3 . . . no C6 H6 H3 107.7 . . . no C6 H6 H10 125.0 . . . no C6 H6 H1 40.4 . . . no C6 H6 H9 77.1 . . . no C6 H6 I 99.5 . . . no C6 H6 C5 110.0 . . . no H5 H6 H7 60.0 . . . no H5 H6 C4 67.4 . . . no H5 H6 N2 73.9 . . . no H5 H6 I 137.7 . . . no H5 H6 C3 75.4 . . . no H5 H6 H3 139.8 . . . no H5 H6 H10 110.5 . . . no H5 H6 H1 75.7 . . . no H5 H6 H9 45.7 . . . no H5 H6 I 67.2 . . . no H5 H6 C5 140.7 . . . no H7 H6 C4 67.4 . . . no H7 H6 N2 96.1 . . . no H7 H6 I 120.8 . . . no H7 H6 C3 54.4 . . . no H7 H6 H3 99.6 . . . no H7 H6 H10 157.2 . . . no H7 H6 H1 40.5 . . . no H7 H6 H9 82.7 . . . no H7 H6 I 126.5 . . . no H7 H6 C5 103.3 . . . no C4 H6 N2 29.9 . . . no C4 H6 I 154.8 . . . no C4 H6 C3 19.7 . . . no C4 H6 H3 72.8 . . . no C4 H6 H10 89.9 . . . no C4 H6 H1 34.6 . . . no C4 H6 H9 112.8 . . . no C4 H6 I 100.2 . . . no C4 H6 C5 73.3 . . . no N2 H6 I 139.3 . . . no N2 H6 C3 48.2 . . . no N2 H6 H3 74.7 . . . no N2 H6 H10 61.1 . . . no N2 H6 H1 63.9 . . . no N2 H6 H9 110.3 . . . no N2 H6 I 76.2 . . . no N2 H6 C5 73.1 . . . no I H6 C3 143.4 1_645 1_645 1_645 no I H6 H3 82.2 1_645 1_645 1_645 no I H6 H10 80.7 1_645 1_645 1_645 no I H6 H1 135.6 1_645 1_645 1_645 no I H6 H9 92.2 1_645 1_645 1_645 no I H6 I 92.7 1_645 1_645 1_645 no I H6 C5 81.5 1_645 1_645 1_645 no C3 H6 H3 65.1 . . . no C3 H6 H10 104.2 . . . no C3 H6 H1 15.9 . . . no C3 H6 H9 120.1 . . . no C3 H6 I 119.6 . . . no C3 H6 C5 66.9 . . . no H3 H6 H10 74.3 2_436 2_436 2_436 no H3 H6 H1 68.2 2_436 2_436 2_436 no H3 H6 H9 174.4 2_436 2_436 2_436 no H3 H6 I 127.2 2_436 2_436 2_436 no H3 H6 C5 4.0 2_436 2_436 2_436 no H10 H6 H1 119.4 2_435 2_435 2_435 no H10 H6 H9 105.5 2_435 2_435 2_435 no H10 H6 I 53.1 2_435 2_435 2_435 no H10 H6 C5 70.3 2_435 2_435 2_435 no H1 H6 H9 116.0 . . . no H1 H6 I 131.5 . . . no H1 H6 C5 71.0 . . . no H9 H6 I 53.4 1_545 1_545 1_545 no H9 H6 C5 172.9 1_545 1_545 1_545 no I H6 C5 123.3 2_335 2_335 2_335 no C6 H7 H5 35.5 . . . no C6 H7 H6 35.1 . . . no C6 H7 C4 44.2 . . . no C6 H7 H1 97.9 . . . no C6 H7 C3 77.1 . . . no C6 H7 H8 136.3 . . . no C6 H7 H2 86.2 . . . no C6 H7 N2 29.5 . . . no C6 H7 H10 150.5 . . . no C6 H7 H11 129.1 . . . no C6 H7 C12 125.0 . . . no C6 H7 C8 132.5 . . . no C6 H7 C11 135.7 . . . no C6 H7 H9 68.4 . . . no C6 H7 I 137.9 . . . no C6 H7 H3 72.0 . . . no C6 H7 C2 74.5 . . . no H5 H7 H6 60.0 . . . no H5 H7 C4 67.5 . . . no H5 H7 H1 113.1 . . . no H5 H7 C3 95.7 . . . no H5 H7 H8 109.5 . . . no H5 H7 H2 63.0 . . . no H5 H7 N2 56.0 . . . no H5 H7 H10 156.7 . . . no H5 H7 H11 161.6 . . . no H5 H7 C12 160.3 . . . no H5 H7 C8 102.4 . . . no H5 H7 C11 159.3 . . . no H5 H7 H9 40.2 . . . no H5 H7 I 106.4 . . . no H5 H7 H3 107.4 . . . no H5 H7 C2 94.1 . . . no H6 H7 C4 67.5 . . . no H6 H7 H1 114.1 . . . no H6 H7 C3 95.9 . . . no H6 H7 H8 169.5 . . . no H6 H7 H2 120.2 . . . no H6 H7 N2 54.9 . . . no H6 H7 H10 116.2 . . . no H6 H7 H11 113.7 . . . no H6 H7 C12 102.2 . . . no H6 H7 C8 161.1 . . . no H6 H7 C11 103.9 . . . no H6 H7 H9 72.0 . . . no H6 H7 I 125.1 . . . no H6 H7 H3 56.5 . . . no H6 H7 C2 92.9 . . . no C4 H7 H1 53.7 . . . no C4 H7 C3 32.9 . . . no C4 H7 H8 110.3 . . . no C4 H7 H2 75.7 . . . no C4 H7 N2 14.7 . . . no C4 H7 H10 134.6 . . . no C4 H7 H11 94.1 . . . no C4 H7 C12 99.0 . . . no C4 H7 C8 114.0 . . . no C4 H7 C11 120.8 . . . no C4 H7 H9 107.5 . . . no C4 H7 I 162.2 . . . no C4 H7 H3 58.9 . . . no C4 H7 C2 30.3 . . . no H1 H7 C3 20.9 . . . no H1 H7 H8 69.5 . . . no H1 H7 H2 73.5 . . . no H1 H7 N2 68.4 . . . no H1 H7 H10 89.7 . . . no H1 H7 H11 51.5 . . . no H1 H7 C12 64.4 . . . no H1 H7 C8 77.8 . . . no H1 H7 C11 84.6 . . . no H1 H7 H9 147.9 . . . no H1 H7 I 119.5 . . . no H1 H7 H3 68.5 . . . no H1 H7 C2 23.5 . . . no C3 H7 H8 85.5 . . . no C3 H7 H2 72.9 . . . no C3 H7 N2 47.6 . . . no C3 H7 H10 107.7 . . . no C3 H7 H11 67.0 . . . no C3 H7 C12 76.9 . . . no C3 H7 C8 92.4 . . . no C3 H7 C11 99.1 . . . no C3 H7 H9 134.9 . . . no C3 H7 I 138.9 . . . no C3 H7 H3 61.3 . . . no C3 H7 C2 2.9 . . . no H8 H7 H2 50.2 2_336 2_336 2_336 no H8 H7 N2 121.2 2_336 2_336 2_336 no H8 H7 H10 73.0 2_336 2_336 2_336 no H8 H7 H11 76.5 2_336 2_336 2_336 no H8 H7 C12 88.3 2_336 2_336 2_336 no H8 H7 C8 9.5 2_336 2_336 2_336 no H8 H7 C11 86.2 2_336 2_336 2_336 no H8 H7 H9 99.7 2_336 2_336 2_336 no H8 H7 I 54.7 2_336 2_336 2_336 no H8 H7 H3 132.1 2_336 2_336 2_336 no H8 H7 C2 88.4 2_336 2_336 2_336 no H2 H7 N2 79.4 2_336 2_336 2_336 no H2 H7 H10 123.2 2_336 2_336 2_336 no H2 H7 H11 114.4 2_336 2_336 2_336 no H2 H7 C12 129.4 2_336 2_336 2_336 no H2 H7 C8 46.8 2_336 2_336 2_336 no H2 H7 C11 135.6 2_336 2_336 2_336 no H2 H7 H9 76.6 2_336 2_336 2_336 no H2 H7 I 86.6 2_336 2_336 2_336 no H2 H7 H3 132.3 2_336 2_336 2_336 no H2 H7 C2 74.3 2_336 2_336 2_336 no N2 H7 H10 143.6 . . . no N2 H7 H11 105.8 . . . no N2 H7 C12 108.0 . . . no N2 H7 C8 122.9 . . . no N2 H7 C11 127.7 . . . no N2 H7 H9 94.9 . . . no N2 H7 I 161.2 . . . no N2 H7 H3 60.7 . . . no N2 H7 C2 45.0 . . . no H10 H7 H11 41.2 2_436 2_436 2_436 no H10 H7 C12 35.9 2_436 2_436 2_436 no H10 H7 C8 77.0 2_436 2_436 2_436 no H10 H7 C11 16.7 2_436 2_436 2_436 no H10 H7 H9 116.7 2_436 2_436 2_436 no H10 H7 I 55.1 2_436 2_436 2_436 no H10 H7 H3 84.7 2_436 2_436 2_436 no H10 H7 C2 109.2 2_436 2_436 2_436 no H11 H7 C12 15.1 2_436 2_436 2_436 no H11 H7 C8 85.2 2_436 2_436 2_436 no H11 H7 C11 33.1 2_436 2_436 2_436 no H11 H7 H9 157.9 2_436 2_436 2_436 no H11 H7 I 91.3 2_436 2_436 2_436 no H11 H7 H3 59.6 2_436 2_436 2_436 no H11 H7 C2 68.2 2_436 2_436 2_436 no C12 H7 C8 96.2 2_436 2_436 2_436 no C12 H7 C11 22.6 2_436 2_436 2_436 no C12 H7 H9 147.4 2_436 2_436 2_436 no C12 H7 I 90.6 2_436 2_436 2_436 no C12 H7 H3 53.0 2_436 2_436 2_436 no C12 H7 C2 77.5 2_436 2_436 2_436 no C8 H7 C11 91.5 2_336 2_336 2_336 no C8 H7 H9 90.2 2_336 2_336 2_336 no C8 H7 I 49.6 2_336 2_336 2_336 no C8 H7 H3 141.6 2_336 2_336 2_336 no C8 H7 C2 95.2 2_336 2_336 2_336 no C11 H7 H9 125.8 2_436 2_436 2_436 no C11 H7 I 71.0 2_436 2_436 2_436 no C11 H7 H3 68.0 2_436 2_436 2_436 no C11 H7 C2 99.9 2_436 2_436 2_436 no H9 H7 I 69.5 1_545 1_545 1_545 no H9 H7 H3 128.3 1_545 1_545 1_545 no H9 H7 C2 133.8 1_545 1_545 1_545 no I H7 H3 137.2 2_336 2_336 2_336 no I H7 C2 141.8 2_336 2_336 2_336 no H3 H7 C2 59.3 2_436 2_436 2_436 no C8 H8 C9 36.0(24) . . . no C8 H8 C7 35.0(23) . . . no C8 H8 H2 89.7(39) . . . no C8 H8 N1 68.1(32) . . . no C8 H8 H7 143.2 . . . no C8 H8 O 123.8(38) . . . no C8 H8 H1 156.5(47) . . . no C8 H8 N2 98.0(34) . . . no C8 H8 I 78.9(35) . . . no C8 H8 C2 84.3(35) . . . no C8 H8 C1 108.1(34) . . . no C8 H8 C5 84.0(34) . . . no C8 H8 C10 22.0(26) . . . no C8 H8 C12 21.1(26) . . . no C8 H8 H3 71.7(33) . . . no C8 H8 C6 138.5(38) . . . no C8 H8 H5 123.1 . . . no C8 H8 C1 73.6(32) . . . no C8 H8 C3 150.8(43) . . . no C8 H8 H10 126.7(42) . . . no C8 H8 C11 1.5(23) . . . no C8 H8 O 65.7(30) . . . no C8 H8 H11 150.5(38) . . . no C8 H8 C4 145.2(38) . . . no C9 H8 C7 70.9(18) . . . no C9 H8 H2 104.2(28) . . . no C9 H8 N1 104.0(22) . . . no C9 H8 H7 116.4 . . . no C9 H8 O 138.0(23) . . . no C9 H8 H1 165.7(27) . . . no C9 H8 N2 93.4(19) . . . no C9 H8 I 43.0(12) . . . no C9 H8 C2 117.0(22) . . . no C9 H8 C1 115.5(20) . . . no C9 H8 C5 106.1(21) . . . no C9 H8 C10 14.0(7) . . . no C9 H8 C12 57.0(13) . . . no C9 H8 H3 93.5(23) . . . no C9 H8 C6 118.4(21) . . . no C9 H8 H5 107.9 . . . no C9 H8 C1 108.0(20) . . . no C9 H8 C3 159.8(22) . . . no C9 H8 H10 95.4(23) . . . no C9 H8 C11 35.3(10) . . . no C9 H8 O 95.8(18) . . . no C9 H8 H11 130.5(24) . . . no C9 H8 C4 139.0(21) . . . no C7 H8 H2 73.3(25) . . . no C7 H8 N1 33.1(9) . . . no C7 H8 H7 146.3 . . . no C7 H8 O 101.4(21) . . . no C7 H8 H1 121.7(27) . . . no C7 H8 N2 102.0(20) . . . no C7 H8 I 113.9(23) . . . no C7 H8 C2 51.8(13) . . . no C7 H8 C1 96.9(20) . . . no C7 H8 C5 61.8(15) . . . no C7 H8 C10 56.9(14) . . . no C7 H8 C12 14.0(7) . . . no C7 H8 H3 53.3(17) . . . no C7 H8 C6 135.4(23) . . . no C7 H8 H5 122.8 . . . no C7 H8 C1 42.1(11) . . . no C7 H8 C3 118.4(23) . . . no C7 H8 H10 152.8(24) . . . no C7 H8 C11 35.6(11) . . . no C7 H8 O 42.5(12) . . . no C7 H8 H11 142.0(24) . . . no C7 H8 C4 124.1(23) . . . no H2 H8 N1 63.6(24) . . . no H2 H8 H7 73.0 . . . no H2 H8 O 113.1(29) . . . no H2 H8 H1 75.5(25) . . . no H2 H8 N2 158.7(31) . . . no H2 H8 I 114.2(27) . . . no H2 H8 C2 40.9(22) . . . no H2 H8 C1 133.5(30) . . . no H2 H8 C5 14.3(19) . . . no H2 H8 C10 98.1(24) . . . no H2 H8 C12 79.0(23) . . . no H2 H8 H3 20.1(20) . . . no H2 H8 C6 62.1(20) . . . no H2 H8 H5 50.9 . . . no H2 H8 C1 82.5(25) . . . no H2 H8 C3 65.0(21) . . . no H2 H8 H10 133.7(26) . . . no H2 H8 C11 88.8(23) . . . no H2 H8 O 99.5(25) . . . no H2 H8 H11 118.8(26) . . . no H2 H8 C4 56.1(19) . . . no N1 H8 H7 126.3 . . . no N1 H8 O 77.3(16) . . . no N1 H8 H1 88.8(21) . . . no N1 H8 N2 100.8(18) . . . no N1 H8 I 146.8(22) . . . no N1 H8 C2 26.0(6) . . . no N1 H8 C1 83.2(16) . . . no N1 H8 C5 49.4(10) . . . no N1 H8 C10 90.0(15) . . . no N1 H8 C12 47.0(9) . . . no N1 H8 H3 49.0(15) . . . no N1 H8 C6 116.8(19) . . . no N1 H8 H5 111.8 . . . no N1 H8 C1 20.3(5) . . . no N1 H8 C3 86.8(16) . . . no N1 H8 H10 149.6(23) . . . no N1 H8 C11 68.7(12) . . . no N1 H8 O 35.9(8) . . . no N1 H8 H11 116.0(20) . . . no N1 H8 C4 97.7(17) . . . no H7 H8 O 93.0 2_336 2_336 2_336 no H7 H8 H1 49.4 2_336 2_336 2_336 no H7 H8 N2 110.0 2_336 2_336 2_336 no H7 H8 I 79.1 2_336 2_336 2_336 no H7 H8 C2 101.1 2_336 2_336 2_336 no H7 H8 C1 107.3 2_336 2_336 2_336 no H7 H8 C5 85.1 2_336 2_336 2_336 no H7 H8 C10 127.4 2_336 2_336 2_336 no H7 H8 C12 148.5 2_336 2_336 2_336 no H7 H8 H3 93.0 2_336 2_336 2_336 no H7 H8 C6 10.9 2_336 2_336 2_336 no H7 H8 H5 24.4 2_336 2_336 2_336 no H7 H8 C1 133.0 2_336 2_336 2_336 no H7 H8 C3 45.3 2_336 2_336 2_336 no H7 H8 H10 60.7 2_336 2_336 2_336 no H7 H8 C11 141.8 2_336 2_336 2_336 no H7 H8 O 147.7 2_336 2_336 2_336 no H7 H8 H11 60.5 2_336 2_336 2_336 no H7 H8 C4 29.1 2_336 2_336 2_336 no O H8 H1 50.5(14) 2_335 2_335 2_335 no O H8 N2 46.6(9) 2_335 2_335 2_335 no O H8 I 127.0(20) 2_335 2_335 2_335 no O H8 C2 82.7(17) 2_335 2_335 2_335 no O H8 C1 22.7(4) 2_335 2_335 2_335 no O H8 C5 105.6(19) 2_335 2_335 2_335 no O H8 C10 135.4(18) 2_335 2_335 2_335 no O H8 C12 111.4(17) 2_335 2_335 2_335 no O H8 H3 115.3(23) 2_335 2_335 2_335 no O H8 C6 96.3(16) 2_335 2_335 2_335 no O H8 H5 110.2 2_335 2_335 2_335 no O H8 C1 60.6(11) 2_335 2_335 2_335 no O H8 C3 60.5(11) 2_335 2_335 2_335 no O H8 H10 72.7(17) 2_335 2_335 2_335 no O H8 C11 125.2(17) 2_335 2_335 2_335 no O H8 O 60.4(10) 2_335 2_335 2_335 no O H8 H11 40.7(12) 2_335 2_335 2_335 no O H8 C4 80.3(13) 2_335 2_335 2_335 no H1 H8 N2 90.5(18) 2_336 2_336 2_336 no H1 H8 I 123.7(21) 2_336 2_336 2_336 no H1 H8 C2 72.4(17) 2_336 2_336 2_336 no H1 H8 C1 71.9(15) 2_336 2_336 2_336 no H1 H8 C5 77.2(17) 2_336 2_336 2_336 no H1 H8 C10 173.3(21) 2_336 2_336 2_336 no H1 H8 C12 135.5(23) 2_336 2_336 2_336 no H1 H8 H3 90.0(22) 2_336 2_336 2_336 no H1 H8 C6 48.4(13) 2_336 2_336 2_336 no H1 H8 H5 60.4 2_336 2_336 2_336 no H1 H8 C1 86.2(19) 2_336 2_336 2_336 no H1 H8 C3 10.9(10) 2_336 2_336 2_336 no H1 H8 H10 75.8(19) 2_336 2_336 2_336 no H1 H8 C11 156.7(23) 2_336 2_336 2_336 no H1 H8 O 98.4(19) 2_336 2_336 2_336 no H1 H8 H11 44.5(15) 2_336 2_336 2_336 no H1 H8 C4 29.7(11) 2_336 2_336 2_336 no N2 H8 I 86.9(15) 2_335 2_335 2_335 no N2 H8 C2 119.9(19) 2_335 2_335 2_335 no N2 H8 C1 25.3(5) 2_335 2_335 2_335 no N2 H8 C5 147.1(21) 2_335 2_335 2_335 no N2 H8 C10 96.2(15) 2_335 2_335 2_335 no N2 H8 C12 101.4(16) 2_335 2_335 2_335 no N2 H8 H3 149.8(23) 2_335 2_335 2_335 no N2 H8 C6 119.5(17) 2_335 2_335 2_335 no N2 H8 H5 134.4 2_335 2_335 2_335 no N2 H8 C1 80.7(13) 2_335 2_335 2_335 no N2 H8 C3 101.3(16) 2_335 2_335 2_335 no N2 H8 H10 54.3(15) 2_335 2_335 2_335 no N2 H8 C11 99.2(15) 2_335 2_335 2_335 no N2 H8 O 66.3(10) 2_335 2_335 2_335 no N2 H8 H11 52.8(13) 2_335 2_335 2_335 no N2 H8 C4 116.2(16) 2_335 2_335 2_335 no I H8 C2 150.3(19) . . . no I H8 C1 111.4(18) . . . no I H8 C5 125.4(17) . . . no I H8 C10 57.0(11) . . . no I H8 C12 99.9(16) . . . no I H8 H3 117.4(22) . . . no I H8 C6 85.5(13) . . . no I H8 H5 82.9 . . . no I H8 C1 147.8(18) . . . no I H8 C3 123.6(17) . . . no I H8 H10 57.7(15) . . . no I H8 C11 78.3(13) . . . no I H8 O 130.6(16) . . . no I H8 H11 94.5(17) . . . no I H8 C4 107.8(15) . . . no C2 H8 C1 97.0(17) . . . no C2 H8 C5 27.4(6) . . . no C2 H8 C10 104.1(16) . . . no C2 H8 C12 64.4(11) . . . no C2 H8 H3 33.1(15) . . . no C2 H8 C6 91.1(14) . . . no C2 H8 H5 86.0 . . . no C2 H8 C1 42.2(7) . . . no C2 H8 C3 67.1(12) . . . no C2 H8 H10 147.7(22) . . . no C2 H8 C11 84.4(13) . . . no C2 H8 O 60.4(10) . . . no C2 H8 H11 111.6(19) . . . no C2 H8 C4 73.5(12) . . . no C1 H8 C5 123.3(20) 2_335 2_335 2_335 no C1 H8 C10 114.4(16) 2_335 2_335 2_335 no C1 H8 C12 102.4(16) 2_335 2_335 2_335 no C1 H8 H3 129.8(23) 2_335 2_335 2_335 no C1 H8 C6 113.4(16) 2_335 2_335 2_335 no C1 H8 H5 128.8 2_335 2_335 2_335 no C1 H8 C1 63.3(11) 2_335 2_335 2_335 no C1 H8 C3 82.3(13) 2_335 2_335 2_335 no C1 H8 H10 67.2(16) 2_335 2_335 2_335 no C1 H8 C11 109.5(15) 2_335 2_335 2_335 no C1 H8 O 54.8(8) 2_335 2_335 2_335 no C1 H8 H11 47.4(13) 2_335 2_335 2_335 no C1 H8 C4 101.1(15) 2_335 2_335 2_335 no C5 H8 C10 97.0(15) . . . no C5 H8 C12 69.7(12) . . . no C5 H8 H3 12.8(13) . . . no C5 H8 C6 74.1(11) . . . no C5 H8 H5 64.4 . . . no C5 H8 C1 68.4(11) . . . no C5 H8 C3 68.0(11) . . . no C5 H8 H10 145.3(20) . . . no C5 H8 C11 83.4(13) . . . no C5 H8 O 85.3(13) . . . no C5 H8 H11 121.8(19) . . . no C5 H8 C4 64.0(10) . . . no C10 H8 C12 43.0(7) . . . no C10 H8 H3 84.2(18) . . . no C10 H8 C6 127.1(17) . . . no C10 H8 H5 114.2 . . . no C10 H8 C1 94.9(14) . . . no C10 H8 C3 162.5(17) . . . no C10 H8 H10 108.2(19) . . . no C10 H8 C11 21.3(4) . . . no C10 H8 O 84.4(12) . . . no C10 H8 H11 141.1(19) . . . no C10 H8 C4 144.3(16) . . . no C12 H8 H3 59.1(14) . . . no C12 H8 C6 139.0(18) . . . no C12 H8 H5 124.1 . . . no C12 H8 C1 54.6(9) . . . no C12 H8 C3 131.5(18) . . . no C12 H8 H10 144.3(20) . . . no C12 H8 C11 21.6(4) . . . no C12 H8 O 51.1(9) . . . no C12 H8 H11 149.8(18) . . . no C12 H8 C4 133.7(18) . . . no H3 H8 C6 82.2(16) . . . no H3 H8 H5 70.2 . . . no H3 H8 C1 69.3(16) . . . no H3 H8 C3 80.7(17) . . . no H3 H8 H10 153.5(21) . . . no H3 H8 C11 71.0(15) . . . no H3 H8 O 83.8(16) . . . no H3 H8 H11 134.6(22) . . . no H3 H8 C4 75.2(16) . . . no C6 H8 H5 15.6 2_336 2_336 2_336 no C6 H8 C1 126.4(18) 2_336 2_336 2_336 no C6 H8 C3 41.9(7) 2_336 2_336 2_336 no C6 H8 H10 71.6(16) 2_336 2_336 2_336 no C6 H8 C11 137.0(17) 2_336 2_336 2_336 no C6 H8 O 143.6(18) 2_336 2_336 2_336 no C6 H8 H11 68.2(14) 2_336 2_336 2_336 no C6 H8 C4 22.5(4) 2_336 2_336 2_336 no H5 H8 C1 126.4 2_336 2_336 2_336 no H5 H8 C3 51.9 2_336 2_336 2_336 no H5 H8 H10 83.3 2_336 2_336 2_336 no H5 H8 C11 121.7 2_336 2_336 2_336 no H5 H8 O 145.3 2_336 2_336 2_336 no H5 H8 H11 83.9 2_336 2_336 2_336 no H5 H8 C4 31.1 2_336 2_336 2_336 no C1 H8 C3 88.1(14) . . . no C1 H8 H10 130.4(19) . . . no C1 H8 C11 74.6(11) . . . no C1 H8 O 18.9(3) . . . no C1 H8 H11 101.1(16) . . . no C1 H8 C4 104.4(16) . . . no C3 H8 H10 82.5(16) 2_336 2_336 2_336 no C3 H8 C11 150.5(18) 2_336 2_336 2_336 no C3 H8 O 102.7(15) 2_336 2_336 2_336 no C3 H8 H11 54.2(12) 2_336 2_336 2_336 no C3 H8 C4 20.8(3) 2_336 2_336 2_336 no H10 H8 C11 126.9(19) 1_455 1_455 1_455 no H10 H8 O 119.9(18) 1_455 1_455 1_455 no H10 H8 H11 36.9(16) 1_455 1_455 1_455 no H10 H8 C4 81.8(16) 1_455 1_455 1_455 no C11 H8 O 67.0(10) . . . no C11 H8 H11 151.7(17) . . . no C11 H8 C4 144.1(16) . . . no O H8 H11 99.8(15) . . . no O H8 C4 121.1(16) . . . no H11 H8 C4 64.2(13) 1_455 1_455 1_455 no C10 H9 C9 35.6(30) . . . no C10 H9 C11 33.5(32) . . . no C10 H9 H10 58.1(46) . . . no C10 H9 H5 147.1 . . . no C10 H9 H9 121.8(71) . . . no C10 H9 I 78.4(43) . . . no C10 H9 I 129.1(55) . . . no C10 H9 C8 22.6(32) . . . no C10 H9 C12 20.1(32) . . . no C10 H9 C6 137.1(57) . . . no C10 H9 H6 130.0 . . . no C10 H9 C10 136.6(56) . . . no C10 H9 H7 124.7 . . . no C10 H9 C9 149.9(57) . . . no C10 H9 C7 3.6(33) . . . no C10 H9 H5 79.0 . . . no C9 H9 C11 69.0(32) . . . no C9 H9 H10 93.7(42) . . . no C9 H9 H5 142.4 . . . no C9 H9 H9 96.5(41) . . . no C9 H9 I 43.0(14) . . . no C9 H9 I 140.6(34) . . . no C9 H9 C8 13.2(11) . . . no C9 H9 C12 55.4(23) . . . no C9 H9 C6 141.9(33) . . . no C9 H9 H6 149.1 . . . no C9 H9 C10 109.6(29) . . . no C9 H9 H7 127.3 . . . no C9 H9 C9 131.1(33) . . . no C9 H9 C7 34.1(17) . . . no C9 H9 H5 62.5 . . . no C11 H9 H10 25.1(19) . . . no C11 H9 H5 129.0 . . . no C11 H9 H9 134.2(54) . . . no C11 H9 I 111.9(35) . . . no C11 H9 I 104.0(28) . . . no C11 H9 C8 55.8(22) . . . no C11 H9 C12 13.6(10) . . . no C11 H9 C6 117.9(31) . . . no C11 H9 H6 104.6 . . . no C11 H9 C10 144.5(33) . . . no C11 H9 H7 112.8 . . . no C11 H9 C9 137.2(31) . . . no C11 H9 C7 35.0(16) . . . no C11 H9 H5 94.5 . . . no H10 H9 H5 106.1 . . . no H10 H9 H9 138.6(48) . . . no H10 H9 I 136.0(41) . . . no H10 H9 I 88.0(25) . . . no H10 H9 C8 80.7(32) . . . no H10 H9 C12 38.6(22) . . . no H10 H9 C6 95.7(28) . . . no H10 H9 H6 81.0 . . . no H10 H9 C10 139.9(31) . . . no H10 H9 H7 94.5 . . . no H10 H9 C9 122.1(29) . . . no H10 H9 C7 59.9(26) . . . no H10 H9 H5 111.0 . . . no H5 H9 H9 89.5 1_565 1_565 1_565 no H5 H9 I 107.8 1_565 1_565 1_565 no H5 H9 I 73.2 1_565 1_565 1_565 no H5 H9 C8 150.0 1_565 1_565 1_565 no H5 H9 C12 139.4 1_565 1_565 1_565 no H5 H9 C6 11.3 1_565 1_565 1_565 no H5 H9 H6 25.2 1_565 1_565 1_565 no H5 H9 C10 75.0 1_565 1_565 1_565 no H5 H9 H7 22.6 1_565 1_565 1_565 no H5 H9 C9 62.6 1_565 1_565 1_565 no H5 H9 C7 150.7 1_565 1_565 1_565 no H5 H9 H5 132.9 1_565 1_565 1_565 no H9 H9 I 68.7(29) 2_345 2_345 2_345 no H9 H9 I 59.6(30) 2_345 2_345 2_345 no H9 H9 C8 104.7(41) 2_345 2_345 2_345 no H9 H9 C12 129.4(48) 2_345 2_345 2_345 no H9 H9 C6 100.5(48) 2_345 2_345 2_345 no H9 H9 H6 107.7 2_345 2_345 2_345 no H9 H9 C10 14.8(25) 2_345 2_345 2_345 no H9 H9 H7 110.3 2_345 2_345 2_345 no H9 H9 C9 34.7(28) 2_345 2_345 2_345 no H9 H9 C7 118.3(45) 2_345 2_345 2_345 no H9 H9 H5 43.3 2_345 2_345 2_345 no I H9 I 128.4(30) . . . no I H9 C8 56.2(14) . . . no I H9 C12 98.3(25) . . . no I H9 C6 114.5(27) . . . no I H9 H6 130.2 . . . no I H9 C10 76.6(19) . . . no I H9 H7 106.5 . . . no I H9 C9 98.3(24) . . . no I H9 C7 77.0(19) . . . no I H9 H5 61.6 . . . no I H9 C8 136.8(27) 2_345 2_345 2_345 no I H9 C12 113.6(24) 2_345 2_345 2_345 no I H9 C6 76.7(20) 2_345 2_345 2_345 no I H9 H6 70.0 2_345 2_345 2_345 no I H9 C10 53.3(15) 2_345 2_345 2_345 no I H9 H7 91.7 2_345 2_345 2_345 no I H9 C9 34.4(10) 2_345 2_345 2_345 no I H9 C7 127.4(25) 2_345 2_345 2_345 no I H9 H5 80.1 2_345 2_345 2_345 no C8 H9 C12 42.2(13) . . . no C8 H9 C6 145.6(26) . . . no C8 H9 H6 146.5 . . . no C8 H9 C10 118.9(23) . . . no C8 H9 H7 130.5 . . . no C8 H9 C9 138.6(25) . . . no C8 H9 C7 20.9(7) . . . no C8 H9 H5 65.9 . . . no C12 H9 C6 128.1(26) . . . no C12 H9 H6 116.4 . . . no C12 H9 C10 142.7(26) . . . no C12 H9 H7 120.2 . . . no C12 H9 C9 143.7(24) . . . no C12 H9 C7 21.4(7) . . . no C12 H9 H5 86.7 . . . no C6 H9 H6 16.0 1_565 1_565 1_565 no C6 H9 C10 85.8(24) 1_565 1_565 1_565 no C6 H9 H7 15.1 1_565 1_565 1_565 no C6 H9 C9 71.8(20) 1_565 1_565 1_565 no C6 H9 C7 140.7(26) 1_565 1_565 1_565 no C6 H9 H5 143.7 1_565 1_565 1_565 no H6 H9 C10 92.9 1_565 1_565 1_565 no H6 H9 H7 25.3 1_565 1_565 1_565 no H6 H9 C9 74.8 1_565 1_565 1_565 no H6 H9 C7 133.4 1_565 1_565 1_565 no H6 H9 H5 147.5 1_565 1_565 1_565 no C10 H9 H7 96.3 2_345 2_345 2_345 no C10 H9 C9 22.3(7) 2_345 2_345 2_345 no C10 H9 C7 133.1(24) 2_345 2_345 2_345 no C10 H9 H5 58.0 2_345 2_345 2_345 no H7 H9 C9 85.2 1_565 1_565 1_565 no H7 H9 C7 128.2 1_565 1_565 1_565 no H7 H9 H5 152.7 1_565 1_565 1_565 no C9 H9 C7 146.5(24) 2_345 2_345 2_345 no C9 H9 H5 73.3 2_345 2_345 2_345 no C7 H9 H5 75.5 . . . no C11 H10 C10 35.1(26) . . . no C11 H10 C12 35.5(26) . . . no C11 H10 H11 57.5(36) . . . no C11 H10 H9 59.5(40) . . . no C11 H10 N2 117.7(45) . . . no C11 H10 I 158.1(44) . . . no C11 H10 H6 125.3 . . . no C11 H10 H7 99.2 . . . no C11 H10 C9 21.8(28) . . . no C11 H10 C7 22.0(29) . . . no C11 H10 H8 131.5(48) . . . no C11 H10 C1 102.8(43) . . . no C11 H10 H4 55.7(31) . . . no C11 H10 C8 6.9(24) . . . no C11 H10 C4 119.1(41) . . . no C11 H10 O 97.0(43) . . . no C11 H10 C6 130.1(40) . . . no C11 H10 H3 74.8(33) . . . no C10 H10 C12 70.1(20) . . . no C10 H10 H11 92.5(28) . . . no C10 H10 H9 24.9(22) . . . no C10 H10 N2 144.1(28) . . . no C10 H10 I 130.0(29) . . . no C10 H10 H6 118.0 . . . no C10 H10 H7 110.3 . . . no C10 H10 C9 14.2(8) . . . no C10 H10 C7 55.8(15) . . . no C10 H10 H8 156.1(27) . . . no C10 H10 C1 135.3(26) . . . no C10 H10 H4 75.4(20) . . . no C10 H10 C8 35.0(12) . . . no C10 H10 C4 134.4(25) . . . no C10 H10 O 132.0(26) . . . no C10 H10 C6 128.8(25) . . . no C10 H10 H3 85.2(22) . . . no C12 H10 H11 22.8(15) . . . no C12 H10 H9 94.8(31) . . . no C12 H10 N2 90.9(24) . . . no C12 H10 I 146.2(29) . . . no C12 H10 H6 125.2 . . . no C12 H10 H7 78.7 . . . no C12 H10 C9 56.0(15) . . . no C12 H10 C7 14.4(8) . . . no C12 H10 H8 97.2(26) . . . no C12 H10 C1 72.3(20) . . . no C12 H10 H4 55.1(16) . . . no C12 H10 C8 35.2(11) . . . no C12 H10 C4 100.7(23) . . . no C12 H10 O 62.5(18) . . . no C12 H10 C6 121.3(24) . . . no C12 H10 H3 76.9(20) . . . no H11 H10 H9 116.9(36) . . . no H11 H10 N2 69.6(22) . . . no H11 H10 I 130.5(31) . . . no H11 H10 H6 111.4 . . . no H11 H10 H7 73.4 . . . no H11 H10 C9 78.6(22) . . . no H11 H10 C7 37.3(17) . . . no H11 H10 H8 77.7(26) . . . no H11 H10 C1 50.3(19) . . . no H11 H10 H4 55.7(20) . . . no H11 H10 C8 57.9(19) . . . no H11 H10 C4 82.0(22) . . . no H11 H10 O 39.7(18) . . . no H11 H10 C6 104.3(24) . . . no H11 H10 H3 73.9(23) . . . no H9 H10 N2 145.4(30) . . . no H9 H10 I 109.4(31) . . . no H9 H10 H6 101.6 . . . no H9 H10 H7 120.0 . . . no H9 H10 C9 39.1(23) . . . no H9 H10 C7 80.7(27) . . . no H9 H10 H8 158.6(32) . . . no H9 H10 C1 150.1(29) . . . no H9 H10 H4 86.8(27) . . . no H9 H10 C8 59.9(24) . . . no H9 H10 C4 128.4(28) . . . no H9 H10 O 155.3(32) . . . no H9 H10 C6 113.2(29) . . . no H9 H10 H3 87.8(28) . . . no N2 H10 I 82.4(16) 2_435 2_435 2_435 no N2 H10 H6 49.3 2_435 2_435 2_435 no N2 H10 H7 94.6 2_435 2_435 2_435 no N2 H10 C9 137.5(22) 2_435 2_435 2_435 no N2 H10 C7 104.3(20) 2_435 2_435 2_435 no N2 H10 H8 52.1(14) 2_435 2_435 2_435 no N2 H10 C1 19.6(5) 2_435 2_435 2_435 no N2 H10 H4 68.8(15) 2_435 2_435 2_435 no N2 H10 C8 121.8(21) 2_435 2_435 2_435 no N2 H10 C4 18.1(5) 2_435 2_435 2_435 no N2 H10 O 36.4(8) 2_435 2_435 2_435 no N2 H10 C6 38.5(8) 2_435 2_435 2_435 no N2 H10 H3 60.4(17) 2_435 2_435 2_435 no I H10 H6 73.6 1_655 1_655 1_655 no I H10 H7 69.0 1_655 1_655 1_655 no I H10 C9 140.1(22) 1_655 1_655 1_655 no I H10 C7 152.0(21) 1_655 1_655 1_655 no I H10 H8 53.1(14) 1_655 1_655 1_655 no I H10 C1 94.6(16) 1_655 1_655 1_655 no I H10 H4 145.9(21) 1_655 1_655 1_655 no I H10 C8 151.8(19) 1_655 1_655 1_655 no I H10 C4 82.8(14) 1_655 1_655 1_655 no I H10 O 95.3(16) 1_655 1_655 1_655 no I H10 C6 70.8(13) 1_655 1_655 1_655 no I H10 H3 125.7(21) 1_655 1_655 1_655 no H6 H10 H7 130.9 2_435 2_435 2_435 no H6 H10 C9 126.2 2_435 2_435 2_435 no H6 H10 C7 131.3 2_435 2_435 2_435 no H6 H10 H8 85.8 2_435 2_435 2_435 no H6 H10 C1 67.7 2_435 2_435 2_435 no H6 H10 H4 73.9 2_435 2_435 2_435 no H6 H10 C8 132.2 2_435 2_435 2_435 no H6 H10 C4 32.0 2_435 2_435 2_435 no H6 H10 O 85.6 2_435 2_435 2_435 no H6 H10 C6 11.6 2_435 2_435 2_435 no H6 H10 H3 52.3 2_435 2_435 2_435 no H7 H10 C9 102.8 2_436 2_436 2_436 no H7 H10 C7 83.3 2_436 2_436 2_436 no H7 H10 H8 46.2 2_436 2_436 2_436 no H7 H10 C1 84.7 2_436 2_436 2_436 no H7 H10 H4 129.2 2_436 2_436 2_436 no H7 H10 C8 93.1 2_436 2_436 2_436 no H7 H10 C4 111.3 2_436 2_436 2_436 no H7 H10 O 67.8 2_436 2_436 2_436 no H7 H10 C6 120.9 2_436 2_436 2_436 no H7 H10 H3 144.3 2_436 2_436 2_436 no C9 H10 C7 41.7(8) . . . no C9 H10 H8 145.6(22) . . . no C9 H10 C1 124.3(20) . . . no C9 H10 H4 70.1(15) . . . no C9 H10 C8 20.9(4) . . . no C9 H10 C4 133.7(19) . . . no C9 H10 O 118.4(19) . . . no C9 H10 C6 135.4(20) . . . no C9 H10 H3 84.5(18) . . . no C7 H10 H8 109.6(22) . . . no C7 H10 C1 86.3(16) . . . no C7 H10 H4 57.6(13) . . . no C7 H10 C8 20.8(4) . . . no C7 H10 C4 112.0(19) . . . no C7 H10 O 76.9(15) . . . no C7 H10 C6 130.5(19) . . . no C7 H10 H3 79.5(17) . . . no H8 H10 C1 51.2(13) 1_655 1_655 1_655 no H8 H10 H4 114.6(23) 1_655 1_655 1_655 no H8 H10 C8 128.3(21) 1_655 1_655 1_655 no H8 H10 C4 66.4(15) 1_655 1_655 1_655 no H8 H10 O 44.1(13) 1_655 1_655 1_655 no H8 H10 C6 75.0(16) 1_655 1_655 1_655 no H8 H10 H3 112.2(24) 1_655 1_655 1_655 no C1 H10 H4 63.6(14) 2_435 2_435 2_435 no C1 H10 C8 105.5(17) 2_435 2_435 2_435 no C1 H10 C4 35.6(7) 2_435 2_435 2_435 no C1 H10 O 18.7(4) 2_435 2_435 2_435 no C1 H10 C6 57.6(10) 2_435 2_435 2_435 no C1 H10 H3 63.3(17) 2_435 2_435 2_435 no H4 H10 C8 62.2(13) 1_554 1_554 1_554 no H4 H10 C4 64.2(13) 1_554 1_554 1_554 no H4 H10 O 72.3(16) 1_554 1_554 1_554 no H4 H10 C6 75.4(14) 1_554 1_554 1_554 no H4 H10 H3 22.1(13) 1_554 1_554 1_554 no C8 H10 C4 124.9(18) . . . no C8 H10 O 97.6(16) . . . no C8 H10 C6 136.9(18) . . . no C8 H10 H3 81.6(17) . . . no C4 H10 O 53.8(10) 2_435 2_435 2_435 no C4 H10 C6 22.5(4) 2_435 2_435 2_435 no C4 H10 H3 49.7(13) 2_435 2_435 2_435 no O H10 C6 74.9(13) 2_435 2_435 2_435 no O H10 H3 77.9(18) 2_435 2_435 2_435 no C6 H10 H3 55.3(14) 2_435 2_435 2_435 no C12 H11 C11 37.3(26) . . . no C12 H11 C7 35.7(23) . . . no C12 H11 H10 62.5(36) . . . no C12 H11 O 165.0(47) . . . no C12 H11 N1 68.6(31) . . . no C12 H11 H1 121.4(40) . . . no C12 H11 C1 148.4(43) . . . no C12 H11 O 87.6(36) . . . no C12 H11 C1 87.0(35) . . . no C12 H11 N2 123.6(41) . . . no C12 H11 H4 79.5(35) . . . no C12 H11 C10 23.4(26) . . . no C12 H11 C8 21.9(26) . . . no C12 H11 H11 133.8(49) . . . no C12 H11 C3 113.4(36) . . . no C12 H11 H7 87.2 . . . no C12 H11 H4 143.4(40) . . . no C12 H11 C2 72.4(31) . . . no C12 H11 H3 61.4(32) . . . no C12 H11 C9 6.1(25) . . . no C12 H11 H8 119.4(40) . . . no C12 H11 N1 147.7(40) . . . no C12 H11 C5 81.8(34) . . . no C11 H11 C7 72.7(20) . . . no C11 H11 H10 26.0(17) . . . no C11 H11 O 129.0(24) . . . no C11 H11 N1 105.8(23) . . . no C11 H11 H1 120.0(26) . . . no C11 H11 C1 113.0(21) . . . no C11 H11 O 111.4(23) . . . no C11 H11 C1 120.3(23) . . . no C11 H11 N2 87.3(18) . . . no C11 H11 H4 76.5(20) . . . no C11 H11 C10 14.5(7) . . . no C11 H11 C8 58.2(14) . . . no C11 H11 H11 143.4(32) . . . no C11 H11 C3 119.5(21) . . . no C11 H11 H7 77.3 . . . no C11 H11 H4 161.9(25) . . . no C11 H11 C2 108.5(20) . . . no C11 H11 H3 89.8(22) . . . no C11 H11 C9 36.5(11) . . . no C11 H11 H8 90.1(19) . . . no C11 H11 N1 120.5(19) . . . no C11 H11 C5 72.9(16) . . . no C7 H11 H10 98.1(30) . . . no C7 H11 O 158.3(29) . . . no C7 H11 N1 33.2(8) . . . no C7 H11 H1 115.3(23) . . . no C7 H11 C1 160.2(25) . . . no C7 H11 O 60.9(14) . . . no C7 H11 C1 52.9(12) . . . no C7 H11 N2 152.9(26) . . . no C7 H11 H4 80.7(20) . . . no C7 H11 C10 58.3(15) . . . no C7 H11 C8 14.7(7) . . . no C7 H11 H11 105.3(27) . . . no C7 H11 C3 104.1(19) . . . no C7 H11 H7 103.2 . . . no C7 H11 H4 112.8(22) . . . no C7 H11 C2 41.3(11) . . . no C7 H11 H3 46.8(18) . . . no C7 H11 C9 36.3(11) . . . no C7 H11 H8 145.7(23) . . . no C7 H11 N1 142.9(22) . . . no C7 H11 C5 87.7(19) . . . no H10 H11 O 103.2(26) . . . no H10 H11 N1 130.9(30) . . . no H10 H11 H1 104.4(28) . . . no H10 H11 C1 90.6(23) . . . no H10 H11 O 131.2(28) . . . no H10 H11 C1 145.6(30) . . . no H10 H11 N2 65.3(20) . . . no H10 H11 H4 85.6(24) . . . no H10 H11 C10 40.4(19) . . . no H10 H11 C8 84.0(24) . . . no H10 H11 H11 140.0(31) . . . no H10 H11 C3 108.5(24) . . . no H10 H11 H7 65.4 . . . no H10 H11 H4 141.3(29) . . . no H10 H11 C2 129.4(25) . . . no H10 H11 H3 103.8(26) . . . no H10 H11 C9 62.4(22) . . . no H10 H11 H8 65.4(22) . . . no H10 H11 N1 102.4(22) . . . no H10 H11 C5 78.7(20) . . . no O H11 N1 125.0(24) 2_435 2_435 2_435 no O H11 H1 55.3(16) 2_435 2_435 2_435 no O H11 C1 25.1(6) 2_435 2_435 2_435 no O H11 O 106.2(19) 2_435 2_435 2_435 no O H11 C1 107.9(20) 2_435 2_435 2_435 no O H11 N2 46.0(9) 2_435 2_435 2_435 no O H11 H4 104.8(20) 2_435 2_435 2_435 no O H11 C10 143.4(21) 2_435 2_435 2_435 no O H11 C8 172.8(23) 2_435 2_435 2_435 no O H11 H11 59.7(18) 2_435 2_435 2_435 no O H11 C3 65.3(14) 2_435 2_435 2_435 no O H11 H7 82.3 2_435 2_435 2_435 no O H11 H4 46.2(13) 2_435 2_435 2_435 no O H11 C2 118.5(20) 2_435 2_435 2_435 no O H11 H3 122.2(25) 2_435 2_435 2_435 no O H11 C9 165.5(21) 2_435 2_435 2_435 no O H11 H8 46.4(12) 2_435 2_435 2_435 no O H11 N1 34.3(9) 2_435 2_435 2_435 no O H11 C5 100.3(17) 2_435 2_435 2_435 no N1 H11 H1 96.9(20) . . . no N1 H11 C1 137.1(23) . . . no N1 H11 O 47.2(9) . . . no N1 H11 C1 27.4(6) . . . no N1 H11 N2 158.9(21) . . . no N1 H11 H4 89.9(18) . . . no N1 H11 C10 91.5(16) . . . no N1 H11 C8 47.8(9) . . . no N1 H11 H11 79.8(21) . . . no N1 H11 C3 86.5(15) . . . no N1 H11 H7 109.3 . . . no N1 H11 H4 80.6(16) . . . no N1 H11 C2 18.4(5) . . . no N1 H11 H3 45.0(15) . . . no N1 H11 C9 69.5(13) . . . no N1 H11 H8 144.9(21) . . . no N1 H11 N1 121.9(19) . . . no N1 H11 C5 99.0(16) . . . no H1 H11 C1 79.2(18) 2_436 2_436 2_436 no H1 H11 O 124.3(24) 2_436 2_436 2_436 no H1 H11 C1 105.1(21) 2_436 2_436 2_436 no H1 H11 N2 90.4(19) 2_436 2_436 2_436 no H1 H11 H4 159.0(26) 2_436 2_436 2_436 no H1 H11 C10 125.4(22) 2_436 2_436 2_436 no H1 H11 C8 123.0(20) 2_436 2_436 2_436 no H1 H11 H11 94.4(28) 2_436 2_436 2_436 no H1 H11 C3 11.3(11) 2_436 2_436 2_436 no H1 H11 H7 42.8 2_436 2_436 2_436 no H1 H11 H4 41.8(16) 2_436 2_436 2_436 no H1 H11 C2 79.9(16) 2_436 2_436 2_436 no H1 H11 H3 68.9(19) 2_436 2_436 2_436 no H1 H11 C9 127.5(20) 2_436 2_436 2_436 no H1 H11 H8 48.6(17) 2_436 2_436 2_436 no H1 H11 N1 89.1(18) 2_436 2_436 2_436 no H1 H11 C5 155.6(22) 2_436 2_436 2_436 no C1 H11 O 100.1(16) 2_435 2_435 2_435 no C1 H11 C1 112.0(18) 2_435 2_435 2_435 no C1 H11 N2 25.7(5) 2_435 2_435 2_435 no C1 H11 H4 82.3(16) 2_435 2_435 2_435 no C1 H11 C10 125.7(18) 2_435 2_435 2_435 no C1 H11 C8 157.8(20) 2_435 2_435 2_435 no C1 H11 H11 58.3(16) 2_435 2_435 2_435 no C1 H11 C3 89.8(15) 2_435 2_435 2_435 no C1 H11 H7 96.6 2_435 2_435 2_435 no C1 H11 H4 68.1(14) 2_435 2_435 2_435 no C1 H11 C2 138.5(20) 2_435 2_435 2_435 no C1 H11 H3 147.3(25) 2_435 2_435 2_435 no C1 H11 C9 144.4(19) 2_435 2_435 2_435 no C1 H11 H8 54.0(12) 2_435 2_435 2_435 no C1 H11 N1 17.7(5) 2_435 2_435 2_435 no C1 H11 C5 76.6(12) 2_435 2_435 2_435 no O H11 C1 23.5(4) . . . no O H11 N2 112.9(16) . . . no O H11 H4 49.8(13) . . . no O H11 C10 100.3(17) . . . no O H11 C8 68.5(12) . . . no O H11 H11 46.5(14) . . . no O H11 C3 118.8(18) . . . no O H11 H7 155.9 . . . no O H11 H4 85.6(17) . . . no O H11 C2 64.1(10) . . . no O H11 H3 92.2(18) . . . no O H11 C9 83.9(14) . . . no O H11 H8 152.4(20) . . . no O H11 N1 82.4(12) . . . no O H11 C5 58.5(10) . . . no C1 H11 N2 131.4(18) . . . no C1 H11 H4 72.8(16) . . . no C1 H11 C10 106.5(16) . . . no C1 H11 C8 65.2(10) . . . no C1 H11 H11 53.7(16) . . . no C1 H11 C3 97.6(16) . . . no C1 H11 H7 132.6 . . . no C1 H11 H4 73.0(15) . . . no C1 H11 C2 41.9(7) . . . no C1 H11 H3 71.3(16) . . . no C1 H11 C9 85.5(13) . . . no C1 H11 H8 149.0(22) . . . no C1 H11 N1 95.3(14) . . . no C1 H11 C5 81.7(13) . . . no N2 H11 H4 77.0(15) 2_435 2_435 2_435 no N2 H11 C10 100.4(16) 2_435 2_435 2_435 no N2 H11 C8 140.0(20) 2_435 2_435 2_435 no N2 H11 H11 79.9(19) 2_435 2_435 2_435 no N2 H11 C3 101.6(15) 2_435 2_435 2_435 no N2 H11 H7 89.4 2_435 2_435 2_435 no N2 H11 H4 91.9(16) 2_435 2_435 2_435 no N2 H11 C2 164.0(21) 2_435 2_435 2_435 no N2 H11 H3 154.0(21) 2_435 2_435 2_435 no N2 H11 C9 120.8(18) 2_435 2_435 2_435 no N2 H11 H8 48.6(11) 2_435 2_435 2_435 no N2 H11 N1 38.1(7) 2_435 2_435 2_435 no N2 H11 C5 68.7(10) 2_435 2_435 2_435 no H4 H11 C10 74.0(17) 1_554 1_554 1_554 no H4 H11 C8 75.8(17) 1_554 1_554 1_554 no H4 H11 H11 67.2(19) 1_554 1_554 1_554 no H4 H11 C3 164.0(23) 1_554 1_554 1_554 no H4 H11 H7 150.9 1_554 1_554 1_554 no H4 H11 H4 120.9(20) 1_554 1_554 1_554 no H4 H11 C2 108.3(17) 1_554 1_554 1_554 no H4 H11 H3 127.3(22) 1_554 1_554 1_554 no H4 H11 C9 73.4(17) 1_554 1_554 1_554 no H4 H11 H8 124.7(20) 1_554 1_554 1_554 no H4 H11 N1 70.6(13) 1_554 1_554 1_554 no H4 H11 C5 9.2(9) 1_554 1_554 1_554 no C10 H11 C8 43.8(8) . . . no C10 H11 H11 140.2(28) . . . no C10 H11 C3 121.6(16) . . . no C10 H11 H7 83.6 . . . no C10 H11 H4 162.8(19) . . . no C10 H11 C2 95.5(14) . . . no C10 H11 H3 80.7(19) . . . no C10 H11 C9 22.1(4) . . . no C10 H11 H8 103.2(17) . . . no C10 H11 N1 130.1(16) . . . no C10 H11 C5 72.7(12) . . . no C8 H11 H11 114.8(25) . . . no C8 H11 C3 112.4(15) . . . no C8 H11 H7 100.6 . . . no C8 H11 H4 127.2(18) . . . no C8 H11 C2 55.1(9) . . . no C8 H11 H3 54.5(17) . . . no C8 H11 C9 21.7(4) . . . no C8 H11 H8 139.1(19) . . . no C8 H11 N1 145.1(17) . . . no C8 H11 C5 81.3(15) . . . no H11 H11 C3 96.8(24) 2_435 2_435 2_435 no H11 H11 H7 136.1 2_435 2_435 2_435 no H11 H11 H4 53.7(19) 2_435 2_435 2_435 no H11 H11 C2 88.2(20) 2_435 2_435 2_435 no H11 H11 H3 115.9(27) 2_435 2_435 2_435 no H11 H11 C9 129.5(26) 2_435 2_435 2_435 no H11 H11 H8 106.0(25) 2_435 2_435 2_435 no H11 H11 N1 42.0(13) 2_435 2_435 2_435 no H11 H11 C5 70.5(17) 2_435 2_435 2_435 no C3 H11 H7 43.7 2_436 2_436 2_436 no C3 H11 H4 43.1(11) 2_436 2_436 2_436 no C3 H11 C2 69.1(10) 2_436 2_436 2_436 no C3 H11 H3 58.0(15) 2_436 2_436 2_436 no C3 H11 C9 119.4(15) 2_436 2_436 2_436 no C3 H11 H8 58.6(14) 2_436 2_436 2_436 no C3 H11 N1 98.3(14) 2_436 2_436 2_436 no C3 H11 C5 164.8(18) 2_436 2_436 2_436 no H7 H11 H4 84.6 2_436 2_436 2_436 no H7 H11 C2 91.9 2_436 2_436 2_436 no H7 H11 H3 64.8 2_436 2_436 2_436 no H7 H11 C9 92.6 2_436 2_436 2_436 no H7 H11 H8 43.1 2_436 2_436 2_436 no H7 H11 N1 113.4 2_436 2_436 2_436 no H7 H11 C5 143.4 2_436 2_436 2_436 no H4 H11 C2 72.3(14) 2_436 2_436 2_436 no H4 H11 H3 82.9(20) 2_436 2_436 2_436 no H4 H11 C9 147.2(17) 2_436 2_436 2_436 no H4 H11 H8 76.0(17) 2_436 2_436 2_436 no H4 H11 N1 66.4(13) 2_436 2_436 2_436 no H4 H11 C5 123.5(18) 2_436 2_436 2_436 no C2 H11 H3 29.7(13) . . . no C2 H11 C9 75.1(11) . . . no C2 H11 H8 126.8(17) . . . no C2 H11 N1 128.2(17) . . . no C2 H11 C5 117.3(14) . . . no H3 H11 C9 66.6(18) . . . no H3 H11 H8 105.6(20) . . . no H3 H11 N1 149.1(23) . . . no H3 H11 C5 134.6(20) . . . no C9 H11 H8 122.4(17) . . . no C9 H11 N1 141.9(16) . . . no C9 H11 C5 75.7(13) . . . no H8 H11 N1 71.4(13) 1_655 1_655 1_655 no H8 H11 C5 115.8(17) 1_655 1_655 1_655 no N1 H11 C5 66.8(9) 2_435 2_435 2_435 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag I H6 3.0073 . 1_465 no I H10 3.23(7) . 1_455 no I H9 3.31(8) . 2_345 no I C6 3.882(9) . 1_465 no O H1 2.43(5) . 1_554 no O H11 2.51(6) . 2_435 no O H4 2.58(6) . 1_554 no O H8 2.79(6) . 2_335 no O C1 3.257(6) . 2_335 no O C3 3.267(7) . 1_554 no O N1 3.39(2) . 2_335 no O C12 3.41(1) . 2_435 no O C8 3.427(13) . 2_335 no O O 3.43(2) . 2_335 no O C5 3.459(7) . 1_554 no O N2 3.760(8) . 2_335 no O C7 3.77(2) . 2_335 no O C2 3.791(5) . 1_554 no N1 C1 3.88(4) . 2_335 no N2 H8 2.95(6) . 2_335 no N2 H10 3.03(7) . 2_435 no N2 H11 3.13(5) . 2_435 no N2 C8 3.23(3) . 2_335 no N2 C11 3.63(3) . 2_435 no N2 C9 3.68(3) . 2_335 no N2 C12 3.71(3) . 2_435 no C1 H11 2.89(6) . 2_435 no C1 H8 3.18(6) . 2_335 no C1 C1 3.54(2) . 2_335 no C1 C8 3.60(2) . 2_335 no C1 C12 3.71(3) . 2_435 no C2 C3 3.712(13) . 2_336 no C2 C2 3.88(2) . 2_436 no C3 C5 3.782(12) . 2_336 no C3 C3 3.819(13) . 2_336 no C3 C12 3.85(4) . 2_436 no C4 H3 3.24(7) . 2_436 no C4 H2 3.25(7) . 2_336 no C4 C5 3.802(13) . 2_336 no C4 C5 3.84(1) . 2_436 no C5 C11 3.82(2) . 1_556 no C5 C12 3.87(2) . 1_556 no C6 H2 3.17(8) . 2_336 no C11 H4 3.30(5) . 1_554 no C12 H4 3.10(6) . 1_554 no C12 H1 3.28(6) . 2_436 no H1 H11 2.70(8) . 2_436 no H1 H8 2.89(7) . 2_336 no H2 H5 2.7575 . 2_336 no H5 H9 2.6118 . 1_545 no H7 H8 2.7029 . 2_336 no H9 H9 2.8(2) . 2_345 no H1 O 2.43(5) . 1_556 no H2 N1 2.70(7) . . no H3 N1 2.55(7) . . no H4 O 2.58(6) . 1_556 no H5 N2 2.6490 . . no H6 N2 2.6207 . . no H8 N1 2.63(6) . . no H8 O 2.79(6) . 2_335 no H11 O 2.51(6) . 2_435 no H11 N1 2.62(5) . . no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ data_6 _database_code_CSD 200189 _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 7.1729(5) _cell_length_b 14.506(2) _cell_length_c 11.384(1) _cell_angle_alpha 90 _cell_angle_beta 106.972(6) _cell_angle_gamma 90 _cell_volume 1132.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 2693 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 21.4 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' 1/2-x,1/2+y,1/2-z ' -x, -y, -z' 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description rectangle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.21 _exptl_crystal_density_diffrn 1.256 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 214.27 _chemical_formula_analytical ? _chemical_formula_sum 'C13 H14 N2 O ' _chemical_formula_moiety 'C13 H14 N2 O ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 456.00 _exptl_absorpt_coefficient_mu 0.052mm-1 _exptl_absorpt_correction_type none _exptl_special_details ; scan mode : 180 exposures \f = 1 \% ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.5608 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device KappaCCD _diffrn_measurement_method 'Data from \f = 1\%, \f scans' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 2693 _reflns_number_total 2693 _reflns_number_gt 1355 _reflns_threshold_expression I>2.50\s(I) _diffrn_reflns_av_R_equivalents 0.00000 _diffrn_reflns_av_sigmaI/netI 0.132 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.1 _diffrn_reflns_theta_max 21.4 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 52 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 56 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 8 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 4 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) 0.4753(2) 0.14928(12) 0.46210(13) 0.0774(5) 1.000 . Uani d ? N(1) 0.1547(2) 0.11322(10) 0.38379(13) 0.0436(5) 1.000 . Uani d ? N(2) 0.2836(2) 0.17269(11) 0.5868(2) 0.0528(6) 1.000 . Uani d ? C(1) 0.3151(2) 0.14604(13) 0.4793(2) 0.0485(7) 1.000 . Uani d ? C(2) -0.0287(2) 0.10971(12) 0.3968(2) 0.0452(6) 1.000 . Uani d ? C(3) -0.0544(2) 0.1387(1) 0.5025(2) 0.0514(7) 1.000 . Uani d ? C(4) 0.1067(3) 0.16978(13) 0.5982(2) 0.0498(7) 1.000 . Uani d ? C(5) -0.1903(3) 0.0728(2) 0.2934(2) 0.0658(7) 1.000 . Uani d ? C(6) 0.0826(3) 0.1993(2) 0.7181(2) 0.0728(8) 1.000 . Uani d ? C(7) 0.1892(2) 0.0890(2) 0.2674(2) 0.0476(7) 1.000 . Uani d ? C(8) 0.2648(2) 0.0028(2) 0.2549(2) 0.0539(7) 1.000 . Uani d ? C(9) 0.2935(2) -0.0214(2) 0.1408(2) 0.0529(7) 1.000 . Uani d ? C(10) 0.2464(3) 0.0425(2) 0.0484(2) 0.0654(8) 1.000 . Uani d ? C(11) 0.1727(3) 0.1276(2) 0.0611(2) 0.0703(9) 1.000 . Uani d ? C(12) 0.1425(3) 0.1507(2) 0.1723(2) 0.0583(7) 1.000 . Uani d ? C(13) 0.3665(3) -0.1153(2) 0.1229(2) 0.0819(9) 1.000 . Uani d ? H(1) -0.1756 0.1378 0.5161 0.082 1.000 . Uiso c ? H(2) -0.3109 0.0689 0.3172 0.082 1.000 . Uiso c ? H(3) -0.2149 0.1046 0.2185 0.082 1.000 . Uiso c ? H(4) -0.1671 0.0175 0.2691 0.082 1.000 . Uiso c ? H(5) -0.0049 0.1636 0.7458 0.082 1.000 . Uiso c ? H(6) 0.2112 0.2199 0.7798 0.082 1.000 . Uiso c ? H(7) 0.0008 0.2551 0.7057 0.082 1.000 . Uiso c ? H(8) 0.3114 -0.0335 0.3245 0.082 1.000 . Uiso c ? H(9) 0.2670 0.0298 -0.0347 0.082 1.000 . Uiso c ? H(10) 0.1415 0.1671 -0.0185 0.082 1.000 . Uiso c ? H(11) 0.0850 0.2141 0.1886 0.082 1.000 . Uiso c ? H(12) 0.4578 -0.1404 0.2059 0.082 1.000 . Uiso c ? H(13) 0.2647 -0.1612 0.1070 0.082 1.000 . Uiso c ? H(14) 0.4336 -0.1183 0.0509 0.082 1.000 . Uiso c ? 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 O(1) 0.0361(8) 0.1178(13) 0.0815(11) -0.0152(7) 0.0222(7) -0.0252(9) N(1) 0.0292(9) 0.0543(11) 0.0483(10) -0.0048(6) 0.0131(7) -0.0048(8) N(2) 0.0407(9) 0.0664(12) 0.0512(11) -0.0046(7) 0.0133(8) -0.0088(9) C(1) 0.0336(12) 0.057(1) 0.056(1) -0.0040(9) 0.0154(10) 0.0001(11) C(2) 0.0357(11) 0.0471(13) 0.054(1) -0.0031(8) 0.0142(9) -0.0007(10) C(3) 0.0325(10) 0.063(2) 0.061(1) -0.0026(9) 0.0173(10) -0.0050(12) C(4) 0.0479(12) 0.050(1) 0.055(1) 0.0006(9) 0.0200(10) -0.0008(10) C(5) 0.0415(11) 0.087(2) 0.067(1) -0.0105(10) 0.0132(10) -0.0167(13) C(6) 0.0616(13) 0.095(2) 0.069(2) -0.0065(11) 0.0311(11) -0.022(1) C(7) 0.0351(10) 0.055(2) 0.055(2) -0.0072(9) 0.0167(9) -0.0099(13) C(8) 0.0417(11) 0.062(2) 0.059(1) -0.0094(10) 0.0169(10) -0.0017(12) C(9) 0.0413(10) 0.052(2) 0.064(2) -0.0059(9) 0.0126(10) -0.0151(13) C(10) 0.0632(13) 0.079(2) 0.057(2) -0.0080(12) 0.0211(11) 0.004(1) C(11) 0.072(2) 0.076(2) 0.061(2) -0.0091(13) 0.0165(12) 0.000(1) C(12) 0.0539(12) 0.068(2) 0.051(2) -0.0057(10) 0.0126(10) -0.0025(13) C(13) 0.076(2) 0.085(2) 0.086(2) 0.0075(13) 0.0252(13) -0.011(1) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1355 _refine_ls_number_parameters 145 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0698 _refine_ls_R_factor_gt 0.0700 _refine_ls_wR_factor_all 0.0660 _refine_ls_wR_factor_ref 0.0660 _refine_ls_goodness_of_fit_all 2.008 _refine_ls_goodness_of_fit_ref 2.000 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.28 _refine_diff_density_max 0.27 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.222(3) . . ? O1 N1 2.272(2) . . ? O1 N2 2.272(3) . . ? O1 H1 2.40 . . no O1 C7 2.689(3) . . ? O1 H2 2.81 . . no O1 H10 2.90 . . no O1 H8 2.98 . . no O1 H8 3.13 . . no O1 H11 3.16 . . no O1 C8 3.206(4) . . ? O1 H13 3.22 . . no O1 C3 3.272(3) . . ? O1 H7 3.28 . . no O1 C4 3.446(3) . . ? O1 C12 3.462(4) . . ? O1 C2 3.519(3) . . ? O1 C11 3.581(5) . . ? O1 H6 3.58 . . no O1 H11 3.65 . . no O1 C5 3.655(3) . . ? O1 H12 3.67 . . no O1 H5 3.70 . . no O1 C12 3.729(4) . . ? O1 C6 3.793(4) . . ? O1 C2 3.883(3) . . ? O1 C8 3.900(4) . . ? N1 C2 1.368(3) . . ? N1 C1 1.415(3) . . ? N1 C7 1.460(3) . . ? N1 C3 2.323(3) . . ? N1 N2 2.386(3) . . ? N1 C12 2.445(4) . . ? N1 C8 2.453(4) . . ? N1 C5 2.458(3) . . ? N1 H11 2.58 . . no N1 H8 2.59 . . no N1 H4 2.68 . . no N1 C4 2.691(4) . . ? N1 H3 2.77 . . no N1 H1 3.18 . . no N1 H2 3.27 . . no N1 H13 3.32 . . no N1 C11 3.719(4) . . ? N1 H12 3.74 . . no N1 C9 3.750(4) . . ? N1 H1 3.80 . . no N1 H6 3.90 . . no N2 C4 1.313(3) . . ? N2 C1 1.364(3) . . ? N2 C3 2.384(3) . . ? N2 C6 2.391(4) . . ? N2 H6 2.50 . . no N2 H12 2.58 . . no N2 H11 2.69 . . no N2 C2 2.775(3) . . ? N2 H7 3.00 . . no N2 H5 3.12 . . no N2 H1 3.19 . . no N2 H13 3.22 . . no N2 H4 3.43 . . no N2 H8 3.44 . . no N2 H14 3.56 . . no N2 C12 3.560(4) . . ? N2 H3 3.56 . . no N2 C13 3.615(4) . . ? N2 H2 3.66 . . no N2 C7 3.703(4) . . ? N2 C13 3.849(4) . . ? N2 H10 3.90 . . no C1 C4 2.317(4) . . ? C1 C2 2.427(3) . . ? C1 C7 2.459(4) . . ? C1 C3 2.741(4) . . ? C1 H13 2.96 . . no C1 H8 3.14 . . no C1 C8 3.230(4) . . ? C1 H11 3.29 . . no C1 C12 3.350(5) . . ? C1 H8 3.37 . . no C1 H11 3.39 . . no C1 H12 3.48 . . no C1 H1 3.56 . . no C1 H10 3.58 . . no C1 C6 3.662(4) . . ? C1 H1 3.67 . . no C1 C13 3.761(5) . . ? C1 C5 3.778(4) . . ? C1 H14 3.83 . . no C1 H2 3.84 . . no C1 H6 3.86 . . no C1 H2 3.89 . . no C2 C3 1.337(3) . . ? C2 C5 1.490(4) . . ? C2 H1 1.99 . . no C2 H4 2.01 . . no C2 H2 2.05 . . no C2 H3 2.08 . . no C2 C4 2.379(4) . . ? C2 C7 2.460(4) . . ? C2 H11 3.12 . . no C2 H6 3.15 . . no C2 C12 3.199(5) . . ? C2 C8 3.382(4) . . ? C2 H8 3.48 . . no C2 C6 3.741(4) . . ? C2 C3 3.775(4) . . ? C2 H13 3.83 . . no C2 H12 3.89 . . no C2 H1 3.89 . . no C2 C2 3.905(5) . . ? C3 H1 0.93 . . no C3 C4 1.411(4) . . ? C3 C5 2.486(4) . . ? C3 C6 2.520(4) . . ? C3 H2 2.57 . . no C3 H5 2.71 . . no C3 H7 2.80 . . no C3 H4 3.09 . . no C3 H3 3.14 . . no C3 H6 3.31 . . no C3 H6 3.39 . . no C3 H8 3.42 . . no C3 H4 3.46 . . no C3 H10 3.53 . . no C3 C7 3.670(4) . . ? C3 H14 3.72 . . no C4 C6 1.487(4) . . ? C4 H1 2.02 . . no C4 H7 2.04 . . no C4 H5 2.06 . . no C4 H6 2.11 . . no C4 H4 3.08 . . no C4 H12 3.29 . . no C4 H14 3.48 . . no C4 H3 3.63 . . no C4 H13 3.68 . . no C4 H11 3.69 . . no C4 C5 3.719(4) . . ? C4 H2 3.77 . . no C4 C5 3.774(4) . . ? C4 H8 3.90 . . no C5 H4 0.88 . . no C5 H3 0.94 . . no C5 H2 0.98 . . no C5 H1 2.68 . . no C5 C7 2.833(3) . . ? C5 H6 3.08 . . no C5 H9 3.20 . . no C5 C12 3.287(4) . . ? C5 H7 3.29 . . no C5 H11 3.30 . . no C5 C8 3.566(4) . . ? C5 C6 3.675(5) . . ? C5 H5 3.78 . . no C5 H8 3.84 . . no C5 C9 3.852(3) . . ? C5 H14 3.85 . . no C6 H5 0.94 . . no C6 H7 0.99 . . no C6 H6 1.03 . . no C6 H1 2.65 . . no C6 H10 2.94 . . no C6 H3 3.19 . . no C6 H4 3.20 . . no C6 H12 3.27 . . no C6 H2 3.56 . . no C6 H8 3.63 . . no C6 H13 3.66 . . no C6 H9 3.68 . . no C6 H11 3.71 . . no C6 C12 3.743(4) . . ? C6 H14 3.87 . . no C6 C11 3.884(5) . . ? C6 C11 3.908(5) . . ? C6 C8 3.917(4) . . ? C7 C12 1.369(4) . . ? C7 C8 1.387(4) . . ? C7 H8 2.01 . . no C7 H11 2.06 . . no C7 C11 2.383(4) . . ? C7 C9 2.415(4) . . ? C7 C10 2.727(4) . . ? C7 H4 2.76 . . no C7 H3 2.80 . . no C7 H10 3.37 . . no C7 H7 3.39 . . no C7 H2 3.48 . . no C7 H9 3.74 . . no C7 C13 3.786(5) . . ? C7 H2 3.80 . . no C7 H13 3.87 . . no C7 H5 3.88 . . no C8 H8 0.93 . . no C8 C9 1.418(4) . . ? C8 C10 2.386(4) . . ? C8 C12 2.404(5) . . ? C8 C13 2.523(5) . . ? C8 H12 2.64 . . no C8 C11 2.780(4) . . ? C8 H13 2.91 . . no C8 H5 3.05 . . no C8 H2 3.07 . . no C8 H4 3.16 . . no C8 H9 3.33 . . no C8 H11 3.33 . . no C8 H14 3.40 . . no C8 H1 3.51 . . no C8 H3 3.65 . . no C8 H10 3.81 . . no C9 C10 1.367(4) . . ? C9 C13 1.495(4) . . ? C9 H13 2.06 . . no C9 H8 2.07 . . no C9 H9 2.09 . . no C9 H12 2.10 . . no C9 H14 2.15 . . no C9 C11 2.405(5) . . ? C9 C12 2.786(4) . . ? C9 H2 3.24 . . no C9 H10 3.29 . . no C9 H5 3.43 . . no C9 H10 3.69 . . no C9 H9 3.69 . . no C9 H4 3.76 . . no C9 C11 3.788(4) . . ? C9 H11 3.83 . . no C9 H3 3.84 . . no C9 H9 3.85 . . no C9 C10 3.855(4) . . ? C9 H14 3.90 . . no C10 H9 1.02 . . no C10 C11 1.367(5) . . ? C10 H10 2.02 . . no C10 C12 2.371(5) . . ? C10 C13 2.505(5) . . ? C10 H14 2.69 . . no C10 H13 3.02 . . no C10 H14 3.04 . . no C10 H8 3.23 . . no C10 H12 3.31 . . no C10 H11 3.34 . . no C10 H4 3.60 . . no C10 C10 3.599(5) . . ? C10 H7 3.64 . . no C10 H3 3.67 . . no C10 H9 3.69 . . no C10 H2 3.73 . . no C10 H9 3.79 . . no C10 C11 3.806(4) . . ? C10 H5 3.82 . . no C10 H3 3.89 . . no C11 H10 1.04 . . no C11 C12 1.386(4) . . ? C11 H9 2.02 . . no C11 H11 2.15 . . no C11 H7 2.98 . . no C11 H13 3.20 . . no C11 H14 3.42 . . no C11 H5 3.48 . . no C11 H6 3.56 . . no C11 H1 3.66 . . no C11 H8 3.70 . . no C11 H3 3.74 . . no C11 C13 3.778(5) . . ? C11 C13 3.827(4) . . ? C11 H9 3.83 . . no C12 H11 1.05 . . no C12 H10 2.18 . . no C12 H7 2.84 . . no C12 H3 2.84 . . no C12 H8 3.22 . . no C12 H9 3.26 . . no C12 H4 3.36 . . no C12 H12 3.49 . . no C12 H5 3.62 . . no C12 H13 3.64 . . no C12 H13 3.64 . . no C12 H9 3.91 . . no C13 H13 0.97 . . no C13 H12 1.04 . . no C13 H14 1.07 . . no C13 H8 2.71 . . no C13 H9 2.72 . . no C13 H11 3.23 . . no C13 H6 3.28 . . no C13 H9 3.32 . . no C13 H5 3.42 . . no C13 H10 3.57 . . no C13 H3 3.72 . . no C13 H2 3.79 . . no C13 H4 3.80 . . no H1 H2 2.41 . . no H1 H5 2.57 . . no H1 H8 2.75 . . no H1 H7 2.75 . . no H1 H10 3.10 . . no H1 H6 3.30 . . no H1 H4 3.32 . . no H1 H3 3.35 . . no H1 H6 3.64 . . no H1 H11 3.66 . . no H1 H4 3.69 . . no H2 H4 1.50 . . no H2 H3 1.57 . . no H2 H7 2.99 . . no H2 H6 3.10 . . no H2 H8 3.11 . . no H2 H12 3.51 . . no H2 H9 3.62 . . no H3 H4 1.39 . . no H3 H6 2.73 . . no H3 H11 2.77 . . no H3 H9 2.80 . . no H3 H7 2.85 . . no H3 H14 3.02 . . no H3 H13 3.71 . . no H4 H9 2.64 . . no H4 H5 2.93 . . no H4 H8 3.39 . . no H4 H12 3.45 . . no H4 H6 3.49 . . no H4 H11 3.63 . . no H4 H14 3.75 . . no H4 H14 3.87 . . no H4 H6 3.92 . . no H5 H7 1.41 . . no H5 H6 1.69 . . no H5 H10 2.58 . . no H5 H8 2.83 . . no H5 H13 2.85 . . no H5 H9 3.31 . . no H5 H11 3.33 . . no H5 H12 3.47 . . no H5 H12 3.82 . . no H6 H7 1.58 . . no H6 H12 2.60 . . no H6 H10 2.60 . . no H6 H14 3.08 . . no H6 H11 3.29 . . no H6 H9 3.42 . . no H6 H13 3.70 . . no H7 H11 2.97 . . no H7 H10 3.25 . . no H7 H10 3.26 . . no H7 H13 3.52 . . no H7 H14 3.60 . . no H7 H8 3.88 . . no H8 H12 2.48 . . no H8 H13 3.03 . . no H8 H14 3.68 . . no H8 H11 3.75 . . no H9 H10 2.22 . . no H9 H14 2.51 . . no H9 H14 2.55 . . no H9 H13 3.21 . . no H9 H9 3.32 . . no H9 H12 3.54 . . no H9 H12 3.64 . . no H10 H11 2.60 . . no H10 H13 2.79 . . no H10 H14 3.25 . . no H11 H12 2.49 . . no H11 H13 2.90 . . no H11 H13 3.64 . . no H11 H14 3.87 . . no H12 H13 1.54 . . no H12 H14 1.75 . . no H13 H14 1.65 . . no H14 H14 3.83 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 N1 33.1(2) . . . ? C1 O1 N2 30.3(2) . . . ? C1 O1 H1 156.2 . . . no C1 O1 C7 65.9(2) . . . ? C1 O1 H2 141.0 . . . no C1 O1 H10 114.1 . . . no C1 O1 H8 97.5 . . . no C1 O1 H8 79.3 . . . no C1 O1 H11 85.2 . . . no C1 O1 C8 80.2(2) . . . ? C1 O1 H13 67.1 . . . no C1 O1 C3 162.8(2) . . . ? C1 O1 H7 117.2 . . . no C1 O1 C4 18.2(2) . . . ? C1 O1 C12 74.5(2) . . . ? C1 O1 C2 21.7(2) . . . ? C1 O1 C11 106.8(2) . . . ? C1 O1 H6 137.6 . . . no C1 O1 H11 67.9 . . . no C1 O1 C5 149.8(2) . . . ? C1 O1 H12 71.4 . . . no C1 O1 H5 110.8 . . . no C1 O1 C12 93.9(2) . . . ? C1 O1 C6 122.7(2) . . . ? C1 O1 C2 169.1(2) . . . ? C1 O1 C8 95.2(2) . . . ? N1 O1 N2 63.35(9) . . . ? N1 O1 H1 160.8 . . . no N1 O1 C7 32.88(8) . . . ? N1 O1 H2 109.7 . . . no N1 O1 H10 126.0 . . . no N1 O1 H8 114.2 . . . no N1 O1 H8 54.5 . . . no N1 O1 H11 116.5 . . . no N1 O1 C8 49.70(8) . . . ? N1 O1 H13 72.1 . . . no N1 O1 C3 158.17(12) . . . ? N1 O1 H7 93.5 . . . no N1 O1 C4 51.29(8) . . . ? N1 O1 C12 44.77(8) . . . ? N1 O1 C2 11.36(7) . . . ? N1 O1 C11 126.41(10) . . . ? N1 O1 H6 119.3 . . . no N1 O1 H11 44.6 . . . no N1 O1 C5 117.92(10) . . . ? N1 O1 H12 102.1 . . . no N1 O1 H5 98.0 . . . no N1 O1 C12 122.02(10) . . . ? N1 O1 C6 104.15(10) . . . ? N1 O1 C2 140.34(10) . . . ? N1 O1 C8 112.27(10) . . . ? N2 O1 H1 128.8 . . . no N2 O1 C7 96.20(10) . . . ? N2 O1 H2 164.1 . . . no N2 O1 H10 97.2 . . . no N2 O1 H8 80.5 . . . no N2 O1 H8 103.4 . . . no N2 O1 H11 56.6 . . . no N2 O1 C8 108.52(9) . . . ? N2 O1 H13 69.3 . . . no N2 O1 C3 134.94(10) . . . ? N2 O1 H7 133.9 . . . no N2 O1 C4 12.08(7) . . . ? N2 O1 C12 102.70(9) . . . ? N2 O1 C2 52.00(8) . . . ? N2 O1 C11 85.64(10) . . . ? N2 O1 H6 139.2 . . . no N2 O1 H11 92.4 . . . no N2 O1 C5 169.54(12) . . . ? N2 O1 H12 44.2 . . . no N2 O1 H5 117.0 . . . no N2 O1 C12 67.84(9) . . . ? N2 O1 C6 131.32(12) . . . ? N2 O1 C2 153.78(9) . . . ? N2 O1 C8 78.41(9) . . . ? H1 O1 C7 132.5 1_655 1_655 1_655 no H1 O1 H2 54.2 1_655 1_655 1_655 no H1 O1 H10 70.7 1_655 1_655 1_655 no H1 O1 H8 60.3 1_655 1_655 1_655 no H1 O1 H8 106.3 1_655 1_655 1_655 no H1 O1 H11 80.9 1_655 1_655 1_655 no H1 O1 C8 112.0 1_655 1_655 1_655 no H1 O1 H13 124.4 1_655 1_655 1_655 no H1 O1 C3 6.6 1_655 1_655 1_655 no H1 O1 H7 86.1 1_655 1_655 1_655 no H1 O1 C4 140.3 1_655 1_655 1_655 no H1 O1 C12 128.4 1_655 1_655 1_655 no H1 O1 C2 166.4 1_655 1_655 1_655 no H1 O1 C11 72.3 1_655 1_655 1_655 no H1 O1 H6 63.4 1_655 1_655 1_655 no H1 O1 H11 135.9 1_655 1_655 1_655 no H1 O1 C5 47.1 1_655 1_655 1_655 no H1 O1 H12 85.5 1_655 1_655 1_655 no H1 O1 H5 89.0 1_655 1_655 1_655 no H1 O1 C12 76.9 1_655 1_655 1_655 no H1 O1 C6 79.0 1_655 1_655 1_655 no H1 O1 C2 25.1 1_655 1_655 1_655 no H1 O1 C8 62.5 1_655 1_655 1_655 no C7 O1 H2 78.3 . . . no C7 O1 H10 124.0 . . . no C7 O1 H8 125.1 . . . no C7 O1 H8 39.4 . . . no C7 O1 H11 145.4 . . . no C7 O1 C8 25.33(8) . . . ? C7 O1 H13 81.4 . . . no C7 O1 C3 127.44(10) . . . ? C7 O1 H7 68.4 . . . no C7 O1 C4 84.13(9) . . . ? C7 O1 C12 21.34(8) . . . ? C7 O1 C2 44.21(8) . . . ? C7 O1 C11 133.60(12) . . . ? C7 O1 H6 94.0 . . . no C7 O1 H11 33.9 . . . no C7 O1 C5 85.88(9) . . . ? C7 O1 H12 132.5 . . . no C7 O1 H5 81.8 . . . no C7 O1 C12 143.79(11) . . . ? C7 O1 C6 81.59(9) . . . ? C7 O1 C2 108.39(9) . . . ? C7 O1 C8 124.25(10) . . . ? H2 O1 H10 98.2 1_655 1_655 1_655 no H2 O1 H8 90.4 1_655 1_655 1_655 no H2 O1 H8 62.9 1_655 1_655 1_655 no H2 O1 H11 133.6 1_655 1_655 1_655 no H2 O1 C8 60.9 1_655 1_655 1_655 no H2 O1 H13 123.7 1_655 1_655 1_655 no H2 O1 C3 49.2 1_655 1_655 1_655 no H2 O1 H7 58.2 1_655 1_655 1_655 no H2 O1 C4 157.1 1_655 1_655 1_655 no H2 O1 C12 77.6 1_655 1_655 1_655 no H2 O1 C2 120.7 1_655 1_655 1_655 no H2 O1 C11 109.0 1_655 1_655 1_655 no H2 O1 H6 56.6 1_655 1_655 1_655 no H2 O1 H11 91.2 1_655 1_655 1_655 no H2 O1 C5 9.0 1_655 1_655 1_655 no H2 O1 H12 131.3 1_655 1_655 1_655 no H2 O1 H5 77.3 1_655 1_655 1_655 no H2 O1 C12 124.8 1_655 1_655 1_655 no H2 O1 C6 63.2 1_655 1_655 1_655 no H2 O1 C2 30.6 1_655 1_655 1_655 no H2 O1 C8 92.2 1_655 1_655 1_655 no H10 O1 H8 110.7 4 4 4 no H10 O1 H8 154.5 4 4 4 no H10 O1 H11 50.5 4 4 4 no H10 O1 C8 139.4 4 4 4 no H10 O1 H13 54.0 4 4 4 no H10 O1 C3 69.4 4 4 4 no H10 O1 H7 63.4 4 4 4 no H10 O1 C4 103.8 4 4 4 no H10 O1 C12 102.7 4 4 4 no H10 O1 C2 122.7 4 4 4 no H10 O1 C11 14.0 4 4 4 no H10 O1 H6 45.9 4 4 4 no H10 O1 H11 91.4 4 4 4 no H10 O1 C5 90.0 4 4 4 no H10 O1 H12 91.5 4 4 4 no H10 O1 H5 44.0 4 4 4 no H10 O1 C12 35.8 4 4 4 no H10 O1 C6 50.0 4 4 4 no H10 O1 C2 76.8 4 4 4 no H10 O1 C8 111.7 4 4 4 no H8 O1 H8 87.6 3_656 3_656 3_656 no H8 O1 H11 75.1 3_656 3_656 3_656 no H8 O1 C8 104.2 3_656 3_656 3_656 no H8 O1 H13 142.3 3_656 3_656 3_656 no H8 O1 C3 66.2 3_656 3_656 3_656 no H8 O1 H7 144.4 3_656 3_656 3_656 no H8 O1 C4 87.7 3_656 3_656 3_656 no H8 O1 C12 145.8 3_656 3_656 3_656 no H8 O1 C2 109.3 3_656 3_656 3_656 no H8 O1 C11 101.0 3_656 3_656 3_656 no H8 O1 H6 123.6 3_656 3_656 3_656 no H8 O1 H11 157.4 3_656 3_656 3_656 no H8 O1 C5 89.9 3_656 3_656 3_656 no H8 O1 H12 42.2 3_656 3_656 3_656 no H8 O1 H5 147.8 3_656 3_656 3_656 no H8 O1 C12 85.6 3_656 3_656 3_656 no H8 O1 C6 139.2 3_656 3_656 3_656 no H8 O1 C2 78.0 3_656 3_656 3_656 no H8 O1 C8 2.3 3_656 3_656 3_656 no H8 O1 H11 155.0 . . . no H8 O1 C8 16.8 . . . no H8 O1 H13 120.4 . . . no H8 O1 C3 104.6 . . . no H8 O1 H7 91.3 . . . no H8 O1 C4 94.2 . . . no H8 O1 C12 58.3 . . . no H8 O1 C2 62.8 . . . no H8 O1 C11 168.5 . . . no H8 O1 H6 109.3 . . . no H8 O1 H11 73.1 . . . no H8 O1 C5 71.8 . . . no H8 O1 H12 113.7 . . . no H8 O1 H5 111.8 . . . no H8 O1 C12 169.7 . . . no H8 O1 C6 104.5 . . . no H8 O1 C2 90.6 . . . no H8 O1 C8 87.3 . . . no H11 O1 C8 165.1 4 4 4 no H11 O1 H13 69.6 4 4 4 no H11 O1 C3 85.1 4 4 4 no H11 O1 H7 113.2 4 4 4 no H11 O1 C4 67.7 4 4 4 no H11 O1 C12 135.3 4 4 4 no H11 O1 C2 105.7 4 4 4 no H11 O1 C11 36.5 4 4 4 no H11 O1 H6 95.3 4 4 4 no H11 O1 H11 118.7 4 4 4 no H11 O1 C5 125.0 4 4 4 no H11 O1 H12 42.0 4 4 4 no H11 O1 H5 92.0 4 4 4 no H11 O1 C12 14.7 4 4 4 no H11 O1 C6 100.3 4 4 4 no H11 O1 C2 103.0 4 4 4 no H11 O1 C8 74.7 4 4 4 no C8 O1 H13 106.4 . . . no C8 O1 C3 108.49(9) . . . ? C8 O1 H7 76.3 . . . no C8 O1 C4 97.45(8) . . . ? C8 O1 C12 42.04(8) . . . ? C8 O1 C2 60.15(7) . . . ? C8 O1 C11 152.72(11) . . . ? C8 O1 H6 97.2 . . . no C8 O1 H11 57.6 . . . no C8 O1 C5 69.67(8) . . . ? C8 O1 H12 128.8 . . . no C8 O1 H5 95.6 . . . no C8 O1 C12 169.08(10) . . . ? C8 O1 C6 89.88(9) . . . ? C8 O1 C2 91.28(8) . . . ? C8 O1 C8 103.98(8) . . . ? H13 O1 C3 122.0 2 2 2 no H13 O1 H7 65.6 2 2 2 no H13 O1 C4 67.1 2 2 2 no H13 O1 C12 65.9 2 2 2 no H13 O1 C2 69.2 2 2 2 no H13 O1 C11 55.8 2 2 2 no H13 O1 H6 73.4 2 2 2 no H13 O1 H11 49.4 2 2 2 no H13 O1 C5 121.1 2 2 2 no H13 O1 H12 100.5 2 2 2 no H13 O1 H5 48.0 2 2 2 no H13 O1 C12 62.7 2 2 2 no H13 O1 C6 62.2 2 2 2 no H13 O1 C2 122.3 2 2 2 no H13 O1 C8 141.1 2 2 2 no C3 O1 H7 79.8 1_655 1_655 1_655 no C3 O1 C4 146.68(9) 1_655 1_655 1_655 ? C3 O1 C12 122.00(9) 1_655 1_655 1_655 ? C3 O1 C2 167.26(11) 1_655 1_655 1_655 ? C3 O1 C11 72.64(8) 1_655 1_655 1_655 ? C3 O1 H6 57.6 1_655 1_655 1_655 no C3 O1 H11 129.4 1_655 1_655 1_655 no C3 O1 C5 41.59(7) 1_655 1_655 1_655 ? C3 O1 H12 92.0 1_655 1_655 1_655 no C3 O1 H5 83.7 1_655 1_655 1_655 no C3 O1 C12 79.69(8) 1_655 1_655 1_655 ? C3 O1 C6 73.08(8) 1_655 1_655 1_655 ? C3 O1 C2 19.20(6) 1_655 1_655 1_655 ? C3 O1 C8 68.45(7) 1_655 1_655 1_655 ? H7 O1 C4 127.8 4_554 4_554 4_554 no H7 O1 C12 49.6 4_554 4_554 4_554 no H7 O1 C2 101.6 4_554 4_554 4_554 no H7 O1 C11 77.2 4_554 4_554 4_554 no H7 O1 H6 26.2 4_554 4_554 4_554 no H7 O1 H11 50.3 4_554 4_554 4_554 no H7 O1 C5 56.3 4_554 4_554 4_554 no H7 O1 H12 154.9 4_554 4_554 4_554 no H7 O1 H5 22.3 4_554 4_554 4_554 no H7 O1 C12 98.7 4_554 4_554 4_554 no H7 O1 C6 13.8 4_554 4_554 4_554 no H7 O1 C2 66.5 4_554 4_554 4_554 no H7 O1 C8 146.7 4_554 4_554 4_554 no C4 O1 C12 91.26(8) . . . ? C4 O1 C2 39.93(7) . . . ? C4 O1 C11 93.73(9) . . . ? C4 O1 H6 140.3 . . . no C4 O1 H11 82.1 . . . no C4 O1 C5 165.89(10) . . . ? C4 O1 H12 55.0 . . . no C4 O1 H5 114.8 . . . no C4 O1 C12 77.85(8) . . . ? C4 O1 C6 128.74(9) . . . ? C4 O1 C2 164.77(9) . . . ? C4 O1 C8 85.52(8) . . . ? C12 O1 C2 54.53(7) . . . ? C12 O1 C11 113.18(10) . . . ? C12 O1 H6 75.8 . . . no C12 O1 H11 16.6 . . . no C12 O1 C5 82.91(8) . . . ? C12 O1 H12 145.9 . . . no C12 O1 H5 60.7 . . . no C12 O1 C12 127.58(8) . . . ? C12 O1 C6 61.92(8) . . . ? C12 O1 C2 103.52(8) . . . ? C12 O1 C8 145.18(9) . . . ? C2 O1 C11 120.08(9) . . . ? C2 O1 H6 126.5 . . . no C2 O1 H11 51.5 . . . no C2 O1 C5 129.10(8) . . . ? C2 O1 H12 91.7 . . . no C2 O1 H5 102.5 . . . no C2 O1 C12 112.37(8) . . . ? C2 O1 C6 110.82(8) . . . ? C2 O1 C2 151.35(10) . . . ? C2 O1 C8 107.22(8) . . . ? C11 O1 H6 59.5 4 4 4 no C11 O1 H11 99.8 4 4 4 no C11 O1 C5 100.38(8) 4 4 4 ? C11 O1 H12 77.7 4 4 4 no C11 O1 H5 57.1 4 4 4 no C11 O1 C12 21.74(6) 4 4 4 ? C11 O1 C6 63.94(9) 4 4 4 ? C11 O1 C2 83.91(7) 4 4 4 ? C11 O1 C8 101.63(8) 4 4 4 ? H6 O1 H11 75.1 4_554 4_554 4_554 no H6 O1 C5 50.4 4_554 4_554 4_554 no H6 O1 H12 132.3 4_554 4_554 4_554 no H6 O1 H5 26.9 4_554 4_554 4_554 no H6 O1 C12 80.9 4_554 4_554 4_554 no H6 O1 C6 15.7 4_554 4_554 4_554 no H6 O1 C2 49.7 4_554 4_554 4_554 no H6 O1 C8 125.9 4_554 4_554 4_554 no H11 O1 C5 95.0 . . . no H11 O1 H12 136.4 . . . no H11 O1 H5 54.0 . . . no H11 O1 C12 111.7 . . . no H11 O1 C6 59.7 . . . no H11 O1 C2 113.1 . . . no H11 O1 C8 155.9 . . . no C5 O1 H12 128.4 1_655 1_655 1_655 no C5 O1 H5 73.4 1_655 1_655 1_655 no C5 O1 C12 115.84(8) 1_655 1_655 1_655 ? C5 O1 C6 59.10(8) 1_655 1_655 1_655 ? C5 O1 C2 22.54(6) 1_655 1_655 1_655 ? C5 O1 C8 91.93(8) 1_655 1_655 1_655 ? H12 O1 H5 133.9 3_656 3_656 3_656 no H12 O1 C12 56.3 3_656 3_656 3_656 no H12 O1 C6 141.4 3_656 3_656 3_656 no H12 O1 C2 109.9 3_656 3_656 3_656 no H12 O1 C8 40.7 3_656 3_656 3_656 no H5 O1 C12 77.8 4_554 4_554 4_554 no H5 O1 C6 14.3 4_554 4_554 4_554 no H5 O1 C2 76.4 4_554 4_554 4_554 no H5 O1 C8 149.7 4_554 4_554 4_554 no C12 O1 C6 85.60(9) 4 4 4 ? C12 O1 C2 95.55(7) 4 4 4 ? C12 O1 C8 85.60(8) 4 4 4 ? C6 O1 C2 63.41(6) 4_554 4_554 4_554 ? C6 O1 C8 141.48(8) 4_554 4_554 4_554 ? C2 O1 C8 80.26(7) 1_655 1_655 1_655 ? C2 N1 C1 121.4(2) . . . ? C2 N1 C7 120.9(2) . . . ? C2 N1 O1 149.5(2) . . . ? C2 N1 C3 30.41(13) . . . ? C2 N1 N2 91.2(2) . . . ? C2 N1 C12 110.9(2) . . . ? C2 N1 C8 121.9(2) . . . ? C2 N1 C5 32.2(1) . . . ? C2 N1 H11 99.4 . . . no C2 N1 H8 120.2 . . . no C2 N1 H4 46.8 . . . no C2 N1 C4 62.0(2) . . . ? C2 N1 H3 46.5 . . . no C2 N1 H1 22.8 . . . no C2 N1 H2 21.0 . . . no C2 N1 H13 101.4 . . . no C2 N1 C11 114.9(2) . . . ? C2 N1 H12 85.8 . . . no C2 N1 C9 122.1(2) . . . ? C2 N1 H1 83.5 . . . no C2 N1 H6 47.9 . . . no C1 N1 C7 117.6(2) . . . ? C1 N1 O1 28.12(13) . . . ? C1 N1 C3 91.0(2) . . . ? C1 N1 N2 30.21(13) . . . ? C1 N1 C12 118.0(2) . . . ? C1 N1 C8 110.4(2) . . . ? C1 N1 C5 153.6(2) . . . ? C1 N1 H11 112.3 . . . no C1 N1 H8 99.2 . . . no C1 N1 H4 159.9 . . . no C1 N1 C4 59.4(2) . . . ? C1 N1 H3 160.0 . . . no C1 N1 H1 98.6 . . . no C1 N1 H2 142.3 . . . no C1 N1 H13 63.2 . . . no C1 N1 C11 119.0(2) . . . ? C1 N1 H12 87.2 . . . no C1 N1 C9 114.3(2) . . . ? C1 N1 H1 98.0 . . . no C1 N1 H6 115.6 . . . no C7 N1 O1 89.49(13) . . . ? C7 N1 C3 151.1(2) . . . ? C7 N1 N2 147.7(1) . . . ? C7 N1 C12 29.1(1) . . . ? C7 N1 C8 29.7(1) . . . ? C7 N1 C5 88.82(13) . . . ? C7 N1 H11 52.9 . . . no C7 N1 H8 50.5 . . . no C7 N1 H4 77.5 . . . no C7 N1 C4 175.6(2) . . . ? C7 N1 H3 75.8 . . . no C7 N1 H1 143.6 . . . no C7 N1 H2 100.1 . . . no C7 N1 H13 101.0 . . . no C7 N1 C11 18.7(2) . . . ? C7 N1 H12 93.6 . . . no C7 N1 C9 18.8(1) . . . ? C7 N1 H1 92.3 . . . no C7 N1 H6 102.3 . . . no O1 N1 C3 119.12(12) . . . ? O1 N1 N2 58.33(8) . . . ? O1 N1 C12 94.38(10) . . . ? O1 N1 C8 85.38(10) . . . ? O1 N1 C5 178.31(13) . . . ? O1 N1 H11 97.3 . . . no O1 N1 H8 79.9 . . . no O1 N1 H4 159.8 . . . no O1 N1 C4 87.52(10) . . . ? O1 N1 H3 159.3 . . . no O1 N1 H1 126.7 . . . no O1 N1 H2 170.4 . . . no O1 N1 H13 67.3 . . . no O1 N1 C11 92.97(9) . . . ? O1 N1 H12 90.0 . . . no O1 N1 C9 87.32(8) . . . ? O1 N1 H1 99.0 . . . no O1 N1 H6 128.3 . . . no C3 N1 N2 60.81(10) . . . ? C3 N1 C12 133.95(13) . . . ? C3 N1 C8 145.78(13) . . . ? C3 N1 C5 62.57(10) . . . ? C3 N1 H11 114.5 . . . no C3 N1 H8 133.3 . . . no C3 N1 H4 75.8 . . . no C3 N1 C4 31.62(9) . . . ? C3 N1 H3 75.5 . . . no C3 N1 H1 7.6 . . . no C3 N1 H2 51.4 . . . no C3 N1 H13 87.8 . . . no C3 N1 C11 141.28(11) . . . ? C3 N1 H12 83.2 . . . no C3 N1 C9 150.16(11) . . . ? C3 N1 H1 87.3 . . . no C3 N1 H6 58.0 . . . no N2 N1 C12 139.97(12) . . . ? N2 N1 C8 135.57(11) . . . ? N2 N1 C5 123.36(11) . . . ? N2 N1 H11 123.4 . . . no N2 N1 H8 118.4 . . . no N2 N1 H4 133.9 . . . no N2 N1 C4 29.19(8) . . . ? N2 N1 H3 134.2 . . . no N2 N1 H1 68.4 . . . no N2 N1 H2 112.1 . . . no N2 N1 H13 66.3 . . . no N2 N1 C11 145.21(10) . . . ? N2 N1 H12 84.9 . . . no N2 N1 C9 142.34(9) . . . ? N2 N1 H1 94.9 . . . no N2 N1 H6 96.9 . . . no C12 N1 C8 58.78(11) . . . ? C12 N1 C5 84.18(11) . . . ? C12 N1 H11 23.8 . . . no C12 N1 H8 79.6 . . . no C12 N1 H4 81.8 . . . no C12 N1 C4 148.02(13) . . . ? C12 N1 H3 65.7 . . . no C12 N1 H1 128.7 . . . no C12 N1 H2 94.3 . . . no C12 N1 H13 76.6 . . . no C12 N1 C11 10.40(10) . . . ? C12 N1 H12 64.9 . . . no C12 N1 C9 47.96(10) . . . ? C12 N1 H1 119.7 . . . no C12 N1 H6 76.8 . . . no C8 N1 C5 93.11(11) . . . ? C8 N1 H11 82.6 . . . no C8 N1 H8 21.0 . . . no C8 N1 H4 75.7 . . . no C8 N1 C4 152.91(12) . . . ? C8 N1 H3 88.6 . . . no C8 N1 H1 140.5 . . . no C8 N1 H2 102.6 . . . no C8 N1 H13 125.4 . . . no C8 N1 C11 48.38(10) . . . ? C8 N1 H12 122.8 . . . no C8 N1 C9 10.83(8) . . . ? C8 N1 H1 64.1 . . . no C8 N1 H6 126.9 . . . no C5 N1 H11 81.8 . . . no C5 N1 H8 98.9 . . . no C5 N1 H4 19.1 . . . no C5 N1 C4 94.17(10) . . . ? C5 N1 H3 19.6 . . . no C5 N1 H1 55.0 . . . no C5 N1 H2 11.3 . . . no C5 N1 H13 113.2 . . . no C5 N1 C11 85.45(10) . . . ? C5 N1 H12 90.2 . . . no C5 N1 C9 91.06(10) . . . ? C5 N1 H1 81.0 . . . no C5 N1 H6 52.3 . . . no H11 N1 H8 103.4 . . . no H11 N1 H4 87.2 . . . no H11 N1 C4 124.3 . . . no H11 N1 H3 62.3 . . . no H11 N1 H1 111.1 . . . no H11 N1 H2 89.1 . . . no H11 N1 H13 57.1 . . . no H11 N1 C11 34.2 . . . no H11 N1 H12 41.6 . . . no H11 N1 C9 71.7 . . . no H11 N1 H1 141.3 . . . no H11 N1 H6 56.7 . . . no H8 N1 H4 79.9 . . . no H8 N1 C4 131.9 . . . no H8 N1 H3 100.9 . . . no H8 N1 H1 131.1 . . . no H8 N1 H2 105.7 . . . no H8 N1 H13 137.3 . . . no H8 N1 C11 69.2 . . . no H8 N1 H12 142.2 . . . no H8 N1 C9 31.8 . . . no H8 N1 H1 46.3 . . . no H8 N1 H6 144.1 . . . no H4 N1 C4 106.2 . . . no H4 N1 H3 29.5 . . . no H4 N1 H1 68.5 . . . no H4 N1 H2 27.0 . . . no H4 N1 H13 130.0 . . . no H4 N1 C11 79.7 . . . no H4 N1 H12 106.0 . . . no H4 N1 C9 75.4 . . . no H4 N1 H1 66.6 . . . no H4 N1 H6 70.4 . . . no C4 N1 H3 106.2 . . . no C4 N1 H1 39.2 . . . no C4 N1 H2 83.0 . . . no C4 N1 H13 74.8 . . . no C4 N1 C11 158.36(11) . . . ? C4 N1 H12 83.2 . . . no C4 N1 C9 163.68(11) . . . ? C4 N1 H1 91.4 . . . no C4 N1 H6 77.1 . . . no H3 N1 H1 68.2 . . . no H3 N1 H2 28.6 . . . no H3 N1 H13 100.9 . . . no H3 N1 C11 68.5 . . . no H3 N1 H12 76.7 . . . no H3 N1 C9 83.3 . . . no H3 N1 H1 96.1 . . . no H3 N1 H6 44.5 . . . no H1 N1 H2 43.8 . . . no H1 N1 H13 91.2 . . . no H1 N1 C11 135.1 . . . no H1 N1 H12 83.7 . . . no H1 N1 C9 143.5 . . . no H1 N1 H1 86.3 . . . no H1 N1 H6 54.5 . . . no H2 N1 H13 111.0 . . . no H2 N1 C11 96.3 . . . no H2 N1 H12 90.0 . . . no H2 N1 C9 101.5 . . . no H2 N1 H1 80.2 . . . no H2 N1 H6 50.4 . . . no H13 N1 C11 85.4 2 2 2 no H13 N1 H12 24.3 2 2 2 no H13 N1 C9 117.1 2 2 2 no H13 N1 H1 160.5 2 2 2 no H13 N1 H6 61.1 2 2 2 no C11 N1 H12 75.2 . . . no C11 N1 C9 37.56(8) . . . ? C11 N1 H1 109.9 . . . no C11 N1 H6 85.7 . . . no H12 N1 C9 112.3 2 2 2 no H12 N1 H1 169.3 2 2 2 no H12 N1 H6 39.8 2 2 2 no C9 N1 H1 74.2 . . . no C9 N1 H6 117.9 . . . no H1 N1 H6 130.0 3_556 3_556 3_556 no C4 N2 C1 119.9(2) . . . ? C4 N2 O1 146.7(2) . . . ? C4 N2 C3 30.1(2) . . . ? C4 N2 N1 88.4(2) . . . ? C4 N2 C6 33.6(2) . . . ? C4 N2 H6 57.7 . . . no C4 N2 H12 111.1 . . . no C4 N2 H11 130.9 . . . no C4 N2 C2 58.9(2) . . . ? C4 N2 H7 33.6 . . . no C4 N2 H5 28.2 . . . no C4 N2 H1 20.8 . . . no C4 N2 H13 100.3 . . . no C4 N2 H4 63.3 . . . no C4 N2 H8 135.2 . . . no C4 N2 H14 76.1 . . . no C4 N2 C12 129.7(2) . . . ? C4 N2 H3 82.6 . . . no C4 N2 C13 109.6(2) . . . ? C4 N2 H2 84.8 . . . no C4 N2 C7 100.5(2) . . . ? C4 N2 C13 89.1(2) . . . ? C4 N2 H10 142.3 . . . no C1 N2 O1 26.85(11) . . . ? C1 N2 C3 89.7(2) . . . ? C1 N2 N1 31.46(12) . . . ? C1 N2 C6 153.5(2) . . . ? C1 N2 H6 177.6 . . . no C1 N2 H12 120.4 . . . no C1 N2 H11 103.7 . . . no C1 N2 C2 61.0(1) . . . ? C1 N2 H7 146.1 . . . no C1 N2 H5 145.0 . . . no C1 N2 H1 99.1 . . . no C1 N2 H13 67.0 . . . no C1 N2 H4 109.1 . . . no C1 N2 H8 75.5 . . . no C1 N2 H14 90.7 . . . no C1 N2 C12 98.8(2) . . . ? C1 N2 H3 130.9 . . . no C1 N2 C13 120.2(2) . . . ? C1 N2 H2 89.3 . . . no C1 N2 C7 19.37(12) . . . ? C1 N2 C13 76.1(2) . . . ? C1 N2 H10 66.2 . . . no O1 N2 C3 116.59(13) . . . ? O1 N2 N1 58.32(8) . . . ? O1 N2 C6 179.3(2) . . . ? O1 N2 H6 155.5 . . . no O1 N2 H12 98.0 . . . no O1 N2 H11 78.7 . . . no O1 N2 C2 87.83(11) . . . ? O1 N2 H7 162.7 . . . no O1 N2 H5 168.4 . . . no O1 N2 H1 125.9 . . . no O1 N2 H13 69.3 . . . no O1 N2 H4 117.0 . . . no O1 N2 H8 58.8 . . . no O1 N2 H14 96.8 . . . no O1 N2 C12 75.93(9) . . . ? O1 N2 H3 118.1 . . . no O1 N2 C13 98.70(9) . . . ? O1 N2 H2 93.1 . . . no O1 N2 C7 46.21(7) . . . ? O1 N2 C13 80.94(10) . . . ? O1 N2 H10 47.5 . . . no C3 N2 N1 58.30(10) . . . ? C3 N2 C6 63.71(12) . . . ? C3 N2 H6 87.9 . . . no C3 N2 H12 134.8 . . . no C3 N2 H11 153.4 . . . no C3 N2 C2 28.78(8) . . . ? C3 N2 H7 61.4 . . . no C3 N2 H5 57.1 . . . no C3 N2 H1 9.3 . . . no C3 N2 H13 89.2 . . . no C3 N2 H4 70.5 . . . no C3 N2 H8 132.0 . . . no C3 N2 H14 74.7 . . . no C3 N2 C12 145.92(12) . . . ? C3 N2 H3 103.6 . . . no C3 N2 C13 132.32(12) . . . ? C3 N2 H2 83.2 . . . no C3 N2 C7 70.38(10) . . . ? C3 N2 C13 81.27(10) . . . ? C3 N2 H10 133.0 . . . no N1 N2 C6 122.00(11) . . . ? N1 N2 H6 146.1 . . . no N1 N2 H12 142.3 . . . no N1 N2 H11 132.3 . . . no N1 N2 C2 29.52(7) . . . ? N1 N2 H7 117.4 . . . no N1 N2 H5 114.3 . . . no N1 N2 H1 67.6 . . . no N1 N2 H13 70.9 . . . no N1 N2 H4 95.3 . . . no N1 N2 H8 97.3 . . . no N1 N2 H14 83.4 . . . no N1 N2 C12 124.73(11) . . . ? N1 N2 H3 133.5 . . . no N1 N2 C13 140.48(11) . . . ? N1 N2 H2 85.1 . . . no N1 N2 C7 12.15(6) . . . ? N1 N2 C13 74.27(9) . . . ? N1 N2 H10 91.2 . . . no C6 N2 H6 24.1 . . . no C6 N2 H12 82.0 . . . no C6 N2 H11 100.8 . . . no C6 N2 C2 92.48(11) . . . ? C6 N2 H7 16.7 . . . no C6 N2 H5 12.2 . . . no C6 N2 H1 54.4 . . . no C6 N2 H13 110.1 . . . no C6 N2 H4 63.6 . . . no C6 N2 H8 121.5 . . . no C6 N2 H14 82.6 . . . no C6 N2 C12 103.48(12) . . . ? C6 N2 H3 61.2 . . . no C6 N2 C13 81.38(11) . . . ? C6 N2 H2 87.5 . . . no C6 N2 C7 134.09(10) . . . ? C6 N2 C13 98.54(12) . . . ? C6 N2 H10 131.8 . . . no H6 N2 H12 61.6 . . . no H6 N2 H11 78.5 . . . no H6 N2 C2 116.6 . . . no H6 N2 H7 31.9 . . . no H6 N2 H5 32.7 . . . no H6 N2 H1 78.5 . . . no H6 N2 H13 113.0 . . . no H6 N2 H4 70.0 . . . no H6 N2 H8 106.1 . . . no H6 N2 H14 88.7 . . . no H6 N2 C12 83.2 . . . no H6 N2 H3 49.9 . . . no H6 N2 C13 61.7 . . . no H6 N2 H2 90.4 . . . no H6 N2 C7 158.2 . . . no H6 N2 C13 103.6 . . . no H6 N2 H10 115.6 . . . no H12 N2 H11 56.3 3_656 3_656 3_656 no H12 N2 C2 148.6 3_656 3_656 3_656 no H12 N2 H7 93.5 3_656 3_656 3_656 no H12 N2 H5 83.3 3_656 3_656 3_656 no H12 N2 H1 127.9 3_656 3_656 3_656 no H12 N2 H13 131.8 3_656 3_656 3_656 no H12 N2 H4 68.2 3_656 3_656 3_656 no H12 N2 H8 46.0 3_656 3_656 3_656 no H12 N2 H14 131.5 3_656 3_656 3_656 no H12 N2 C12 67.1 3_656 3_656 3_656 no H12 N2 H3 82.3 3_656 3_656 3_656 no H12 N2 C13 3.1 3_656 3_656 3_656 no H12 N2 H2 65.9 3_656 3_656 3_656 no H12 N2 C7 135.6 3_656 3_656 3_656 no H12 N2 C13 135.1 3_656 3_656 3_656 no H12 N2 H10 91.6 3_656 3_656 3_656 no H11 N2 C2 154.2 4 4 4 no H11 N2 H7 97.3 4 4 4 no H11 N2 H5 111.2 4 4 4 no H11 N2 H1 147.6 4 4 4 no H11 N2 H13 75.5 4 4 4 no H11 N2 H4 124.1 4 4 4 no H11 N2 H8 74.2 4 4 4 no H11 N2 H14 82.1 4 4 4 no H11 N2 C12 10.8 4 4 4 no H11 N2 H3 50.4 4 4 4 no H11 N2 C13 59.4 4 4 4 no H11 N2 H2 119.3 4 4 4 no H11 N2 C7 121.1 4 4 4 no H11 N2 C13 79.8 4 4 4 no H11 N2 H10 41.5 4 4 4 no C2 N2 H7 89.1 . . . no C2 N2 H5 85.2 . . . no C2 N2 H1 38.1 . . . no C2 N2 H13 79.1 . . . no C2 N2 H4 81.6 . . . no C2 N2 H8 117.1 . . . no C2 N2 H14 77.7 . . . no C2 N2 C12 143.59(11) . . . ? C2 N2 H3 122.0 . . . no C2 N2 C13 145.45(11) . . . ? C2 N2 H2 83.0 . . . no C2 N2 C7 41.62(8) . . . ? C2 N2 C13 76.33(9) . . . ? C2 N2 H10 114.2 . . . no H7 N2 H5 26.5 . . . no H7 N2 H1 52.6 . . . no H7 N2 H13 93.4 . . . no H7 N2 H4 79.3 . . . no H7 N2 H8 136.6 . . . no H7 N2 H14 65.9 . . . no H7 N2 C12 96.9 . . . no H7 N2 H3 50.7 . . . no H7 N2 C13 93.4 . . . no H7 N2 H2 103.4 . . . no H7 N2 C7 128.3 . . . no H7 N2 C13 81.8 . . . no H7 N2 H10 119.6 . . . no H5 N2 H1 48.0 . . . no H5 N2 H13 118.2 . . . no H5 N2 H4 52.8 . . . no H5 N2 H8 116.8 . . . no H5 N2 H14 90.7 . . . no H5 N2 C12 114.9 . . . no H5 N2 H3 73.5 . . . no H5 N2 C13 82.0 . . . no H5 N2 H2 76.9 . . . no H5 N2 C7 126.4 . . . no H5 N2 C13 106.3 . . . no H5 N2 H10 144.0 . . . no H1 N2 H13 92.8 . . . no H1 N2 H4 67.4 . . . no H1 N2 H8 134.5 . . . no H1 N2 H14 74.8 . . . no H1 N2 C12 142.5 . . . no H1 N2 H3 97.2 . . . no H1 N2 C13 125.7 . . . no H1 N2 H2 83.4 . . . no H1 N2 C7 79.7 . . . no H1 N2 C13 83.6 . . . no H1 N2 H10 137.7 . . . no H13 N2 H4 159.5 2 2 2 no H13 N2 H8 123.6 2 2 2 no H13 N2 H14 27.6 2 2 2 no H13 N2 C12 64.7 2 2 2 no H13 N2 H3 66.1 2 2 2 no H13 N2 C13 134.9 2 2 2 no H13 N2 H2 155.2 2 2 2 no H13 N2 C7 67.7 2 2 2 no H13 N2 C13 11.9 2 2 2 no H13 N2 H10 44.9 2 2 2 no H4 N2 H8 72.0 3_556 3_556 3_556 no H4 N2 H14 139.4 3_556 3_556 3_556 no H4 N2 C12 134.8 3_556 3_556 3_556 no H4 N2 H3 119.9 3_556 3_556 3_556 no H4 N2 C13 65.1 3_556 3_556 3_556 no H4 N2 H2 24.1 3_556 3_556 3_556 no H4 N2 C7 101.9 3_556 3_556 3_556 no H4 N2 C13 151.0 3_556 3_556 3_556 no H4 N2 H10 154.0 3_556 3_556 3_556 no H8 N2 H14 148.6 3_656 3_656 3_656 no H8 N2 C12 82.0 3_656 3_656 3_656 no H8 N2 H3 120.7 3_656 3_656 3_656 no H8 N2 C13 45.2 3_656 3_656 3_656 no H8 N2 H2 51.9 3_656 3_656 3_656 no H8 N2 C7 89.6 3_656 3_656 3_656 no H8 N2 C13 135.3 3_656 3_656 3_656 no H8 N2 H10 82.2 3_656 3_656 3_656 no H14 N2 C12 72.3 2 2 2 no H14 N2 H3 50.2 2 2 2 no H14 N2 C13 134.2 2 2 2 no H14 N2 H2 157.9 2 2 2 no H14 N2 C7 85.2 2 2 2 no H14 N2 C13 15.9 2 2 2 no H14 N2 H10 66.4 2 2 2 no C12 N2 H3 47.1 4 4 4 no C12 N2 C13 70.24(8) 4 4 4 ? C12 N2 H2 129.5 4 4 4 no C12 N2 C7 114.48(10) 4 4 4 ? C12 N2 C13 69.14(8) 4 4 4 ? C12 N2 H10 33.6 4 4 4 no H3 N2 C13 84.7 4 4 4 no H3 N2 H2 138.6 4 4 4 no H3 N2 C7 133.5 4 4 4 no H3 N2 C13 60.2 4 4 4 no H3 N2 H10 70.6 4 4 4 no C13 N2 H2 62.9 3_656 3_656 3_656 no C13 N2 C7 134.52(10) 3_656 3_656 3_656 ? C13 N2 C13 138.14(9) 3_656 3_656 3_656 ? C13 N2 H10 94.3 3_656 3_656 3_656 no H2 N2 C7 87.6 3_556 3_556 3_556 no H2 N2 C13 158.6 3_556 3_556 3_556 no H2 N2 H10 132.8 3_556 3_556 3_556 no C7 N2 C13 73.43(8) . . . ? C7 N2 H10 80.9 . . . no C13 N2 H10 54.8 2 2 2 no O1 C1 N2 122.9(2) . . . ? O1 C1 N1 118.8(3) . . . ? O1 C1 C4 152.3(2) . . . ? O1 C1 C2 147.5(2) . . . ? O1 C1 C7 87.1(2) . . . ? O1 C1 C3 176.5(2) . . . ? O1 C1 H13 90.6 . . . no O1 C1 H8 78.2 . . . no O1 C1 C8 78.0(2) . . . ? O1 C1 H11 73.1 . . . no O1 C1 C12 84.9(2) . . . ? O1 C1 H8 61.4 . . . no O1 C1 H11 92.6 . . . no O1 C1 H12 89.2 . . . no O1 C1 H1 15.8 . . . no O1 C1 H10 47.7 . . . no O1 C1 C6 139.8(2) . . . ? O1 C1 H1 177.5 . . . no O1 C1 C13 99.9(2) . . . ? O1 C1 C5 135.6(2) . . . ? O1 C1 H14 112.8 . . . no O1 C1 H2 27.4 . . . no O1 C1 H6 124.4 . . . no O1 C1 H2 107.3 . . . no N2 C1 N1 118.3(2) . . . ? N2 C1 C4 29.44(12) . . . ? N2 C1 C2 89.6(2) . . . ? N2 C1 C7 150.0(2) . . . ? N2 C1 C3 60.41(13) . . . ? N2 C1 H13 87.9 . . . no N2 C1 H8 139.7 . . . no N2 C1 C8 151.9(2) . . . ? N2 C1 H11 52.6 . . . no N2 C1 C12 145.4(2) . . . ? N2 C1 H8 81.4 . . . no N2 C1 H11 129.3 . . . no N2 C1 H12 39.9 . . . no N2 C1 H1 109.7 . . . no N2 C1 H10 93.3 . . . no N2 C1 C6 16.96(11) . . . ? N2 C1 H1 59.4 . . . no N2 C1 C13 83.3(2) . . . ? N2 C1 C5 101.5(1) . . . ? N2 C1 H14 68.4 . . . no N2 C1 H2 146.7 . . . no N2 C1 H6 1.6 . . . no N2 C1 H2 70.2 . . . no N1 C1 C4 88.9(2) . . . ? N1 C1 C2 28.75(12) . . . ? N1 C1 C7 31.76(12) . . . ? N1 C1 C3 57.93(13) . . . ? N1 C1 H13 91.6 . . . no N1 C1 H8 54.4 . . . no N1 C1 C8 45.40(13) . . . ? N1 C1 H11 159.6 . . . no N1 C1 C12 40.13(13) . . . ? N1 C1 H8 131.1 . . . no N1 C1 H11 44.9 . . . no N1 C1 H12 144.6 . . . no N1 C1 H1 131.0 . . . no N1 C1 H10 130.1 . . . no N1 C1 C6 101.4(2) . . . ? N1 C1 H1 59.0 . . . no N1 C1 C13 86.6(1) . . . ? N1 C1 C5 16.84(12) . . . ? N1 C1 H14 88.8 . . . no N1 C1 H2 93.3 . . . no N1 C1 H6 116.8 . . . no N1 C1 H2 92.4 . . . no C4 C1 C2 60.15(11) . . . ? C4 C1 C7 120.58(13) . . . ? C4 C1 C3 30.97(9) . . . ? C4 C1 H13 87.6 . . . no C4 C1 H8 123.4 . . . no C4 C1 C8 128.00(12) . . . ? C4 C1 H11 80.1 . . . no C4 C1 C12 120.12(12) . . . ? C4 C1 H8 102.0 . . . no C4 C1 H11 108.3 . . . no C4 C1 H12 65.7 . . . no C4 C1 H1 138.8 . . . no C4 C1 H10 114.6 . . . no C4 C1 C6 12.48(8) . . . ? C4 C1 H1 29.9 . . . no C4 C1 C13 79.62(11) . . . ? C4 C1 C5 72.06(10) . . . ? C4 C1 H14 63.7 . . . no C4 C1 H2 169.9 . . . no C4 C1 H6 27.9 . . . no C4 C1 H2 69.7 . . . no C2 C1 C7 60.46(11) . . . ? C2 C1 C3 29.18(8) . . . ? C2 C1 H13 90.0 . . . no C2 C1 H8 76.2 . . . no C2 C1 C8 71.83(11) . . . ? C2 C1 H11 136.9 . . . no C2 C1 C12 64.96(10) . . . ? C2 C1 H8 132.3 . . . no C2 C1 H11 62.3 . . . no C2 C1 H12 120.7 . . . no C2 C1 H1 158.7 . . . no C2 C1 H10 139.2 . . . no C2 C1 C6 72.62(11) . . . ? C2 C1 H1 30.2 . . . no C2 C1 C13 81.90(10) . . . ? C2 C1 C5 11.92(9) . . . ? C2 C1 H14 76.4 . . . no C2 C1 H2 121.6 . . . no C2 C1 H6 88.0 . . . no C2 C1 H2 82.7 . . . no C7 C1 C3 89.61(12) . . . ? C7 C1 H13 90.7 . . . no C7 C1 H8 39.7 . . . no C7 C1 C8 23.61(9) . . . ? C7 C1 H11 152.5 . . . no C7 C1 C12 20.85(9) . . . ? C7 C1 H8 118.8 . . . no C7 C1 H11 37.3 . . . no C7 C1 H12 158.5 . . . no C7 C1 H1 100.1 . . . no C7 C1 H10 108.3 . . . no C7 C1 C6 133.06(11) . . . ? C7 C1 H1 90.7 . . . no C7 C1 C13 90.64(12) . . . ? C7 C1 C5 48.58(8) . . . ? C7 C1 H14 100.6 . . . no C7 C1 H2 62.5 . . . no C7 C1 H6 148.5 . . . no C7 C1 H2 104.5 . . . no C3 C1 H13 88.3 . . . no C3 C1 H8 99.9 . . . no C3 C1 C8 99.40(11) . . . ? C3 C1 H11 109.6 . . . no C3 C1 C12 91.63(11) . . . ? C3 C1 H8 121.4 . . . no C3 C1 H11 84.1 . . . no C3 C1 H12 94.3 . . . no C3 C1 H1 167.5 . . . no C3 C1 H10 132.7 . . . no C3 C1 C6 43.45(9) . . . ? C3 C1 H1 1.0 . . . no C3 C1 C13 78.95(10) . . . ? C3 C1 C5 41.10(9) . . . ? C3 C1 H14 66.7 . . . no C3 C1 H2 150.0 . . . no C3 C1 H6 58.9 . . . no C3 C1 H2 74.7 . . . no H13 C1 H8 128.9 2 2 2 no H13 C1 C8 112.3 2 2 2 no H13 C1 H11 71.0 2 2 2 no H13 C1 C12 70.0 2 2 2 no H13 C1 H8 135.8 2 2 2 no H13 C1 H11 53.8 2 2 2 no H13 C1 H12 110.5 2 2 2 no H13 C1 H1 99.4 2 2 2 no H13 C1 H10 49.5 2 2 2 no H13 C1 C6 87.8 2 2 2 no H13 C1 H1 88.3 2 2 2 no H13 C1 C13 9.3 2 2 2 no H13 C1 C5 91.1 2 2 2 no H13 C1 H14 24.1 2 2 2 no H13 C1 H2 102.1 2 2 2 no H13 C1 H6 87.9 2 2 2 no H13 C1 H2 156.8 2 2 2 no H8 C1 C8 16.7 . . . no H8 C1 H11 145.4 . . . no H8 C1 C12 59.4 . . . no H8 C1 H8 81.1 . . . no H8 C1 H11 76.8 . . . no H8 C1 H12 118.9 . . . no H8 C1 H1 83.0 . . . no H8 C1 H10 122.0 . . . no H8 C1 C6 131.3 . . . no H8 C1 H1 100.7 . . . no H8 C1 C13 130.1 . . . no H8 C1 C5 66.6 . . . no H8 C1 H14 139.8 . . . no H8 C1 H2 51.8 . . . no H8 C1 H6 139.0 . . . no H8 C1 H2 70.7 . . . no C8 C1 H11 151.0 . . . no C8 C1 C12 42.81(8) . . . ? C8 C1 H8 95.5 . . . no C8 C1 H11 60.3 . . . no C8 C1 H12 135.2 . . . no C8 C1 H1 86.9 . . . no C8 C1 H10 114.5 . . . no C8 C1 C6 138.82(10) . . . ? C8 C1 H1 100.4 . . . no C8 C1 C13 113.50(11) . . . ? C8 C1 C5 60.58(8) . . . ? C8 C1 H14 124.2 . . . no C8 C1 H2 50.6 . . . no C8 C1 H6 150.9 . . . no C8 C1 H2 86.4 . . . no H11 C1 C12 134.6 4 4 4 no H11 C1 H8 68.5 4 4 4 no H11 C1 H11 122.9 4 4 4 no H11 C1 H12 43.1 4 4 4 no H11 C1 H1 64.4 4 4 4 no H11 C1 H10 44.2 4 4 4 no H11 C1 C6 68.4 4 4 4 no H11 C1 H1 108.6 4 4 4 no H11 C1 C13 74.6 4 4 4 no H11 C1 C5 147.5 4 4 4 no H11 C1 H14 71.0 4 4 4 no H11 C1 H2 100.4 4 4 4 no H11 C1 H6 54.0 4 4 4 no H11 C1 H2 99.7 4 4 4 no C12 C1 H8 133.0 . . . no C12 C1 H11 17.9 . . . no C12 C1 H12 174.1 . . . no C12 C1 H1 100.2 . . . no C12 C1 H10 91.9 . . . no C12 C1 C6 131.33(10) . . . ? C12 C1 H1 92.6 . . . no C12 C1 C13 70.70(9) . . . ? C12 C1 C5 54.52(8) . . . ? C12 C1 H14 82.4 . . . no C12 C1 H2 66.5 . . . no C12 C1 H6 144.2 . . . no C12 C1 H2 125.0 . . . no H8 C1 H11 148.9 3_656 3_656 3_656 no H8 C1 H12 42.5 3_656 3_656 3_656 no H8 C1 H1 46.7 3_656 3_656 3_656 no H8 C1 H10 88.3 3_656 3_656 3_656 no H8 C1 C6 93.2 3_656 3_656 3_656 no H8 C1 H1 120.8 3_656 3_656 3_656 no H8 C1 C13 142.0 3_656 3_656 3_656 no H8 C1 C5 133.1 3_656 3_656 3_656 no H8 C1 H14 138.8 3_656 3_656 3_656 no H8 C1 H2 69.2 3_656 3_656 3_656 no H8 C1 H6 82.4 3_656 3_656 3_656 no H8 C1 H2 50.2 3_656 3_656 3_656 no H11 C1 H12 164.2 . . . no H11 C1 H1 108.4 . . . no H11 C1 H10 85.3 . . . no H11 C1 C6 117.8 . . . no H11 C1 H1 84.9 . . . no H11 C1 C13 53.4 . . . no H11 C1 C5 54.6 . . . no H11 C1 H14 64.5 . . . no H11 C1 H2 79.9 . . . no H11 C1 H6 128.4 . . . no H11 C1 H2 136.9 . . . no H12 C1 H1 73.8 3_656 3_656 3_656 no H12 C1 H10 84.4 3_656 3_656 3_656 no H12 C1 C6 54.4 3_656 3_656 3_656 no H12 C1 H1 93.3 3_656 3_656 3_656 no H12 C1 C13 110.9 3_656 3_656 3_656 no H12 C1 C5 130.9 3_656 3_656 3_656 no H12 C1 H14 100.4 3_656 3_656 3_656 no H12 C1 H2 107.8 3_656 3_656 3_656 no H12 C1 H6 41.1 3_656 3_656 3_656 no H12 C1 H2 56.6 3_656 3_656 3_656 no H1 C1 H10 51.5 1_655 1_655 1_655 no H1 C1 C6 126.5 1_655 1_655 1_655 no H1 C1 H1 166.7 1_655 1_655 1_655 no H1 C1 C13 108.6 1_655 1_655 1_655 no H1 C1 C5 147.3 1_655 1_655 1_655 no H1 C1 H14 118.5 1_655 1_655 1_655 no H1 C1 H2 37.7 1_655 1_655 1_655 no H1 C1 H6 111.2 1_655 1_655 1_655 no H1 C1 H2 95.1 1_655 1_655 1_655 no H10 C1 C6 105.9 4 4 4 no H10 C1 H1 132.2 4 4 4 no H10 C1 C13 58.1 4 4 4 no H10 C1 C5 137.4 4 4 4 no H10 C1 H14 67.1 4 4 4 no H10 C1 H2 71.1 4 4 4 no H10 C1 H6 94.5 4 4 4 no H10 C1 H2 136.2 4 4 4 no C6 C1 H1 42.4 . . . no C6 C1 C13 81.03(10) . . . ? C6 C1 C5 84.53(8) . . . ? C6 C1 H14 65.0 . . . no C6 C1 H2 162.1 . . . no C6 C1 H6 15.4 . . . no C6 C1 H2 69.1 . . . no H1 C1 C13 78.9 . . . no H1 C1 C5 42.1 . . . no H1 C1 H14 66.5 . . . no H1 C1 H2 151.0 . . . no H1 C1 H6 57.8 . . . no H1 C1 H2 74.4 . . . no C13 C1 C5 84.06(9) 2 2 2 ? C13 C1 H14 16.1 2 2 2 no C13 C1 H2 110.3 2 2 2 no C13 C1 H6 83.1 2 2 2 no C13 C1 H2 149.3 2 2 2 no C5 C1 H14 81.7 . . . no C5 C1 H2 109.9 . . . no C5 C1 H6 99.9 . . . no C5 C1 H2 86.3 . . . no H14 C1 H2 126.2 2 2 2 no H14 C1 H6 68.0 2 2 2 no H14 C1 H2 133.3 2 2 2 no H2 C1 H6 148.2 1_655 1_655 1_655 no H2 C1 H2 100.4 1_655 1_655 1_655 no H6 C1 H2 70.0 . . . no C3 C2 N1 118.4(2) . . . ? C3 C2 C5 123.0(2) . . . ? C3 C2 H1 23.3 . . . no C3 C2 H4 133.7 . . . no C3 C2 H2 96.4 . . . no C3 C2 H3 132.2 . . . no C3 C2 C4 30.95(13) . . . ? C3 C2 C1 88.6(2) . . . ? C3 C2 C7 148.9(2) . . . ? C3 C2 N2 59.1(1) . . . ? C3 C2 H11 131.9 . . . no C3 C2 H6 85.0 . . . no C3 C2 C12 147.8(2) . . . ? C3 C2 C8 147.4(2) . . . ? C3 C2 H8 133.7 . . . no C3 C2 O1 99.3(2) . . . ? C3 C2 C6 19.49(12) . . . ? C3 C2 C3 94.5(2) . . . ? C3 C2 H13 86.3 . . . no C3 C2 O1 53.61(13) . . . ? C3 C2 H12 92.4 . . . no C3 C2 H1 101.6 . . . no C3 C2 C2 74.5(2) . . . ? N1 C2 C5 118.6(2) . . . ? N1 C2 H1 141.7 . . . no N1 C2 H4 103.5 . . . no N1 C2 H2 145.1 . . . no N1 C2 H3 105.0 . . . no N1 C2 C4 87.5(2) . . . ? N1 C2 C1 29.83(13) . . . ? N1 C2 C7 30.63(12) . . . ? N1 C2 N2 59.27(13) . . . ? N1 C2 H11 54.9 . . . no N1 C2 H6 113.2 . . . no N1 C2 C12 45.58(13) . . . ? N1 C2 C8 38.02(13) . . . ? N1 C2 H8 40.0 . . . no N1 C2 O1 19.11(12) . . . ? N1 C2 C6 99.0(2) . . . ? N1 C2 C3 89.8(1) . . . ? N1 C2 H13 58.1 . . . no N1 C2 O1 168.4(2) . . . ? N1 C2 H12 73.6 . . . no N1 C2 H1 76.1 . . . no N1 C2 C2 99.2(2) . . . ? C5 C2 H1 99.7 . . . no C5 C2 H4 23.6 . . . no C5 C2 H2 26.7 . . . no C5 C2 H3 24.0 . . . no C5 C2 C4 153.9(2) . . . ? C5 C2 C1 148.4(2) . . . ? C5 C2 C7 88.1(2) . . . ? C5 C2 N2 177.4(2) . . . ? C5 C2 H11 83.6 . . . no C5 C2 H6 73.7 . . . no C5 C2 C12 80.0(2) . . . ? C5 C2 C8 84.7(2) . . . ? C5 C2 H8 92.1 . . . no C5 C2 O1 137.7(2) . . . ? C5 C2 C6 142.4(2) . . . ? C5 C2 C3 85.1(2) . . . ? C5 C2 H13 125.2 . . . no C5 C2 O1 70.1(1) . . . ? C5 C2 H12 103.7 . . . no C5 C2 H1 91.0 . . . no C5 C2 C2 95.9(2) . . . ? H1 C2 H4 112.4 . . . no H1 C2 H2 73.1 . . . no H1 C2 H3 110.9 . . . no H1 C2 C4 54.2 . . . no H1 C2 C1 111.9 . . . no H1 C2 C7 171.9 . . . no H1 C2 N2 82.4 . . . no H1 C2 H11 136.8 . . . no H1 C2 H6 76.2 . . . no H1 C2 C12 155.7 . . . no H1 C2 C8 161.4 . . . no H1 C2 H8 146.2 . . . no H1 C2 O1 122.6 . . . no H1 C2 C6 42.8 . . . no H1 C2 C3 93.2 . . . no H1 C2 H13 101.1 . . . no H1 C2 O1 30.9 . . . no H1 C2 H12 99.0 . . . no H1 C2 H1 104.5 . . . no H1 C2 C2 74.9 . . . no H4 C2 H2 43.3 . . . no H4 C2 H3 39.7 . . . no H4 C2 C4 156.4 . . . no H4 C2 C1 130.9 . . . no H4 C2 C7 75.6 . . . no H4 C2 N2 153.9 . . . no H4 C2 H11 87.5 . . . no H4 C2 H6 96.3 . . . no H4 C2 C12 76.7 . . . no H4 C2 C8 66.1 . . . no H4 C2 H8 70.4 . . . no H4 C2 O1 121.4 . . . no H4 C2 C6 149.0 . . . no H4 C2 C3 65.5 . . . no H4 C2 H13 135.2 . . . no H4 C2 O1 87.1 . . . no H4 C2 H12 118.9 . . . no H4 C2 H1 68.9 . . . no H4 C2 C2 80.5 . . . no H2 C2 H3 44.6 . . . no H2 C2 C4 127.2 . . . no H2 C2 C1 174.3 . . . no H2 C2 C7 114.7 . . . no H2 C2 N2 155.3 . . . no H2 C2 H11 104.4 . . . no H2 C2 H6 69.7 . . . no H2 C2 C12 105.1 . . . no H2 C2 C8 109.2 . . . no H2 C2 H8 113.1 . . . no H2 C2 O1 164.1 . . . no H2 C2 C6 115.7 . . . no H2 C2 C3 84.6 . . . no H2 C2 H13 132.3 . . . no H2 C2 O1 44.4 . . . no H2 C2 H12 109.6 . . . no H2 C2 H1 95.5 . . . no H2 C2 C2 87.0 . . . no H3 C2 C4 156.8 . . . no H3 C2 C1 132.5 . . . no H3 C2 C7 75.5 . . . no H3 C2 N2 156.1 . . . no H3 C2 H11 60.7 . . . no H3 C2 H6 58.9 . . . no H3 C2 C12 60.9 . . . no H3 C2 C8 80.2 . . . no H3 C2 H8 92.4 . . . no H3 C2 O1 122.6 . . . no H3 C2 C6 149.3 . . . no H3 C2 C3 105.2 . . . no H3 C2 H13 101.5 . . . no H3 C2 O1 80.2 . . . no H3 C2 H12 81.0 . . . no H3 C2 H1 107.6 . . . no H3 C2 C2 118.9 . . . no C4 C2 C1 57.63(11) . . . ? C4 C2 C7 118.02(12) . . . ? C4 C2 N2 28.20(8) . . . ? C4 C2 H11 115.6 . . . no C4 C2 H6 98.3 . . . no C4 C2 C12 123.91(11) . . . ? C4 C2 C8 119.50(11) . . . ? C4 C2 H8 109.2 . . . no C4 C2 O1 68.37(9) . . . ? C4 C2 C6 11.50(8) . . . ? C4 C2 C3 94.20(11) . . . ? C4 C2 H13 68.2 . . . no C4 C2 O1 84.30(10) . . . ? C4 C2 H12 84.0 . . . no C4 C2 H1 94.3 . . . no C4 C2 C2 77.13(11) . . . ? C1 C2 C7 60.41(11) . . . ? C1 C2 N2 29.44(8) . . . ? C1 C2 H11 74.1 . . . no C1 C2 H6 113.7 . . . no C1 C2 C12 71.62(11) . . . ? C1 C2 C8 65.18(10) . . . ? C1 C2 H8 61.2 . . . no C1 C2 O1 10.74(8) . . . ? C1 C2 C6 69.13(10) . . . ? C1 C2 C3 92.13(10) . . . ? C1 C2 H13 50.7 . . . no C1 C2 O1 141.10(13) . . . ? C1 C2 H12 72.9 . . . no C1 C2 H1 80.6 . . . no C1 C2 C2 91.57(11) . . . ? C7 C2 N2 89.85(10) . . . ? C7 C2 H11 41.4 . . . no C7 C2 H6 104.1 . . . no C7 C2 C12 23.71(8) . . . ? C7 C2 C8 20.71(9) . . . ? C7 C2 H8 34.3 . . . no C7 C2 O1 49.68(8) . . . ? C7 C2 C6 129.52(10) . . . ? C7 C2 C3 89.64(12) . . . ? C7 C2 H13 72.3 . . . no C7 C2 O1 155.59(11) . . . ? C7 C2 H12 76.8 . . . no C7 C2 H1 77.4 . . . no C7 C2 C2 106.68(13) . . . ? N2 C2 H11 95.8 . . . no N2 C2 H6 108.4 . . . no N2 C2 C12 98.66(10) . . . ? N2 C2 C8 92.85(9) . . . ? N2 C2 H8 85.3 . . . no N2 C2 O1 40.17(7) . . . ? N2 C2 C6 39.69(8) . . . ? N2 C2 C3 93.31(9) . . . ? N2 C2 H13 55.5 . . . no N2 C2 O1 112.24(11) . . . ? N2 C2 H12 77.3 . . . no N2 C2 H1 87.0 . . . no N2 C2 C2 83.12(10) . . . ? H11 C2 H6 63.3 . . . no H11 C2 C12 19.0 . . . no H11 C2 C8 61.4 . . . no H11 C2 H8 75.7 . . . no H11 C2 O1 66.4 . . . no H11 C2 C6 123.1 . . . no H11 C2 C3 129.9 . . . no H11 C2 H13 47.9 . . . no H11 C2 O1 122.1 . . . no H11 C2 H12 39.8 . . . no H11 C2 H1 118.6 . . . no H11 C2 C2 148.1 . . . no H6 C2 C12 80.4 4_454 4_454 4_454 no H6 C2 C8 122.2 4_454 4_454 4_454 no H6 C2 H8 137.6 4_454 4_454 4_454 no H6 C2 O1 114.0 4_454 4_454 4_454 no H6 C2 C6 94.1 4_454 4_454 4_454 no H6 C2 C3 154.1 4_454 4_454 4_454 no H6 C2 H13 63.1 4_454 4_454 4_454 no H6 C2 O1 60.2 4_454 4_454 4_454 no H6 C2 H12 41.8 4_454 4_454 4_454 no H6 C2 H1 164.5 4_454 4_454 4_454 no H6 C2 C2 147.1 4_454 4_454 4_454 no C12 C2 C8 42.74(8) . . . ? C12 C2 H8 57.5 . . . no C12 C2 O1 61.82(7) . . . ? C12 C2 C6 133.98(10) . . . ? C12 C2 C3 110.89(11) . . . ? C12 C2 H13 61.5 . . . no C12 C2 O1 135.43(10) . . . ? C12 C2 H12 58.1 . . . no C12 C2 H1 99.8 . . . no C12 C2 C2 129.39(13) . . . ? C8 C2 H8 15.5 . . . no C8 C2 O1 55.33(7) . . . ? C8 C2 C6 129.89(9) . . . ? C8 C2 C3 69.02(9) . . . ? C8 C2 H13 90.8 . . . no C8 C2 O1 153.14(9) . . . ? C8 C2 H12 97.4 . . . no C8 C2 H1 57.2 . . . no C8 C2 C2 86.70(10) . . . ? H8 C2 O1 53.1 . . . no H8 C2 C6 118.3 . . . no H8 C2 C3 56.1 . . . no H8 C2 H13 97.6 . . . no H8 C2 O1 151.4 . . . no H8 C2 H12 108.8 . . . no H8 C2 H1 43.3 . . . no H8 C2 C2 72.4 . . . no O1 C2 C6 79.86(7) . . . ? O1 C2 C3 91.72(8) . . . ? O1 C2 H13 51.7 . . . no O1 C2 O1 151.35(10) . . . ? O1 C2 H12 72.2 . . . no O1 C2 H1 79.0 . . . no O1 C2 C2 94.84(9) . . . ? C6 C2 C3 93.73(10) . . . ? C6 C2 H13 75.2 . . . no C6 C2 O1 73.00(7) . . . ? C6 C2 H12 87.8 . . . no C6 C2 H1 96.6 . . . no C6 C2 C2 74.94(10) . . . ? C3 C2 H13 142.8 3_556 3_556 3_556 no C3 C2 O1 98.94(8) 3_556 3_556 3_556 ? C3 C2 H12 163.4 3_556 3_556 3_556 no C3 C2 H1 13.8 3_556 3_556 3_556 no C3 C2 C2 19.96(5) 3_556 3_556 3_556 ? H13 C2 O1 110.9 2 2 2 no H13 C2 H12 23.0 2 2 2 no H13 C2 H1 130.7 2 2 2 no H13 C2 C2 138.4 2 2 2 no O1 C2 H12 97.3 1_455 1_455 1_455 no O1 C2 H1 112.7 1_455 1_455 1_455 no O1 C2 C2 86.97(9) 1_455 1_455 1_455 ? H12 C2 H1 149.7 2 2 2 no H12 C2 C2 160.2 2 2 2 no H1 C2 C2 29.5 3_556 3_556 3_556 no H1 C3 C2 121.9 . . . no H1 C3 C4 118.2 . . . no H1 C3 N1 153.1 . . . no H1 C3 N2 146.0 . . . no H1 C3 C5 91.7 . . . no H1 C3 C6 87.7 . . . no H1 C3 H2 69.5 . . . no H1 C3 H5 71.4 . . . no H1 C3 C1 175.8 . . . no H1 C3 H7 77.5 . . . no H1 C3 H4 96.5 . . . no H1 C3 H3 95.2 . . . no H1 C3 O1 17.3 . . . no H1 C3 H6 81.1 . . . no H1 C3 H6 98.6 . . . no H1 C3 H8 37.7 . . . no H1 C3 H4 96.4 . . . no H1 C3 H10 55.3 . . . no H1 C3 C7 142.1 . . . no H1 C3 H14 108.4 . . . no H1 C3 C2 90.5 . . . no C2 C3 C4 119.9(2) . . . ? C2 C3 N1 31.18(12) . . . ? C2 C3 N2 92.1(2) . . . ? C2 C3 C5 30.19(13) . . . ? C2 C3 C6 150.3(2) . . . ? C2 C3 H2 52.5 . . . no C2 C3 H5 161.7 . . . no C2 C3 C1 62.2(1) . . . ? C2 C3 H7 155.6 . . . no C2 C3 H4 28.1 . . . no C2 C3 H3 29.4 . . . no C2 C3 O1 107.2(2) . . . ? C2 C3 H6 71.2 . . . no C2 C3 H6 139.5 . . . no C2 C3 H8 128.0 . . . no C2 C3 H4 108.4 . . . no C2 C3 H10 115.8 . . . no C2 C3 C7 20.27(12) . . . ? C2 C3 H14 92.9 . . . no C2 C3 C2 85.5(2) . . . ? C4 C3 N1 88.7(2) . . . ? C4 C3 N2 27.8(1) . . . ? C4 C3 C5 150.0(2) . . . ? C4 C3 C6 30.5(1) . . . ? C4 C3 H2 171.6 . . . no C4 C3 H5 48.3 . . . no C4 C3 C1 57.7(2) . . . ? C4 C3 H7 44.1 . . . no C4 C3 H4 142.7 . . . no C4 C3 H3 144.8 . . . no C4 C3 O1 132.2(2) . . . ? C4 C3 H6 120.7 . . . no C4 C3 H6 19.6 . . . no C4 C3 H8 99.0 . . . no C4 C3 H4 62.4 . . . no C4 C3 H10 98.5 . . . no C4 C3 C7 99.7(2) . . . ? C4 C3 H14 69.3 . . . no C4 C3 C2 92.8(2) . . . ? N1 C3 N2 60.89(9) . . . ? N1 C3 C5 61.37(11) . . . ? N1 C3 C6 119.17(12) . . . ? N1 C3 H2 83.6 . . . no N1 C3 H5 134.5 . . . no N1 C3 C1 31.06(8) . . . ? N1 C3 H7 128.1 . . . no N1 C3 H4 57.4 . . . no N1 C3 H3 58.7 . . . no N1 C3 O1 137.72(13) . . . ? N1 C3 H6 85.6 . . . no N1 C3 H6 108.3 . . . no N1 C3 H8 144.2 . . . no N1 C3 H4 95.7 . . . no N1 C3 H10 125.4 . . . no N1 C3 C7 11.08(6) . . . ? N1 C3 H14 80.5 . . . no N1 C3 C2 87.32(11) . . . ? N2 C3 C5 122.2(1) . . . ? N2 C3 C6 58.28(11) . . . ? N2 C3 H2 144.4 . . . no N2 C3 H5 75.3 . . . no N2 C3 C1 29.84(8) . . . ? N2 C3 H7 70.1 . . . no N2 C3 H4 116.3 . . . no N2 C3 H3 118.1 . . . no N2 C3 O1 158.8(2) . . . ? N2 C3 H6 114.1 . . . no N2 C3 H6 47.4 . . . no N2 C3 H8 121.1 . . . no N2 C3 H4 69.1 . . . no N2 C3 H10 113.4 . . . no N2 C3 C7 71.90(10) . . . ? N2 C3 H14 67.2 . . . no N2 C3 C2 91.34(10) . . . ? C5 C3 C6 177.7(2) . . . ? C5 C3 H2 22.3 . . . no C5 C3 H5 158.0 . . . no C5 C3 C1 92.43(13) . . . ? C5 C3 H7 161.0 . . . no C5 C3 H4 13.2 . . . no C5 C3 H3 13.9 . . . no C5 C3 O1 77.49(9) . . . ? C5 C3 H6 62.3 . . . no C5 C3 H6 169.5 . . . no C5 C3 H8 104.7 . . . no C5 C3 H4 115.7 . . . no C5 C3 H10 100.4 . . . no C5 C3 C7 50.43(9) . . . ? C5 C3 H14 104.6 . . . no C5 C3 C2 84.65(12) . . . ? C6 C3 H2 156.9 . . . no C6 C3 H5 20.2 . . . no C6 C3 C1 88.12(12) . . . ? C6 C3 H7 20.5 . . . no C6 C3 H4 164.9 . . . no C6 C3 H3 168.4 . . . no C6 C3 O1 102.33(12) . . . ? C6 C3 H6 119.7 . . . no C6 C3 H6 10.8 . . . no C6 C3 H8 73.6 . . . no C6 C3 H4 62.2 . . . no C6 C3 H10 81.1 . . . no C6 C3 C7 130.18(11) . . . ? C6 C3 H14 77.6 . . . no C6 C3 C2 93.16(13) . . . ? H2 C3 H5 137.8 . . . no H2 C3 C1 114.6 . . . no H2 C3 H7 144.3 . . . no H2 C3 H4 28.9 . . . no H2 C3 H3 29.8 . . . no H2 C3 O1 56.0 . . . no H2 C3 H6 62.2 . . . no H2 C3 H6 167.4 . . . no H2 C3 H8 85.4 . . . no H2 C3 H4 114.8 . . . no H2 C3 H10 88.8 . . . no H2 C3 C7 72.7 . . . no H2 C3 H14 112.6 . . . no H2 C3 C2 83.4 . . . no H5 C3 C1 104.6 . . . no H5 C3 H7 29.6 . . . no H5 C3 H4 151.3 . . . no H5 C3 H3 166.5 . . . no H5 C3 O1 87.7 . . . no H5 C3 H6 125.8 . . . no H5 C3 H6 29.7 . . . no H5 C3 H8 53.4 . . . no H5 C3 H4 55.0 . . . no H5 C3 H10 81.8 . . . no H5 C3 C7 145.4 . . . no H5 C3 H14 94.2 . . . no H5 C3 C2 81.7 . . . no C1 C3 H7 98.6 . . . no C1 C3 H4 87.5 . . . no C1 C3 H3 88.9 . . . no C1 C3 O1 166.06(13) . . . ? C1 C3 H6 101.0 . . . no C1 C3 H6 77.3 . . . no C1 C3 H8 140.4 . . . no C1 C3 H4 81.6 . . . no C1 C3 H10 123.9 . . . no C1 C3 C7 42.06(8) . . . ? C1 C3 H14 70.7 . . . no C1 C3 C2 89.71(10) . . . ? H7 C3 H4 173.1 . . . no H7 C3 H3 150.2 . . . no H7 C3 O1 88.8 . . . no H7 C3 H6 100.2 . . . no H7 C3 H6 27.6 . . . no H7 C3 H8 76.3 . . . no H7 C3 H4 81.5 . . . no H7 C3 H10 60.6 . . . no H7 C3 C7 137.6 . . . no H7 C3 H14 65.1 . . . no H7 C3 C2 110.7 . . . no H4 C3 H3 25.8 . . . no H4 C3 O1 84.6 . . . no H4 C3 H6 75.4 . . . no H4 C3 H6 159.1 . . . no H4 C3 H8 101.0 . . . no H4 C3 H4 102.7 . . . no H4 C3 H10 113.2 . . . no H4 C3 C7 47.3 . . . no H4 C3 H14 114.4 . . . no H4 C3 C2 72.3 . . . no H3 C3 O1 79.0 . . . no H3 C3 H6 50.0 . . . no H3 C3 H6 162.2 . . . no H3 C3 H8 115.2 . . . no H3 C3 H4 128.3 . . . no H3 C3 H10 91.3 . . . no H3 C3 C7 47.7 . . . no H3 C3 H14 90.8 . . . no H3 C3 C2 98.1 . . . no O1 C3 H6 65.9 1_455 1_455 1_455 no O1 C3 H6 113.0 1_455 1_455 1_455 no O1 C3 H8 52.8 1_455 1_455 1_455 no O1 C3 H4 111.4 1_455 1_455 1_455 no O1 C3 H10 50.3 1_455 1_455 1_455 no O1 C3 C7 126.69(10) 1_455 1_455 1_455 ? O1 C3 H14 102.2 1_455 1_455 1_455 no O1 C3 C2 98.77(9) 1_455 1_455 1_455 ? H6 C3 H6 121.3 4_454 4_454 4_454 no H6 C3 H8 118.5 4_454 4_454 4_454 no H6 C3 H4 176.7 4_454 4_454 4_454 no H6 C3 H10 44.6 4_454 4_454 4_454 no H6 C3 C7 78.9 4_454 4_454 4_454 no H6 C3 H14 51.6 4_454 4_454 4_454 no H6 C3 C2 145.4 4_454 4_454 4_454 no H6 C3 H8 82.5 . . . no H6 C3 H4 61.2 . . . no H6 C3 H10 87.4 . . . no H6 C3 C7 119.3 . . . no H6 C3 H14 74.3 . . . no H6 C3 C2 93.0 . . . no H8 C3 H4 58.9 3_556 3_556 3_556 no H8 C3 H10 88.2 3_556 3_556 3_556 no H8 C3 C7 141.5 3_556 3_556 3_556 no H8 C3 H14 134.9 3_556 3_556 3_556 no H8 C3 C2 57.6 3_556 3_556 3_556 no H4 C3 H10 135.4 3_556 3_556 3_556 no H4 C3 C7 102.0 3_556 3_556 3_556 no H4 C3 H14 131.6 3_556 3_556 3_556 no H4 C3 C2 31.9 3_556 3_556 3_556 no H10 C3 C7 121.6 4_455 4_455 4_455 no H10 C3 H14 53.2 4_455 4_455 4_455 no H10 C3 C2 145.3 4_455 4_455 4_455 no C7 C3 H14 83.3 . . . no C7 C3 C2 88.13(10) . . . ? H14 C3 C2 158.4 2 2 2 no N2 C4 C3 122.1(3) . . . ? N2 C4 C6 117.1(2) . . . ? N2 C4 H1 145.9 . . . no N2 C4 H7 125.5 . . . no N2 C4 H5 134.3 . . . no N2 C4 H6 90.5 . . . no N2 C4 C1 30.70(13) . . . ? N2 C4 C2 92.9(2) . . . ? N2 C4 N1 62.4(2) . . . ? N2 C4 H4 94.3 . . . no N2 C4 H12 47.0 . . . no N2 C4 O1 21.23(13) . . . ? N2 C4 H14 82.4 . . . no N2 C4 H3 76.4 . . . no N2 C4 H13 59.2 . . . no N2 C4 H11 33.5 . . . no N2 C4 C5 89.8(2) . . . ? N2 C4 H2 75.0 . . . no N2 C4 C5 102.9(2) . . . ? N2 C4 H8 150.1 . . . no C3 C4 C6 120.8(2) . . . ? C3 C4 H1 23.8 . . . no C3 C4 H7 107.0 . . . no C3 C4 H5 100.9 . . . no C3 C4 H6 147.4 . . . no C3 C4 C1 91.4(2) . . . ? C3 C4 C2 29.16(13) . . . ? C3 C4 N1 59.7(2) . . . ? C3 C4 H4 93.6 . . . no C3 C4 H12 152.0 . . . no C3 C4 O1 100.9(2) . . . ? C3 C4 H14 88.4 . . . no C3 C4 H3 134.3 . . . no C3 C4 H13 91.3 . . . no C3 C4 H11 147.9 . . . no C3 C4 C5 88.3(2) . . . ? C3 C4 H2 94.2 . . . no C3 C4 C5 19.2(1) . . . ? C3 C4 H8 60.1 . . . no C6 C4 H1 97.0 . . . no C6 C4 H7 27.2 . . . no C6 C4 H5 24.3 . . . no C6 C4 H6 26.6 . . . no C6 C4 C1 147.8(2) . . . ? C6 C4 C2 149.9(2) . . . ? C6 C4 N1 178.8(2) . . . ? C6 C4 H4 80.9 . . . no C6 C4 H12 76.0 . . . no C6 C4 O1 138.4(2) . . . ? C6 C4 H14 100.3 . . . no C6 C4 H3 61.2 . . . no C6 C4 H13 120.5 . . . no C6 C4 H11 87.8 . . . no C6 C4 C5 91.1(2) . . . ? C6 C4 H2 99.8 . . . no C6 C4 C5 139.9(2) . . . ? C6 C4 H8 68.6 . . . no H1 C4 H7 85.3 . . . no H1 C4 H5 78.0 . . . no H1 C4 H6 123.6 . . . no H1 C4 C1 115.2 . . . no H1 C4 C2 53.0 . . . no H1 C4 N1 83.5 . . . no H1 C4 H4 90.1 . . . no H1 C4 H12 155.2 . . . no H1 C4 O1 124.7 . . . no H1 C4 H14 92.7 . . . no H1 C4 H3 125.2 . . . no H1 C4 H13 105.2 . . . no H1 C4 H11 163.5 . . . no H1 C4 C5 88.8 . . . no H1 C4 H2 99.7 . . . no H1 C4 C5 43.0 . . . no H1 C4 H8 41.9 . . . no H7 C4 H5 40.2 . . . no H7 C4 H6 44.9 . . . no H7 C4 C1 149.2 . . . no H7 C4 C2 133.0 . . . no H7 C4 N1 154.0 . . . no H7 C4 H4 105.4 . . . no H7 C4 H12 96.8 . . . no H7 C4 O1 142.4 . . . no H7 C4 H14 76.3 . . . no H7 C4 H3 51.5 . . . no H7 C4 H13 100.5 . . . no H7 C4 H11 92.0 . . . no H7 C4 C5 115.4 . . . no H7 C4 H2 126.1 . . . no H7 C4 C5 124.7 . . . no H7 C4 H8 74.1 . . . no H5 C4 H6 47.9 . . . no H5 C4 C1 159.9 . . . no H5 C4 C2 128.5 . . . no H5 C4 N1 155.3 . . . no H5 C4 H4 66.1 . . . no H5 C4 H12 87.7 . . . no H5 C4 O1 153.3 . . . no H5 C4 H14 116.0 . . . no H5 C4 H3 84.8 . . . no H5 C4 H13 140.7 . . . no H5 C4 H11 110.1 . . . no H5 C4 C5 75.6 . . . no H5 C4 H2 88.1 . . . no H5 C4 C5 118.9 . . . no H5 C4 H8 44.6 . . . no H6 C4 C1 121.2 . . . no H6 C4 C2 176.3 . . . no H6 C4 N1 152.9 . . . no H6 C4 H4 82.2 . . . no H6 C4 H12 52.1 . . . no H6 C4 O1 111.7 . . . no H6 C4 H14 97.4 . . . no H6 C4 H3 48.4 . . . no H6 C4 H13 108.0 . . . no H6 C4 H11 62.3 . . . no H6 C4 C5 91.4 . . . no H6 C4 H2 93.8 . . . no H6 C4 C5 166.5 . . . no H6 C4 H8 91.7 . . . no C1 C4 C2 62.21(11) . . . ? C1 C4 N1 31.71(8) . . . ? C1 C4 H4 97.7 . . . no C1 C4 H12 74.3 . . . no C1 C4 O1 9.49(7) . . . ? C1 C4 H14 79.8 . . . no C1 C4 H3 97.9 . . . no C1 C4 H13 53.5 . . . no C1 C4 H11 61.6 . . . no C1 C4 C5 89.09(11) . . . ? C1 C4 H2 75.2 . . . no C1 C4 C5 72.21(10) . . . ? C1 C4 H8 136.6 . . . no C2 C4 N1 30.51(8) . . . ? C2 C4 H4 96.3 . . . no C2 C4 H12 130.2 . . . no C2 C4 O1 71.70(10) . . . ? C2 C4 H14 84.3 . . . no C2 C4 H3 133.9 . . . no C2 C4 H13 74.9 . . . no C2 C4 H11 121.4 . . . no C2 C4 C5 87.37(10) . . . ? C2 C4 H2 85.9 . . . no C2 C4 C5 10.01(7) . . . ? C2 C4 H8 84.7 . . . no N1 C4 H4 98.0 . . . no N1 C4 H12 103.1 . . . no N1 C4 O1 41.20(6) . . . ? N1 C4 H14 80.9 . . . no N1 C4 H3 119.5 . . . no N1 C4 H13 60.4 . . . no N1 C4 H11 92.1 . . . no N1 C4 C5 87.80(9) . . . ? N1 C4 H2 79.0 . . . no N1 C4 C5 40.50(7) . . . ? N1 C4 H8 111.1 . . . no H4 C4 H12 65.4 3_556 3_556 3_556 no H4 C4 O1 97.3 3_556 3_556 3_556 no H4 C4 H14 176.7 3_556 3_556 3_556 no H4 C4 H3 128.8 3_556 3_556 3_556 no H4 C4 H13 150.8 3_556 3_556 3_556 no H4 C4 H11 106.3 3_556 3_556 3_556 no H4 C4 C5 10.2 3_556 3_556 3_556 no H4 C4 H2 22.5 3_556 3_556 3_556 no H4 C4 C5 94.8 3_556 3_556 3_556 no H4 C4 H8 56.6 3_556 3_556 3_556 no H12 C4 O1 66.0 3_656 3_656 3_656 no H12 C4 H14 111.8 3_656 3_656 3_656 no H12 C4 H3 72.6 3_656 3_656 3_656 no H12 C4 H13 98.7 3_656 3_656 3_656 no H12 C4 H11 41.3 3_656 3_656 3_656 no H12 C4 C5 67.9 3_656 3_656 3_656 no H12 C4 H2 59.2 3_656 3_656 3_656 no H12 C4 C5 138.0 3_656 3_656 3_656 no H12 C4 H8 114.9 3_656 3_656 3_656 no O1 C4 H14 79.8 . . . no O1 C4 H3 90.9 . . . no O1 C4 H13 53.5 . . . no O1 C4 H11 52.5 . . . no O1 C4 C5 89.82(8) . . . ? O1 C4 H2 75.2 . . . no O1 C4 C5 81.70(8) . . . ? O1 C4 H8 143.0 . . . no H14 C4 H3 50.1 2 2 2 no H14 C4 H13 26.4 2 2 2 no H14 C4 H11 70.8 2 2 2 no H14 C4 C5 168.3 2 2 2 no H14 C4 H2 154.8 2 2 2 no H14 C4 C5 86.4 2 2 2 no H14 C4 H8 126.7 2 2 2 no H3 C4 H13 60.9 4 4 4 no H3 C4 H11 44.5 4 4 4 no H3 C4 C5 136.2 4 4 4 no H3 C4 H2 131.5 4 4 4 no H3 C4 C5 136.4 4 4 4 no H3 C4 H8 125.5 4 4 4 no H13 C4 H11 59.2 2 2 2 no H13 C4 C5 142.6 2 2 2 no H13 C4 H2 128.5 2 2 2 no H13 C4 C5 81.0 2 2 2 no H13 C4 H8 146.2 2 2 2 no H11 C4 C5 107.0 4 4 4 no H11 C4 H2 95.0 4 4 4 no H11 C4 C5 131.0 4 4 4 no H11 C4 H8 151.9 4 4 4 no C5 C4 H2 15.0 3_556 3_556 3_556 no C5 C4 C5 86.87(9) 3_556 3_556 3_556 ? C5 C4 H8 60.4 3_556 3_556 3_556 no H2 C4 C5 88.0 3_556 3_556 3_556 no H2 C4 H8 75.2 3_556 3_556 3_556 no C5 C4 H8 75.7 . . . no H4 C5 H3 99.5 . . . no H4 C5 H2 107.3 . . . no H4 C5 C2 113.6 . . . no H4 C5 N1 95.1 . . . no H4 C5 C3 126.4 . . . no H4 C5 H1 131.2 . . . no H4 C5 C7 76.5 . . . no H4 C5 H6 159.3 . . . no H4 C5 H9 44.4 . . . no H4 C5 C12 87.4 . . . no H4 C5 H7 140.2 . . . no H4 C5 H11 105.3 . . . no H4 C5 C8 55.8 . . . no H4 C5 O1 130.9 . . . no H4 C5 C6 149.2 . . . no H4 C5 C4 38.2 . . . no H4 C5 C4 121.4 . . . no H4 C5 C1 101.2 . . . no H4 C5 H5 12.9 . . . no H4 C5 H8 53.4 . . . no H4 C5 C9 77.3 . . . no H4 C5 H14 84.7 . . . no H3 C5 H2 109.4 . . . no H3 C5 C2 115.9 . . . no H3 C5 N1 99.3 . . . no H3 C5 C3 126.7 . . . no H3 C5 H1 129.2 . . . no H3 C5 C7 78.2 . . . no H3 C5 H6 59.7 . . . no H3 C5 H9 57.1 . . . no H3 C5 C12 54.4 . . . no H3 C5 H7 54.7 . . . no H3 C5 H11 48.8 . . . no H3 C5 C8 87.9 . . . no H3 C5 O1 110.5 . . . no H3 C5 C6 52.7 . . . no H3 C5 C4 137.3 . . . no H3 C5 C4 123.9 . . . no H3 C5 C1 105.4 . . . no H3 C5 H5 108.4 . . . no H3 C5 H8 101.7 . . . no H3 C5 C9 82.2 . . . no H3 C5 H14 23.6 . . . no H2 C5 C2 110.3 . . . no H2 C5 N1 139.4 . . . no H2 C5 C3 83.6 . . . no H2 C5 H1 63.4 . . . no H2 C5 C7 170.3 . . . no H2 C5 H6 82.1 . . . no H2 C5 H9 107.4 . . . no H2 C5 C12 160.6 . . . no H2 C5 H7 63.8 . . . no H2 C5 H11 143.6 . . . no H2 C5 C8 158.5 . . . no H2 C5 O1 26.5 . . . no H2 C5 C6 75.5 . . . no H2 C5 C4 85.6 . . . no H2 C5 C4 94.2 . . . no H2 C5 C1 129.8 . . . no H2 C5 H5 111.5 . . . no H2 C5 H8 146.1 . . . no H2 C5 C9 45.2 . . . no H2 C5 H14 96.8 . . . no C2 C5 N1 29.24(13) . . . ? C2 C5 C3 26.82(12) . . . ? C2 C5 H1 47.0 . . . no C2 C5 C7 60.2(1) . . . ? C2 C5 H6 78.6 . . . no C2 C5 H9 141.2 . . . no C2 C5 C12 73.4(2) . . . ? C2 C5 H7 105.5 . . . no C2 C5 H11 69.7 . . . no C2 C5 C8 70.8(1) . . . ? C2 C5 O1 87.4(2) . . . ? C2 C5 C6 92.9(2) . . . ? C2 C5 C4 93.7(2) . . . ? C2 C5 C4 16.10(13) . . . ? C2 C5 C1 19.65(13) . . . ? C2 C5 H5 100.9 . . . no C2 C5 H8 65.1 . . . no C2 C5 C9 155.2(2) . . . ? C2 C5 H14 139.4 . . . no N1 C5 C3 56.06(9) . . . ? N1 C5 H1 76.3 . . . no N1 C5 C7 31.01(7) . . . ? N1 C5 H6 88.6 . . . no N1 C5 H9 112.2 . . . no N1 C5 C12 47.74(9) . . . ? N1 C5 H7 116.9 . . . no N1 C5 H11 50.8 . . . no N1 C5 C8 43.39(8) . . . ? N1 C5 O1 116.26(11) . . . ? N1 C5 C6 101.92(12) . . . ? N1 C5 C4 92.39(10) . . . ? N1 C5 C4 45.32(8) . . . ? N1 C5 C1 9.60(7) . . . ? N1 C5 H5 84.5 . . . no N1 C5 H8 41.8 . . . no N1 C5 C9 172.42(13) . . . ? N1 C5 H14 119.1 . . . no C3 C5 H1 20.2 . . . no C3 C5 C7 87.01(11) . . . ? C3 C5 H6 72.1 . . . no C3 C5 H9 167.0 . . . no C3 C5 C12 98.03(11) . . . ? C3 C5 H7 92.3 . . . no C3 C5 H11 89.9 . . . no C3 C5 C8 96.31(10) . . . ? C3 C5 O1 60.92(9) . . . ? C3 C5 C6 84.30(11) . . . ? C3 C5 C4 93.78(12) . . . ? C3 C5 C4 10.76(7) . . . ? C3 C5 C1 46.47(8) . . . ? C3 C5 H5 114.0 . . . no C3 C5 H8 88.3 . . . no C3 C5 C9 128.69(12) . . . ? C3 C5 H14 147.5 . . . no H1 C5 C7 107.2 . . . no H1 C5 H6 69.5 . . . no H1 C5 H9 169.6 . . . no H1 C5 C12 116.3 . . . no H1 C5 H7 81.8 . . . no H1 C5 H11 105.1 . . . no H1 C5 C8 115.6 . . . no H1 C5 O1 41.1 . . . no H1 C5 C6 78.3 . . . no H1 C5 C4 93.5 . . . no H1 C5 C4 31.0 . . . no H1 C5 C1 66.7 . . . no H1 C5 H5 121.2 . . . no H1 C5 H8 106.1 . . . no H1 C5 C9 108.6 . . . no H1 C5 H14 141.6 . . . no C7 C5 H6 97.3 . . . no C7 C5 H9 81.7 . . . no C7 C5 C12 24.44(7) . . . ? C7 C5 H7 119.2 . . . no C7 C5 H11 38.4 . . . no C7 C5 C8 21.36(8) . . . ? C7 C5 O1 145.85(12) . . . ? C7 C5 C6 105.95(12) . . . ? C7 C5 C4 92.67(11) . . . ? C7 C5 C4 76.30(9) . . . ? C7 C5 C1 40.60(8) . . . ? C7 C5 H5 70.3 . . . no C7 C5 H8 30.5 . . . no C7 C5 C9 143.99(12) . . . ? C7 C5 H14 92.5 . . . no H6 C5 H9 115.6 4_454 4_454 4_454 no H6 C5 C12 80.0 4_454 4_454 4_454 no H6 C5 H7 28.5 4_454 4_454 4_454 no H6 C5 H11 61.9 4_454 4_454 4_454 no H6 C5 C8 118.4 4_454 4_454 4_454 no H6 C5 O1 63.5 4_454 4_454 4_454 no H6 C5 C6 14.3 4_454 4_454 4_454 no H6 C5 C4 162.2 4_454 4_454 4_454 no H6 C5 C4 75.1 4_454 4_454 4_454 no H6 C5 C1 85.5 4_454 4_454 4_454 no H6 C5 H5 165.1 4_454 4_454 4_454 no H6 C5 H8 126.3 4_454 4_454 4_454 no H6 C5 C9 98.5 4_454 4_454 4_454 no H6 C5 H14 75.7 4_454 4_454 4_454 no H9 C5 C12 74.0 3 3 3 no H9 C5 H7 98.8 3 3 3 no H9 C5 H11 85.2 3 3 3 no H9 C5 C8 70.9 3 3 3 no H9 C5 O1 131.4 3 3 3 no H9 C5 C6 105.0 3 3 3 no H9 C5 C4 80.4 3 3 3 no H9 C5 C4 156.7 3 3 3 no H9 C5 C1 121.7 3 3 3 no H9 C5 H5 55.9 3 3 3 no H9 C5 H8 78.6 3 3 3 no H9 C5 C9 62.3 3 3 3 no H9 C5 H14 40.4 3 3 3 no C12 C5 H7 96.8 . . . no C12 C5 H11 18.3 . . . no C12 C5 C8 40.82(8) . . . ? C12 C5 O1 141.67(12) . . . ? C12 C5 C6 85.38(10) . . . ? C12 C5 C4 113.46(11) . . . ? C12 C5 C4 88.46(9) . . . ? C12 C5 C1 56.11(8) . . . ? C12 C5 H5 85.6 . . . no C12 C5 H8 53.1 . . . no C12 C5 C9 130.78(11) . . . ? C12 C5 H14 71.5 . . . no H7 C5 H11 80.8 4_454 4_454 4_454 no H7 C5 C8 137.5 4_454 4_454 4_454 no H7 C5 O1 56.1 4_454 4_454 4_454 no H7 C5 C6 15.0 4_454 4_454 4_454 no H7 C5 C4 147.9 4_454 4_454 4_454 no H7 C5 C4 98.4 4_454 4_454 4_454 no H7 C5 C1 114.0 4_454 4_454 4_454 no H7 C5 H5 153.1 4_454 4_454 4_454 no H7 C5 H8 149.6 4_454 4_454 4_454 no H7 C5 C9 70.1 4_454 4_454 4_454 no H7 C5 H14 59.8 4_454 4_454 4_454 no H11 C5 C8 57.8 . . . no H11 C5 O1 123.7 . . . no H11 C5 C6 68.2 . . . no H11 C5 C4 130.7 . . . no H11 C5 C4 82.2 . . . no H11 C5 C1 56.7 . . . no H11 C5 H5 103.8 . . . no H11 C5 H8 68.8 . . . no H11 C5 C9 130.9 . . . no H11 C5 H14 70.6 . . . no C8 C5 O1 156.29(10) . . . ? C8 C5 C6 125.94(11) . . . ? C8 C5 C4 72.93(8) . . . ? C8 C5 C4 85.85(8) . . . ? C8 C5 C1 52.09(7) . . . ? C8 C5 H5 48.9 . . . no C8 C5 H8 13.8 . . . no C8 C5 C9 129.61(11) . . . ? C8 C5 H14 94.8 . . . no O1 C5 C6 62.32(8) 1_455 1_455 1_455 ? O1 C5 C4 100.36(9) 1_455 1_455 1_455 ? O1 C5 C4 71.61(7) 1_455 1_455 1_455 ? O1 C5 C1 106.85(9) 1_455 1_455 1_455 ? O1 C5 H5 131.3 1_455 1_455 1_455 no O1 C5 H8 144.6 1_455 1_455 1_455 no O1 C5 C9 69.69(7) 1_455 1_455 1_455 ? O1 C5 H14 108.1 1_455 1_455 1_455 no C6 C5 C4 161.13(10) 4_454 4_454 4_454 ? C6 C5 C4 88.39(9) 4_454 4_454 4_454 ? C6 C5 C1 99.50(10) 4_454 4_454 4_454 ? C6 C5 H5 160.6 4_454 4_454 4_454 no C6 C5 H8 136.3 4_454 4_454 4_454 no C6 C5 C9 84.94(9) 4_454 4_454 4_454 ? C6 C5 H14 64.6 4_454 4_454 4_454 no C4 C5 C4 93.13(9) 3_556 3_556 3_556 ? C4 C5 C1 92.57(8) 3_556 3_556 3_556 ? C4 C5 H5 31.9 3_556 3_556 3_556 no C4 C5 H8 62.1 3_556 3_556 3_556 no C4 C5 C9 81.65(9) 3_556 3_556 3_556 ? C4 C5 H14 118.7 3_556 3_556 3_556 no C4 C5 C1 35.73(7) . . . ? C4 C5 H5 108.5 . . . no C4 C5 H8 78.6 . . . no C4 C5 C9 139.22(10) . . . ? C4 C5 H14 146.9 . . . no C1 C5 H5 89.6 . . . no C1 C5 H8 48.7 . . . no C1 C5 C9 172.43(12) . . . ? C1 C5 H14 126.7 . . . no H5 C5 H8 43.6 3_556 3_556 3_556 no H5 C5 C9 88.0 3_556 3_556 3_556 no H5 C5 H14 96.2 3_556 3_556 3_556 no H8 C5 C9 130.7 . . . no H8 C5 H14 107.3 . . . no C9 C5 H14 60.8 1_455 1_455 1_455 no H5 C6 H7 94.2 . . . no H5 C6 H6 119.1 . . . no H5 C6 C4 114.8 . . . no H5 C6 N2 135.0 . . . no H5 C6 C3 91.5 . . . no H5 C6 H1 74.9 . . . no H5 C6 H10 58.6 . . . no H5 C6 H3 147.2 . . . no H5 C6 H4 65.1 . . . no H5 C6 H12 119.3 . . . no H5 C6 H2 121.2 . . . no H5 C6 H8 26.8 . . . no H5 C6 H13 26.2 . . . no H5 C6 C1 129.0 . . . no H5 C6 C5 135.5 . . . no H5 C6 H9 60.0 . . . no H5 C6 H11 59.7 . . . no H5 C6 C2 99.5 . . . no H5 C6 C12 75.3 . . . no H5 C6 O1 76.9 . . . no H5 C6 H14 99.2 . . . no H5 C6 C11 91.2 . . . no H5 C6 C11 56.5 . . . no H5 C6 C8 19.2 . . . no H7 C6 H6 103.7 . . . no H7 C6 C4 109.2 . . . no H7 C6 N2 119.0 . . . no H7 C6 C3 95.8 . . . no H7 C6 H1 85.2 . . . no H7 C6 H10 100.3 . . . no H7 C6 H3 61.3 . . . no H7 C6 H4 155.7 . . . no H7 C6 H12 139.9 . . . no H7 C6 H2 48.1 . . . no H7 C6 H8 96.8 . . . no H7 C6 H13 74.4 . . . no H7 C6 C1 116.6 . . . no H7 C6 C5 59.9 . . . no H7 C6 H9 136.4 . . . no H7 C6 H11 36.0 . . . no H7 C6 C2 101.4 . . . no H7 C6 C12 20.0 . . . no H7 C6 O1 52.4 . . . no H7 C6 H14 136.4 . . . no H7 C6 C11 20.6 . . . no H7 C6 C11 106.2 . . . no H7 C6 C8 105.1 . . . no H6 C6 C4 112.9 . . . no H6 C6 N2 83.7 . . . no H6 C6 C3 141.7 . . . no H6 C6 H1 162.1 . . . no H6 C6 H10 61.0 . . . no H6 C6 H3 54.7 . . . no H6 C6 H4 97.7 . . . no H6 C6 H12 42.3 . . . no H6 C6 H2 56.0 . . . no H6 C6 H8 142.4 . . . no H6 C6 H13 106.8 . . . no H6 C6 C1 93.2 . . . no H6 C6 C5 48.0 . . . no H6 C6 H9 67.7 . . . no H6 C6 H11 127.7 . . . no H6 C6 C2 131.5 . . . no H6 C6 C12 118.6 . . . no H6 C6 O1 70.4 . . . no H6 C6 H14 34.6 . . . no H6 C6 C11 122.3 . . . no H6 C6 C11 62.6 . . . no H6 C6 C8 129.0 . . . no C4 C6 N2 29.25(12) . . . ? C4 C6 C3 28.76(12) . . . ? C4 C6 H1 49.2 . . . no C4 C6 H10 150.4 . . . no C4 C6 H3 94.8 . . . no C4 C6 H4 71.8 . . . no C4 C6 H12 77.8 . . . no C4 C6 H2 119.4 . . . no C4 C6 H8 89.0 . . . no C4 C6 H13 137.4 . . . no C4 C6 C1 19.67(12) . . . ? C4 C6 C5 108.1(2) . . . ? C4 C6 H9 113.4 . . . no C4 C6 H11 112.4 . . . no C4 C6 C2 18.59(12) . . . ? C4 C6 C12 111.0(2) . . . ? C4 C6 O1 160.3(2) . . . ? C4 C6 H14 102.4 . . . no C4 C6 C11 92.2(2) . . . ? C4 C6 C11 144.1(2) . . . ? C4 C6 C8 96.0(2) . . . ? N2 C6 C3 58.01(10) . . . ? N2 C6 H1 78.4 . . . no N2 C6 H10 132.7 . . . no N2 C6 H3 77.7 . . . no N2 C6 H4 74.3 . . . no N2 C6 H12 51.5 . . . no N2 C6 H2 103.8 . . . no N2 C6 H8 113.4 . . . no N2 C6 H13 161.2 . . . no N2 C6 C1 9.58(6) . . . ? N2 C6 C5 89.07(11) . . . ? N2 C6 H9 102.9 . . . no N2 C6 H11 137.6 . . . no N2 C6 C2 47.83(8) . . . ? N2 C6 C12 130.1(1) . . . ? N2 C6 O1 147.07(13) . . . ? N2 C6 H14 78.0 . . . no N2 C6 C11 109.28(13) . . . ? N2 C6 C11 128.88(13) . . . ? N2 C6 C8 116.23(13) . . . ? C3 C6 H1 20.4 . . . no C3 C6 H10 146.8 . . . no C3 C6 H3 111.1 . . . no C3 C6 H4 73.5 . . . no C3 C6 H12 104.1 . . . no C3 C6 H2 128.7 . . . no C3 C6 H8 64.7 . . . no C3 C6 H13 110.1 . . . no C3 C6 C1 48.43(9) . . . ? C3 C6 C5 124.1(1) . . . ? C3 C6 H9 117.6 . . . no C3 C6 H11 86.5 . . . no C3 C6 C2 10.19(7) . . . ? C3 C6 C12 89.64(11) . . . ? C3 C6 O1 144.13(13) . . . ? C3 C6 H14 124.9 . . . no C3 C6 C11 75.51(10) . . . ? C3 C6 C11 141.6(1) . . . ? C3 C6 C8 74.89(10) . . . ? H1 C6 H10 133.4 . . . no H1 C6 H3 120.2 . . . no H1 C6 H4 77.5 . . . no H1 C6 H12 122.5 . . . no H1 C6 H2 128.6 . . . no H1 C6 H8 48.9 . . . no H1 C6 H13 90.4 . . . no H1 C6 C1 68.9 . . . no H1 C6 C5 130.9 . . . no H1 C6 H9 116.3 . . . no H1 C6 H11 68.0 . . . no H1 C6 C2 30.6 . . . no H1 C6 C12 74.2 . . . no H1 C6 O1 126.2 . . . no H1 C6 H14 138.4 . . . no H1 C6 C11 64.9 . . . no H1 C6 C11 130.3 . . . no H1 C6 C8 61.1 . . . no H10 C6 H3 102.1 1_556 1_556 1_556 no H10 C6 H4 80.1 1_556 1_556 1_556 no H10 C6 H12 81.7 1_556 1_556 1_556 no H10 C6 H2 82.7 1_556 1_556 1_556 no H10 C6 H8 84.6 1_556 1_556 1_556 no H10 C6 H13 48.6 1_556 1_556 1_556 no H10 C6 C1 139.7 1_556 1_556 1_556 no H10 C6 C5 89.0 1_556 1_556 1_556 no H10 C6 H9 37.0 1_556 1_556 1_556 no H10 C6 H11 89.7 1_556 1_556 1_556 no H10 C6 C2 150.2 1_556 1_556 1_556 no H10 C6 C12 95.7 1_556 1_556 1_556 no H10 C6 O1 49.0 1_556 1_556 1_556 no H10 C6 H14 55.0 1_556 1_556 1_556 no H10 C6 C11 115.8 1_556 1_556 1_556 no H10 C6 C11 6.5 1_556 1_556 1_556 no H10 C6 C8 72.9 1_556 1_556 1_556 no H3 C6 H4 142.7 4 4 4 no H3 C6 H12 79.0 4 4 4 no H3 C6 H2 26.1 4 4 4 no H3 C6 H8 157.7 4 4 4 no H3 C6 H13 121.0 4 4 4 no H3 C6 C1 83.3 4 4 4 no H3 C6 C5 13.5 4 4 4 no H3 C6 H9 122.2 4 4 4 no H3 C6 H11 97.1 4 4 4 no H3 C6 C2 106.1 4 4 4 no H3 C6 C12 81.2 4 4 4 no H3 C6 O1 70.9 4 4 4 no H3 C6 H14 87.3 4 4 4 no H3 C6 C11 73.0 4 4 4 no H3 C6 C11 107.0 4 4 4 no H3 C6 C8 165.0 4 4 4 no H4 C6 H12 64.4 3_556 3_556 3_556 no H4 C6 H2 153.5 3_556 3_556 3_556 no H4 C6 H8 59.0 3_556 3_556 3_556 no H4 C6 H13 88.7 3_556 3_556 3_556 no H4 C6 C1 72.9 3_556 3_556 3_556 no H4 C6 C5 144.0 3_556 3_556 3_556 no H4 C6 H9 44.5 3_556 3_556 3_556 no H4 C6 H11 120.2 3_556 3_556 3_556 no H4 C6 C2 71.7 3_556 3_556 3_556 no H4 C6 C12 136.0 3_556 3_556 3_556 no H4 C6 O1 127.8 3_556 3_556 3_556 no H4 C6 H14 63.3 3_556 3_556 3_556 no H4 C6 C11 139.9 3_556 3_556 3_556 no H4 C6 C11 73.7 3_556 3_556 3_556 no H4 C6 C8 51.5 3_556 3_556 3_556 no H12 C6 H2 93.2 3_656 3_656 3_656 no H12 C6 H8 123.2 3_656 3_656 3_656 no H12 C6 H13 127.7 3_656 3_656 3_656 no H12 C6 C1 59.9 3_656 3_656 3_656 no H12 C6 C5 80.2 3_656 3_656 3_656 no H12 C6 H9 60.9 3_656 3_656 3_656 no H12 C6 H11 169.4 3_656 3_656 3_656 no H12 C6 C2 94.5 3_656 3_656 3_656 no H12 C6 C12 159.0 3_656 3_656 3_656 no H12 C6 O1 111.2 3_656 3_656 3_656 no H12 C6 H14 26.7 3_656 3_656 3_656 no H12 C6 C11 149.4 3_656 3_656 3_656 no H12 C6 C11 78.8 3_656 3_656 3_656 no H12 C6 C8 113.5 3_656 3_656 3_656 no H2 C6 H8 138.9 4 4 4 no H2 C6 H13 95.0 4 4 4 no H2 C6 C1 109.4 4 4 4 no H2 C6 C5 15.5 4 4 4 no H2 C6 H9 113.1 4 4 4 no H2 C6 H11 79.6 4 4 4 no H2 C6 C2 127.1 4 4 4 no H2 C6 C12 65.7 4 4 4 no H2 C6 O1 44.8 4 4 4 no H2 C6 H14 90.3 4 4 4 no H2 C6 C11 66.3 4 4 4 no H2 C6 C11 88.7 4 4 4 no H2 C6 C8 139.9 4 4 4 no H8 C6 H13 49.1 3_556 3_556 3_556 no H8 C6 C1 105.5 3_556 3_556 3_556 no H8 C6 C5 154.3 3_556 3_556 3_556 no H8 C6 H9 75.6 3_556 3_556 3_556 no H8 C6 H11 61.4 3_556 3_556 3_556 no H8 C6 C2 72.8 3_556 3_556 3_556 no H8 C6 C12 77.0 3_556 3_556 3_556 no H8 C6 O1 99.5 3_556 3_556 3_556 no H8 C6 H14 113.4 3_556 3_556 3_556 no H8 C6 C11 84.9 3_556 3_556 3_556 no H8 C6 C11 81.5 3_556 3_556 3_556 no H8 C6 C8 13.5 3_556 3_556 3_556 no H13 C6 C1 154.5 3_556 3_556 3_556 no H13 C6 C5 109.6 3_556 3_556 3_556 no H13 C6 H9 68.4 3_556 3_556 3_556 no H13 C6 H11 46.3 3_556 3_556 3_556 no H13 C6 C2 119.7 3_556 3_556 3_556 no H13 C6 C12 58.9 3_556 3_556 3_556 no H13 C6 O1 51.1 3_556 3_556 3_556 no H13 C6 H14 101.7 3_556 3_556 3_556 no H13 C6 C11 78.7 3_556 3_556 3_556 no H13 C6 C11 49.9 3_556 3_556 3_556 no H13 C6 C8 45.1 3_556 3_556 3_556 no C1 C6 C5 95.51(9) . . . ? C1 C6 H9 106.7 . . . no C1 C6 H11 129.7 . . . no C1 C6 C2 38.25(6) . . . ? C1 C6 C12 124.56(11) . . . ? C1 C6 O1 154.09(11) . . . ? C1 C6 H14 85.9 . . . no C1 C6 C11 104.03(11) . . . ? C1 C6 C11 135.01(11) . . . ? C1 C6 C8 109.79(10) . . . ? C5 C6 H9 112.8 4 4 4 no C5 C6 H11 93.7 4 4 4 no C5 C6 C2 119.61(11) 4 4 4 ? C5 C6 C12 78.91(9) 4 4 4 ? C5 C6 O1 58.58(7) 4 4 4 ? C5 C6 H14 82.3 4 4 4 no C5 C6 C11 75.51(10) 4 4 4 ? C5 C6 C11 94.22(10) 4 4 4 ? C5 C6 C8 154.65(11) 4 4 4 ? H9 C6 H11 114.7 1_556 1_556 1_556 no H9 C6 C2 116.2 1_556 1_556 1_556 no H9 C6 C12 126.5 1_556 1_556 1_556 no H9 C6 O1 86.1 1_556 1_556 1_556 no H9 C6 H14 39.4 1_556 1_556 1_556 no H9 C6 C11 147.0 1_556 1_556 1_556 no H9 C6 C11 30.7 1_556 1_556 1_556 no H9 C6 C8 62.3 1_556 1_556 1_556 no H11 C6 C2 96.0 4_455 4_455 4_455 no H11 C6 C12 16.1 4_455 4_455 4_455 no H11 C6 O1 58.3 4_455 4_455 4_455 no H11 C6 H14 144.3 4_455 4_455 4_455 no H11 C6 C11 32.8 4_455 4_455 4_455 no H11 C6 C11 93.1 4_455 4_455 4_455 no H11 C6 C8 69.1 4_455 4_455 4_455 no C2 C6 C12 97.76(9) . . . ? C2 C6 O1 152.39(10) . . . ? C2 C6 H14 116.8 . . . no C2 C6 C11 81.83(8) . . . ? C2 C6 C11 144.12(12) . . . ? C2 C6 C8 81.82(8) . . . ? C12 C6 O1 54.70(7) 4_455 4_455 4_455 ? C12 C6 H14 145.4 4_455 4_455 4_455 no C12 C6 C11 20.83(6) 4_455 4_455 4_455 ? C12 C6 C11 100.40(11) 4_455 4_455 4_455 ? C12 C6 C8 85.18(8) 4_455 4_455 4_455 ? O1 C6 H14 90.7 4_455 4_455 4_455 no O1 C6 C11 70.98(8) 4_455 4_455 4_455 ? O1 C6 C11 55.39(8) 4_455 4_455 4_455 ? O1 C6 C8 96.10(9) 4_455 4_455 4_455 ? H14 C6 C11 156.4 3_656 3_656 3_656 no H14 C6 C11 52.2 3_656 3_656 3_656 no H14 C6 C8 100.6 3_656 3_656 3_656 no C11 C6 C11 120.93(12) 4_455 4_455 4_455 ? C11 C6 C8 96.12(9) 4_455 4_455 4_455 ? C11 C6 C8 69.26(8) 1_556 1_556 1_556 ? C12 C7 C8 121.4(3) . . . ? C12 C7 N1 119.6(3) . . . ? C12 C7 H8 145.0 . . . no C12 C7 H11 26.9 . . . no C12 C7 C11 30.3(2) . . . ? C12 C7 C9 90.5(2) . . . ? C12 C7 C1 119.4(2) . . . ? C12 C7 C2 110.0(2) . . . ? C12 C7 O1 113.0(2) . . . ? C12 C7 C10 60.4(2) . . . ? C12 C7 H4 103.8 . . . no C12 C7 H3 77.9 . . . no C12 C7 C5 96.7(2) . . . ? C12 C7 H10 23.6 . . . no C12 C7 H7 54.9 . . . no C12 C7 H2 100.8 . . . no C12 C7 C3 113.0(2) . . . ? C12 C7 N2 119.7(2) . . . ? C12 C7 H9 59.4 . . . no C12 C7 C13 101.8(2) . . . ? C12 C7 H2 98.3 . . . no C12 C7 H13 69.8 . . . no C12 C7 H5 125.8 . . . no C8 C7 N1 119.0(3) . . . ? C8 C7 H8 24.0 . . . no C8 C7 H11 148.3 . . . no C8 C7 C11 91.1(2) . . . ? C8 C7 C9 30.9(2) . . . ? C8 C7 C1 111.2(2) . . . ? C8 C7 C2 120.5(2) . . . ? C8 C7 O1 98.7(2) . . . ? C8 C7 C10 61.0(2) . . . ? C8 C7 H4 93.0 . . . no C8 C7 H3 117.7 . . . no C8 C7 C5 110.6(2) . . . ? C8 C7 H10 97.9 . . . no C8 C7 H7 106.2 . . . no C8 C7 H2 61.7 . . . no C8 C7 C3 122.4(2) . . . ? C8 C7 N2 115.5(2) . . . ? C8 C7 H9 62.0 . . . no C8 C7 C13 19.7(2) . . . ? C8 C7 H2 111.1 . . . no C8 C7 H13 152.6 . . . no C8 C7 H5 44.3 . . . no N1 C7 H8 95.3 . . . no N1 C7 H11 92.7 . . . no N1 C7 C11 149.9(2) . . . ? N1 C7 C9 149.9(2) . . . ? N1 C7 C1 30.66(10) . . . ? N1 C7 C2 28.50(10) . . . ? N1 C7 O1 57.63(11) . . . ? N1 C7 C10 178.9(2) . . . ? N1 C7 H4 71.4 . . . no N1 C7 H3 73.8 . . . no N1 C7 C5 60.17(12) . . . ? N1 C7 H10 143.1 . . . no N1 C7 H7 108.9 . . . no N1 C7 H2 108.2 . . . no N1 C7 C3 17.81(9) . . . ? N1 C7 N2 20.11(9) . . . ? N1 C7 H9 178.7 . . . no N1 C7 C13 138.6(2) . . . ? N1 C7 H2 57.7 . . . no N1 C7 H13 57.3 . . . no N1 C7 H5 96.6 . . . no H8 C7 H11 171.4 . . . no H8 C7 C11 114.8 . . . no H8 C7 C9 54.8 . . . no H8 C7 C1 88.8 . . . no H8 C7 C2 102.0 . . . no H8 C7 O1 82.2 . . . no H8 C7 C10 84.8 . . . no H8 C7 H4 89.0 . . . no H8 C7 H3 117.8 . . . no H8 C7 C5 103.6 . . . no H8 C7 H10 121.5 . . . no H8 C7 H7 113.9 . . . no H8 C7 H2 62.6 . . . no H8 C7 C3 101.2 . . . no H8 C7 N2 92.0 . . . no H8 C7 H9 85.8 . . . no H8 C7 C13 43.6 . . . no H8 C7 H2 103.0 . . . no H8 C7 H13 136.7 . . . no H8 C7 H5 44.6 . . . no H11 C7 C11 57.2 . . . no H11 C7 C9 117.3 . . . no H11 C7 C1 96.5 . . . no H11 C7 C2 86.6 . . . no H11 C7 O1 99.5 . . . no H11 C7 C10 87.3 . . . no H11 C7 H4 96.6 . . . no H11 C7 H3 67.7 . . . no H11 C7 C5 83.2 . . . no H11 C7 H10 50.4 . . . no H11 C7 H7 60.1 . . . no H11 C7 H2 111.7 . . . no H11 C7 C3 87.5 . . . no H11 C7 N2 94.5 . . . no H11 C7 H9 86.2 . . . no H11 C7 C13 128.6 . . . no H11 C7 H2 84.0 . . . no H11 C7 H13 47.1 . . . no H11 C7 H5 137.4 . . . no C11 C7 C9 60.2(1) . . . ? C11 C7 C1 141.8(2) . . . ? C11 C7 C2 134.8(2) . . . ? C11 C7 O1 122.86(13) . . . ? C11 C7 C10 30.08(11) . . . ? C11 C7 H4 108.4 . . . no C11 C7 H3 92.0 . . . no C11 C7 C5 110.45(13) . . . ? C11 C7 H10 6.8 . . . no C11 C7 H7 59.1 . . . no C11 C7 H2 86.2 . . . no C11 C7 C3 140.8(2) . . . ? C11 C7 N2 146.4(2) . . . ? C11 C7 H9 29.1 . . . no C11 C7 C13 71.46(13) . . . ? C11 C7 H2 112.8 . . . no C11 C7 H13 96.8 . . . no C11 C7 H5 105.3 . . . no C9 C7 C1 136.0(2) . . . ? C9 C7 C2 143.1(2) . . . ? C9 C7 O1 114.38(12) . . . ? C9 C7 C10 30.07(10) . . . ? C9 C7 H4 101.7 . . . no C9 C7 H3 114.7 . . . no C9 C7 C5 118.79(12) . . . ? C9 C7 H10 66.9 . . . no C9 C7 H7 88.9 . . . no C9 C7 H2 63.7 . . . no C9 C7 C3 149.5(1) . . . ? C9 C7 N2 143.49(13) . . . ? C9 C7 H9 31.1 . . . no C9 C7 C13 11.33(10) . . . ? C9 C7 H2 120.5 . . . no C9 C7 H13 146.4 . . . no C9 C7 H5 60.8 . . . no C1 C7 C2 59.13(11) . . . ? C1 C7 O1 26.99(7) . . . ? C1 C7 C10 150.46(13) . . . ? C1 C7 H4 101.2 . . . no C1 C7 H3 103.3 . . . no C1 C7 C5 90.82(12) . . . ? C1 C7 H10 137.7 . . . no C1 C7 H7 84.5 . . . no C1 C7 H2 78.6 . . . no C1 C7 C3 48.33(9) . . . ? C1 C7 N2 10.60(7) . . . ? C1 C7 H9 150.3 . . . no C1 C7 C13 128.01(13) . . . ? C1 C7 H2 88.4 . . . no C1 C7 H13 49.9 . . . no C1 C7 H5 112.2 . . . no C2 C7 O1 86.11(11) . . . ? C2 C7 C10 150.38(13) . . . ? C2 C7 H4 44.8 . . . no C2 C7 H3 46.1 . . . no C2 C7 C5 31.72(9) . . . ? C2 C7 H10 129.4 . . . no C2 C7 H7 128.0 . . . no C2 C7 H2 135.9 . . . no C2 C7 C3 10.86(7) . . . ? C2 C7 N2 48.53(8) . . . ? C2 C7 H9 150.5 . . . no C2 C7 C13 135.11(13) . . . ? C2 C7 H2 29.3 . . . no C2 C7 H13 70.5 . . . no C2 C7 H5 82.5 . . . no O1 C7 C10 123.49(11) . . . ? O1 C7 H4 126.9 . . . no O1 C7 H3 129.4 . . . no O1 C7 C5 117.80(13) . . . ? O1 C7 H10 121.7 . . . no O1 C7 H7 64.2 . . . no O1 C7 H2 52.4 . . . no O1 C7 C3 75.31(9) . . . ? O1 C7 N2 37.58(6) . . . ? O1 C7 H9 123.3 . . . no O1 C7 C13 109.89(10) . . . ? O1 C7 H2 115.3 . . . no O1 C7 H13 55.2 . . . no O1 C7 H5 120.5 . . . no C10 C7 H4 107.4 . . . no C10 C7 H3 105.2 . . . no C10 C7 C5 118.71(12) . . . ? C10 C7 H10 36.8 . . . no C10 C7 H7 72.0 . . . no C10 C7 H2 72.8 . . . no C10 C7 C3 161.10(11) . . . ? C10 C7 N2 161.02(10) . . . ? C10 C7 H9 1.1 . . . no C10 C7 C13 41.38(11) . . . ? C10 C7 H2 121.2 . . . no C10 C7 H13 123.4 . . . no C10 C7 H5 82.6 . . . no H4 C7 H3 28.9 . . . no H4 C7 C5 18.0 . . . no H4 C7 H10 107.5 . . . no H4 C7 H7 156.6 . . . no H4 C7 H2 151.6 . . . no H4 C7 C3 55.3 . . . no H4 C7 N2 91.2 . . . no H4 C7 H9 107.9 . . . no H4 C7 C13 97.9 . . . no H4 C7 H2 19.2 . . . no H4 C7 H13 109.2 . . . no H4 C7 H5 48.8 . . . no H3 C7 C5 19.2 . . . no H3 C7 H10 88.5 . . . no H3 C7 H7 127.7 . . . no H3 C7 H2 178.0 . . . no H3 C7 C3 56.1 . . . no H3 C7 N2 92.9 . . . no H3 C7 H9 105.1 . . . no H3 C7 C13 115.9 . . . no H3 C7 H2 21.2 . . . no H3 C7 H13 88.3 . . . no H3 C7 H5 75.3 . . . no C5 C7 H10 107.4 . . . no C5 C7 H7 142.0 . . . no C5 C7 H2 162.4 . . . no C5 C7 C3 42.56(8) . . . ? C5 C7 N2 80.24(9) . . . ? C5 C7 H9 118.9 . . . no C5 C7 C13 115.79(11) . . . ? C5 C7 H2 2.5 . . . no C5 C7 H13 91.2 . . . no C5 C7 H5 66.3 . . . no H10 C7 H7 57.5 . . . no H10 C7 H2 89.7 . . . no H10 C7 C3 134.7 . . . no H10 C7 N2 141.0 . . . no H10 C7 H9 35.8 . . . no H10 C7 C13 78.2 . . . no H10 C7 H2 109.6 . . . no H10 C7 H13 90.9 . . . no H10 C7 H5 110.0 . . . no H7 C7 H2 51.6 4_554 4_554 4_554 no H7 C7 C3 120.2 4_554 4_554 4_554 no H7 C7 N2 92.4 4_554 4_554 4_554 no H7 C7 H9 71.3 4_554 4_554 4_554 no H7 C7 C13 96.1 4_554 4_554 4_554 no H7 C7 H2 142.1 4_554 4_554 4_554 no H7 C7 H13 57.5 4_554 4_554 4_554 no H7 C7 H5 149.1 4_554 4_554 4_554 no H2 C7 C3 125.9 1_655 1_655 1_655 no H2 C7 N2 89.0 1_655 1_655 1_655 no H2 C7 H9 73.0 1_655 1_655 1_655 no H2 C7 C13 62.8 1_655 1_655 1_655 no H2 C7 H2 160.5 1_655 1_655 1_655 no H2 C7 H13 92.6 1_655 1_655 1_655 no H2 C7 H5 104.5 1_655 1_655 1_655 no C3 C7 N2 37.72(6) . . . ? C3 C7 H9 161.1 . . . no C3 C7 C13 139.67(11) . . . ? C3 C7 H2 40.1 . . . no C3 C7 H13 63.6 . . . no C3 C7 H5 89.1 . . . no N2 C7 H9 160.8 . . . no N2 C7 C13 134.01(10) . . . ? N2 C7 H2 77.8 . . . no N2 C7 H13 50.2 . . . no N2 C7 H5 108.0 . . . no H9 C7 C13 42.4 . . . no H9 C7 H2 121.3 . . . no H9 C7 H13 122.3 . . . no H9 C7 H5 83.6 . . . no C13 C7 H2 117.1 . . . no C13 C7 H13 152.8 . . . no C13 C7 H5 53.0 . . . no H2 C7 H13 90.0 . . . no H2 C7 H5 66.9 . . . no H13 C7 H5 152.6 2 2 2 no H8 C8 C7 118.6 . . . no H8 C8 C9 122.0 . . . no H8 C8 C10 151.6 . . . no H8 C8 C12 147.1 . . . no H8 C8 N1 87.6 . . . no H8 C8 C13 91.6 . . . no H8 C8 H12 69.8 . . . no H8 C8 C11 171.6 . . . no H8 C8 H13 88.2 . . . no H8 C8 H5 67.7 . . . no H8 C8 H2 83.9 . . . no H8 C8 H4 96.3 . . . no H8 C8 O1 76.9 . . . no H8 C8 C1 76.2 . . . no H8 C8 H9 143.9 . . . no H8 C8 H11 137.4 . . . no H8 C8 C2 88.4 . . . no H8 C8 H14 100.3 . . . no H8 C8 H1 30.2 . . . no H8 C8 C5 99.9 . . . no H8 C8 H3 114.8 . . . no H8 C8 H10 172.2 . . . no H8 C8 O1 7.4 . . . no H8 C8 C6 65.6 . . . no C7 C8 C9 118.8(3) . . . ? C7 C8 C10 88.4(2) . . . ? C7 C8 C12 29.1(2) . . . ? C7 C8 N1 31.4(2) . . . ? C7 C8 C13 149.7(2) . . . ? C7 C8 H12 167.0 . . . no C7 C8 C11 59.0(2) . . . ? C7 C8 H13 149.4 . . . no C7 C8 H5 117.2 . . . no C7 C8 H2 94.9 . . . no C7 C8 H4 61.0 . . . no C7 C8 O1 56.0(2) . . . ? C7 C8 C1 45.2(2) . . . ? C7 C8 H9 96.3 . . . no C7 C8 H11 19.1 . . . no C7 C8 C2 38.8(2) . . . ? C7 C8 H14 139.7 . . . no C7 C8 H1 106.6 . . . no C7 C8 C5 48.0(1) . . . ? C7 C8 H3 42.6 . . . no C7 C8 H10 61.0 . . . no C7 C8 O1 122.2(2) . . . ? C7 C8 C6 113.0(2) . . . ? C9 C8 C10 30.4(2) . . . ? C9 C8 C12 89.8(2) . . . ? C9 C8 N1 150.2(2) . . . ? C9 C8 C13 30.9(2) . . . ? C9 C8 H12 52.2 . . . no C9 C8 C11 59.9(2) . . . ? C9 C8 H13 40.9 . . . no C9 C8 H5 93.1 . . . no C9 C8 H2 83.7 . . . no C9 C8 H4 118.1 . . . no C9 C8 O1 132.4(2) . . . ? C9 C8 C1 150.6(2) . . . ? C9 C8 H9 22.5 . . . no C9 C8 H11 99.8 . . . no C9 C8 C2 145.9(2) . . . ? C9 C8 H14 21.8 . . . no C9 C8 H1 130.0 . . . no C9 C8 C5 124.5(2) . . . ? C9 C8 H3 112.3 . . . no C9 C8 H10 57.8 . . . no C9 C8 O1 117.1(2) . . . ? C9 C8 C6 98.8(2) . . . ? C10 C8 C12 59.3(1) . . . ? C10 C8 N1 119.8(2) . . . ? C10 C8 C13 61.3(2) . . . ? C10 C8 H12 82.2 . . . no C10 C8 C11 29.44(11) . . . ? C10 C8 H13 68.7 . . . no C10 C8 H5 109.3 . . . no C10 C8 H2 85.3 . . . no C10 C8 H4 105.2 . . . no C10 C8 O1 116.3(1) . . . ? C10 C8 C1 125.8(2) . . . ? C10 C8 H9 7.9 . . . no C10 C8 H11 69.4 . . . no C10 C8 C2 119.8(2) . . . ? C10 C8 H14 51.7 . . . no C10 C8 H1 154.4 . . . no C10 C8 C5 105.25(13) . . . ? C10 C8 H3 90.7 . . . no C10 C8 H10 27.4 . . . no C10 C8 O1 145.7(2) . . . ? C10 C8 C6 113.86(12) . . . ? C12 C8 N1 60.44(12) . . . ? C12 C8 C13 120.6(2) . . . ? C12 C8 H12 140.6 . . . no C12 C8 C11 29.90(10) . . . ? C12 C8 H13 124.3 . . . no C12 C8 H5 123.6 . . . no C12 C8 H2 92.0 . . . no C12 C8 H4 73.0 . . . no C12 C8 O1 74.68(12) . . . ? C12 C8 C1 71.27(12) . . . ? C12 C8 H9 67.3 . . . no C12 C8 H11 10.0 . . . no C12 C8 C2 64.57(11) . . . ? C12 C8 H14 110.8 . . . no C12 C8 H1 133.2 . . . no C12 C8 C5 63.34(11) . . . ? C12 C8 H3 51.0 . . . no C12 C8 H10 31.9 . . . no C12 C8 O1 149.3(1) . . . ? C12 C8 C6 122.08(11) . . . ? N1 C8 C13 177.6(1) . . . ? N1 C8 H12 156.7 . . . no N1 C8 C11 90.3(1) . . . ? N1 C8 H13 158.9 . . . no N1 C8 H5 102.4 . . . no N1 C8 H2 97.4 . . . no N1 C8 H4 55.5 . . . no N1 C8 O1 44.92(7) . . . ? N1 C8 C1 24.24(6) . . . ? N1 C8 H9 127.7 . . . no N1 C8 H11 50.4 . . . no N1 C8 C2 20.08(6) . . . ? N1 C8 H14 170.3 . . . no N1 C8 H1 77.0 . . . no N1 C8 C5 43.50(8) . . . ? N1 C8 H3 49.3 . . . no N1 C8 H10 92.4 . . . no N1 C8 O1 92.01(10) . . . ? N1 C8 C6 96.81(10) . . . ? C13 C8 H12 23.2 . . . no C13 C8 C11 90.7(2) . . . ? C13 C8 H13 18.7 . . . no C13 C8 H5 75.2 . . . no C13 C8 H2 84.8 . . . no C13 C8 H4 122.4 . . . no C13 C8 O1 137.07(11) . . . ? C13 C8 C1 157.34(12) . . . ? C13 C8 H9 53.4 . . . no C13 C8 H11 130.6 . . . no C13 C8 C2 157.62(13) . . . ? C13 C8 H14 11.8 . . . no C13 C8 H1 101.2 . . . no C13 C8 C5 134.50(12) . . . ? C13 C8 H3 129.3 . . . no C13 C8 H10 88.7 . . . no C13 C8 O1 87.49(12) . . . ? C13 C8 C6 80.78(12) . . . ? H12 C8 C11 111.2 . . . no H12 C8 H13 31.7 . . . no H12 C8 H5 74.6 . . . no H12 C8 H2 75.5 . . . no H12 C8 H4 130.3 . . . no H12 C8 O1 120.8 . . . no H12 C8 C1 136.7 . . . no H12 C8 H9 74.3 . . . no H12 C8 H11 150.2 . . . no H12 C8 C2 154.0 . . . no H12 C8 H14 30.5 . . . no H12 C8 H1 85.4 . . . no H12 C8 C5 143.5 . . . no H12 C8 H3 145.8 . . . no H12 C8 H10 109.2 . . . no H12 C8 O1 64.9 . . . no H12 C8 C6 79.2 . . . no C11 C8 H13 96.5 . . . no C11 C8 H5 120.7 . . . no C11 C8 H2 88.3 . . . no C11 C8 H4 89.3 . . . no C11 C8 O1 95.97(13) . . . ? C11 C8 C1 98.9(1) . . . ? C11 C8 H9 37.4 . . . no C11 C8 H11 39.9 . . . no C11 C8 C2 92.50(13) . . . ? C11 C8 H14 81.0 . . . no C11 C8 H1 156.1 . . . no C11 C8 C5 84.14(12) . . . ? C11 C8 H3 69.5 . . . no C11 C8 H10 2.1 . . . no C11 C8 O1 165.75(11) . . . ? C11 C8 C6 122.70(11) . . . ? H13 C8 H5 57.0 . . . no H13 C8 H2 102.8 . . . no H13 C8 H4 104.5 . . . no H13 C8 O1 152.5 . . . no H13 C8 C1 164.4 . . . no H13 C8 H9 61.5 . . . no H13 C8 H11 133.3 . . . no H13 C8 C2 139.1 . . . no H13 C8 H14 28.9 . . . no H13 C8 H1 89.2 . . . no H13 C8 C5 117.2 . . . no H13 C8 H3 115.0 . . . no H13 C8 H10 94.4 . . . no H13 C8 O1 86.3 . . . no H13 C8 C6 62.7 . . . no H5 C8 H2 144.3 3_556 3_556 3_556 no H5 C8 H4 56.3 3_556 3_556 3_556 no H5 C8 O1 133.1 3_556 3_556 3_556 no H5 C8 C1 116.0 3_556 3_556 3_556 no H5 C8 H9 105.7 3_556 3_556 3_556 no H5 C8 H11 122.2 3_556 3_556 3_556 no H5 C8 C2 84.2 3_556 3_556 3_556 no H5 C8 H14 85.9 3_556 3_556 3_556 no H5 C8 H1 45.4 3_556 3_556 3_556 no H5 C8 C5 69.2 3_556 3_556 3_556 no H5 C8 H3 76.4 3_556 3_556 3_556 no H5 C8 H10 119.8 3_556 3_556 3_556 no H5 C8 O1 72.5 3_556 3_556 3_556 no H5 C8 C6 5.8 3_556 3_556 3_556 no H2 C8 H4 152.7 1_655 1_655 1_655 no H2 C8 O1 53.2 1_655 1_655 1_655 no H2 C8 C1 75.0 1_655 1_655 1_655 no H2 C8 H9 84.3 1_655 1_655 1_655 no H2 C8 H11 93.3 1_655 1_655 1_655 no H2 C8 C2 117.4 1_655 1_655 1_655 no H2 C8 H14 78.0 1_655 1_655 1_655 no H2 C8 H1 113.1 1_655 1_655 1_655 no H2 C8 C5 139.8 1_655 1_655 1_655 no H2 C8 H3 137.5 1_655 1_655 1_655 no H2 C8 H10 88.4 1_655 1_655 1_655 no H2 C8 O1 77.5 1_655 1_655 1_655 no H2 C8 C6 145.7 1_655 1_655 1_655 no H4 C8 O1 100.1 . . . no H4 C8 C1 78.5 . . . no H4 C8 H9 109.4 . . . no H4 C8 H11 68.2 . . . no H4 C8 C2 35.6 . . . no H4 C8 H14 128.3 . . . no H4 C8 H1 66.9 . . . no H4 C8 C5 13.3 . . . no H4 C8 H3 22.0 . . . no H4 C8 H10 90.1 . . . no H4 C8 O1 103.6 . . . no H4 C8 C6 52.4 . . . no O1 C8 C1 21.88(5) . . . ? O1 C8 H9 120.9 . . . no O1 C8 H11 67.9 . . . no O1 C8 C2 64.52(8) . . . ? O1 C8 H14 131.2 . . . no O1 C8 H1 89.3 . . . no O1 C8 C5 88.42(9) . . . ? O1 C8 H3 92.4 . . . no O1 C8 H10 97.7 . . . no O1 C8 O1 76.02(8) . . . ? O1 C8 C6 127.74(10) . . . ? C1 C8 H9 132.6 . . . no C1 C8 H11 62.2 . . . no C1 C8 C2 42.99(7) . . . ? C1 C8 H14 153.1 . . . no C1 C8 H1 77.8 . . . no C1 C8 C5 67.33(9) . . . ? C1 C8 H3 73.4 . . . no C1 C8 H10 100.9 . . . no C1 C8 O1 78.15(8) . . . ? C1 C8 C6 110.25(10) . . . ? H9 C8 H11 77.3 . . . no H9 C8 C2 127.1 . . . no H9 C8 H14 43.8 . . . no H9 C8 H1 149.2 . . . no H9 C8 C5 111.0 . . . no H9 C8 H3 96.7 . . . no H9 C8 H10 35.3 . . . no H9 C8 O1 138.3 . . . no H9 C8 C6 110.7 . . . no H11 C8 C2 55.4 . . . no H11 C8 H14 120.8 . . . no H11 C8 H1 124.1 . . . no H11 C8 C5 57.1 . . . no H11 C8 H3 46.5 . . . no H11 C8 H10 42.0 . . . no H11 C8 O1 140.3 . . . no H11 C8 C6 119.6 . . . no C2 C8 H14 163.3 . . . no C2 C8 H1 68.8 . . . no C2 C8 C5 24.59(6) . . . ? C2 C8 H3 34.1 . . . no C2 C8 H10 94.3 . . . no C2 C8 O1 94.53(8) . . . ? C2 C8 C6 78.85(8) . . . ? H14 C8 H1 112.6 . . . no H14 C8 C5 138.7 . . . no H14 C8 H3 129.9 . . . no H14 C8 H10 79.0 . . . no H14 C8 O1 95.3 . . . no H14 C8 C6 91.7 . . . no H1 C8 C5 72.7 3_556 3_556 3_556 no H1 C8 H3 87.1 3_556 3_556 3_556 no H1 C8 H10 156.9 3_556 3_556 3_556 no H1 C8 O1 37.4 3_556 3_556 3_556 no H1 C8 C6 41.4 3_556 3_556 3_556 no C5 C8 H3 14.9 . . . no C5 C8 H10 85.4 . . . no C5 C8 O1 107.08(9) . . . ? C5 C8 C6 64.99(8) . . . ? H3 C8 H10 70.7 . . . no H3 C8 O1 122.0 . . . no H3 C8 C6 73.2 . . . no H10 C8 O1 165.6 . . . no H10 C8 C6 122.0 . . . no O1 C8 C6 70.95(8) 3_656 3_656 3_656 ? C10 C9 C8 117.9(3) . . . ? C10 C9 C13 122.1(3) . . . ? C10 C9 H13 122.3 . . . no C10 C9 H8 139.9 . . . no C10 C9 H9 24.5 . . . no C10 C9 H12 144.6 . . . no C10 C9 H14 97.0 . . . no C10 C9 C11 28.4(2) . . . ? C10 C9 C7 87.7(2) . . . ? C10 C9 C12 58.3(2) . . . ? C10 C9 H2 100.3 . . . no C10 C9 H10 17.1 . . . no C10 C9 H5 131.0 . . . no C10 C9 H10 96.1 . . . no C10 C9 H9 79.3 . . . no C10 C9 N1 98.9(2) . . . ? C10 C9 H4 101.1 . . . no C10 C9 C11 80.4(2) . . . ? C10 C9 H11 59.1 . . . no C10 C9 H3 81.9 . . . no C10 C9 H9 77.3 . . . no C10 C9 C5 95.5(2) . . . ? C10 C9 C10 69.0(2) . . . ? C10 C9 H14 43.0 . . . no C8 C9 C13 120.0(3) . . . ? C8 C9 H13 112.4 . . . no C8 C9 H8 22.4 . . . no C8 C9 H9 142.4 . . . no C8 C9 H12 95.5 . . . no C8 C9 H14 144.1 . . . no C8 C9 C11 89.5(2) . . . ? C8 C9 C7 30.2(2) . . . ? C8 C9 C12 59.6(2) . . . ? C8 C9 H2 70.5 . . . no C8 C9 H10 100.8 . . . no C8 C9 H5 62.5 . . . no C8 C9 H10 98.9 . . . no C8 C9 H9 132.4 . . . no C8 C9 N1 19.0(2) . . . ? C8 C9 H4 90.9 . . . no C8 C9 C11 108.5(2) . . . ? C8 C9 H11 58.8 . . . no C8 C9 H3 92.3 . . . no C8 C9 H9 83.0 . . . no C8 C9 C5 82.9(1) . . . ? C8 C9 C10 98.1(2) . . . ? C8 C9 H14 128.0 . . . no C13 C9 H13 25.7 . . . no C13 C9 H8 98.0 . . . no C13 C9 H9 97.6 . . . no C13 C9 H12 27.8 . . . no C13 C9 H14 27.1 . . . no C13 C9 C11 150.4(3) . . . ? C13 C9 C7 150.2(3) . . . ? C13 C9 C12 177.7(2) . . . ? C13 C9 H2 100.0 . . . no C13 C9 H10 139.2 . . . no C13 C9 H5 77.1 . . . no C13 C9 H10 73.6 . . . no C13 C9 H9 63.8 . . . no C13 C9 N1 138.9(2) . . . ? C13 C9 H4 80.1 . . . no C13 C9 C11 80.2(2) . . . ? C13 C9 H11 177.3 . . . no C13 C9 H3 97.5 . . . no C13 C9 H9 107.7 . . . no C13 C9 C5 93.2(2) . . . ? C13 C9 C10 100.8(2) . . . ? C13 C9 H14 98.3 . . . no H13 C9 H8 94.5 . . . no H13 C9 H9 101.2 . . . no H13 C9 H12 43.4 . . . no H13 C9 H14 46.0 . . . no H13 C9 C11 143.8 . . . no H13 C9 C7 137.0 . . . no H13 C9 C12 152.1 . . . no H13 C9 H2 122.4 . . . no H13 C9 H10 135.7 . . . no H13 C9 H5 56.0 . . . no H13 C9 H10 48.6 . . . no H13 C9 H9 87.4 . . . no H13 C9 N1 128.0 . . . no H13 C9 H4 104.8 . . . no H13 C9 C11 57.6 . . . no H13 C9 H11 151.8 . . . no H13 C9 H3 123.1 . . . no H13 C9 H9 82.6 . . . no H13 C9 C5 117.6 . . . no H13 C9 C10 77.8 . . . no H13 C9 H14 116.5 . . . no H8 C9 H9 164.0 . . . no H8 C9 H12 73.1 . . . no H8 C9 H14 121.7 . . . no H8 C9 C11 111.6 . . . no H8 C9 C7 52.5 . . . no H8 C9 C12 81.8 . . . no H8 C9 H2 67.8 . . . no H8 C9 H10 122.9 . . . no H8 C9 H5 55.5 . . . no H8 C9 H10 97.4 . . . no H8 C9 H9 121.4 . . . no H8 C9 N1 41.3 . . . no H8 C9 H4 82.3 . . . no H8 C9 C11 111.3 . . . no H8 C9 H11 81.0 . . . no H8 C9 H3 91.5 . . . no H8 C9 H9 93.8 . . . no H8 C9 C5 78.8 . . . no H8 C9 C10 108.3 . . . no H8 C9 H14 135.9 . . . no H9 C9 H12 121.0 . . . no H9 C9 H14 72.7 . . . no H9 C9 C11 53.0 . . . no H9 C9 C7 112.2 . . . no H9 C9 C12 82.8 . . . no H9 C9 H2 105.6 . . . no H9 C9 H10 41.7 . . . no H9 C9 H5 132.7 . . . no H9 C9 H10 90.7 . . . no H9 C9 H9 63.0 . . . no H9 C9 N1 123.5 . . . no H9 C9 H4 96.6 . . . no H9 C9 C11 75.3 . . . no H9 C9 H11 83.6 . . . no H9 C9 H3 82.7 . . . no H9 C9 H9 85.2 . . . no H9 C9 C5 96.5 . . . no H9 C9 C10 72.4 . . . no H9 C9 H14 36.8 . . . no H12 C9 H14 48.6 . . . no H12 C9 C11 167.2 . . . no H12 C9 C7 125.0 . . . no H12 C9 C12 152.9 . . . no H12 C9 H2 79.2 . . . no H12 C9 H10 160.1 . . . no H12 C9 H5 73.2 . . . no H12 C9 H10 89.3 . . . no H12 C9 H9 69.1 . . . no H12 C9 N1 114.2 . . . no H12 C9 H4 65.0 . . . no H12 C9 C11 100.7 . . . no H12 C9 H11 152.2 . . . no H12 C9 H3 85.8 . . . no H12 C9 H9 120.8 . . . no H12 C9 C5 76.4 . . . no H12 C9 C10 120.1 . . . no H12 C9 H14 107.6 . . . no H14 C9 C11 125.1 . . . no H14 C9 C7 170.3 . . . no H14 C9 C12 154.1 . . . no H14 C9 H2 96.5 . . . no H14 C9 H10 114.0 . . . no H14 C9 H5 101.7 . . . no H14 C9 H10 84.7 . . . no H14 C9 H9 42.4 . . . no H14 C9 N1 162.2 . . . no H14 C9 H4 73.3 . . . no H14 C9 C11 84.2 . . . no H14 C9 H11 154.9 . . . no H14 C9 H3 84.0 . . . no H14 C9 H9 114.9 . . . no H14 C9 C5 85.7 . . . no H14 C9 C10 102.4 . . . no H14 C9 H14 72.1 . . . no C11 C9 C7 59.26(13) . . . ? C11 C9 C12 29.83(10) . . . ? C11 C9 H2 91.4 . . . no C11 C9 H10 11.3 . . . no C11 C9 H5 119.4 . . . no C11 C9 H10 101.6 . . . no C11 C9 H9 98.9 . . . no C11 C9 N1 70.51(11) . . . ? C11 C9 H4 103.2 . . . no C11 C9 C11 88.82(13) . . . ? C11 C9 H11 30.7 . . . no C11 C9 H3 82.2 . . . no C11 C9 H9 71.4 . . . no C11 C9 C5 92.55(11) . . . ? C11 C9 C10 70.61(12) . . . ? C11 C9 H14 60.4 . . . no C7 C9 C12 29.43(9) . . . ? C7 C9 H2 74.3 . . . no C7 C9 H10 70.5 . . . no C7 C9 H5 81.3 . . . no C7 C9 H10 103.3 . . . no C7 C9 H9 131.3 . . . no C7 C9 N1 11.26(9) . . . ? C7 C9 H4 97.5 . . . no C7 C9 C11 105.05(11) . . . ? C7 C9 H11 28.6 . . . no C7 C9 H3 88.3 . . . no C7 C9 H9 74.4 . . . no C7 C9 C5 85.40(10) . . . ? C7 C9 C10 87.17(10) . . . ? C7 C9 H14 106.4 . . . no C12 C9 H2 82.0 . . . no C12 C9 H10 41.1 . . . no C12 C9 H5 101.0 . . . no C12 C9 H10 104.1 . . . no C12 C9 H9 118.2 . . . no C12 C9 N1 40.68(9) . . . ? C12 C9 H4 102.1 . . . no C12 C9 C11 97.77(12) . . . ? C12 C9 H11 0.8 . . . no C12 C9 H3 84.8 . . . no C12 C9 H9 70.1 . . . no C12 C9 C5 89.00(10) . . . ? C12 C9 C10 77.19(11) . . . ? C12 C9 H14 83.3 . . . no H2 C9 H10 95.5 1_655 1_655 1_655 no H2 C9 H5 121.7 1_655 1_655 1_655 no H2 C9 H10 163.3 1_655 1_655 1_655 no H2 C9 H9 62.5 1_655 1_655 1_655 no H2 C9 N1 72.8 1_655 1_655 1_655 no H2 C9 H4 23.3 1_655 1_655 1_655 no H2 C9 C11 179.0 1_655 1_655 1_655 no H2 C9 H11 81.9 1_655 1_655 1_655 no H2 C9 H3 23.7 1_655 1_655 1_655 no H2 C9 H9 148.7 1_655 1_655 1_655 no H2 C9 C5 12.4 1_655 1_655 1_655 no H2 C9 C10 159.2 1_655 1_655 1_655 no H2 C9 H14 69.2 1_655 1_655 1_655 no H10 C9 H5 124.7 . . . no H10 C9 H10 99.3 . . . no H10 C9 H9 91.4 . . . no H10 C9 N1 81.8 . . . no H10 C9 H4 103.2 . . . no H10 C9 C11 84.9 . . . no H10 C9 H11 41.9 . . . no H10 C9 H3 82.3 . . . no H10 C9 H9 72.9 . . . no H10 C9 C5 94.3 . . . no H10 C9 C10 68.9 . . . no H10 C9 H14 53.0 . . . no H5 C9 H10 42.3 3_556 3_556 3_556 no H5 C9 H9 140.3 3_556 3_556 3_556 no H5 C9 N1 73.5 3_556 3_556 3_556 no H5 C9 H4 127.6 3_556 3_556 3_556 no H5 C9 C11 57.4 3_556 3_556 3_556 no H5 C9 H11 100.3 3_556 3_556 3_556 no H5 C9 H3 144.5 3_556 3_556 3_556 no H5 C9 H9 53.8 3_556 3_556 3_556 no H5 C9 C5 130.5 3_556 3_556 3_556 no H5 C9 C10 62.9 3_556 3_556 3_556 no H5 C9 H14 168.6 3_556 3_556 3_556 no H10 C9 H9 124.5 3 3 3 no H10 C9 N1 101.5 3 3 3 no H10 C9 H4 153.4 3 3 3 no H10 C9 C11 15.9 3 3 3 no H10 C9 H11 104.0 3 3 3 no H10 C9 H3 168.2 3 3 3 no H10 C9 H9 34.1 3 3 3 no H10 C9 C5 165.8 3 3 3 no H10 C9 C10 31.0 3 3 3 no H10 C9 H14 126.5 3 3 3 no H9 C9 N1 134.0 3_655 3_655 3_655 no H9 C9 H4 41.6 3_655 3_655 3_655 no H9 C9 C11 118.4 3_655 3_655 3_655 no H9 C9 H11 118.8 3_655 3_655 3_655 no H9 C9 H3 43.7 3_655 3_655 3_655 no H9 C9 H9 144.1 3_655 3_655 3_655 no H9 C9 C5 50.1 3_655 3_655 3_655 no H9 C9 C10 129.0 3_655 3_655 3_655 no H9 C9 H14 38.5 3_655 3_655 3_655 no N1 C9 H4 95.7 . . . no N1 C9 C11 106.38(9) . . . ? N1 C9 H11 39.9 . . . no N1 C9 H3 90.3 . . . no N1 C9 H9 76.7 . . . no N1 C9 C5 84.82(7) . . . ? N1 C9 C10 90.79(8) . . . ? N1 C9 H14 115.3 . . . no H4 C9 C11 157.4 1_655 1_655 1_655 no H4 C9 H11 102.2 1_655 1_655 1_655 no H4 C9 H3 21.0 1_655 1_655 1_655 no H4 C9 H9 171.8 1_655 1_655 1_655 no H4 C9 C5 13.2 1_655 1_655 1_655 no H4 C9 C10 169.0 1_655 1_655 1_655 no H4 C9 H14 60.8 1_655 1_655 1_655 no C11 C9 H11 97.9 3 3 3 no C11 C9 H3 157.3 3 3 3 no C11 C9 H9 30.7 3 3 3 no C11 C9 C5 168.49(12) 3 3 3 ? C11 C9 C10 20.58(7) 3 3 3 ? C11 C9 H14 111.7 3 3 3 no H11 C9 H3 85.0 . . . no H11 C9 H9 70.0 . . . no H11 C9 C5 89.0 . . . no H11 C9 C10 77.3 . . . no H11 C9 H14 84.1 . . . no H3 C9 H9 153.2 1_655 1_655 1_655 no H3 C9 C5 14.0 1_655 1_655 1_655 no H3 C9 C10 150.7 1_655 1_655 1_655 no H3 C9 H14 45.9 1_655 1_655 1_655 no H9 C9 C5 158.7 3 3 3 no H9 C9 C10 15.2 3 3 3 no H9 C9 H14 119.4 3 3 3 no C5 C9 C10 163.1(1) 1_655 1_655 1_655 ? C5 C9 H14 59.6 1_655 1_655 1_655 no C10 C9 H14 108.4 3 3 3 no H9 C10 C11 115.3 . . . no H9 C10 C9 121.5 . . . no H9 C10 H10 87.1 . . . no H9 C10 C12 146.1 . . . no H9 C10 C8 153.2 . . . no H9 C10 C13 91.2 . . . no H9 C10 H14 69.2 . . . no H9 C10 C7 176.1 . . . no H9 C10 H13 91.1 . . . no H9 C10 H14 52.4 . . . no H9 C10 H8 145.5 . . . no H9 C10 H12 101.0 . . . no H9 C10 H11 138.1 . . . no H9 C10 H4 17.1 . . . no H9 C10 C10 92.8 . . . no H9 C10 H7 114.6 . . . no H9 C10 H3 27.5 . . . no H9 C10 H9 60.9 . . . no H9 C10 H2 117.5 . . . no H9 C10 H9 108.4 . . . no H9 C10 C11 83.9 . . . no H9 C10 H5 53.3 . . . no H9 C10 C9 82.0 . . . no H9 C10 H3 96.4 . . . no C11 C10 C9 123.1(3) . . . ? C11 C10 H10 28.2 . . . no C11 C10 C12 30.8(2) . . . ? C11 C10 C8 91.5(2) . . . ? C11 C10 C13 153.5(3) . . . ? C11 C10 H14 171.9 . . . no C11 C10 C7 60.9(2) . . . ? C11 C10 H13 148.5 . . . no C11 C10 H14 94.0 . . . no C11 C10 H8 99.0 . . . no C11 C10 H12 142.8 . . . no C11 C10 H11 22.8 . . . no C11 C10 H4 111.8 . . . no C11 C10 C10 88.0(2) . . . ? C11 C10 H7 51.2 . . . no C11 C10 H3 132.9 . . . no C11 C10 H9 131.4 . . . no C11 C10 H2 94.8 . . . no C11 C10 H9 81.5 . . . no C11 C10 C11 109.1(2) . . . ? C11 C10 H5 65.5 . . . no C11 C10 C9 76.9(2) . . . ? C11 C10 H3 95.6 . . . no C9 C10 H10 151.3 . . . no C9 C10 C12 92.4(2) . . . ? C9 C10 C8 31.7(2) . . . ? C9 C10 C13 30.4(2) . . . ? C9 C10 H14 52.7 . . . no C9 C10 C7 62.2(2) . . . ? C9 C10 H13 35.3 . . . no C9 C10 H14 119.1 . . . no C9 C10 H8 24.3 . . . no C9 C10 H12 21.5 . . . no C9 C10 H11 100.4 . . . no C9 C10 H4 122.7 . . . no C9 C10 C10 90.2(2) . . . ? C9 C10 H7 101.1 . . . no C9 C10 H3 100.7 . . . no C9 C10 H9 79.4 . . . no C9 C10 H2 58.6 . . . no C9 C10 H9 82.1 . . . no C9 C10 C11 78.9(2) . . . ? C9 C10 H5 162.0 . . . no C9 C10 C9 111.0(2) . . . ? C9 C10 H3 77.7 . . . no H10 C10 C12 59.0 . . . no H10 C10 C8 119.7 . . . no H10 C10 C13 177.4 . . . no H10 C10 H14 155.6 . . . no H10 C10 C7 89.1 . . . no H10 C10 H13 160.9 . . . no H10 C10 H14 77.0 . . . no H10 C10 H8 127.2 . . . no H10 C10 H12 169.3 . . . no H10 C10 H11 51.0 . . . no H10 C10 H4 84.5 . . . no H10 C10 C10 88.1 . . . no H10 C10 H7 62.7 . . . no H10 C10 H3 106.4 . . . no H10 C10 H9 119.4 . . . no H10 C10 H2 110.6 . . . no H10 C10 H9 88.9 . . . no H10 C10 C11 106.5 . . . no H10 C10 H5 38.9 . . . no H10 C10 C9 70.0 . . . no H10 C10 H3 100.8 . . . no C12 C10 C8 60.70(13) . . . ? C12 C10 C13 122.7(2) . . . ? C12 C10 H14 144.2 . . . no C12 C10 C7 30.13(10) . . . ? C12 C10 H13 121.1 . . . no C12 C10 H14 112.5 . . . no C12 C10 H8 68.2 . . . no C12 C10 H12 112.5 . . . no C12 C10 H11 8.0 . . . no C12 C10 H4 140.6 . . . no C12 C10 C10 87.6(1) . . . ? C12 C10 H7 51.2 . . . no C12 C10 H3 157.6 . . . no C12 C10 H9 132.7 . . . no C12 C10 H2 77.5 . . . no C12 C10 H9 74.8 . . . no C12 C10 C11 105.59(13) . . . ? C12 C10 H5 94.8 . . . no C12 C10 C9 86.91(12) . . . ? C12 C10 H3 89.4 . . . no C8 C10 C13 62.0(1) . . . ? C8 C10 H14 84.0 . . . no C8 C10 C7 30.57(10) . . . ? C8 C10 H13 63.9 . . . no C8 C10 H14 128.5 . . . no C8 C10 H8 7.8 . . . no C8 C10 H12 52.3 . . . no C8 C10 H11 68.7 . . . no C8 C10 H4 151.5 . . . no C8 C10 C10 89.20(13) . . . ? C8 C10 H7 80.5 . . . no C8 C10 H3 130.4 . . . no C8 C10 H9 101.1 . . . no C8 C10 H2 55.1 . . . no C8 C10 H9 75.4 . . . no C8 C10 C11 88.71(12) . . . ? C8 C10 H5 151.1 . . . no C8 C10 C9 106.79(12) . . . ? C8 C10 H3 78.7 . . . no C13 C10 H14 23.4 . . . no C13 C10 C7 92.6(2) . . . ? C13 C10 H13 17.0 . . . no C13 C10 H14 103.5 . . . no C13 C10 H8 54.7 . . . no C13 C10 H12 13.3 . . . no C13 C10 H11 130.7 . . . no C13 C10 H4 93.3 . . . no C13 C10 C10 90.0(2) . . . ? C13 C10 H7 119.8 . . . no C13 C10 H3 71.4 . . . no C13 C10 H9 61.2 . . . no C13 C10 H2 71.9 . . . no C13 C10 H9 89.7 . . . no C13 C10 C11 71.30(13) . . . ? C13 C10 H5 138.7 . . . no C13 C10 C9 107.87(13) . . . ? C13 C10 H3 81.3 . . . no H14 C10 C7 114.4 . . . no H14 C10 H13 32.9 . . . no H14 C10 H14 83.6 . . . no H14 C10 H8 76.3 . . . no H14 C10 H12 31.8 . . . no H14 C10 H11 152.0 . . . no H14 C10 H4 74.5 . . . no H14 C10 C10 98.6 . . . no H14 C10 H7 121.2 . . . no H14 C10 H3 54.1 . . . no H14 C10 H9 43.8 . . . no H14 C10 H2 77.1 . . . no H14 C10 H9 103.7 . . . no H14 C10 C11 77.6 . . . no H14 C10 H5 120.8 . . . no H14 C10 C9 110.8 . . . no H14 C10 H3 77.0 . . . no C7 C10 H13 92.8 . . . no C7 C10 H14 125.5 . . . no C7 C10 H8 38.1 . . . no C7 C10 H12 82.6 . . . no C7 C10 H11 38.1 . . . no C7 C10 H4 163.0 . . . no C7 C10 C10 88.19(12) . . . ? C7 C10 H7 62.5 . . . no C7 C10 H3 155.9 . . . no C7 C10 H9 120.4 . . . no C7 C10 H2 62.9 . . . no C7 C10 H9 72.7 . . . no C7 C10 C11 98.33(10) . . . ? C7 C10 H5 123.6 . . . no C7 C10 C9 97.80(10) . . . ? C7 C10 H3 83.1 . . . no H13 C10 H14 116.5 . . . no H13 C10 H8 57.8 . . . no H13 C10 H12 27.6 . . . no H13 C10 H11 128.4 . . . no H13 C10 H4 88.2 . . . no H13 C10 C10 73.0 . . . no H13 C10 H7 134.2 . . . no H13 C10 H3 66.6 . . . no H13 C10 H9 75.6 . . . no H13 C10 H2 87.0 . . . no H13 C10 H9 73.6 . . . no H13 C10 C11 54.4 . . . no H13 C10 H5 128.9 . . . no H13 C10 C9 91.0 . . . no H13 C10 H3 98.3 . . . no H14 C10 H8 125.0 3_655 3_655 3_655 no H14 C10 H12 102.4 3_655 3_655 3_655 no H14 C10 H11 108.2 3_655 3_655 3_655 no H14 C10 H4 68.2 3_655 3_655 3_655 no H14 C10 C10 142.1 3_655 3_655 3_655 no H14 C10 H7 64.4 3_655 3_655 3_655 no H14 C10 H3 76.9 3_655 3_655 3_655 no H14 C10 H9 42.5 3_655 3_655 3_655 no H14 C10 H2 73.4 3_655 3_655 3_655 no H14 C10 H9 156.0 3_655 3_655 3_655 no H14 C10 C11 136.2 3_655 3_655 3_655 no H14 C10 H5 73.0 3_655 3_655 3_655 no H14 C10 C9 124.4 3_655 3_655 3_655 no H14 C10 H3 49.8 3_655 3_655 3_655 no H8 C10 H12 44.5 . . . no H8 C10 H11 76.2 . . . no H8 C10 H4 146.1 . . . no H8 C10 C10 91.8 . . . no H8 C10 H7 83.5 . . . no H8 C10 H3 124.3 . . . no H8 C10 H9 94.3 . . . no H8 C10 H2 52.5 . . . no H8 C10 H9 78.9 . . . no H8 C10 C11 88.5 . . . no H8 C10 H5 158.4 . . . no H8 C10 C9 110.6 . . . no H8 C10 H3 75.8 . . . no H12 C10 H11 120.4 . . . no H12 C10 H4 105.3 . . . no H12 C10 C10 98.3 . . . no H12 C10 H7 107.2 . . . no H12 C10 H3 83.7 . . . no H12 C10 H9 60.4 . . . no H12 C10 H2 59.5 . . . no H12 C10 H9 95.0 . . . no H12 C10 C11 81.5 . . . no H12 C10 H5 151.4 . . . no H12 C10 C9 117.7 . . . no H12 C10 H3 71.6 . . . no H11 C10 H4 133.2 . . . no H11 C10 C10 87.4 . . . no H11 C10 H7 50.1 . . . no H11 C10 H3 152.1 . . . no H11 C10 H9 134.1 . . . no H11 C10 H2 82.1 . . . no H11 C10 H9 76.0 . . . no H11 C10 C11 106.8 . . . no H11 C10 H5 87.1 . . . no H11 C10 C9 83.9 . . . no H11 C10 H3 91.3 . . . no H4 C10 C10 75.9 3 3 3 no H4 C10 H7 126.8 3 3 3 no H4 C10 H3 22.0 3 3 3 no H4 C10 H9 76.3 3 3 3 no H4 C10 H2 134.1 3 3 3 no H4 C10 H9 91.4 3 3 3 no H4 C10 C11 68.7 3 3 3 no H4 C10 H5 46.4 3 3 3 no H4 C10 C9 65.2 3 3 3 no H4 C10 H3 113.5 3 3 3 no C10 C10 H7 137.2 3 3 3 no C10 C10 H3 74.3 3 3 3 no C10 C10 H9 138.3 3 3 3 no C10 C10 H2 144.2 3 3 3 no C10 C10 H9 15.5 3 3 3 no C10 C10 C11 21.04(8) 3 3 3 ? C10 C10 H5 73.6 3 3 3 no C10 C10 C9 20.78(7) 3 3 3 ? C10 C10 H3 167.4 3 3 3 no H7 C10 H3 141.1 4_554 4_554 4_554 no H7 C10 H9 84.6 4_554 4_554 4_554 no H7 C10 H2 47.9 4_554 4_554 4_554 no H7 C10 H9 125.8 4_554 4_554 4_554 no H7 C10 C11 156.7 4_554 4_554 4_554 no H7 C10 H5 96.3 4_554 4_554 4_554 no H7 C10 C9 128.1 4_554 4_554 4_554 no H7 C10 H3 44.4 4_554 4_554 4_554 no H3 C10 H9 68.3 3 3 3 no H3 C10 H2 124.9 3 3 3 no H3 C10 H9 88.9 3 3 3 no H3 C10 C11 60.0 3 3 3 no H3 C10 H5 67.7 3 3 3 no H3 C10 C9 71.4 3 3 3 no H3 C10 H3 111.1 3 3 3 no H9 C10 H2 58.3 3_655 3_655 3_655 no H9 C10 H9 147.1 3_655 3_655 3_655 no H9 C10 C11 117.9 3_655 3_655 3_655 no H9 C10 H5 107.2 3_655 3_655 3_655 no H9 C10 C9 139.6 3_655 3_655 3_655 no H9 C10 H3 43.3 3_655 3_655 3_655 no H2 C10 H9 130.3 1_655 1_655 1_655 no H2 C10 C11 137.5 1_655 1_655 1_655 no H2 C10 H5 139.2 1_655 1_655 1_655 no H2 C10 C9 160.4 1_655 1_655 1_655 no H2 C10 H3 23.6 1_655 1_655 1_655 no H9 C10 C11 30.9 3 3 3 no H9 C10 H5 83.9 3 3 3 no H9 C10 C9 31.7 3 3 3 no H9 C10 H3 153.8 3 3 3 no C11 C10 H5 83.3 3 3 3 no C11 C10 C9 36.58(7) 3 3 3 ? C11 C10 H3 152.6 3 3 3 no H5 C10 C9 53.1 1_554 1_554 1_554 no H5 C10 H3 118.8 1_554 1_554 1_554 no C9 C10 H3 170.6 3 3 3 no H10 C11 C10 113.4 . . . no H10 C11 C12 127.7 . . . no H10 C11 H9 86.4 . . . no H10 C11 H11 103.7 . . . no H10 C11 C7 157.6 . . . no H10 C11 C9 141.8 . . . no H10 C11 C8 172.4 . . . no H10 C11 H7 95.8 . . . no H10 C11 H13 58.1 . . . no H10 C11 H14 71.8 . . . no H10 C11 H5 25.5 . . . no H10 C11 H6 20.1 . . . no H10 C11 O1 42.5 . . . no H10 C11 H1 50.3 . . . no H10 C11 H8 173.0 . . . no H10 C11 N1 146.2 . . . no H10 C11 H3 117.8 . . . no H10 C11 C13 130.5 . . . no H10 C11 C9 76.6 . . . no H10 C11 C10 97.1 . . . no H10 C11 C13 67.9 . . . no H10 C11 H9 107.3 . . . no H10 C11 C6 89.2 . . . no H10 C11 C6 18.5 . . . no C10 C11 C12 118.9(3) . . . ? C10 C11 H9 27.0 . . . no C10 C11 H11 142.9 . . . no C10 C11 C7 89.0(2) . . . ? C10 C11 C9 28.4(2) . . . ? C10 C11 C8 59.1(2) . . . ? C10 C11 H7 107.8 . . . no C10 C11 H13 114.6 . . . no C10 C11 H14 62.5 . . . no C10 C11 H5 93.6 . . . no C10 C11 H6 96.3 . . . no C10 C11 O1 155.9(3) . . . ? C10 C11 H1 133.3 . . . no C10 C11 H8 59.7 . . . no C10 C11 N1 100.4(2) . . . ? C10 C11 H3 109.6 . . . no C10 C11 C13 17.2(2) . . . ? C10 C11 C9 82.5(2) . . . ? C10 C11 C10 70.9(2) . . . ? C10 C11 C13 105.1(2) . . . ? C10 C11 H9 77.8 . . . no C10 C11 C6 111.6(2) . . . ? C10 C11 C6 95.2(2) . . . ? C12 C11 H9 146.0 . . . no C12 C11 H11 24.0 . . . no C12 C11 C7 29.9(2) . . . ? C12 C11 C9 90.5(2) . . . ? C12 C11 C8 59.8(2) . . . ? C12 C11 H7 70.5 . . . no C12 C11 H13 97.0 . . . no C12 C11 H14 135.6 . . . no C12 C11 H5 142.9 . . . no C12 C11 H6 143.6 . . . no C12 C11 O1 85.1(2) . . . ? C12 C11 H1 92.0 . . . no C12 C11 H8 59.3 . . . no C12 C11 N1 18.6(2) . . . ? C12 C11 H3 41.2 . . . no C12 C11 C13 101.7(2) . . . ? C12 C11 C9 107.9(2) . . . ? C12 C11 C10 97.9(2) . . . ? C12 C11 C13 96.3(2) . . . ? C12 C11 H9 82.6 . . . no C12 C11 C6 73.8(2) . . . ? C12 C11 C6 145.4(3) . . . ? H9 C11 H11 170.0 . . . no H9 C11 C7 116.0 . . . no H9 C11 C9 55.5 . . . no H9 C11 C8 86.1 . . . no H9 C11 H7 111.3 . . . no H9 C11 H13 102.0 . . . no H9 C11 H14 47.9 . . . no H9 C11 H5 68.2 . . . no H9 C11 H6 69.6 . . . no H9 C11 O1 128.9 . . . no H9 C11 H1 114.7 . . . no H9 C11 H8 86.6 . . . no H9 C11 N1 127.4 . . . no H9 C11 H3 127.5 . . . no H9 C11 C13 44.2 . . . no H9 C11 C9 76.3 . . . no H9 C11 C10 74.1 . . . no H9 C11 C13 96.7 . . . no H9 C11 H9 86.4 . . . no H9 C11 C6 112.0 . . . no H9 C11 C6 68.4 . . . no H11 C11 C7 53.9 . . . no H11 C11 C9 114.5 . . . no H11 C11 C8 83.9 . . . no H11 C11 H7 68.5 . . . no H11 C11 H13 83.4 . . . no H11 C11 H14 135.3 . . . no H11 C11 H5 121.2 . . . no H11 C11 H6 120.3 . . . no H11 C11 O1 61.1 . . . no H11 C11 H1 73.0 . . . no H11 C11 H8 83.3 . . . no H11 C11 N1 42.6 . . . no H11 C11 H3 47.3 . . . no H11 C11 C13 125.7 . . . no H11 C11 C9 105.5 . . . no H11 C11 C10 104.0 . . . no H11 C11 C13 87.1 . . . no H11 C11 H9 90.3 . . . no H11 C11 C6 69.1 . . . no H11 C11 C6 121.6 . . . no C7 C11 C9 60.58(13) . . . ? C7 C11 C8 29.93(10) . . . ? C7 C11 H7 77.6 . . . no C7 C11 H13 112.5 . . . no C7 C11 H14 123.3 . . . no C7 C11 H5 161.8 . . . no C7 C11 H6 168.9 . . . no C7 C11 O1 115.1(2) . . . ? C7 C11 H1 115.2 . . . no C7 C11 H8 29.5 . . . no C7 C11 N1 11.35(9) . . . ? C7 C11 H3 48.4 . . . no C7 C11 C13 71.82(13) . . . ? C7 C11 C9 106.49(12) . . . ? C7 C11 C10 88.76(11) . . . ? C7 C11 C13 106.28(12) . . . ? C7 C11 H9 75.0 . . . no C7 C11 C6 83.40(11) . . . ? C7 C11 C6 173.3(2) . . . ? C9 C11 C8 30.66(9) . . . ? C9 C11 H7 99.5 . . . no C9 C11 H13 123.0 . . . no C9 C11 H14 81.9 . . . no C9 C11 H5 120.5 . . . no C9 C11 H6 124.3 . . . no C9 C11 O1 175.4(2) . . . ? C9 C11 H1 143.2 . . . no C9 C11 H8 31.3 . . . no C9 C11 N1 71.93(11) . . . ? C9 C11 H3 88.6 . . . no C9 C11 C13 11.26(10) . . . ? C9 C11 C9 91.18(13) . . . ? C9 C11 C10 72.81(13) . . . ? C9 C11 C13 111.11(13) . . . ? C9 C11 H9 72.1 . . . no C9 C11 C6 105.46(11) . . . ? C9 C11 C6 123.5(2) . . . ? C8 C11 H7 88.1 . . . no C8 C11 H13 122.6 . . . no C8 C11 H14 103.8 . . . no C8 C11 H5 147.9 . . . no C8 C11 H6 153.8 . . . no C8 C11 O1 145.0(2) . . . ? C8 C11 H1 134.9 . . . no C8 C11 H8 2.1 . . . no C8 C11 N1 41.28(9) . . . ? C8 C11 H3 66.4 . . . no C8 C11 C13 41.90(10) . . . ? C8 C11 C9 100.37(12) . . . ? C8 C11 C10 79.64(12) . . . ? C8 C11 C13 111.86(12) . . . ? C8 C11 H9 71.0 . . . no C8 C11 C6 94.78(10) . . . ? C8 C11 C6 153.9(2) . . . ? H7 C11 H13 136.2 4_554 4_554 4_554 no H7 C11 H14 67.9 4_554 4_554 4_554 no H7 C11 H5 118.4 4_554 4_554 4_554 no H7 C11 H6 91.5 4_554 4_554 4_554 no H7 C11 O1 80.4 4_554 4_554 4_554 no H7 C11 H1 47.6 4_554 4_554 4_554 no H7 C11 H8 86.0 4_554 4_554 4_554 no H7 C11 N1 74.7 4_554 4_554 4_554 no H7 C11 H3 111.4 4_554 4_554 4_554 no H7 C11 C13 104.0 4_554 4_554 4_554 no H7 C11 C9 169.2 4_554 4_554 4_554 no H7 C11 C10 166.4 4_554 4_554 4_554 no H7 C11 C13 146.9 4_554 4_554 4_554 no H7 C11 H9 151.9 4_554 4_554 4_554 no H7 C11 C6 6.7 4_554 4_554 4_554 no H7 C11 C6 105.9 4_554 4_554 4_554 no H13 C11 H14 123.7 3 3 3 no H13 C11 H5 50.2 3 3 3 no H13 C11 H6 74.0 3 3 3 no H13 C11 O1 56.3 3 3 3 no H13 C11 H1 93.1 3 3 3 no H13 C11 H8 124.5 3 3 3 no H13 C11 N1 106.8 3 3 3 no H13 C11 H3 64.1 3 3 3 no H13 C11 C13 119.8 3 3 3 no H13 C11 C9 33.0 3 3 3 no H13 C11 C10 50.2 3 3 3 no H13 C11 C13 12.0 3 3 3 no H13 C11 H9 53.4 3 3 3 no H13 C11 C6 130.9 3 3 3 no H13 C11 C6 61.0 3 3 3 no H14 C11 H5 73.4 3_655 3_655 3_655 no H14 C11 H6 52.4 3_655 3_655 3_655 no H14 C11 O1 102.2 3_655 3_655 3_655 no H14 C11 H1 70.9 3_655 3_655 3_655 no H14 C11 H8 102.8 3_655 3_655 3_655 no H14 C11 N1 129.5 3_655 3_655 3_655 no H14 C11 H3 170.1 3_655 3_655 3_655 no H14 C11 C13 74.6 3_655 3_655 3_655 no H14 C11 C9 115.8 3_655 3_655 3_655 no H14 C11 C10 120.7 3_655 3_655 3_655 no H14 C11 C13 127.3 3_655 3_655 3_655 no H14 C11 H9 134.2 3_655 3_655 3_655 no H14 C11 C6 66.5 3_655 3_655 3_655 no H14 C11 C6 63.4 3_655 3_655 3_655 no H5 C11 H6 27.8 1_554 1_554 1_554 no H5 C11 O1 63.1 1_554 1_554 1_554 no H5 C11 H1 75.5 1_554 1_554 1_554 no H5 C11 H8 149.5 1_554 1_554 1_554 no H5 C11 N1 156.9 1_554 1_554 1_554 no H5 C11 H3 114.1 1_554 1_554 1_554 no H5 C11 C13 109.7 1_554 1_554 1_554 no H5 C11 C9 56.1 1_554 1_554 1_554 no H5 C11 C10 75.1 1_554 1_554 1_554 no H5 C11 C13 55.6 1_554 1_554 1_554 no H5 C11 H9 87.9 1_554 1_554 1_554 no H5 C11 C6 112.2 1_554 1_554 1_554 no H5 C11 C6 13.0 1_554 1_554 1_554 no H6 C11 O1 60.2 1_554 1_554 1_554 no H6 C11 H1 54.4 1_554 1_554 1_554 no H6 C11 H8 153.4 1_554 1_554 1_554 no H6 C11 N1 160.9 1_554 1_554 1_554 no H6 C11 H3 136.9 1_554 1_554 1_554 no H6 C11 C13 113.4 1_554 1_554 1_554 no H6 C11 C9 83.9 1_554 1_554 1_554 no H6 C11 C10 102.2 1_554 1_554 1_554 no H6 C11 C13 81.7 1_554 1_554 1_554 no H6 C11 H9 115.6 1_554 1_554 1_554 no H6 C11 C6 85.6 1_554 1_554 1_554 no H6 C11 C6 14.9 1_554 1_554 1_554 no O1 C11 H1 38.8 4_454 4_454 4_454 no O1 C11 H8 144.5 4_454 4_454 4_454 no O1 C11 N1 103.71(11) 4_454 4_454 4_454 ? O1 C11 H3 87.2 4_454 4_454 4_454 no O1 C11 C13 172.74(13) 4_454 4_454 4_454 ? O1 C11 C9 88.79(9) 4_454 4_454 4_454 ? O1 C11 C10 106.31(11) 4_454 4_454 4_454 ? O1 C11 C13 68.04(9) 4_454 4_454 4_454 ? O1 C11 H9 105.8 4_454 4_454 4_454 no O1 C11 C6 74.73(9) 4_454 4_454 4_454 ? O1 C11 C6 60.67(8) 4_454 4_454 4_454 ? H1 C11 H8 132.9 4_554 4_554 4_554 no H1 C11 N1 106.7 4_554 4_554 4_554 no H1 C11 H3 116.4 4_554 4_554 4_554 no H1 C11 C13 141.8 4_554 4_554 4_554 no H1 C11 C9 122.7 4_554 4_554 4_554 no H1 C11 C10 142.8 4_554 4_554 4_554 no H1 C11 C13 105.1 4_554 4_554 4_554 no H1 C11 H9 144.6 4_554 4_554 4_554 no H1 C11 C6 41.0 4_554 4_554 4_554 no H1 C11 C6 65.3 4_554 4_554 4_554 no H8 C11 N1 40.8 . . . no H8 C11 H3 67.5 . . . no H8 C11 C13 42.5 . . . no H8 C11 C9 102.5 . . . no H8 C11 C10 81.7 . . . no H8 C11 C13 113.8 . . . no H8 C11 H9 73.0 . . . no H8 C11 C6 92.7 . . . no H8 C11 C6 154.7 . . . no N1 C11 H3 43.6 . . . no N1 C11 C13 83.15(9) . . . ? N1 C11 C9 107.32(10) . . . ? N1 C11 C10 92.04(9) . . . ? N1 C11 C13 102.55(10) . . . ? N1 C11 H9 77.2 . . . no N1 C11 C6 79.72(9) . . . ? N1 C11 C6 163.44(13) . . . ? H3 C11 C13 96.5 . . . no H3 C11 C9 66.8 . . . no H3 C11 C10 58.1 . . . no H3 C11 C13 58.9 . . . no H3 C11 H9 43.5 . . . no H3 C11 C6 114.0 . . . no H3 C11 C6 125.0 . . . no C13 C11 C9 86.88(10) . . . ? C13 C11 C10 70.68(11) . . . ? C13 C11 C13 108.48(10) . . . ? C13 C11 H9 73.1 . . . no C13 C11 C6 109.24(10) . . . ? C13 C11 C6 112.26(12) . . . ? C9 C11 C10 20.75(6) 3 3 3 ? C9 C11 C13 22.64(7) 3 3 3 ? C9 C11 H9 31.8 3 3 3 no C9 C11 C6 163.31(13) 3 3 3 ? C9 C11 C6 69.07(9) 3 3 3 ? C10 C11 C13 38.32(8) 3 3 3 ? C10 C11 H9 15.3 3 3 3 no C10 C11 C6 171.66(12) 3 3 3 ? C10 C11 C6 87.75(9) 3 3 3 ? C13 C11 H9 41.6 3 3 3 no C13 C11 C6 142.2(1) 3 3 3 ? C13 C11 C6 67.63(8) 3 3 3 ? H9 C11 C6 156.4 3 3 3 no H9 C11 C6 100.8 3 3 3 no C6 C11 C6 99.77(9) 4_554 4_554 4_554 ? H11 C12 C7 116.9 . . . no H11 C12 C11 123.4 . . . no H11 C12 H10 101.2 . . . no H11 C12 C10 153.7 . . . no H11 C12 C8 146.4 . . . no H11 C12 N1 85.6 . . . no H11 C12 C9 176.9 . . . no H11 C12 H7 86.7 . . . no H11 C12 H3 75.5 . . . no H11 C12 C2 76.0 . . . no H11 C12 H8 137.6 . . . no H11 C12 H9 143.7 . . . no H11 C12 C5 81.7 . . . no H11 C12 C1 83.0 . . . no H11 C12 H4 96.6 . . . no H11 C12 O1 92.0 . . . no H11 C12 H12 14.0 . . . no H11 C12 N2 29.0 . . . no H11 C12 H5 65.8 . . . no H11 C12 H13 38.8 . . . no H11 C12 H13 82.0 . . . no H11 C12 O1 50.3 . . . no H11 C12 C6 79.9 . . . no H11 C12 H9 111.8 . . . no C7 C12 C11 119.8(3) . . . ? C7 C12 H10 141.9 . . . no C7 C12 C10 89.5(2) . . . ? C7 C12 C8 29.5(2) . . . ? C7 C12 N1 31.3(2) . . . ? C7 C12 C9 60.1(2) . . . ? C7 C12 H7 101.9 . . . no C7 C12 H3 74.0 . . . no C7 C12 C2 46.3(2) . . . ? C7 C12 H8 20.9 . . . no C7 C12 H9 99.5 . . . no C7 C12 C5 58.9(2) . . . ? C7 C12 C1 39.7(2) . . . ? C7 C12 H4 52.9 . . . no C7 C12 O1 45.6(1) . . . ? C7 C12 H12 106.5 . . . no C7 C12 N2 132.6(2) . . . ? C7 C12 H5 108.1 . . . no C7 C12 H13 89.5 . . . no C7 C12 H13 131.8 . . . no C7 C12 O1 167.1(2) . . . ? C7 C12 C6 105.6(2) . . . ? C7 C12 H9 82.0 . . . no C11 C12 H10 22.2 . . . no C11 C12 C10 30.3(2) . . . ? C11 C12 C8 90.3(2) . . . ? C11 C12 N1 151.0(3) . . . ? C11 C12 C9 59.7(2) . . . ? C11 C12 H7 82.1 . . . no C11 C12 H3 120.1 . . . no C11 C12 C2 152.0(2) . . . ? C11 C12 H8 98.9 . . . no C11 C12 H9 20.3 . . . no C11 C12 C5 128.7(2) . . . ? C11 C12 C1 147.0(2) . . . ? C11 C12 H4 117.0 . . . no C11 C12 O1 128.4(2) . . . ? C11 C12 H12 132.7 . . . no C11 C12 N2 102.6(2) . . . ? C11 C12 H5 96.1 . . . no C11 C12 H13 140.1 . . . no C11 C12 H13 60.8 . . . no C11 C12 O1 73.1(2) . . . ? C11 C12 C6 85.3(2) . . . ? C11 C12 H9 76.7 . . . no H10 C12 C10 52.5 . . . no H10 C12 C8 112.4 . . . no H10 C12 N1 173.1 . . . no H10 C12 C9 81.8 . . . no H10 C12 H7 79.7 . . . no H10 C12 H3 117.9 . . . no H10 C12 C2 157.7 . . . no H10 C12 H8 121.1 . . . no H10 C12 H9 42.5 . . . no H10 C12 C5 131.5 . . . no H10 C12 C1 158.9 . . . no H10 C12 H4 125.3 . . . no H10 C12 O1 138.6 . . . no H10 C12 H12 111.1 . . . no H10 C12 N2 81.8 . . . no H10 C12 H5 87.0 . . . no H10 C12 H13 123.6 . . . no H10 C12 H13 50.0 . . . no H10 C12 O1 51.0 . . . no H10 C12 C6 80.4 . . . no H10 C12 H9 83.7 . . . no C10 C12 C8 59.96(13) . . . ? C10 C12 N1 120.7(2) . . . ? C10 C12 C9 29.37(10) . . . ? C10 C12 H7 88.2 . . . no C10 C12 H3 114.3 . . . no C10 C12 C2 127.8(2) . . . ? C10 C12 H8 68.7 . . . no C10 C12 H9 10.0 . . . no C10 C12 C5 114.5(1) . . . ? C10 C12 C1 121.5(2) . . . ? C10 C12 H4 99.6 . . . no C10 C12 O1 108.28(13) . . . ? C10 C12 H12 161.3 . . . no C10 C12 N2 129.9(2) . . . ? C10 C12 H5 108.1 . . . no C10 C12 H13 151.9 . . . no C10 C12 H13 79.6 . . . no C10 C12 O1 103.4(2) . . . ? C10 C12 C6 93.97(12) . . . ? C10 C12 H9 69.4 . . . no C8 C12 N1 60.78(12) . . . ? C8 C12 C9 30.59(9) . . . ? C8 C12 H7 99.5 . . . no C8 C12 H3 87.9 . . . no C8 C12 C2 72.69(12) . . . ? C8 C12 H8 9.0 . . . no C8 C12 H9 70.0 . . . no C8 C12 C5 75.84(12) . . . ? C8 C12 C1 65.93(11) . . . ? C8 C12 H4 63.8 . . . no C8 C12 O1 63.28(10) . . . ? C8 C12 H12 135.5 . . . no C8 C12 N2 154.34(13) . . . ? C8 C12 H5 115.0 . . . no C8 C12 H13 115.3 . . . no C8 C12 H13 119.2 . . . no C8 C12 O1 163.3(2) . . . ? C8 C12 C6 105.55(11) . . . ? C8 C12 H9 72.8 . . . no N1 C12 C9 91.4(1) . . . ? N1 C12 H7 101.8 . . . no N1 C12 H3 62.6 . . . no N1 C12 C2 23.54(7) . . . ? N1 C12 H8 52.1 . . . no N1 C12 H9 130.7 . . . no N1 C12 C5 48.08(8) . . . ? N1 C12 C1 21.89(7) . . . ? N1 C12 H4 52.2 . . . no N1 C12 O1 40.86(7) . . . ? N1 C12 H12 75.8 . . . no N1 C12 N2 104.15(12) . . . ? N1 C12 H5 96.7 . . . no N1 C12 H13 62.6 . . . no N1 C12 H13 131.2 . . . no N1 C12 O1 135.84(13) . . . ? N1 C12 C6 101.89(11) . . . ? N1 C12 H9 93.0 . . . no C9 C12 H7 94.5 . . . no C9 C12 H3 102.6 . . . no C9 C12 C2 101.0(1) . . . ? C9 C12 H8 39.4 . . . no C9 C12 H9 39.4 . . . no C9 C12 C5 95.90(13) . . . ? C9 C12 C1 94.41(13) . . . ? C9 C12 H4 81.1 . . . no C9 C12 O1 86.07(11) . . . ? C9 C12 H12 164.0 . . . no C9 C12 N2 152.48(12) . . . ? C9 C12 H5 115.1 . . . no C9 C12 H13 139.6 . . . no C9 C12 H13 99.7 . . . no C9 C12 O1 132.8(1) . . . ? C9 C12 C6 101.27(10) . . . ? C9 C12 H9 67.8 . . . no H7 C12 H3 156.8 4_554 4_554 4_554 no H7 C12 C2 121.8 4_554 4_554 4_554 no H7 C12 H8 98.3 4_554 4_554 4_554 no H7 C12 H9 85.8 4_554 4_554 4_554 no H7 C12 C5 148.2 4_554 4_554 4_554 no H7 C12 C1 80.0 4_554 4_554 4_554 no H7 C12 H4 153.1 4_554 4_554 4_554 no H7 C12 O1 61.9 4_554 4_554 4_554 no H7 C12 H12 79.2 4_554 4_554 4_554 no H7 C12 N2 104.2 4_554 4_554 4_554 no H7 C12 H5 21.0 4_554 4_554 4_554 no H7 C12 H13 64.6 4_554 4_554 4_554 no H7 C12 H13 124.2 4_554 4_554 4_554 no H7 C12 O1 79.7 4_554 4_554 4_554 no H7 C12 C6 6.8 4_554 4_554 4_554 no H7 C12 H9 157.3 4_554 4_554 4_554 no H3 C12 C2 39.7 . . . no H3 C12 H8 85.6 . . . no H3 C12 H9 117.3 . . . no H3 C12 C5 15.6 . . . no H3 C12 C1 83.1 . . . no H3 C12 H4 24.0 . . . no H3 C12 O1 103.3 . . . no H3 C12 H12 80.2 . . . no H3 C12 N2 66.5 . . . no H3 C12 H5 137.6 . . . no H3 C12 H13 92.4 . . . no H3 C12 H13 68.6 . . . no H3 C12 O1 99.4 . . . no H3 C12 C6 151.7 . . . no H3 C12 H9 45.8 . . . no C2 C12 H8 65.7 . . . no C2 C12 H9 136.6 . . . no C2 C12 C5 26.52(7) . . . ? C2 C12 C1 43.42(8) . . . ? C2 C12 H4 35.6 . . . no C2 C12 O1 63.64(8) . . . ? C2 C12 H12 70.9 . . . no C2 C12 N2 86.36(9) . . . ? C2 C12 H5 111.0 . . . no C2 C12 H13 67.8 . . . no C2 C12 H13 108.0 . . . no C2 C12 O1 122.07(10) . . . ? C2 C12 C6 120.12(11) . . . ? C2 C12 H9 77.1 . . . no H8 C12 H9 78.7 . . . no H8 C12 C5 72.2 . . . no H8 C12 C1 57.0 . . . no H8 C12 H4 61.8 . . . no H8 C12 O1 55.7 . . . no H8 C12 H12 126.5 . . . no H8 C12 N2 150.7 . . . no H8 C12 H5 111.4 . . . no H8 C12 H13 106.6 . . . no H8 C12 H13 125.7 . . . no H8 C12 O1 172.0 . . . no H8 C12 C6 103.8 . . . no H8 C12 H9 77.3 . . . no H9 C12 C5 120.2 . . . no H9 C12 C1 130.3 . . . no H9 C12 H4 105.9 . . . no H9 C12 O1 115.3 . . . no H9 C12 H12 152.1 . . . no H9 C12 N2 121.2 . . . no H9 C12 H5 104.3 . . . no H9 C12 H13 150.3 . . . no H9 C12 H13 73.2 . . . no H9 C12 O1 93.4 . . . no H9 C12 C6 90.9 . . . no H9 C12 H9 71.5 . . . no C5 C12 C1 69.38(9) . . . ? C5 C12 H4 15.1 . . . no C5 C12 O1 88.93(10) . . . ? C5 C12 H12 82.7 . . . no C5 C12 N2 78.82(9) . . . ? C5 C12 H5 134.7 . . . no C5 C12 H13 88.7 . . . no C5 C12 H13 83.4 . . . no C5 C12 O1 113.56(10) . . . ? C5 C12 C6 145.89(12) . . . ? C5 C12 H9 52.0 . . . no C1 C12 H4 74.0 . . . no C1 C12 O1 20.58(5) . . . ? C1 C12 H12 70.1 . . . no C1 C12 N2 108.49(11) . . . ? C1 C12 H5 75.7 . . . no C1 C12 H13 50.0 . . . no C1 C12 H13 150.5 . . . no C1 C12 O1 129.56(11) . . . ? C1 C12 C6 80.03(9) . . . ? C1 C12 H9 114.2 . . . no H4 C12 O1 91.2 . . . no H4 C12 H12 97.8 . . . no H4 C12 N2 90.5 . . . no H4 C12 H5 146.6 . . . no H4 C12 H13 102.1 . . . no H4 C12 H13 82.6 . . . no H4 C12 O1 122.5 . . . no H4 C12 C6 154.0 . . . no H4 C12 H9 41.8 . . . no O1 C12 H12 78.0 . . . no O1 C12 N2 120.49(10) . . . ? O1 C12 H5 62.8 . . . no O1 C12 H13 53.8 . . . no O1 C12 H13 170.8 . . . no O1 C12 O1 128.27(9) . . . ? O1 C12 C6 63.39(7) . . . ? O1 C12 H9 127.3 . . . no H12 C12 N2 43.0 2 2 2 no H12 C12 H5 58.3 2 2 2 no H12 C12 H13 24.8 2 2 2 no H12 C12 H13 96.0 2 2 2 no H12 C12 O1 61.0 2 2 2 no H12 C12 C6 72.8 2 2 2 no H12 C12 H9 121.5 2 2 2 no N2 C12 H5 85.9 4_454 4_454 4_454 no N2 C12 H13 67.7 4_454 4_454 4_454 no N2 C12 H13 53.1 4_454 4_454 4_454 no N2 C12 O1 36.23(6) 4_454 4_454 4_454 ? N2 C12 C6 97.65(10) 4_454 4_454 4_454 ? N2 C12 H9 88.5 4_454 4_454 4_454 no H5 C12 H13 46.2 4_554 4_554 4_554 no H5 C12 H13 120.0 4_554 4_554 4_554 no H5 C12 O1 69.0 4_554 4_554 4_554 no H5 C12 C6 14.5 4_554 4_554 4_554 no H5 C12 H9 169.8 4_554 4_554 4_554 no H13 C12 H13 120.7 2 2 2 no H13 C12 O1 79.6 2 2 2 no H13 C12 C6 59.4 2 2 2 no H13 C12 H9 138.1 2 2 2 no H13 C12 O1 51.8 3 3 3 no H13 C12 C6 121.8 3 3 3 no H13 C12 H9 50.2 3 3 3 no O1 C12 C6 74.77(8) 4_454 4_454 4_454 ? O1 C12 H9 101.6 4_454 4_454 4_454 no C6 C12 H9 161.9 4_554 4_554 4_554 no H13 C13 H12 99.8 . . . no H13 C13 H14 108.4 . . . no H13 C13 C9 112.2 . . . no H13 C13 C10 113.5 . . . no H13 C13 C8 104.2 . . . no H13 C13 H8 99.9 . . . no H13 C13 H9 111.7 . . . no H13 C13 H11 61.7 . . . no H13 C13 H6 108.6 . . . no H13 C13 H9 145.5 . . . no H13 C13 H5 46.6 . . . no H13 C13 H10 31.7 . . . no H13 C13 N2 107.4 . . . no H13 C13 H3 81.8 . . . no H13 C13 C1 29.9 . . . no H13 C13 C11 113.0 . . . no H13 C13 C7 106.8 . . . no H13 C13 H2 153.4 . . . no H13 C13 H4 162.5 . . . no H13 C13 C11 43.7 . . . no H13 C13 N2 43.4 . . . no H12 C13 H14 112.2 . . . no H12 C13 C9 110.2 . . . no H12 C13 C10 133.3 . . . no H12 C13 C8 84.9 . . . no H12 C13 H8 66.1 . . . no H12 C13 H9 147.0 . . . no H12 C13 H11 38.3 . . . no H12 C13 H6 42.3 . . . no H12 C13 H9 93.5 . . . no H12 C13 H5 83.6 . . . no H12 C13 H10 122.5 . . . no H12 C13 N2 7.7 . . . no H12 C13 H3 150.9 . . . no H12 C13 C1 91.7 . . . no H12 C13 C11 126.3 . . . no H12 C13 C7 94.6 . . . no H12 C13 H2 66.6 . . . no H12 C13 H4 62.7 . . . no H12 C13 C11 138.2 . . . no H12 C13 N2 105.7 . . . no H14 C13 C9 113.3 . . . no H14 C13 C10 87.9 . . . no H14 C13 C8 139.4 . . . no H14 C13 H8 151.4 . . . no H14 C13 H9 67.3 . . . no H14 C13 H11 119.7 . . . no H14 C13 H6 70.2 . . . no H14 C13 H9 37.5 . . . no H14 C13 H5 153.9 . . . no H14 C13 H10 112.5 . . . no H14 C13 N2 110.2 . . . no H14 C13 H3 42.1 . . . no H14 C13 C1 85.3 . . . no H14 C13 C11 96.8 . . . no H14 C13 C7 130.5 . . . no H14 C13 H2 98.1 . . . no H14 C13 H4 79.6 . . . no H14 C13 C11 100.8 . . . no H14 C13 N2 66.3 . . . no C9 C13 C10 27.6(2) . . . ? C9 C13 C8 29.1(2) . . . ? C9 C13 H8 48.9 . . . no C9 C13 H9 49.5 . . . no C9 C13 H11 125.6 . . . no C9 C13 H6 134.6 . . . no C9 C13 H9 92.3 . . . no C9 C13 H5 77.7 . . . no C9 C13 H10 82.7 . . . no C9 C13 N2 105.3(2) . . . ? C9 C13 H3 95.5 . . . no C9 C13 C1 141.0(2) . . . ? C9 C13 C11 18.3(2) . . . ? C9 C13 C7 18.5(2) . . . ? C9 C13 H2 57.1 . . . no C9 C13 H4 77.1 . . . no C9 C13 C11 77.2(2) . . . ? C9 C13 N2 140.1(2) . . . ? C10 C13 C8 56.66(12) . . . ? C10 C13 H8 76.5 . . . no C10 C13 H9 21.9 . . . no C10 C13 H11 152.3 . . . no C10 C13 H6 136.9 . . . no C10 C13 H9 77.3 . . . no C10 C13 H5 96.0 . . . no C10 C13 H10 82.1 . . . no C10 C13 N2 126.7(1) . . . ? C10 C13 H3 69.0 . . . no C10 C13 C1 133.0(1) . . . ? C10 C13 C11 9.30(9) . . . ? C10 C13 C7 46.02(10) . . . ? C10 C13 H2 69.2 . . . no C10 C13 H4 81.8 . . . no C10 C13 C11 70.38(11) . . . ? C10 C13 N2 120.91(13) . . . ? C8 C13 H8 20.0 . . . no C8 C13 H9 78.6 . . . no C8 C13 H11 96.8 . . . no C8 C13 H6 120.8 . . . no C8 C13 H9 108.6 . . . no C8 C13 H5 59.4 . . . no C8 C13 H10 84.1 . . . no C8 C13 N2 81.74(11) . . . ? C8 C13 H3 123.1 . . . no C8 C13 C1 132.4(1) . . . ? C8 C13 C11 47.38(10) . . . ? C8 C13 C7 10.67(8) . . . ? C8 C13 H2 53.7 . . . no C8 C13 H4 76.4 . . . no C8 C13 C11 86.31(12) . . . ? C8 C13 N2 146.59(13) . . . ? H8 C13 H9 98.3 . . . no H8 C13 H11 77.7 . . . no H8 C13 H6 105.4 . . . no H8 C13 H9 114.6 . . . no H8 C13 H5 53.4 . . . no H8 C13 H10 89.3 . . . no H8 C13 N2 64.0 . . . no H8 C13 H3 142.6 . . . no H8 C13 C1 122.8 . . . no H8 C13 C11 67.2 . . . no H8 C13 C7 30.6 . . . no H8 C13 H2 54.1 . . . no H8 C13 H4 74.6 . . . no H8 C13 C11 96.3 . . . no H8 C13 N2 142.3 . . . no H9 C13 H11 171.0 . . . no H9 C13 H6 128.2 . . . no H9 C13 H9 65.8 . . . no H9 C13 H5 111.1 . . . no H9 C13 H10 84.1 . . . no H9 C13 N2 139.4 . . . no H9 C13 H3 48.6 . . . no H9 C13 C1 120.5 . . . no H9 C13 C11 31.2 . . . no H9 C13 C7 67.9 . . . no H9 C13 H2 80.7 . . . no H9 C13 H4 85.7 . . . no H9 C13 C11 69.3 . . . no H9 C13 N2 103.7 . . . no H11 C13 H6 60.7 2_545 2_545 2_545 no H11 C13 H9 123.2 2_545 2_545 2_545 no H11 C13 H5 60.1 2_545 2_545 2_545 no H11 C13 H10 87.8 2_545 2_545 2_545 no H11 C13 N2 45.9 2_545 2_545 2_545 no H11 C13 H3 132.0 2_545 2_545 2_545 no H11 C13 C1 57.3 2_545 2_545 2_545 no H11 C13 C11 143.3 2_545 2_545 2_545 no H11 C13 C7 107.2 2_545 2_545 2_545 no H11 C13 H2 102.9 2_545 2_545 2_545 no H11 C13 H4 100.8 2_545 2_545 2_545 no H11 C13 C11 102.9 2_545 2_545 2_545 no H11 C13 N2 75.9 2_545 2_545 2_545 no H6 C13 H9 62.6 3_656 3_656 3_656 no H6 C13 H5 120.1 3_656 3_656 3_656 no H6 C13 H10 140.2 3_656 3_656 3_656 no H6 C13 N2 42.1 3_656 3_656 3_656 no H6 C13 H3 109.4 3_656 3_656 3_656 no H6 C13 C1 83.2 3_656 3_656 3_656 no H6 C13 C11 138.4 3_656 3_656 3_656 no H6 C13 C7 127.6 3_656 3_656 3_656 no H6 C13 H2 77.4 3_656 3_656 3_656 no H6 C13 H4 58.5 3_656 3_656 3_656 no H6 C13 C11 148.2 3_656 3_656 3_656 no H6 C13 N2 84.5 3_656 3_656 3_656 no H9 C13 H5 167.8 3_655 3_655 3_655 no H9 C13 H10 143.2 3_655 3_655 3_655 no H9 C13 N2 87.9 3_655 3_655 3_655 no H9 C13 H3 71.6 3_655 3_655 3_655 no H9 C13 C1 119.0 3_655 3_655 3_655 no H9 C13 C11 82.9 3_655 3_655 3_655 no H9 C13 C7 103.6 3_655 3_655 3_655 no H9 C13 H2 60.7 3_655 3_655 3_655 no H9 C13 H4 43.0 3_655 3_655 3_655 no H9 C13 C11 128.0 3_655 3_655 3_655 no H9 C13 N2 102.4 3_655 3_655 3_655 no H5 C13 H10 43.3 3_556 3_556 3_556 no H5 C13 N2 88.1 3_556 3_556 3_556 no H5 C13 H3 115.9 3_556 3_556 3_556 no H5 C13 C1 73.1 3_556 3_556 3_556 no H5 C13 C11 89.3 3_556 3_556 3_556 no H5 C13 C7 65.0 3_556 3_556 3_556 no H5 C13 H2 107.5 3_556 3_556 3_556 no H5 C13 H4 126.5 3_556 3_556 3_556 no H5 C13 C11 57.0 3_556 3_556 3_556 no H5 C13 N2 89.8 3_556 3_556 3_556 no H10 C13 N2 128.7 3 3 3 no H10 C13 H3 72.7 3 3 3 no H10 C13 C1 58.4 3 3 3 no H10 C13 C11 81.3 3 3 3 no H10 C13 C7 82.5 3 3 3 no H10 C13 H2 137.1 3 3 3 no H10 C13 H4 159.4 3 3 3 no H10 C13 C11 15.7 3 3 3 no H10 C13 N2 63.4 3 3 3 no N2 C13 H3 151.4 3_656 3_656 3_656 no N2 C13 C1 98.99(10) 3_656 3_656 3_656 ? N2 C13 C11 120.30(11) 3_656 3_656 3_656 ? N2 C13 C7 90.85(9) 3_656 3_656 3_656 ? N2 C13 H2 59.1 3_656 3_656 3_656 no N2 C13 H4 55.1 3_656 3_656 3_656 no N2 C13 C11 144.17(12) 3_656 3_656 3_656 ? N2 C13 N2 112.15(10) 3_656 3_656 3_656 ? H3 C13 C1 75.3 3 3 3 no H3 C13 C11 77.7 3 3 3 no H3 C13 C7 112.8 3 3 3 no H3 C13 H2 121.5 3 3 3 no H3 C13 H4 112.8 3 3 3 no H3 C13 C11 59.3 3 3 3 no H3 C13 N2 56.1 3 3 3 no C1 C13 C11 136.49(11) 2_545 2_545 2_545 ? C1 C13 C7 136.48(11) 2_545 2_545 2_545 ? C1 C13 H2 157.8 2_545 2_545 2_545 no C1 C13 H4 141.6 2_545 2_545 2_545 no C1 C13 C11 65.46(9) 2_545 2_545 2_545 ? C1 C13 N2 20.61(5) 2_545 2_545 2_545 ? C11 C13 C7 36.73(8) . . . ? C11 C13 H2 65.2 . . . no C11 C13 H4 80.7 . . . no C11 C13 C11 71.52(10) . . . ? C11 C13 N2 127.47(10) . . . ? C7 C13 H2 54.6 . . . no C7 C13 H4 77.1 . . . no C7 C13 C11 81.96(10) . . . ? C7 C13 N2 145.74(10) . . . ? H2 C13 H4 22.8 1_655 1_655 1_655 no H2 C13 C11 134.3 1_655 1_655 1_655 no H2 C13 N2 159.5 1_655 1_655 1_655 no H4 C13 C11 152.1 1_655 1_655 1_655 no H4 C13 N2 136.7 1_655 1_655 1_655 no C11 C13 N2 64.43(9) 3 3 3 ? C3 H1 C2 34.8 . . . no C3 H1 C4 38.0 . . . no C3 H1 O1 156.1 . . . no C3 H1 H2 89.4 . . . no C3 H1 H5 88.7 . . . no C3 H1 C6 71.8 . . . no C3 H1 C5 68.1 . . . no C3 H1 H8 130.5 . . . no C3 H1 H7 83.3 . . . no C3 H1 H10 110.4 . . . no C3 H1 N1 19.3 . . . no C3 H1 N2 24.7 . . . no C3 H1 H6 82.8 . . . no C3 H1 H4 67.4 . . . no C3 H1 H3 68.8 . . . no C3 H1 C8 121.0 . . . no C3 H1 C1 164.1 . . . no C3 H1 H6 66.9 . . . no C3 H1 C11 110.0 . . . no C3 H1 H11 133.7 . . . no C3 H1 C1 3.1 . . . no C3 H1 H4 69.1 . . . no C3 H1 N1 96.1 . . . no C3 H1 C2 75.8 . . . no C2 H1 C4 72.8 . . . no C2 H1 O1 124.0 . . . no C2 H1 H2 54.6 . . . no C2 H1 H5 122.3 . . . no C2 H1 C6 106.6 . . . no C2 H1 C5 33.3 . . . no C2 H1 H8 134.3 . . . no C2 H1 H7 116.6 . . . no C2 H1 H10 112.9 . . . no C2 H1 N1 15.5 . . . no C2 H1 N2 59.5 . . . no C2 H1 H6 68.0 . . . no C2 H1 H4 34.0 . . . no C2 H1 H3 35.4 . . . no C2 H1 C8 129.5 . . . no C2 H1 C1 131.1 . . . no C2 H1 H6 101.6 . . . no C2 H1 C11 121.7 . . . no C2 H1 H11 155.7 . . . no C2 H1 C1 37.9 . . . no C2 H1 H4 86.8 . . . no C2 H1 N1 91.5 . . . no C2 H1 C2 75.5 . . . no C4 H1 O1 158.6 . . . no C4 H1 H2 127.2 . . . no C4 H1 H5 51.7 . . . no C4 H1 C6 33.8 . . . no C4 H1 C5 106.0 . . . no C4 H1 H8 108.8 . . . no C4 H1 H7 47.6 . . . no C4 H1 H10 100.3 . . . no C4 H1 N1 57.3 . . . no C4 H1 N2 13.3 . . . no C4 H1 H6 102.0 . . . no C4 H1 H4 104.4 . . . no C4 H1 H3 106.1 . . . no C4 H1 C8 99.5 . . . no C4 H1 C1 154.6 . . . no C4 H1 H6 28.9 . . . no C4 H1 C11 91.2 . . . no C4 H1 H11 100.4 . . . no C4 H1 C1 34.9 . . . no C4 H1 H4 56.6 . . . no C4 H1 N1 97.8 . . . no C4 H1 C2 80.9 . . . no O1 H1 H2 71.6 1_455 1_455 1_455 no O1 H1 H5 113.7 1_455 1_455 1_455 no O1 H1 C6 127.6 1_455 1_455 1_455 no O1 H1 C5 91.8 1_455 1_455 1_455 no O1 H1 H8 70.3 1_455 1_455 1_455 no O1 H1 H7 111.4 1_455 1_455 1_455 no O1 H1 H10 62.2 1_455 1_455 1_455 no O1 H1 N1 138.7 1_455 1_455 1_455 no O1 H1 N2 166.9 1_455 1_455 1_455 no O1 H1 H6 76.0 1_455 1_455 1_455 no O1 H1 H4 95.4 1_455 1_455 1_455 no O1 H1 H3 88.7 1_455 1_455 1_455 no O1 H1 C8 80.1 1_455 1_455 1_455 no O1 H1 C1 8.0 1_455 1_455 1_455 no O1 H1 H6 132.4 1_455 1_455 1_455 no O1 H1 C11 68.9 1_455 1_455 1_455 no O1 H1 H11 58.6 1_455 1_455 1_455 no O1 H1 C1 158.7 1_455 1_455 1_455 no O1 H1 H4 131.0 1_455 1_455 1_455 no O1 H1 N1 95.2 1_455 1_455 1_455 no O1 H1 C2 114.6 1_455 1_455 1_455 no H2 H1 H5 163.7 . . . no H2 H1 C6 160.8 . . . no H2 H1 C5 21.4 . . . no H2 H1 H8 105.6 . . . no H2 H1 H7 164.3 . . . no H2 H1 H10 102.7 . . . no H2 H1 N1 70.0 . . . no H2 H1 N2 114.0 . . . no H2 H1 H6 63.7 . . . no H2 H1 H4 24.2 . . . no H2 H1 H3 25.4 . . . no H2 H1 C8 110.3 . . . no H2 H1 C1 77.6 . . . no H2 H1 H6 155.9 . . . no H2 H1 C11 117.6 . . . no H2 H1 H11 128.7 . . . no H2 H1 C1 92.5 . . . no H2 H1 H4 112.2 . . . no H2 H1 N1 81.6 . . . no H2 H1 C2 82.8 . . . no H5 H1 C6 20.6 . . . no H5 H1 C5 152.9 . . . no H5 H1 H8 64.2 . . . no H5 H1 H7 30.5 . . . no H5 H1 H10 93.1 . . . no H5 H1 N1 107.4 . . . no H5 H1 N2 64.6 . . . no H5 H1 H6 132.0 . . . no H5 H1 H4 144.7 . . . no H5 H1 H3 157.5 . . . no H5 H1 C8 57.7 . . . no H5 H1 C1 106.5 . . . no H5 H1 H6 24.7 . . . no H5 H1 C11 78.2 . . . no H5 H1 H11 61.8 . . . no H5 H1 C1 85.6 . . . no H5 H1 H4 52.2 . . . no H5 H1 N1 82.5 . . . no H5 H1 C2 81.0 . . . no C6 H1 C5 139.8 . . . no C6 H1 H8 84.6 . . . no C6 H1 H7 20.9 . . . no C6 H1 H10 88.0 . . . no C6 H1 N1 91.1 . . . no C6 H1 N2 47.2 . . . no C6 H1 H6 116.1 . . . no C6 H1 H4 136.8 . . . no C6 H1 H3 139.2 . . . no C6 H1 C8 77.5 . . . no C6 H1 C1 121.7 . . . no C6 H1 H6 5.0 . . . no C6 H1 C11 74.1 . . . no C6 H1 H11 69.9 . . . no C6 H1 C1 68.7 . . . no C6 H1 H4 57.9 . . . no C6 H1 N1 96.1 . . . no C6 H1 C2 88.5 . . . no C5 H1 H8 120.5 . . . no C5 H1 H7 147.4 . . . no C5 H1 H10 107.6 . . . no C5 H1 N1 48.7 . . . no C5 H1 N2 92.7 . . . no C5 H1 H6 61.0 . . . no C5 H1 H4 11.5 . . . no C5 H1 H3 12.6 . . . no C5 H1 C8 122.2 . . . no C5 H1 C1 98.3 . . . no C5 H1 H6 134.9 . . . no C5 H1 C11 122.0 . . . no C5 H1 H11 145.0 . . . no C5 H1 C1 71.2 . . . no C5 H1 H4 104.3 . . . no C5 H1 N1 86.2 . . . no C5 H1 C2 79.9 . . . no H8 H1 H7 89.6 3_556 3_556 3_556 no H8 H1 H10 111.6 3_556 3_556 3_556 no H8 H1 N1 135.1 3_556 3_556 3_556 no H8 H1 N2 117.3 3_556 3_556 3_556 no H8 H1 H6 146.3 3_556 3_556 3_556 no H8 H1 H4 111.5 3_556 3_556 3_556 no H8 H1 H3 130.3 3_556 3_556 3_556 no H8 H1 C8 9.8 3_556 3_556 3_556 no H8 H1 C1 63.0 3_556 3_556 3_556 no H8 H1 H6 88.1 3_556 3_556 3_556 no H8 H1 C11 104.0 3_556 3_556 3_556 no H8 H1 H11 69.9 3_556 3_556 3_556 no H8 H1 C1 129.1 3_556 3_556 3_556 no H8 H1 H4 61.5 3_556 3_556 3_556 no H8 H1 N1 42.8 3_556 3_556 3_556 no H8 H1 C2 60.3 3_556 3_556 3_556 no H7 H1 H10 67.3 . . . no H7 H1 N1 101.9 . . . no H7 H1 N2 60.0 . . . no H7 H1 H6 101.5 . . . no H7 H1 H4 150.5 . . . no H7 H1 H3 140.0 . . . no H7 H1 C8 85.4 . . . no H7 H1 C1 107.1 . . . no H7 H1 H6 23.9 . . . no H7 H1 C11 53.2 . . . no H7 H1 H11 52.8 . . . no H7 H1 C1 80.3 . . . no H7 H1 H4 78.1 . . . no H7 H1 N1 112.9 . . . no H7 H1 C2 108.6 . . . no H10 H1 N1 112.9 4_455 4_455 4_455 no H10 H1 N2 104.7 4_455 4_455 4_455 no H10 H1 H6 47.9 4_455 4_455 4_455 no H10 H1 H4 118.9 4_455 4_455 4_455 no H10 H1 H3 95.4 4_455 4_455 4_455 no H10 H1 C8 117.6 4_455 4_455 4_455 no H10 H1 C1 64.6 4_455 4_455 4_455 no H10 H1 H6 89.9 4_455 4_455 4_455 no H10 H1 C11 15.0 4_455 4_455 4_455 no H10 H1 H11 44.3 4_455 4_455 4_455 no H10 H1 C1 109.9 4_455 4_455 4_455 no H10 H1 H4 145.0 4_455 4_455 4_455 no H10 H1 N1 153.0 4_455 4_455 4_455 no H10 H1 C2 171.5 4_455 4_455 4_455 no N1 H1 N2 44.0 . . . no N1 H1 H6 74.0 . . . no N1 H1 H4 48.7 . . . no N1 H1 H3 50.1 . . . no N1 H1 C8 127.6 . . . no N1 H1 C1 146.2 . . . no N1 H1 H6 86.2 . . . no N1 H1 C11 117.7 . . . no N1 H1 H11 148.4 . . . no N1 H1 C1 22.4 . . . no N1 H1 H4 78.5 . . . no N1 H1 N1 93.7 . . . no N1 H1 C2 74.9 . . . no N2 H1 H6 95.5 . . . no N2 H1 H4 91.4 . . . no N2 H1 H3 93.1 . . . no N2 H1 C8 107.6 . . . no N2 H1 C1 166.6 . . . no N2 H1 H6 42.2 . . . no N2 H1 C11 98.3 . . . no N2 H1 H11 112.5 . . . no N2 H1 C1 21.6 . . . no N2 H1 H4 59.4 . . . no N2 H1 N1 97.4 . . . no N2 H1 C2 78.4 . . . no H6 H1 H4 72.5 4_454 4_454 4_454 no H6 H1 H3 48.5 4_454 4_454 4_454 no H6 H1 C8 156.0 4_454 4_454 4_454 no H6 H1 C1 83.3 4_454 4_454 4_454 no H6 H1 H6 114.5 4_454 4_454 4_454 no H6 H1 C11 61.2 4_454 4_454 4_454 no H6 H1 H11 91.6 4_454 4_454 4_454 no H6 H1 C1 84.4 4_454 4_454 4_454 no H6 H1 H4 151.8 4_454 4_454 4_454 no H6 H1 N1 145.3 4_454 4_454 4_454 no H6 H1 C2 140.3 4_454 4_454 4_454 no H4 H1 H3 24.0 . . . no H4 H1 C8 112.0 . . . no H4 H1 C1 100.9 . . . no H4 H1 H6 132.1 . . . no H4 H1 C11 133.4 . . . no H4 H1 H11 152.8 . . . no H4 H1 C1 70.4 . . . no H4 H1 H4 93.8 . . . no H4 H1 N1 75.1 . . . no H4 H1 C2 68.5 . . . no H3 H1 C8 133.4 . . . no H3 H1 C1 96.0 . . . no H3 H1 H6 134.4 . . . no H3 H1 C11 109.6 . . . no H3 H1 H11 135.4 . . . no H3 H1 C1 71.9 . . . no H3 H1 H4 115.2 . . . no H3 H1 N1 98.6 . . . no H3 H1 C2 92.2 . . . no C8 H1 C1 72.8 3_556 3_556 3_556 no C8 H1 H6 80.7 3_556 3_556 3_556 no C8 H1 C11 108.1 3_556 3_556 3_556 no C8 H1 H11 74.2 3_556 3_556 3_556 no C8 H1 C1 119.5 3_556 3_556 3_556 no C8 H1 H4 52.0 3_556 3_556 3_556 no C8 H1 N1 38.9 3_556 3_556 3_556 no C8 H1 C2 54.0 3_556 3_556 3_556 no C1 H1 H6 126.6 1_455 1_455 1_455 no C1 H1 C11 69.4 1_455 1_455 1_455 no C1 H1 H11 54.3 1_455 1_455 1_455 no C1 H1 C1 166.7 1_455 1_455 1_455 no C1 H1 H4 124.2 1_455 1_455 1_455 no C1 H1 N1 91.0 1_455 1_455 1_455 no C1 H1 C2 111.0 1_455 1_455 1_455 no H6 H1 C11 76.5 . . . no H6 H1 H11 74.3 . . . no H6 H1 C1 63.8 . . . no H6 H1 H4 56.8 . . . no H6 H1 N1 96.4 . . . no H6 H1 C2 87.3 . . . no C11 H1 H11 34.1 4_455 4_455 4_455 no C11 H1 C1 108.7 4_455 4_455 4_455 no C11 H1 H4 130.1 4_455 4_455 4_455 no C11 H1 N1 146.8 4_455 4_455 4_455 no C11 H1 C2 158.1 4_455 4_455 4_455 no H11 H1 C1 131.2 4_455 4_455 4_455 no H11 H1 H4 109.3 4_455 4_455 4_455 no H11 H1 N1 112.6 4_455 4_455 4_455 no H11 H1 C2 127.3 4_455 4_455 4_455 no C1 H1 H4 67.6 . . . no C1 H1 N1 96.3 . . . no C1 H1 C2 75.9 . . . no H4 H1 N1 42.0 3_556 3_556 3_556 no H4 H1 C2 30.6 3_556 3_556 3_556 no N1 H1 C2 20.4 3_556 3_556 3_556 no C5 H2 H4 34.1 . . . no C5 H2 H3 34.4 . . . no C5 H2 C2 43.0 . . . no C5 H2 H1 95.2 . . . no C5 H2 C3 74.1 . . . no C5 H2 O1 144.5 . . . no C5 H2 H7 99.1 . . . no C5 H2 C8 148.1 . . . no C5 H2 H6 79.7 . . . no C5 H2 H8 151.6 . . . no C5 H2 C9 122.4 . . . no C5 H2 N1 29.3 . . . no C5 H2 C7 154.3 . . . no C5 H2 H12 108.2 . . . no C5 H2 C6 89.0 . . . no C5 H2 H9 57.6 . . . no C5 H2 N2 99.4 . . . no C5 H2 C10 112.8 . . . no C5 H2 C4 79.4 . . . no C5 H2 C13 108.4 . . . no C5 H2 C7 7.2 . . . no C5 H2 C1 155.8 . . . no C5 H2 C1 111.8 . . . no H4 H2 H3 53.8 . . . no H4 H2 C2 67.0 . . . no H4 H2 H1 114.8 . . . no H4 H2 C3 95.3 . . . no H4 H2 O1 166.2 . . . no H4 H2 H7 122.9 . . . no H4 H2 C8 120.1 . . . no H4 H2 H6 111.9 . . . no H4 H2 H8 118.0 . . . no H4 H2 C9 98.3 . . . no H4 H2 N1 54.3 . . . no H4 H2 C7 140.3 . . . no H4 H2 H12 75.0 . . . no H4 H2 C6 117.4 . . . no H4 H2 H9 39.7 . . . no H4 H2 N2 69.5 . . . no H4 H2 C10 99.3 . . . no H4 H2 C4 51.7 . . . no H4 H2 C13 78.7 . . . no H4 H2 C7 37.3 . . . no H4 H2 C1 166.4 . . . no H4 H2 C1 86.8 . . . no H3 H2 C2 68.8 . . . no H3 H2 H1 113.4 . . . no H3 H2 C3 95.7 . . . no H3 H2 O1 135.4 . . . no H3 H2 H7 69.6 . . . no H3 H2 C8 123.4 . . . no H3 H2 H6 61.6 . . . no H3 H2 H8 138.1 . . . no H3 H2 C9 100.2 . . . no H3 H2 N1 57.8 . . . no H3 H2 C7 120.2 . . . no H3 H2 H12 106.7 . . . no H3 H2 C6 63.8 . . . no H3 H2 H9 47.4 . . . no H3 H2 N2 122.3 . . . no H3 H2 C10 83.8 . . . no H3 H2 C4 105.5 . . . no H3 H2 C13 97.8 . . . no H3 H2 C7 40.2 . . . no H3 H2 C1 139.7 . . . no H3 H2 C1 140.6 . . . no C2 H2 H1 52.3 . . . no C2 H2 C3 31.2 . . . no C2 H2 O1 105.0 . . . no C2 H2 H7 101.9 . . . no C2 H2 C8 167.7 . . . no C2 H2 H6 72.1 . . . no C2 H2 H8 151.8 . . . no C2 H2 C9 164.9 . . . no C2 H2 N1 13.9 . . . no C2 H2 C7 152.5 . . . no C2 H2 H12 135.3 . . . no C2 H2 C6 87.7 . . . no C2 H2 H9 100.2 . . . no C2 H2 N2 100.7 . . . no C2 H2 C10 152.5 . . . no C2 H2 C4 83.8 . . . no C2 H2 C13 144.8 . . . no C2 H2 C7 36.0 . . . no C2 H2 C1 116.2 . . . no C2 H2 C1 98.4 . . . no H1 H2 C3 21.1 . . . no H1 H2 O1 54.2 . . . no H1 H2 H7 93.1 . . . no H1 H2 C8 116.6 . . . no H1 H2 H6 72.3 . . . no H1 H2 H8 106.8 . . . no H1 H2 C9 142.4 . . . no H1 H2 N1 66.1 . . . no H1 H2 C7 103.4 . . . no H1 H2 H12 135.8 . . . no H1 H2 C6 84.0 . . . no H1 H2 H9 152.3 . . . no H1 H2 N2 98.3 . . . no H1 H2 C10 145.9 . . . no H1 H2 C4 97.0 . . . no H1 H2 C13 148.3 . . . no H1 H2 C7 88.3 . . . no H1 H2 C1 64.7 . . . no H1 H2 C1 81.0 . . . no C3 H2 O1 74.8 . . . no C3 H2 H7 98.0 . . . no C3 H2 C8 137.5 . . . no C3 H2 H6 70.8 . . . no C3 H2 H8 125.9 . . . no C3 H2 C9 163.2 . . . no C3 H2 N1 45.0 . . . no C3 H2 C7 124.0 . . . no C3 H2 H12 141.9 . . . no C3 H2 C6 85.6 . . . no C3 H2 H9 131.2 . . . no C3 H2 N2 99.7 . . . no C3 H2 C10 161.5 . . . no C3 H2 C4 91.2 . . . no C3 H2 C13 157.7 . . . no C3 H2 C7 67.1 . . . no C3 H2 C1 85.6 . . . no C3 H2 C1 87.4 . . . no O1 H2 H7 68.9 1_455 1_455 1_455 no O1 H2 C8 65.9 1_455 1_455 1_455 no O1 H2 H6 74.3 1_455 1_455 1_455 no O1 H2 H8 63.5 1_455 1_455 1_455 no O1 H2 C9 90.1 1_455 1_455 1_455 no O1 H2 N1 118.6 1_455 1_455 1_455 no O1 H2 C7 49.3 1_455 1_455 1_455 no O1 H2 H12 106.8 1_455 1_455 1_455 no O1 H2 C6 72.0 1_455 1_455 1_455 no O1 H2 H9 152.8 1_455 1_455 1_455 no O1 H2 N2 102.3 1_455 1_455 1_455 no O1 H2 C10 92.5 1_455 1_455 1_455 no O1 H2 C4 117.9 1_455 1_455 1_455 no O1 H2 C13 106.8 1_455 1_455 1_455 no O1 H2 C7 139.0 1_455 1_455 1_455 no O1 H2 C1 11.5 1_455 1_455 1_455 no O1 H2 C1 83.3 1_455 1_455 1_455 no H7 H2 C8 82.8 4_454 4_454 4_454 no H7 H2 H6 30.0 4_454 4_454 4_454 no H7 H2 H8 97.5 4_454 4_454 4_454 no H7 H2 C9 82.9 4_454 4_454 4_454 no H7 H2 N1 103.6 4_454 4_454 4_454 no H7 H2 C7 62.8 4_454 4_454 4_454 no H7 H2 H12 118.5 4_454 4_454 4_454 no H7 H2 C6 14.2 4_454 4_454 4_454 no H7 H2 H9 96.1 4_454 4_454 4_454 no H7 H2 N2 157.2 4_454 4_454 4_454 no H7 H2 C10 64.5 4_454 4_454 4_454 no H7 H2 C4 170.0 4_454 4_454 4_454 no H7 H2 C13 103.3 4_454 4_454 4_454 no H7 H2 C7 101.5 4_454 4_454 4_454 no H7 H2 C1 70.3 4_454 4_454 4_454 no H7 H2 C1 148.8 4_454 4_454 4_454 no C8 H2 H6 111.3 1_455 1_455 1_455 no C8 H2 H8 17.3 1_455 1_455 1_455 no C8 H2 C9 25.8 1_455 1_455 1_455 no C8 H2 N1 173.1 1_455 1_455 1_455 no C8 H2 C7 23.4 1_455 1_455 1_455 no C8 H2 H12 46.8 1_455 1_455 1_455 no C8 H2 C6 96.6 1_455 1_455 1_455 no C8 H2 H9 90.5 1_455 1_455 1_455 no C8 H2 N2 74.5 1_455 1_455 1_455 no C8 H2 C10 39.6 1_455 1_455 1_455 no C8 H2 C4 93.3 1_455 1_455 1_455 no C8 H2 C13 41.5 1_455 1_455 1_455 no C8 H2 C7 154.7 1_455 1_455 1_455 no C8 H2 C1 54.4 1_455 1_455 1_455 no C8 H2 C1 73.0 1_455 1_455 1_455 no H6 H2 H8 123.7 4_454 4_454 4_454 no H6 H2 C9 112.6 4_454 4_454 4_454 no H6 H2 N1 75.4 4_454 4_454 4_454 no H6 H2 C7 89.2 4_454 4_454 4_454 no H6 H2 H12 147.2 4_454 4_454 4_454 no H6 H2 C6 15.9 4_454 4_454 4_454 no H6 H2 H9 104.3 4_454 4_454 4_454 no H6 H2 N2 170.4 4_454 4_454 4_454 no H6 H2 C10 93.1 4_454 4_454 4_454 no H6 H2 C4 155.4 4_454 4_454 4_454 no H6 H2 C13 131.5 4_454 4_454 4_454 no H6 H2 C7 79.4 4_454 4_454 4_454 no H6 H2 C1 81.3 4_454 4_454 4_454 no H6 H2 C1 152.0 4_454 4_454 4_454 no H8 H2 C9 37.9 1_455 1_455 1_455 no H8 H2 N1 158.0 1_455 1_455 1_455 no H8 H2 C7 34.9 1_455 1_455 1_455 no H8 H2 H12 43.4 1_455 1_455 1_455 no H8 H2 C6 110.6 1_455 1_455 1_455 no H8 H2 H9 97.9 1_455 1_455 1_455 no H8 H2 N2 60.4 1_455 1_455 1_455 no H8 H2 C10 55.5 1_455 1_455 1_455 no H8 H2 C4 80.3 1_455 1_455 1_455 no H8 H2 C13 44.9 1_455 1_455 1_455 no H8 H2 C7 155.1 1_455 1_455 1_455 no H8 H2 C1 52.5 1_455 1_455 1_455 no H8 H2 C1 56.2 1_455 1_455 1_455 no C9 H2 N1 151.1 1_455 1_455 1_455 no C9 H2 C7 42.0 1_455 1_455 1_455 no C9 H2 H12 36.0 1_455 1_455 1_455 no C9 H2 C6 96.7 1_455 1_455 1_455 no C9 H2 H9 64.9 1_455 1_455 1_455 no C9 H2 N2 76.0 1_455 1_455 1_455 no C9 H2 C10 21.1 1_455 1_455 1_455 no C9 H2 C4 89.5 1_455 1_455 1_455 no C9 H2 C13 22.8 1_455 1_455 1_455 no C9 H2 C7 129.3 1_455 1_455 1_455 no C9 H2 C1 78.9 1_455 1_455 1_455 no C9 H2 C1 83.5 1_455 1_455 1_455 no N1 H2 C7 163.3 . . . no N1 H2 H12 126.7 . . . no N1 H2 C6 89.9 . . . no N1 H2 H9 86.3 . . . no N1 H2 N2 99.1 . . . no N1 H2 C10 141.1 . . . no N1 H2 C4 80.0 . . . no N1 H2 C13 133.0 . . . no N1 H2 C7 22.2 . . . no N1 H2 C1 129.9 . . . no N1 H2 C1 101.8 . . . no C7 H2 H12 70.0 1_455 1_455 1_455 no C7 H2 C6 75.7 1_455 1_455 1_455 no C7 H2 H9 104.0 1_455 1_455 1_455 no C7 H2 N2 95.3 1_455 1_455 1_455 no C7 H2 C10 44.3 1_455 1_455 1_455 no C7 H2 C4 115.1 1_455 1_455 1_455 no C7 H2 C13 62.6 1_455 1_455 1_455 no C7 H2 C7 160.5 1_455 1_455 1_455 no C7 H2 C1 38.9 1_455 1_455 1_455 no C7 H2 C1 88.7 1_455 1_455 1_455 no H12 H2 C6 131.8 1_455 1_455 1_455 no H12 H2 H9 59.5 1_455 1_455 1_455 no H12 H2 N2 42.2 1_455 1_455 1_455 no H12 H2 C10 54.3 1_455 1_455 1_455 no H12 H2 C4 53.6 1_455 1_455 1_455 no H12 H2 C13 15.8 1_455 1_455 1_455 no H12 H2 C7 112.3 1_455 1_455 1_455 no H12 H2 C1 95.9 1_455 1_455 1_455 no H12 H2 C1 55.8 1_455 1_455 1_455 no C6 H2 H9 99.1 4_454 4_454 4_454 no C6 H2 N2 171.0 4_454 4_454 4_454 no C6 H2 C10 77.5 4_454 4_454 4_454 no C6 H2 C4 168.4 4_454 4_454 4_454 no C6 H2 C13 116.3 4_454 4_454 4_454 no C6 H2 C7 90.3 4_454 4_454 4_454 no C6 H2 C1 76.2 4_454 4_454 4_454 no C6 H2 C1 155.3 4_454 4_454 4_454 no H9 H2 N2 82.8 3 3 3 no H9 H2 C10 60.3 3 3 3 no H9 H2 C4 74.7 3 3 3 no H9 H2 C13 53.1 3 3 3 no H9 H2 C7 64.3 3 3 3 no H9 H2 C1 142.8 3 3 3 no H9 H2 C1 103.3 3 3 3 no N2 H2 C10 96.0 3_556 3_556 3_556 no N2 H2 C4 20.3 3_556 3_556 3_556 no N2 H2 C13 58.0 3_556 3_556 3_556 no N2 H2 C7 98.5 3_556 3_556 3_556 no N2 H2 C1 96.9 3_556 3_556 3_556 no N2 H2 C1 20.5 3_556 3_556 3_556 no C10 H2 C4 106.8 1_455 1_455 1_455 no C10 H2 C13 38.9 1_455 1_455 1_455 no C10 H2 C7 120.0 1_455 1_455 1_455 no C10 H2 C1 82.9 1_455 1_455 1_455 no C10 H2 C1 104.7 1_455 1_455 1_455 no C4 H2 C13 68.1 3_556 3_556 3_556 no C4 H2 C7 78.2 3_556 3_556 3_556 no C4 H2 C1 114.7 3_556 3_556 3_556 no C4 H2 C1 35.2 3_556 3_556 3_556 no C13 H2 C7 114.1 1_455 1_455 1_455 no C13 H2 C1 95.3 1_455 1_455 1_455 no C13 H2 C1 70.9 1_455 1_455 1_455 no C7 H2 C1 150.6 . . . no C7 H2 C1 108.8 . . . no C1 H2 C1 79.6 1_455 1_455 1_455 no C5 H3 H4 38.7 . . . no C5 H3 H2 36.2 . . . no C5 H3 C2 40.1 . . . no C5 H3 H6 103.0 . . . no C5 H3 N1 61.1 . . . no C5 H3 H11 116.5 . . . no C5 H3 C7 82.6 . . . no C5 H3 H9 106.5 . . . no C5 H3 C12 110.1 . . . no C5 H3 H7 109.8 . . . no C5 H3 H14 149.2 . . . no C5 H3 C3 39.4 . . . no C5 H3 C6 113.8 . . . no C5 H3 H1 38.3 . . . no C5 H3 N2 143.5 . . . no C5 H3 C4 137.4 . . . no C5 H3 C8 77.2 . . . no C5 H3 C10 114.6 . . . no C5 H3 H13 162.3 . . . no C5 H3 C13 152.7 . . . no C5 H3 C11 120.7 . . . no C5 H3 C9 83.8 . . . no C5 H3 C10 103.5 . . . no H4 H3 H2 60.6 . . . no H4 H3 C2 67.5 . . . no H4 H3 H6 141.7 . . . no H4 H3 N1 71.8 . . . no H4 H3 H11 117.7 . . . no H4 H3 C7 74.2 . . . no H4 H3 H9 68.9 . . . no H4 H3 C12 99.5 . . . no H4 H3 H7 139.1 . . . no H4 H3 H14 118.3 . . . no H4 H3 C3 75.2 . . . no H4 H3 C6 150.2 . . . no H4 H3 H1 76.9 . . . no H4 H3 N2 165.9 . . . no H4 H3 C4 173.0 . . . no H4 H3 C8 58.4 . . . no H4 H3 C10 76.3 . . . no H4 H3 H13 123.8 . . . no H4 H3 C13 115.6 . . . no H4 H3 C11 98.7 . . . no H4 H3 C9 76.2 . . . no H4 H3 C10 94.9 . . . no H2 H3 C2 66.6 . . . no H2 H3 H6 88.1 . . . no H2 H3 N1 93.5 . . . no H2 H3 H11 142.8 . . . no H2 H3 C7 118.5 . . . no H2 H3 H9 108.3 . . . no H2 H3 C12 145.0 . . . no H2 H3 H7 79.4 . . . no H2 H3 H14 122.9 . . . no H2 H3 C3 54.5 . . . no H2 H3 C6 90.0 . . . no H2 H3 H1 41.2 . . . no H2 H3 N2 130.8 . . . no H2 H3 C4 112.8 . . . no H2 H3 C8 112.4 . . . no H2 H3 C10 117.9 . . . no H2 H3 H13 148.8 . . . no H2 H3 C13 135.0 . . . no H2 H3 C11 156.6 . . . no H2 H3 C9 56.1 . . . no H2 H3 C10 72.5 . . . no C2 H3 H6 80.5 . . . no C2 H3 N1 28.5 . . . no C2 H3 H11 78.4 . . . no C2 H3 C7 58.4 . . . no C2 H3 H9 131.4 . . . no C2 H3 C12 79.4 . . . no C2 H3 H7 105.7 . . . no C2 H3 H14 170.1 . . . no C2 H3 C3 18.4 . . . no C2 H3 C6 97.6 . . . no C2 H3 H1 33.7 . . . no C2 H3 N2 107.5 . . . no C2 H3 C4 113.0 . . . no C2 H3 C8 65.7 . . . no C2 H3 C10 134.2 . . . no C2 H3 H13 144.5 . . . no C2 H3 C13 157.9 . . . no C2 H3 C11 96.3 . . . no C2 H3 C9 121.8 . . . no C2 H3 C10 139.1 . . . no H6 H3 N1 90.2 4_454 4_454 4_454 no H6 H3 H11 73.3 4_454 4_454 4_454 no H6 H3 C7 106.9 4_454 4_454 4_454 no H6 H3 H9 147.6 4_454 4_454 4_454 no H6 H3 C12 94.6 4_454 4_454 4_454 no H6 H3 H7 32.8 4_454 4_454 4_454 no H6 H3 H14 96.7 4_454 4_454 4_454 no H6 H3 C3 68.3 4_454 4_454 4_454 no H6 H3 C6 17.9 4_454 4_454 4_454 no H6 H3 H1 64.8 4_454 4_454 4_454 no H6 H3 N2 44.4 4_454 4_454 4_454 no H6 H3 C4 35.3 4_454 4_454 4_454 no H6 H3 C8 126.4 4_454 4_454 4_454 no H6 H3 C10 141.7 4_454 4_454 4_454 no H6 H3 H13 94.6 4_454 4_454 4_454 no H6 H3 C13 102.0 4_454 4_454 4_454 no H6 H3 C11 105.4 4_454 4_454 4_454 no H6 H3 C9 105.6 4_454 4_454 4_454 no H6 H3 C10 96.0 4_454 4_454 4_454 no N1 H3 H11 55.6 . . . no N1 H3 C7 30.4 . . . no N1 H3 H9 115.5 . . . no N1 H3 C12 51.6 . . . no N1 H3 H7 122.0 . . . no N1 H3 H14 143.0 . . . no N1 H3 C3 45.8 . . . no N1 H3 C6 107.8 . . . no N1 H3 H1 61.7 . . . no N1 H3 N2 97.5 . . . no N1 H3 C4 112.2 . . . no N1 H3 C8 42.1 . . . no N1 H3 C10 113.9 . . . no N1 H3 H13 117.5 . . . no N1 H3 C13 129.6 . . . no N1 H3 C11 67.9 . . . no N1 H3 C9 144.2 . . . no N1 H3 C10 164.5 . . . no H11 H3 C7 43.5 . . . no H11 H3 H9 104.2 . . . no H11 H3 C12 21.4 . . . no H11 H3 H7 98.8 . . . no H11 H3 H14 91.7 . . . no H11 H3 C3 88.4 . . . no H11 H3 C6 81.9 . . . no H11 H3 H1 101.7 . . . no H11 H3 N2 48.4 . . . no H11 H3 C4 68.8 . . . no H11 H3 C8 60.5 . . . no H11 H3 C10 95.4 . . . no H11 H3 H13 66.6 . . . no H11 H3 C13 81.3 . . . no H11 H3 C11 34.7 . . . no H11 H3 C9 159.6 . . . no H11 H3 C10 139.9 . . . no C7 H3 H9 89.8 . . . no C7 H3 C12 28.1 . . . no C7 H3 H7 138.7 . . . no C7 H3 H14 114.1 . . . no C7 H3 C3 76.2 . . . no C7 H3 C6 121.1 . . . no C7 H3 H1 92.0 . . . no C7 H3 N2 91.9 . . . no C7 H3 C4 112.2 . . . no C7 H3 C8 19.6 . . . no C7 H3 C10 85.8 . . . no C7 H3 H13 90.5 . . . no C7 H3 C13 100.4 . . . no C7 H3 C11 39.6 . . . no C7 H3 C9 146.8 . . . no C7 H3 C10 154.4 . . . no H9 H3 C12 87.5 3 3 3 no H9 H3 H7 121.3 3 3 3 no H9 H3 H14 51.0 3 3 3 no H9 H3 C3 143.8 3 3 3 no H9 H3 C6 131.0 3 3 3 no H9 H3 H1 143.9 3 3 3 no H9 H3 N2 109.5 3 3 3 no H9 H3 C4 112.9 3 3 3 no H9 H3 C8 73.7 3 3 3 no H9 H3 C10 9.6 3 3 3 no H9 H3 H13 57.0 3 3 3 no H9 H3 C13 46.8 3 3 3 no H9 H3 C11 70.1 3 3 3 no H9 H3 C9 65.4 3 3 3 no H9 H3 C10 64.6 3 3 3 no C12 H3 H7 119.5 . . . no C12 H3 H14 91.5 . . . no C12 H3 C3 94.3 . . . no C12 H3 C6 103.0 . . . no C12 H3 H1 109.8 . . . no C12 H3 N2 66.5 . . . no C12 H3 C4 87.4 . . . no C12 H3 C8 41.1 . . . no C12 H3 C10 79.9 . . . no C12 H3 H13 65.9 . . . no C12 H3 C13 78.5 . . . no C12 H3 C11 18.7 . . . no C12 H3 C9 152.4 . . . no C12 H3 C10 141.3 . . . no H7 H3 H14 75.5 4_454 4_454 4_454 no H7 H3 C3 89.0 4_454 4_454 4_454 no H7 H3 C6 17.6 4_454 4_454 4_454 no H7 H3 H1 78.3 4_454 4_454 4_454 no H7 H3 N2 54.3 4_454 4_454 4_454 no H7 H3 C4 34.0 4_454 4_454 4_454 no H7 H3 C8 158.2 4_454 4_454 4_454 no H7 H3 C10 120.1 4_454 4_454 4_454 no H7 H3 H13 86.1 4_454 4_454 4_454 no H7 H3 C13 86.0 4_454 4_454 4_454 no H7 H3 C11 122.2 4_454 4_454 4_454 no H7 H3 C9 74.5 4_454 4_454 4_454 no H7 H3 C10 63.2 4_454 4_454 4_454 no H14 H3 C3 164.3 3 3 3 no H14 H3 C6 80.7 3 3 3 no H14 H3 H1 152.1 3 3 3 no H14 H3 N2 64.9 3 3 3 no H14 H3 C4 62.4 3 3 3 no H14 H3 C8 109.6 3 3 3 no H14 H3 C10 46.2 3 3 3 no H14 H3 H13 25.8 3 3 3 no H14 H3 C13 13.7 3 3 3 no H14 H3 C11 75.2 3 3 3 no H14 H3 C9 68.1 3 3 3 no H14 H3 C10 50.4 3 3 3 no C3 H3 C6 83.7 . . . no C3 H3 H1 16.0 . . . no C3 H3 N2 104.2 . . . no C3 H3 C4 103.2 . . . no C3 H3 C8 84.1 . . . no C3 H3 C10 149.4 . . . no C3 H3 H13 153.3 . . . no C3 H3 C13 167.7 . . . no C3 H3 C11 112.3 . . . no C3 H3 C9 110.4 . . . no C3 H3 C10 124.2 . . . no C6 H3 H1 77.2 4_454 4_454 4_454 no C6 H3 N2 41.0 4_454 4_454 4_454 no C6 H3 C4 24.1 4_454 4_454 4_454 no C6 H3 C8 140.6 4_454 4_454 4_454 no C6 H3 C10 126.8 4_454 4_454 4_454 no C6 H3 H13 83.7 4_454 4_454 4_454 no C6 H3 C13 88.1 4_454 4_454 4_454 no C6 H3 C11 108.8 4_454 4_454 4_454 no C6 H3 C9 92.1 4_454 4_454 4_454 no C6 H3 C10 79.6 4_454 4_454 4_454 no H1 H3 N2 106.5 . . . no H1 H3 C4 99.7 . . . no H1 H3 C8 98.3 . . . no H1 H3 C10 152.7 . . . no H1 H3 H13 158.9 . . . no H1 H3 C13 164.3 . . . no H1 H3 C11 128.1 . . . no H1 H3 C9 95.9 . . . no H1 H3 C10 108.3 . . . no N2 H3 C4 21.0 4_454 4_454 4_454 no N2 H3 C8 107.5 4_454 4_454 4_454 no N2 H3 C10 100.8 4_454 4_454 4_454 no N2 H3 H13 52.5 4_454 4_454 4_454 no N2 H3 C13 63.8 4_454 4_454 4_454 no N2 H3 C11 68.2 4_454 4_454 4_454 no N2 H3 C9 116.4 4_454 4_454 4_454 no N2 H3 C10 96.9 4_454 4_454 4_454 no C4 H3 C8 128.5 4_454 4_454 4_454 no C4 H3 C10 106.4 4_454 4_454 4_454 no C4 H3 H13 60.2 4_454 4_454 4_454 no C4 H3 C13 66.7 4_454 4_454 4_454 no C4 H3 C11 88.2 4_454 4_454 4_454 no C4 H3 C9 98.2 4_454 4_454 4_454 no C4 H3 C10 80.3 4_454 4_454 4_454 no C8 H3 C10 71.8 . . . no C8 H3 H13 90.9 . . . no C8 H3 C13 96.5 . . . no C8 H3 C11 44.2 . . . no C8 H3 C9 127.2 . . . no C8 H3 C10 136.8 . . . no C10 H3 H13 48.4 3 3 3 no C10 H3 C13 39.6 3 3 3 no C10 H3 C11 61.9 3 3 3 no C10 H3 C9 72.6 3 3 3 no C10 H3 C10 68.9 3 3 3 no H13 H3 C13 14.9 3 3 3 no H13 H3 C11 50.9 3 3 3 no H13 H3 C9 93.5 3 3 3 no H13 H3 C10 76.2 3 3 3 no C13 H3 C11 61.8 3 3 3 no C13 H3 C9 79.1 3 3 3 no C13 H3 C10 62.9 3 3 3 no C11 H3 C9 133.9 . . . no C11 H3 C10 123.5 . . . no C9 H3 C10 20.4 1_455 1_455 1_455 no C5 H4 H3 41.8 . . . no C5 H4 H2 38.6 . . . no C5 H4 C2 42.8 . . . no C5 H4 H9 122.2 . . . no C5 H4 N1 65.8 . . . no C5 H4 C7 85.4 . . . no C5 H4 H5 163.3 . . . no C5 H4 C4 131.6 . . . no C5 H4 C3 40.3 . . . no C5 H4 C8 110.9 . . . no C5 H4 C6 158.9 . . . no C5 H4 H1 37.3 . . . no C5 H4 C12 77.4 . . . no C5 H4 H8 114.5 . . . no C5 H4 N2 119.2 . . . no C5 H4 H12 117.6 . . . no C5 H4 C3 116.6 . . . no C5 H4 H6 159.0 . . . no C5 H4 C10 123.1 . . . no C5 H4 H11 61.2 . . . no C5 H4 H1 120.0 . . . no C5 H4 H14 120.5 . . . no C5 H4 C9 89.5 . . . no C5 H4 C13 112.1 . . . no C5 H4 H14 82.2 . . . no C5 H4 H6 16.2 . . . no H3 H4 H2 65.6 . . . no H3 H4 C2 72.8 . . . no H3 H4 H9 81.7 . . . no H3 H4 N1 78.7 . . . no H3 H4 C7 76.8 . . . no H3 H4 H5 148.1 . . . no H3 H4 C4 171.4 . . . no H3 H4 C3 79.1 . . . no H3 H4 C8 99.6 . . . no H3 H4 C6 159.0 . . . no H3 H4 H1 79.1 . . . no H3 H4 C12 56.5 . . . no H3 H4 H8 112.9 . . . no H3 H4 N2 149.7 . . . no H3 H4 H12 115.8 . . . no H3 H4 C3 155.4 . . . no H3 H4 H6 146.3 . . . no H3 H4 C10 81.7 . . . no H3 H4 H11 42.5 . . . no H3 H4 H1 150.1 . . . no H3 H4 H14 98.9 . . . no H3 H4 C9 82.8 . . . no H3 H4 C13 101.6 . . . no H3 H4 H14 43.3 . . . no H3 H4 H6 25.6 . . . no H2 H4 C2 69.7 . . . no H2 H4 H9 119.0 . . . no H2 H4 N1 98.7 . . . no H2 H4 C7 123.5 . . . no H2 H4 H5 144.4 . . . no H2 H4 C4 105.9 . . . no H2 H4 C3 55.8 . . . no H2 H4 C8 147.4 . . . no H2 H4 C6 127.9 . . . no H2 H4 H1 41.1 . . . no H2 H4 C12 115.1 . . . no H2 H4 H8 144.0 . . . no H2 H4 N2 86.3 . . . no H2 H4 H12 80.1 . . . no H2 H4 C3 105.4 . . . no H2 H4 H6 120.6 . . . no H2 H4 C10 124.3 . . . no H2 H4 H11 98.5 . . . no H2 H4 H1 117.3 . . . no H2 H4 H14 91.7 . . . no H2 H4 C9 58.5 . . . no H2 H4 C13 78.5 . . . no H2 H4 H14 87.3 . . . no H2 H4 H6 47.3 . . . no C2 H4 H9 146.4 . . . no C2 H4 N1 29.7 . . . no C2 H4 C7 59.5 . . . no C2 H4 H5 120.7 . . . no C2 H4 C4 105.3 . . . no C2 H4 C3 18.2 . . . no C2 H4 C8 78.3 . . . no C2 H4 C6 125.0 . . . no C2 H4 H1 33.6 . . . no C2 H4 C12 67.7 . . . no C2 H4 H8 75.6 . . . no C2 H4 N2 109.1 . . . no C2 H4 H12 141.6 . . . no C2 H4 C3 82.6 . . . no C2 H4 H6 140.8 . . . no C2 H4 C10 141.9 . . . no C2 H4 H11 58.9 . . . no C2 H4 H1 80.5 . . . no C2 H4 H14 161.3 . . . no C2 H4 C9 128.0 . . . no C2 H4 C13 147.1 . . . no C2 H4 H14 115.6 . . . no C2 H4 H6 53.0 . . . no H9 H4 N1 124.5 3 3 3 no H9 H4 C7 94.0 3 3 3 no H9 H4 H5 72.7 3 3 3 no H9 H4 C4 103.0 3 3 3 no H9 H4 C3 160.3 3 3 3 no H9 H4 C8 84.9 3 3 3 no H9 H4 C6 77.5 3 3 3 no H9 H4 H1 157.4 3 3 3 no H9 H4 C12 80.1 3 3 3 no H9 H4 H8 95.3 3 3 3 no H9 H4 N2 104.0 3 3 3 no H9 H4 H12 69.6 3 3 3 no H9 H4 C3 121.2 3 3 3 no H9 H4 H6 66.3 3 3 3 no H9 H4 C10 6.5 3 3 3 no H9 H4 H11 87.5 3 3 3 no H9 H4 H1 116.3 3 3 3 no H9 H4 H14 42.8 3 3 3 no H9 H4 C9 67.9 3 3 3 no H9 H4 C13 58.8 3 3 3 no H9 H4 H14 40.0 3 3 3 no H9 H4 H6 106.6 3 3 3 no N1 H4 C7 31.0 . . . no N1 H4 H5 100.1 . . . no N1 H4 C4 103.9 . . . no N1 H4 C3 46.8 . . . no N1 H4 C8 48.9 . . . no N1 H4 C6 111.2 . . . no N1 H4 H1 62.8 . . . no N1 H4 C12 46.0 . . . no N1 H4 H8 48.8 . . . no N1 H4 N2 118.6 . . . no N1 H4 H12 162.5 . . . no N1 H4 C3 80.4 . . . no N1 H4 H6 127.9 . . . no N1 H4 C10 118.4 . . . no N1 H4 H11 45.3 . . . no N1 H4 H1 71.4 . . . no N1 H4 H14 167.1 . . . no N1 H4 C9 155.3 . . . no N1 H4 C13 176.7 . . . no N1 H4 H14 112.4 . . . no N1 H4 H6 69.5 . . . no C7 H4 H5 86.0 . . . no C7 H4 C4 109.7 . . . no C7 H4 C3 77.4 . . . no C7 H4 C8 26.0 . . . no C7 H4 C6 101.9 . . . no C7 H4 H1 93.1 . . . no C7 H4 C12 23.3 . . . no C7 H4 H8 36.3 . . . no C7 H4 N2 131.2 . . . no C7 H4 H12 156.3 . . . no C7 H4 C3 91.6 . . . no C7 H4 H6 114.2 . . . no C7 H4 C10 87.6 . . . no C7 H4 H11 34.3 . . . no C7 H4 H1 78.2 . . . no C7 H4 H14 136.1 . . . no C7 H4 C9 154.5 . . . no C7 H4 C13 152.3 . . . no C7 H4 H14 93.2 . . . no C7 H4 H6 81.4 . . . no H5 H4 C4 40.1 3_556 3_556 3_556 no H5 H4 C3 123.5 3_556 3_556 3_556 no H5 H4 C8 60.0 3_556 3_556 3_556 no H5 H4 C6 16.8 3_556 3_556 3_556 no H5 H4 H1 129.2 3_556 3_556 3_556 no H5 H4 C12 99.6 3_556 3_556 3_556 no H5 H4 H8 52.7 3_556 3_556 3_556 no H5 H4 N2 58.2 3_556 3_556 3_556 no H5 H4 H12 73.0 3_556 3_556 3_556 no H5 H4 C3 49.3 3_556 3_556 3_556 no H5 H4 H6 29.0 3_556 3_556 3_556 no H5 H4 C10 70.8 3_556 3_556 3_556 no H5 H4 H11 116.1 3_556 3_556 3_556 no H5 H4 H1 43.9 3_556 3_556 3_556 no H5 H4 H14 75.2 3_556 3_556 3_556 no H5 H4 C9 104.3 3_556 3_556 3_556 no H5 H4 C13 81.5 3_556 3_556 3_556 no H5 H4 H14 112.6 3_556 3_556 3_556 no H5 H4 H6 167.3 3_556 3_556 3_556 no C4 H4 C3 96.7 3_556 3_556 3_556 no C4 H4 C8 88.0 3_556 3_556 3_556 no C4 H4 C6 27.3 3_556 3_556 3_556 no C4 H4 H1 94.8 3_556 3_556 3_556 no C4 H4 C12 131.0 3_556 3_556 3_556 no C4 H4 H8 74.1 3_556 3_556 3_556 no C4 H4 N2 22.4 3_556 3_556 3_556 no C4 H4 H12 60.3 3_556 3_556 3_556 no C4 H4 C3 24.0 3_556 3_556 3_556 no C4 H4 H6 36.9 3_556 3_556 3_556 no C4 H4 C10 103.8 3_556 3_556 3_556 no C4 H4 H11 143.8 3_556 3_556 3_556 no C4 H4 H1 33.3 3_556 3_556 3_556 no C4 H4 H14 80.4 3_556 3_556 3_556 no C4 H4 C9 92.3 3_556 3_556 3_556 no C4 H4 C13 75.3 3_556 3_556 3_556 no C4 H4 H14 139.0 3_556 3_556 3_556 no C4 H4 H6 147.6 3_556 3_556 3_556 no C3 H4 C8 93.9 . . . no C3 H4 C6 121.5 . . . no C3 H4 H1 16.1 . . . no C3 H4 C12 85.6 . . . no C3 H4 H8 88.2 . . . no C3 H4 N2 94.9 . . . no C3 H4 H12 123.4 . . . no C3 H4 C3 77.3 . . . no C3 H4 H6 133.5 . . . no C3 H4 C10 157.9 . . . no C3 H4 H11 75.3 . . . no C3 H4 H1 79.7 . . . no C3 H4 H14 145.6 . . . no C3 H4 C9 113.6 . . . no C3 H4 C13 129.9 . . . no C3 H4 H14 121.8 . . . no C3 H4 H6 54.9 . . . no C8 H4 C6 76.1 . . . no C8 H4 H1 109.8 . . . no C8 H4 C12 43.1 . . . no C8 H4 H8 15.8 . . . no C8 H4 N2 110.4 . . . no C8 H4 H12 131.5 . . . no C8 H4 C3 75.7 . . . no C8 H4 H6 88.3 . . . no C8 H4 C10 78.6 . . . no C8 H4 H11 58.1 . . . no C8 H4 H1 61.2 . . . no C8 H4 H14 120.1 . . . no C8 H4 C9 152.2 . . . no C8 H4 C13 134.1 . . . no C8 H4 H14 101.5 . . . no C8 H4 H6 107.3 . . . no C6 H4 H1 121.8 3_556 3_556 3_556 no C6 H4 C12 116.5 3_556 3_556 3_556 no C6 H4 H8 66.9 3_556 3_556 3_556 no C6 H4 N2 42.1 3_556 3_556 3_556 no C6 H4 H12 58.8 3_556 3_556 3_556 no C6 H4 C3 44.2 3_556 3_556 3_556 no C6 H4 H6 17.0 3_556 3_556 3_556 no C6 H4 C10 77.3 3_556 3_556 3_556 no C6 H4 H11 132.9 3_556 3_556 3_556 no C6 H4 H1 44.6 3_556 3_556 3_556 no C6 H4 H14 67.2 3_556 3_556 3_556 no C6 H4 C9 91.7 3_556 3_556 3_556 no C6 H4 C13 69.6 3_556 3_556 3_556 no C6 H4 H14 116.7 3_556 3_556 3_556 no C6 H4 H6 174.7 3_556 3_556 3_556 no H1 H4 C12 98.8 . . . no H1 H4 H8 103.0 . . . no H1 H4 N2 87.2 . . . no H1 H4 H12 108.6 . . . no H1 H4 C3 80.0 . . . no H1 H4 H6 129.1 . . . no H1 H4 C10 160.0 . . . no H1 H4 H11 86.3 . . . no H1 H4 H1 86.2 . . . no H1 H4 H14 129.5 . . . no H1 H4 C9 97.9 . . . no H1 H4 C13 113.9 . . . no H1 H4 H14 118.1 . . . no H1 H4 H6 53.4 . . . no C12 H4 H8 57.1 . . . no C12 H4 N2 153.4 . . . no C12 H4 H12 149.7 . . . no C12 H4 C3 114.8 . . . no C12 H4 H6 123.6 . . . no C12 H4 C10 74.7 . . . no C12 H4 H11 16.6 . . . no C12 H4 H1 101.1 . . . no C12 H4 H14 122.2 . . . no C12 H4 C9 131.5 . . . no C12 H4 C13 136.8 . . . no C12 H4 H14 70.5 . . . no C12 H4 H6 68.0 . . . no H8 H4 N2 96.3 . . . no H8 H4 H12 125.5 . . . no H8 H4 C3 60.0 . . . no H8 H4 H6 81.6 . . . no H8 H4 C10 89.3 . . . no H8 H4 H11 70.5 . . . no H8 H4 H1 45.5 . . . no H8 H4 H14 123.0 . . . no H8 H4 C9 155.8 . . . no H8 H4 C13 133.3 . . . no H8 H4 H14 116.9 . . . no H8 H4 H6 115.4 . . . no N2 H4 H12 44.1 3_556 3_556 3_556 no N2 H4 C3 40.4 3_556 3_556 3_556 no N2 H4 H6 42.3 3_556 3_556 3_556 no N2 H4 C10 107.2 3_556 3_556 3_556 no N2 H4 H11 163.5 3_556 3_556 3_556 no N2 H4 H1 53.2 3_556 3_556 3_556 no N2 H4 H14 69.5 3_556 3_556 3_556 no N2 H4 C9 72.5 3_556 3_556 3_556 no N2 H4 C13 59.7 3_556 3_556 3_556 no N2 H4 H14 129.1 3_556 3_556 3_556 no N2 H4 H6 132.7 3_556 3_556 3_556 no H12 H4 C3 83.2 1_455 1_455 1_455 no H12 H4 H6 44.1 1_455 1_455 1_455 no H12 H4 C10 75.2 1_455 1_455 1_455 no H12 H4 H11 152.2 1_455 1_455 1_455 no H12 H4 H1 93.5 1_455 1_455 1_455 no H12 H4 H14 27.7 1_455 1_455 1_455 no H12 H4 C9 33.5 1_455 1_455 1_455 no H12 H4 C13 15.6 1_455 1_455 1_455 no H12 H4 H14 85.0 1_455 1_455 1_455 no H12 H4 H6 119.0 1_455 1_455 1_455 no C3 H4 H6 58.3 3_556 3_556 3_556 no C3 H4 C10 119.9 3_556 3_556 3_556 no C3 H4 H11 123.3 3_556 3_556 3_556 no C3 H4 H1 14.5 3_556 3_556 3_556 no C3 H4 H14 104.3 3_556 3_556 3_556 no C3 H4 C9 112.9 3_556 3_556 3_556 no C3 H4 C13 98.6 3_556 3_556 3_556 no C3 H4 H14 160.9 3_556 3_556 3_556 no C3 H4 H6 132.1 3_556 3_556 3_556 no H6 H4 C10 67.7 3_556 3_556 3_556 no H6 H4 H11 139.7 3_556 3_556 3_556 no H6 H4 H1 61.0 3_556 3_556 3_556 no H6 H4 H14 50.2 3_556 3_556 3_556 no H6 H4 C9 75.8 3_556 3_556 3_556 no H6 H4 C13 53.3 3_556 3_556 3_556 no H6 H4 H14 103.0 3_556 3_556 3_556 no H6 H4 H6 162.6 3_556 3_556 3_556 no C10 H4 H11 83.1 3 3 3 no C10 H4 H1 113.4 3 3 3 no C10 H4 H14 48.9 3 3 3 no C10 H4 C9 74.3 3 3 3 no C10 H4 C13 64.9 3 3 3 no C10 H4 H14 41.9 3 3 3 no C10 H4 H6 107.1 3 3 3 no H11 H4 H1 111.2 . . . no H11 H4 H14 125.7 . . . no H11 H4 C9 123.4 . . . no H11 H4 C13 136.6 . . . no H11 H4 H14 67.2 . . . no H11 H4 H6 51.4 . . . no H1 H4 H14 110.5 3_556 3_556 3_556 no H1 H4 C9 125.3 3_556 3_556 3_556 no H1 H4 C13 108.2 3_556 3_556 3_556 no H1 H4 H14 154.8 3_556 3_556 3_556 no H1 H4 H6 133.2 3_556 3_556 3_556 no H14 H4 C9 33.3 1_455 1_455 1_455 no H14 H4 C13 16.2 1_455 1_455 1_455 no H14 H4 H14 60.3 1_455 1_455 1_455 no H14 H4 H6 113.4 1_455 1_455 1_455 no C9 H4 C13 22.8 1_455 1_455 1_455 no C9 H4 H14 61.4 1_455 1_455 1_455 no C9 H4 H6 86.8 1_455 1_455 1_455 no C13 H4 H14 69.5 1_455 1_455 1_455 no C13 H4 H6 109.3 1_455 1_455 1_455 no H14 H4 H6 67.0 3 3 3 no C6 H5 H7 44.3 . . . no C6 H5 H6 32.0 . . . no C6 H5 C4 40.9 . . . no C6 H5 H1 84.5 . . . no C6 H5 H10 103.3 . . . no C6 H5 C3 68.3 . . . no C6 H5 H8 144.6 . . . no C6 H5 H13 145.4 . . . no C6 H5 H4 98.1 . . . no C6 H5 C8 155.0 . . . no C6 H5 N2 32.8 . . . no C6 H5 H9 105.8 . . . no C6 H5 H11 106.3 . . . no C6 H5 C13 158.2 . . . no C6 H5 C9 175.2 . . . no C6 H5 H12 149.2 . . . no C6 H5 C11 110.6 . . . no C6 H5 C12 90.2 . . . no C6 H5 O1 88.8 . . . no C6 H5 C5 98.8 . . . no C6 H5 H12 48.3 . . . no C6 H5 C10 111.8 . . . no C6 H5 C7 139.7 . . . no H7 H5 H6 60.6 . . . no H7 H5 C4 68.9 . . . no H7 H5 H1 81.8 . . . no H7 H5 H10 106.1 . . . no H7 H5 C3 78.6 . . . no H7 H5 H8 129.1 . . . no H7 H5 H13 106.8 . . . no H7 H5 H4 140.7 . . . no H7 H5 C8 145.2 . . . no H7 H5 N2 71.7 . . . no H7 H5 H9 136.9 . . . no H7 H5 H11 62.8 . . . no H7 H5 C13 115.6 . . . no H7 H5 C9 140.1 . . . no H7 H5 H12 105.1 . . . no H7 H5 C11 116.1 . . . no H7 H5 C12 46.2 . . . no H7 H5 O1 62.2 . . . no H7 H5 C5 140.4 . . . no H7 H5 H12 90.2 . . . no H7 H5 C10 132.5 . . . no H7 H5 C7 156.7 . . . no H6 H5 C4 67.6 . . . no H6 H5 H1 115.8 . . . no H6 H5 H10 71.7 . . . no H6 H5 C3 97.8 . . . no H6 H5 H8 165.9 . . . no H6 H5 H13 125.7 . . . no H6 H5 H4 94.2 . . . no H6 H5 C8 154.2 . . . no H6 H5 N2 52.8 . . . no H6 H5 H9 79.2 . . . no H6 H5 H11 119.0 . . . no H6 H5 C13 139.3 . . . no H6 H5 C9 144.7 . . . no H6 H5 H12 148.0 . . . no H6 H5 C11 78.6 . . . no H6 H5 C12 103.0 . . . no H6 H5 O1 72.8 . . . no H6 H5 C5 96.8 . . . no H6 H5 H12 34.4 . . . no H6 H5 C10 81.7 . . . no H6 H5 C7 137.9 . . . no C4 H5 H1 50.3 . . . no C4 H5 H10 135.1 . . . no C4 H5 C3 30.7 . . . no C4 H5 H8 104.6 . . . no C4 H5 H13 163.0 . . . no C4 H5 H4 73.8 . . . no C4 H5 C8 114.5 . . . no C4 H5 N2 17.5 . . . no C4 H5 H9 110.9 . . . no C4 H5 H11 110.4 . . . no C4 H5 C13 152.6 . . . no C4 H5 C9 138.8 . . . no C4 H5 H12 137.5 . . . no C4 H5 C11 137.2 . . . no C4 H5 C12 101.0 . . . no C4 H5 O1 127.6 . . . no C4 H5 C5 72.4 . . . no C4 H5 H12 59.6 . . . no C4 H5 C10 124.2 . . . no C4 H5 C7 102.6 . . . no H1 H5 H10 171.5 . . . no H1 H5 C3 20.0 . . . no H1 H5 H8 61.0 . . . no H1 H5 H13 113.4 . . . no H1 H5 H4 83.9 . . . no H1 H5 C8 76.8 . . . no H1 H5 N2 67.4 . . . no H1 H5 H9 133.1 . . . no H1 H5 H11 75.4 . . . no H1 H5 C13 102.6 . . . no H1 H5 C9 97.7 . . . no H1 H5 H12 87.5 . . . no H1 H5 C11 161.7 . . . no H1 H5 C12 77.3 . . . no H1 H5 O1 133.3 . . . no H1 H5 C5 80.2 . . . no H1 H5 H12 107.4 . . . no H1 H5 C10 144.1 . . . no H1 H5 C7 76.5 . . . no H10 H5 C3 163.1 1_556 1_556 1_556 no H10 H5 H8 110.7 1_556 1_556 1_556 no H10 H5 H13 61.7 1_556 1_556 1_556 no H10 H5 H4 91.6 1_556 1_556 1_556 no H10 H5 C8 94.7 1_556 1_556 1_556 no H10 H5 N2 117.7 1_556 1_556 1_556 no H10 H5 H9 41.9 1_556 1_556 1_556 no H10 H5 H11 105.1 1_556 1_556 1_556 no H10 H5 C13 71.4 1_556 1_556 1_556 no H10 H5 C9 74.2 1_556 1_556 1_556 no H10 H5 H12 87.3 1_556 1_556 1_556 no H10 H5 C11 10.0 1_556 1_556 1_556 no H10 H5 C12 105.7 1_556 1_556 1_556 no H10 H5 O1 51.4 1_556 1_556 1_556 no H10 H5 C5 95.0 1_556 1_556 1_556 no H10 H5 H12 76.3 1_556 1_556 1_556 no H10 H5 C10 29.5 1_556 1_556 1_556 no H10 H5 C7 95.1 1_556 1_556 1_556 no C3 H5 H8 76.3 . . . no C3 H5 H13 133.3 . . . no C3 H5 H4 75.7 . . . no C3 H5 C8 89.7 . . . no C3 H5 N2 47.6 . . . no C3 H5 H9 124.4 . . . no C3 H5 H11 91.5 . . . no C3 H5 C13 121.9 . . . no C3 H5 C9 113.0 . . . no C3 H5 H12 107.4 . . . no C3 H5 C11 158.9 . . . no C3 H5 C12 89.4 . . . no C3 H5 O1 139.4 . . . no C3 H5 C5 72.6 . . . no C3 H5 H12 87.6 . . . no C3 H5 C10 138.3 . . . no C3 H5 C7 83.9 . . . no H8 H5 H13 64.5 3_556 3_556 3_556 no H8 H5 H4 72.0 3_556 3_556 3_556 no H8 H5 C8 17.7 3_556 3_556 3_556 no H8 H5 N2 117.1 3_556 3_556 3_556 no H8 H5 H9 93.5 3_556 3_556 3_556 no H8 H5 H11 74.4 3_556 3_556 3_556 no H8 H5 C13 50.3 3_556 3_556 3_556 no H8 H5 C9 37.0 3_556 3_556 3_556 no H8 H5 H12 45.0 3_556 3_556 3_556 no H8 H5 C11 102.2 3_556 3_556 3_556 no H8 H5 C12 89.9 3_556 3_556 3_556 no H8 H5 O1 120.0 3_556 3_556 3_556 no H8 H5 C5 69.3 3_556 3_556 3_556 no H8 H5 H12 131.6 3_556 3_556 3_556 no H8 H5 C10 94.1 3_556 3_556 3_556 no H8 H5 C7 29.8 3_556 3_556 3_556 no H13 H5 H4 112.5 3_556 3_556 3_556 no H13 H5 C8 59.1 3_556 3_556 3_556 no H13 H5 N2 178.2 3_556 3_556 3_556 no H13 H5 H9 83.8 3_556 3_556 3_556 no H13 H5 H11 55.2 3_556 3_556 3_556 no H13 H5 C13 14.3 3_556 3_556 3_556 no H13 H5 C9 36.9 3_556 3_556 3_556 no H13 H5 H12 25.9 3_556 3_556 3_556 no H13 H5 C11 59.8 3_556 3_556 3_556 no H13 H5 C12 67.2 3_556 3_556 3_556 no H13 H5 O1 57.2 3_556 3_556 3_556 no H13 H5 C5 112.8 3_556 3_556 3_556 no H13 H5 H12 137.4 3_556 3_556 3_556 no H13 H5 C10 71.4 3_556 3_556 3_556 no H13 H5 C7 74.8 3_556 3_556 3_556 no H4 H5 C8 63.7 3_556 3_556 3_556 no H4 H5 N2 69.1 3_556 3_556 3_556 no H4 H5 H9 49.7 3_556 3_556 3_556 no H4 H5 H11 146.0 3_556 3_556 3_556 no H4 H5 C13 103.2 3_556 3_556 3_556 no H4 H5 C9 78.1 3_556 3_556 3_556 no H4 H5 H12 110.6 3_556 3_556 3_556 no H4 H5 C11 83.8 3_556 3_556 3_556 no H4 H5 C12 158.7 3_556 3_556 3_556 no H4 H5 O1 142.8 3_556 3_556 3_556 no H4 H5 C5 3.8 3_556 3_556 3_556 no H4 H5 H12 59.7 3_556 3_556 3_556 no H4 H5 C10 62.8 3_556 3_556 3_556 no H4 H5 C7 45.2 3_556 3_556 3_556 no C8 H5 N2 122.7 3_556 3_556 3_556 no C8 H5 H9 76.3 3_556 3_556 3_556 no C8 H5 H11 85.2 3_556 3_556 3_556 no C8 H5 C13 45.4 3_556 3_556 3_556 no C8 H5 C9 24.4 3_556 3_556 3_556 no C8 H5 H12 47.4 3_556 3_556 3_556 no C8 H5 C11 85.6 3_556 3_556 3_556 no C8 H5 C12 101.7 3_556 3_556 3_556 no C8 H5 O1 116.2 3_556 3_556 3_556 no C8 H5 C5 61.9 3_556 3_556 3_556 no C8 H5 H12 122.2 3_556 3_556 3_556 no C8 H5 C10 76.4 3_556 3_556 3_556 no C8 H5 C7 18.5 3_556 3_556 3_556 no N2 H5 H9 96.8 . . . no N2 H5 H11 124.1 . . . no N2 H5 C13 167.4 . . . no N2 H5 C9 144.9 . . . no N2 H5 H12 154.9 . . . no N2 H5 C11 119.9 . . . no N2 H5 C12 111.8 . . . no N2 H5 O1 121.1 . . . no N2 H5 C5 68.8 . . . no N2 H5 H12 42.3 . . . no N2 H5 C10 108.9 . . . no N2 H5 C7 107.0 . . . no H9 H5 H11 138.7 1_556 1_556 1_556 no H9 H5 C13 84.6 1_556 1_556 1_556 no H9 H5 C9 69.6 1_556 1_556 1_556 no H9 H5 H12 101.3 1_556 1_556 1_556 no H9 H5 C11 34.5 1_556 1_556 1_556 no H9 H5 C12 145.9 1_556 1_556 1_556 no H9 H5 O1 93.2 1_556 1_556 1_556 no H9 H5 C5 53.2 1_556 1_556 1_556 no H9 H5 H12 59.0 1_556 1_556 1_556 no H9 H5 C10 14.2 1_556 1_556 1_556 no H9 H5 C7 66.1 1_556 1_556 1_556 no H11 H5 C13 57.0 4_455 4_455 4_455 no H11 H5 C9 78.4 4_455 4_455 4_455 no H11 H5 H12 42.9 4_455 4_455 4_455 no H11 H5 C11 108.5 4_455 4_455 4_455 no H11 H5 C12 16.6 4_455 4_455 4_455 no H11 H5 O1 62.3 4_455 4_455 4_455 no H11 H5 C5 142.8 4_455 4_455 4_455 no H11 H5 H12 152.5 4_455 4_455 4_455 no H11 H5 C10 125.4 4_455 4_455 4_455 no H11 H5 C7 102.9 4_455 4_455 4_455 no C13 H5 C9 25.2 3_556 3_556 3_556 no C13 H5 H12 17.4 3_556 3_556 3_556 no C13 H5 C11 67.3 3_556 3_556 3_556 no C13 H5 C12 71.7 3_556 3_556 3_556 no C13 H5 O1 71.2 3_556 3_556 3_556 no C13 H5 C5 102.7 3_556 3_556 3_556 no C13 H5 H12 142.9 3_556 3_556 3_556 no C13 H5 C10 74.4 3_556 3_556 3_556 no C13 H5 C7 62.0 3_556 3_556 3_556 no C9 H5 H12 35.4 3_556 3_556 3_556 no C9 H5 C11 66.5 3_556 3_556 3_556 no C9 H5 C12 94.4 3_556 3_556 3_556 no C9 H5 O1 92.6 3_556 3_556 3_556 no C9 H5 C5 77.5 3_556 3_556 3_556 no C9 H5 H12 126.9 3_556 3_556 3_556 no C9 H5 C10 64.0 3_556 3_556 3_556 no C9 H5 C7 37.9 3_556 3_556 3_556 no H12 H5 C11 84.2 3_556 3_556 3_556 no H12 H5 C12 59.0 3_556 3_556 3_556 no H12 H5 O1 75.3 3_556 3_556 3_556 no H12 H5 C5 109.1 3_556 3_556 3_556 no H12 H5 H12 160.2 3_556 3_556 3_556 no H12 H5 C10 91.7 3_556 3_556 3_556 no H12 H5 C7 65.8 3_556 3_556 3_556 no C11 H5 C12 111.8 1_556 1_556 1_556 no C11 H5 O1 59.8 1_556 1_556 1_556 no C11 H5 C5 87.1 1_556 1_556 1_556 no C11 H5 H12 77.7 1_556 1_556 1_556 no C11 H5 C10 20.9 1_556 1_556 1_556 no C11 H5 C7 85.2 1_556 1_556 1_556 no C12 H5 O1 56.5 4_455 4_455 4_455 no C12 H5 C5 154.9 4_455 4_455 4_455 no C12 H5 H12 135.9 4_455 4_455 4_455 no C12 H5 C10 131.7 4_455 4_455 4_455 no C12 H5 C7 119.1 4_455 4_455 4_455 no O1 H5 C5 146.4 4_455 4_455 4_455 no O1 H5 H12 101.9 4_455 4_455 4_455 no O1 H5 C10 80.6 4_455 4_455 4_455 no O1 H5 C7 129.8 4_455 4_455 4_455 no C5 H5 H12 62.3 3_556 3_556 3_556 no C5 H5 C10 66.1 3_556 3_556 3_556 no C5 H5 C7 43.4 3_556 3_556 3_556 no H12 H5 C10 68.6 3_656 3_656 3_656 no H12 H5 C7 104.3 3_656 3_656 3_656 no C10 H5 C7 70.5 1_556 1_556 1_556 no C6 H6 H7 37.2 . . . no C6 H6 H5 28.9 . . . no C6 H6 C4 40.5 . . . no C6 H6 N2 72.2 . . . no C6 H6 H12 122.3 . . . no C6 H6 H10 98.8 . . . no C6 H6 H3 107.4 . . . no C6 H6 C5 117.7 . . . no C6 H6 H14 134.5 . . . no C6 H6 H2 108.0 . . . no C6 H6 C2 145.1 . . . no C6 H6 C13 130.8 . . . no C6 H6 H11 121.4 . . . no C6 H6 H1 134.3 . . . no C6 H6 C3 149.0 . . . no C6 H6 C3 27.5 . . . no C6 H6 H9 96.2 . . . no C6 H6 H4 65.3 . . . no C6 H6 C11 102.5 . . . no C6 H6 O1 93.9 . . . no C6 H6 H1 12.9 . . . no C6 H6 H13 142.1 . . . no C6 H6 C1 71.3 . . . no C6 H6 N1 151.5 . . . no C6 H6 H4 115.2 . . . no H7 H6 H5 50.8 . . . no H7 H6 C4 65.1 . . . no H7 H6 N2 91.7 . . . no H7 H6 H12 152.5 . . . no H7 H6 H10 99.6 . . . no H7 H6 H3 77.8 . . . no H7 H6 C5 83.1 . . . no H7 H6 H14 166.5 . . . no H7 H6 H2 71.0 . . . no H7 H6 C2 109.0 . . . no H7 H6 C13 166.5 . . . no H7 H6 H11 118.4 . . . no H7 H6 H1 101.6 . . . no H7 H6 C3 113.5 . . . no H7 H6 C3 55.0 . . . no H7 H6 H9 120.7 . . . no H7 H6 H4 101.9 . . . no H7 H6 C11 106.8 . . . no H7 H6 O1 66.4 . . . no H7 H6 H1 44.6 . . . no H7 H6 H13 166.7 . . . no H7 H6 C1 91.0 . . . no H7 H6 N1 121.8 . . . no H7 H6 H4 81.7 . . . no H5 H6 C4 64.6 . . . no H5 H6 N2 94.5 . . . no H5 H6 H12 124.0 . . . no H5 H6 H10 70.2 . . . no H5 H6 H3 128.6 . . . no H5 H6 C5 131.5 . . . no H5 H6 H14 116.5 . . . no H5 H6 H2 115.3 . . . no H5 H6 C2 149.8 . . . no H5 H6 C13 123.3 . . . no H5 H6 H11 147.6 . . . no H5 H6 H1 118.6 . . . no H5 H6 C3 134.4 . . . no H5 H6 C3 52.5 . . . no H5 H6 H9 71.8 . . . no H5 H6 H4 56.9 . . . no H5 H6 C11 73.6 . . . no H5 H6 O1 80.3 . . . no H5 H6 H1 39.4 . . . no H5 H6 H13 137.6 . . . no H5 H6 C1 93.7 . . . no H5 H6 N1 168.6 . . . no H5 H6 H4 131.2 . . . no C4 H6 N2 31.7 . . . no C4 H6 H12 88.0 . . . no C4 H6 H10 131.1 . . . no C4 H6 H3 96.3 . . . no C4 H6 C5 113.3 . . . no C4 H6 H14 116.1 . . . no C4 H6 H2 117.1 . . . no C4 H6 C2 133.0 . . . no C4 H6 C13 101.6 . . . no C4 H6 H11 83.1 . . . no C4 H6 H1 161.1 . . . no C4 H6 C3 156.7 . . . no C4 H6 C3 13.0 . . . no C4 H6 H9 105.7 . . . no C4 H6 H4 60.9 . . . no C4 H6 C11 130.8 . . . no C4 H6 O1 131.1 . . . no C4 H6 H1 27.5 . . . no C4 H6 H13 107.2 . . . no C4 H6 C1 30.9 . . . no C4 H6 N1 122.4 . . . no C4 H6 H4 108.8 . . . no N2 H6 H12 60.9 . . . no N2 H6 H10 147.0 . . . no N2 H6 H3 85.7 . . . no N2 H6 C5 102.0 . . . no N2 H6 H14 94.2 . . . no N2 H6 H2 115.1 . . . no N2 H6 C2 109.7 . . . no N2 H6 C13 76.2 . . . no N2 H6 H11 53.4 . . . no N2 H6 H1 145.5 . . . no N2 H6 C3 130.8 . . . no N2 H6 C3 44.7 . . . no N2 H6 H9 107.8 . . . no N2 H6 H4 67.7 . . . no N2 H6 C11 141.3 . . . no N2 H6 O1 155.5 . . . no N2 H6 H1 59.3 . . . no N2 H6 H13 78.0 . . . no N2 H6 C1 0.8 . . . no N2 H6 N1 94.4 . . . no N2 H6 H4 97.7 . . . no H12 H6 H10 102.8 3_656 3_656 3_656 no H12 H6 H3 100.8 3_656 3_656 3_656 no H12 H6 C5 103.8 3_656 3_656 3_656 no H12 H6 H14 34.6 3_656 3_656 3_656 no H12 H6 H2 120.7 3_656 3_656 3_656 no H12 H6 C2 84.5 3_656 3_656 3_656 no H12 H6 C13 15.7 3_656 3_656 3_656 no H12 H6 H11 48.3 3_656 3_656 3_656 no H12 H6 H1 102.9 3_656 3_656 3_656 no H12 H6 C3 88.7 3_656 3_656 3_656 no H12 H6 C3 99.1 3_656 3_656 3_656 no H12 H6 H9 70.4 3_656 3_656 3_656 no H12 H6 H4 67.1 3_656 3_656 3_656 no H12 H6 C11 95.0 3_656 3_656 3_656 no H12 H6 O1 140.9 3_656 3_656 3_656 no H12 H6 H1 111.6 3_656 3_656 3_656 no H12 H6 H13 20.0 3_656 3_656 3_656 no H12 H6 C1 61.5 3_656 3_656 3_656 no H12 H6 N1 66.9 3_656 3_656 3_656 no H12 H6 H4 103.0 3_656 3_656 3_656 no H10 H6 H3 126.9 1_556 1_556 1_556 no H10 H6 C5 110.0 1_556 1_556 1_556 no H10 H6 H14 69.2 1_556 1_556 1_556 no H10 H6 H2 98.0 1_556 1_556 1_556 no H10 H6 C2 95.8 1_556 1_556 1_556 no H10 H6 C13 87.8 1_556 1_556 1_556 no H10 H6 H11 138.5 1_556 1_556 1_556 no H10 H6 H1 62.0 1_556 1_556 1_556 no H10 H6 C3 72.1 1_556 1_556 1_556 no H10 H6 C3 121.3 1_556 1_556 1_556 no H10 H6 H9 40.3 1_556 1_556 1_556 no H10 H6 H4 79.6 1_556 1_556 1_556 no H10 H6 C11 7.9 1_556 1_556 1_556 no H10 H6 O1 53.1 1_556 1_556 1_556 no H10 H6 H1 109.5 1_556 1_556 1_556 no H10 H6 H13 93.6 1_556 1_556 1_556 no H10 H6 C1 146.8 1_556 1_556 1_556 no H10 H6 N1 105.3 1_556 1_556 1_556 no H10 H6 H4 114.5 1_556 1_556 1_556 no H3 H6 C5 17.3 4 4 4 no H3 H6 H14 114.7 4 4 4 no H3 H6 H2 30.3 4 4 4 no H3 H6 C2 40.6 4 4 4 no H3 H6 C13 106.8 4 4 4 no H3 H6 H11 53.9 4 4 4 no H3 H6 H1 66.7 4 4 4 no H3 H6 C3 61.7 4 4 4 no H3 H6 C3 100.6 4 4 4 no H3 H6 H9 155.7 4 4 4 no H3 H6 H4 153.4 4 4 4 no H3 H6 C11 130.7 4 4 4 no H3 H6 O1 79.3 4 4 4 no H3 H6 H1 104.6 4 4 4 no H3 H6 H13 92.9 4 4 4 no H3 H6 C1 86.0 4 4 4 no H3 H6 N1 45.3 4 4 4 no H3 H6 H4 12.7 4 4 4 no C5 H6 H14 107.4 4 4 4 no C5 H6 H2 18.2 4 4 4 no C5 H6 C2 27.6 4 4 4 no C5 H6 C13 105.0 4 4 4 no C5 H6 H11 62.3 4 4 4 no C5 H6 H1 49.5 4 4 4 no C5 H6 C3 45.6 4 4 4 no C5 H6 C3 116.4 4 4 4 no C5 H6 H9 140.4 4 4 4 no C5 H6 H4 168.5 4 4 4 no C5 H6 C11 113.5 4 4 4 no C5 H6 O1 66.0 4 4 4 no C5 H6 H1 117.9 4 4 4 no C5 H6 H13 90.7 4 4 4 no C5 H6 C1 102.4 4 4 4 no C5 H6 N1 39.1 4 4 4 no C5 H6 H4 4.6 4 4 4 no H14 H6 H2 116.9 3_656 3_656 3_656 no H14 H6 C2 80.3 3_656 3_656 3_656 no H14 H6 C13 19.0 3_656 3_656 3_656 no H14 H6 H11 74.7 3_656 3_656 3_656 no H14 H6 H1 80.1 3_656 3_656 3_656 no H14 H6 C3 71.1 3_656 3_656 3_656 no H14 H6 C3 123.6 3_656 3_656 3_656 no H14 H6 H9 45.8 3_656 3_656 3_656 no H14 H6 H4 69.4 3_656 3_656 3_656 no H14 H6 C11 61.6 3_656 3_656 3_656 no H14 H6 O1 109.6 3_656 3_656 3_656 no H14 H6 H1 130.6 3_656 3_656 3_656 no H14 H6 H13 26.1 3_656 3_656 3_656 no H14 H6 C1 94.8 3_656 3_656 3_656 no H14 H6 N1 69.8 3_656 3_656 3_656 no H14 H6 H4 109.5 3_656 3_656 3_656 no H2 H6 C2 38.2 4 4 4 no H2 H6 C13 119.3 4 4 4 no H2 H6 H11 80.5 4 4 4 no H2 H6 H1 44.0 4 4 4 no H2 H6 C3 47.0 4 4 4 no H2 H6 C3 115.7 4 4 4 no H2 H6 H9 135.4 4 4 4 no H2 H6 H4 172.2 4 4 4 no H2 H6 C11 103.2 4 4 4 no H2 H6 O1 49.1 4 4 4 no H2 H6 H1 112.3 4 4 4 no H2 H6 H13 105.5 4 4 4 no H2 H6 C1 115.2 4 4 4 no H2 H6 N1 54.2 4 4 4 no H2 H6 H4 20.8 4 4 4 no C2 H6 C13 81.1 4 4 4 no C2 H6 H11 57.8 4 4 4 no C2 H6 H1 35.8 4 4 4 no C2 H6 C3 23.7 4 4 4 no C2 H6 C3 140.3 4 4 4 no C2 H6 H9 115.0 4 4 4 no C2 H6 H4 149.1 4 4 4 no C2 H6 C11 96.1 4 4 4 no C2 H6 O1 70.1 4 4 4 no C2 H6 H1 145.1 4 4 4 no C2 H6 H13 67.5 4 4 4 no C2 H6 C1 110.4 4 4 4 no C2 H6 N1 18.8 4 4 4 no C2 H6 H4 30.7 4 4 4 no C13 H6 H11 58.9 3_656 3_656 3_656 no C13 H6 H1 91.8 3_656 3_656 3_656 no C13 H6 C3 79.4 3_656 3_656 3_656 no C13 H6 C3 111.5 3_656 3_656 3_656 no C13 H6 H9 59.3 3_656 3_656 3_656 no C13 H6 H4 68.2 3_656 3_656 3_656 no C13 H6 C11 80.1 3_656 3_656 3_656 no C13 H6 O1 126.6 3_656 3_656 3_656 no C13 H6 H1 122.3 3_656 3_656 3_656 no C13 H6 H13 14.3 3_656 3_656 3_656 no C13 H6 C1 76.9 3_656 3_656 3_656 no C13 H6 N1 66.0 3_656 3_656 3_656 no C13 H6 H4 105.5 3_656 3_656 3_656 no H11 H6 H1 92.6 4 4 4 no H11 H6 C3 77.5 4 4 4 no H11 H6 C3 95.5 4 4 4 no H11 H6 H9 118.0 4 4 4 no H11 H6 H4 106.4 4 4 4 no H11 H6 C11 132.8 4 4 4 no H11 H6 O1 126.5 4 4 4 no H11 H6 H1 109.3 4 4 4 no H11 H6 H13 48.5 4 4 4 no H11 H6 C1 54.2 4 4 4 no H11 H6 N1 41.1 4 4 4 no H11 H6 H4 59.8 4 4 4 no H1 H6 C3 16.1 4 4 4 no H1 H6 C3 156.2 4 4 4 no H1 H6 H9 92.6 4 4 4 no H1 H6 H4 137.5 4 4 4 no H1 H6 C11 64.3 4 4 4 no H1 H6 O1 40.6 4 4 4 no H1 H6 H1 145.4 4 4 4 no H1 H6 H13 82.9 4 4 4 no H1 H6 C1 146.2 4 4 4 no H1 H6 N1 51.6 4 4 4 no H1 H6 H4 54.0 4 4 4 no C3 H6 C3 161.9 4 4 4 no C3 H6 H9 94.9 4 4 4 no C3 H6 H4 137.4 4 4 4 no C3 H6 C11 72.5 4 4 4 no C3 H6 O1 56.5 4 4 4 no C3 H6 H1 158.1 4 4 4 no C3 H6 H13 68.8 4 4 4 no C3 H6 C1 131.6 4 4 4 no C3 H6 N1 36.5 4 4 4 no C3 H6 H4 49.7 4 4 4 no C3 H6 H9 103.1 . . . no C3 H6 H4 60.5 . . . no C3 H6 C11 122.6 . . . no C3 H6 O1 119.5 . . . no C3 H6 H1 14.6 . . . no C3 H6 H13 118.9 . . . no C3 H6 C1 43.9 . . . no C3 H6 N1 133.3 . . . no C3 H6 H4 112.3 . . . no H9 H6 H4 45.0 1_556 1_556 1_556 no H9 H6 C11 33.6 1_556 1_556 1_556 no H9 H6 O1 93.4 1_556 1_556 1_556 no H9 H6 H1 99.7 1_556 1_556 1_556 no H9 H6 H13 71.1 1_556 1_556 1_556 no H9 H6 C1 107.8 1_556 1_556 1_556 no H9 H6 N1 112.0 1_556 1_556 1_556 no H9 H6 H4 144.6 1_556 1_556 1_556 no H4 H6 C11 75.2 3_556 3_556 3_556 no H4 H6 O1 125.4 3_556 3_556 3_556 no H4 H6 H1 62.2 3_556 3_556 3_556 no H4 H6 H13 82.2 3_556 3_556 3_556 no H4 H6 C1 67.4 3_556 3_556 3_556 no H4 H6 N1 133.6 3_556 3_556 3_556 no H4 H6 H4 164.9 3_556 3_556 3_556 no C11 H6 O1 60.2 1_556 1_556 1_556 no C11 H6 H1 112.2 1_556 1_556 1_556 no C11 H6 H13 86.4 1_556 1_556 1_556 no C11 H6 C1 141.2 1_556 1_556 1_556 no C11 H6 N1 103.4 1_556 1_556 1_556 no C11 H6 H4 118.1 1_556 1_556 1_556 no O1 H6 H1 106.0 4_455 4_455 4_455 no O1 H6 H13 121.6 4_455 4_455 4_455 no O1 H6 C1 155.1 4_455 4_455 4_455 no O1 H6 N1 88.7 4_455 4_455 4_455 no O1 H6 H4 69.5 4_455 4_455 4_455 no H1 H6 H13 131.6 . . . no H1 H6 C1 58.4 . . . no H1 H6 N1 144.2 . . . no H1 H6 H4 114.5 . . . no H13 H6 C1 78.8 3_656 3_656 3_656 no H13 H6 N1 51.7 3_656 3_656 3_656 no H13 H6 H4 91.2 3_656 3_656 3_656 no C1 H6 N1 95.2 . . . no C1 H6 H4 98.0 . . . no N1 H6 H4 40.2 4 4 4 no C6 H7 H5 41.5 . . . no C6 H7 H6 39.1 . . . no C6 H7 C4 43.6 . . . no C6 H7 H1 73.8 . . . no C6 H7 C3 63.7 . . . no C6 H7 C12 153.2 . . . no C6 H7 H3 101.1 . . . no C6 H7 H11 132.7 . . . no C6 H7 C11 152.8 . . . no C6 H7 H2 117.7 . . . no C6 H7 N2 44.3 . . . no C6 H7 H10 134.4 . . . no C6 H7 H10 62.4 . . . no C6 H7 O1 113.9 . . . no C6 H7 C5 105.1 . . . no C6 H7 C7 156.6 . . . no C6 H7 H13 90.0 . . . no C6 H7 H14 108.8 . . . no C6 H7 C10 157.7 . . . no C6 H7 H8 68.6 . . . no H5 H7 H6 68.6 . . . no H5 H7 C4 70.9 . . . no H5 H7 H1 67.7 . . . no H5 H7 C3 71.8 . . . no H5 H7 C12 112.7 . . . no H5 H7 H3 138.0 . . . no H5 H7 H11 92.3 . . . no H5 H7 C11 128.6 . . . no H5 H7 H2 135.9 . . . no H5 H7 N2 81.8 . . . no H5 H7 H10 119.3 . . . no H5 H7 H10 49.4 . . . no H5 H7 O1 95.5 . . . no H5 H7 C5 134.2 . . . no H5 H7 C7 118.5 . . . no H5 H7 H13 50.7 . . . no H5 H7 H14 140.2 . . . no H5 H7 C10 149.6 . . . no H5 H7 H8 34.5 . . . no H6 H7 C4 70.1 . . . no H6 H7 H1 111.5 . . . no H6 H7 C3 97.4 . . . no H6 H7 C12 155.8 . . . no H6 H7 H3 69.4 . . . no H6 H7 H11 150.1 . . . no H6 H7 C11 162.7 . . . no H6 H7 H2 78.9 . . . no H6 H7 N2 56.4 . . . no H6 H7 H10 160.6 . . . no H6 H7 H10 51.8 . . . no H6 H7 O1 87.4 . . . no H6 H7 C5 68.4 . . . no H6 H7 C7 133.4 . . . no H6 H7 H13 98.7 . . . no H6 H7 H14 105.5 . . . no H6 H7 C10 141.8 . . . no H6 H7 H8 102.4 . . . no C4 H7 H1 47.1 . . . no C4 H7 C3 28.8 . . . no C4 H7 C12 134.0 . . . no C4 H7 H3 94.5 . . . no C4 H7 H11 126.6 . . . no C4 H7 C11 112.9 . . . no C4 H7 H2 124.9 . . . no C4 H7 N2 20.9 . . . no C4 H7 H10 95.1 . . . no C4 H7 H10 105.9 . . . no C4 H7 O1 156.6 . . . no C4 H7 C5 107.9 . . . no C4 H7 C7 155.9 . . . no C4 H7 H13 119.4 . . . no C4 H7 H14 70.3 . . . no C4 H7 C10 114.6 . . . no C4 H7 H8 75.5 . . . no H1 H7 C3 19.2 . . . no H1 H7 C12 90.1 . . . no H1 H7 H3 129.8 . . . no H1 H7 H11 79.5 . . . no H1 H7 C11 79.2 . . . no H1 H7 H2 155.3 . . . no H1 H7 N2 67.4 . . . no H1 H7 H10 61.4 . . . no H1 H7 H10 117.0 . . . no H1 H7 O1 145.7 . . . no H1 H7 C5 145.3 . . . no H1 H7 C7 113.3 . . . no H1 H7 H13 91.7 . . . no H1 H7 H14 79.5 . . . no H1 H7 C10 93.7 . . . no H1 H7 H8 45.2 . . . no C3 H7 C12 106.0 . . . no C3 H7 H3 113.6 . . . no C3 H7 H11 98.0 . . . no C3 H7 C11 89.4 . . . no C3 H7 H2 143.5 . . . no C3 H7 N2 48.4 . . . no C3 H7 H10 70.9 . . . no C3 H7 H10 119.2 . . . no C3 H7 O1 163.4 . . . no C3 H7 C5 129.0 . . . no C3 H7 C7 129.1 . . . no C3 H7 H13 107.2 . . . no C3 H7 H14 70.0 . . . no C3 H7 C10 98.7 . . . no C3 H7 H8 59.1 . . . no C12 H7 H3 105.6 4_455 4_455 4_455 no C12 H7 H11 20.6 4_455 4_455 4_455 no C12 H7 C11 27.4 4_455 4_455 4_455 no C12 H7 H2 85.7 4_455 4_455 4_455 no C12 H7 N2 146.9 4_455 4_455 4_455 no C12 H7 H10 41.3 4_455 4_455 4_455 no C12 H7 H10 109.3 4_455 4_455 4_455 no C12 H7 O1 68.4 4_455 4_455 4_455 no C12 H7 C5 100.3 4_455 4_455 4_455 no C12 H7 C7 23.3 4_455 4_455 4_455 no C12 H7 H13 68.8 4_455 4_455 4_455 no C12 H7 H14 88.5 4_455 4_455 4_455 no C12 H7 C10 40.6 4_455 4_455 4_455 no C12 H7 H8 84.8 4_455 4_455 4_455 no H3 H7 H11 125.9 4 4 4 no H3 H7 C11 93.4 4 4 4 no H3 H7 H2 31.0 4 4 4 no H3 H7 N2 74.9 4 4 4 no H3 H7 H10 100.6 4 4 4 no H3 H7 H10 102.3 4 4 4 no H3 H7 O1 83.0 4 4 4 no H3 H7 C5 15.6 4 4 4 no H3 H7 C7 91.1 4 4 4 no H3 H7 H13 138.5 4 4 4 no H3 H7 H14 54.3 4 4 4 no H3 H7 C10 72.4 4 4 4 no H3 H7 H8 169.0 4 4 4 no H11 H7 C11 42.3 4_455 4_455 4_455 no H11 H7 H2 102.7 4_455 4_455 4_455 no H11 H7 N2 146.2 4_455 4_455 4_455 no H11 H7 H10 49.1 4_455 4_455 4_455 no H11 H7 H10 98.3 4_455 4_455 4_455 no H11 H7 O1 71.3 4_455 4_455 4_455 no H11 H7 C5 118.7 4_455 4_455 4_455 no H11 H7 C7 37.1 4_455 4_455 4_455 no H11 H7 H13 52.2 4_455 4_455 4_455 no H11 H7 H14 103.7 4_455 4_455 4_455 no H11 H7 C10 59.7 4_455 4_455 4_455 no H11 H7 H8 64.8 4_455 4_455 4_455 no C11 H7 H2 86.2 4_455 4_455 4_455 no C11 H7 N2 120.5 4_455 4_455 4_455 no C11 H7 H10 18.5 4_455 4_455 4_455 no C11 H7 H10 136.6 4_455 4_455 4_455 no C11 H7 O1 90.6 4_455 4_455 4_455 no C11 H7 C5 95.0 4_455 4_455 4_455 no C11 H7 C7 43.3 4_455 4_455 4_455 no C11 H7 H13 94.3 4_455 4_455 4_455 no C11 H7 H14 61.9 4_455 4_455 4_455 no C11 H7 C10 21.0 4_455 4_455 4_455 no C11 H7 H8 94.7 4_455 4_455 4_455 no H2 H7 N2 104.5 4 4 4 no H2 H7 H10 101.1 4 4 4 no H2 H7 H10 87.2 4 4 4 no H2 H7 O1 53.0 4 4 4 no H2 H7 C5 17.1 4 4 4 no H2 H7 C7 65.6 4 4 4 no H2 H7 H13 109.3 4 4 4 no H2 H7 H14 76.1 4 4 4 no H2 H7 C10 67.7 4 4 4 no H2 H7 H8 157.4 4 4 4 no N2 H7 H10 105.6 . . . no N2 H7 H10 102.6 . . . no N2 H7 O1 142.2 . . . no N2 H7 C5 87.4 . . . no N2 H7 C7 158.9 . . . no N2 H7 H13 132.5 . . . no N2 H7 H14 64.6 . . . no N2 H7 C10 114.1 . . . no N2 H7 H8 94.5 . . . no H10 H7 H10 147.3 4_455 4_455 4_455 no H10 H7 O1 108.3 4_455 4_455 4_455 no H10 H7 C5 106.5 4_455 4_455 4_455 no H10 H7 C7 60.8 4_455 4_455 4_455 no H10 H7 H13 99.5 4_455 4_455 4_455 no H10 H7 H14 56.4 4_455 4_455 4_455 no H10 H7 C10 33.5 4_455 4_455 4_455 no H10 H7 H8 85.0 4_455 4_455 4_455 no H10 H7 O1 52.6 1_556 1_556 1_556 no H10 H7 C5 90.8 1_556 1_556 1_556 no H10 H7 C7 95.7 1_556 1_556 1_556 no H10 H7 H13 48.4 1_556 1_556 1_556 no H10 H7 H14 154.7 1_556 1_556 1_556 no H10 H7 C10 139.3 1_556 1_556 1_556 no H10 H7 H8 76.7 1_556 1_556 1_556 no O1 H7 C5 67.5 4_455 4_455 4_455 no O1 H7 C7 47.5 4_455 4_455 4_455 no O1 H7 H13 56.3 4_455 4_455 4_455 no O1 H7 H14 124.1 4_455 4_455 4_455 no O1 H7 C10 86.9 4_455 4_455 4_455 no O1 H7 H8 104.4 4_455 4_455 4_455 no C5 H7 C7 81.8 4 4 4 no C5 H7 H13 123.0 4 4 4 no C5 H7 H14 67.9 4 4 4 no C5 H7 C10 74.6 4 4 4 no C5 H7 H8 167.4 4 4 4 no C7 H7 H13 68.1 4_455 4_455 4_455 no C7 H7 H14 94.5 4_455 4_455 4_455 no C7 H7 C10 45.5 4_455 4_455 4_455 no C7 H7 H8 99.9 4_455 4_455 4_455 no H13 H7 H14 155.7 3_556 3_556 3_556 no H13 H7 C10 109.1 3_556 3_556 3_556 no H13 H7 H8 48.1 3_556 3_556 3_556 no H14 H7 C10 49.8 2 2 2 no H14 H7 H8 124.1 2 2 2 no C10 H7 H8 115.6 4_455 4_455 4_455 no C8 H8 C7 37.4 . . . no C8 H8 C9 35.6 . . . no C8 H8 H12 89.7 . . . no C8 H8 N1 71.3 . . . no C8 H8 C13 68.4 . . . no C8 H8 H1 140.0 . . . no C8 H8 H5 94.6 . . . no C8 H8 O1 170.4 . . . no C8 H8 H13 73.9 . . . no C8 H8 H2 78.8 . . . no C8 H8 O1 86.3 . . . no C8 H8 C1 87.1 . . . no C8 H8 C12 23.9 . . . no C8 H8 C10 20.5 . . . no C8 H8 C1 149.3 . . . no C8 H8 H4 67.9 . . . no C8 H8 C3 128.5 . . . no C8 H8 N2 130.3 . . . no C8 H8 C2 76.1 . . . no C8 H8 C6 100.9 . . . no C8 H8 H14 65.4 . . . no C8 H8 C11 6.3 . . . no C8 H8 H11 123.1 . . . no C8 H8 C5 66.3 . . . no C8 H8 H7 109.9 . . . no C8 H8 C4 111.7 . . . no C7 H8 C9 72.8 . . . no C7 H8 H12 126.3 . . . no C7 H8 N1 34.2 . . . no C7 H8 C13 105.7 . . . no C7 H8 H1 119.7 . . . no C7 H8 H5 105.6 . . . no C7 H8 O1 146.7 . . . no C7 H8 H13 110.1 . . . no C7 H8 H2 82.5 . . . no C7 H8 O1 58.4 . . . no C7 H8 C1 51.5 . . . no C7 H8 C12 14.1 . . . no C7 H8 C10 57.1 . . . no C7 H8 C1 146.4 . . . no C7 H8 H4 54.7 . . . no C7 H8 C3 108.9 . . . no C7 H8 N2 150.2 . . . no C7 H8 C2 43.7 . . . no C7 H8 C6 107.1 . . . no C7 H8 H14 102.2 . . . no C7 H8 C11 35.8 . . . no C7 H8 H11 157.9 . . . no C7 H8 C5 45.9 . . . no C7 H8 H7 121.3 . . . no C7 H8 C4 103.3 . . . no C9 H8 H12 54.1 . . . no C9 H8 N1 106.9 . . . no C9 H8 C13 33.1 . . . no C9 H8 H1 141.8 . . . no C9 H8 H5 87.5 . . . no C9 H8 O1 137.6 . . . no C9 H8 H13 42.7 . . . no C9 H8 H2 74.3 . . . no C9 H8 O1 109.7 . . . no C9 H8 C1 119.0 . . . no C9 H8 C12 58.8 . . . no C9 H8 C10 15.8 . . . no C9 H8 C1 121.0 . . . no C9 H8 H4 91.9 . . . no C9 H8 C3 137.4 . . . no C9 H8 N2 98.3 . . . no C9 H8 C2 110.3 . . . no C9 H8 C6 96.0 . . . no C9 H8 H14 29.8 . . . no C9 H8 C11 37.2 . . . no C9 H8 H11 89.9 . . . no C9 H8 C5 95.3 . . . no C9 H8 H7 96.7 . . . no C9 H8 C4 116.5 . . . no H12 H8 N1 160.2 . . . no H12 H8 C13 22.7 . . . no H12 H8 H1 107.7 . . . no H12 H8 H5 81.2 . . . no H12 H8 O1 83.9 . . . no H12 H8 H13 30.4 . . . no H12 H8 H2 76.9 . . . no H12 H8 O1 130.2 . . . no H12 H8 C1 152.6 . . . no H12 H8 C12 112.2 . . . no H12 H8 C10 69.4 . . . no H12 H8 C1 71.2 . . . no H12 H8 H4 127.0 . . . no H12 H8 C3 114.8 . . . no H12 H8 N2 48.5 . . . no H12 H8 C2 159.8 . . . no H12 H8 C6 87.2 . . . no H12 H8 H14 24.3 . . . no H12 H8 C11 90.6 . . . no H12 H8 H11 41.2 . . . no H12 H8 C5 137.4 . . . no H12 H8 H7 76.1 . . . no H12 H8 C4 106.4 . . . no N1 H8 C13 139.7 . . . no N1 H8 H1 90.9 . . . no N1 H8 H5 105.2 . . . no N1 H8 O1 114.2 . . . no N1 H8 H13 139.7 . . . no N1 H8 H2 93.6 . . . no N1 H8 O1 45.6 . . . no N1 H8 C1 26.4 . . . no N1 H8 C12 48.3 . . . no N1 H8 C10 91.3 . . . no N1 H8 C1 123.2 . . . no N1 H8 H4 51.3 . . . no N1 H8 C3 82.5 . . . no N1 H8 N2 143.2 . . . no N1 H8 C2 19.8 . . . no N1 H8 C6 101.5 . . . no N1 H8 H14 136.4 . . . no N1 H8 C11 70.0 . . . no N1 H8 H11 157.0 . . . no N1 H8 C5 39.3 . . . no N1 H8 H7 114.9 . . . no N1 H8 C4 86.4 . . . no C13 H8 H1 119.0 . . . no C13 H8 H5 76.2 . . . no C13 H8 O1 106.0 . . . no C13 H8 H13 18.3 . . . no C13 H8 H2 81.0 . . . no C13 H8 O1 131.9 . . . no C13 H8 C1 149.1 . . . no C13 H8 C12 91.9 . . . no C13 H8 C10 48.9 . . . no C13 H8 C1 93.7 . . . no C13 H8 H4 109.2 . . . no C13 H8 C3 121.8 . . . no C13 H8 N2 70.9 . . . no C13 H8 C2 138.3 . . . no C13 H8 C6 84.1 . . . no C13 H8 H14 8.0 . . . no C13 H8 C11 70.2 . . . no C13 H8 H11 57.3 . . . no C13 H8 C5 117.5 . . . no C13 H8 H7 77.6 . . . no C13 H8 C4 106.3 . . . no H1 H8 H5 54.8 3_556 3_556 3_556 no H1 H8 O1 49.4 3_556 3_556 3_556 no H1 H8 H13 103.1 3_556 3_556 3_556 no H1 H8 H2 139.4 3_556 3_556 3_556 no H1 H8 O1 106.8 3_556 3_556 3_556 no H1 H8 C1 91.9 3_556 3_556 3_556 no H1 H8 C12 131.4 3_556 3_556 3_556 no H1 H8 C10 148.3 3_556 3_556 3_556 no H1 H8 C1 70.3 3_556 3_556 3_556 no H1 H8 H4 73.0 3_556 3_556 3_556 no H1 H8 C3 11.9 3_556 3_556 3_556 no H1 H8 N2 85.1 3_556 3_556 3_556 no H1 H8 C2 76.4 3_556 3_556 3_556 no H1 H8 C6 46.6 3_556 3_556 3_556 no H1 H8 H14 126.3 3_556 3_556 3_556 no H1 H8 C11 144.9 3_556 3_556 3_556 no H1 H8 H11 66.5 3_556 3_556 3_556 no H1 H8 C5 77.2 3_556 3_556 3_556 no H1 H8 H7 45.2 3_556 3_556 3_556 no H1 H8 C4 29.4 3_556 3_556 3_556 no H5 H8 O1 91.5 3_556 3_556 3_556 no H5 H8 H13 58.0 3_556 3_556 3_556 no H5 H8 H2 157.1 3_556 3_556 3_556 no H5 H8 O1 148.6 3_556 3_556 3_556 no H5 H8 C1 126.2 3_556 3_556 3_556 no H5 H8 C12 105.2 3_556 3_556 3_556 no H5 H8 C10 94.2 3_556 3_556 3_556 no H5 H8 C1 105.5 3_556 3_556 3_556 no H5 H8 H4 55.3 3_556 3_556 3_556 no H5 H8 C3 50.3 3_556 3_556 3_556 no H5 H8 N2 102.2 3_556 3_556 3_556 no H5 H8 C2 85.7 3_556 3_556 3_556 no H5 H8 C6 8.6 3_556 3_556 3_556 no H5 H8 H14 84.0 3_556 3_556 3_556 no H5 H8 C11 100.9 3_556 3_556 3_556 no H5 H8 H11 58.9 3_556 3_556 3_556 no H5 H8 C5 67.1 3_556 3_556 3_556 no H5 H8 H7 16.4 3_556 3_556 3_556 no H5 H8 C4 30.8 3_556 3_556 3_556 no O1 H8 H13 103.3 3_656 3_656 3_656 no O1 H8 H2 92.7 3_656 3_656 3_656 no O1 H8 O1 92.4 3_656 3_656 3_656 no O1 H8 C1 95.3 3_656 3_656 3_656 no O1 H8 C12 158.1 3_656 3_656 3_656 no O1 H8 C10 151.4 3_656 3_656 3_656 no O1 H8 C1 21.1 3_656 3_656 3_656 no O1 H8 H4 121.7 3_656 3_656 3_656 no O1 H8 C3 61.0 3_656 3_656 3_656 no O1 H8 N2 40.7 3_656 3_656 3_656 no O1 H8 C2 111.8 3_656 3_656 3_656 no O1 H8 C6 86.0 3_656 3_656 3_656 no O1 H8 H14 108.0 3_656 3_656 3_656 no O1 H8 C11 165.5 3_656 3_656 3_656 no O1 H8 H11 54.7 3_656 3_656 3_656 no O1 H8 C5 123.1 3_656 3_656 3_656 no O1 H8 H7 75.6 3_656 3_656 3_656 no O1 H8 C4 77.1 3_656 3_656 3_656 no H13 H8 H2 99.2 . . . no H13 H8 O1 149.6 . . . no H13 H8 C1 161.0 . . . no H13 H8 C12 97.6 . . . no H13 H8 C10 57.6 . . . no H13 H8 C1 97.1 . . . no H13 H8 H4 96.7 . . . no H13 H8 C3 104.4 . . . no H13 H8 N2 76.3 . . . no H13 H8 C2 129.8 . . . no H13 H8 C6 65.8 . . . no H13 H8 H14 26.2 . . . no H13 H8 C11 77.5 . . . no H13 H8 H11 49.2 . . . no H13 H8 C5 107.0 . . . no H13 H8 H7 59.8 . . . no H13 H8 C4 88.0 . . . no H2 H8 O1 53.6 1_655 1_655 1_655 no H2 H8 C1 75.8 1_655 1_655 1_655 no H2 H8 C12 77.5 1_655 1_655 1_655 no H2 H8 C10 72.0 1_655 1_655 1_655 no H2 H8 C1 73.7 1_655 1_655 1_655 no H2 H8 H4 137.2 1_655 1_655 1_655 no H2 H8 C3 147.9 1_655 1_655 1_655 no H2 H8 N2 67.7 1_655 1_655 1_655 no H2 H8 C2 113.4 1_655 1_655 1_655 no H2 H8 C6 164.1 1_655 1_655 1_655 no H2 H8 H14 73.3 1_655 1_655 1_655 no H2 H8 C11 73.0 1_655 1_655 1_655 no H2 H8 H11 106.3 1_655 1_655 1_655 no H2 H8 C5 127.3 1_655 1_655 1_655 no H2 H8 H7 151.5 1_655 1_655 1_655 no H2 H8 C4 168.7 1_655 1_655 1_655 no O1 H8 C1 22.5 . . . no O1 H8 C12 66.0 . . . no O1 H8 C10 97.1 . . . no O1 H8 C1 88.2 . . . no O1 H8 H4 96.9 . . . no O1 H8 C3 106.0 . . . no O1 H8 N2 100.9 . . . no O1 H8 C2 64.1 . . . no O1 H8 C6 142.3 . . . no O1 H8 H14 124.0 . . . no O1 H8 C11 81.0 . . . no O1 H8 H11 142.9 . . . no O1 H8 C5 84.9 . . . no O1 H8 H7 150.5 . . . no O1 H8 C4 121.2 . . . no C1 H8 C12 63.5 . . . no C1 H8 C10 103.7 . . . no C1 H8 C1 98.9 . . . no C1 H8 H4 76.4 . . . no C1 H8 C3 88.0 . . . no C1 H8 N2 117.0 . . . no C1 H8 C2 42.6 . . . no C1 H8 C6 120.2 . . . no C1 H8 H14 141.8 . . . no C1 H8 C11 83.5 . . . no C1 H8 H11 149.7 . . . no C1 H8 C5 64.7 . . . no C1 H8 H7 130.4 . . . no C1 H8 C4 100.1 . . . no C12 H8 C10 43.1 . . . no C12 H8 C1 149.3 . . . no C12 H8 H4 61.1 . . . no C12 H8 C3 119.8 . . . no C12 H8 N2 142.9 . . . no C12 H8 C2 56.8 . . . no C12 H8 C6 108.7 . . . no C12 H8 H14 88.1 . . . no C12 H8 C11 21.7 . . . no C12 H8 H11 146.8 . . . no C12 H8 C5 54.7 . . . no C12 H8 H7 121.6 . . . no C12 H8 C4 110.4 . . . no C10 H8 C1 132.2 . . . no C10 H8 H4 83.9 . . . no C10 H8 C3 139.6 . . . no C10 H8 N2 110.8 . . . no C10 H8 C2 96.6 . . . no C10 H8 C6 102.1 . . . no C10 H8 H14 45.1 . . . no C10 H8 C11 21.4 . . . no C10 H8 H11 105.6 . . . no C10 H8 C5 84.7 . . . no C10 H8 H7 106.3 . . . no C10 H8 C4 119.3 . . . no C1 H8 H4 142.8 3_656 3_656 3_656 no C1 H8 C3 82.0 3_656 3_656 3_656 no C1 H8 N2 23.1 3_656 3_656 3_656 no C1 H8 C2 127.5 3_656 3_656 3_656 no C1 H8 C6 101.8 3_656 3_656 3_656 no C1 H8 H14 93.4 3_656 3_656 3_656 no C1 H8 C11 144.8 3_656 3_656 3_656 no C1 H8 H11 54.9 3_656 3_656 3_656 no C1 H8 C5 143.1 3_656 3_656 3_656 no C1 H8 H7 89.1 3_656 3_656 3_656 no C1 H8 C4 96.9 3_656 3_656 3_656 no H4 H8 C3 61.2 . . . no H4 H8 N2 155.1 . . . no H4 H8 C2 34.0 . . . no H4 H8 C6 54.1 . . . no H4 H8 H14 113.2 . . . no H4 H8 C11 72.1 . . . no H4 H8 H11 114.1 . . . no H4 H8 C5 12.0 . . . no H4 H8 H7 68.7 . . . no H4 H8 C4 49.3 . . . no C3 H8 N2 96.9 3_556 3_556 3_556 no C3 H8 C2 66.3 3_556 3_556 3_556 no C3 H8 C6 41.7 3_556 3_556 3_556 no C3 H8 H14 129.7 3_556 3_556 3_556 no C3 H8 C11 133.2 3_556 3_556 3_556 no C3 H8 H11 74.6 3_556 3_556 3_556 no C3 H8 C5 65.4 3_556 3_556 3_556 no C3 H8 H7 44.5 3_556 3_556 3_556 no C3 H8 C4 20.9 3_556 3_556 3_556 no N2 H8 C2 150.6 3_656 3_656 3_656 no N2 H8 C6 102.0 3_656 3_656 3_656 no N2 H8 H14 70.3 3_656 3_656 3_656 no N2 H8 C11 127.8 3_656 3_656 3_656 no N2 H8 H11 43.8 3_656 3_656 3_656 no N2 H8 C5 162.3 3_656 3_656 3_656 no N2 H8 H7 87.5 3_656 3_656 3_656 no N2 H8 C4 106.0 3_656 3_656 3_656 no C2 H8 C6 81.7 . . . no C2 H8 H14 139.0 . . . no C2 H8 C11 76.9 . . . no C2 H8 H11 138.9 . . . no C2 H8 C5 22.8 . . . no C2 H8 H7 95.1 . . . no C2 H8 C4 67.1 . . . no C6 H8 H14 92.0 3_556 3_556 3_556 no C6 H8 C11 107.1 3_556 3_556 3_556 no C6 H8 H11 60.2 3_556 3_556 3_556 no C6 H8 C5 65.2 3_556 3_556 3_556 no C6 H8 H7 14.6 3_556 3_556 3_556 no C6 H8 C4 22.4 3_556 3_556 3_556 no H14 H8 C11 66.4 . . . no H14 H8 H11 62.7 . . . no H14 H8 C5 120.3 . . . no H14 H8 H7 85.5 . . . no H14 H8 C4 114.2 . . . no C11 H8 H11 126.5 . . . no C11 H8 C5 69.4 . . . no C11 H8 H7 116.1 . . . no C11 H8 C4 117.4 . . . no H11 H8 C5 125.5 2_545 2_545 2_545 no H11 H8 H7 45.7 2_545 2_545 2_545 no H11 H8 C4 71.8 2_545 2_545 2_545 no C5 H8 H7 79.8 . . . no C5 H8 C4 57.5 . . . no H7 H8 C4 30.4 3_556 3_556 3_556 no C10 H9 C11 37.7 . . . no C10 H9 C9 33.9 . . . no C10 H9 H10 65.6 . . . no C10 H9 H14 88.6 . . . no C10 H9 H14 109.3 . . . no C10 H9 H4 156.4 . . . no C10 H9 C13 66.9 . . . no C10 H9 H3 142.8 . . . no C10 H9 C5 155.3 . . . no C10 H9 H13 70.4 . . . no C10 H9 C12 23.9 . . . no C10 H9 H5 112.5 . . . no C10 H9 C13 123.9 . . . no C10 H9 H9 103.6 . . . no C10 H9 C8 18.9 . . . no C10 H9 H6 113.9 . . . no C10 H9 H12 133.4 . . . no C10 H9 H2 166.8 . . . no C10 H9 H12 63.1 . . . no C10 H9 C6 118.3 . . . no C10 H9 C10 119.1 . . . no C10 H9 C9 132.9 . . . no C10 H9 C7 2.9 . . . no C10 H9 C10 71.6 . . . no C10 H9 C11 80.8 . . . no C10 H9 C9 82.8 . . . no C10 H9 C12 101.4 . . . no C11 H9 C9 71.6 . . . no C11 H9 H10 27.9 . . . no C11 H9 H14 125.9 . . . no C11 H9 H14 96.2 . . . no C11 H9 H4 133.8 . . . no C11 H9 C13 104.5 . . . no C11 H9 H3 153.8 . . . no C11 H9 C5 145.9 . . . no C11 H9 H13 106.4 . . . no C11 H9 C12 13.8 . . . no C11 H9 H5 77.3 . . . no C11 H9 C13 108.7 . . . no C11 H9 H9 121.8 . . . no C11 H9 C8 56.5 . . . no C11 H9 H6 76.7 . . . no C11 H9 H12 107.9 . . . no C11 H9 H2 152.5 . . . no C11 H9 H12 100.4 . . . no C11 H9 C6 80.9 . . . no C11 H9 C10 133.7 . . . no C11 H9 C9 130.7 . . . no C11 H9 C7 34.9 . . . no C11 H9 C10 75.0 . . . no C11 H9 C11 93.6 . . . no C11 H9 C9 73.0 . . . no C11 H9 C12 110.8 . . . no C9 H9 H10 99.5 . . . no C9 H9 H14 54.9 . . . no C9 H9 H14 113.9 . . . no C9 H9 H4 142.8 . . . no C9 H9 C13 33.0 . . . no C9 H9 H3 115.0 . . . no C9 H9 C5 131.2 . . . no C9 H9 H13 39.1 . . . no C9 H9 C12 57.8 . . . no C9 H9 H5 143.1 . . . no C9 H9 C13 124.4 . . . no C9 H9 H9 82.8 . . . no C9 H9 C8 15.1 . . . no C9 H9 H6 146.9 . . . no C9 H9 H12 141.2 . . . no C9 H9 H2 134.7 . . . no C9 H9 H12 29.6 . . . no C9 H9 C6 151.8 . . . no C9 H9 C10 96.7 . . . no C9 H9 C9 117.0 . . . no C9 H9 C7 36.7 . . . no C9 H9 C10 75.9 . . . no C9 H9 C11 72.9 . . . no C9 H9 C9 94.8 . . . no C9 H9 C12 89.6 . . . no H10 H9 H14 153.5 . . . no H10 H9 H14 85.7 . . . no H10 H9 H4 108.7 . . . no H10 H9 C13 132.4 . . . no H10 H9 H3 135.9 . . . no H10 H9 C5 122.0 . . . no H10 H9 H13 132.3 . . . no H10 H9 C12 41.7 . . . no H10 H9 H5 51.1 . . . no H10 H9 C13 93.8 . . . no H10 H9 H9 128.3 . . . no H10 H9 C8 84.5 . . . no H10 H9 H6 49.5 . . . no H10 H9 H12 86.8 . . . no H10 H9 H2 124.9 . . . no H10 H9 H12 128.2 . . . no H10 H9 C6 53.1 . . . no H10 H9 C10 132.2 . . . no H10 H9 C9 117.6 . . . no H10 H9 C7 62.8 . . . no H10 H9 C10 80.7 . . . no H10 H9 C11 101.3 . . . no H10 H9 C9 69.0 . . . no H10 H9 C12 111.1 . . . no H14 H9 H14 98.2 . . . no H14 H9 H4 97.4 . . . no H14 H9 C13 23.0 . . . no H14 H9 H3 68.9 . . . no H14 H9 C5 83.9 . . . no H14 H9 H13 30.5 . . . no H14 H9 C12 112.2 . . . no H14 H9 H5 154.5 . . . no H14 H9 C13 96.2 . . . no H14 H9 H9 49.7 . . . no H14 H9 C8 69.7 . . . no H14 H9 H6 152.2 . . . no H14 H9 H12 108.8 . . . no H14 H9 H2 81.5 . . . no H14 H9 H12 25.5 . . . no H14 H9 C6 153.1 . . . no H14 H9 C10 54.9 . . . no H14 H9 C9 75.2 . . . no H14 H9 C7 91.2 . . . no H14 H9 C10 97.2 . . . no H14 H9 C11 79.0 . . . no H14 H9 C9 115.5 . . . no H14 H9 C12 78.4 . . . no H14 H9 H4 92.5 3_655 3_655 3_655 no H14 H9 C13 111.8 3_655 3_655 3_655 no H14 H9 H3 103.1 3_655 3_655 3_655 no H14 H9 C5 95.1 3_655 3_655 3_655 no H14 H9 H13 126.7 3_655 3_655 3_655 no H14 H9 C12 101.2 3_655 3_655 3_655 no H14 H9 H5 88.5 3_655 3_655 3_655 no H14 H9 C13 14.7 3_655 3_655 3_655 no H14 H9 H9 48.6 3_655 3_655 3_655 no H14 H9 C8 112.2 3_655 3_655 3_655 no H14 H9 H6 60.0 3_655 3_655 3_655 no H14 H9 H12 27.9 3_655 3_655 3_655 no H14 H9 H2 80.9 3_655 3_655 3_655 no H14 H9 H12 104.8 3_655 3_655 3_655 no H14 H9 C6 74.4 3_655 3_655 3_655 no H14 H9 C10 46.7 3_655 3_655 3_655 no H14 H9 C9 34.6 3_655 3_655 3_655 no H14 H9 C7 107.8 3_655 3_655 3_655 no H14 H9 C10 164.5 3_655 3_655 3_655 no H14 H9 C11 169.5 3_655 3_655 3_655 no H14 H9 C9 144.8 3_655 3_655 3_655 no H14 H9 C12 149.1 3_655 3_655 3_655 no H4 H9 C13 114.0 3 3 3 no H4 H9 H3 29.4 3 3 3 no H4 H9 C5 13.5 3 3 3 no H4 H9 H13 104.1 3 3 3 no H4 H9 C12 144.8 3 3 3 no H4 H9 H5 57.6 3 3 3 no H4 H9 C13 78.3 3 3 3 no H4 H9 H9 97.5 3 3 3 no H4 H9 C8 153.1 3 3 3 no H4 H9 H6 68.8 3 3 3 no H4 H9 H12 65.9 3 3 3 no H4 H9 H2 21.3 3 3 3 no H4 H9 H12 121.0 3 3 3 no H4 H9 C6 58.0 3 3 3 no H4 H9 C10 82.2 3 3 3 no H4 H9 C9 70.6 3 3 3 no H4 H9 C7 156.7 3 3 3 no H4 H9 C10 85.0 3 3 3 no H4 H9 C11 78.0 3 3 3 no H4 H9 C9 74.0 3 3 3 no H4 H9 C12 58.1 3 3 3 no C13 H9 H3 84.6 . . . no C13 H9 C5 100.9 . . . no C13 H9 H13 16.2 . . . no C13 H9 C12 90.8 . . . no C13 H9 H5 159.0 . . . no C13 H9 C13 114.2 . . . no C13 H9 H9 65.8 . . . no C13 H9 C8 48.0 . . . no C13 H9 H6 171.8 . . . no C13 H9 H12 129.3 . . . no C13 H9 H2 101.9 . . . no C13 H9 H12 9.0 . . . no C13 H9 C6 170.8 . . . no C13 H9 C10 74.9 . . . no C13 H9 C9 96.1 . . . no C13 H9 C7 69.7 . . . no C13 H9 C10 83.0 . . . no C13 H9 C11 69.1 . . . no C13 H9 C9 103.4 . . . no C13 H9 C12 76.6 . . . no H3 H9 C5 16.3 3 3 3 no H3 H9 H13 75.9 3 3 3 no H3 H9 C12 155.1 3 3 3 no H3 H9 H5 85.6 3 3 3 no H3 H9 C13 88.8 3 3 3 no H3 H9 H9 84.4 3 3 3 no H3 H9 C8 128.3 3 3 3 no H3 H9 H6 97.7 3 3 3 no H3 H9 H12 83.0 3 3 3 no H3 H9 H2 24.3 3 3 3 no H3 H9 H12 91.7 3 3 3 no H3 H9 C6 87.4 3 3 3 no H3 H9 C10 72.1 3 3 3 no H3 H9 C9 71.0 3 3 3 no H3 H9 C7 145.3 3 3 3 no H3 H9 C10 82.0 3 3 3 no H3 H9 C11 66.4 3 3 3 no H3 H9 C9 81.0 3 3 3 no H3 H9 C12 46.7 3 3 3 no C5 H9 H13 92.1 3 3 3 no C5 H9 C12 154.7 3 3 3 no C5 H9 H5 70.9 3 3 3 no C5 H9 C13 80.4 3 3 3 no C5 H9 H9 89.4 3 3 3 no C5 H9 C8 143.9 3 3 3 no C5 H9 H6 81.3 3 3 3 no C5 H9 H12 71.2 3 3 3 no C5 H9 H2 15.0 3 3 3 no C5 H9 H12 107.6 3 3 3 no C5 H9 C6 71.3 3 3 3 no C5 H9 C10 74.9 3 3 3 no C5 H9 C9 67.5 3 3 3 no C5 H9 C7 157.1 3 3 3 no C5 H9 C10 86.0 3 3 3 no C5 H9 C11 74.6 3 3 3 no C5 H9 C9 79.2 3 3 3 no C5 H9 C12 54.0 3 3 3 no H13 H9 C12 93.3 . . . no H13 H9 H5 142.8 . . . no H13 H9 C13 126.6 . . . no H13 H9 H9 78.9 . . . no H13 H9 C8 52.9 . . . no H13 H9 H6 171.3 . . . no H13 H9 H12 139.0 . . . no H13 H9 H2 96.9 . . . no H13 H9 H12 24.9 . . . no H13 H9 C6 155.2 . . . no H13 H9 C10 85.4 . . . no H13 H9 C9 105.4 . . . no H13 H9 C7 73.3 . . . no H13 H9 C10 68.5 . . . no H13 H9 C11 53.1 . . . no H13 H9 C9 88.4 . . . no H13 H9 C12 60.6 . . . no C12 H9 H5 90.3 . . . no C12 H9 C13 115.2 . . . no C12 H9 H9 115.9 . . . no C12 H9 C8 42.8 . . . no C12 H9 H6 90.3 . . . no C12 H9 H12 117.9 . . . no C12 H9 H2 165.4 . . . no C12 H9 H12 86.7 . . . no C12 H9 C6 94.6 . . . no C12 H9 C10 130.1 . . . no C12 H9 C9 133.9 . . . no C12 H9 C7 21.2 . . . no C12 H9 C10 73.2 . . . no C12 H9 C11 89.1 . . . no C12 H9 C9 76.3 . . . no C12 H9 C12 108.5 . . . no H5 H9 C13 84.1 1_554 1_554 1_554 no H5 H9 H9 131.5 1_554 1_554 1_554 no H5 H9 C8 130.2 1_554 1_554 1_554 no H5 H9 H6 29.1 1_554 1_554 1_554 no H5 H9 H12 67.6 1_554 1_554 1_554 no H5 H9 H2 75.3 1_554 1_554 1_554 no H5 H9 H12 166.7 1_554 1_554 1_554 no H5 H9 C6 14.2 1_554 1_554 1_554 no H5 H9 C10 119.4 1_554 1_554 1_554 no H5 H9 C9 98.3 1_554 1_554 1_554 no H5 H9 C7 110.2 1_554 1_554 1_554 no H5 H9 C10 77.3 1_554 1_554 1_554 no H5 H9 C11 90.0 1_554 1_554 1_554 no H5 H9 C9 56.7 1_554 1_554 1_554 no H5 H9 C12 83.2 1_554 1_554 1_554 no C13 H9 H9 48.5 3_655 3_655 3_655 no C13 H9 C8 125.3 3_655 3_655 3_655 no C13 H9 H6 58.2 3_655 3_655 3_655 no C13 H9 H12 17.1 3_655 3_655 3_655 no C13 H9 H2 66.2 3_655 3_655 3_655 no C13 H9 H12 108.9 3_655 3_655 3_655 no C13 H9 C6 70.0 3_655 3_655 3_655 no C13 H9 C10 41.5 3_655 3_655 3_655 no C13 H9 C9 23.9 3_655 3_655 3_655 no C13 H9 C7 122.4 3_655 3_655 3_655 no C13 H9 C10 159.7 3_655 3_655 3_655 no C13 H9 C11 154.9 3_655 3_655 3_655 no C13 H9 C9 139.9 3_655 3_655 3_655 no C13 H9 C12 134.4 3_655 3_655 3_655 no H9 H9 C8 91.7 3_655 3_655 3_655 no H9 H9 H6 106.6 3_655 3_655 3_655 no H9 H9 H12 64.2 3_655 3_655 3_655 no H9 H9 H2 76.5 3_655 3_655 3_655 no H9 H9 H12 60.9 3_655 3_655 3_655 no H9 H9 C6 118.0 3_655 3_655 3_655 no H9 H9 C10 15.5 3_655 3_655 3_655 no H9 H9 C9 34.1 3_655 3_655 3_655 no H9 H9 C7 104.5 3_655 3_655 3_655 no H9 H9 C10 146.9 3_655 3_655 3_655 no H9 H9 C11 127.8 3_655 3_655 3_655 no H9 H9 C9 162.7 3_655 3_655 3_655 no H9 H9 C12 120.6 3_655 3_655 3_655 no C8 H9 H6 132.3 . . . no C8 H9 H12 139.9 . . . no C8 H9 H2 149.5 . . . no C8 H9 H12 44.3 . . . no C8 H9 C6 137.1 . . . no C8 H9 C10 106.7 . . . no C8 H9 C9 124.9 . . . no C8 H9 C7 21.6 . . . no C8 H9 C10 73.9 . . . no C8 H9 C11 76.4 . . . no C8 H9 C9 90.0 . . . no C8 H9 C12 95.6 . . . no H6 H9 H12 43.8 1_554 1_554 1_554 no H6 H9 H2 78.2 1_554 1_554 1_554 no H6 H9 H12 163.6 1_554 1_554 1_554 no H6 H9 C6 16.1 1_554 1_554 1_554 no H6 H9 C10 98.3 1_554 1_554 1_554 no H6 H9 C9 77.4 1_554 1_554 1_554 no H6 H9 C7 111.1 1_554 1_554 1_554 no H6 H9 C10 105.1 1_554 1_554 1_554 no H6 H9 C11 119.1 1_554 1_554 1_554 no H6 H9 C9 84.8 1_554 1_554 1_554 no H6 H9 C12 110.7 1_554 1_554 1_554 no H12 H9 H2 58.8 3_655 3_655 3_655 no H12 H9 H12 125.0 3_655 3_655 3_655 no H12 H9 C6 53.8 3_655 3_655 3_655 no H12 H9 C10 54.5 3_655 3_655 3_655 no H12 H9 C9 33.7 3_655 3_655 3_655 no H12 H9 C7 131.2 3_655 3_655 3_655 no H12 H9 C10 142.6 3_655 3_655 3_655 no H12 H9 C11 143.7 3_655 3_655 3_655 no H12 H9 C9 122.8 3_655 3_655 3_655 no H12 H9 C12 124.0 3_655 3_655 3_655 no H2 H9 H12 106.8 3 3 3 no H2 H9 C6 71.9 3 3 3 no H2 H9 C10 61.4 3 3 3 no H2 H9 C9 52.6 3 3 3 no H2 H9 C7 169.5 3 3 3 no H2 H9 C10 100.9 3 3 3 no H2 H9 C11 88.7 3 3 3 no H2 H9 C9 93.6 3 3 3 no H2 H9 C12 68.2 3 3 3 no H12 H9 C6 178.6 . . . no H12 H9 C10 71.8 . . . no H12 H9 C9 93.1 . . . no H12 H9 C7 65.7 . . . no H12 H9 C10 89.5 . . . no H12 H9 C11 77.0 . . . no H12 H9 C9 110.1 . . . no H12 H9 C12 85.5 . . . no C6 H9 C10 106.9 1_554 1_554 1_554 no C6 H9 C9 85.6 1_554 1_554 1_554 no C6 H9 C7 115.6 1_554 1_554 1_554 no C6 H9 C10 91.4 1_554 1_554 1_554 no C6 H9 C11 103.5 1_554 1_554 1_554 no C6 H9 C9 70.8 1_554 1_554 1_554 no C6 H9 C12 94.6 1_554 1_554 1_554 no C10 H9 C9 21.3 3_655 3_655 3_655 no C10 H9 C7 120.0 3_655 3_655 3_655 no C10 H9 C10 147.1 3_655 3_655 3_655 no C10 H9 C11 126.5 3_655 3_655 3_655 no C10 H9 C9 153.2 3_655 3_655 3_655 no C10 H9 C12 113.7 3_655 3_655 3_655 no C9 H9 C7 132.7 3_655 3_655 3_655 no C9 H9 C10 152.9 3_655 3_655 3_655 no C9 H9 C11 135.7 3_655 3_655 3_655 no C9 H9 C9 144.1 3_655 3_655 3_655 no C9 H9 C12 117.4 3_655 3_655 3_655 no C7 H9 C10 72.4 . . . no C7 H9 C11 82.5 . . . no C7 H9 C9 82.7 . . . no C7 H9 C12 103.1 . . . no C10 H9 C11 20.7 3 3 3 no C10 H9 C9 20.6 3 3 3 no C10 H9 C12 35.9 3 3 3 no C11 H9 C9 36.5 3 3 3 no C11 H9 C12 20.6 3 3 3 no C9 H9 C12 42.1 3 3 3 no C11 H10 C10 38.4 . . . no C11 H10 C12 30.2 . . . no C11 H10 H9 65.7 . . . no C11 H10 H5 144.5 . . . no C11 H10 H11 53.4 . . . no C11 H10 H6 152.0 . . . no C11 H10 H13 103.5 . . . no C11 H10 O1 123.5 . . . no C11 H10 C6 155.0 . . . no C11 H10 H1 114.7 . . . no C11 H10 H14 90.5 . . . no C11 H10 H7 65.7 . . . no C11 H10 H7 168.9 . . . no C11 H10 C9 26.9 . . . no C11 H10 C7 15.7 . . . no C11 H10 C3 114.2 . . . no C11 H10 C13 96.5 . . . no C11 H10 C1 113.4 . . . no C11 H10 C9 87.5 . . . no C11 H10 C8 5.5 . . . no C11 H10 N2 93.1 . . . no C10 H10 C12 68.6 . . . no C10 H10 H9 27.3 . . . no C10 H10 H5 111.6 . . . no C10 H10 H11 91.8 . . . no C10 H10 H6 116.7 . . . no C10 H10 H13 110.1 . . . no C10 H10 O1 161.8 . . . no C10 H10 C6 117.0 . . . no C10 H10 H1 132.3 . . . no C10 H10 H14 65.8 . . . no C10 H10 H7 83.8 . . . no C10 H10 H7 133.6 . . . no C10 H10 C9 11.5 . . . no C10 H10 C7 54.1 . . . no C10 H10 C3 122.3 . . . no C10 H10 C13 99.7 . . . no C10 H10 C1 148.4 . . . no C10 H10 C9 79.1 . . . no C10 H10 C8 32.9 . . . no C10 H10 N2 128.5 . . . no C12 H10 H9 95.8 . . . no C12 H10 H5 156.1 . . . no C12 H10 H11 23.3 . . . no C12 H10 H6 164.5 . . . no C12 H10 H13 93.2 . . . no C12 H10 O1 93.3 . . . no C12 H10 C6 171.7 . . . no C12 H10 H1 95.4 . . . no C12 H10 H14 111.0 . . . no C12 H10 H7 59.0 . . . no C12 H10 H7 155.5 . . . no C12 H10 C9 57.1 . . . no C12 H10 C7 14.5 . . . no C12 H10 C3 101.3 . . . no C12 H10 C13 90.9 . . . no C12 H10 C1 84.3 . . . no C12 H10 C9 94.0 . . . no C12 H10 C8 35.6 . . . no C12 H10 N2 64.6 . . . no H9 H10 H5 87.0 . . . no H9 H10 H11 119.1 . . . no H9 H10 H6 90.2 . . . no H9 H10 H13 110.4 . . . no H9 H10 O1 170.9 . . . no H9 H10 C6 89.9 . . . no H9 H10 H1 131.7 . . . no H9 H10 H14 51.5 . . . no H9 H10 H7 97.4 . . . no H9 H10 H7 106.9 . . . no H9 H10 C9 38.8 . . . no H9 H10 C7 81.3 . . . no H9 H10 C3 117.7 . . . no H9 H10 C13 100.6 . . . no H9 H10 C1 164.1 . . . no H9 H10 C9 76.9 . . . no H9 H10 C8 60.2 . . . no H9 H10 N2 151.7 . . . no H5 H10 H11 145.6 1_554 1_554 1_554 no H5 H10 H6 38.1 1_554 1_554 1_554 no H5 H10 H13 63.9 1_554 1_554 1_554 no H5 H10 O1 84.6 1_554 1_554 1_554 no H5 H10 C6 18.0 1_554 1_554 1_554 no H5 H10 H1 100.3 1_554 1_554 1_554 no H5 H10 H14 89.3 1_554 1_554 1_554 no H5 H10 H7 144.2 1_554 1_554 1_554 no H5 H10 H7 24.5 1_554 1_554 1_554 no H5 H10 C9 121.8 1_554 1_554 1_554 no H5 H10 C7 153.4 1_554 1_554 1_554 no H5 H10 C3 98.2 1_554 1_554 1_554 no H5 H10 C13 65.4 1_554 1_554 1_554 no H5 H10 C1 86.6 1_554 1_554 1_554 no H5 H10 C9 63.5 1_554 1_554 1_554 no H5 H10 C8 139.8 1_554 1_554 1_554 no H5 H10 N2 103.1 1_554 1_554 1_554 no H11 H10 H6 147.6 . . . no H11 H10 H13 85.0 . . . no H11 H10 O1 70.0 . . . no H11 H10 C6 150.4 . . . no H11 H10 H1 79.4 . . . no H11 H10 H14 124.0 . . . no H11 H10 H7 59.7 . . . no H11 H10 H7 133.2 . . . no H11 H10 C9 80.3 . . . no H11 H10 C7 37.8 . . . no H11 H10 C3 89.2 . . . no H11 H10 C13 86.7 . . . no H11 H10 C1 62.1 . . . no H11 H10 C9 98.9 . . . no H11 H10 C8 58.9 . . . no H11 H10 N2 43.4 . . . no H6 H10 H13 98.0 1_554 1_554 1_554 no H6 H10 O1 81.0 1_554 1_554 1_554 no H6 H10 C6 20.2 1_554 1_554 1_554 no H6 H10 H1 70.1 1_554 1_554 1_554 no H6 H10 H14 62.4 1_554 1_554 1_554 no H6 H10 H7 106.1 1_554 1_554 1_554 no H6 H10 H7 28.6 1_554 1_554 1_554 no H6 H10 C9 127.8 1_554 1_554 1_554 no H6 H10 C7 163.7 1_554 1_554 1_554 no H6 H10 C3 63.3 1_554 1_554 1_554 no H6 H10 C13 102.0 1_554 1_554 1_554 no H6 H10 C1 93.7 1_554 1_554 1_554 no H6 H10 C9 101.2 1_554 1_554 1_554 no H6 H10 C8 147.7 1_554 1_554 1_554 no H6 H10 N2 114.1 1_554 1_554 1_554 no H13 H10 O1 68.8 3 3 3 no H13 H10 C6 79.2 3 3 3 no H13 H10 H1 115.6 3 3 3 no H13 H10 H14 150.0 3 3 3 no H13 H10 H7 142.9 3 3 3 no H13 H10 H7 70.6 3 3 3 no H13 H10 C9 108.5 3 3 3 no H13 H10 C7 98.0 3 3 3 no H13 H10 C3 127.5 3 3 3 no H13 H10 C13 10.5 3 3 3 no H13 H10 C1 53.8 3 3 3 no H13 H10 C9 33.7 3 3 3 no H13 H10 C8 104.1 3 3 3 no H13 H10 N2 54.4 3 3 3 no O1 H10 C6 81.0 4_454 4_454 4_454 no O1 H10 H1 47.1 4_454 4_454 4_454 no O1 H10 H14 124.7 4_454 4_454 4_454 no O1 H10 H7 87.4 4_454 4_454 4_454 no O1 H10 H7 64.1 4_454 4_454 4_454 no O1 H10 C9 150.3 4_454 4_454 4_454 no O1 H10 C7 107.8 4_454 4_454 4_454 no O1 H10 C3 60.3 4_454 4_454 4_454 no O1 H10 C13 79.1 4_454 4_454 4_454 no O1 H10 C1 18.2 4_454 4_454 4_454 no O1 H10 C9 102.3 4_454 4_454 4_454 no O1 H10 C8 128.9 4_454 4_454 4_454 no O1 H10 N2 35.3 4_454 4_454 4_454 no C6 H10 H1 85.1 1_554 1_554 1_554 no C6 H10 H14 77.3 1_554 1_554 1_554 no C6 H10 H7 126.2 1_554 1_554 1_554 no C6 H10 H7 17.3 1_554 1_554 1_554 no C6 H10 C9 128.4 1_554 1_554 1_554 no C6 H10 C7 169.3 1_554 1_554 1_554 no C6 H10 C3 81.1 1_554 1_554 1_554 no C6 H10 C13 82.2 1_554 1_554 1_554 no C6 H10 C1 88.5 1_554 1_554 1_554 no C6 H10 C9 81.5 1_554 1_554 1_554 no C6 H10 C8 149.5 1_554 1_554 1_554 no C6 H10 N2 107.9 1_554 1_554 1_554 no H1 H10 H14 80.6 4_554 4_554 4_554 no H1 H10 H7 51.2 4_554 4_554 4_554 no H1 H10 H7 76.4 4_554 4_554 4_554 no H1 H10 C9 129.1 4_554 4_554 4_554 no H1 H10 C7 105.3 4_554 4_554 4_554 no H1 H10 C3 14.2 4_554 4_554 4_554 no H1 H10 C13 126.0 4_554 4_554 4_554 no H1 H10 C1 63.9 4_554 4_554 4_554 no H1 H10 C9 148.5 4_554 4_554 4_554 no H1 H10 C8 118.6 4_554 4_554 4_554 no H1 H10 N2 73.1 4_554 4_554 4_554 no H14 H10 H7 67.1 3_655 3_655 3_655 no H14 H10 H7 90.7 3_655 3_655 3_655 no H14 H10 C9 73.2 3_655 3_655 3_655 no H14 H10 C7 101.7 3_655 3_655 3_655 no H14 H10 C3 66.5 3_655 3_655 3_655 no H14 H10 C13 144.7 3_655 3_655 3_655 no H14 H10 C1 142.9 3_655 3_655 3_655 no H14 H10 C9 123.4 3_655 3_655 3_655 no H14 H10 C8 87.4 3_655 3_655 3_655 no H14 H10 N2 152.5 3_655 3_655 3_655 no H7 H10 H7 124.8 4_554 4_554 4_554 no H7 H10 C9 78.3 4_554 4_554 4_554 no H7 H10 C7 61.6 4_554 4_554 4_554 no H7 H10 C3 48.5 4_554 4_554 4_554 no H7 H10 C13 146.3 4_554 4_554 4_554 no H7 H10 C1 96.3 4_554 4_554 4_554 no H7 H10 C9 152.1 4_554 4_554 4_554 no H7 H10 C8 68.6 4_554 4_554 4_554 no H7 H10 N2 89.7 4_554 4_554 4_554 no H7 H10 C9 144.7 1_554 1_554 1_554 no H7 H10 C7 167.6 1_554 1_554 1_554 no H7 H10 C3 76.4 1_554 1_554 1_554 no H7 H10 C13 76.3 1_554 1_554 1_554 no H7 H10 C1 71.3 1_554 1_554 1_554 no H7 H10 C9 82.6 1_554 1_554 1_554 no H7 H10 C8 164.2 1_554 1_554 1_554 no H7 H10 N2 90.9 1_554 1_554 1_554 no C9 H10 C7 42.5 . . . no C9 H10 C3 121.9 . . . no C9 H10 C13 98.7 . . . no C9 H10 C1 138.2 . . . no C9 H10 C9 80.7 . . . no C9 H10 C8 21.4 . . . no C9 H10 N2 117.9 . . . no C7 H10 C3 108.4 . . . no C7 H10 C13 93.3 . . . no C7 H10 C1 98.2 . . . no C7 H10 C9 90.5 . . . no C7 H10 C8 21.1 . . . no C7 H10 N2 78.1 . . . no C3 H10 C13 137.9 4_554 4_554 4_554 no C3 H10 C1 77.6 4_554 4_554 4_554 no C3 H10 C9 157.1 4_554 4_554 4_554 no C3 H10 C8 116.9 4_554 4_554 4_554 no C3 H10 N2 87.3 4_554 4_554 4_554 no C13 H10 C1 63.5 3 3 3 no C13 H10 C9 23.7 3 3 3 no C13 H10 C8 96.4 3 3 3 no C13 H10 N2 61.8 3 3 3 no C1 H10 C9 87.2 4_454 4_454 4_454 no C1 H10 C8 118.3 4_454 4_454 4_454 no C1 H10 N2 20.4 4_454 4_454 4_454 no C9 H10 C8 85.3 3 3 3 no C9 H10 N2 84.1 3 3 3 no C8 H10 N2 97.9 . . . no C12 H11 C7 36.3 . . . no C12 H11 C11 32.6 . . . no C12 H11 H12 160.1 . . . no C12 H11 N1 70.6 . . . no C12 H11 H10 55.5 . . . no C12 H11 N2 140.2 . . . no C12 H11 H3 83.1 . . . no C12 H11 H13 128.2 . . . no C12 H11 H7 72.7 . . . no C12 H11 C2 85.0 . . . no C12 H11 O1 115.0 . . . no C12 H11 C13 145.1 . . . no C12 H11 H6 135.4 . . . no C12 H11 C1 126.3 . . . no C12 H11 C5 80.1 . . . no C12 H11 C8 23.6 . . . no C12 H11 H5 97.5 . . . no C12 H11 C10 18.4 . . . no C12 H11 C1 79.2 . . . no C12 H11 H4 66.8 . . . no C12 H11 H13 81.5 . . . no C12 H11 O1 71.4 . . . no C12 H11 H1 98.6 . . . no C12 H11 C4 137.3 . . . no C12 H11 C6 84.0 . . . no C12 H11 H8 139.3 . . . no C12 H11 C9 2.2 . . . no C12 H11 H14 142.4 . . . no C7 H11 C11 68.9 . . . no C7 H11 H12 127.9 . . . no C7 H11 N1 34.3 . . . no C7 H11 H10 91.8 . . . no C7 H11 N2 150.0 . . . no C7 H11 H3 68.8 . . . no C7 H11 H13 101.4 . . . no C7 H11 H7 82.8 . . . no C7 H11 C2 52.0 . . . no C7 H11 O1 151.3 . . . no C7 H11 C13 115.4 . . . no C7 H11 H6 110.1 . . . no C7 H11 C1 156.6 . . . no C7 H11 C5 58.4 . . . no C7 H11 C8 12.7 . . . no C7 H11 H5 101.3 . . . no C7 H11 C10 54.6 . . . no C7 H11 C1 46.2 . . . no C7 H11 H4 49.1 . . . no C7 H11 H13 106.3 . . . no C7 H11 O1 46.6 . . . no C7 H11 H1 125.6 . . . no C7 H11 C4 135.4 . . . no C7 H11 C6 92.4 . . . no C7 H11 H8 145.6 . . . no C7 H11 C9 34.1 . . . no C7 H11 H14 108.0 . . . no C11 H11 H12 157.3 . . . no C11 H11 N1 103.2 . . . no C11 H11 H10 22.9 . . . no C11 H11 N2 115.0 . . . no C11 H11 H3 98.0 . . . no C11 H11 H13 142.6 . . . no C11 H11 H7 69.2 . . . no C11 H11 C2 115.1 . . . no C11 H11 O1 82.4 . . . no C11 H11 C13 154.4 . . . no C11 H11 H6 144.2 . . . no C11 H11 C1 95.6 . . . no C11 H11 C5 101.9 . . . no C11 H11 C8 56.2 . . . no C11 H11 H5 91.6 . . . no C11 H11 C10 14.3 . . . no C11 H11 C1 109.6 . . . no C11 H11 H4 88.7 . . . no C11 H11 H13 60.7 . . . no C11 H11 O1 97.1 . . . no C11 H11 H1 72.8 . . . no C11 H11 C4 120.7 . . . no C11 H11 C6 78.2 . . . no C11 H11 H8 116.3 . . . no C11 H11 C9 34.8 . . . no C11 H11 H14 165.6 . . . no H12 H11 N1 94.9 2 2 2 no H12 H11 H10 137.2 2 2 2 no H12 H11 N2 59.6 2 2 2 no H12 H11 H3 102.5 2 2 2 no H12 H11 H13 32.1 2 2 2 no H12 H11 H7 96.0 2 2 2 no H12 H11 C2 87.0 2 2 2 no H12 H11 O1 80.0 2 2 2 no H12 H11 C13 15.1 2 2 2 no H12 H11 H6 51.3 2 2 2 no H12 H11 C1 72.4 2 2 2 no H12 H11 C5 100.4 2 2 2 no H12 H11 C8 140.0 2 2 2 no H12 H11 H5 71.4 2 2 2 no H12 H11 C10 166.0 2 2 2 no H12 H11 C1 82.5 2 2 2 no H12 H11 H4 113.7 2 2 2 no H12 H11 H13 118.4 2 2 2 no H12 H11 O1 88.8 2 2 2 no H12 H11 H1 84.5 2 2 2 no H12 H11 C4 60.8 2 2 2 no H12 H11 C6 85.4 2 2 2 no H12 H11 H8 41.0 2 2 2 no H12 H11 C9 158.8 2 2 2 no H12 H11 H14 20.1 2 2 2 no N1 H11 H10 126.1 . . . no N1 H11 N2 130.1 . . . no N1 H11 H3 62.1 . . . no N1 H11 H13 74.3 . . . no N1 H11 H7 95.2 . . . no N1 H11 C2 25.7 . . . no N1 H11 O1 174.2 . . . no N1 H11 C13 84.6 . . . no N1 H11 H6 82.2 . . . no N1 H11 C1 153.6 . . . no N1 H11 C5 47.5 . . . no N1 H11 C8 47.0 . . . no N1 H11 H5 101.3 . . . no N1 H11 C10 89.0 . . . no N1 H11 C1 22.7 . . . no N1 H11 H4 47.5 . . . no N1 H11 H13 125.7 . . . no N1 H11 O1 38.1 . . . no N1 H11 H1 142.2 . . . no N1 H11 C4 115.4 . . . no N1 H11 C6 100.1 . . . no N1 H11 H8 126.6 . . . no N1 H11 C9 68.4 . . . no N1 H11 H14 74.8 . . . no H10 H11 N2 95.0 . . . no H10 H11 H3 107.1 . . . no H10 H11 H13 140.7 . . . no H10 H11 H7 71.3 . . . no H10 H11 C2 135.1 . . . no H10 H11 O1 59.5 . . . no H10 H11 C13 142.2 . . . no H10 H11 H6 136.1 . . . no H10 H11 C1 73.7 . . . no H10 H11 C5 115.7 . . . no H10 H11 C8 79.1 . . . no H10 H11 H5 87.4 . . . no H10 H11 C10 37.2 . . . no H10 H11 C1 130.6 . . . no H10 H11 H4 104.1 . . . no H10 H11 H13 49.8 . . . no H10 H11 O1 115.0 . . . no H10 H11 H1 56.3 . . . no H10 H11 C4 104.2 . . . no H10 H11 C6 76.7 . . . no H10 H11 H8 97.8 . . . no H10 H11 C9 57.7 . . . no H10 H11 H14 155.6 . . . no N2 H11 H3 81.3 4_454 4_454 4_454 no N2 H11 H13 91.6 4_454 4_454 4_454 no N2 H11 H7 127.0 4_454 4_454 4_454 no N2 H11 C2 105.5 4_454 4_454 4_454 no N2 H11 O1 44.8 4_454 4_454 4_454 no N2 H11 C13 74.7 4_454 4_454 4_454 no N2 H11 H6 48.1 4_454 4_454 4_454 no N2 H11 C1 23.7 4_454 4_454 4_454 no N2 H11 C5 92.5 4_454 4_454 4_454 no N2 H11 C8 150.4 4_454 4_454 4_454 no N2 H11 H5 108.1 4_454 4_454 4_454 no N2 H11 C10 126.6 4_454 4_454 4_454 no N2 H11 C1 134.4 4_454 4_454 4_454 no N2 H11 H4 101.0 4_454 4_454 4_454 no N2 H11 H13 58.8 4_454 4_454 4_454 no N2 H11 O1 147.5 4_454 4_454 4_454 no N2 H11 H1 81.6 4_454 4_454 4_454 no N2 H11 C4 15.6 4_454 4_454 4_454 no N2 H11 C6 117.6 4_454 4_454 4_454 no N2 H11 H8 62.0 4_454 4_454 4_454 no N2 H11 C9 141.3 4_454 4_454 4_454 no N2 H11 H14 75.1 4_454 4_454 4_454 no H3 H11 H13 112.3 . . . no H3 H11 H7 151.6 . . . no H3 H11 C2 40.8 . . . no H3 H11 O1 116.2 . . . no H3 H11 C13 107.1 . . . no H3 H11 H6 52.8 . . . no H3 H11 C1 97.4 . . . no H3 H11 C5 14.8 . . . no H3 H11 C8 73.0 . . . no H3 H11 H5 162.3 . . . no H3 H11 C10 91.2 . . . no H3 H11 C1 83.5 . . . no H3 H11 H4 19.8 . . . no H3 H11 H13 69.1 . . . no H3 H11 O1 100.2 . . . no H3 H11 H1 154.8 . . . no H3 H11 C4 66.7 . . . no H3 H11 C6 160.7 . . . no H3 H11 H8 137.2 . . . no H3 H11 C9 81.7 . . . no H3 H11 H14 93.7 . . . no H13 H11 H7 73.9 2 2 2 no H13 H11 C2 79.1 2 2 2 no H13 H11 O1 102.1 2 2 2 no H13 H11 C13 17.1 2 2 2 no H13 H11 H6 73.2 2 2 2 no H13 H11 C1 101.5 2 2 2 no H13 H11 C5 102.7 2 2 2 no H13 H11 C8 111.4 2 2 2 no H13 H11 H5 53.8 2 2 2 no H13 H11 C10 138.6 2 2 2 no H13 H11 C1 55.6 2 2 2 no H13 H11 H4 112.5 2 2 2 no H13 H11 H13 150.2 2 2 2 no H13 H11 O1 57.5 2 2 2 no H13 H11 H1 86.6 2 2 2 no H13 H11 C4 92.1 2 2 2 no H13 H11 C6 65.9 2 2 2 no H13 H11 H8 52.4 2 2 2 no H13 H11 C9 127.0 2 2 2 no H13 H11 H14 22.9 2 2 2 no H7 H11 C2 120.3 4_554 4_554 4_554 no H7 H11 O1 88.0 4_554 4_554 4_554 no H7 H11 C13 86.0 4_554 4_554 4_554 no H7 H11 H6 146.4 4_554 4_554 4_554 no H7 H11 C1 108.8 4_554 4_554 4_554 no H7 H11 C5 140.0 4_554 4_554 4_554 no H7 H11 C8 78.9 4_554 4_554 4_554 no H7 H11 H5 25.0 4_554 4_554 4_554 no H7 H11 C10 70.2 4_554 4_554 4_554 no H7 H11 C1 77.6 4_554 4_554 4_554 no H7 H11 H4 131.8 4_554 4_554 4_554 no H7 H11 H13 120.0 4_554 4_554 4_554 no H7 H11 O1 58.4 4_554 4_554 4_554 no H7 H11 H1 47.6 4_554 4_554 4_554 no H7 H11 C4 141.7 4_554 4_554 4_554 no H7 H11 C6 11.3 4_554 4_554 4_554 no H7 H11 H8 69.4 4_554 4_554 4_554 no H7 H11 C9 73.5 4_554 4_554 4_554 no H7 H11 H14 96.6 4_554 4_554 4_554 no C2 H11 O1 150.0 . . . no C2 H11 C13 82.4 . . . no C2 H11 H6 58.8 . . . no C2 H11 C1 128.4 . . . no C2 H11 C5 26.7 . . . no C2 H11 C8 63.2 . . . no C2 H11 H5 121.5 . . . no C2 H11 C10 101.9 . . . no C2 H11 C1 43.6 . . . no C2 H11 H4 33.6 . . . no C2 H11 H13 109.7 . . . no C2 H11 O1 62.1 . . . no C2 H11 H1 164.1 . . . no C2 H11 C4 90.3 . . . no C2 H11 C6 123.7 . . . no C2 H11 H8 127.2 . . . no C2 H11 C9 82.8 . . . no C2 H11 H14 69.3 . . . no O1 H11 C13 90.8 4_454 4_454 4_454 no O1 H11 H6 92.5 4_454 4_454 4_454 no O1 H11 C1 21.7 4_454 4_454 4_454 no O1 H11 C5 130.6 4_454 4_454 4_454 no O1 H11 C8 138.6 4_454 4_454 4_454 no O1 H11 H5 79.7 4_454 4_454 4_454 no O1 H11 C10 96.7 4_454 4_454 4_454 no O1 H11 C1 156.0 4_454 4_454 4_454 no O1 H11 H4 132.3 4_454 4_454 4_454 no O1 H11 H13 55.9 4_454 4_454 4_454 no O1 H11 O1 143.4 4_454 4_454 4_454 no O1 H11 H1 40.4 4_454 4_454 4_454 no O1 H11 C4 59.8 4_454 4_454 4_454 no O1 H11 C6 82.3 4_454 4_454 4_454 no O1 H11 H8 50.2 4_454 4_454 4_454 no O1 H11 C9 117.2 4_454 4_454 4_454 no O1 H11 H14 100.1 4_454 4_454 4_454 no C13 H11 H6 60.4 2 2 2 no C13 H11 C1 86.3 2 2 2 no C13 H11 C5 101.3 2 2 2 no C13 H11 C8 126.6 2 2 2 no C13 H11 H5 62.9 2 2 2 no C13 H11 C10 154.7 2 2 2 no C13 H11 C1 69.3 2 2 2 no C13 H11 H4 113.5 2 2 2 no C13 H11 H13 133.4 2 2 2 no C13 H11 O1 73.9 2 2 2 no C13 H11 H1 86.0 2 2 2 no C13 H11 C4 75.3 2 2 2 no C13 H11 C6 76.4 2 2 2 no C13 H11 H8 45.0 2 2 2 no C13 H11 C9 143.9 2 2 2 no C13 H11 H14 13.8 2 2 2 no H6 H11 C1 71.8 4_454 4_454 4_454 no H6 H11 C5 55.8 4_454 4_454 4_454 no H6 H11 C8 119.7 4_454 4_454 4_454 no H6 H11 H5 122.5 4_454 4_454 4_454 no H6 H11 C10 142.8 4_454 4_454 4_454 no H6 H11 C1 89.2 4_454 4_454 4_454 no H6 H11 H4 68.7 4_454 4_454 4_454 no H6 H11 H13 87.0 4_454 4_454 4_454 no H6 H11 O1 107.4 4_454 4_454 4_454 no H6 H11 H1 123.5 4_454 4_454 4_454 no H6 H11 C4 34.6 4_454 4_454 4_454 no H6 H11 C6 136.5 4_454 4_454 4_454 no H6 H11 H8 85.2 4_454 4_454 4_454 no H6 H11 C9 133.9 4_454 4_454 4_454 no H6 H11 H14 50.3 4_454 4_454 4_454 no C1 H11 C5 110.9 4_454 4_454 4_454 no C1 H11 C8 147.1 4_454 4_454 4_454 no C1 H11 H5 96.5 4_454 4_454 4_454 no C1 H11 C10 109.0 4_454 4_454 4_454 no C1 H11 C1 154.5 4_454 4_454 4_454 no C1 H11 H4 115.8 4_454 4_454 4_454 no C1 H11 H13 50.3 4_454 4_454 4_454 no C1 H11 O1 156.6 4_454 4_454 4_454 no C1 H11 H1 61.2 4_454 4_454 4_454 no C1 H11 C4 38.2 4_454 4_454 4_454 no C1 H11 C6 101.8 4_454 4_454 4_454 no C1 H11 H8 56.7 4_454 4_454 4_454 no C1 H11 C9 128.2 4_454 4_454 4_454 no C1 H11 H14 91.3 4_454 4_454 4_454 no C5 H11 C8 65.1 . . . no C5 H11 H5 147.9 . . . no C5 H11 C10 92.1 . . . no C5 H11 C1 68.8 . . . no C5 H11 H4 13.5 . . . no C5 H11 H13 83.1 . . . no C5 H11 O1 85.6 . . . no C5 H11 H1 169.2 . . . no C5 H11 C4 77.2 . . . no C5 H11 C6 147.1 . . . no C5 H11 H8 140.1 . . . no C5 H11 C9 78.3 . . . no C5 H11 H14 87.4 . . . no C8 H11 H5 100.6 . . . no C8 H11 C10 42.0 . . . no C8 H11 C1 57.5 . . . no C8 H11 H4 53.7 . . . no C8 H11 H13 97.6 . . . no C8 H11 O1 54.5 . . . no C8 H11 H1 116.8 . . . no C8 H11 C4 138.7 . . . no C8 H11 C6 89.6 . . . no C8 H11 H8 147.3 . . . no C8 H11 C9 21.4 . . . no C8 H11 H14 120.2 . . . no H5 H11 C10 94.6 4_554 4_554 4_554 no H5 H11 C1 79.3 4_554 4_554 4_554 no H5 H11 H4 147.6 4_554 4_554 4_554 no H5 H11 H13 128.5 4_554 4_554 4_554 no H5 H11 O1 63.7 4_554 4_554 4_554 no H5 H11 H1 42.8 4_554 4_554 4_554 no H5 H11 C4 120.5 4_554 4_554 4_554 no H5 H11 C6 14.0 4_554 4_554 4_554 no H5 H11 H8 46.7 4_554 4_554 4_554 no H5 H11 C9 98.3 4_554 4_554 4_554 no H5 H11 H14 75.0 4_554 4_554 4_554 no C10 H11 C1 96.4 . . . no C10 H11 H4 78.7 . . . no C10 H11 H13 69.1 . . . no C10 H11 O1 85.9 . . . no C10 H11 H1 84.2 . . . no C10 H11 C4 129.1 . . . no C10 H11 C6 80.6 . . . no C10 H11 H8 127.5 . . . no C10 H11 C9 20.6 . . . no C10 H11 H14 158.3 . . . no C1 H11 H4 70.2 . . . no C1 H11 H13 148.1 . . . no C1 H11 O1 19.5 . . . no C1 H11 H1 121.6 . . . no C1 H11 C4 123.6 . . . no C1 H11 C6 80.1 . . . no C1 H11 H8 106.1 . . . no C1 H11 C9 77.3 . . . no C1 H11 H14 63.3 . . . no H4 H11 H13 79.0 . . . no H4 H11 O1 84.1 . . . no H4 H11 H1 160.4 . . . no H4 H11 C4 86.4 . . . no H4 H11 C6 141.3 . . . no H4 H11 H8 153.6 . . . no H4 H11 C9 65.2 . . . no H4 H11 H14 99.7 . . . no H13 H11 O1 152.0 3 3 3 no H13 H11 H1 86.1 3 3 3 no H13 H11 C4 60.3 3 3 3 no H13 H11 C6 122.7 3 3 3 no H13 H11 H8 105.1 3 3 3 no H13 H11 C9 82.7 3 3 3 no H13 H11 H14 132.2 3 3 3 no O1 H11 H1 104.2 . . . no O1 H11 C4 140.8 . . . no O1 H11 C6 62.1 . . . no O1 H11 H8 100.0 . . . no O1 H11 C9 70.0 . . . no O1 H11 H14 72.4 . . . no H1 H11 C4 97.2 4_554 4_554 4_554 no H1 H11 C6 42.2 4_554 4_554 4_554 no H1 H11 H8 43.6 4_554 4_554 4_554 no H1 H11 C9 100.6 4_554 4_554 4_554 no H1 H11 H14 99.7 4_554 4_554 4_554 no C4 H11 C6 131.5 4_454 4_454 4_454 no C4 H11 H8 73.8 4_454 4_454 4_454 no C4 H11 C9 137.5 4_454 4_454 4_454 no C4 H11 H14 71.9 4_454 4_454 4_454 no C6 H11 H8 58.4 4_554 4_554 4_554 no C6 H11 C9 84.8 4_554 4_554 4_554 no C6 H11 H14 88.0 4_554 4_554 4_554 no H8 H11 C9 140.8 2 2 2 no H8 H11 H14 57.8 2 2 2 no C9 H11 H14 140.5 . . . no C13 H12 H13 38.2 . . . no C13 H12 H14 34.3 . . . no C13 H12 C9 41.9 . . . no C13 H12 H8 91.3 . . . no C13 H12 H11 126.7 . . . no C13 H12 N2 169.2 . . . no C13 H12 H6 122.0 . . . no C13 H12 C8 71.9 . . . no C13 H12 C6 130.3 . . . no C13 H12 C4 151.3 . . . no C13 H12 C10 33.4 . . . no C13 H12 H4 101.7 . . . no C13 H12 H5 78.9 . . . no C13 H12 C1 157.1 . . . no C13 H12 C12 120.9 . . . no C13 H12 H2 97.5 . . . no C13 H12 H9 69.4 . . . no C13 H12 H9 24.0 . . . no C13 H12 O1 143.4 . . . no C13 H12 N1 93.3 . . . no C13 H12 H5 120.5 . . . no C13 H12 C2 98.9 . . . no H13 H12 H14 59.7 . . . no H13 H12 C9 67.1 . . . no H13 H12 H8 95.0 . . . no H13 H12 H11 88.6 . . . no H13 H12 N2 152.4 . . . no H13 H12 H6 124.7 . . . no H13 H12 C8 83.9 . . . no H13 H12 C6 139.9 . . . no H13 H12 C4 160.6 . . . no H13 H12 C10 65.7 . . . no H13 H12 H4 139.9 . . . no H13 H12 H5 54.0 . . . no H13 H12 C1 143.2 . . . no H13 H12 C12 82.8 . . . no H13 H12 H2 131.5 . . . no H13 H12 H9 102.3 . . . no H13 H12 H9 61.5 . . . no H13 H12 O1 124.5 . . . no H13 H12 N1 62.4 . . . no H13 H12 H5 139.1 . . . no H13 H12 C2 76.4 . . . no H14 H12 C9 67.2 . . . no H14 H12 H8 120.0 . . . no H14 H12 H11 130.6 . . . no H14 H12 N2 141.9 . . . no H14 H12 H6 87.9 . . . no H14 H12 C8 99.5 . . . no H14 H12 C6 96.3 . . . no H14 H12 C4 120.1 . . . no H14 H12 C10 54.0 . . . no H14 H12 H4 86.0 . . . no H14 H12 H5 110.8 . . . no H14 H12 C1 157.1 . . . no H14 H12 C12 126.0 . . . no H14 H12 H2 95.9 . . . no H14 H12 H9 43.0 . . . no H14 H12 H9 38.2 . . . no H14 H12 O1 171.3 . . . no H14 H12 N1 87.1 . . . no H14 H12 H5 87.5 . . . no H14 H12 C2 81.4 . . . no C9 H12 H8 52.8 . . . no C9 H12 H11 137.0 . . . no C9 H12 N2 130.6 . . . no C9 H12 H6 142.6 . . . no C9 H12 C8 32.3 . . . no C9 H12 C6 136.7 . . . no C9 H12 C4 132.0 . . . no C9 H12 C10 13.8 . . . no C9 H12 H4 81.4 . . . no C9 H12 H5 71.4 . . . no C9 H12 C1 115.4 . . . no C9 H12 C12 133.9 . . . no C9 H12 H2 64.8 . . . no C9 H12 H9 77.2 . . . no C9 H12 H9 29.4 . . . no C9 H12 O1 106.5 . . . no C9 H12 N1 129.4 . . . no C9 H12 H5 124.8 . . . no C9 H12 C2 140.3 . . . no H8 H12 H11 97.8 . . . no H8 H12 N2 85.5 . . . no H8 H12 H6 140.0 . . . no H8 H12 C8 20.6 . . . no H8 H12 C6 125.0 . . . no H8 H12 C4 100.4 . . . no H8 H12 C10 66.1 . . . no H8 H12 H4 84.3 . . . no H8 H12 H5 53.8 . . . no H8 H12 C1 66.4 . . . no H8 H12 C12 99.0 . . . no H8 H12 H2 59.6 . . . no H8 H12 H9 114.2 . . . no H8 H12 H9 82.0 . . . no H8 H12 O1 53.9 . . . no H8 H12 N1 130.8 . . . no H8 H12 H5 123.9 . . . no H8 H12 C2 149.3 . . . no H11 H12 N2 64.1 2_545 2_545 2_545 no H11 H12 H6 80.4 2_545 2_545 2_545 no H11 H12 C8 114.7 2_545 2_545 2_545 no H11 H12 C6 84.7 2_545 2_545 2_545 no H11 H12 C4 77.9 2_545 2_545 2_545 no H11 H12 C10 147.0 2_545 2_545 2_545 no H11 H12 H4 131.4 2_545 2_545 2_545 no H11 H12 H5 65.7 2_545 2_545 2_545 no H11 H12 C1 64.5 2_545 2_545 2_545 no H11 H12 C12 5.8 2_545 2_545 2_545 no H11 H12 H2 132.1 2_545 2_545 2_545 no H11 H12 H9 144.8 2_545 2_545 2_545 no H11 H12 H9 149.8 2_545 2_545 2_545 no H11 H12 O1 58.1 2_545 2_545 2_545 no H11 H12 N1 43.5 2_545 2_545 2_545 no H11 H12 H5 97.0 2_545 2_545 2_545 no H11 H12 C2 53.2 2_545 2_545 2_545 no N2 H12 H6 57.6 3_656 3_656 3_656 no N2 H12 C8 103.3 3_656 3_656 3_656 no N2 H12 C6 46.4 3_656 3_656 3_656 no N2 H12 C4 21.8 3_656 3_656 3_656 no N2 H12 C10 137.2 3_656 3_656 3_656 no N2 H12 H4 67.7 3_656 3_656 3_656 no N2 H12 H5 107.1 3_656 3_656 3_656 no N2 H12 C1 19.8 3_656 3_656 3_656 no N2 H12 C12 69.9 3_656 3_656 3_656 no N2 H12 H2 71.9 3_656 3_656 3_656 no N2 H12 H9 102.6 3_656 3_656 3_656 no N2 H12 H9 145.2 3_656 3_656 3_656 no N2 H12 O1 37.8 3_656 3_656 3_656 no N2 H12 N1 96.7 3_656 3_656 3_656 no N2 H12 H5 54.4 3_656 3_656 3_656 no N2 H12 C2 89.1 3_656 3_656 3_656 no H6 H12 C8 149.3 3_656 3_656 3_656 no H6 H12 C6 15.4 3_656 3_656 3_656 no H6 H12 C4 39.8 3_656 3_656 3_656 no H6 H12 C10 130.9 3_656 3_656 3_656 no H6 H12 H4 68.8 3_656 3_656 3_656 no H6 H12 H5 145.9 3_656 3_656 3_656 no H6 H12 C1 77.3 3_656 3_656 3_656 no H6 H12 C12 83.2 3_656 3_656 3_656 no H6 H12 H2 92.0 3_656 3_656 3_656 no H6 H12 H9 65.8 3_656 3_656 3_656 no H6 H12 H9 118.9 3_656 3_656 3_656 no H6 H12 O1 94.4 3_656 3_656 3_656 no H6 H12 N1 73.4 3_656 3_656 3_656 no H6 H12 H5 21.6 3_656 3_656 3_656 no H6 H12 C2 53.7 3_656 3_656 3_656 no C8 H12 C6 134.4 . . . no C8 H12 C4 114.2 . . . no C8 H12 C10 45.6 . . . no C8 H12 H4 81.9 . . . no C8 H12 H5 58.0 . . . no C8 H12 C1 85.3 . . . no C8 H12 C12 114.6 . . . no C8 H12 H2 57.8 . . . no C8 H12 H9 99.8 . . . no C8 H12 H9 61.4 . . . no C8 H12 O1 74.3 . . . no C8 H12 N1 136.4 . . . no C8 H12 H5 128.2 . . . no C8 H12 C2 156.7 . . . no C6 H12 C4 26.2 3_656 3_656 3_656 no C6 H12 C10 128.3 3_656 3_656 3_656 no C6 H12 H4 56.8 3_656 3_656 3_656 no C6 H12 H5 148.5 3_656 3_656 3_656 no C6 H12 C1 65.7 3_656 3_656 3_656 no C6 H12 C12 88.7 3_656 3_656 3_656 no C6 H12 H2 78.3 3_656 3_656 3_656 no C6 H12 H9 65.3 3_656 3_656 3_656 no C6 H12 H9 120.3 3_656 3_656 3_656 no C6 H12 O1 84.2 3_656 3_656 3_656 no C6 H12 N1 86.7 3_656 3_656 3_656 no C6 H12 H5 12.3 3_656 3_656 3_656 no C6 H12 C2 68.0 3_656 3_656 3_656 no C4 H12 C10 131.6 3_656 3_656 3_656 no C4 H12 H4 54.3 3_656 3_656 3_656 no C4 H12 H5 128.9 3_656 3_656 3_656 no C4 H12 C1 39.9 3_656 3_656 3_656 no C4 H12 C12 83.3 3_656 3_656 3_656 no C4 H12 H2 67.2 3_656 3_656 3_656 no C4 H12 H9 82.0 3_656 3_656 3_656 no C4 H12 H9 132.1 3_656 3_656 3_656 no C4 H12 O1 59.0 3_656 3_656 3_656 no C4 H12 N1 98.5 3_656 3_656 3_656 no C4 H12 H5 32.7 3_656 3_656 3_656 no C4 H12 C2 84.3 3_656 3_656 3_656 no C10 H12 H4 77.7 . . . no C10 H12 H5 82.0 . . . no C10 H12 C1 125.4 . . . no C10 H12 C12 142.6 . . . no C10 H12 H2 66.2 . . . no C10 H12 H9 65.1 . . . no C10 H12 H9 15.9 . . . no C10 H12 O1 119.2 . . . no C10 H12 N1 126.1 . . . no C10 H12 H5 116.0 . . . no C10 H12 C2 131.6 . . . no H4 H12 H5 137.9 1_655 1_655 1_655 no H4 H12 C1 72.4 1_655 1_655 1_655 no H4 H12 C12 137.1 1_655 1_655 1_655 no H4 H12 H2 24.9 1_655 1_655 1_655 no H4 H12 H9 44.5 1_655 1_655 1_655 no H4 H12 H9 78.8 1_655 1_655 1_655 no H4 H12 O1 87.1 1_655 1_655 1_655 no H4 H12 N1 141.8 1_655 1_655 1_655 no H4 H12 H5 47.2 1_655 1_655 1_655 no H4 H12 C2 121.3 1_655 1_655 1_655 no H5 H12 C1 90.8 3_556 3_556 3_556 no H5 H12 C12 62.7 3_556 3_556 3_556 no H5 H12 H2 113.1 3_556 3_556 3_556 no H5 H12 H9 146.2 3_556 3_556 3_556 no H5 H12 H9 91.2 3_556 3_556 3_556 no H5 H12 O1 71.3 3_556 3_556 3_556 no H5 H12 N1 79.2 3_556 3_556 3_556 no H5 H12 H5 160.2 3_556 3_556 3_556 no H5 H12 C2 99.7 3_556 3_556 3_556 no C1 H12 C12 70.1 3_656 3_656 3_656 no C1 H12 H2 67.6 3_656 3_656 3_656 no C1 H12 H9 114.2 3_656 3_656 3_656 no C1 H12 H9 138.7 3_656 3_656 3_656 no C1 H12 O1 19.4 3_656 3_656 3_656 no C1 H12 N1 104.9 3_656 3_656 3_656 no C1 H12 H5 72.3 3_656 3_656 3_656 no C1 H12 C2 103.0 3_656 3_656 3_656 no C12 H12 H2 137.4 2_545 2_545 2_545 no C12 H12 H9 145.6 2_545 2_545 2_545 no C12 H12 H9 144.1 2_545 2_545 2_545 no C12 H12 O1 62.7 2_545 2_545 2_545 no C12 H12 N1 39.3 2_545 2_545 2_545 no C12 H12 H5 100.9 2_545 2_545 2_545 no C12 H12 C2 51.0 2_545 2_545 2_545 no H2 H12 H9 61.7 1_655 1_655 1_655 no H2 H12 H9 73.7 1_655 1_655 1_655 no H2 H12 O1 75.7 1_655 1_655 1_655 no H2 H12 N1 164.9 1_655 1_655 1_655 no H2 H12 H5 70.5 1_655 1_655 1_655 no H2 H12 C2 145.5 1_655 1_655 1_655 no H9 H12 H9 55.0 3_655 3_655 3_655 no H9 H12 O1 131.1 3_655 3_655 3_655 no H9 H12 N1 113.2 3_655 3_655 3_655 no H9 H12 H5 53.4 3_655 3_655 3_655 no H9 H12 C2 96.5 3_655 3_655 3_655 no H9 H12 O1 134.9 . . . no H9 H12 N1 116.0 . . . no H9 H12 H5 108.2 . . . no H9 H12 C2 117.3 . . . no O1 H12 N1 101.6 3_656 3_656 3_656 no O1 H12 H5 91.6 3_656 3_656 3_656 no O1 H12 C2 106.7 3_656 3_656 3_656 no N1 H12 H5 94.9 2_545 2_545 2_545 no N1 H12 C2 20.5 2_545 2_545 2_545 no H5 H12 C2 75.0 3_656 3_656 3_656 no C13 H13 H12 42.0 . . . no C13 H13 H14 37.9 . . . no C13 H13 C9 42.1 . . . no C13 H13 H10 137.9 . . . no C13 H13 H5 119.2 . . . no C13 H13 H11 101.3 . . . no C13 H13 C8 57.1 . . . no C13 H13 C1 140.8 . . . no C13 H13 C10 49.4 . . . no C13 H13 H8 61.8 . . . no C13 H13 C11 124.3 . . . no C13 H13 H9 52.0 . . . no C13 H13 N2 124.7 . . . no C13 H13 O1 163.0 . . . no C13 H13 N1 123.9 . . . no C13 H13 H7 131.8 . . . no C13 H13 C12 114.3 . . . no C13 H13 C12 120.4 . . . no C13 H13 H11 126.7 . . . no C13 H13 C6 126.9 . . . no C13 H13 C4 105.2 . . . no C13 H13 H6 57.1 . . . no C13 H13 H3 83.2 . . . no C13 H13 C2 104.5 . . . no C13 H13 C7 126.6 . . . no H12 H13 H14 66.6 . . . no H12 H13 C9 69.6 . . . no H12 H13 H10 153.1 . . . no H12 H13 H5 100.1 . . . no H12 H13 H11 59.3 . . . no H12 H13 C8 64.4 . . . no H12 H13 C1 118.2 . . . no H12 H13 C10 86.6 . . . no H12 H13 H8 54.6 . . . no H12 H13 C11 157.5 . . . no H12 H13 H9 93.6 . . . no H12 H13 N2 122.9 . . . no H12 H13 O1 130.5 . . . no H12 H13 N1 93.4 . . . no H12 H13 H7 99.4 . . . no H12 H13 C12 72.4 . . . no H12 H13 C12 162.3 . . . no H12 H13 H11 161.3 . . . no H12 H13 C6 104.0 . . . no H12 H13 C4 104.8 . . . no H12 H13 H6 35.3 . . . no H12 H13 H3 119.4 . . . no H12 H13 C2 80.6 . . . no H12 H13 C7 87.2 . . . no H14 H13 C9 69.9 . . . no H14 H13 H10 132.8 . . . no H14 H13 H5 156.1 . . . no H14 H13 H11 113.8 . . . no H14 H13 C8 92.2 . . . no H14 H13 C1 108.7 . . . no H14 H13 C10 62.3 . . . no H14 H13 H8 99.6 . . . no H14 H13 C11 114.5 . . . no H14 H13 H9 50.7 . . . no H14 H13 N2 87.8 . . . no H14 H13 O1 129.0 . . . no H14 H13 N1 104.1 . . . no H14 H13 H7 165.8 . . . no H14 H13 C12 123.0 . . . no H14 H13 C12 98.0 . . . no H14 H13 H11 96.2 . . . no H14 H13 C6 164.3 . . . no H14 H13 C4 70.0 . . . no H14 H13 H6 55.6 . . . no H14 H13 H3 52.9 . . . no H14 H13 C2 84.3 . . . no H14 H13 C7 120.2 . . . no C9 H13 H10 97.7 . . . no C9 H13 H5 87.1 . . . no C9 H13 H11 118.1 . . . no C9 H13 C8 26.7 . . . no C9 H13 C1 171.2 . . . no C9 H13 C10 22.5 . . . no C9 H13 H8 42.8 . . . no C9 H13 C11 89.4 . . . no C9 H13 H9 39.7 . . . no C9 H13 N2 148.1 . . . no C9 H13 O1 154.5 . . . no C9 H13 N1 163.0 . . . no C9 H13 H7 108.1 . . . no C9 H13 C12 128.3 . . . no C9 H13 C12 97.6 . . . no C9 H13 H11 112.6 . . . no C9 H13 C6 95.4 . . . no C9 H13 C4 137.9 . . . no C9 H13 H6 97.2 . . . no C9 H13 H3 86.8 . . . no C9 H13 C2 146.3 . . . no C9 H13 C7 149.0 . . . no H10 H13 H5 54.5 3 3 3 no H10 H13 H11 112.0 3 3 3 no H10 H13 C8 93.3 3 3 3 no H10 H13 C1 76.8 3 3 3 no H10 H13 C10 88.7 3 3 3 no H10 H13 H8 99.7 3 3 3 no H10 H13 C11 18.4 3 3 3 no H10 H13 H9 90.2 3 3 3 no H10 H13 N2 80.7 3 3 3 no H10 H13 O1 57.2 3 3 3 no H10 H13 N1 97.8 3 3 3 no H10 H13 H7 61.0 3 3 3 no H10 H13 C12 100.8 3 3 3 no H10 H13 C12 36.8 3 3 3 no H10 H13 H11 45.2 3 3 3 no H10 H13 C6 52.2 3 3 3 no H10 H13 C4 100.3 3 3 3 no H10 H13 H6 165.0 3 3 3 no H10 H13 H3 82.0 3 3 3 no H10 H13 C2 115.9 3 3 3 no H10 H13 C7 94.1 3 3 3 no H5 H13 H11 70.9 3_556 3_556 3_556 no H5 H13 C8 63.9 3_556 3_556 3_556 no H5 H13 C1 95.0 3_556 3_556 3_556 no H5 H13 C10 98.5 3_556 3_556 3_556 no H5 H13 H8 57.5 3_556 3_556 3_556 no H5 H13 C11 70.0 3_556 3_556 3_556 no H5 H13 H9 114.0 3_556 3_556 3_556 no H5 H13 N2 115.9 3_556 3_556 3_556 no H5 H13 O1 74.8 3_556 3_556 3_556 no H5 H13 N1 96.1 3_556 3_556 3_556 no H5 H13 H7 22.5 3_556 3_556 3_556 no H5 H13 C12 66.6 3_556 3_556 3_556 no H5 H13 C12 91.1 3_556 3_556 3_556 no H5 H13 H11 98.5 3_556 3_556 3_556 no H5 H13 C6 8.3 3_556 3_556 3_556 no H5 H13 C4 133.9 3_556 3_556 3_556 no H5 H13 H6 124.4 3_556 3_556 3_556 no H5 H13 H3 134.6 3_556 3_556 3_556 no H5 H13 C2 114.0 3_556 3_556 3_556 no H5 H13 C7 76.8 3_556 3_556 3_556 no H11 H13 C8 96.2 2_545 2_545 2_545 no H11 H13 C1 70.6 2_545 2_545 2_545 no H11 H13 C10 140.3 2_545 2_545 2_545 no H11 H13 H8 78.4 2_545 2_545 2_545 no H11 H13 C11 130.2 2_545 2_545 2_545 no H11 H13 H9 152.6 2_545 2_545 2_545 no H11 H13 N2 91.3 2_545 2_545 2_545 no H11 H13 O1 73.1 2_545 2_545 2_545 no H11 H13 N1 48.6 2_545 2_545 2_545 no H11 H13 H7 54.0 2_545 2_545 2_545 no H11 H13 C12 13.1 2_545 2_545 2_545 no H11 H13 C12 138.0 2_545 2_545 2_545 no H11 H13 H11 127.2 2_545 2_545 2_545 no H11 H13 C6 67.7 2_545 2_545 2_545 no H11 H13 C4 89.5 2_545 2_545 2_545 no H11 H13 H6 58.3 2_545 2_545 2_545 no H11 H13 H3 147.8 2_545 2_545 2_545 no H11 H13 C2 53.0 2_545 2_545 2_545 no H11 H13 C7 31.5 2_545 2_545 2_545 no C8 H13 C1 158.3 . . . no C8 H13 C10 47.4 . . . no C8 H13 H8 17.8 . . . no C8 H13 C11 93.2 . . . no C8 H13 H9 65.6 . . . no C8 H13 N2 171.7 . . . no C8 H13 O1 138.5 . . . no C8 H13 N1 144.7 . . . no C8 H13 H7 82.8 . . . no C8 H13 C12 104.1 . . . no C8 H13 C12 109.6 . . . no C8 H13 H11 126.1 . . . no C8 H13 C6 72.2 . . . no C8 H13 C4 162.1 . . . no C8 H13 H6 99.1 . . . no C8 H13 H3 112.4 . . . no C8 H13 C2 142.9 . . . no C8 H13 C7 124.4 . . . no C1 H13 C10 149.0 2_545 2_545 2_545 no C1 H13 H8 144.3 2_545 2_545 2_545 no C1 H13 C11 83.4 2_545 2_545 2_545 no C1 H13 H9 132.6 2_545 2_545 2_545 no C1 H13 N2 25.1 2_545 2_545 2_545 no C1 H13 O1 22.3 2_545 2_545 2_545 no C1 H13 N1 25.2 2_545 2_545 2_545 no C1 H13 H7 75.5 2_545 2_545 2_545 no C1 H13 C12 60.0 2_545 2_545 2_545 no C1 H13 C12 73.8 2_545 2_545 2_545 no C1 H13 H11 58.7 2_545 2_545 2_545 no C1 H13 C6 86.7 2_545 2_545 2_545 no C1 H13 C4 38.9 2_545 2_545 2_545 no C1 H13 H6 88.7 2_545 2_545 2_545 no C1 H13 H3 85.7 2_545 2_545 2_545 no C1 H13 C2 39.3 2_545 2_545 2_545 no C1 H13 C7 39.4 2_545 2_545 2_545 no C10 H13 H8 64.6 . . . no C10 H13 C11 75.4 . . . no C10 H13 H9 18.5 . . . no C10 H13 N2 126.3 . . . no C10 H13 O1 142.7 . . . no C10 H13 N1 165.1 . . . no C10 H13 H7 121.0 . . . no C10 H13 C12 150.8 . . . no C10 H13 C12 78.1 . . . no C10 H13 H11 91.6 . . . no C10 H13 C6 106.0 . . . no C10 H13 C4 120.9 . . . no C10 H13 H6 106.0 . . . no C10 H13 H3 65.0 . . . no C10 H13 C2 146.6 . . . no C10 H13 C7 171.5 . . . no H8 H13 C11 104.5 . . . no H8 H13 H9 82.4 . . . no H8 H13 N2 169.1 . . . no H8 H13 O1 130.2 . . . no H8 H13 N1 126.8 . . . no H8 H13 H7 72.1 . . . no H8 H13 C12 86.5 . . . no H8 H13 C12 123.9 . . . no H8 H13 H11 139.9 . . . no H8 H13 C6 65.0 . . . no H8 H13 C4 159.4 . . . no H8 H13 H6 89.8 . . . no H8 H13 H3 129.5 . . . no H8 H13 C2 127.0 . . . no H8 H13 C7 107.0 . . . no C11 H13 H9 73.5 3 3 3 no C11 H13 N2 79.3 3 3 3 no C11 H13 O1 67.8 3 3 3 no C11 H13 N1 107.5 3 3 3 no C11 H13 H7 79.2 3 3 3 no C11 H13 C12 118.5 3 3 3 no C11 H13 C12 22.2 3 3 3 no C11 H13 H11 35.8 3 3 3 no C11 H13 C6 69.1 3 3 3 no C11 H13 C4 96.1 3 3 3 no C11 H13 H6 164.3 3 3 3 no C11 H13 H3 65.0 3 3 3 no C11 H13 C2 121.8 3 3 3 no C11 H13 C7 109.1 3 3 3 no H9 H13 N2 108.5 . . . no H9 H13 O1 134.1 . . . no H9 H13 N1 147.2 . . . no H9 H13 H7 136.2 . . . no H9 H13 C12 165.6 . . . no H9 H13 C12 69.2 . . . no H9 H13 H11 79.7 . . . no H9 H13 C6 120.6 . . . no H9 H13 C4 102.5 . . . no H9 H13 H6 102.7 . . . no H9 H13 H3 47.1 . . . no H9 H13 C2 131.9 . . . no H9 H13 C7 168.8 . . . no N2 H13 O1 41.4 2_545 2_545 2_545 no N2 H13 N1 42.8 2_545 2_545 2_545 no N2 H13 H7 99.0 2_545 2_545 2_545 no N2 H13 C12 82.7 2_545 2_545 2_545 no N2 H13 C12 62.2 2_545 2_545 2_545 no N2 H13 H11 45.7 2_545 2_545 2_545 no N2 H13 C6 107.8 2_545 2_545 2_545 no N2 H13 C4 20.5 2_545 2_545 2_545 no N2 H13 H6 87.8 2_545 2_545 2_545 no N2 H13 H3 61.4 2_545 2_545 2_545 no N2 H13 C2 45.3 2_545 2_545 2_545 no N2 H13 C7 62.2 2_545 2_545 2_545 no O1 H13 N1 40.6 2_545 2_545 2_545 no O1 H13 H7 58.1 2_545 2_545 2_545 no O1 H13 C12 60.3 2_545 2_545 2_545 no O1 H13 C12 65.6 2_545 2_545 2_545 no O1 H13 H11 54.5 2_545 2_545 2_545 no O1 H13 C6 66.6 2_545 2_545 2_545 no O1 H13 C4 59.4 2_545 2_545 2_545 no O1 H13 H6 107.8 2_545 2_545 2_545 no O1 H13 H3 93.2 2_545 2_545 2_545 no O1 H13 C2 59.1 2_545 2_545 2_545 no O1 H13 C7 43.4 2_545 2_545 2_545 no N1 H13 H7 73.7 2_545 2_545 2_545 no N1 H13 C12 40.8 2_545 2_545 2_545 no N1 H13 C12 99.0 2_545 2_545 2_545 no N1 H13 H11 83.6 2_545 2_545 2_545 no N1 H13 C6 88.5 2_545 2_545 2_545 no N1 H13 C4 44.8 2_545 2_545 2_545 no N1 H13 H6 67.2 2_545 2_545 2_545 no N1 H13 H3 102.4 2_545 2_545 2_545 no N1 H13 C2 20.5 2_545 2_545 2_545 no N1 H13 C7 21.7 2_545 2_545 2_545 no H7 H13 C12 46.6 3_556 3_556 3_556 no H7 H13 C12 96.2 3_556 3_556 3_556 no H7 H13 H11 97.4 3_556 3_556 3_556 no H7 H13 C6 15.7 3_556 3_556 3_556 no H7 H13 C4 114.0 3_556 3_556 3_556 no H7 H13 H6 112.0 3_556 3_556 3_556 no H7 H13 H3 141.2 3_556 3_556 3_556 no H7 H13 C2 91.6 3_556 3_556 3_556 no H7 H13 C7 54.4 3_556 3_556 3_556 no C12 H13 C12 125.0 2_545 2_545 2_545 no C12 H13 H11 114.7 2_545 2_545 2_545 no C12 H13 C6 61.8 2_545 2_545 2_545 no C12 H13 C4 84.8 2_545 2_545 2_545 no C12 H13 H6 67.9 2_545 2_545 2_545 no C12 H13 H3 143.2 2_545 2_545 2_545 no C12 H13 C2 50.6 2_545 2_545 2_545 no C12 H13 C7 20.7 2_545 2_545 2_545 no C12 H13 H11 16.5 3 3 3 no C12 H13 C6 88.9 3 3 3 no C12 H13 C4 76.1 3 3 3 no C12 H13 H6 142.1 3 3 3 no C12 H13 H3 45.5 3 3 3 no C12 H13 C2 107.4 3 3 3 no C12 H13 C7 108.8 3 3 3 no H11 H13 C6 94.4 3 3 3 no H11 H13 C4 60.4 3 3 3 no H11 H13 H6 129.0 3 3 3 no H11 H13 H3 44.3 3 3 3 no H11 H13 C2 90.9 3 3 3 no H11 H13 C7 96.1 3 3 3 no C6 H13 C4 125.5 3_556 3_556 3_556 no C6 H13 H6 124.1 3_556 3_556 3_556 no C6 H13 H3 134.0 3_556 3_556 3_556 no C6 H13 C2 107.0 3_556 3_556 3_556 no C6 H13 C7 69.9 3_556 3_556 3_556 no C4 H13 H6 69.6 2_545 2_545 2_545 no C4 H13 H3 58.9 2_545 2_545 2_545 no C4 H13 C2 36.8 2_545 2_545 2_545 no C4 H13 C7 66.5 2_545 2_545 2_545 no H6 H13 H3 101.0 3_656 3_656 3_656 no H6 H13 C2 49.4 3_656 3_656 3_656 no H6 H13 C7 71.8 3_656 3_656 3_656 no H3 H13 C2 94.8 3 3 3 no H3 H13 C7 123.3 3 3 3 no C2 H13 C7 37.2 2_545 2_545 2_545 no C13 H14 H13 33.8 . . . no C13 H14 H12 33.5 . . . no C13 H14 C9 39.7 . . . no C13 H14 H9 89.7 . . . no C13 H14 H9 127.8 . . . no C13 H14 C10 68.7 . . . no C13 H14 H3 124.2 . . . no C13 H14 C10 146.1 . . . no C13 H14 H6 90.8 . . . no C13 H14 H10 138.1 . . . no C13 H14 C8 28.9 . . . no C13 H14 C11 153.5 . . . no C13 H14 C4 114.7 . . . no C13 H14 N2 97.8 . . . no C13 H14 H7 147.2 . . . no C13 H14 H8 20.6 . . . no C13 H14 C3 110.0 . . . no C13 H14 H4 84.2 . . . no C13 H14 C1 78.5 . . . no C13 H14 H14 113.9 . . . no C13 H14 C5 127.1 . . . no C13 H14 H11 46.4 . . . no C13 H14 H4 119.9 . . . no C13 H14 C6 90.4 . . . no C13 H14 C9 145.4 . . . no H13 H14 H12 53.7 . . . no H13 H14 C9 64.2 . . . no H13 H14 H9 98.8 . . . no H13 H14 H9 161.2 . . . no H13 H14 C10 84.9 . . . no H13 H14 H3 101.3 . . . no H13 H14 C10 178.5 . . . no H13 H14 H6 98.3 . . . no H13 H14 H10 141.3 . . . no H13 H14 C8 58.8 . . . no H13 H14 C11 155.4 . . . no H13 H14 C4 83.6 . . . no H13 H14 N2 64.6 . . . no H13 H14 H7 114.0 . . . no H13 H14 H8 54.2 . . . no H13 H14 C3 86.4 . . . no H13 H14 H4 116.6 . . . no H13 H14 C1 47.2 . . . no H13 H14 H14 137.0 . . . no H13 H14 C5 107.0 . . . no H13 H14 H11 43.2 . . . no H13 H14 H4 106.9 . . . no H13 H14 C6 103.7 . . . no H13 H14 C9 163.7 . . . no H12 H14 C9 64.1 . . . no H12 H14 H9 116.3 . . . no H12 H14 H9 109.1 . . . no H12 H14 C10 94.1 . . . no H12 H14 H3 154.9 . . . no H12 H14 C10 125.2 . . . no H12 H14 H6 57.5 . . . no H12 H14 H10 104.7 . . . no H12 H14 C8 50.0 . . . no H12 H14 C11 121.2 . . . no H12 H14 C4 107.4 . . . no H12 H14 N2 100.9 . . . no H12 H14 H7 136.6 . . . no H12 H14 H8 35.7 . . . no H12 H14 C3 91.8 . . . no H12 H14 H4 66.3 . . . no H12 H14 C1 80.4 . . . no H12 H14 H14 120.6 . . . no H12 H14 C5 159.8 . . . no H12 H14 H11 29.3 . . . no H12 H14 H4 153.3 . . . no H12 H14 C6 57.0 . . . no H12 H14 C9 137.8 . . . no C9 H14 H9 52.5 . . . no C9 H14 H9 103.0 . . . no C9 H14 C10 30.3 . . . no C9 H14 H3 105.3 . . . no C9 H14 C10 116.6 . . . no C9 H14 H6 115.5 . . . no C9 H14 H10 141.2 . . . no C9 H14 C8 14.1 . . . no C9 H14 C11 138.9 . . . no C9 H14 C4 145.5 . . . no C9 H14 N2 124.1 . . . no C9 H14 H7 155.4 . . . no C9 H14 H8 28.5 . . . no C9 H14 C3 149.2 . . . no C9 H14 H4 73.4 . . . no C9 H14 C1 110.9 . . . no C9 H14 H14 75.6 . . . no C9 H14 C5 103.6 . . . no C9 H14 H11 85.5 . . . no C9 H14 H4 91.7 . . . no C9 H14 C6 109.0 . . . no C9 H14 C9 107.9 . . . no H9 H14 H9 81.8 . . . no H9 H14 C10 22.2 . . . no H9 H14 H3 60.1 . . . no H9 H14 C10 82.6 . . . no H9 H14 H6 149.7 . . . no H9 H14 H10 119.8 . . . no H9 H14 C8 66.4 . . . no H9 H14 C11 103.9 . . . no H9 H14 C4 127.1 . . . no H9 H14 N2 117.4 . . . no H9 H14 H7 106.3 . . . no H9 H14 H8 80.8 . . . no H9 H14 C3 148.6 . . . no H9 H14 H4 89.6 . . . no H9 H14 C1 124.9 . . . no H9 H14 H14 41.3 . . . no H9 H14 C5 55.7 . . . no H9 H14 H11 135.7 . . . no H9 H14 H4 42.6 . . . no H9 H14 C6 138.9 . . . no H9 H14 C9 66.3 . . . no H9 H14 C10 89.5 3_655 3_655 3_655 no H9 H14 H3 95.3 3_655 3_655 3_655 no H9 H14 C10 18.4 3_655 3_655 3_655 no H9 H14 H6 74.1 3_655 3_655 3_655 no H9 H14 H10 42.8 3_655 3_655 3_655 no H9 H14 C8 105.3 3_655 3_655 3_655 no H9 H14 C11 36.0 3_655 3_655 3_655 no H9 H14 C4 111.1 3_655 3_655 3_655 no H9 H14 N2 131.7 3_655 3_655 3_655 no H9 H14 H7 83.4 3_655 3_655 3_655 no H9 H14 H8 107.8 3_655 3_655 3_655 no H9 H14 C3 102.9 3_655 3_655 3_655 no H9 H14 H4 44.7 3_655 3_655 3_655 no H9 H14 C1 145.3 3_655 3_655 3_655 no H9 H14 H14 40.5 3_655 3_655 3_655 no H9 H14 C5 88.9 3_655 3_655 3_655 no H9 H14 H11 126.1 3_655 3_655 3_655 no H9 H14 H4 86.4 3_655 3_655 3_655 no H9 H14 C6 66.2 3_655 3_655 3_655 no H9 H14 C9 29.3 3_655 3_655 3_655 no C10 H14 H3 79.7 . . . no C10 H14 C10 96.4 . . . no C10 H14 H6 137.8 . . . no C10 H14 H10 132.0 . . . no C10 H14 C8 44.2 . . . no C10 H14 C11 119.6 . . . no C10 H14 C4 142.2 . . . no C10 H14 N2 125.6 . . . no C10 H14 H7 128.2 . . . no C10 H14 H8 58.5 . . . no C10 H14 C3 163.7 . . . no C10 H14 H4 80.5 . . . no C10 H14 C1 123.8 . . . no C10 H14 H14 52.2 . . . no C10 H14 C5 76.4 . . . no C10 H14 H11 115.1 . . . no C10 H14 H4 63.5 . . . no C10 H14 C6 128.0 . . . no C10 H14 C9 82.8 . . . no H3 H14 C10 79.8 3 3 3 no H3 H14 H6 139.2 3 3 3 no H3 H14 H10 97.2 3 3 3 no H3 H14 C8 118.5 3 3 3 no H3 H14 C11 82.2 3 3 3 no H3 H14 C4 67.5 3 3 3 no H3 H14 N2 65.0 3 3 3 no H3 H14 H7 50.2 3 3 3 no H3 H14 H8 131.0 3 3 3 no H3 H14 C3 88.4 3 3 3 no H3 H14 H4 135.1 3 3 3 no H3 H14 C1 82.9 3 3 3 no H3 H14 H14 74.6 3 3 3 no H3 H14 C5 7.2 3 3 3 no H3 H14 H11 134.2 3 3 3 no H3 H14 H4 18.4 3 3 3 no H3 H14 C6 143.8 3 3 3 no H3 H14 C9 66.0 3 3 3 no C10 H14 H6 80.2 3_655 3_655 3_655 no C10 H14 H10 37.2 3_655 3_655 3_655 no C10 H14 C8 121.6 3_655 3_655 3_655 no C10 H14 C11 23.5 3_655 3_655 3_655 no C10 H14 C4 95.9 3_655 3_655 3_655 no C10 H14 N2 115.1 3_655 3_655 3_655 no C10 H14 H7 65.9 3_655 3_655 3_655 no C10 H14 H8 125.8 3_655 3_655 3_655 no C10 H14 C3 92.6 3_655 3_655 3_655 no C10 H14 H4 62.9 3_655 3_655 3_655 no C10 H14 C1 132.2 3_655 3_655 3_655 no C10 H14 H14 44.2 3_655 3_655 3_655 no C10 H14 C5 74.2 3_655 3_655 3_655 no C10 H14 H11 135.3 3_655 3_655 3_655 no C10 H14 H4 74.5 3_655 3_655 3_655 no C10 H14 C6 74.9 3_655 3_655 3_655 no C10 H14 C9 17.9 3_655 3_655 3_655 no H6 H14 H10 48.4 3_656 3_656 3_656 no H6 H14 C8 102.3 3_656 3_656 3_656 no H6 H14 C11 66.0 3_656 3_656 3_656 no H6 H14 C4 79.6 3_656 3_656 3_656 no H6 H14 N2 92.5 3_656 3_656 3_656 no H6 H14 H7 89.1 3_656 3_656 3_656 no H6 H14 H8 89.3 3_656 3_656 3_656 no H6 H14 C3 57.3 3_656 3_656 3_656 no H6 H14 H4 60.4 3_656 3_656 3_656 no H6 H14 C1 84.7 3_656 3_656 3_656 no H6 H14 H14 112.6 3_656 3_656 3_656 no H6 H14 C5 139.8 3_656 3_656 3_656 no H6 H14 H11 55.1 3_656 3_656 3_656 no H6 H14 H4 149.2 3_656 3_656 3_656 no H6 H14 C6 10.9 3_656 3_656 3_656 no H6 H14 C9 98.0 3_656 3_656 3_656 no H10 H14 C8 136.2 3_655 3_655 3_655 no H10 H14 C11 17.7 3_655 3_655 3_655 no H10 H14 C4 72.5 3_655 3_655 3_655 no H10 H14 N2 93.9 3_655 3_655 3_655 no H10 H14 H7 56.5 3_655 3_655 3_655 no H10 H14 H8 129.1 3_655 3_655 3_655 no H10 H14 C3 60.3 3_655 3_655 3_655 no H10 H14 H4 68.3 3_655 3_655 3_655 no H10 H14 C1 102.9 3_655 3_655 3_655 no H10 H14 H14 80.6 3_655 3_655 3_655 no H10 H14 C5 94.8 3_655 3_655 3_655 no H10 H14 H11 101.1 3_655 3_655 3_655 no H10 H14 H4 101.4 3_655 3_655 3_655 no H10 H14 C6 47.8 3_655 3_655 3_655 no H10 H14 C9 53.8 3_655 3_655 3_655 no C8 H14 C11 140.4 . . . no C8 H14 C4 142.4 . . . no C8 H14 N2 122.9 . . . no C8 H14 H7 167.1 . . . no C8 H14 H8 14.4 . . . no C8 H14 C3 138.3 . . . no C8 H14 H4 68.4 . . . no C8 H14 C1 105.8 . . . no C8 H14 H14 85.1 . . . no C8 H14 C5 117.4 . . . no C8 H14 H11 72.7 . . . no C8 H14 H4 105.7 . . . no C8 H14 C6 96.9 . . . no C8 H14 C9 116.8 . . . no C11 H14 C4 75.2 3_655 3_655 3_655 no C11 H14 N2 96.0 3_655 3_655 3_655 no C11 H14 H7 50.2 3_655 3_655 3_655 no C11 H14 H8 138.9 3_655 3_655 3_655 no C11 H14 C3 69.2 3_655 3_655 3_655 no C11 H14 H4 73.4 3_655 3_655 3_655 no C11 H14 C1 110.2 3_655 3_655 3_655 no C11 H14 H14 67.5 3_655 3_655 3_655 no C11 H14 C5 78.8 3_655 3_655 3_655 no C11 H14 H11 118.5 3_655 3_655 3_655 no C11 H14 H4 84.2 3_655 3_655 3_655 no C11 H14 C6 64.4 3_655 3_655 3_655 no C11 H14 C9 37.6 3_655 3_655 3_655 no C4 H14 N2 21.5 2_545 2_545 2_545 no C4 H14 H7 33.4 2_545 2_545 2_545 no C4 H14 H8 134.4 2_545 2_545 2_545 no C4 H14 C3 22.3 2_545 2_545 2_545 no C4 H14 H4 136.4 2_545 2_545 2_545 no C4 H14 C1 36.6 2_545 2_545 2_545 no C4 H14 H14 129.5 2_545 2_545 2_545 no C4 H14 C5 72.9 2_545 2_545 2_545 no C4 H14 H11 78.6 2_545 2_545 2_545 no C4 H14 H4 85.8 2_545 2_545 2_545 no C4 H14 C6 89.6 2_545 2_545 2_545 no C4 H14 C9 99.8 2_545 2_545 2_545 no N2 H14 H7 49.5 2_545 2_545 2_545 no N2 H14 H8 118.4 2_545 2_545 2_545 no N2 H14 C3 38.1 2_545 2_545 2_545 no N2 H14 H4 152.9 2_545 2_545 2_545 no N2 H14 C1 20.9 2_545 2_545 2_545 no N2 H14 H14 138.2 2_545 2_545 2_545 no N2 H14 C5 71.8 2_545 2_545 2_545 no N2 H14 H11 72.1 2_545 2_545 2_545 no N2 H14 H4 82.8 2_545 2_545 2_545 no N2 H14 C6 103.4 2_545 2_545 2_545 no N2 H14 C9 115.0 2_545 2_545 2_545 no H7 H14 H8 167.7 2_545 2_545 2_545 no H7 H14 C3 44.9 2_545 2_545 2_545 no H7 H14 H4 123.4 2_545 2_545 2_545 no H7 H14 C1 68.8 2_545 2_545 2_545 no H7 H14 H14 96.2 2_545 2_545 2_545 no H7 H14 C5 52.3 2_545 2_545 2_545 no H7 H14 H11 110.1 2_545 2_545 2_545 no H7 H14 H4 64.8 2_545 2_545 2_545 no H7 H14 C6 95.3 2_545 2_545 2_545 no H7 H14 C9 66.7 2_545 2_545 2_545 no H8 H14 C3 125.3 . . . no H8 H14 H4 65.8 . . . no H8 H14 C1 98.9 . . . no H8 H14 H14 95.7 . . . no H8 H14 C5 130.8 . . . no H8 H14 H11 59.4 . . . no H8 H14 H4 119.7 . . . no H8 H14 C6 85.1 . . . no H8 H14 C9 125.6 . . . no C3 H14 H4 115.8 2_545 2_545 2_545 no C3 H14 C1 42.6 2_545 2_545 2_545 no C3 H14 H14 135.1 2_545 2_545 2_545 no C3 H14 C5 93.1 2_545 2_545 2_545 no C3 H14 H11 65.9 2_545 2_545 2_545 no C3 H14 H4 106.1 2_545 2_545 2_545 no C3 H14 C6 67.6 2_545 2_545 2_545 no C3 H14 C9 102.8 2_545 2_545 2_545 no H4 H14 C1 140.7 1_655 1_655 1_655 no H4 H14 H14 61.4 1_655 1_655 1_655 no H4 H14 C5 127.9 1_655 1_655 1_655 no H4 H14 H11 90.7 1_655 1_655 1_655 no H4 H14 H4 119.7 1_655 1_655 1_655 no H4 H14 C6 49.5 1_655 1_655 1_655 no H4 H14 C9 71.8 1_655 1_655 1_655 no C1 H14 H14 157.5 2_545 2_545 2_545 no C1 H14 C5 90.0 2_545 2_545 2_545 no C1 H14 H11 52.2 2_545 2_545 2_545 no C1 H14 H4 99.4 2_545 2_545 2_545 no C1 H14 C6 95.3 2_545 2_545 2_545 no C1 H14 C9 135.4 2_545 2_545 2_545 no H14 H14 C5 67.5 3_655 3_655 3_655 no H14 H14 H11 149.6 3_655 3_655 3_655 no H14 H14 H4 58.3 3_655 3_655 3_655 no H14 H14 C6 103.0 3_655 3_655 3_655 no H14 H14 C9 32.3 3_655 3_655 3_655 no C5 H14 H11 141.3 3 3 3 no C5 H14 H4 13.1 3 3 3 no C5 H14 C6 142.4 3 3 3 no C5 H14 C9 59.6 3 3 3 no H11 H14 H4 147.2 2_545 2_545 2_545 no H11 H14 C6 60.9 2_545 2_545 2_545 no H11 H14 C9 153.1 2_545 2_545 2_545 no H4 H14 C6 148.4 3 3 3 no H4 H14 C9 57.8 3 3 3 no C6 H14 C9 92.3 3_656 3_656 3_656 no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H1 2.4036 . 1_655 no O1 H2 2.8121 . 1_655 no O1 H10 2.9005 . 4 no O1 H8 2.9815 . 3_656 no O1 H11 3.1639 . 4 no O1 H13 3.2171 . 2 no O1 C3 3.272(3) . 1_655 no O1 H7 3.2848 . 4_554 no O1 C11 3.581(5) . 4 no O1 C5 3.655(3) . 1_655 no O1 C12 3.729(4) . 4 no O1 C6 3.793(4) . 4_554 no O1 C2 3.883(3) . 1_655 no O1 C8 3.900(4) . 3_656 no N1 H13 3.3194 . 2 no N2 H12 2.5832 . 3_656 no N2 H11 2.6933 . 4 no N2 H13 3.2166 . 2 no N2 C12 3.560(4) . 4 no N2 C13 3.615(4) . 3_656 no N2 C13 3.849(4) . 2 no C1 H13 2.9636 . 2 no C1 H11 3.2941 . 4 no C1 C13 3.761(5) . 2 no C2 H6 3.1491 . 4_454 no C2 C3 3.775(4) . 3_556 no C2 C2 3.905(5) . 3_556 no C3 H6 3.3133 . 4_454 no C4 H4 3.0764 . 3_556 no C4 H12 3.2928 . 3_656 no C4 C5 3.719(4) . 3_556 no C5 H6 3.0832 . 4_454 no C5 H9 3.2001 . 3 no C5 H7 3.2929 . 4_454 no C5 C6 3.675(5) . 4_454 no C5 C9 3.852(3) . 1_455 no C6 H10 2.9407 . 1_556 no C6 H3 3.1942 . 4 no C6 H4 3.1972 . 3_556 no C6 H12 3.2681 . 3_656 no C6 C12 3.743(4) . 4_455 no C6 C11 3.884(5) . 4_455 no C6 C11 3.908(5) . 1_556 no C6 C8 3.917(4) . 3_556 no C8 H5 3.0484 . 3_556 no C8 H2 3.0702 . 1_655 no C9 H2 3.2366 . 1_655 no C9 C11 3.788(4) . 3 no C9 C10 3.855(4) . 3 no C10 H14 3.0447 . 3_655 no C10 C10 3.599(5) . 3 no C10 C11 3.806(4) . 3 no C11 H7 2.9802 . 4_554 no C11 H13 3.1993 . 3 no C11 C13 3.827(4) . 3 no C12 H7 2.8358 . 4_554 no C13 H11 3.2269 . 2_545 no C13 H6 3.2772 . 3_656 no C13 H9 3.3163 . 3_655 no H1 H8 2.7492 . 3_556 no H3 H6 2.7331 . 4_454 no H3 H9 2.8035 . 3 no H3 H7 2.8542 . 4_454 no H4 H9 2.6435 . 3 no H4 H5 2.9281 . 3_556 no H5 H10 2.5806 . 1_556 no H5 H8 2.8300 . 3_556 no H5 H13 2.8472 . 3_556 no H6 H12 2.6013 . 3_656 no H6 H10 2.6032 . 1_556 no H9 H14 2.5539 . 3_655 no H10 H13 2.7925 . 3 no H11 H12 2.4920 . 2 no H11 H13 2.8963 . 2 no H1 O1 2.4036 . 1_455 no H2 O1 2.8121 . 1_455 no H3 N1 2.7698 . . no H4 N1 2.6836 . . no H6 N2 2.4961 . . no H8 N1 2.5873 . . no H10 O1 2.9005 . 4_454 no H11 N1 2.5847 . . no H11 N2 2.6933 . 4_454 no H12 N2 2.5832 . 3_656 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ data_7 _database_code_CSD 200190 _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 7.126(6) _cell_length_b 7.635(1) _cell_length_c 11.337(2) _cell_angle_alpha 102.33(1) _cell_angle_beta 103.28(5) _cell_angle_gamma 96.74(5) _cell_volume 577.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.4 _cell_measurement_theta_max 13.4 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description square _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.17 _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 245.24 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H11 N3 O3 ' _chemical_formula_moiety 'C12 H11 N3 O3 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 256.00 _exptl_absorpt_coefficient_mu '0.104 mm-1' _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device CAD4 _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count '7200 s' _diffrn_standards_decay_% -2.99 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 -1 4 3 1 -4 _diffrn_reflns_number 5276 _reflns_number_total 5071 _reflns_number_gt 984 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.04110 _diffrn_reflns_av_sigmaI/netI 0.172 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.1 _diffrn_reflns_theta_max 35 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.02904 _diffrn_orient_matrix_UB_12 -0.02858 _diffrn_orient_matrix_UB_13 0.08371 _diffrn_orient_matrix_UB_21 0.03861 _diffrn_orient_matrix_UB_22 0.13302 _diffrn_orient_matrix_UB_23 0.04168 _diffrn_orient_matrix_UB_31 -0.13825 _diffrn_orient_matrix_UB_32 0.00589 _diffrn_orient_matrix_UB_33 0.00321 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 24 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 22 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 6 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 6 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) -0.0400(3) 0.2235(3) 0.0350(2) 0.0626(8) 1.000 . Uani d ? O(2) -0.0892(4) -0.3001(3) -0.4267(2) 0.0768(9) 1.000 . Uani d ? O(3) -0.3262(4) -0.2030(4) -0.5355(2) 0.0999(10) 1.000 . Uani d ? N(1) 0.2162(3) 0.2203(3) -0.0512(2) 0.0408(8) 1.000 . Uani d ? N(2) 0.2632(4) 0.2759(3) 0.1700(2) 0.0505(9) 1.000 . Uani d ? N(3) -0.1812(5) -0.1795(4) -0.4471(3) 0.0616(11) 1.000 . Uani d ? C(1) 0.1403(5) 0.2407(4) 0.0532(3) 0.0474(11) 1.000 . Uani d ? C(2) 0.4150(4) 0.2294(4) -0.0389(3) 0.0431(10) 1.000 . Uani d ? C(3) 0.5326(4) 0.2591(4) 0.0771(3) 0.0494(10) 1.000 . Uani d ? C(4) 0.4546(5) 0.2859(4) 0.1808(3) 0.0485(11) 1.000 . Uani d ? C(5) 0.4896(4) 0.2100(4) -0.1528(3) 0.0551(11) 1.000 . Uani d ? C(6) 0.5836(5) 0.3286(5) 0.3112(3) 0.0670(12) 1.000 . Uani d ? C(7) 0.0801(4) 0.1938(4) -0.1714(3) 0.0420(10) 1.000 . Uani d ? C(8) 0.0183(4) 0.0210(4) -0.2487(3) 0.0421(10) 1.000 . Uani d ? C(9) -0.1148(4) 0.0029(5) -0.3617(3) 0.0469(10) 1.000 . Uani d ? C(10) -0.1890(5) 0.1474(5) -0.3984(3) 0.0616(12) 1.000 . Uani d ? C(11) -0.1252(5) 0.3176(5) -0.3205(3) 0.0608(12) 1.000 . Uani d ? C(12) 0.0105(5) 0.3418(4) -0.2058(3) 0.0537(11) 1.000 . Uani d ? H(1) 0.6892 0.2639 0.0905 0.076 1.000 . Uiso c ? H(2) 0.5036 0.3377 -0.1778 0.076 1.000 . Uiso c ? H(3) 0.3864 0.1079 -0.2287 0.076 1.000 . Uiso c ? H(4) 0.6295 0.1662 -0.1342 0.076 1.000 . Uiso c ? H(5) 0.4971 0.2979 0.3727 0.076 1.000 . Uiso c ? H(6) 0.6480 0.4711 0.3395 0.076 1.000 . Uiso c ? H(7) 0.6973 0.2470 0.3128 0.076 1.000 . Uiso c ? H(8) 0.0704 -0.0959 -0.2224 0.076 1.000 . Uiso c ? H(9) -0.2943 0.1243 -0.4865 0.076 1.000 . Uiso c ? H(10) -0.1789 0.4330 -0.3483 0.076 1.000 . Uiso c ? H(11) 0.0603 0.4766 -0.1434 0.076 1.000 . Uiso c ? 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 O(1) 0.0211(12) 0.095(2) 0.076(2) 0.0139(11) 0.0220(10) 0.0177(13) O(2) 0.082(2) 0.068(2) 0.076(2) 0.015(2) 0.020(1) 0.008(1) O(3) 0.070(2) 0.119(2) 0.079(2) 0.011(2) -0.019(2) 0.003(2) N(1) 0.024(1) 0.049(2) 0.049(2) 0.0042(11) 0.0130(13) 0.0075(12) N(2) 0.034(2) 0.060(2) 0.057(2) 0.0052(13) 0.016(1) 0.009(1) N(3) 0.055(2) 0.070(2) 0.058(2) 0.007(2) 0.014(2) 0.016(2) C(1) 0.041(2) 0.053(2) 0.050(2) 0.013(2) 0.018(2) 0.007(2) C(2) 0.031(2) 0.044(2) 0.056(2) 0.008(2) 0.014(2) 0.012(2) C(3) 0.028(2) 0.063(2) 0.055(2) 0.006(2) 0.013(2) 0.009(2) C(4) 0.048(2) 0.044(2) 0.052(2) 0.005(2) 0.015(2) 0.009(2) C(5) 0.035(2) 0.078(2) 0.063(2) 0.015(2) 0.027(2) 0.022(2) C(6) 0.047(2) 0.090(3) 0.056(2) 0.013(2) 0.006(2) 0.009(2) C(7) 0.027(2) 0.055(2) 0.054(2) 0.012(2) 0.018(2) 0.023(2) C(8) 0.031(2) 0.050(2) 0.049(2) 0.011(2) 0.015(2) 0.014(2) C(9) 0.037(2) 0.057(2) 0.045(2) 0.002(2) 0.011(2) 0.012(2) C(10) 0.052(2) 0.080(3) 0.060(2) 0.020(2) 0.015(2) 0.029(2) C(11) 0.053(2) 0.070(3) 0.076(3) 0.027(2) 0.020(2) 0.039(2) C(12) 0.045(2) 0.052(2) 0.070(2) 0.006(2) 0.024(2) 0.019(2) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 984 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0570 _refine_ls_wR_factor_all 0.0560 _refine_ls_wR_factor_ref 0.0560 _refine_ls_goodness_of_fit_all 2.727 _refine_ls_goodness_of_fit_ref 2.730 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.25 _refine_diff_density_max 0.17 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 O1 3.479(7) . . ? O1 N1 2.261(5) . . ? O1 N1 3.530(5) . . ? O1 N2 2.278(6) . . ? O1 C1 1.240(5) . . ? O1 C1 3.410(6) . . ? O1 C2 3.528(6) . . ? O1 C2 3.788(7) . . ? O1 C3 3.222(6) . . ? O1 C4 3.461(7) . . ? O1 C5 3.511(6) . . ? O1 C7 2.645(6) . . ? O1 C8 3.398(6) . . ? O1 C8 3.347(6) . . ? O1 C12 3.135(6) . . ? O1 C12 3.423(6) . . ? O1 H1 2.20 . . no O1 H4 2.60 . . no O1 H8 3.68 . . no O1 H8 2.56 . . no O1 H11 3.22 . . no O1 H11 2.39 . . no O2 O2 3.663(9) . . ? O2 O3 2.156(6) . . ? O2 N2 3.394(6) . . ? O2 N3 1.222(5) . . ? O2 C6 3.738(7) . . ? O2 C6 3.589(7) . . ? O2 C8 2.721(6) . . ? O2 C9 2.315(7) . . ? O2 C10 3.534(8) . . ? O2 C10 3.388(7) . . ? O2 C11 3.392(7) . . ? O2 C11 3.531(7) . . ? O2 H5 3.11 . . no O2 H6 2.93 . . no O2 H6 3.56 . . no O2 H7 2.74 . . no O2 H8 2.43 . . no O2 H9 3.34 . . no O2 H10 2.47 . . no O2 H10 3.58 . . no O3 N3 1.228(5) . . ? O3 C5 3.444(7) . . ? O3 C6 3.677(8) . . ? O3 C6 3.538(7) . . ? O3 C8 3.535(7) . . ? O3 C9 2.319(7) . . ? O3 C10 2.728(8) . . ? O3 C10 3.460(7) . . ? O3 C11 3.791(8) . . ? O3 H2 3.10 . . no O3 H3 2.87 . . no O3 H5 2.61 . . no O3 H5 3.71 . . no O3 H6 2.55 . . no O3 H9 2.41 . . no O3 H9 2.89 . . no O3 H10 3.56 . . no N1 N2 2.390(5) . . ? N1 C1 1.398(6) . . ? N1 C2 1.383(5) . . ? N1 C3 2.332(6) . . ? N1 C4 2.691(6) . . ? N1 C5 2.481(6) . . ? N1 C7 1.438(5) . . ? N1 C8 2.431(6) . . ? N1 C9 3.672(7) . . ? N1 C11 3.711(7) . . ? N1 C12 2.432(7) . . ? N1 H1 3.33 . . no N1 H1 3.79 . . no N1 H2 2.92 . . no N1 H2 3.80 . . no N1 H3 2.62 . . no N1 H4 3.33 . . no N1 H8 2.68 . . no N1 H11 2.65 . . no N2 N3 3.533(6) . . ? N2 C1 1.362(6) . . ? N2 C2 2.795(6) . . ? N2 C3 2.396(7) . . ? N2 C4 1.332(6) . . ? N2 C6 2.401(7) . . ? N2 C7 3.678(6) . . ? N2 C8 3.252(6) . . ? N2 C9 3.588(6) . . ? N2 C11 3.569(7) . . ? N2 C12 3.700(7) . . ? N2 H1 3.36 . . no N2 H2 3.19 . . no N2 H4 3.51 . . no N2 H5 2.47 . . no N2 H6 2.97 . . no N2 H7 3.20 . . no N2 H8 2.85 . . no N2 H10 2.89 . . no N2 H11 3.15 . . no N3 C6 3.730(8) . . ? N3 C7 3.693(7) . . ? N3 C8 2.445(7) . . ? N3 C9 1.470(6) . . ? N3 C9 3.693(6) . . ? N3 C10 2.449(9) . . ? N3 C10 3.499(7) . . ? N3 C11 3.698(8) . . ? N3 H5 2.70 . . no N3 H6 3.10 . . no N3 H7 3.58 . . no N3 H8 2.66 . . no N3 H9 2.64 . . no N3 H9 3.73 . . no N3 H9 3.63 . . no N3 H10 3.38 . . no C1 C1 3.773(10) . . ? C1 C2 2.422(7) . . ? C1 C3 2.730(7) . . ? C1 C4 2.312(8) . . ? C1 C5 3.778(7) . . ? C1 C6 3.661(8) . . ? C1 C7 2.422(7) . . ? C1 C8 3.335(7) . . ? C1 C8 3.563(7) . . ? C1 C12 3.157(7) . . ? C1 C12 3.690(7) . . ? C1 H1 3.36 . . no C1 H2 3.65 . . no C1 H4 3.68 . . no C1 H8 3.49 . . no C1 H8 3.00 . . no C1 H10 3.65 . . no C1 H11 3.15 . . no C1 H11 2.86 . . no C2 C3 1.343(6) . . ? C2 C3 3.734(7) . . ? C2 C4 2.379(7) . . ? C2 C5 1.491(6) . . ? C2 C6 3.753(7) . . ? C2 C7 2.460(7) . . ? C2 C8 3.228(7) . . ? C2 C12 3.376(8) . . ? C2 H1 2.11 . . no C2 H1 3.64 . . no C2 H2 2.11 . . no C2 H2 3.57 . . no C2 H3 2.11 . . no C2 H4 2.11 . . no C2 H8 3.25 . . no C2 H11 3.47 . . no C3 C4 1.399(6) . . ? C3 C5 2.493(7) . . ? C3 C6 2.524(7) . . ? C3 C7 3.665(7) . . ? C3 H1 1.09 . . no C3 H2 3.04 . . no C3 H2 3.11 . . no C3 H3 3.28 . . no C3 H3 3.62 . . no C3 H4 2.62 . . no C3 H4 3.56 . . no C3 H5 3.37 . . no C3 H6 2.94 . . no C3 H7 2.69 . . no C3 H8 3.44 . . no C3 H11 3.17 . . no C4 C5 3.773(7) . . ? C4 C6 1.496(6) . . ? C4 H1 2.16 . . no C4 H2 2.86 . . no C4 H3 3.44 . . no C4 H4 3.34 . . no C4 H5 2.11 . . no C4 H6 2.11 . . no C4 H7 2.11 . . no C4 H10 3.61 . . no C5 C7 2.863(7) . . ? C5 C8 3.325(7) . . ? C5 C11 3.789(7) . . ? C5 C12 3.627(7) . . ? C5 H1 2.72 . . no C5 H2 1.07 . . no C5 H3 1.09 . . no C5 H4 1.08 . . no C5 H6 3.63 . . no C5 H7 3.51 . . no C5 H8 3.39 . . no C6 H1 2.74 . . no C6 H2 3.28 . . no C6 H3 3.31 . . no C6 H5 1.08 . . no C6 H6 1.08 . . no C6 H7 1.08 . . no C6 H8 3.41 . . no C6 H9 3.06 . . no C6 H10 3.64 . . no C6 H10 3.71 . . no C7 C8 1.377(6) . . ? C7 C9 2.349(7) . . ? C7 C10 2.759(7) . . ? C7 C11 2.400(7) . . ? C7 C12 1.381(6) . . ? C7 H2 3.11 . . no C7 H3 2.53 . . no C7 H4 3.32 . . no C7 H8 2.15 . . no C7 H10 3.38 . . no C7 H11 2.14 . . no C8 C9 1.377(6) . . ? C8 C10 2.424(7) . . ? C8 C11 2.789(7) . . ? C8 C12 2.403(7) . . ? C8 H1 3.65 . . no C8 H2 3.79 . . no C8 H3 2.57 . . no C8 H4 3.51 . . no C8 H7 3.14 . . no C8 H8 1.08 . . no C8 H9 3.38 . . no C8 H11 3.38 . . no C9 C10 1.379(7) . . ? C9 C11 2.361(8) . . ? C9 C12 2.719(7) . . ? C9 H3 3.47 . . no C9 H4 3.58 . . no C9 H5 3.31 . . no C9 H7 3.72 . . no C9 H8 2.14 . . no C9 H9 2.12 . . no C9 H10 3.34 . . no C10 C11 1.365(7) . . ? C10 C12 2.384(8) . . ? C10 H4 3.51 . . no C10 H5 3.50 . . no C10 H7 3.46 . . no C10 H8 3.40 . . no C10 H9 1.07 . . no C10 H9 3.80 . . no C10 H10 2.12 . . no C10 H11 3.36 . . no C11 C12 1.391(7) . . ? C11 H2 3.40 . . no C11 H4 3.33 . . no C11 H6 3.66 . . no C11 H9 2.13 . . no C11 H10 1.08 . . no C11 H11 2.15 . . no C12 H1 3.30 . . no C12 H2 3.46 . . no C12 H2 3.70 . . no C12 H3 3.42 . . no C12 H4 3.23 . . no C12 H6 3.47 . . no C12 H8 3.39 . . no C12 H9 3.36 . . no C12 H10 2.15 . . no C12 H11 1.08 . . no H1 H2 3.22 . . no H1 H2 3.53 . . no H1 H3 3.63 . . no H1 H3 3.57 . . no H1 H4 2.42 . . no H1 H5 3.73 . . no H1 H6 3.02 . . no H1 H7 2.54 . . no H1 H8 2.64 . . no H1 H11 2.38 . . no H2 H3 1.76 . . no H2 H4 1.76 . . no H2 H6 2.70 . . no H2 H10 3.41 . . no H2 H11 3.53 . . no H3 H4 1.76 . . no H3 H5 3.47 . . no H3 H6 3.71 . . no H3 H7 2.62 . . no H3 H8 2.61 . . no H3 H9 3.21 . . no H4 H7 3.59 . . no H4 H11 3.69 . . no H4 H11 3.74 . . no H5 H5 3.74 . . no H5 H6 1.76 . . no H5 H6 3.79 . . no H5 H7 1.76 . . no H5 H9 2.61 . . no H5 H10 3.24 . . no H5 H10 3.33 . . no H6 H7 1.76 . . no H6 H9 3.63 . . no H6 H10 3.52 . . no H6 H10 3.56 . . no H6 H10 3.74 . . no H6 H11 3.43 . . no H7 H8 2.42 . . no H7 H9 2.63 . . no H7 H10 3.66 . . no H7 H11 3.68 . . no H8 H10 3.64 . . no H8 H11 3.56 . . no H9 H9 3.21 . . no H9 H10 2.46 . . no H10 H11 2.48 . . no H11 H11 3.51 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 O1 N1 72.4(2) 2 2 2 ? O1 O1 N1 37.62(10) 2 2 2 ? O1 O1 N2 83.7(2) 2 2 2 ? O1 O1 C1 76.5(3) 2 2 2 ? O1 O1 C1 20.71(9) 2 2 2 ? O1 O1 C2 72.20(13) 2 2 2 ? O1 O1 C2 109.8(2) 2 2 2 ? O1 O1 C3 113.7(2) 2 2 2 ? O1 O1 C4 79.6(2) 2 2 2 ? O1 O1 C5 104.7(2) 2 2 2 ? O1 O1 C7 76.2(2) 2 2 2 ? O1 O1 C8 58.23(12) 2 2 2 ? O1 O1 C8 59.66(13) 2 2 2 ? O1 O1 C12 100.8(2) 2 2 2 ? O1 O1 C12 159.0(2) 2 2 2 ? O1 O1 H1 116.1 2 2 2 no O1 O1 H4 95.7 2 2 2 no O1 O1 H8 41.8 2 2 2 no O1 O1 H8 73.3 2 2 2 no O1 O1 H11 117.6 2 2 2 no O1 O1 H11 163.5 2 2 2 no N1 O1 N1 110.0(2) . . . ? N1 O1 N2 63.5(2) . . . ? N1 O1 C1 33.1(3) . . . ? N1 O1 C1 89.8(2) . . . ? N1 O1 C2 11.24(13) . . . ? N1 O1 C2 142.7(2) . . . ? N1 O1 C3 161.9(2) . . . ? N1 O1 C4 51.0(2) . . . ? N1 O1 C5 119.6(2) . . . ? N1 O1 C7 32.91(13) . . . ? N1 O1 C8 45.6(1) . . . ? N1 O1 C8 113.3(2) . . . ? N1 O1 C12 50.5(2) . . . ? N1 O1 C12 107.8(2) . . . ? N1 O1 H1 167.4 . . . no N1 O1 H4 111.5 . . . no N1 O1 H8 46.3 . . . no N1 O1 H8 125.6 . . . no N1 O1 H11 54.5 . . . no N1 O1 H11 112.5 . . . no N1 O1 N2 100.2(2) 2 2 2 ? N1 O1 C1 107.8(3) 2 2 2 ? N1 O1 C1 23.15(10) 2 2 2 ? N1 O1 C2 109.1(1) 2 2 2 ? N1 O1 C2 79.89(12) 2 2 2 ? N1 O1 C3 77.7(1) 2 2 2 ? N1 O1 C4 103.1(1) 2 2 2 ? N1 O1 C5 86.25(13) 2 2 2 ? N1 O1 C7 107.6(2) 2 2 2 ? N1 O1 C8 85.94(13) 2 2 2 ? N1 O1 C8 41.28(11) 2 2 2 ? N1 O1 C12 126.3(2) 2 2 2 ? N1 O1 C12 136.5(2) 2 2 2 ? N1 O1 H1 79.0 2 2 2 no N1 O1 H4 82.1 2 2 2 no N1 O1 H8 73.0 2 2 2 no N1 O1 H8 49.0 2 2 2 no N1 O1 H11 145.9 2 2 2 no N1 O1 H11 134.4 2 2 2 no N2 O1 C1 30.4(3) . . . ? N2 O1 C1 101.6(2) . . . ? N2 O1 C2 52.3(2) . . . ? N2 O1 C2 152.4(2) . . . ? N2 O1 C3 132.5(2) . . . ? N2 O1 C4 12.6(1) . . . ? N2 O1 C5 171.5(2) . . . ? N2 O1 C7 96.4(2) . . . ? N2 O1 C8 105.3(2) . . . ? N2 O1 C8 67.6(2) . . . ? N2 O1 C12 107.3(2) . . . ? N2 O1 C12 78.1(2) . . . ? N2 O1 H1 124.8 . . . no N2 O1 H4 175.0 . . . no N2 O1 H8 96.5 . . . no N2 O1 H8 71.9 . . . no N2 O1 H11 97.9 . . . no N2 O1 H11 84.8 . . . no C1 O1 C1 97.2(3) . . . ? C1 O1 C2 22.0(3) . . . ? C1 O1 C2 171.9(3) . . . ? C1 O1 C3 161.8(3) . . . ? C1 O1 C4 17.9(3) . . . ? C1 O1 C5 151.9(3) . . . ? C1 O1 C7 66.0(3) . . . ? C1 O1 C8 76.5(3) . . . ? C1 O1 C8 89.7(3) . . . ? C1 O1 C12 79.6(3) . . . ? C1 O1 C12 92.4(3) . . . ? C1 O1 H1 154.1 . . . no C1 O1 H4 144.7 . . . no C1 O1 H8 71.4 . . . no C1 O1 H8 98.2 . . . no C1 O1 H11 75.7 . . . no C1 O1 H11 99.0 . . . no C1 O1 C2 91.5(2) 2 2 2 ? C1 O1 C2 89.2(2) 2 2 2 ? C1 O1 C3 93.7(2) 2 2 2 ? C1 O1 C4 99.4(2) 2 2 2 ? C1 O1 C5 86.5(2) 2 2 2 ? C1 O1 C7 84.5(2) 2 2 2 ? C1 O1 C8 63.11(13) 2 2 2 ? C1 O1 C8 59.13(13) 2 2 2 ? C1 O1 C12 104.9(2) 2 2 2 ? C1 O1 C12 159.6(2) 2 2 2 ? C1 O1 H1 97.0 2 2 2 no C1 O1 H4 78.7 2 2 2 no C1 O1 H8 49.9 2 2 2 no C1 O1 H8 69.8 2 2 2 no C1 O1 H11 124.2 2 2 2 no C1 O1 H11 157.1 2 2 2 no C2 O1 C2 153.8(2) . . . ? C2 O1 C3 171.6(2) . . . ? C2 O1 C4 39.79(12) . . . ? C2 O1 C5 130.8(2) . . . ? C2 O1 C7 44.1(1) . . . ? C2 O1 C8 55.52(13) . . . ? C2 O1 C8 104.9(1) . . . ? C2 O1 C12 60.5(1) . . . ? C2 O1 C12 103.8(2) . . . ? C2 O1 H1 171.5 . . . no C2 O1 H4 122.7 . . . no C2 O1 H8 53.5 . . . no C2 O1 H8 116.1 . . . no C2 O1 H11 61.8 . . . no C2 O1 H11 109.4 . . . no C2 O1 C3 20.08(11) 1_455 1_455 1_455 ? C2 O1 C4 164.5(2) 1_455 1_455 1_455 ? C2 O1 C5 23.18(10) 1_455 1_455 1_455 ? C2 O1 C7 110.0(2) 1_455 1_455 1_455 ? C2 O1 C8 102.2(1) 1_455 1_455 1_455 ? C2 O1 C8 97.9(1) 1_455 1_455 1_455 ? C2 O1 C12 94.0(2) 1_455 1_455 1_455 ? C2 O1 C12 83.1(1) 1_455 1_455 1_455 ? C2 O1 H1 27.7 1_455 1_455 1_455 no C2 O1 H4 32.2 1_455 1_455 1_455 no C2 O1 H8 109.7 1_455 1_455 1_455 no C2 O1 H8 88.6 1_455 1_455 1_455 no C2 O1 H11 96.7 1_455 1_455 1_455 no C2 O1 H11 76.3 1_455 1_455 1_455 no C3 O1 C4 145.0(2) 1_455 1_455 1_455 ? C3 O1 C5 43.19(13) 1_455 1_455 1_455 ? C3 O1 C7 129.9(2) 1_455 1_455 1_455 ? C3 O1 C8 121.6(2) 1_455 1_455 1_455 ? C3 O1 C8 83.4(2) 1_455 1_455 1_455 ? C3 O1 C12 111.6(2) 1_455 1_455 1_455 ? C3 O1 C12 72.9(2) 1_455 1_455 1_455 ? C3 O1 H1 7.8 1_455 1_455 1_455 no C3 O1 H4 52.2 1_455 1_455 1_455 no C3 O1 H8 126.5 1_455 1_455 1_455 no C3 O1 H8 72.0 1_455 1_455 1_455 no C3 O1 H11 109.9 1_455 1_455 1_455 no C3 O1 H11 66.8 1_455 1_455 1_455 no C4 O1 C5 168.5(2) . . . ? C4 O1 C7 83.9(2) . . . ? C4 O1 C8 93.2(2) . . . ? C4 O1 C8 75.9(1) . . . ? C4 O1 C12 96.2(2) . . . ? C4 O1 C12 84.6(2) . . . ? C4 O1 H1 137.2 . . . no C4 O1 H4 162.5 . . . no C4 O1 H8 85.6 . . . no C4 O1 H8 82.3 . . . no C4 O1 H11 89.2 . . . no C4 O1 H11 91.4 . . . no C5 O1 C7 86.8(2) 1_455 1_455 1_455 ? C5 O1 C8 80.5(1) 1_455 1_455 1_455 ? C5 O1 C8 115.6(2) 1_455 1_455 1_455 ? C5 O1 C12 72.6(2) 1_455 1_455 1_455 ? C5 O1 C12 93.4(2) 1_455 1_455 1_455 ? C5 O1 H1 50.7 1_455 1_455 1_455 no C5 O1 H4 10.8 1_455 1_455 1_455 no C5 O1 H8 90.7 1_455 1_455 1_455 no C5 O1 H8 109.1 1_455 1_455 1_455 no C5 O1 H11 79.2 1_455 1_455 1_455 no C5 O1 H11 86.8 1_455 1_455 1_455 no C7 O1 C8 22.17(12) . . . ? C7 O1 C8 133.8(2) . . . ? C7 O1 C12 25.91(13) . . . ? C7 O1 C12 115.8(2) . . . ? C7 O1 H1 137.0 . . . no C7 O1 H4 78.7 . . . no C7 O1 H8 35.2 . . . no C7 O1 H8 148.3 . . . no C7 O1 H11 41.4 . . . no C7 O1 H11 116.9 . . . no C8 O1 C8 117.90(13) . . . ? C8 O1 C12 42.92(13) . . . ? C8 O1 C12 137.0(2) . . . ? C8 O1 H1 129.3 . . . no C8 O1 H4 70.3 . . . no C8 O1 H8 16.9 . . . no C8 O1 H8 131.3 . . . no C8 O1 H11 61.4 . . . no C8 O1 H11 136.9 . . . no C8 O1 C12 159.7(2) 2 2 2 ? C8 O1 C12 103.2(2) 2 2 2 ? C8 O1 H1 79.3 2 2 2 no C8 O1 H4 116.4 2 2 2 no C8 O1 H8 101.3 2 2 2 no C8 O1 H8 14.5 2 2 2 no C8 O1 H11 165.2 2 2 2 no C8 O1 H11 104.8 2 2 2 no C12 O1 C12 94.5(2) . . . ? C12 O1 H1 117.2 . . . no C12 O1 H4 67.9 . . . no C12 O1 H8 59.0 . . . no C12 O1 H8 174.1 . . . no C12 O1 H11 19.6 . . . no C12 O1 H11 93.9 . . . no C12 O1 H1 67.9 2_565 2_565 2_565 no C12 O1 H4 103.4 2_565 2_565 2_565 no C12 O1 H8 150.4 2_565 2_565 2_565 no C12 O1 H8 91.1 2_565 2_565 2_565 no C12 O1 H11 75.6 2_565 2_565 2_565 no C12 O1 H11 6.8 2_565 2_565 2_565 no H1 O1 H4 59.9 1_455 1_455 1_455 no H1 O1 H8 133.6 1_455 1_455 1_455 no H1 O1 H8 66.9 1_455 1_455 1_455 no H1 O1 H11 113.1 1_455 1_455 1_455 no H1 O1 H11 62.1 1_455 1_455 1_455 no H4 O1 H8 79.9 1_455 1_455 1_455 no H4 O1 H8 112.7 1_455 1_455 1_455 no H4 O1 H11 77.9 1_455 1_455 1_455 no H4 O1 H11 96.8 1_455 1_455 1_455 no H8 O1 H8 115.1 . . . no H8 O1 H11 76.4 . . . no H8 O1 H11 152.1 . . . no H8 O1 H11 164.9 2 2 2 no H8 O1 H11 91.8 2 2 2 no H11 O1 H11 75.8 . . . no O2 O2 O3 119.6(2) 2_544 2_544 2_544 ? O2 O2 N2 123.2(2) 2_544 2_544 2_544 ? O2 O2 N3 144.3(4) 2_544 2_544 2_544 ? O2 O2 C6 58.0(1) 2_544 2_544 2_544 ? O2 O2 C6 62.1(2) 2_544 2_544 2_544 ? O2 O2 C8 144.0(2) 2_544 2_544 2_544 ? O2 O2 C9 158.9(3) 2_544 2_544 2_544 ? O2 O2 C10 153.4(2) 2_544 2_544 2_544 ? O2 O2 C10 74.8(2) 2_544 2_544 2_544 ? O2 O2 C11 59.9(2) 2_544 2_544 2_544 ? O2 O2 C11 56.2(1) 2_544 2_544 2_544 ? O2 O2 H5 126.0 2_544 2_544 2_544 no O2 O2 H6 64.2 2_544 2_544 2_544 no O2 O2 H6 47.8 2_544 2_544 2_544 no O2 O2 H7 73.9 2_544 2_544 2_544 no O2 O2 H8 125.4 2_544 2_544 2_544 no O2 O2 H9 76.0 2_544 2_544 2_544 no O2 O2 H10 68.2 2_544 2_544 2_544 no O2 O2 H10 39.8 2_544 2_544 2_544 no O3 O2 N2 96.7(2) . . . ? O3 O2 N3 28.4(3) . . . ? O3 O2 C6 67.7(2) . . . ? O3 O2 C6 154.0(2) . . . ? O3 O2 C8 92.2(2) . . . ? O3 O2 C9 62.4(2) . . . ? O3 O2 C10 50.5(2) . . . ? O3 O2 C10 86.6(2) . . . ? O3 O2 C11 126.4(2) . . . ? O3 O2 C11 86.7(2) . . . ? O3 O2 H5 56.0 . . . no O3 O2 H6 57.9 . . . no O3 O2 H6 161.0 . . . no O3 O2 H7 147.5 . . . no O3 O2 H8 114.2 . . . no O3 O2 H9 101.8 . . . no O3 O2 H10 116.7 . . . no O3 O2 H10 101.3 . . . no N2 O2 N3 86.3(3) 2 2 2 ? N2 O2 C6 108.6(2) 2 2 2 ? N2 O2 C6 103.1(2) 2 2 2 ? N2 O2 C8 63.1(1) 2 2 2 ? N2 O2 C9 75.2(2) 2 2 2 ? N2 O2 C10 83.3(1) 2 2 2 ? N2 O2 C10 155.0(2) 2 2 2 ? N2 O2 C11 63.5(1) 2 2 2 ? N2 O2 C11 176.0(2) 2 2 2 ? N2 O2 H5 44.4 2 2 2 no N2 O2 H6 115.3 2 2 2 no N2 O2 H6 102.3 2 2 2 no N2 O2 H7 98.9 2 2 2 no N2 O2 H8 55.7 2 2 2 no N2 O2 H9 140.6 2 2 2 no N2 O2 H10 56.4 2 2 2 no N2 O2 H10 160.6 2 2 2 no N3 O2 C6 96.1(3) . . . ? N3 O2 C6 135.9(4) . . . ? N3 O2 C8 63.9(3) . . . ? N3 O2 C9 34.0(3) . . . ? N3 O2 C10 22.4(3) . . . ? N3 O2 C10 85.0(3) . . . ? N3 O2 C11 140.7(4) . . . ? N3 O2 C11 95.7(3) . . . ? N3 O2 H5 59.8 . . . no N3 O2 H6 86.2 . . . no N3 O2 H6 153.0 . . . no N3 O2 H7 125.0 . . . no N3 O2 H8 86.5 . . . no N3 O2 H9 93.7 . . . no N3 O2 H10 129.7 . . . no N3 O2 H10 113.0 . . . no C6 O2 C6 120.1(2) 1_444 1_444 1_444 ? C6 O2 C8 157.9(2) 1_444 1_444 1_444 ? C6 O2 C9 130.0(2) 1_444 1_444 1_444 ? C6 O2 C10 118.2(2) 1_444 1_444 1_444 ? C6 O2 C10 95.5(2) 1_444 1_444 1_444 ? C6 O2 C11 72.8(2) 1_444 1_444 1_444 ? C6 O2 C11 74.6(2) 1_444 1_444 1_444 ? C6 O2 H5 76.7 1_444 1_444 1_444 no C6 O2 H6 12.3 1_444 1_444 1_444 no C6 O2 H6 105.0 1_444 1_444 1_444 no C6 O2 H7 131.8 1_444 1_444 1_444 no C6 O2 H8 164.0 1_444 1_444 1_444 no C6 O2 H9 110.5 1_444 1_444 1_444 no C6 O2 H10 70.1 1_444 1_444 1_444 no C6 O2 H10 72.1 1_444 1_444 1_444 no C6 O2 C8 82.0(2) 2_655 2_655 2_655 ? C6 O2 C9 106.4(2) 2_655 2_655 2_655 ? C6 O2 C10 114.9(2) 2_655 2_655 2_655 ? C6 O2 C10 68.4(2) 2_655 2_655 2_655 ? C6 O2 C11 78.3(2) 2_655 2_655 2_655 ? C6 O2 C11 73.1(2) 2_655 2_655 2_655 ? C6 O2 H5 147.1 2_655 2_655 2_655 no C6 O2 H6 125.0 2_655 2_655 2_655 no C6 O2 H6 17.4 2_655 2_655 2_655 no C6 O2 H7 12.1 2_655 2_655 2_655 no C6 O2 H8 65.8 2_655 2_655 2_655 no C6 O2 H9 52.3 2_655 2_655 2_655 no C6 O2 H10 88.6 2_655 2_655 2_655 no C6 O2 H10 62.4 2_655 2_655 2_655 no C8 O2 C9 30.4(1) . . . ? C8 O2 C10 43.2(2) . . . ? C8 O2 C10 92.1(2) . . . ? C8 O2 C11 116.0(2) . . . ? C8 O2 C11 114.7(2) . . . ? C8 O2 H5 84.6 . . . no C8 O2 H6 150.0 . . . no C8 O2 H6 96.9 . . . no C8 O2 H7 70.2 . . . no C8 O2 H8 23.3 . . . no C8 O2 H9 81.6 . . . no C8 O2 H10 114.4 . . . no C8 O2 H10 123.0 . . . no C9 O2 C10 12.9(2) . . . ? C9 O2 C10 84.6(2) . . . ? C9 O2 C11 138.2(2) . . . ? C9 O2 C11 104.6(2) . . . ? C9 O2 H5 73.7 . . . no C9 O2 H6 120.0 . . . no C9 O2 H6 123.3 . . . no C9 O2 H7 94.4 . . . no C9 O2 H8 53.6 . . . no C9 O2 H9 83.0 . . . no C9 O2 H10 131.6 . . . no C9 O2 H10 119.9 . . . no C10 O2 C10 79.7(2) . . . ? C10 O2 C11 146.6(2) . . . ? C10 O2 C11 97.2(2) . . . ? C10 O2 H5 72.2 . . . no C10 O2 H6 107.6 . . . no C10 O2 H6 132.2 . . . no C10 O2 H7 103.4 . . . no C10 O2 H8 66.5 . . . no C10 O2 H9 82.2 . . . no C10 O2 H10 137.8 . . . no C10 O2 H10 113.9 . . . no C10 O2 C11 132.7(2) 2_554 2_554 2_554 ? C10 O2 C11 22.63(12) 2_554 2_554 2_554 ? C10 O2 H5 142.2 2_554 2_554 2_554 no C10 O2 H6 87.4 2_554 2_554 2_554 no C10 O2 H6 76.5 2_554 2_554 2_554 no C10 O2 H7 67.8 2_554 2_554 2_554 no C10 O2 H8 100.4 2_554 2_554 2_554 no C10 O2 H9 18.2 2_554 2_554 2_554 no C10 O2 H10 142.5 2_554 2_554 2_554 no C10 O2 H10 35.3 2_554 2_554 2_554 no C11 O2 C11 116.2(2) 1_545 1_545 1_545 ? C11 O2 H5 81.0 1_545 1_545 1_545 no C11 O2 H6 85.1 1_545 1_545 1_545 no C11 O2 H6 63.6 1_545 1_545 1_545 no C11 O2 H7 86.1 1_545 1_545 1_545 no C11 O2 H8 95.2 1_545 1_545 1_545 no C11 O2 H9 125.6 1_545 1_545 1_545 no C11 O2 H10 11.0 1_545 1_545 1_545 no C11 O2 H10 99.4 1_545 1_545 1_545 no C11 O2 H5 139.6 2_554 2_554 2_554 no C11 O2 H6 68.4 2_554 2_554 2_554 no C11 O2 H6 74.4 2_554 2_554 2_554 no C11 O2 H7 77.1 2_554 2_554 2_554 no C11 O2 H8 120.9 2_554 2_554 2_554 no C11 O2 H9 35.9 2_554 2_554 2_554 no C11 O2 H10 123.9 2_554 2_554 2_554 no C11 O2 H10 17.5 2_554 2_554 2_554 no H5 O2 H6 77.7 2 2 2 no H5 O2 H6 141.3 2 2 2 no H5 O2 H7 142.9 2 2 2 no H5 O2 H8 91.2 2 2 2 no H5 O2 H9 153.4 2 2 2 no H5 O2 H10 70.0 2 2 2 no H5 O2 H10 147.0 2 2 2 no H6 O2 H6 112.0 1_444 1_444 1_444 no H6 O2 H7 135.7 1_444 1_444 1_444 no H6 O2 H8 168.8 1_444 1_444 1_444 no H6 O2 H9 104.0 1_444 1_444 1_444 no H6 O2 H10 82.1 1_444 1_444 1_444 no H6 O2 H10 69.5 1_444 1_444 1_444 no H6 O2 H7 29.0 2_655 2_655 2_655 no H6 O2 H8 77.9 2_655 2_655 2_655 no H6 O2 H9 63.4 2_655 2_655 2_655 no H6 O2 H10 74.4 2_655 2_655 2_655 no H6 O2 H10 59.8 2_655 2_655 2_655 no H7 O2 H8 55.4 2_655 2_655 2_655 no H7 O2 H9 50.1 2_655 2_655 2_655 no H7 O2 H10 95.6 2_655 2_655 2_655 no H7 O2 H10 69.4 2_655 2_655 2_655 no H8 O2 H9 85.0 . . . no H8 O2 H10 96.1 . . . no H8 O2 H10 121.4 . . . no H9 O2 H10 136.6 2_554 2_554 2_554 no H9 O2 H10 41.5 2_554 2_554 2_554 no H10 O2 H10 108.0 1_545 1_545 1_545 no O2 O3 N3 28.3(3) . . . ? O2 O3 C5 134.7(2) . . . ? O2 O3 C6 83.0(2) . . . ? O2 O3 C6 77.9(2) . . . ? O2 O3 C8 50.3(2) . . . ? O2 O3 C9 62.2(2) . . . ? O2 O3 C10 91.9(2) . . . ? O2 O3 C10 149.4(2) . . . ? O2 O3 C11 141.8(2) . . . ? O2 O3 H2 125.9 . . . no O2 O3 H3 132.7 . . . no O2 O3 H5 80.7 . . . no O2 O3 H5 78.0 . . . no O2 O3 H6 76.4 . . . no O2 O3 H9 113.9 . . . no O2 O3 H9 136.3 . . . no O2 O3 H10 125.6 . . . no N3 O3 C5 145.1(4) . . . ? N3 O3 C6 82.9(3) . . . ? N3 O3 C6 106.1(4) . . . ? N3 O3 C8 22.4(3) . . . ? N3 O3 C9 33.9(3) . . . ? N3 O3 C10 63.9(3) . . . ? N3 O3 C10 141.3(4) . . . ? N3 O3 C11 152.0(4) . . . ? N3 O3 H2 146.9 . . . no N3 O3 H3 132.7 . . . no N3 O3 H5 81.0 . . . no N3 O3 H5 104.6 . . . no N3 O3 H6 104.5 . . . no N3 O3 H9 86.3 . . . no N3 O3 H9 124.8 . . . no N3 O3 H10 141.9 . . . no C5 O3 C6 131.8(2) 2_554 2_554 2_554 ? C5 O3 C6 76.3(2) 2_554 2_554 2_554 ? C5 O3 C8 145.2(2) 2_554 2_554 2_554 ? C5 O3 C9 134.7(2) 2_554 2_554 2_554 ? C5 O3 C10 109.6(2) 2_554 2_554 2_554 ? C5 O3 C10 70.4(1) 2_554 2_554 2_554 ? C5 O3 C11 62.9(1) 2_554 2_554 2_554 ? C5 O3 H2 17.9 2_554 2_554 2_554 no C5 O3 H3 16.8 2_554 2_554 2_554 no C5 O3 H5 133.5 2_554 2_554 2_554 no C5 O3 H5 87.2 2_554 2_554 2_554 no C5 O3 H6 72.8 2_554 2_554 2_554 no C5 O3 H9 88.6 2_554 2_554 2_554 no C5 O3 H9 86.4 2_554 2_554 2_554 no C5 O3 H10 70.8 2_554 2_554 2_554 no C6 O3 C6 87.5(2) 2 2 2 ? C6 O3 C8 79.2(1) 2 2 2 ? C6 O3 C9 85.0(2) 2 2 2 ? C6 O3 C10 94.4(2) 2 2 2 ? C6 O3 C10 66.6(2) 2 2 2 ? C6 O3 C11 69.1(2) 2 2 2 ? C6 O3 H2 122.2 2 2 2 no C6 O3 H3 142.9 2 2 2 no C6 O3 H5 2.3 2 2 2 no C6 O3 H5 70.7 2 2 2 no C6 O3 H6 95.3 2 2 2 no C6 O3 H9 102.9 2 2 2 no C6 O3 H9 54.0 2 2 2 no C6 O3 H10 61.7 2 2 2 no C6 O3 C8 127.5(2) 1_444 1_444 1_444 ? C6 O3 C9 140.0(2) 1_444 1_444 1_444 ? C6 O3 C10 169.4(2) 1_444 1_444 1_444 ? C6 O3 C10 96.2(2) 1_444 1_444 1_444 ? C6 O3 C11 75.3(2) 1_444 1_444 1_444 ? C6 O3 H2 58.8 1_444 1_444 1_444 no C6 O3 H3 90.8 1_444 1_444 1_444 no C6 O3 H5 86.7 1_444 1_444 1_444 no C6 O3 H5 16.8 1_444 1_444 1_444 no C6 O3 H6 8.2 1_444 1_444 1_444 no C6 O3 H9 164.9 1_444 1_444 1_444 no C6 O3 H9 104.5 1_444 1_444 1_444 no C6 O3 H10 61.7 1_444 1_444 1_444 no C8 O3 C9 13.0(2) . . . ? C8 O3 C10 43.2(2) . . . ? C8 O3 C10 122.9(2) . . . ? C8 O3 C11 140.4(2) . . . ? C8 O3 H2 158.7 . . . no C8 O3 H3 128.6 . . . no C8 O3 H5 78.0 . . . no C8 O3 H5 122.7 . . . no C8 O3 H6 126.6 . . . no C8 O3 H9 66.1 . . . no C8 O3 H9 107.4 . . . no C8 O3 H10 140.1 . . . no C9 O3 C10 30.4(2) . . . ? C9 O3 C10 116.3(2) . . . ? C9 O3 C11 136.3(2) . . . ? C9 O3 H2 151.0 . . . no C9 O3 H3 117.8 . . . no C9 O3 H5 84.2 . . . no C9 O3 H5 135.6 . . . no C9 O3 H6 138.2 . . . no C9 O3 H9 53.2 . . . no C9 O3 H9 102.5 . . . no C9 O3 H10 141.6 . . . no C10 O3 C10 94.1(2) . . . ? C10 O3 C11 115.1(2) . . . ? C10 O3 H2 127.5 . . . no C10 O3 H3 94.0 . . . no C10 O3 H5 94.7 . . . no C10 O3 H5 162.8 . . . no C10 O3 H6 163.7 . . . no C10 O3 H9 22.9 . . . no C10 O3 H9 84.9 . . . no C10 O3 H10 128.1 . . . no C10 O3 C11 21.06(12) 2_454 2_454 2_454 ? C10 O3 H2 71.8 2_454 2_454 2_454 no C10 O3 H3 76.7 2_454 2_454 2_454 no C10 O3 H5 68.9 2_454 2_454 2_454 no C10 O3 H5 87.9 2_454 2_454 2_454 no C10 O3 H6 101.7 2_454 2_454 2_454 no C10 O3 H9 78.3 2_454 2_454 2_454 no C10 O3 H9 16.4 2_454 2_454 2_454 no C10 O3 H10 35.1 2_454 2_454 2_454 no C11 O3 H2 58.2 2_454 2_454 2_454 no C11 O3 H3 74.6 2_454 2_454 2_454 no C11 O3 H5 71.0 2_454 2_454 2_454 no C11 O3 H5 68.5 2_454 2_454 2_454 no C11 O3 H6 80.6 2_454 2_454 2_454 no C11 O3 H9 97.9 2_454 2_454 2_454 no C11 O3 H9 33.9 2_454 2_454 2_454 no C11 O3 H10 16.5 2_454 2_454 2_454 no H2 O3 H3 34.1 2_554 2_554 2_554 no H2 O3 H5 123.3 2_554 2_554 2_554 no H2 O3 H5 69.3 2_554 2_554 2_554 no H2 O3 H6 56.0 2_554 2_554 2_554 no H2 O3 H9 106.1 2_554 2_554 2_554 no H2 O3 H9 88.2 2_554 2_554 2_554 no H2 O3 H10 61.1 2_554 2_554 2_554 no H3 O3 H5 145.0 2_554 2_554 2_554 no H3 O3 H5 103.1 2_554 2_554 2_554 no H3 O3 H6 86.1 2_554 2_554 2_554 no H3 O3 H9 74.3 2_554 2_554 2_554 no H3 O3 H9 91.0 2_554 2_554 2_554 no H3 O3 H10 85.0 2_554 2_554 2_554 no H5 O3 H5 70.0 2 2 2 no H5 O3 H6 94.5 2 2 2 no H5 O3 H9 104.0 2 2 2 no H5 O3 H9 56.3 2 2 2 no H5 O3 H10 63.1 2 2 2 no H5 O3 H6 24.9 1_444 1_444 1_444 no H5 O3 H9 166.2 1_444 1_444 1_444 no H5 O3 H9 92.7 1_444 1_444 1_444 no H5 O3 H10 52.8 1_444 1_444 1_444 no H6 O3 H9 159.9 1_444 1_444 1_444 no H6 O3 H9 111.3 1_444 1_444 1_444 no H6 O3 H10 68.1 1_444 1_444 1_444 no H9 O3 H9 73.9 . . . no H9 O3 H10 113.4 . . . no H9 O3 H10 43.3 2_454 2_454 2_454 no O1 N1 O1 70.0(2) . . . ? O1 N1 N2 58.6(2) . . . ? O1 N1 C1 29.0(3) . . . ? O1 N1 C2 150.2(3) . . . ? O1 N1 C3 119.5(2) . . . ? O1 N1 C4 88.2(2) . . . ? O1 N1 C5 178.0(2) . . . ? O1 N1 C7 88.4(3) . . . ? O1 N1 C8 92.8(2) . . . ? O1 N1 C9 90.7(2) . . . ? O1 N1 C11 84.7(2) . . . ? O1 N1 C12 83.7(2) . . . ? O1 N1 H1 128.4 . . . no O1 N1 H1 104.3 . . . no O1 N1 H2 159.3 . . . no O1 N1 H2 92.6 . . . no O1 N1 H3 153.7 . . . no O1 N1 H4 167.8 . . . no O1 N1 H8 96.1 . . . no O1 N1 H11 81.5 . . . no O1 N1 N2 81.1(2) 2 2 2 ? O1 N1 C1 73.6(3) 2 2 2 ? O1 N1 C2 105.9(3) 2 2 2 ? O1 N1 C3 98.8(2) 2 2 2 ? O1 N1 C4 90.1(2) 2 2 2 ? O1 N1 C5 109.1(2) 2 2 2 ? O1 N1 C7 91.0(3) 2 2 2 ? O1 N1 C8 65.3(2) 2 2 2 ? O1 N1 C9 74.99(12) 2 2 2 ? O1 N1 C11 107.3(2) 2 2 2 ? O1 N1 C12 116.4(2) 2 2 2 ? O1 N1 H1 100.8 2 2 2 no O1 N1 H1 34.7 2 2 2 no O1 N1 H2 129.1 2 2 2 no O1 N1 H2 136.8 2 2 2 no O1 N1 H3 94.2 2 2 2 no O1 N1 H4 101.9 2 2 2 no O1 N1 H8 46.2 2 2 2 no O1 N1 H11 135.5 2 2 2 no N2 N1 C1 29.6(3) . . . ? N2 N1 C2 91.7(3) . . . ? N2 N1 C3 61.0(2) . . . ? N2 N1 C4 29.7(1) . . . ? N2 N1 C5 123.3(2) . . . ? N2 N1 C7 146.8(3) . . . ? N2 N1 C8 142.4(2) . . . ? N2 N1 C9 146.3(2) . . . ? N2 N1 C11 137.6(2) . . . ? N2 N1 C12 131.1(2) . . . ? N2 N1 H1 69.9 . . . no N2 N1 H1 94.3 . . . no N2 N1 H2 125.9 . . . no N2 N1 H2 56.6 . . . no N2 N1 H3 141.9 . . . no N2 N1 H4 112.1 . . . no N2 N1 H8 127.3 . . . no N2 N1 H11 112.5 . . . no C1 N1 C2 121.2(4) . . . ? C1 N1 C3 90.5(3) . . . ? C1 N1 C4 59.2(3) . . . ? C1 N1 C5 152.8(4) . . . ? C1 N1 C7 117.4(4) . . . ? C1 N1 C8 118.7(3) . . . ? C1 N1 C9 118.8(3) . . . ? C1 N1 C11 111.4(3) . . . ? C1 N1 C12 107.9(3) . . . ? C1 N1 H1 99.4 . . . no C1 N1 H1 100.9 . . . no C1 N1 H2 150.8 . . . no C1 N1 H2 73.2 . . . no C1 N1 H3 165.1 . . . no C1 N1 H4 141.2 . . . no C1 N1 H8 114.1 . . . no C1 N1 H11 97.4 . . . no C2 N1 C3 30.7(2) . . . ? C2 N1 C4 62.0(3) . . . ? C2 N1 C5 31.6(3) . . . ? C2 N1 C7 121.4(4) . . . ? C2 N1 C8 112.7(3) . . . ? C2 N1 C9 117.3(3) . . . ? C2 N1 C11 123.5(3) . . . ? C2 N1 C12 122.0(3) . . . ? C2 N1 H1 21.8 . . . no C2 N1 H1 73.5 . . . no C2 N1 H2 42.2 . . . no C2 N1 H2 70.0 . . . no C2 N1 H3 53.1 . . . no C2 N1 H4 21.4 . . . no C2 N1 H8 101.4 . . . no C2 N1 H11 115.4 . . . no C3 N1 C4 31.3(2) . . . ? C3 N1 C5 62.3(2) . . . ? C3 N1 C7 152.1(3) . . . ? C3 N1 C8 137.7(3) . . . ? C3 N1 C9 145.5(2) . . . ? C3 N1 C11 149.6(2) . . . ? C3 N1 C12 143.4(2) . . . ? C3 N1 H1 8.9 . . . no C3 N1 H1 77.5 . . . no C3 N1 H2 69.7 . . . no C3 N1 H2 54.9 . . . no C3 N1 H3 82.8 . . . no C3 N1 H4 51.4 . . . no C3 N1 H8 118.5 . . . no C3 N1 H11 125.2 . . . no C4 N1 C5 93.6(2) . . . ? C4 N1 C7 175.8(3) . . . ? C4 N1 C8 153.2(2) . . . ? C4 N1 C9 164.5(2) . . . ? C4 N1 C11 157.5(2) . . . ? C4 N1 C12 147.2(2) . . . ? C4 N1 H1 40.3 . . . no C4 N1 H1 86.0 . . . no C4 N1 H2 98.6 . . . no C4 N1 H2 48.8 . . . no C4 N1 H3 113.5 . . . no C4 N1 H4 82.6 . . . no C4 N1 H8 129.6 . . . no C4 N1 H11 123.1 . . . no C5 N1 C7 89.8(3) . . . ? C5 N1 C8 85.2(2) . . . ? C5 N1 C9 87.3(2) . . . ? C5 N1 C11 93.9(2) . . . ? C5 N1 C12 95.2(2) . . . ? C5 N1 H1 53.4 . . . no C5 N1 H1 75.0 . . . no C5 N1 H2 20.9 . . . no C5 N1 H2 89.3 . . . no C5 N1 H3 24.3 . . . no C5 N1 H4 13.1 . . . no C5 N1 H8 82.1 . . . no C5 N1 H11 98.2 . . . no C7 N1 C8 29.6(2) . . . ? C7 N1 C9 18.1(3) . . . ? C7 N1 C11 19.2(3) . . . ? C7 N1 C12 29.7(3) . . . ? C7 N1 H1 143.2 . . . no C7 N1 H1 97.2 . . . no C7 N1 H2 83.7 . . . no C7 N1 H2 128.9 . . . no C7 N1 H3 70.4 . . . no C7 N1 H4 101.0 . . . no C7 N1 H8 53.3 . . . no C7 N1 H11 53.8 . . . no C8 N1 C9 11.5(1) . . . ? C8 N1 C11 48.7(2) . . . ? C8 N1 C12 59.2(2) . . . ? C8 N1 H1 130.6 . . . no C8 N1 H1 67.8 . . . no C8 N1 H2 89.8 . . . no C8 N1 H2 157.5 . . . no C8 N1 H3 61.1 . . . no C8 N1 H4 91.8 . . . no C8 N1 H8 23.8 . . . no C8 N1 H11 83.4 . . . no C9 N1 C11 37.29(13) . . . ? C9 N1 C12 47.8(2) . . . ? C9 N1 H1 137.4 . . . no C9 N1 H1 79.3 . . . no C9 N1 H2 87.7 . . . no C9 N1 H2 146.7 . . . no C9 N1 H3 64.3 . . . no C9 N1 H4 95.9 . . . no C9 N1 H8 35.2 . . . no C9 N1 H11 71.9 . . . no C11 N1 C12 10.5(2) . . . ? C11 N1 H1 142.8 . . . no C11 N1 H1 116.4 . . . no C11 N1 H2 81.6 . . . no C11 N1 H2 110.1 . . . no C11 N1 H3 80.0 . . . no C11 N1 H4 106.7 . . . no C11 N1 H8 72.5 . . . no C11 N1 H11 34.6 . . . no C12 N1 H1 138.4 . . . no C12 N1 H1 126.8 . . . no C12 N1 H2 80.0 . . . no C12 N1 H2 99.7 . . . no C12 N1 H3 85.0 . . . no C12 N1 H4 108.3 . . . no C12 N1 H8 83.0 . . . no C12 N1 H11 24.2 . . . no H1 N1 H1 75.5 . . . no H1 N1 H2 61.7 . . . no H1 N1 H2 58.9 . . . no H1 N1 H3 74.0 . . . no H1 N1 H4 42.6 . . . no H1 N1 H8 113.7 . . . no H1 N1 H11 123.7 . . . no H1 N1 H2 95.7 2_655 2_655 2_655 no H1 N1 H2 131.4 2_655 2_655 2_655 no H1 N1 H3 64.7 2_655 2_655 2_655 no H1 N1 H4 67.1 2_655 2_655 2_655 no H1 N1 H8 44.2 2_655 2_655 2_655 no H1 N1 H11 150.7 2_655 2_655 2_655 no H2 N1 H2 77.8 . . . no H2 N1 H3 36.6 . . . no H2 N1 H4 31.9 . . . no H2 N1 H8 94.5 . . . no H2 N1 H11 78.5 . . . no H2 N1 H3 112.8 2_665 2_665 2_665 no H2 N1 H4 87.5 2_665 2_665 2_665 no H2 N1 H8 171.2 2_665 2_665 2_665 no H2 N1 H11 75.8 2_665 2_665 2_665 no H3 N1 H4 31.7 . . . no H3 N1 H8 58.9 . . . no H3 N1 H11 97.3 . . . no H4 N1 H8 83.7 . . . no H4 N1 H11 110.3 . . . no H8 N1 H11 107.1 . . . no O1 N2 O2 94.0(2) . . . ? O1 N2 N1 57.9(2) . . . ? O1 N2 N3 105.0(2) . . . ? O1 N2 C1 27.5(3) . . . ? O1 N2 C2 87.5(2) . . . ? O1 N2 C3 116.2(2) . . . ? O1 N2 C4 145.6(4) . . . ? O1 N2 C6 179.5(3) . . . ? O1 N2 C7 45.62(13) . . . ? O1 N2 C8 72.1(2) . . . ? O1 N2 C9 94.1(2) . . . ? O1 N2 C11 85.2(2) . . . ? O1 N2 C12 64.9(2) . . . ? O1 N2 H1 126.1 . . . no O1 N2 H2 110.0 . . . no O1 N2 H4 101.3 . . . no O1 N2 H5 154.8 . . . no O1 N2 H6 160.7 . . . no O1 N2 H7 164.5 . . . no O1 N2 H8 58.7 . . . no O1 N2 H10 94.0 . . . no O1 N2 H11 49.2 . . . no O2 N2 N1 151.7(2) 2 2 2 ? O2 N2 N3 20.19(9) 2 2 2 ? O2 N2 C1 121.4(3) 2 2 2 ? O2 N2 C2 175.4(2) 2 2 2 ? O2 N2 C3 149.3(2) 2 2 2 ? O2 N2 C4 120.1(3) 2 2 2 ? O2 N2 C6 86.3(2) 2 2 2 ? O2 N2 C7 139.6(2) 2 2 2 ? O2 N2 C8 48.29(12) 2 2 2 ? O2 N2 C9 38.60(12) 2 2 2 ? O2 N2 C11 58.23(13) 2 2 2 ? O2 N2 C12 70.5(1) 2 2 2 ? O2 N2 H1 139.4 2 2 2 no O2 N2 H2 110.5 2 2 2 no O2 N2 H4 98.6 2 2 2 no O2 N2 H5 61.6 2 2 2 no O2 N2 H6 88.1 2 2 2 no O2 N2 H7 94.2 2 2 2 no O2 N2 H8 44.8 2 2 2 no O2 N2 H10 45.3 2 2 2 no O2 N2 H11 74.0 2 2 2 no N1 N2 N3 154.7(2) . . . ? N1 N2 C1 30.4(3) . . . ? N1 N2 C2 29.64(13) . . . ? N1 N2 C3 58.3(2) . . . ? N1 N2 C4 87.8(3) . . . ? N1 N2 C6 121.8(3) . . . ? N1 N2 C7 12.34(12) . . . ? N1 N2 C8 112.8(2) . . . ? N1 N2 C9 131.8(2) . . . ? N1 N2 C11 116.5(2) . . . ? N1 N2 C12 97.0(2) . . . ? N1 N2 H1 68.3 . . . no N1 N2 H2 84.5 . . . no N1 N2 H4 85.5 . . . no N1 N2 H5 145.6 . . . no N1 N2 H6 119.3 . . . no N1 N2 H7 112.5 . . . no N1 N2 H8 109.6 . . . no N1 N2 H10 131.5 . . . no N1 N2 H11 87.6 . . . no N3 N2 C1 130.4(3) 2 2 2 ? N3 N2 C2 155.4(2) 2 2 2 ? N3 N2 C3 133.1(2) 2 2 2 ? N3 N2 C4 106.6(3) 2 2 2 ? N3 N2 C6 75.2(2) 2 2 2 ? N3 N2 C7 146.7(2) 2 2 2 ? N3 N2 C8 41.98(13) 2 2 2 ? N3 N2 C9 23.80(10) 2 2 2 ? N3 N2 C11 76.7(1) 2 2 2 ? N3 N2 C12 90.6(2) 2 2 2 ? N3 N2 H1 124.2 2 2 2 no N3 N2 H2 120.3 2 2 2 no N3 N2 H4 79.8 2 2 2 no N3 N2 H5 49.8 2 2 2 no N3 N2 H6 83.1 2 2 2 no N3 N2 H7 79.4 2 2 2 no N3 N2 H8 47.7 2 2 2 no N3 N2 H10 62.6 2 2 2 no N3 N2 H11 93.9 2 2 2 no C1 N2 C2 60.1(3) . . . ? C1 N2 C3 88.7(3) . . . ? C1 N2 C4 118.2(4) . . . ? C1 N2 C6 152.2(4) . . . ? C1 N2 C7 18.2(3) . . . ? C1 N2 C8 91.7(3) . . . ? C1 N2 C9 114.1(3) . . . ? C1 N2 C11 101.0(3) . . . ? C1 N2 C12 79.0(3) . . . ? C1 N2 H1 98.7 . . . no C1 N2 H2 98.6 . . . no C1 N2 H4 94.5 . . . no C1 N2 H5 172.2 . . . no C1 N2 H6 146.0 . . . no C1 N2 H7 141.7 . . . no C1 N2 H8 82.7 . . . no C1 N2 H10 113.5 . . . no C1 N2 H11 65.4 . . . no C2 N2 C3 28.7(1) . . . ? C2 N2 C4 58.1(3) . . . ? C2 N2 C6 92.1(2) . . . ? C2 N2 C7 42.0(1) . . . ? C2 N2 C8 128.6(2) . . . ? C2 N2 C9 137.0(2) . . . ? C2 N2 C11 126.3(2) . . . ? C2 N2 C12 114.0(2) . . . ? C2 N2 H1 38.6 . . . no C2 N2 H2 72.9 . . . no C2 N2 H4 76.9 . . . no C2 N2 H5 116.3 . . . no C2 N2 H6 91.9 . . . no C2 N2 H7 83.3 . . . no C2 N2 H8 133.7 . . . no C2 N2 H10 138.9 . . . no C2 N2 H11 110.1 . . . no C3 N2 C4 29.5(3) . . . ? C3 N2 C6 63.5(2) . . . ? C3 N2 C7 70.7(2) . . . ? C3 N2 C8 133.7(2) . . . ? C3 N2 C9 127.4(2) . . . ? C3 N2 C11 126.1(2) . . . ? C3 N2 C12 126.1(2) . . . ? C3 N2 H1 9.9 . . . no C3 N2 H2 66.0 . . . no C3 N2 H4 71.3 . . . no C3 N2 H5 87.7 . . . no C3 N2 H6 65.5 . . . no C3 N2 H7 55.1 . . . no C3 N2 H8 149.3 . . . no C3 N2 H10 131.2 . . . no C3 N2 H11 129.7 . . . no C4 N2 C6 34.0(3) . . . ? C4 N2 C7 100.1(3) . . . ? C4 N2 C8 126.8(3) . . . ? C4 N2 C9 109.8(3) . . . ? C4 N2 C11 114.9(3) . . . ? C4 N2 C12 127.4(3) . . . ? C4 N2 H1 19.6 . . . no C4 N2 H2 64.0 . . . no C4 N2 H4 71.7 . . . no C4 N2 H5 58.6 . . . no C4 N2 H6 39.0 . . . no C4 N2 H7 27.3 . . . no C4 N2 H8 145.4 . . . no C4 N2 H10 112.3 . . . no C4 N2 H11 139.7 . . . no C6 N2 C7 134.0(2) . . . ? C6 N2 C8 107.9(2) . . . ? C6 N2 C9 85.9(2) . . . ? C6 N2 C11 95.3(2) . . . ? C6 N2 C12 115.7(2) . . . ? C6 N2 H1 53.6 . . . no C6 N2 H2 70.3 . . . no C6 N2 H4 78.2 . . . no C6 N2 H5 25.5 . . . no C6 N2 H6 19.7 . . . no C6 N2 H7 15.0 . . . no C6 N2 H8 121.4 . . . no C6 N2 H10 86.6 . . . no C6 N2 H11 131.3 . . . no C7 N2 C8 105.4(2) . . . ? C7 N2 C9 126.6(2) . . . ? C7 N2 C11 109.7(2) . . . ? C7 N2 C12 88.7(1) . . . ? C7 N2 H1 80.6 . . . no C7 N2 H2 89.2 . . . no C7 N2 H4 90.3 . . . no C7 N2 H5 157.8 . . . no C7 N2 H6 129.9 . . . no C7 N2 H7 124.7 . . . no C7 N2 H8 99.4 . . . no C7 N2 H10 124.1 . . . no C7 N2 H11 77.6 . . . no C8 N2 C9 22.55(10) 2 2 2 ? C8 N2 C11 99.2(2) 2 2 2 ? C8 N2 C12 99.3(2) 2 2 2 ? C8 N2 H1 132.2 2 2 2 no C8 N2 H2 158.3 2 2 2 no C8 N2 H4 62.5 2 2 2 no C8 N2 H5 85.7 2 2 2 no C8 N2 H6 122.0 2 2 2 no C8 N2 H7 104.2 2 2 2 no C8 N2 H8 18.9 2 2 2 no C8 N2 H10 90.4 2 2 2 no C8 N2 H11 91.5 2 2 2 no C9 N2 C11 96.6(2) 2 2 2 ? C9 N2 C12 105.2(2) 2 2 2 ? C9 N2 H1 121.6 2 2 2 no C9 N2 H2 143.6 2 2 2 no C9 N2 H4 60.7 2 2 2 no C9 N2 H5 63.1 2 2 2 no C9 N2 H6 99.4 2 2 2 no C9 N2 H7 84.3 2 2 2 no C9 N2 H8 36.7 2 2 2 no C9 N2 H10 83.9 2 2 2 no C9 N2 H11 102.9 2 2 2 no C11 N2 C12 21.97(11) 2_565 2_565 2_565 ? C11 N2 H1 123.8 2_565 2_565 2_565 no C11 N2 H2 60.2 2_565 2_565 2_565 no C11 N2 H4 156.5 2_565 2_565 2_565 no C11 N2 H5 86.8 2_565 2_565 2_565 no C11 N2 H6 79.6 2_565 2_565 2_565 no C11 N2 H7 110.3 2_565 2_565 2_565 no C11 N2 H8 84.5 2_565 2_565 2_565 no C11 N2 H10 15.0 2_565 2_565 2_565 no C11 N2 H11 36.6 2_565 2_565 2_565 no C12 N2 H1 128.4 2_565 2_565 2_565 no C12 N2 H2 64.4 2_565 2_565 2_565 no C12 N2 H4 160.8 2_565 2_565 2_565 no C12 N2 H5 108.7 2_565 2_565 2_565 no C12 N2 H6 98.0 2_565 2_565 2_565 no C12 N2 H7 130.4 2_565 2_565 2_565 no C12 N2 H8 81.2 2_565 2_565 2_565 no C12 N2 H10 35.4 2_565 2_565 2_565 no C12 N2 H11 15.7 2_565 2_565 2_565 no H1 N2 H2 65.1 . . . no H1 N2 H4 70.2 . . . no H1 N2 H5 77.8 . . . no H1 N2 H6 56.6 . . . no H1 N2 H7 45.4 . . . no H1 N2 H8 150.2 . . . no H1 N2 H10 126.0 . . . no H1 N2 H11 135.1 . . . no H2 N2 H4 134.8 2_665 2_665 2_665 no H2 N2 H5 86.4 2_665 2_665 2_665 no H2 N2 H6 51.8 2_665 2_665 2_665 no H2 N2 H7 79.2 2_665 2_665 2_665 no H2 N2 H8 144.5 2_665 2_665 2_665 no H2 N2 H10 68.0 2_665 2_665 2_665 no H2 N2 H11 75.8 2_665 2_665 2_665 no H4 N2 H5 77.7 2_655 2_655 2_655 no H4 N2 H6 97.3 2_655 2_655 2_655 no H4 N2 H7 64.4 2_655 2_655 2_655 no H4 N2 H8 80.0 2_655 2_655 2_655 no H4 N2 H10 142.0 2_655 2_655 2_655 no H4 N2 H11 147.5 2_655 2_655 2_655 no H5 N2 H6 36.4 . . . no H5 N2 H7 33.2 . . . no H5 N2 H8 96.8 . . . no H5 N2 H10 73.9 . . . no H5 N2 H11 122.0 . . . no H6 N2 H7 32.9 . . . no H6 N2 H8 130.6 . . . no H6 N2 H10 73.9 . . . no H6 N2 H11 113.7 . . . no H7 N2 H8 120.9 . . . no H7 N2 H10 101.1 . . . no H7 N2 H11 146.2 . . . no H8 N2 H10 78.8 2 2 2 no H8 N2 H11 72.6 2 2 2 no H10 N2 H11 48.2 2_565 2_565 2_565 no O2 N3 O3 123.3(5) . . . ? O2 N3 N2 73.5(3) . . . ? O2 N3 C6 95.2(3) . . . ? O2 N3 C7 100.1(3) . . . ? O2 N3 C8 89.4(3) . . . ? O2 N3 C9 118.4(5) . . . ? O2 N3 C9 96.6(3) . . . ? O2 N3 C10 146.6(4) . . . ? O2 N3 C10 74.7(3) . . . ? O2 N3 C11 136.7(4) . . . ? O2 N3 H5 97.3 . . . no O2 N3 H6 70.6 . . . no O2 N3 H7 38.8 . . . no O2 N3 H8 66.1 . . . no O2 N3 H9 166.0 . . . no O2 N3 H9 136.4 . . . no O2 N3 H9 66.7 . . . no O2 N3 H10 34.1 . . . no O3 N3 N2 116.5(3) . . . ? O3 N3 C6 78.1(3) . . . ? O3 N3 C7 136.4(4) . . . ? O3 N3 C8 146.6(5) . . . ? O3 N3 C9 118.3(5) . . . ? O3 N3 C9 88.3(3) . . . ? O3 N3 C10 89.4(4) . . . ? O3 N3 C10 100.1(3) . . . ? O3 N3 C11 99.7(4) . . . ? O3 N3 H5 72.3 . . . no O3 N3 H6 52.9 . . . no O3 N3 H7 152.1 . . . no O3 N3 H8 165.2 . . . no O3 N3 H9 66.0 . . . no O3 N3 H9 39.5 . . . no O3 N3 H9 117.2 . . . no O3 N3 H10 108.1 . . . no N2 N3 C6 38.50(12) 2 2 2 ? N2 N3 C7 69.13(13) 2 2 2 ? N2 N3 C8 62.8(2) 2 2 2 ? N2 N3 C9 80.2(3) 2 2 2 ? N2 N3 C9 154.9(2) 2 2 2 ? N2 N3 C10 99.1(2) 2 2 2 ? N2 N3 C10 140.7(2) 2 2 2 ? N2 N3 C11 92.8(2) 2 2 2 ? N2 N3 H5 44.2 2 2 2 no N2 N3 H6 107.3 2 2 2 no N2 N3 H7 82.2 2 2 2 no N2 N3 H8 52.6 2 2 2 no N2 N3 H9 113.1 2 2 2 no N2 N3 H9 83.9 2 2 2 no N2 N3 H9 124.6 2 2 2 no N2 N3 H10 49.3 2 2 2 no C6 N3 C7 95.6(2) 2 2 2 ? C6 N3 C8 93.9(2) 2 2 2 ? C6 N3 C9 97.0(3) 2 2 2 ? C6 N3 C9 165.4(2) 2 2 2 ? C6 N3 C10 98.2(2) 2 2 2 ? C6 N3 C10 166.8(2) 2 2 2 ? C6 N3 C11 98.4(2) 2 2 2 ? C6 N3 H5 5.9 2 2 2 no C6 N3 H6 85.7 2 2 2 no C6 N3 H7 118.4 2 2 2 no C6 N3 H8 90.2 2 2 2 no C6 N3 H9 97.1 2 2 2 no C6 N3 H9 48.5 2 2 2 no C6 N3 H9 160.6 2 2 2 no C6 N3 H10 61.4 2 2 2 no C7 N3 C8 11.1(1) . . . ? C7 N3 C9 18.7(3) . . . ? C7 N3 C9 90.7(2) . . . ? C7 N3 C10 48.3(2) . . . ? C7 N3 C10 94.6(2) . . . ? C7 N3 C11 37.90(12) . . . ? C7 N3 H5 100.6 . . . no C7 N3 H6 170.7 . . . no C7 N3 H7 68.0 . . . no C7 N3 H8 35.0 . . . no C7 N3 H9 72.2 . . . no C7 N3 H9 105.9 . . . no C7 N3 H9 81.4 . . . no C7 N3 H10 106.1 . . . no C8 N3 C9 29.7(3) . . . ? C8 N3 C9 94.7(2) . . . ? C8 N3 C10 59.4(2) . . . ? C8 N3 C10 94.5(2) . . . ? C8 N3 C11 49.0(2) . . . ? C8 N3 H5 99.4 . . . no C8 N3 H6 159.8 . . . no C8 N3 H7 59.2 . . . no C8 N3 H8 24.0 . . . no C8 N3 H9 83.3 . . . no C8 N3 H9 112.8 . . . no C8 N3 H9 79.4 . . . no C8 N3 H10 95.6 . . . no C9 N3 C9 84.8(3) . . . ? C9 N3 C10 29.7(3) . . . ? C9 N3 C10 95.3(3) . . . ? C9 N3 C11 19.2(3) . . . ? C9 N3 H5 100.8 . . . no C9 N3 H6 170.2 . . . no C9 N3 H7 83.7 . . . no C9 N3 H8 53.7 . . . no C9 N3 H9 53.5 . . . no C9 N3 H9 92.9 . . . no C9 N3 H9 86.2 . . . no C9 N3 H10 123.1 . . . no C9 N3 C10 76.3(2) 2_554 2_554 2_554 ? C9 N3 C10 21.89(11) 2_554 2_554 2_554 ? C9 N3 C11 78.6(2) 2_554 2_554 2_554 ? C9 N3 H5 160.3 2_554 2_554 2_554 no C9 N3 H6 90.2 2_554 2_554 2_554 no C9 N3 H7 76.2 2_554 2_554 2_554 no C9 N3 H8 102.4 2_554 2_554 2_554 no C9 N3 H9 72.3 2_554 2_554 2_554 no C9 N3 H9 117.1 2_554 2_554 2_554 no C9 N3 H9 33.7 2_554 2_554 2_554 no C9 N3 H10 129.1 2_554 2_554 2_554 no C10 N3 C10 94.9(2) . . . ? C10 N3 C11 10.4(2) . . . ? C10 N3 H5 99.2 . . . no C10 N3 H6 140.6 . . . no C10 N3 H7 108.8 . . . no C10 N3 H8 83.4 . . . no C10 N3 H9 23.9 . . . no C10 N3 H9 72.4 . . . no C10 N3 H9 94.1 . . . no C10 N3 H10 148.1 . . . no C10 N3 C11 94.8(2) 2_554 2_554 2_554 ? C10 N3 H5 163.9 2_554 2_554 2_554 no C10 N3 H6 82.9 2_554 2_554 2_554 no C10 N3 H7 58.4 2_554 2_554 2_554 no C10 N3 H8 93.3 2_554 2_554 2_554 no C10 N3 H9 93.9 2_554 2_554 2_554 no C10 N3 H9 135.5 2_554 2_554 2_554 no C10 N3 H9 17.1 2_554 2_554 2_554 no C10 N3 H10 107.6 2_554 2_554 2_554 no C11 N3 H5 100.4 . . . no C11 N3 H6 151.0 . . . no C11 N3 H7 99.8 . . . no C11 N3 H8 72.9 . . . no C11 N3 H9 34.3 . . . no C11 N3 H9 79.8 . . . no C11 N3 H9 91.0 . . . no C11 N3 H10 140.1 . . . no H5 N3 H6 81.2 2 2 2 no H5 N3 H7 123.0 2 2 2 no H5 N3 H8 96.1 2 2 2 no H5 N3 H9 95.7 2 2 2 no H5 N3 H9 44.3 2 2 2 no H5 N3 H9 163.9 2 2 2 no H5 N3 H10 63.2 2 2 2 no H6 N3 H7 103.4 1_444 1_444 1_444 no H6 N3 H8 136.0 1_444 1_444 1_444 no H6 N3 H9 116.8 1_444 1_444 1_444 no H6 N3 H9 81.8 1_444 1_444 1_444 no H6 N3 H9 94.3 1_444 1_444 1_444 no H6 N3 H10 66.5 1_444 1_444 1_444 no H7 N3 H8 42.5 2_655 2_655 2_655 no H7 N3 H9 128.0 2_655 2_655 2_655 no H7 N3 H9 166.0 2_655 2_655 2_655 no H7 N3 H9 42.8 2_655 2_655 2_655 no H7 N3 H10 67.3 2_655 2_655 2_655 no H8 N3 H9 107.2 . . . no H8 N3 H9 125.7 . . . no H8 N3 H9 76.3 . . . no H8 N3 H10 73.1 . . . no H9 N3 H9 57.6 . . . no H9 N3 H9 100.1 . . . no H9 N3 H10 158.5 . . . no H9 N3 H9 150.7 2_454 2_454 2_454 no H9 N3 H10 104.0 2_454 2_454 2_454 no H9 N3 H10 100.8 2_554 2_554 2_554 no O1 C1 O1 82.8(3) . . . ? O1 C1 N1 117.8(5) . . . ? O1 C1 N2 122.1(5) . . . ? O1 C1 C1 63.7(3) . . . ? O1 C1 C2 147.0(4) . . . ? O1 C1 C3 175.7(4) . . . ? O1 C1 C4 152.6(4) . . . ? O1 C1 C5 135.3(4) . . . ? O1 C1 C6 140.0(4) . . . ? O1 C1 C7 86.1(3) . . . ? O1 C1 C8 82.3(3) . . . ? O1 C1 C8 70.0(3) . . . ? O1 C1 C12 77.7(3) . . . ? O1 C1 C12 67.9(3) . . . ? O1 C1 H1 16.6 . . . no O1 C1 H2 127.2 . . . no O1 C1 H4 24.1 . . . no O1 C1 H8 88.9 . . . no O1 C1 H8 57.7 . . . no O1 C1 H10 87.3 . . . no O1 C1 H11 81.9 . . . no O1 C1 H11 55.6 . . . no O1 C1 N1 83.3(3) 2 2 2 ? O1 C1 N2 102.9(3) 2 2 2 ? O1 C1 C1 19.04(9) 2 2 2 ? O1 C1 C2 88.4(2) 2 2 2 ? O1 C1 C3 94.1(2) 2 2 2 ? O1 C1 C4 100.1(2) 2 2 2 ? O1 C1 C5 86.6(2) 2 2 2 ? O1 C1 C6 102.1(2) 2 2 2 ? O1 C1 C7 80.3(2) 2 2 2 ? O1 C1 C8 59.49(12) 2 2 2 ? O1 C1 C8 58.28(12) 2 2 2 ? O1 C1 C12 101.8(2) 2 2 2 ? O1 C1 C12 145.8(2) 2 2 2 ? O1 C1 H1 91.9 2 2 2 no O1 C1 H2 149.7 2 2 2 no O1 C1 H4 79.6 2 2 2 no O1 C1 H8 43.6 2 2 2 no O1 C1 H8 69.7 2 2 2 no O1 C1 H10 132.2 2 2 2 no O1 C1 H11 121.6 2 2 2 no O1 C1 H11 135.7 2 2 2 no N1 C1 N2 120.0(5) . . . ? N1 C1 C1 92.7(3) . . . ? N1 C1 C2 29.2(2) . . . ? N1 C1 C3 58.7(3) . . . ? N1 C1 C4 89.5(3) . . . ? N1 C1 C5 17.5(2) . . . ? N1 C1 C6 102.2(3) . . . ? N1 C1 C7 31.8(2) . . . ? N1 C1 C8 39.8(2) . . . ? N1 C1 C8 140.3(3) . . . ? N1 C1 C12 47.1(2) . . . ? N1 C1 C12 125.5(3) . . . ? N1 C1 H1 133.1 . . . no N1 C1 H2 85.3 . . . no N1 C1 H4 93.8 . . . no N1 C1 H8 44.4 . . . no N1 C1 H8 152.9 . . . no N1 C1 H10 140.7 . . . no N1 C1 H11 56.5 . . . no N1 C1 H11 127.2 . . . no N2 C1 C1 112.1(4) . . . ? N2 C1 C2 90.8(3) . . . ? N2 C1 C3 61.4(3) . . . ? N2 C1 C4 30.5(2) . . . ? N2 C1 C5 102.6(3) . . . ? N2 C1 C6 17.8(3) . . . ? N2 C1 C7 151.7(4) . . . ? N2 C1 C8 149.7(3) . . . ? N2 C1 C8 65.8(3) . . . ? N2 C1 C12 150.0(4) . . . ? N2 C1 C12 79.8(3) . . . ? N2 C1 H1 106.6 . . . no N2 C1 H2 59.8 . . . no N2 C1 H4 146.2 . . . no N2 C1 H8 134.0 . . . no N2 C1 H8 70.5 . . . no N2 C1 H10 46.5 . . . no N2 C1 H11 132.5 . . . no N2 C1 H11 89.0 . . . no C1 C1 C2 104.5(2) 2 2 2 ? C1 C1 C3 113.1(2) 2 2 2 ? C1 C1 C4 116.8(3) 2 2 2 ? C1 C1 C5 100.3(2) 2 2 2 ? C1 C1 C6 116.2(2) 2 2 2 ? C1 C1 C7 79.9(2) 2 2 2 ? C1 C1 C8 59.8(2) 2 2 2 ? C1 C1 C8 54.0(2) 2 2 2 ? C1 C1 C12 96.6(2) 2 2 2 ? C1 C1 C12 128.6(2) 2 2 2 ? C1 C1 H1 73.5 2 2 2 no C1 C1 H2 168.3 2 2 2 no C1 C1 H4 62.4 2 2 2 no C1 C1 H8 48.6 2 2 2 no C1 C1 H8 60.7 2 2 2 no C1 C1 H10 126.3 2 2 2 no C1 C1 H11 115.3 2 2 2 no C1 C1 H11 117.5 2 2 2 no C2 C1 C3 29.5(2) . . . ? C2 C1 C4 60.3(2) . . . ? C2 C1 C5 11.8(2) . . . ? C2 C1 C6 73.0(2) . . . ? C2 C1 C7 61.0(2) . . . ? C2 C1 C8 66.0(2) . . . ? C2 C1 C8 130.3(2) . . . ? C2 C1 C12 73.1(2) . . . ? C2 C1 C12 125.7(2) . . . ? C2 C1 H1 162.0 . . . no C2 C1 H2 68.6 . . . no C2 C1 H4 123.0 . . . no C2 C1 H8 63.7 . . . no C2 C1 H8 146.3 . . . no C2 C1 H10 121.0 . . . no C2 C1 H11 75.9 . . . no C2 C1 H11 134.5 . . . no C3 C1 C4 30.8(2) . . . ? C3 C1 C5 41.2(2) . . . ? C3 C1 C6 43.5(2) . . . ? C3 C1 C7 90.5(2) . . . ? C3 C1 C8 93.6(2) . . . ? C3 C1 C8 110.9(2) . . . ? C3 C1 C12 100.2(2) . . . ? C3 C1 C12 115.9(2) . . . ? C3 C1 H1 167.5 . . . no C3 C1 H2 56.2 . . . no C3 C1 H4 152.4 . . . no C3 C1 H8 86.8 . . . no C3 C1 H8 124.0 . . . no C3 C1 H10 97.0 . . . no C3 C1 H11 97.3 . . . no C3 C1 H11 128.1 . . . no C4 C1 C5 72.0(2) . . . ? C4 C1 C6 12.7(2) . . . ? C4 C1 C7 121.3(3) . . . ? C4 C1 C8 122.8(3) . . . ? C4 C1 C8 88.3(2) . . . ? C4 C1 C12 127.3(3) . . . ? C4 C1 C12 98.4(2) . . . ? C4 C1 H1 137.0 . . . no C4 C1 H2 51.7 . . . no C4 C1 H4 176.7 . . . no C4 C1 H8 112.1 . . . no C4 C1 H8 97.5 . . . no C4 C1 H10 70.5 . . . no C4 C1 H11 117.7 . . . no C4 C1 H11 110.1 . . . no C5 C1 C6 84.7(2) . . . ? C5 C1 C7 49.3(2) . . . ? C5 C1 C8 55.32(13) . . . ? C5 C1 C8 136.3(2) . . . ? C5 C1 C12 62.3(2) . . . ? C5 C1 C12 126.6(2) . . . ? C5 C1 H1 150.4 . . . no C5 C1 H2 74.8 . . . no C5 C1 H4 111.2 . . . no C5 C1 H8 55.4 . . . no C5 C1 H8 152.3 . . . no C5 C1 H10 129.6 . . . no C5 C1 H11 67.4 . . . no C5 C1 H11 132.8 . . . no C6 C1 C7 133.9(2) . . . ? C6 C1 C8 134.7(2) . . . ? C6 C1 C8 79.0(2) . . . ? C6 C1 C12 137.5(2) . . . ? C6 C1 C12 90.3(2) . . . ? C6 C1 H1 124.3 . . . no C6 C1 H2 53.3 . . . no C6 C1 H4 164.1 . . . no C6 C1 H8 122.1 . . . no C6 C1 H8 86.4 . . . no C6 C1 H10 59.8 . . . no C6 C1 H11 124.6 . . . no C6 C1 H11 101.2 . . . no C7 C1 C8 20.9(1) . . . ? C7 C1 C8 133.6(2) . . . ? C7 C1 C12 24.4(2) . . . ? C7 C1 C12 113.5(2) . . . ? C7 C1 H1 101.3 . . . no C7 C1 H2 103.7 . . . no C7 C1 H4 62.0 . . . no C7 C1 H8 37.5 . . . no C7 C1 H8 134.7 . . . no C7 C1 H10 145.5 . . . no C7 C1 H11 42.8 . . . no C7 C1 H11 108.5 . . . no C8 C1 C8 113.8(2) . . . ? C8 C1 C12 43.3(1) . . . ? C8 C1 C12 129.2(2) . . . ? C8 C1 H1 98.9 . . . no C8 C1 H2 122.2 . . . no C8 C1 H4 59.9 . . . no C8 C1 H8 18.0 . . . no C8 C1 H8 118.2 . . . no C8 C1 H10 163.2 . . . no C8 C1 H11 62.8 . . . no C8 C1 H11 121.0 . . . no C8 C1 C12 143.4(2) 2 2 2 ? C8 C1 C12 94.0(2) 2 2 2 ? C8 C1 H1 63.5 2 2 2 no C8 C1 H2 122.6 2 2 2 no C8 C1 H4 88.8 2 2 2 no C8 C1 H8 101.0 2 2 2 no C8 C1 H8 16.2 2 2 2 no C8 C1 H10 74.4 2 2 2 no C8 C1 H11 151.8 2 2 2 no C8 C1 H11 90.4 2 2 2 no C12 C1 C12 89.1(2) . . . ? C12 C1 H1 89.2 . . . no C12 C1 H2 90.5 . . . no C12 C1 H4 55.8 . . . no C12 C1 H8 61.1 . . . no C12 C1 H8 135.0 . . . no C12 C1 H10 121.4 . . . no C12 C1 H11 19.8 . . . no C12 C1 H11 85.0 . . . no C12 C1 H1 55.6 2_565 2_565 2_565 no C12 C1 H2 60.5 2_565 2_565 2_565 no C12 C1 H4 80.3 2_565 2_565 2_565 no C12 C1 H8 146.2 2_565 2_565 2_565 no C12 C1 H8 79.6 2_565 2_565 2_565 no C12 C1 H10 34.0 2_565 2_565 2_565 no C12 C1 H11 72.6 2_565 2_565 2_565 no C12 C1 H11 12.4 2_565 2_565 2_565 no H1 C1 H2 116.0 1_455 1_455 1_455 no H1 C1 H4 39.9 1_455 1_455 1_455 no H1 C1 H8 105.1 1_455 1_455 1_455 no H1 C1 H8 48.7 1_455 1_455 1_455 no H1 C1 H10 71.0 1_455 1_455 1_455 no H1 C1 H11 88.7 1_455 1_455 1_455 no H1 C1 H11 44.0 1_455 1_455 1_455 no H2 C1 H4 129.2 2_665 2_665 2_665 no H2 C1 H8 129.5 2_665 2_665 2_665 no H2 C1 H8 119.5 2_665 2_665 2_665 no H2 C1 H10 55.7 2_665 2_665 2_665 no H2 C1 H11 73.0 2_665 2_665 2_665 no H2 C1 H11 72.3 2_665 2_665 2_665 no H4 C1 H8 70.0 1_455 1_455 1_455 no H4 C1 H8 79.3 1_455 1_455 1_455 no H4 C1 H10 107.2 1_455 1_455 1_455 no H4 C1 H11 64.8 1_455 1_455 1_455 no H4 C1 H11 68.3 1_455 1_455 1_455 no H8 C1 H8 109.4 . . . no H8 C1 H10 174.8 . . . no H8 C1 H11 80.2 . . . no H8 C1 H11 136.5 . . . no H8 C1 H10 65.6 2 2 2 no H8 C1 H11 137.4 2 2 2 no H8 C1 H11 74.8 2 2 2 no H10 C1 H11 102.8 2_565 2_565 2_565 no H10 C1 H11 42.6 2_565 2_565 2_565 no H11 C1 H11 71.2 . . . no O1 C2 O1 153.8(2) . . . ? O1 C2 N1 18.6(2) . . . ? O1 C2 N2 40.17(12) . . . ? O1 C2 C1 11.0(1) . . . ? O1 C2 C3 99.1(3) . . . ? O1 C2 C3 101.2(2) . . . ? O1 C2 C4 68.6(2) . . . ? O1 C2 C5 137.9(3) . . . ? O1 C2 C6 79.9(2) . . . ? O1 C2 C7 48.5(2) . . . ? O1 C2 C8 60.20(13) . . . ? O1 C2 C12 53.96(13) . . . ? O1 C2 H1 125.6 . . . no O1 C2 H1 85.4 . . . no O1 C2 H2 127.6 . . . no O1 C2 H2 78.8 . . . no O1 C2 H3 112.7 . . . no O1 C2 H4 161.1 . . . no O1 C2 H8 65.7 . . . no O1 C2 H11 54.7 . . . no O1 C2 N1 171.6(3) 1_655 1_655 1_655 ? O1 C2 N2 114.2(2) 1_655 1_655 1_655 ? O1 C2 C1 143.1(2) 1_655 1_655 1_655 ? O1 C2 C3 55.4(3) 1_655 1_655 1_655 ? O1 C2 C3 73.85(13) 1_655 1_655 1_655 ? O1 C2 C4 85.9(2) 1_655 1_655 1_655 ? O1 C2 C5 67.9(3) 1_655 1_655 1_655 ? O1 C2 C6 74.7(1) 1_655 1_655 1_655 ? O1 C2 C7 156.9(2) 1_655 1_655 1_655 ? O1 C2 C8 139.2(2) 1_655 1_655 1_655 ? O1 C2 C12 150.7(2) 1_655 1_655 1_655 ? O1 C2 H1 29.0 1_655 1_655 1_655 no O1 C2 H1 90.7 1_655 1_655 1_655 no O1 C2 H2 76.7 1_655 1_655 1_655 no O1 C2 H2 90.9 1_655 1_655 1_655 no O1 C2 H3 90.2 1_655 1_655 1_655 no O1 C2 H4 41.0 1_655 1_655 1_655 no O1 C2 H8 126.4 1_655 1_655 1_655 no O1 C2 H11 143.5 1_655 1_655 1_655 no N1 C2 N2 58.7(3) . . . ? N1 C2 C1 29.6(2) . . . ? N1 C2 C3 117.6(5) . . . ? N1 C2 C3 102.0(3) . . . ? N1 C2 C4 87.1(3) . . . ? N1 C2 C5 119.3(4) . . . ? N1 C2 C6 98.4(3) . . . ? N1 C2 C7 29.9(2) . . . ? N1 C2 C8 44.0(2) . . . ? N1 C2 C12 37.6(2) . . . ? N1 C2 H1 144.2 . . . no N1 C2 H1 85.2 . . . no N1 C2 H2 111.7 . . . no N1 C2 H2 88.7 . . . no N1 C2 H3 95.3 . . . no N1 C2 H4 144.8 . . . no N1 C2 H8 53.9 . . . no N1 C2 H11 43.5 . . . no N2 C2 C1 29.1(1) . . . ? N2 C2 C3 58.9(3) . . . ? N2 C2 C3 99.0(2) . . . ? N2 C2 C4 28.4(1) . . . ? N2 C2 C5 177.3(3) . . . ? N2 C2 C6 39.8(1) . . . ? N2 C2 C7 88.6(2) . . . ? N2 C2 C8 98.2(2) . . . ? N2 C2 C12 90.1(2) . . . ? N2 C2 H1 85.5 . . . no N2 C2 H1 90.9 . . . no N2 C2 H2 149.4 . . . no N2 C2 H2 58.6 . . . no N2 C2 H3 150.2 . . . no N2 C2 H4 153.7 . . . no N2 C2 H8 97.2 . . . no N2 C2 H11 83.1 . . . no C1 C2 C3 88.1(3) . . . ? C1 C2 C3 101.5(2) . . . ? C1 C2 C4 57.6(2) . . . ? C1 C2 C5 148.8(4) . . . ? C1 C2 C6 68.9(2) . . . ? C1 C2 C7 59.5(2) . . . ? C1 C2 C8 70.7(2) . . . ? C1 C2 C12 63.5(2) . . . ? C1 C2 H1 114.6 . . . no C1 C2 H1 87.2 . . . no C1 C2 H2 135.4 . . . no C1 C2 H2 72.1 . . . no C1 C2 H3 123.4 . . . no C1 C2 H4 168.9 . . . no C1 C2 H8 74.4 . . . no C1 C2 H11 61.5 . . . no C3 C2 C3 86.6(3) . . . ? C3 C2 C4 30.5(3) . . . ? C3 C2 C5 123.1(5) . . . ? C3 C2 C6 19.3(3) . . . ? C3 C2 C7 147.5(4) . . . ? C3 C2 C8 149.9(4) . . . ? C3 C2 C12 143.2(4) . . . ? C3 C2 H1 26.5 . . . no C3 C2 H1 95.1 . . . no C3 C2 H2 121.8 . . . no C3 C2 H2 59.5 . . . no C3 C2 H3 143.5 . . . no C3 C2 H4 96.2 . . . no C3 C2 H8 135.4 . . . no C3 C2 H11 127.6 . . . no C3 C2 C4 94.1(2) 2_655 2_655 2_655 ? C3 C2 C5 83.1(3) 2_655 2_655 2_655 ? C3 C2 C6 92.4(2) 2_655 2_655 2_655 ? C3 C2 C7 100.0(2) 2_655 2_655 2_655 ? C3 C2 C8 77.4(2) 2_655 2_655 2_655 ? C3 C2 C12 120.0(2) 2_655 2_655 2_655 ? C3 C2 H1 81.1 2_655 2_655 2_655 no C3 C2 H1 16.9 2_655 2_655 2_655 no C3 C2 H2 111.6 2_655 2_655 2_655 no C3 C2 H2 145.3 2_655 2_655 2_655 no C3 C2 H3 70.5 2_655 2_655 2_655 no C3 C2 H4 68.7 2_655 2_655 2_655 no C3 C2 H8 58.5 2_655 2_655 2_655 no C3 C2 H11 137.6 2_655 2_655 2_655 no C4 C2 C5 153.5(4) . . . ? C4 C2 C6 11.4(2) . . . ? C4 C2 C7 117.0(3) . . . ? C4 C2 C8 124.7(2) . . . ? C4 C2 C12 116.2(2) . . . ? C4 C2 H1 57.1 . . . no C4 C2 H1 94.0 . . . no C4 C2 H2 142.8 . . . no C4 C2 H2 53.1 . . . no C4 C2 H3 164.6 . . . no C4 C2 H4 126.4 . . . no C4 C2 H8 118.5 . . . no C4 C2 H11 105.1 . . . no C5 C2 C6 142.1(3) . . . ? C5 C2 C7 89.4(3) . . . ? C5 C2 C8 80.5(3) . . . ? C5 C2 C12 87.3(3) . . . ? C5 C2 H1 96.6 . . . no C5 C2 H1 90.7 . . . no C5 C2 H2 28.6 . . . no C5 C2 H2 120.4 . . . no C5 C2 H3 29.2 . . . no C5 C2 H4 28.9 . . . no C5 C2 H8 82.4 . . . no C5 C2 H11 94.2 . . . no C6 C2 C7 128.3(2) . . . ? C6 C2 C8 135.2(2) . . . ? C6 C2 C12 126.1(2) . . . ? C6 C2 H1 45.8 . . . no C6 C2 H1 95.6 . . . no C6 C2 H2 135.3 . . . no C6 C2 H2 53.2 . . . no C6 C2 H3 160.0 . . . no C6 C2 H4 115.4 . . . no C6 C2 H8 126.6 . . . no C6 C2 H11 113.2 . . . no C7 C2 C8 23.4(1) . . . ? C7 C2 C12 20.6(2) . . . ? C7 C2 H1 174.1 . . . no C7 C2 H1 85.0 . . . no C7 C2 H2 85.4 . . . no C7 C2 H2 105.0 . . . no C7 C2 H3 66.9 . . . no C7 C2 H4 115.9 . . . no C7 C2 H8 41.5 . . . no C7 C2 H11 37.6 . . . no C8 C2 C12 42.60(13) . . . ? C8 C2 H1 158.5 . . . no C8 C2 H1 63.8 . . . no C8 C2 H2 87.9 . . . no C8 C2 H2 128.1 . . . no C8 C2 H3 52.8 . . . no C8 C2 H4 101.3 . . . no C8 C2 H8 19.2 . . . no C8 C2 H11 60.5 . . . no C12 C2 H1 158.9 . . . no C12 C2 H1 105.6 . . . no C12 C2 H2 74.2 . . . no C12 C2 H2 88.4 . . . no C12 C2 H3 73.0 . . . no C12 C2 H4 116.2 . . . no C12 C2 H8 61.5 . . . no C12 C2 H11 18.1 . . . no H1 C2 H1 95.1 . . . no H1 C2 H2 99.6 . . . no H1 C2 H2 71.7 . . . no H1 C2 H3 118.8 . . . no H1 C2 H4 70.0 . . . no H1 C2 H8 139.5 . . . no H1 C2 H11 140.9 . . . no H1 C2 H2 118.4 2_655 2_655 2_655 no H1 C2 H2 146.9 2_655 2_655 2_655 no H1 C2 H3 71.0 2_655 2_655 2_655 no H1 C2 H4 82.2 2_655 2_655 2_655 no H1 C2 H8 44.6 2_655 2_655 2_655 no H1 C2 H11 122.2 2_655 2_655 2_655 no H2 C2 H2 94.1 . . . no H2 C2 H3 49.5 . . . no H2 C2 H4 49.4 . . . no H2 C2 H8 98.0 . . . no H2 C2 H11 73.9 . . . no H2 C2 H3 142.0 2_665 2_665 2_665 no H2 C2 H4 118.8 2_665 2_665 2_665 no H2 C2 H8 142.5 2_665 2_665 2_665 no H2 C2 H11 70.4 2_665 2_665 2_665 no H3 C2 H4 49.5 . . . no H3 C2 H8 53.3 . . . no H3 C2 H11 86.8 . . . no H4 C2 H8 95.6 . . . no H4 C2 H11 122.0 . . . no H8 C2 H11 79.1 . . . no O1 C3 N1 136.0(2) 1_655 1_655 1_655 ? O1 C3 N2 162.5(2) 1_655 1_655 1_655 ? O1 C3 C1 165.9(2) 1_655 1_655 1_655 ? O1 C3 C2 104.5(3) 1_655 1_655 1_655 ? O1 C3 C2 72.4(1) 1_655 1_655 1_655 ? O1 C3 C4 135.1(4) 1_655 1_655 1_655 ? O1 C3 C5 74.6(2) 1_655 1_655 1_655 ? O1 C3 C6 104.9(2) 1_655 1_655 1_655 ? O1 C3 C7 125.5(2) 1_655 1_655 1_655 ? O1 C3 H1 15.9 1_655 1_655 1_655 no O1 C3 H2 76.7 1_655 1_655 1_655 no O1 C3 H2 111.8 1_655 1_655 1_655 no O1 C3 H3 83.7 1_655 1_655 1_655 no O1 C3 H3 83.1 1_655 1_655 1_655 no O1 C3 H4 51.5 1_655 1_655 1_655 no O1 C3 H4 103.6 1_655 1_655 1_655 no O1 C3 H5 115.7 1_655 1_655 1_655 no O1 C3 H6 99.5 1_655 1_655 1_655 no O1 C3 H7 84.7 1_655 1_655 1_655 no O1 C3 H8 45.1 1_655 1_655 1_655 no O1 C3 H11 44.0 1_655 1_655 1_655 no N1 C3 N2 60.7(2) . . . ? N1 C3 C1 30.8(1) . . . ? N1 C3 C2 31.7(3) . . . ? N1 C3 C2 99.0(2) . . . ? N1 C3 C4 88.6(3) . . . ? N1 C3 C5 61.8(2) . . . ? N1 C3 C6 119.0(3) . . . ? N1 C3 C7 10.59(13) . . . ? N1 C3 H1 151.6 . . . no N1 C3 H2 64.2 . . . no N1 C3 H2 87.2 . . . no N1 C3 H3 52.4 . . . no N1 C3 H3 113.5 . . . no N1 C3 H4 84.4 . . . no N1 C3 H4 85.1 . . . no N1 C3 H5 107.5 . . . no N1 C3 H6 122.6 . . . no N1 C3 H7 136.9 . . . no N1 C3 H8 152.6 . . . no N1 C3 H11 138.9 . . . no N2 C3 C1 29.91(13) . . . ? N2 C3 C2 92.4(3) . . . ? N2 C3 C2 102.4(2) . . . ? N2 C3 C4 27.9(3) . . . ? N2 C3 C5 122.4(3) . . . ? N2 C3 C6 58.4(2) . . . ? N2 C3 C7 71.3(2) . . . ? N2 C3 H1 147.7 . . . no N2 C3 H2 120.6 . . . no N2 C3 H2 69.3 . . . no N2 C3 H3 112.2 . . . no N2 C3 H3 84.0 . . . no N2 C3 H4 144.5 . . . no N2 C3 H4 69.0 . . . no N2 C3 H5 47.0 . . . no N2 C3 H6 66.7 . . . no N2 C3 H7 77.8 . . . no N2 C3 H8 118.2 . . . no N2 C3 H11 130.7 . . . no C1 C3 C2 62.5(3) . . . ? C1 C3 C2 101.9(2) . . . ? C1 C3 C4 57.8(3) . . . ? C1 C3 C5 92.6(2) . . . ? C1 C3 C6 88.3(2) . . . ? C1 C3 C7 41.4(2) . . . ? C1 C3 H1 177.2 . . . no C1 C3 H2 93.1 . . . no C1 C3 H2 77.0 . . . no C1 C3 H3 82.6 . . . no C1 C3 H3 99.1 . . . no C1 C3 H4 114.9 . . . no C1 C3 H4 74.5 . . . no C1 C3 H5 76.8 . . . no C1 C3 H6 94.6 . . . no C1 C3 H7 106.9 . . . no C1 C3 H8 141.3 . . . no C1 C3 H11 145.0 . . . no C2 C3 C2 93.4(3) . . . ? C2 C3 C4 120.3(5) . . . ? C2 C3 C5 30.1(3) . . . ? C2 C3 C6 150.6(4) . . . ? C2 C3 C7 21.1(3) . . . ? C2 C3 H1 119.9 . . . no C2 C3 H2 36.1 . . . no C2 C3 H2 98.6 . . . no C2 C3 H3 22.4 . . . no C2 C3 H3 121.9 . . . no C2 C3 H4 53.1 . . . no C2 C3 H4 97.2 . . . no C2 C3 H5 139.1 . . . no C2 C3 H6 148.4 . . . no C2 C3 H7 164.7 . . . no C2 C3 H8 137.4 . . . no C2 C3 H11 117.7 . . . no C2 C3 C4 100.3(3) 2_655 2_655 2_655 ? C2 C3 C5 87.7(2) 2_655 2_655 2_655 ? C2 C3 C6 95.4(2) 2_655 2_655 2_655 ? C2 C3 C7 97.9(2) 2_655 2_655 2_655 ? C2 C3 H1 76.8 2_655 2_655 2_655 no C2 C3 H2 106.4 2_655 2_655 2_655 no C2 C3 H2 165.6 2_655 2_655 2_655 no C2 C3 H3 79.0 2_655 2_655 2_655 no C2 C3 H3 33.2 2_655 2_655 2_655 no C2 C3 H4 74.8 2_655 2_655 2_655 no C2 C3 H4 33.5 2_655 2_655 2_655 no C2 C3 H5 91.8 2_655 2_655 2_655 no C2 C3 H6 113.5 2_655 2_655 2_655 no C2 C3 H7 77.6 2_655 2_655 2_655 no C2 C3 H8 53.6 2_655 2_655 2_655 no C2 C3 H11 112.8 2_655 2_655 2_655 no C4 C3 C5 150.3(4) . . . ? C4 C3 C6 30.4(3) . . . ? C4 C3 C7 99.2(3) . . . ? C4 C3 H1 119.8 . . . no C4 C3 H2 144.2 . . . no C4 C3 H2 66.8 . . . no C4 C3 H3 139.7 . . . no C4 C3 H3 71.3 . . . no C4 C3 H4 170.7 . . . no C4 C3 H4 69.6 . . . no C4 C3 H5 19.7 . . . no C4 C3 H6 41.6 . . . no C4 C3 H7 51.0 . . . no C4 C3 H8 94.2 . . . no C4 C3 H11 109.5 . . . no C5 C3 C6 176.6(3) . . . ? C5 C3 C7 51.2(2) . . . ? C5 C3 H1 89.9 . . . no C5 C3 H2 19.3 . . . no C5 C3 H2 106.6 . . . no C5 C3 H3 14.9 . . . no C5 C3 H3 120.9 . . . no C5 C3 H4 24.2 . . . no C5 C3 H4 107.6 . . . no C5 C3 H5 169.0 . . . no C5 C3 H6 155.6 . . . no C5 C3 H7 157.5 . . . no C5 C3 H8 113.1 . . . no C5 C3 H11 93.2 . . . no C6 C3 C7 129.5(2) . . . ? C6 C3 H1 89.4 . . . no C6 C3 H2 157.4 . . . no C6 C3 H2 70.3 . . . no C6 C3 H3 168.0 . . . no C6 C3 H3 62.2 . . . no C6 C3 H4 156.1 . . . no C6 C3 H4 75.8 . . . no C6 C3 H5 13.0 . . . no C6 C3 H6 21.0 . . . no C6 C3 H7 23.6 . . . no C6 C3 H8 67.8 . . . no C6 C3 H11 84.3 . . . no C7 C3 H1 141.0 . . . no C7 C3 H2 54.3 . . . no C7 C3 H2 90.6 . . . no C7 C3 H3 42.3 . . . no C7 C3 H3 117.8 . . . no C7 C3 H4 74.1 . . . no C7 C3 H4 89.7 . . . no C7 C3 H5 118.1 . . . no C7 C3 H6 131.5 . . . no C7 C3 H7 147.1 . . . no C7 C3 H8 150.5 . . . no C7 C3 H11 132.3 . . . no H1 C3 H2 89.6 . . . no H1 C3 H2 103.6 . . . no H1 C3 H3 99.5 . . . no H1 C3 H3 78.5 . . . no H1 C3 H4 67.3 . . . no H1 C3 H4 103.5 . . . no H1 C3 H5 100.7 . . . no H1 C3 H6 83.7 . . . no H1 C3 H7 70.4 . . . no H1 C3 H8 36.1 . . . no H1 C3 H11 36.0 . . . no H2 C3 H2 88.0 . . . no H2 C3 H3 32.1 . . . no H2 C3 H3 139.4 . . . no H2 C3 H4 35.3 . . . no H2 C3 H4 126.3 . . . no H2 C3 H5 160.8 . . . no H2 C3 H6 136.7 . . . no H2 C3 H7 158.5 . . . no H2 C3 H8 120.8 . . . no H2 C3 H11 81.7 . . . no H2 C3 H3 114.7 2_665 2_665 2_665 no H2 C3 H3 132.4 2_665 2_665 2_665 no H2 C3 H4 118.9 2_665 2_665 2_665 no H2 C3 H4 135.8 2_665 2_665 2_665 no H2 C3 H5 74.0 2_665 2_665 2_665 no H2 C3 H6 52.8 2_665 2_665 2_665 no H2 C3 H7 88.9 2_665 2_665 2_665 no H2 C3 H8 118.9 2_665 2_665 2_665 no H2 C3 H11 68.4 2_665 2_665 2_665 no H3 C3 H3 111.6 . . . no H3 C3 H4 32.3 . . . no H3 C3 H4 94.2 . . . no H3 C3 H5 155.2 . . . no H3 C3 H6 167.5 . . . no H3 C3 H7 156.1 . . . no H3 C3 H8 115.5 . . . no H3 C3 H11 107.6 . . . no H3 C3 H4 105.8 2_655 2_655 2_655 no H3 C3 H4 28.4 2_655 2_655 2_655 no H3 C3 H5 59.3 2_655 2_655 2_655 no H3 C3 H6 80.9 2_655 2_655 2_655 no H3 C3 H7 46.2 2_655 2_655 2_655 no H3 C3 H8 43.2 2_655 2_655 2_655 no H3 C3 H11 107.3 2_655 2_655 2_655 no H4 C3 H4 103.5 . . . no H4 C3 H5 163.5 . . . no H4 C3 H6 147.6 . . . no H4 C3 H7 133.5 . . . no H4 C3 H8 89.2 . . . no H4 C3 H11 79.8 . . . no H4 C3 H5 67.2 2_655 2_655 2_655 no H4 C3 H6 96.8 2_655 2_655 2_655 no H4 C3 H7 68.5 2_655 2_655 2_655 no H4 C3 H8 70.5 2_655 2_655 2_655 no H4 C3 H11 135.4 2_655 2_655 2_655 no H5 C3 H6 31.5 . . . no H5 C3 H7 31.3 . . . no H5 C3 H8 75.0 . . . no H5 C3 H11 97.2 . . . no H6 C3 H7 36.2 . . . no H6 C3 H8 74.1 . . . no H6 C3 H11 68.1 . . . no H7 C3 H8 44.4 . . . no H7 C3 H11 77.4 . . . no H8 C3 H11 65.1 2_655 2_655 2_655 no O1 C4 N1 40.76(12) . . . ? O1 C4 N2 21.8(2) . . . ? O1 C4 C1 9.5(2) . . . ? O1 C4 C2 71.6(2) . . . ? O1 C4 C3 100.8(3) . . . ? O1 C4 C5 81.8(1) . . . ? O1 C4 C6 137.9(4) . . . ? O1 C4 H1 126.7 . . . no O1 C4 H2 90.3 . . . no O1 C4 H3 113.7 . . . no O1 C4 H4 83.8 . . . no O1 C4 H5 110.2 . . . no O1 C4 H6 135.2 . . . no O1 C4 H7 153.7 . . . no O1 C4 H10 65.0 . . . no N1 C4 N2 62.6(3) . . . ? N1 C4 C1 31.3(2) . . . ? N1 C4 C2 30.9(1) . . . ? N1 C4 C3 60.1(3) . . . ? N1 C4 C5 41.02(13) . . . ? N1 C4 C6 177.8(4) . . . ? N1 C4 H1 86.0 . . . no N1 C4 H2 86.2 . . . no N1 C4 H3 109.7 . . . no N1 C4 H4 84.6 . . . no N1 C4 H5 150.4 . . . no N1 C4 H6 149.6 . . . no N1 C4 H7 153.2 . . . no N1 C4 H10 98.6 . . . no N2 C4 C1 31.3(2) . . . ? N2 C4 C2 93.4(3) . . . ? N2 C4 C3 122.6(5) . . . ? N2 C4 C5 103.6(3) . . . ? N2 C4 C6 116.1(5) . . . ? N2 C4 H1 148.5 . . . no N2 C4 H2 91.3 . . . no N2 C4 H3 112.0 . . . no N2 C4 H4 86.0 . . . no N2 C4 H5 88.8 . . . no N2 C4 H6 117.5 . . . no N2 C4 H7 135.9 . . . no N2 C4 H10 47.7 . . . no C1 C4 C2 62.2(2) . . . ? C1 C4 C3 91.3(3) . . . ? C1 C4 C5 72.3(2) . . . ? C1 C4 C6 147.4(4) . . . ? C1 C4 H1 117.2 . . . no C1 C4 H2 88.9 . . . no C1 C4 H3 114.2 . . . no C1 C4 H4 84.1 . . . no C1 C4 H5 119.7 . . . no C1 C4 H6 141.1 . . . no C1 C4 H7 160.1 . . . no C1 C4 H10 72.4 . . . no C2 C4 C3 29.2(3) . . . ? C2 C4 C5 10.2(2) . . . ? C2 C4 C6 150.4(4) . . . ? C2 C4 H1 55.1 . . . no C2 C4 H2 85.2 . . . no C2 C4 H3 99.0 . . . no C2 C4 H4 85.9 . . . no C2 C4 H5 171.9 . . . no C2 C4 H6 134.9 . . . no C2 C4 H7 126.0 . . . no C2 C4 H10 124.1 . . . no C3 C4 C5 19.1(3) . . . ? C3 C4 C6 121.3(5) . . . ? C3 C4 H1 25.9 . . . no C3 C4 H2 86.5 . . . no C3 C4 H3 86.0 . . . no C3 C4 H4 87.3 . . . no C3 C4 H5 147.4 . . . no C3 C4 H6 112.3 . . . no C3 C4 H7 98.0 . . . no C3 C4 H10 144.3 . . . no C5 C4 C6 140.2(4) . . . ? C5 C4 H1 45.0 . . . no C5 C4 H2 84.4 . . . no C5 C4 H3 95.6 . . . no C5 C4 H4 87.4 . . . no C5 C4 H5 165.8 . . . no C5 C4 H6 126.8 . . . no C5 C4 H7 116.7 . . . no C5 C4 H10 131.1 . . . no C6 C4 H1 95.4 . . . no C6 C4 H2 92.1 . . . no C6 C4 H3 72.4 . . . no C6 C4 H4 97.1 . . . no C6 C4 H5 28.8 . . . no C6 C4 H6 28.9 . . . no C6 C4 H7 28.9 . . . no C6 C4 H10 79.3 . . . no H1 C4 H2 88.1 . . . no H1 C4 H3 75.3 . . . no H1 C4 H4 89.4 . . . no H1 C4 H5 122.1 . . . no H1 C4 H6 90.2 . . . no H1 C4 H7 73.1 . . . no H1 C4 H10 149.4 . . . no H2 C4 H3 155.8 2_665 2_665 2_665 no H2 C4 H4 170.6 2_665 2_665 2_665 no H2 C4 H5 102.5 2_665 2_665 2_665 no H2 C4 H6 63.5 2_665 2_665 2_665 no H2 C4 H7 109.1 2_665 2_665 2_665 no H2 C4 H10 62.3 2_665 2_665 2_665 no H3 C4 H4 30.1 2_655 2_655 2_655 no H3 C4 H5 72.9 2_655 2_655 2_655 no H3 C4 H6 98.4 2_655 2_655 2_655 no H3 C4 H7 49.5 2_655 2_655 2_655 no H3 C4 H10 129.5 2_655 2_655 2_655 no H4 C4 H5 86.5 2_655 2_655 2_655 no H4 C4 H6 125.6 2_655 2_655 2_655 no H4 C4 H7 78.8 2_655 2_655 2_655 no H4 C4 H10 121.0 2_655 2_655 2_655 no H5 C4 H6 49.4 . . . no H5 C4 H7 49.5 . . . no H5 C4 H10 62.7 . . . no H6 C4 H7 49.4 . . . no H6 C4 H10 70.6 . . . no H7 C4 H10 107.9 . . . no O1 C5 O3 131.5(2) 1_655 1_655 1_655 ? O1 C5 N1 117.9(2) 1_655 1_655 1_655 ? O1 C5 C1 108.2(2) 1_655 1_655 1_655 ? O1 C5 C2 88.9(3) 1_655 1_655 1_655 ? O1 C5 C3 62.2(2) 1_655 1_655 1_655 ? O1 C5 C4 72.8(1) 1_655 1_655 1_655 ? O1 C5 C7 147.8(2) 1_655 1_655 1_655 ? O1 C5 C8 148.5(2) 1_655 1_655 1_655 ? O1 C5 C11 69.43(13) 1_655 1_655 1_655 ? O1 C5 C12 152.4(2) 1_655 1_655 1_655 ? O1 C5 H1 38.8 1_655 1_655 1_655 no O1 C5 H2 102.6 1_655 1_655 1_655 no O1 C5 H3 134.4 1_655 1_655 1_655 no O1 C5 H4 26.9 1_655 1_655 1_655 no O1 C5 H6 125.7 1_655 1_655 1_655 no O1 C5 H7 107.1 1_655 1_655 1_655 no O1 C5 H8 131.2 1_655 1_655 1_655 no O3 C5 N1 110.6(2) 2_554 2_554 2_554 ? O3 C5 C1 120.2(2) 2_554 2_554 2_554 ? O3 C5 C2 139.3(3) 2_554 2_554 2_554 ? O3 C5 C3 164.5(2) 2_554 2_554 2_554 ? O3 C5 C4 154.6(2) 2_554 2_554 2_554 ? O3 C5 C7 80.7(2) 2_554 2_554 2_554 ? O3 C5 C8 72.2(2) 2_554 2_554 2_554 ? O3 C5 C11 63.0(2) 2_554 2_554 2_554 ? O3 C5 C12 71.4(2) 2_554 2_554 2_554 ? O3 C5 H1 167.3 2_554 2_554 2_554 no O3 C5 H2 62.5 2_554 2_554 2_554 no O3 C5 H3 50.0 2_554 2_554 2_554 no O3 C5 H4 110.7 2_554 2_554 2_554 no O3 C5 H6 42.1 2_554 2_554 2_554 no O3 C5 H7 73.5 2_554 2_554 2_554 no O3 C5 H8 81.9 2_554 2_554 2_554 no N1 C5 C1 9.73(12) . . . ? N1 C5 C2 29.1(2) . . . ? N1 C5 C3 55.9(2) . . . ? N1 C5 C4 45.4(1) . . . ? N1 C5 C7 30.14(13) . . . ? N1 C5 C8 46.8(1) . . . ? N1 C5 C11 164.4(2) . . . ? N1 C5 C12 41.9(1) . . . ? N1 C5 H1 79.5 . . . no N1 C5 H2 103.3 . . . no N1 C5 H3 85.3 . . . no N1 C5 H4 135.3 . . . no N1 C5 H6 96.5 . . . no N1 C5 H7 90.8 . . . no N1 C5 H8 51.4 . . . no C1 C5 C2 19.4(2) . . . ? C1 C5 C3 46.2(2) . . . ? C1 C5 C4 35.66(13) . . . ? C1 C5 C7 39.9(1) . . . ? C1 C5 C8 55.6(1) . . . ? C1 C5 C11 164.4(2) . . . ? C1 C5 C12 50.41(13) . . . ? C1 C5 H1 69.8 . . . no C1 C5 H2 105.6 . . . no C1 C5 H3 93.3 . . . no C1 C5 H4 127.0 . . . no C1 C5 H6 102.6 . . . no C1 C5 H7 95.3 . . . no C1 C5 H8 57.9 . . . no C2 C5 C3 26.8(2) . . . ? C2 C5 C4 16.3(2) . . . ? C2 C5 C7 59.2(3) . . . ? C2 C5 C8 73.2(3) . . . ? C2 C5 C11 152.2(3) . . . ? C2 C5 C12 68.4(3) . . . ? C2 C5 H1 50.4 . . . no C2 C5 H2 109.7 . . . no C2 C5 H3 108.6 . . . no C2 C5 H4 109.2 . . . no C2 C5 H6 114.6 . . . no C2 C5 H7 102.7 . . . no C2 C5 H8 71.7 . . . no C3 C5 C4 10.6(1) . . . ? C3 C5 C7 86.1(2) . . . ? C3 C5 C8 98.5(2) . . . ? C3 C5 C11 127.6(2) . . . ? C3 C5 C12 93.5(2) . . . ? C3 C5 H1 23.6 . . . no C3 C5 H2 110.6 . . . no C3 C5 H3 128.9 . . . no C3 C5 H4 84.5 . . . no C3 C5 H6 126.6 . . . no C3 C5 H7 111.8 . . . no C3 C5 H8 92.9 . . . no C4 C5 C7 75.5(2) . . . ? C4 C5 C8 88.9(2) . . . ? C4 C5 C11 137.2(2) . . . ? C4 C5 C12 83.2(2) . . . ? C4 C5 H1 34.1 . . . no C4 C5 H2 109.7 . . . no C4 C5 H3 122.0 . . . no C4 C5 H4 94.7 . . . no C4 C5 H6 121.6 . . . no C4 C5 H7 109.7 . . . no C4 C5 H8 85.2 . . . no C7 C5 C8 24.26(12) . . . ? C7 C5 C11 142.0(2) . . . ? C7 C5 C12 20.56(12) . . . ? C7 C5 H1 109.6 . . . no C7 C5 H2 93.1 . . . no C7 C5 H3 61.7 . . . no C7 C5 H4 156.6 . . . no C7 C5 H6 76.6 . . . no C7 C5 H7 78.5 . . . no C7 C5 H8 39.1 . . . no C8 C5 C11 133.8(2) . . . ? C8 C5 C12 40.14(13) . . . ? C8 C5 H1 120.2 . . . no C8 C5 H2 107.8 . . . no C8 C5 H3 39.0 . . . no C8 C5 H4 137.9 . . . no C8 C5 H6 85.7 . . . no C8 C5 H7 54.5 . . . no C8 C5 H8 18.5 . . . no C11 C5 C12 125.6(2) 1_655 1_655 1_655 ? C11 C5 H1 105.2 1_655 1_655 1_655 no C11 C5 H2 61.2 1_655 1_655 1_655 no C11 C5 H3 99.0 1_655 1_655 1_655 no C11 C5 H4 57.4 1_655 1_655 1_655 no C11 C5 H6 69.1 1_655 1_655 1_655 no C11 C5 H7 100.2 1_655 1_655 1_655 no C11 C5 H8 135.7 1_655 1_655 1_655 no C12 C5 H1 115.8 . . . no C12 C5 H2 72.5 . . . no C12 C5 H3 70.3 . . . no C12 C5 H4 177.0 . . . no C12 C5 H6 57.2 . . . no C12 C5 H7 93.5 . . . no C12 C5 H8 57.6 . . . no H1 C5 H2 108.5 . . . no H1 C5 H3 141.1 . . . no H1 C5 H4 62.6 . . . no H1 C5 H6 131.4 . . . no H1 C5 H7 115.0 . . . no H1 C5 H8 110.7 . . . no H2 C5 H3 109.7 . . . no H2 C5 H4 110.3 . . . no H2 C5 H6 24.8 . . . no H2 C5 H7 136.0 . . . no H2 C5 H8 126.0 . . . no H3 C5 H4 109.2 . . . no H3 C5 H6 85.5 . . . no H3 C5 H7 29.3 . . . no H3 C5 H8 37.0 . . . no H4 C5 H6 125.8 . . . no H4 C5 H7 85.2 . . . no H4 C5 H8 120.1 . . . no H6 C5 H7 113.4 2_665 2_665 2_665 no H6 C5 H8 103.0 2_665 2_665 2_665 no H7 C5 H8 41.0 2_655 2_655 2_655 no O2 C6 O2 59.9(2) 2_655 2_655 2_655 ? O2 C6 O3 107.1(2) 2_655 2_655 2_655 ? O2 C6 O3 91.1(2) 2_655 2_655 2_655 ? O2 C6 N2 159.5(2) 2_655 2_655 2_655 ? O2 C6 N3 125.0(2) 2_655 2_655 2_655 ? O2 C6 C1 150.5(2) 2_655 2_655 2_655 ? O2 C6 C2 113.6(2) 2_655 2_655 2_655 ? O2 C6 C3 103.6(2) 2_655 2_655 2_655 ? O2 C6 C4 131.3(4) 2_655 2_655 2_655 ? O2 C6 H1 80.4 2_655 2_655 2_655 no O2 C6 H2 116.3 2_655 2_655 2_655 no O2 C6 H3 74.0 2_655 2_655 2_655 no O2 C6 H5 112.4 2_655 2_655 2_655 no O2 C6 H6 79.7 2_655 2_655 2_655 no O2 C6 H7 32.0 2_655 2_655 2_655 no O2 C6 H8 40.6 2_655 2_655 2_655 no O2 C6 H9 59.7 2_655 2_655 2_655 no O2 C6 H10 147.7 2_655 2_655 2_655 no O2 C6 H10 58.6 2_655 2_655 2_655 no O2 C6 O3 88.3(2) 1_666 1_666 1_666 ? O2 C6 O3 34.34(11) 1_666 1_666 1_666 ? O2 C6 N2 138.4(3) 1_666 1_666 1_666 ? O2 C6 N3 103.0(2) 1_666 1_666 1_666 ? O2 C6 C1 142.1(2) 1_666 1_666 1_666 ? O2 C6 C2 137.3(2) 1_666 1_666 1_666 ? O2 C6 C3 132.4(2) 1_666 1_666 1_666 ? O2 C6 C4 144.4(4) 1_666 1_666 1_666 ? O2 C6 H1 116.4 1_666 1_666 1_666 no O2 C6 H2 83.8 1_666 1_666 1_666 no O2 C6 H3 129.4 1_666 1_666 1_666 no O2 C6 H5 89.8 1_666 1_666 1_666 no O2 C6 H6 35.3 1_666 1_666 1_666 no O2 C6 H7 91.4 1_666 1_666 1_666 no O2 C6 H8 99.1 1_666 1_666 1_666 no O2 C6 H9 78.2 1_666 1_666 1_666 no O2 C6 H10 88.0 1_666 1_666 1_666 no O2 C6 H10 38.7 1_666 1_666 1_666 no O3 C6 O3 92.5(2) 2 2 2 ? O3 C6 N2 85.4(2) 2 2 2 ? O3 C6 N3 19.07(8) 2 2 2 ? O3 C6 C1 94.8(2) 2 2 2 ? O3 C6 C2 129.8(2) 2 2 2 ? O3 C6 C3 137.9(2) 2 2 2 ? O3 C6 C4 113.0(3) 2 2 2 ? O3 C6 H1 153.7 2 2 2 no O3 C6 H2 123.4 2 2 2 no O3 C6 H3 86.1 2 2 2 no O3 C6 H5 5.5 2 2 2 no O3 C6 H6 111.3 2 2 2 no O3 C6 H7 104.7 2 2 2 no O3 C6 H8 121.7 2 2 2 no O3 C6 H9 49.8 2 2 2 no O3 C6 H10 65.1 2 2 2 no O3 C6 H10 57.6 2 2 2 no O3 C6 N2 104.9(2) 1_666 1_666 1_666 ? O3 C6 N3 97.7(2) 1_666 1_666 1_666 ? O3 C6 C1 107.8(2) 1_666 1_666 1_666 ? O3 C6 C2 114.2(2) 1_666 1_666 1_666 ? O3 C6 C3 115.1(2) 1_666 1_666 1_666 ? O3 C6 C4 113.2(3) 1_666 1_666 1_666 ? O3 C6 H1 112.8 1_666 1_666 1_666 no O3 C6 H2 53.9 1_666 1_666 1_666 no O3 C6 H3 163.7 1_666 1_666 1_666 no O3 C6 H5 90.7 1_666 1_666 1_666 no O3 C6 H6 19.8 1_666 1_666 1_666 no O3 C6 H7 123.0 1_666 1_666 1_666 no O3 C6 H8 124.4 1_666 1_666 1_666 no O3 C6 H9 106.8 1_666 1_666 1_666 no O3 C6 H10 59.4 1_666 1_666 1_666 no O3 C6 H10 65.8 1_666 1_666 1_666 no N2 C6 N3 66.3(2) . . . ? N2 C6 C1 9.99(13) . . . ? N2 C6 C2 48.1(2) . . . ? N2 C6 C3 58.2(2) . . . ? N2 C6 C4 29.9(3) . . . ? N2 C6 H1 81.5 . . . no N2 C6 H2 66.1 . . . no N2 C6 H3 91.2 . . . no N2 C6 H5 80.8 . . . no N2 C6 H6 111.5 . . . no N2 C6 H7 129.9 . . . no N2 C6 H8 119.0 . . . no N2 C6 H9 125.0 . . . no N2 C6 H10 52.3 . . . no N2 C6 H10 139.9 . . . no N3 C6 C1 75.7(2) 2 2 2 ? N3 C6 C2 111.5(2) 2 2 2 ? N3 C6 C3 120.4(2) 2 2 2 ? N3 C6 C4 94.1(3) 2 2 2 ? N3 C6 H1 140.5 2 2 2 no N3 C6 H2 112.4 2 2 2 no N3 C6 H3 86.2 2 2 2 no N3 C6 H5 14.9 2 2 2 no N3 C6 H6 117.6 2 2 2 no N3 C6 H7 115.9 2 2 2 no N3 C6 H8 129.3 2 2 2 no N3 C6 H9 65.8 2 2 2 no N3 C6 H10 54.6 2 2 2 no N3 C6 H10 76.2 2 2 2 no C1 C6 C2 38.12(12) . . . ? C1 C6 C3 48.2(2) . . . ? C1 C6 C4 19.9(3) . . . ? C1 C6 H1 71.6 . . . no C1 C6 H2 63.1 . . . no C1 C6 H3 88.5 . . . no C1 C6 H5 90.4 . . . no C1 C6 H6 111.0 . . . no C1 C6 H7 123.7 . . . no C1 C6 H8 110.8 . . . no C1 C6 H9 130.7 . . . no C1 C6 H10 60.0 . . . no C1 C6 H10 149.9 . . . no C2 C6 C3 10.1(1) . . . ? C2 C6 C4 18.3(3) . . . ? C2 C6 H1 33.5 . . . no C2 C6 H2 60.5 . . . no C2 C6 H3 78.4 . . . no C2 C6 H5 126.4 . . . no C2 C6 H6 104.0 . . . no C2 C6 H7 95.3 . . . no C2 C6 H8 78.1 . . . no C2 C6 H9 138.7 . . . no C2 C6 H10 92.0 . . . no C2 C6 H10 172.0 . . . no C3 C6 C4 28.3(3) . . . ? C3 C6 H1 23.4 . . . no C3 C6 H2 63.2 . . . no C3 C6 H3 75.4 . . . no C3 C6 H5 135.2 . . . no C3 C6 H6 101.9 . . . no C3 C6 H7 86.7 . . . no C3 C6 H8 69.0 . . . no C3 C6 H9 135.3 . . . no C3 C6 H10 101.2 . . . no C3 C6 H10 161.9 . . . no C4 C6 H1 51.7 . . . no C4 C6 H2 60.7 . . . no C4 C6 H3 82.1 . . . no C4 C6 H5 109.0 . . . no C4 C6 H6 109.1 . . . no C4 C6 H7 108.9 . . . no C4 C6 H8 93.4 . . . no C4 C6 H9 137.4 . . . no C4 C6 H10 76.9 . . . no C4 C6 H10 169.8 . . . no H1 C6 H2 71.1 . . . no H1 C6 H3 71.6 . . . no H1 C6 H5 153.6 . . . no H1 C6 H6 94.7 . . . no H1 C6 H7 68.0 . . . no H1 C6 H8 49.4 . . . no H1 C6 H9 123.4 . . . no H1 C6 H10 121.2 . . . no H1 C6 H10 138.5 . . . no H2 C6 H3 138.6 2_665 2_665 2_665 no H2 C6 H5 118.3 2_665 2_665 2_665 no H2 C6 H6 48.9 2_665 2_665 2_665 no H2 C6 H7 131.3 2_665 2_665 2_665 no H2 C6 H8 114.9 2_665 2_665 2_665 no H2 C6 H9 160.7 2_665 2_665 2_665 no H2 C6 H10 58.7 2_665 2_665 2_665 no H2 C6 H10 119.6 2_665 2_665 2_665 no H3 C6 H5 89.3 2_655 2_655 2_655 no H3 C6 H6 151.9 2_655 2_655 2_655 no H3 C6 H7 42.6 2_655 2_655 2_655 no H3 C6 H8 45.6 2_655 2_655 2_655 no H3 C6 H9 60.4 2_655 2_655 2_655 no H3 C6 H10 133.0 2_655 2_655 2_655 no H3 C6 H10 100.2 2_655 2_655 2_655 no H5 C6 H6 110.0 . . . no H5 C6 H7 110.0 . . . no H5 C6 H8 126.6 . . . no H5 C6 H9 55.3 . . . no H5 C6 H10 59.8 . . . no H5 C6 H10 61.3 . . . no H6 C6 H7 109.8 . . . no H6 C6 H8 106.8 . . . no H6 C6 H9 113.5 . . . no H6 C6 H10 75.1 . . . no H6 C6 H10 73.4 . . . no H7 C6 H8 18.7 . . . no H7 C6 H9 56.7 . . . no H7 C6 H10 169.8 . . . no H7 C6 H10 78.8 . . . no H8 C6 H9 75.2 2_655 2_655 2_655 no H8 C6 H10 170.1 2_655 2_655 2_655 no H8 C6 H10 95.3 2_655 2_655 2_655 no H9 C6 H10 113.3 1_656 1_656 1_656 no H9 C6 H10 41.2 1_656 1_656 1_656 no H10 C6 H10 94.6 2_565 2_565 2_565 no O1 C7 N1 58.7(2) . . . ? O1 C7 N2 37.99(12) . . . ? O1 C7 N3 118.4(2) . . . ? O1 C7 C1 27.9(1) . . . ? O1 C7 C2 87.4(2) . . . ? O1 C7 C3 76.0(2) . . . ? O1 C7 C5 118.7(2) . . . ? O1 C7 C8 111.4(3) . . . ? O1 C7 C9 120.4(2) . . . ? O1 C7 C10 119.7(2) . . . ? O1 C7 C11 111.1(2) . . . ? O1 C7 C12 97.3(3) . . . ? O1 C7 H2 124.5 . . . no O1 C7 H3 133.4 . . . no O1 C7 H4 50.0 . . . no O1 C7 H8 99.7 . . . no O1 C7 H10 107.5 . . . no O1 C7 H11 83.7 . . . no N1 C7 N2 20.8(2) . . . ? N1 C7 N3 139.4(3) . . . ? N1 C7 C1 30.8(2) . . . ? N1 C7 C2 28.7(2) . . . ? N1 C7 C3 17.3(2) . . . ? N1 C7 C5 60.1(2) . . . ? N1 C7 C8 119.4(5) . . . ? N1 C7 C9 150.9(4) . . . ? N1 C7 C10 178.3(3) . . . ? N1 C7 C11 149.4(4) . . . ? N1 C7 C12 119.3(5) . . . ? N1 C7 H2 68.9 . . . no N1 C7 H3 77.3 . . . no N1 C7 H4 108.7 . . . no N1 C7 H8 94.3 . . . no N1 C7 H10 140.3 . . . no N1 C7 H11 93.3 . . . no N2 C7 N3 139.8(2) . . . ? N2 C7 C1 10.1(2) . . . ? N2 C7 C2 49.4(2) . . . ? N2 C7 C3 38.09(11) . . . ? N2 C7 C5 80.8(2) . . . ? N2 C7 C8 122.2(3) . . . ? N2 C7 C9 148.7(2) . . . ? N2 C7 C10 157.5(2) . . . ? N2 C7 C11 138.8(3) . . . ? N2 C7 C12 112.1(4) . . . ? N2 C7 H2 88.0 . . . no N2 C7 H3 97.7 . . . no N2 C7 H4 88.0 . . . no N2 C7 H8 99.0 . . . no N2 C7 H10 131.1 . . . no N2 C7 H11 88.0 . . . no N3 C7 C1 135.4(2) . . . ? N3 C7 C2 128.1(2) . . . ? N3 C7 C3 134.4(2) . . . ? N3 C7 C5 106.7(2) . . . ? N3 C7 C8 19.9(3) . . . ? N3 C7 C9 11.6(2) . . . ? N3 C7 C10 41.5(2) . . . ? N3 C7 C11 71.2(2) . . . ? N3 C7 C12 101.3(3) . . . ? N3 C7 H2 112.8 . . . no N3 C7 H3 84.6 . . . no N3 C7 H4 80.0 . . . no N3 C7 H8 45.1 . . . no N3 C7 H10 80.3 . . . no N3 C7 H11 127.3 . . . no C1 C7 C2 59.5(2) . . . ? C1 C7 C3 48.1(2) . . . ? C1 C7 C5 90.9(2) . . . ? C1 C7 C8 120.2(4) . . . ? C1 C7 C9 142.3(3) . . . ? C1 C7 C10 147.5(3) . . . ? C1 C7 C11 132.7(3) . . . ? C1 C7 C12 109.1(4) . . . ? C1 C7 H2 97.8 . . . no C1 C7 H3 107.2 . . . no C1 C7 H4 77.9 . . . no C1 C7 H8 99.2 . . . no C1 C7 H10 126.1 . . . no C1 C7 H11 87.0 . . . no C2 C7 C3 11.3(2) . . . ? C2 C7 C5 31.4(2) . . . ? C2 C7 C8 111.4(4) . . . ? C2 C7 C9 137.3(3) . . . ? C2 C7 C10 152.9(3) . . . ? C2 C7 C11 143.8(3) . . . ? C2 C7 C12 120.4(4) . . . ? C2 C7 H2 42.5 . . . no C2 C7 H3 49.9 . . . no C2 C7 H4 137.3 . . . no C2 C7 H8 89.2 . . . no C2 C7 H10 137.3 . . . no C2 C7 H11 97.8 . . . no C3 C7 C5 42.7(2) . . . ? C3 C7 C8 115.9(3) . . . ? C3 C7 C9 145.0(3) . . . ? C3 C7 C10 164.2(2) . . . ? C3 C7 C11 148.1(3) . . . ? C3 C7 C12 120.5(4) . . . ? C3 C7 H2 52.6 . . . no C3 C7 H3 60.8 . . . no C3 C7 H4 126.0 . . . no C3 C7 H8 91.8 . . . no C3 C7 H10 140.0 . . . no C3 C7 H11 95.7 . . . no C5 C7 C8 97.0(3) . . . ? C5 C7 C9 112.1(3) . . . ? C5 C7 C10 121.5(2) . . . ? C5 C7 C11 121.6(2) . . . ? C5 C7 C12 112.7(3) . . . ? C5 C7 H2 20.1 . . . no C5 C7 H3 22.1 . . . no C5 C7 H4 168.4 . . . no C5 C7 H8 83.8 . . . no C5 C7 H10 119.6 . . . no C5 C7 H11 100.6 . . . no C8 C7 C9 31.5(3) . . . ? C8 C7 C10 61.5(3) . . . ? C8 C7 C11 91.1(3) . . . ? C8 C7 C12 121.2(5) . . . ? C8 C7 H2 109.2 . . . no C8 C7 H3 76.0 . . . no C8 C7 H4 86.4 . . . no C8 C7 H8 25.2 . . . no C8 C7 H10 100.2 . . . no C8 C7 H11 147.2 . . . no C9 C7 C10 30.0(2) . . . ? C9 C7 C11 59.6(2) . . . ? C9 C7 C12 89.7(3) . . . ? C9 C7 H2 114.1 . . . no C9 C7 H3 90.3 . . . no C9 C7 H4 76.3 . . . no C9 C7 H8 56.7 . . . no C9 C7 H10 68.8 . . . no C9 C7 H11 115.7 . . . no C10 C7 C11 29.6(2) . . . ? C10 C7 C12 59.8(3) . . . ? C10 C7 H2 112.4 . . . no C10 C7 H3 104.4 . . . no C10 C7 H4 69.8 . . . no C10 C7 H8 86.6 . . . no C10 C7 H10 38.8 . . . no C10 C7 H11 85.8 . . . no C11 C7 C12 30.1(3) . . . ? C11 C7 H2 104.3 . . . no C11 C7 H3 114.7 . . . no C11 C7 H4 69.1 . . . no C11 C7 H8 116.3 . . . no C11 C7 H10 9.2 . . . no C11 C7 H11 56.1 . . . no C12 C7 H2 92.6 . . . no C12 C7 H3 118.6 . . . no C12 C7 H4 74.2 . . . no C12 C7 H8 146.4 . . . no C12 C7 H10 21.0 . . . no C12 C7 H11 26.0 . . . no H2 C7 H3 34.5 . . . no H2 C7 H4 163.6 . . . no H2 C7 H8 101.2 . . . no H2 C7 H10 100.8 . . . no H2 C7 H11 82.1 . . . no H3 C7 H4 161.8 . . . no H3 C7 H8 67.0 . . . no H3 C7 H10 116.6 . . . no H3 C7 H11 115.5 . . . no H4 C7 H8 95.1 1_455 1_455 1_455 no H4 C7 H10 70.3 1_455 1_455 1_455 no H4 C7 H11 81.8 1_455 1_455 1_455 no H8 C7 H10 125.4 . . . no H8 C7 H11 172.4 . . . no H10 C7 H11 47.0 . . . no O1 C8 O1 62.10(13) . . . ? O1 C8 O2 141.3(2) . . . ? O1 C8 O3 131.6(2) . . . ? O1 C8 N1 41.65(13) . . . ? O1 C8 N2 72.73(13) . . . ? O1 C8 N3 138.3(2) . . . ? O1 C8 C1 21.21(10) . . . ? O1 C8 C1 58.62(12) . . . ? O1 C8 C2 64.3(1) . . . ? O1 C8 C5 89.7(2) . . . ? O1 C8 C7 46.5(2) . . . ? O1 C8 C9 125.0(3) . . . ? O1 C8 C10 105.6(2) . . . ? O1 C8 C11 84.0(2) . . . ? O1 C8 C12 62.7(2) . . . ? O1 C8 H1 87.3 . . . no O1 C8 H2 90.1 . . . no O1 C8 H3 104.8 . . . no O1 C8 H4 44.1 . . . no O1 C8 H7 129.2 . . . no O1 C8 H8 96.6 . . . no O1 C8 H9 112.3 . . . no O1 C8 H11 56.6 . . . no O1 C8 O2 87.4(2) 2 2 2 ? O1 C8 O3 112.4(2) 2 2 2 ? O1 C8 N1 73.4(2) 2 2 2 ? O1 C8 N2 40.36(11) 2 2 2 ? O1 C8 N3 106.5(2) 2 2 2 ? O1 C8 C1 61.38(13) 2 2 2 ? O1 C8 C1 20.37(9) 2 2 2 ? O1 C8 C2 77.8(2) 2 2 2 ? O1 C8 C5 95.4(2) 2 2 2 ? O1 C8 C7 100.1(3) 2 2 2 ? O1 C8 C9 131.7(3) 2 2 2 ? O1 C8 C10 146.6(2) 2 2 2 ? O1 C8 C11 143.6(2) 2 2 2 ? O1 C8 C12 124.2(2) 2 2 2 ? O1 C8 H1 36.3 2 2 2 no O1 C8 H2 109.3 2 2 2 no O1 C8 H3 99.6 2 2 2 no O1 C8 H4 82.9 2 2 2 no O1 C8 H7 76.1 2 2 2 no O1 C8 H8 36.4 2 2 2 no O1 C8 H9 142.7 2 2 2 no O1 C8 H11 116.7 2 2 2 no O2 C8 O3 37.6(1) . . . ? O2 C8 N1 153.3(2) . . . ? O2 C8 N2 68.6(2) . . . ? O2 C8 N3 26.68(13) . . . ? O2 C8 C1 148.8(2) . . . ? O2 C8 C1 84.4(2) . . . ? O2 C8 C2 135.4(2) . . . ? O2 C8 C5 118.1(2) . . . ? O2 C8 C7 171.9(4) . . . ? O2 C8 C9 58.3(3) . . . ? O2 C8 C10 86.5(3) . . . ? O2 C8 C11 115.6(3) . . . ? O2 C8 C12 145.2(3) . . . ? O2 C8 H1 79.5 . . . no O2 C8 H2 124.1 . . . no O2 C8 H3 103.3 . . . no O2 C8 H4 113.5 . . . no O2 C8 H7 55.1 . . . no O2 C8 H8 63.2 . . . no O2 C8 H9 77.0 . . . no O2 C8 H11 154.3 . . . no O3 C8 N1 169.0(2) . . . ? O3 C8 N2 76.9(2) . . . ? O3 C8 N3 11.0(2) . . . ? O3 C8 C1 152.7(2) . . . ? O3 C8 C1 99.1(2) . . . ? O3 C8 C2 163.5(2) . . . ? O3 C8 C5 137.3(2) . . . ? O3 C8 C7 138.8(3) . . . ? O3 C8 C9 22.2(3) . . . ? O3 C8 C10 50.4(2) . . . ? O3 C8 C11 79.6(2) . . . ? O3 C8 C12 109.4(2) . . . ? O3 C8 H1 116.3 . . . no O3 C8 H2 131.3 . . . no O3 C8 H3 123.0 . . . no O3 C8 H4 88.4 . . . no O3 C8 H7 89.4 . . . no O3 C8 H8 99.1 . . . no O3 C8 H9 40.8 . . . no O3 C8 H11 118.8 . . . no N1 C8 N2 104.8(2) . . . ? N1 C8 N3 179.9(3) . . . ? N1 C8 C1 21.57(13) . . . ? N1 C8 C1 83.7(2) . . . ? N1 C8 C2 23.27(12) . . . ? N1 C8 C5 48.0(2) . . . ? N1 C8 C7 31.0(3) . . . ? N1 C8 C9 148.0(4) . . . ? N1 C8 C10 119.6(3) . . . ? N1 C8 C11 90.3(2) . . . ? N1 C8 C12 60.4(2) . . . ? N1 C8 H1 74.0 . . . no N1 C8 H2 50.3 . . . no N1 C8 H3 63.2 . . . no N1 C8 H4 83.0 . . . no N1 C8 H7 101.3 . . . no N1 C8 H8 91.0 . . . no N1 C8 H9 129.2 . . . no N1 C8 H11 51.0 . . . no N2 C8 N3 75.2(2) 2 2 2 ? N2 C8 C1 85.4(2) 2 2 2 ? N2 C8 C1 22.46(10) 2 2 2 ? N2 C8 C2 116.4(2) 2 2 2 ? N2 C8 C5 135.7(2) 2 2 2 ? N2 C8 C7 119.1(3) 2 2 2 ? N2 C8 C9 92.6(3) 2 2 2 ? N2 C8 C10 107.6(2) 2 2 2 ? N2 C8 C11 120.0(2) 2 2 2 ? N2 C8 C12 124.6(2) 2 2 2 ? N2 C8 H1 69.9 2 2 2 no N2 C8 H2 149.5 2 2 2 no N2 C8 H3 137.4 2 2 2 no N2 C8 H4 62.3 2 2 2 no N2 C8 H7 94.1 2 2 2 no N2 C8 H8 59.0 2 2 2 no N2 C8 H9 102.5 2 2 2 no N2 C8 H11 123.8 2 2 2 no N3 C8 C1 158.3(2) . . . ? N3 C8 C1 96.3(2) . . . ? N3 C8 C2 156.8(2) . . . ? N3 C8 C5 132.1(2) . . . ? N3 C8 C7 149.0(4) . . . ? N3 C8 C9 32.0(3) . . . ? N3 C8 C10 60.4(2) . . . ? N3 C8 C11 89.7(3) . . . ? N3 C8 C12 119.6(3) . . . ? N3 C8 H1 106.0 . . . no N3 C8 H2 129.7 . . . no N3 C8 H3 116.9 . . . no N3 C8 H4 97.0 . . . no N3 C8 H7 78.7 . . . no N3 C8 H8 89.0 . . . no N3 C8 H9 50.8 . . . no N3 C8 H11 129.0 . . . no C1 C8 C1 66.2(2) . . . ? C1 C8 C2 43.3(1) . . . ? C1 C8 C5 69.1(2) . . . ? C1 C8 C7 38.9(3) . . . ? C1 C8 C9 143.3(4) . . . ? C1 C8 C10 118.7(2) . . . ? C1 C8 C11 91.9(2) . . . ? C1 C8 C12 64.4(2) . . . ? C1 C8 H1 75.4 . . . no C1 C8 H2 71.8 . . . no C1 C8 H3 83.9 . . . no C1 C8 H4 64.9 . . . no C1 C8 H7 112.7 . . . no C1 C8 H8 89.1 . . . no C1 C8 H9 127.2 . . . no C1 C8 H11 55.9 . . . no C1 C8 C2 93.9(2) 2 2 2 ? C1 C8 C5 114.6(2) 2 2 2 ? C1 C8 C7 103.7(3) 2 2 2 ? C1 C8 C9 114.9(3) 2 2 2 ? C1 C8 C10 126.2(2) 2 2 2 ? C1 C8 C11 128.7(2) 2 2 2 ? C1 C8 C12 119.7(2) 2 2 2 ? C1 C8 H1 55.5 2 2 2 no C1 C8 H2 127.3 2 2 2 no C1 C8 H3 120.0 2 2 2 no C1 C8 H4 66.1 2 2 2 no C1 C8 H7 90.9 2 2 2 no C1 C8 H8 50.8 2 2 2 no C1 C8 H9 122.9 2 2 2 no C1 C8 H11 115.0 2 2 2 no C2 C8 C5 26.25(12) . . . ? C2 C8 C7 45.2(3) . . . ? C2 C8 C9 150.5(4) . . . ? C2 C8 C10 127.2(3) . . . ? C2 C8 C11 100.1(2) . . . ? C2 C8 C12 72.0(2) . . . ? C2 C8 H1 63.7 . . . no C2 C8 H2 33.8 . . . no C2 C8 H3 40.6 . . . no C2 C8 H4 106.2 . . . no C2 C8 H7 80.4 . . . no C2 C8 H8 81.4 . . . no C2 C8 H9 135.8 . . . no C2 C8 H11 63.3 . . . no C5 C8 C7 58.7(3) . . . ? C5 C8 C9 129.4(3) . . . ? C5 C8 C10 116.3(2) . . . ? C5 C8 C11 97.2(2) . . . ? C5 C8 C12 76.7(2) . . . ? C5 C8 H1 68.9 . . . no C5 C8 H2 15.6 . . . no C5 C8 H3 15.4 . . . no C5 C8 H4 128.2 . . . no C5 C8 H7 65.8 . . . no C5 C8 H8 84.1 . . . no C5 C8 H9 121.8 . . . no C5 C8 H11 70.6 . . . no C7 C8 C9 117.0(5) . . . ? C7 C8 C10 88.6(3) . . . ? C7 C8 C11 59.3(3) . . . ? C7 C8 C12 29.4(3) . . . ? C7 C8 H1 104.9 . . . no C7 C8 H2 50.8 . . . no C7 C8 H3 72.8 . . . no C7 C8 H4 70.6 . . . no C7 C8 H7 123.7 . . . no C7 C8 H8 122.0 . . . no C7 C8 H9 98.2 . . . no C7 C8 H11 20.1 . . . no C9 C8 C10 28.4(3) . . . ? C9 C8 C11 57.7(3) . . . ? C9 C8 C12 87.6(3) . . . ? C9 C8 H1 137.8 . . . no C9 C8 H2 117.9 . . . no C9 C8 H3 119.4 . . . no C9 C8 H4 81.7 . . . no C9 C8 H7 104.0 . . . no C9 C8 H8 121.0 . . . no C9 C8 H9 18.8 . . . no C9 C8 H11 97.0 . . . no C10 C8 C11 29.3(2) . . . ? C10 C8 C12 59.2(2) . . . ? C10 C8 H1 165.8 . . . no C10 C8 H2 101.2 . . . no C10 C8 H3 113.7 . . . no C10 C8 H4 69.7 . . . no C10 C8 H7 125.1 . . . no C10 C8 H8 149.4 . . . no C10 C8 H9 9.6 . . . no C10 C8 H11 68.6 . . . no C11 C8 C12 29.9(2) . . . ? C11 C8 H1 163.7 . . . no C11 C8 H2 81.7 . . . no C11 C8 H3 101.5 . . . no C11 C8 H4 62.6 . . . no C11 C8 H7 139.9 . . . no C11 C8 H8 178.5 . . . no C11 C8 H9 38.9 . . . no C11 C8 H11 39.3 . . . no C12 C8 H1 134.2 . . . no C12 C8 H2 63.3 . . . no C12 C8 H3 86.7 . . . no C12 C8 H4 63.0 . . . no C12 C8 H7 139.3 . . . no C12 C8 H8 151.4 . . . no C12 C8 H9 68.8 . . . no C12 C8 H11 9.4 . . . no H1 C8 H2 84.5 2_655 2_655 2_655 no H1 C8 H3 67.4 2_655 2_655 2_655 no H1 C8 H4 118.6 2_655 2_655 2_655 no H1 C8 H7 43.1 2_655 2_655 2_655 no H1 C8 H8 17.8 2_655 2_655 2_655 no H1 C8 H9 156.5 2_655 2_655 2_655 no H1 C8 H11 124.9 2_655 2_655 2_655 no H2 C8 H3 23.6 . . . no H2 C8 H4 121.2 . . . no H2 C8 H7 77.1 . . . no H2 C8 H8 99.6 . . . no H2 C8 H9 107.5 . . . no H2 C8 H11 58.6 . . . no H3 C8 H4 143.2 . . . no H3 C8 H7 53.5 . . . no H3 C8 H8 79.7 . . . no H3 C8 H9 116.8 . . . no H3 C8 H11 82.1 . . . no H4 C8 H7 156.2 1_455 1_455 1_455 no H4 C8 H8 116.9 1_455 1_455 1_455 no H4 C8 H9 73.1 1_455 1_455 1_455 no H4 C8 H11 64.6 1_455 1_455 1_455 no H7 C8 H8 40.3 2_655 2_655 2_655 no H7 C8 H9 118.5 2_655 2_655 2_655 no H7 C8 H11 135.6 2_655 2_655 2_655 no H8 C8 H9 139.8 . . . no H8 C8 H11 142.0 . . . no H9 C8 H11 78.2 . . . no O2 C9 O3 55.5(2) . . . ? O2 C9 N1 111.7(2) . . . ? O2 C9 N2 66.2(2) . . . ? O2 C9 N3 27.7(2) . . . ? O2 C9 N3 96.8(2) . . . ? O2 C9 C7 122.5(3) . . . ? O2 C9 C8 91.3(4) . . . ? O2 C9 C10 145.0(5) . . . ? O2 C9 C11 171.8(3) . . . ? O2 C9 C12 152.4(3) . . . ? O2 C9 H3 89.6 . . . no O2 C9 H4 123.5 . . . no O2 C9 H5 64.2 . . . no O2 C9 H7 47.2 . . . no O2 C9 H8 66.0 . . . no O2 C9 H9 119.4 . . . no O2 C9 H10 165.0 . . . no O3 C9 N1 164.4(3) . . . ? O3 C9 N2 88.7(2) . . . ? O3 C9 N3 27.8(3) . . . ? O3 C9 N3 92.4(2) . . . ? O3 C9 C7 173.1(3) . . . ? O3 C9 C8 144.8(4) . . . ? O3 C9 C10 91.4(4) . . . ? O3 C9 C11 121.7(3) . . . ? O3 C9 C12 152.1(3) . . . ? O3 C9 H3 136.5 . . . no O3 C9 H4 110.8 . . . no O3 C9 H5 51.6 . . . no O3 C9 H7 99.6 . . . no O3 C9 H8 119.5 . . . no O3 C9 H9 65.6 . . . no O3 C9 H10 112.8 . . . no N1 C9 N2 77.17(13) . . . ? N1 C9 N3 138.8(4) . . . ? N1 C9 N3 98.4(2) . . . ? N1 C9 C7 11.0(2) . . . ? N1 C9 C8 20.5(3) . . . ? N1 C9 C10 102.7(4) . . . ? N1 C9 C11 72.2(2) . . . ? N1 C9 C12 41.5(2) . . . ? N1 C9 H3 43.0 . . . no N1 C9 H4 67.3 . . . no N1 C9 H5 116.7 . . . no N1 C9 H7 71.7 . . . no N1 C9 H8 46.1 . . . no N1 C9 H9 128.6 . . . no N1 C9 H10 81.3 . . . no N2 C9 N3 76.0(3) 2 2 2 ? N2 C9 N3 158.2(2) 2 2 2 ? N2 C9 C7 84.7(2) 2 2 2 ? N2 C9 C8 64.9(3) 2 2 2 ? N2 C9 C10 130.6(3) 2 2 2 ? N2 C9 C11 122.0(2) 2 2 2 ? N2 C9 C12 104.7(2) 2 2 2 ? N2 C9 H3 100.7 2 2 2 no N2 C9 H4 58.5 2 2 2 no N2 C9 H5 41.7 2 2 2 no N2 C9 H7 79.6 2 2 2 no N2 C9 H8 52.6 2 2 2 no N2 C9 H9 127.9 2 2 2 no N2 C9 H10 126.1 2 2 2 no N3 C9 N3 95.2(3) . . . ? N3 C9 C7 149.8(5) . . . ? N3 C9 C8 118.3(5) . . . ? N3 C9 C10 118.5(5) . . . ? N3 C9 C11 148.9(5) . . . ? N3 C9 C12 179.3(4) . . . ? N3 C9 H3 113.9 . . . no N3 C9 H4 120.8 . . . no N3 C9 H5 53.4 . . . no N3 C9 H7 73.1 . . . no N3 C9 H8 92.7 . . . no N3 C9 H9 92.6 . . . no N3 C9 H10 139.9 . . . no N3 C9 C7 94.4(2) 2_554 2_554 2_554 ? N3 C9 C8 104.0(3) 2_554 2_554 2_554 ? N3 C9 C10 71.1(3) 2_554 2_554 2_554 ? N3 C9 C11 75.4(2) 2_554 2_554 2_554 ? N3 C9 C12 84.1(2) 2_554 2_554 2_554 ? N3 C9 H3 64.2 2_554 2_554 2_554 no N3 C9 H4 139.7 2_554 2_554 2_554 no N3 C9 H5 144.0 2_554 2_554 2_554 no N3 C9 H7 78.8 2_554 2_554 2_554 no N3 C9 H8 109.1 2_554 2_554 2_554 no N3 C9 H9 71.6 2_554 2_554 2_554 no N3 C9 H10 73.2 2_554 2_554 2_554 no C7 C9 C8 31.5(3) . . . ? C7 C9 C10 91.7(4) . . . ? C7 C9 C11 61.3(2) . . . ? C7 C9 C12 30.5(2) . . . ? C7 C9 H3 47.0 . . . no C7 C9 H4 64.2 . . . no C7 C9 H5 121.6 . . . no C7 C9 H7 80.7 . . . no C7 C9 H8 57.0 . . . no C7 C9 H9 117.6 . . . no C7 C9 H10 70.4 . . . no C8 C9 C10 123.2(5) . . . ? C8 C9 C11 92.7(4) . . . ? C8 C9 C12 62.0(3) . . . ? C8 C9 H3 40.3 . . . no C8 C9 H4 75.9 . . . no C8 C9 H5 106.6 . . . no C8 C9 H7 54.9 . . . no C8 C9 H8 25.6 . . . no C8 C9 H9 149.1 . . . no C8 C9 H10 101.8 . . . no C10 C9 C11 30.4(3) . . . ? C10 C9 C12 61.2(3) . . . ? C10 C9 H3 112.2 . . . no C10 C9 H4 75.7 . . . no C10 C9 H5 106.3 . . . no C10 C9 H7 148.3 . . . no C10 C9 H8 148.7 . . . no C10 C9 H9 25.9 . . . no C10 C9 H10 21.4 . . . no C11 C9 C12 30.8(2) . . . ? C11 C9 H3 88.9 . . . no C11 C9 H4 64.4 . . . no C11 C9 H5 121.1 . . . no C11 C9 H7 131.4 . . . no C11 C9 H8 118.3 . . . no C11 C9 H9 56.4 . . . no C11 C9 H10 9.1 . . . no C12 C9 H3 65.8 . . . no C12 C9 H4 59.8 . . . no C12 C9 H5 127.3 . . . no C12 C9 H7 106.7 . . . no C12 C9 H8 87.5 . . . no C12 C9 H9 87.1 . . . no C12 C9 H10 39.8 . . . no H3 C9 H4 110.2 . . . no H3 C9 H5 139.6 . . . no H3 C9 H7 42.6 . . . no H3 C9 H8 48.7 . . . no H3 C9 H9 129.5 . . . no H3 C9 H10 95.7 . . . no H4 C9 H5 67.5 1_455 1_455 1_455 no H4 C9 H7 126.0 1_455 1_455 1_455 no H4 C9 H8 88.1 1_455 1_455 1_455 no H4 C9 H9 88.1 1_455 1_455 1_455 no H4 C9 H10 67.6 1_455 1_455 1_455 no H5 C9 H7 103.9 2 2 2 no H5 C9 H8 91.3 2 2 2 no H5 C9 H9 90.9 2 2 2 no H5 C9 H10 117.7 2 2 2 no H7 C9 H8 37.9 2_655 2_655 2_655 no H7 C9 H9 145.8 2_655 2_655 2_655 no H7 C9 H10 137.5 2_655 2_655 2_655 no H8 C9 H9 174.5 . . . no H8 C9 H10 127.4 . . . no H9 C9 H10 47.3 . . . no O2 C10 O2 100.3(2) . . . ? O2 C10 O3 37.6(1) . . . ? O2 C10 O3 118.0(2) . . . ? O2 C10 N3 11.0(1) . . . ? O2 C10 N3 81.4(2) . . . ? O2 C10 C7 80.0(2) . . . ? O2 C10 C8 50.2(2) . . . ? O2 C10 C9 22.1(3) . . . ? O2 C10 C11 140.1(4) . . . ? O2 C10 C12 109.9(2) . . . ? O2 C10 H4 96.0 . . . no O2 C10 H5 125.8 . . . no O2 C10 H7 111.0 . . . no O2 C10 H8 41.0 . . . no O2 C10 H9 98.1 . . . no O2 C10 H9 79.6 . . . no O2 C10 H10 165.5 . . . no O2 C10 H11 119.2 . . . no O2 C10 O3 100.6(2) 2_554 2_554 2_554 ? O2 C10 O3 117.2(2) 2_554 2_554 2_554 ? O2 C10 N3 102.3(2) 2_554 2_554 2_554 ? O2 C10 N3 20.36(9) 2_554 2_554 2_554 ? O2 C10 C7 102.5(2) 2_554 2_554 2_554 ? O2 C10 C8 107.5(2) 2_554 2_554 2_554 ? O2 C10 C9 107.4(3) 2_554 2_554 2_554 ? O2 C10 C11 84.6(4) 2_554 2_554 2_554 ? O2 C10 C12 94.1(2) 2_554 2_554 2_554 ? O2 C10 H4 155.7 2_554 2_554 2_554 no O2 C10 H5 73.4 2_554 2_554 2_554 no O2 C10 H7 47.1 2_554 2_554 2_554 no O2 C10 H8 108.4 2_554 2_554 2_554 no O2 C10 H9 78.5 2_554 2_554 2_554 no O2 C10 H9 127.2 2_554 2_554 2_554 no O2 C10 H10 77.2 2_554 2_554 2_554 no O2 C10 H11 91.4 2_554 2_554 2_554 no O3 C10 O3 85.9(2) . . . ? O3 C10 N3 26.8(1) . . . ? O3 C10 N3 90.2(2) . . . ? O3 C10 C7 116.3(3) . . . ? O3 C10 C8 86.4(3) . . . ? O3 C10 C9 58.2(4) . . . ? O3 C10 C11 174.5(4) . . . ? O3 C10 C12 146.1(3) . . . ? O3 C10 H4 103.3 . . . no O3 C10 H5 89.4 . . . no O3 C10 H7 83.7 . . . no O3 C10 H8 77.2 . . . no O3 C10 H9 61.7 . . . no O3 C10 H9 49.4 . . . no O3 C10 H10 156.7 . . . no O3 C10 H11 155.3 . . . no O3 C10 N3 108.1(2) 2_454 2_454 2_454 ? O3 C10 N3 134.4(2) 2_454 2_454 2_454 ? O3 C10 C7 130.2(2) 2_454 2_454 2_454 ? O3 C10 C8 135.3(2) 2_454 2_454 2_454 ? O3 C10 C9 127.1(4) 2_454 2_454 2_454 ? O3 C10 C11 93.3(4) 2_454 2_454 2_454 ? O3 C10 C12 114.1(3) 2_454 2_454 2_454 ? O3 C10 H4 69.2 2_454 2_454 2_454 no O3 C10 H5 44.0 2_454 2_454 2_454 no O3 C10 H7 72.4 2_454 2_454 2_454 no O3 C10 H8 133.5 2_454 2_454 2_454 no O3 C10 H9 50.1 2_454 2_454 2_454 no O3 C10 H9 38.5 2_454 2_454 2_454 no O3 C10 H10 75.0 2_454 2_454 2_454 no O3 C10 H11 107.8 2_454 2_454 2_454 no N3 C10 N3 85.1(2) . . . ? N3 C10 C7 90.1(3) . . . ? N3 C10 C8 60.2(2) . . . ? N3 C10 C9 31.8(3) . . . ? N3 C10 C11 150.6(5) . . . ? N3 C10 C12 120.2(3) . . . ? N3 C10 H4 97.1 . . . no N3 C10 H5 115.7 . . . no N3 C10 H7 104.3 . . . no N3 C10 H8 50.9 . . . no N3 C10 H9 87.9 . . . no N3 C10 H9 69.6 . . . no N3 C10 H10 176.5 . . . no N3 C10 H11 129.5 . . . no N3 C10 C7 91.9(2) 2_554 2_554 2_554 ? N3 C10 C8 89.6(2) 2_554 2_554 2_554 ? N3 C10 C9 87.0(3) 2_554 2_554 2_554 ? N3 C10 C11 94.3(4) 2_554 2_554 2_554 ? N3 C10 C12 93.6(2) 2_554 2_554 2_554 ? N3 C10 H4 154.4 2_554 2_554 2_554 no N3 C10 H5 90.6 2_554 2_554 2_554 no N3 C10 H7 62.0 2_554 2_554 2_554 no N3 C10 H8 89.1 2_554 2_554 2_554 no N3 C10 H9 88.6 2_554 2_554 2_554 no N3 C10 H9 130.3 2_554 2_554 2_554 no N3 C10 H10 93.7 2_554 2_554 2_554 no N3 C10 H11 94.1 2_554 2_554 2_554 no C7 C10 C8 29.9(1) . . . ? C7 C10 C9 58.3(3) . . . ? C7 C10 C11 60.5(3) . . . ? C7 C10 C12 30.0(2) . . . ? C7 C10 H4 62.7 . . . no C7 C10 H5 154.2 . . . no C7 C10 H7 148.1 . . . no C7 C10 H8 39.2 . . . no C7 C10 H9 177.9 . . . no C7 C10 H9 128.7 . . . no C7 C10 H10 86.6 . . . no C7 C10 H11 39.4 . . . no C8 C10 C9 28.4(3) . . . ? C8 C10 C11 90.4(4) . . . ? C8 C10 C12 59.9(2) . . . ? C8 C10 H4 69.9 . . . no C8 C10 H5 175.9 . . . no C8 C10 H7 149.7 . . . no C8 C10 H8 9.3 . . . no C8 C10 H9 148.1 . . . no C8 C10 H9 111.4 . . . no C8 C10 H10 116.5 . . . no C8 C10 H11 69.3 . . . no C9 C10 C11 118.8(5) . . . ? C9 C10 C12 88.3(4) . . . ? C9 C10 H4 82.0 . . . no C9 C10 H5 147.5 . . . no C9 C10 H7 131.3 . . . no C9 C10 H8 19.1 . . . no C9 C10 H9 119.7 . . . no C9 C10 H9 91.8 . . . no C9 C10 H10 144.9 . . . no C9 C10 H11 97.7 . . . no C11 C10 C12 30.4(3) . . . ? C11 C10 H4 71.4 . . . no C11 C10 H5 93.7 . . . no C11 C10 H7 101.2 . . . no C11 C10 H8 99.7 . . . no C11 C10 H9 121.5 . . . no C11 C10 H9 128.4 . . . no C11 C10 H10 26.2 . . . no C11 C10 H11 21.1 . . . no C12 C10 H4 63.2 . . . no C12 C10 H5 124.1 . . . no C12 C10 H7 127.3 . . . no C12 C10 H8 69.2 . . . no C12 C10 H9 151.9 . . . no C12 C10 H9 136.1 . . . no C12 C10 H10 56.6 . . . no C12 C10 H11 9.3 . . . no H4 C10 H5 110.9 1_455 1_455 1_455 no H4 C10 H7 140.3 1_455 1_455 1_455 no H4 C10 H8 73.2 1_455 1_455 1_455 no H4 C10 H9 117.0 1_455 1_455 1_455 no H4 C10 H9 73.4 1_455 1_455 1_455 no H4 C10 H10 82.6 1_455 1_455 1_455 no H4 C10 H11 64.9 1_455 1_455 1_455 no H5 C10 H7 29.4 1_454 1_454 1_454 no H5 C10 H8 166.6 1_454 1_454 1_454 no H5 C10 H9 27.8 1_454 1_454 1_454 no H5 C10 H9 65.6 1_454 1_454 1_454 no H5 C10 H10 67.6 1_454 1_454 1_454 no H5 C10 H11 114.8 1_454 1_454 1_454 no H7 C10 H8 145.2 1_454 1_454 1_454 no H7 C10 H9 33.4 1_454 1_454 1_454 no H7 C10 H9 83.2 1_454 1_454 1_454 no H7 C10 H10 77.9 1_454 1_454 1_454 no H7 C10 H11 119.6 1_454 1_454 1_454 no H8 C10 H9 138.8 . . . no H8 C10 H9 104.9 . . . no H8 C10 H10 125.8 . . . no H8 C10 H11 78.6 . . . no H9 C10 H9 49.9 . . . no H9 C10 H10 95.4 . . . no H9 C10 H11 142.6 . . . no H9 C10 H10 113.5 2_454 2_454 2_454 no H9 C10 H11 135.1 2_454 2_454 2_454 no H10 C10 H11 47.2 . . . no O2 C11 O2 63.8(2) 2_554 2_554 2_554 ? O2 C11 O3 105.9(2) 2_554 2_554 2_554 ? O2 C11 N1 110.6(2) 2_554 2_554 2_554 ? O2 C11 N2 122.0(2) 2_554 2_554 2_554 ? O2 C11 N3 78.7(2) 2_554 2_554 2_554 ? O2 C11 C5 157.4(2) 2_554 2_554 2_554 ? O2 C11 C7 106.8(2) 2_554 2_554 2_554 ? O2 C11 C8 96.0(2) 2_554 2_554 2_554 ? O2 C11 C9 83.5(2) 2_554 2_554 2_554 ? O2 C11 C10 72.8(3) 2_554 2_554 2_554 ? O2 C11 C12 113.5(4) 2_554 2_554 2_554 ? O2 C11 H2 155.5 2_554 2_554 2_554 no O2 C11 H4 158.2 2_554 2_554 2_554 no O2 C11 H6 48.0 2_554 2_554 2_554 no O2 C11 H9 67.2 2_554 2_554 2_554 no O2 C11 H10 83.6 2_554 2_554 2_554 no O2 C11 H11 114.4 2_554 2_554 2_554 no O2 C11 O3 91.8(2) 1_565 1_565 1_565 ? O2 C11 N1 127.3(2) 1_565 1_565 1_565 ? O2 C11 N2 58.30(13) 1_565 1_565 1_565 ? O2 C11 N3 137.9(2) 1_565 1_565 1_565 ? O2 C11 C5 121.4(2) 1_565 1_565 1_565 ? O2 C11 C7 136.3(3) 1_565 1_565 1_565 ? O2 C11 C8 153.5(2) 1_565 1_565 1_565 ? O2 C11 C9 146.3(3) 1_565 1_565 1_565 ? O2 C11 C10 122.8(4) 1_565 1_565 1_565 ? O2 C11 C12 110.9(4) 1_565 1_565 1_565 ? O2 C11 H2 105.4 1_565 1_565 1_565 no O2 C11 H4 134.7 1_565 1_565 1_565 no O2 C11 H6 60.4 1_565 1_565 1_565 no O2 C11 H9 100.5 1_565 1_565 1_565 no O2 C11 H10 25.9 1_565 1_565 1_565 no O2 C11 H11 87.8 1_565 1_565 1_565 no O3 C11 N1 135.2(2) 2_454 2_454 2_454 ? O3 C11 N2 80.5(2) 2_454 2_454 2_454 ? O3 C11 N3 80.1(2) 2_454 2_454 2_454 ? O3 C11 C5 54.05(13) 2_454 2_454 2_454 ? O3 C11 C7 130.3(2) 2_454 2_454 2_454 ? O3 C11 C8 111.1(2) 2_454 2_454 2_454 ? O3 C11 C9 89.0(2) 2_454 2_454 2_454 ? O3 C11 C10 65.6(3) 2_454 2_454 2_454 ? O3 C11 C12 140.0(4) 2_454 2_454 2_454 ? O3 C11 H2 50.7 2_454 2_454 2_454 no O3 C11 H4 67.1 2_454 2_454 2_454 no O3 C11 H6 147.1 2_454 2_454 2_454 no O3 C11 H9 49.2 2_454 2_454 2_454 no O3 C11 H10 69.6 2_454 2_454 2_454 no O3 C11 H11 134.6 2_454 2_454 2_454 no N1 C11 N2 100.8(2) . . . ? N1 C11 N3 82.3(2) . . . ? N1 C11 C5 84.2(2) . . . ? N1 C11 C7 11.4(2) . . . ? N1 C11 C8 40.9(1) . . . ? N1 C11 C9 70.5(2) . . . ? N1 C11 C10 101.3(4) . . . ? N1 C11 C12 18.5(3) . . . ? N1 C11 H2 93.5 . . . no N1 C11 H4 69.4 . . . no N1 C11 H6 77.7 . . . no N1 C11 H9 126.6 . . . no N1 C11 H10 138.8 . . . no N1 C11 H11 44.5 . . . no N2 C11 N3 155.0(2) 2_565 2_565 2_565 ? N2 C11 C5 69.0(2) 2_565 2_565 2_565 ? N2 C11 C7 111.2(3) 2_565 2_565 2_565 ? N2 C11 C8 136.4(2) 2_565 2_565 2_565 ? N2 C11 C9 154.1(2) 2_565 2_565 2_565 ? N2 C11 C10 146.0(4) 2_565 2_565 2_565 ? N2 C11 C12 84.3(4) 2_565 2_565 2_565 ? N2 C11 H2 54.3 2_565 2_565 2_565 no N2 C11 H4 78.3 2_565 2_565 2_565 no N2 C11 H6 97.0 2_565 2_565 2_565 no N2 C11 H9 126.4 2_565 2_565 2_565 no N2 C11 H10 43.7 2_565 2_565 2_565 no N2 C11 H11 61.0 2_565 2_565 2_565 no N3 C11 C5 86.8(2) . . . ? N3 C11 C7 70.9(2) . . . ? N3 C11 C8 41.4(2) . . . ? N3 C11 C9 11.8(2) . . . ? N3 C11 C10 19.0(3) . . . ? N3 C11 C12 100.8(4) . . . ? N3 C11 H2 100.9 . . . no N3 C11 H4 79.8 . . . no N3 C11 H6 107.9 . . . no N3 C11 H9 44.3 . . . no N3 C11 H10 138.9 . . . no N3 C11 H11 126.8 . . . no C5 C11 C7 84.2(2) 1_455 1_455 1_455 ? C5 C11 C8 84.0(2) 1_455 1_455 1_455 ? C5 C11 C9 85.7(2) 1_455 1_455 1_455 ? C5 C11 C10 87.9(3) 1_455 1_455 1_455 ? C5 C11 C12 86.0(3) 1_455 1_455 1_455 ? C5 C11 H2 16.0 1_455 1_455 1_455 no C5 C11 H4 15.8 1_455 1_455 1_455 no C5 C11 H6 154.6 1_455 1_455 1_455 no C5 C11 H9 90.3 1_455 1_455 1_455 no C5 C11 H10 96.6 1_455 1_455 1_455 no C5 C11 H11 88.2 1_455 1_455 1_455 no C7 C11 C8 29.6(2) . . . ? C7 C11 C9 59.1(2) . . . ? C7 C11 C10 89.9(4) . . . ? C7 C11 C12 29.9(3) . . . ? C7 C11 H2 95.9 . . . no C7 C11 H4 68.6 . . . no C7 C11 H6 81.4 . . . no C7 C11 H9 115.2 . . . no C7 C11 H10 150.1 . . . no C7 C11 H11 55.8 . . . no C8 C11 C9 29.5(2) . . . ? C8 C11 C10 60.3(3) . . . ? C8 C11 C12 59.5(3) . . . ? C8 C11 H2 99.6 . . . no C8 C11 H4 69.4 . . . no C8 C11 H6 93.4 . . . no C8 C11 H9 85.7 . . . no C8 C11 H10 179.3 . . . no C8 C11 H11 85.4 . . . no C9 C11 C10 30.8(3) . . . ? C9 C11 C12 89.0(4) . . . ? C9 C11 H2 101.0 . . . no C9 C11 H4 75.9 . . . no C9 C11 H6 104.5 . . . no C9 C11 H9 56.1 . . . no C9 C11 H10 150.7 . . . no C9 C11 H11 114.9 . . . no C10 C11 C12 119.8(5) . . . ? C10 C11 H2 98.8 . . . no C10 C11 H4 85.8 . . . no C10 C11 H6 112.8 . . . no C10 C11 H9 25.3 . . . no C10 C11 H10 120.0 . . . no C10 C11 H11 145.7 . . . no C12 C11 H2 90.8 . . . no C12 C11 H4 73.7 . . . no C12 C11 H6 71.2 . . . no C12 C11 H9 145.1 . . . no C12 C11 H10 120.2 . . . no C12 C11 H11 25.9 . . . no H2 C11 H4 30.3 1_455 1_455 1_455 no H2 C11 H6 148.2 1_455 1_455 1_455 no H2 C11 H9 95.1 1_455 1_455 1_455 no H2 C11 H10 81.0 1_455 1_455 1_455 no H2 C11 H11 85.8 1_455 1_455 1_455 no H4 C11 H6 144.9 1_455 1_455 1_455 no H4 C11 H9 94.9 1_455 1_455 1_455 no H4 C11 H10 111.2 1_455 1_455 1_455 no H4 C11 H11 81.4 1_455 1_455 1_455 no H6 C11 H9 114.8 2_665 2_665 2_665 no H6 C11 H10 85.9 2_665 2_665 2_665 no H6 C11 H11 66.4 2_665 2_665 2_665 no H9 C11 H10 94.6 . . . no H9 C11 H11 171.0 . . . no H10 C11 H11 94.3 . . . no O1 C12 O1 85.5(2) . . . ? O1 C12 N1 45.8(1) . . . ? O1 C12 N2 96.3(2) . . . ? O1 C12 C1 22.74(10) . . . ? O1 C12 C1 82.3(2) . . . ? O1 C12 C2 65.5(2) . . . ? O1 C12 C5 88.7(2) . . . ? O1 C12 C7 56.8(3) . . . ? O1 C12 C8 74.4(2) . . . ? O1 C12 C9 95.3(2) . . . ? O1 C12 C10 115.1(2) . . . ? O1 C12 C11 129.7(4) . . . ? O1 C12 H1 102.9 . . . no O1 C12 H2 101.1 . . . no O1 C12 H2 68.8 . . . no O1 C12 H3 93.0 . . . no O1 C12 H4 48.1 . . . no O1 C12 H6 143.6 . . . no O1 C12 H8 68.6 . . . no O1 C12 H9 119.9 . . . no O1 C12 H10 133.9 . . . no O1 C12 H11 84.4 . . . no O1 C12 N1 100.5(2) 2_565 2_565 2_565 ? O1 C12 N2 37.05(10) 2_565 2_565 2_565 ? O1 C12 C1 86.5(2) 2_565 2_565 2_565 ? O1 C12 C1 19.62(9) 2_565 2_565 2_565 ? O1 C12 C2 100.2(2) 2_565 2_565 2_565 ? O1 C12 C5 110.4(2) 2_565 2_565 2_565 ? O1 C12 C7 131.0(4) 2_565 2_565 2_565 ? O1 C12 C8 158.7(3) 2_565 2_565 2_565 ? O1 C12 C9 164.8(2) 2_565 2_565 2_565 ? O1 C12 C10 137.0(3) 2_565 2_565 2_565 ? O1 C12 C11 107.9(4) 2_565 2_565 2_565 ? O1 C12 H1 38.1 2_565 2_565 2_565 no O1 C12 H2 99.3 2_565 2_565 2_565 no O1 C12 H2 78.4 2_565 2_565 2_565 no O1 C12 H3 127.5 2_565 2_565 2_565 no O1 C12 H4 96.3 2_565 2_565 2_565 no O1 C12 H6 86.1 2_565 2_565 2_565 no O1 C12 H8 150.7 2_565 2_565 2_565 no O1 C12 H9 128.6 2_565 2_565 2_565 no O1 C12 H10 82.6 2_565 2_565 2_565 no O1 C12 H11 15.2 2_565 2_565 2_565 no N1 C12 N2 131.3(2) . . . ? N1 C12 C1 24.91(13) . . . ? N1 C12 C1 110.6(2) . . . ? N1 C12 C2 20.32(12) . . . ? N1 C12 C5 42.9(1) . . . ? N1 C12 C7 31.0(3) . . . ? N1 C12 C8 60.4(2) . . . ? N1 C12 C9 90.8(2) . . . ? N1 C12 C10 121.2(3) . . . ? N1 C12 C11 151.0(4) . . . ? N1 C12 H1 88.7 . . . no N1 C12 H2 56.2 . . . no N1 C12 H2 114.1 . . . no N1 C12 H3 49.9 . . . no N1 C12 H4 89.3 . . . no N1 C12 H6 101.6 . . . no N1 C12 H8 51.6 . . . no N1 C12 H9 129.8 . . . no N1 C12 H10 176.7 . . . no N1 C12 H11 89.1 . . . no N2 C12 C1 109.5(2) 2_565 2_565 2_565 ? N2 C12 C1 21.24(9) 2_565 2_565 2_565 ? N2 C12 C2 136.6(2) 2_565 2_565 2_565 ? N2 C12 C5 145.7(2) 2_565 2_565 2_565 ? N2 C12 C7 153.0(3) 2_565 2_565 2_565 ? N2 C12 C8 150.6(2) 2_565 2_565 2_565 ? N2 C12 C9 128.0(2) 2_565 2_565 2_565 ? N2 C12 C10 100.8(3) 2_565 2_565 2_565 ? N2 C12 C11 73.7(4) 2_565 2_565 2_565 ? N2 C12 H1 68.8 2_565 2_565 2_565 no N2 C12 H2 131.1 2_565 2_565 2_565 no N2 C12 H2 51.0 2_565 2_565 2_565 no N2 C12 H3 160.5 2_565 2_565 2_565 no N2 C12 H4 77.6 2_565 2_565 2_565 no N2 C12 H6 98.0 2_565 2_565 2_565 no N2 C12 H8 154.2 2_565 2_565 2_565 no N2 C12 H9 92.9 2_565 2_565 2_565 no N2 C12 H10 51.2 2_565 2_565 2_565 no N2 C12 H11 52.0 2_565 2_565 2_565 no C1 C12 C1 90.9(2) . . . ? C1 C12 C2 43.4(2) . . . ? C1 C12 C5 67.3(2) . . . ? C1 C12 C7 46.5(3) . . . ? C1 C12 C8 72.3(2) . . . ? C1 C12 C9 100.1(2) . . . ? C1 C12 C10 127.2(3) . . . ? C1 C12 C11 150.1(4) . . . ? C1 C12 H1 90.2 . . . no C1 C12 H2 78.5 . . . no C1 C12 H2 91.3 . . . no C1 C12 H3 74.6 . . . no C1 C12 H4 70.3 . . . no C1 C12 H6 121.3 . . . no C1 C12 H8 64.3 . . . no C1 C12 H9 134.4 . . . no C1 C12 H10 155.6 . . . no C1 C12 H11 79.6 . . . no C1 C12 C2 115.7(2) 2_565 2_565 2_565 ? C1 C12 C5 129.4(2) 2_565 2_565 2_565 ? C1 C12 C7 137.2(4) 2_565 2_565 2_565 ? C1 C12 C8 153.6(2) 2_565 2_565 2_565 ? C1 C12 C9 145.4(2) 2_565 2_565 2_565 ? C1 C12 C10 121.3(3) 2_565 2_565 2_565 ? C1 C12 C11 95.0(4) 2_565 2_565 2_565 ? C1 C12 H1 57.1 2_565 2_565 2_565 no C1 C12 H2 118.9 2_565 2_565 2_565 no C1 C12 H2 59.2 2_565 2_565 2_565 no C1 C12 H3 146.7 2_565 2_565 2_565 no C1 C12 H4 79.8 2_565 2_565 2_565 no C1 C12 H6 100.1 2_565 2_565 2_565 no C1 C12 H8 150.4 2_565 2_565 2_565 no C1 C12 H9 113.8 2_565 2_565 2_565 no C1 C12 H10 72.0 2_565 2_565 2_565 no C1 C12 H11 34.5 2_565 2_565 2_565 no C2 C12 C5 24.25(11) . . . ? C2 C12 C7 38.9(3) . . . ? C2 C12 C8 65.4(2) . . . ? C2 C12 C9 93.9(2) . . . ? C2 C12 C10 122.6(3) . . . ? C2 C12 C11 148.5(4) . . . ? C2 C12 H1 77.1 . . . no C2 C12 H2 35.9 . . . no C2 C12 H2 134.3 . . . no C2 C12 H3 36.1 . . . no C2 C12 H4 109.4 . . . no C2 C12 H6 81.3 . . . no C2 C12 H8 57.4 . . . no C2 C12 H9 130.5 . . . no C2 C12 H10 160.5 . . . no C2 C12 H11 86.0 . . . no C5 C12 C7 46.7(3) . . . ? C5 C12 C8 63.2(2) . . . ? C5 C12 C9 84.8(2) . . . ? C5 C12 C10 107.6(2) . . . ? C5 C12 C11 127.0(4) . . . ? C5 C12 H1 77.0 . . . no C5 C12 H2 17.2 . . . no C5 C12 H2 155.6 . . . no C5 C12 H3 17.4 . . . no C5 C12 H4 127.5 . . . no C5 C12 H6 61.5 . . . no C5 C12 H8 57.7 . . . no C5 C12 H9 113.8 . . . no C5 C12 H10 137.1 . . . no C5 C12 H11 95.1 . . . no C7 C12 C8 29.3(3) . . . ? C7 C12 C9 59.7(3) . . . ? C7 C12 C10 90.2(4) . . . ? C7 C12 C11 120.0(5) . . . ? C7 C12 H1 116.0 . . . no C7 C12 H2 63.9 . . . no C7 C12 H2 110.0 . . . no C7 C12 H3 40.6 . . . no C7 C12 H4 81.5 . . . no C7 C12 H6 105.6 . . . no C7 C12 H8 20.6 . . . no C7 C12 H9 98.8 . . . no C7 C12 H10 145.7 . . . no C7 C12 H11 120.1 . . . no C8 C12 C9 30.4(2) . . . ? C8 C12 C10 60.9(2) . . . ? C8 C12 C11 90.6(4) . . . ? C8 C12 H1 140.1 . . . no C8 C12 H2 78.3 . . . no C8 C12 H2 100.1 . . . no C8 C12 H3 48.8 . . . no C8 C12 H4 75.6 . . . no C8 C12 H6 105.9 . . . no C8 C12 H8 8.8 . . . no C8 C12 H9 69.4 . . . no C8 C12 H10 116.4 . . . no C8 C12 H11 149.4 . . . no C9 C12 C10 30.5(2) . . . ? C9 C12 C11 60.2(3) . . . ? C9 C12 H1 153.8 . . . no C9 C12 H2 95.5 . . . no C9 C12 H2 87.7 . . . no C9 C12 H3 67.7 . . . no C9 C12 H4 73.5 . . . no C9 C12 H6 101.7 . . . no C9 C12 H8 39.2 . . . no C9 C12 H9 39.0 . . . no C9 C12 H10 86.0 . . . no C9 C12 H11 179.8 . . . no C10 C12 C11 29.8(3) . . . ? C10 C12 H1 141.7 . . . no C10 C12 H2 112.0 . . . no C10 C12 H2 75.3 . . . no C10 C12 H3 90.6 . . . no C10 C12 H4 75.6 . . . no C10 C12 H6 94.8 . . . no C10 C12 H8 69.6 . . . no C10 C12 H9 8.6 . . . no C10 C12 H10 55.5 . . . no C10 C12 H11 149.7 . . . no C11 C12 H1 117.5 . . . no C11 C12 H2 122.8 . . . no C11 C12 H2 67.1 . . . no C11 C12 H3 112.6 . . . no C11 C12 H4 81.9 . . . no C11 C12 H6 86.5 . . . no C11 C12 H8 99.4 . . . no C11 C12 H9 21.2 . . . no C11 C12 H10 25.7 . . . no C11 C12 H11 119.9 . . . no H1 C12 H2 62.9 2_665 2_665 2_665 no H1 C12 H2 116.3 2_665 2_665 2_665 no H1 C12 H3 92.5 2_665 2_665 2_665 no H1 C12 H4 132.6 2_665 2_665 2_665 no H1 C12 H6 53.0 2_665 2_665 2_665 no H1 C12 H8 133.4 2_665 2_665 2_665 no H1 C12 H9 135.4 2_665 2_665 2_665 no H1 C12 H10 94.5 2_665 2_665 2_665 no H1 C12 H11 26.3 2_665 2_665 2_665 no H2 C12 H2 169.8 . . . no H2 C12 H3 29.7 . . . no H2 C12 H4 144.1 . . . no H2 C12 H6 45.8 . . . no H2 C12 H8 73.8 . . . no H2 C12 H9 116.0 . . . no H2 C12 H10 124.7 . . . no H2 C12 H11 84.6 . . . no H2 C12 H3 148.3 1_455 1_455 1_455 no H2 C12 H4 28.5 1_455 1_455 1_455 no H2 C12 H6 143.0 1_455 1_455 1_455 no H2 C12 H8 103.3 1_455 1_455 1_455 no H2 C12 H9 72.3 1_455 1_455 1_455 no H2 C12 H10 65.2 1_455 1_455 1_455 no H2 C12 H11 92.2 1_455 1_455 1_455 no H3 C12 H4 120.8 . . . no H3 C12 H6 65.1 . . . no H3 C12 H8 45.0 . . . no H3 C12 H9 97.2 . . . no H3 C12 H10 128.9 . . . no H3 C12 H11 112.3 . . . no H4 C12 H6 168.3 1_455 1_455 1_455 no H4 C12 H8 76.8 1_455 1_455 1_455 no H4 C12 H9 76.9 1_455 1_455 1_455 no H4 C12 H10 89.3 1_455 1_455 1_455 no H4 C12 H11 106.3 1_455 1_455 1_455 no H6 C12 H8 106.5 2_665 2_665 2_665 no H6 C12 H9 92.7 2_665 2_665 2_665 no H6 C12 H10 79.7 2_665 2_665 2_665 no H6 C12 H11 78.5 2_665 2_665 2_665 no H8 C12 H9 78.2 . . . no H8 C12 H10 125.1 . . . no H8 C12 H11 140.7 . . . no H9 C12 H10 46.9 . . . no H9 C12 H11 141.1 . . . no H10 C12 H11 94.2 . . . no O1 H1 N1 137.1 1_655 1_655 1_655 no O1 H1 N1 66.2 1_655 1_655 1_655 no O1 H1 N2 173.7 1_655 1_655 1_655 no O1 H1 C1 9.3 1_655 1_655 1_655 no O1 H1 C2 123.3 1_655 1_655 1_655 no O1 H1 C2 86.2 1_655 1_655 1_655 no O1 H1 C3 156.3 1_655 1_655 1_655 no O1 H1 C4 167.5 1_655 1_655 1_655 no O1 H1 C5 90.6 1_655 1_655 1_655 no O1 H1 C6 135.7 1_655 1_655 1_655 no O1 H1 C8 64.4 1_655 1_655 1_655 no O1 H1 C12 74.0 1_655 1_655 1_655 no O1 H1 H2 89.6 1_655 1_655 1_655 no O1 H1 H2 131.3 1_655 1_655 1_655 no O1 H1 H3 93.1 1_655 1_655 1_655 no O1 H1 H3 101.6 1_655 1_655 1_655 no O1 H1 H4 68.3 1_655 1_655 1_655 no O1 H1 H5 139.3 1_655 1_655 1_655 no O1 H1 H6 128.1 1_655 1_655 1_655 no O1 H1 H7 115.1 1_655 1_655 1_655 no O1 H1 H8 63.1 1_655 1_655 1_655 no O1 H1 H11 63.0 1_655 1_655 1_655 no N1 H1 N1 104.5 . . . no N1 H1 N2 41.8 . . . no N1 H1 C1 146.1 . . . no N1 H1 C2 14.1 . . . no N1 H1 C2 84.7 . . . no N1 H1 C3 19.5 . . . no N1 H1 C4 53.8 . . . no N1 H1 C5 47.1 . . . no N1 H1 C6 86.7 . . . no N1 H1 C8 134.0 . . . no N1 H1 C12 123.8 . . . no N1 H1 H2 52.9 . . . no N1 H1 H2 67.2 . . . no N1 H1 H3 44.1 . . . no N1 H1 H3 93.6 . . . no N1 H1 H4 68.9 . . . no N1 H1 H5 82.0 . . . no N1 H1 H6 93.6 . . . no N1 H1 H7 104.7 . . . no N1 H1 H8 140.0 . . . no N1 H1 H11 128.7 . . . no N1 H1 N2 107.5 2_655 2_655 2_655 no N1 H1 C1 69.4 2_655 2_655 2_655 no N1 H1 C2 102.1 2_655 2_655 2_655 no N1 H1 C2 21.3 2_655 2_655 2_655 no N1 H1 C3 107.6 2_655 2_655 2_655 no N1 H1 C4 107.5 2_655 2_655 2_655 no N1 H1 C5 94.1 2_655 2_655 2_655 no N1 H1 C6 102.6 2_655 2_655 2_655 no N1 H1 C8 38.1 2_655 2_655 2_655 no N1 H1 C12 131.3 2_655 2_655 2_655 no N1 H1 H2 110.4 2_655 2_655 2_655 no N1 H1 H2 161.6 2_655 2_655 2_655 no N1 H1 H3 85.4 2_655 2_655 2_655 no N1 H1 H3 41.7 2_655 2_655 2_655 no N1 H1 H4 79.0 2_655 2_655 2_655 no N1 H1 H5 98.2 2_655 2_655 2_655 no N1 H1 H6 119.5 2_655 2_655 2_655 no N1 H1 H7 83.9 2_655 2_655 2_655 no N1 H1 H8 45.0 2_655 2_655 2_655 no N1 H1 H11 123.9 2_655 2_655 2_655 no N2 H1 C1 171.5 . . . no N2 H1 C2 55.9 . . . no N2 H1 C2 87.5 . . . no N2 H1 C3 22.4 . . . no N2 H1 C4 11.9 . . . no N2 H1 C5 89.0 . . . no N2 H1 C6 44.9 . . . no N2 H1 C8 111.5 . . . no N2 H1 C12 111.9 . . . no N2 H1 H2 91.9 . . . no N2 H1 H2 55.0 . . . no N2 H1 H3 85.3 . . . no N2 H1 H3 73.0 . . . no N2 H1 H4 110.4 . . . no N2 H1 H5 40.3 . . . no N2 H1 H6 55.1 . . . no N2 H1 H7 63.9 . . . no N2 H1 H8 113.5 . . . no N2 H1 H11 123.0 . . . no C1 H1 C2 132.1 1_655 1_655 1_655 no C1 H1 C2 90.3 1_655 1_655 1_655 no C1 H1 C3 165.5 1_655 1_655 1_655 no C1 H1 C4 160.0 1_655 1_655 1_655 no C1 H1 C5 99.1 1_655 1_655 1_655 no C1 H1 C6 127.1 1_655 1_655 1_655 no C1 H1 C8 61.0 1_655 1_655 1_655 no C1 H1 C12 67.3 1_655 1_655 1_655 no C1 H1 H2 96.6 1_655 1_655 1_655 no C1 H1 H2 126.9 1_655 1_655 1_655 no C1 H1 H3 102.2 1_655 1_655 1_655 no C1 H1 H3 100.8 1_655 1_655 1_655 no C1 H1 H4 77.2 1_655 1_655 1_655 no C1 H1 H5 131.4 1_655 1_655 1_655 no C1 H1 H6 118.8 1_655 1_655 1_655 no C1 H1 H7 107.6 1_655 1_655 1_655 no C1 H1 H8 58.6 1_655 1_655 1_655 no C1 H1 H11 56.9 1_655 1_655 1_655 no C2 H1 C2 84.9 . . . no C2 H1 C3 33.6 . . . no C2 H1 C4 67.8 . . . no C2 H1 C5 33.0 . . . no C2 H1 C6 100.8 . . . no C2 H1 C8 137.2 . . . no C2 H1 C12 123.3 . . . no C2 H1 H2 40.2 . . . no C2 H1 H2 73.8 . . . no C2 H1 H3 30.6 . . . no C2 H1 H3 101.1 . . . no C2 H1 H4 55.0 . . . no C2 H1 H5 96.1 . . . no C2 H1 H6 106.5 . . . no C2 H1 H7 118.5 . . . no C2 H1 H8 144.2 . . . no C2 H1 H11 124.8 . . . no C2 H1 C3 86.3 2_655 2_655 2_655 no C2 H1 C4 89.4 2_655 2_655 2_655 no C2 H1 C5 86.4 2_655 2_655 2_655 no C2 H1 C6 93.8 2_655 2_655 2_655 no C2 H1 C8 52.6 2_655 2_655 2_655 no C2 H1 C12 151.3 2_655 2_655 2_655 no C2 H1 H2 104.6 2_655 2_655 2_655 no C2 H1 H2 142.5 2_655 2_655 2_655 no C2 H1 H3 76.1 2_655 2_655 2_655 no C2 H1 H3 33.9 2_655 2_655 2_655 no C2 H1 H4 78.7 2_655 2_655 2_655 no C2 H1 H5 87.7 2_655 2_655 2_655 no C2 H1 H6 114.0 2_655 2_655 2_655 no C2 H1 H7 81.1 2_655 2_655 2_655 no C2 H1 H8 59.7 2_655 2_655 2_655 no C2 H1 H11 145.2 2_655 2_655 2_655 no C3 H1 C4 34.3 . . . no C3 H1 C5 66.6 . . . no C3 H1 C6 67.2 . . . no C3 H1 C8 125.9 . . . no C3 H1 C12 119.7 . . . no C3 H1 H2 70.7 . . . no C3 H1 H2 59.0 . . . no C3 H1 H3 63.3 . . . no C3 H1 H3 84.2 . . . no C3 H1 H4 88.3 . . . no C3 H1 H5 62.6 . . . no C3 H1 H6 75.3 . . . no C3 H1 H7 85.8 . . . no C3 H1 H8 129.9 . . . no C3 H1 H11 128.4 . . . no C4 H1 C5 100.8 . . . no C4 H1 C6 33.0 . . . no C4 H1 C8 103.8 . . . no C4 H1 C12 105.4 . . . no C4 H1 H2 102.8 . . . no C4 H1 H2 54.2 . . . no C4 H1 H3 97.2 . . . no C4 H1 H3 68.9 . . . no C4 H1 H4 122.3 . . . no C4 H1 H5 28.6 . . . no C4 H1 H6 44.3 . . . no C4 H1 H7 52.6 . . . no C4 H1 H8 104.6 . . . no C4 H1 H11 117.0 . . . no C5 H1 C6 133.7 . . . no C5 H1 C8 131.0 . . . no C5 H1 C12 113.8 . . . no C5 H1 H2 18.4 . . . no C5 H1 H2 91.5 . . . no C5 H1 H3 10.8 . . . no C5 H1 H3 116.0 . . . no C5 H1 H4 23.3 . . . no C5 H1 H5 129.1 . . . no C5 H1 H6 135.5 . . . no C5 H1 H7 150.4 . . . no C5 H1 H8 136.6 . . . no C5 H1 H11 108.5 . . . no C6 H1 C8 80.7 . . . no C6 H1 C12 86.6 . . . no C6 H1 H2 132.5 . . . no C6 H1 H2 61.6 . . . no C6 H1 H3 129.9 . . . no C6 H1 H3 61.7 . . . no C6 H1 H4 154.9 . . . no C6 H1 H5 7.4 . . . no C6 H1 H6 20.8 . . . no C6 H1 H7 23.2 . . . no C6 H1 H8 78.8 . . . no C6 H1 H11 97.4 . . . no C8 H1 C12 99.5 2_655 2_655 2_655 no C8 H1 H2 144.3 2_655 2_655 2_655 no C8 H1 H2 137.0 2_655 2_655 2_655 no C8 H1 H3 123.3 2_655 2_655 2_655 no C8 H1 H3 41.8 2_655 2_655 2_655 no C8 H1 H4 111.7 2_655 2_655 2_655 no C8 H1 H5 80.2 2_655 2_655 2_655 no C8 H1 H6 89.9 2_655 2_655 2_655 no C8 H1 H7 57.6 2_655 2_655 2_655 no C8 H1 H8 7.2 2_655 2_655 2_655 no C8 H1 H11 96.9 2_655 2_655 2_655 no C12 H1 H2 95.9 2_665 2_665 2_665 no C12 H1 H2 60.8 2_665 2_665 2_665 no C12 H1 H3 124.6 2_665 2_665 2_665 no C12 H1 H3 130.0 2_665 2_665 2_665 no C12 H1 H4 111.5 2_665 2_665 2_665 no C12 H1 H5 93.9 2_665 2_665 2_665 no C12 H1 H6 66.5 2_665 2_665 2_665 no C12 H1 H7 88.6 2_665 2_665 2_665 no C12 H1 H8 92.5 2_665 2_665 2_665 no C12 H1 H11 11.7 2_665 2_665 2_665 no H2 H1 H2 78.4 . . . no H2 H1 H3 29.1 . . . no H2 H1 H3 134.0 . . . no H2 H1 H4 32.7 . . . no H2 H1 H5 130.8 . . . no H2 H1 H6 125.8 . . . no H2 H1 H7 155.1 . . . no H2 H1 H8 148.0 . . . no H2 H1 H11 91.8 . . . no H2 H1 H3 97.7 2_665 2_665 2_665 no H2 H1 H3 120.6 2_665 2_665 2_665 no H2 H1 H4 111.1 2_665 2_665 2_665 no H2 H1 H5 65.0 2_665 2_665 2_665 no H2 H1 H6 47.8 2_665 2_665 2_665 no H2 H1 H7 82.6 2_665 2_665 2_665 no H2 H1 H8 131.8 2_665 2_665 2_665 no H2 H1 H11 70.3 2_665 2_665 2_665 no H3 H1 H3 105.2 . . . no H3 H1 H4 25.1 . . . no H3 H1 H5 124.2 . . . no H3 H1 H6 137.0 . . . no H3 H1 H7 142.3 . . . no H3 H1 H8 129.7 . . . no H3 H1 H11 118.9 . . . no H3 H1 H4 112.4 2_655 2_655 2_655 no H3 H1 H5 56.7 2_655 2_655 2_655 no H3 H1 H6 80.8 2_655 2_655 2_655 no H3 H1 H7 47.2 2_655 2_655 2_655 no H3 H1 H8 46.8 2_655 2_655 2_655 no H3 H1 H11 133.1 2_655 2_655 2_655 no H4 H1 H5 148.7 . . . no H4 H1 H6 158.1 . . . no H4 H1 H7 159.3 . . . no H4 H1 H8 116.1 . . . no H4 H1 H11 102.4 . . . no H5 H1 H6 27.8 . . . no H5 H1 H7 24.4 . . . no H5 H1 H8 79.2 . . . no H5 H1 H11 104.8 . . . no H6 H1 H7 35.6 . . . no H6 H1 H8 85.8 . . . no H6 H1 H11 77.7 . . . no H7 H1 H8 55.6 . . . no H7 H1 H11 96.8 . . . no H8 H1 H11 90.3 2_655 2_655 2_655 no O3 H2 N1 109.1 2_554 2_554 2_554 no O3 H2 N1 136.5 2_554 2_554 2_554 no O3 H2 N2 98.4 2_554 2_554 2_554 no O3 H2 C1 119.0 2_554 2_554 2_554 no O3 H2 C2 126.7 2_554 2_554 2_554 no O3 H2 C2 133.3 2_554 2_554 2_554 no O3 H2 C3 146.9 2_554 2_554 2_554 no O3 H2 C3 111.9 2_554 2_554 2_554 no O3 H2 C4 93.6 2_554 2_554 2_554 no O3 H2 C5 99.6 2_554 2_554 2_554 no O3 H2 C6 67.3 2_554 2_554 2_554 no O3 H2 C7 82.8 2_554 2_554 2_554 no O3 H2 C8 70.0 2_554 2_554 2_554 no O3 H2 C11 71.1 2_554 2_554 2_554 no O3 H2 C12 77.8 2_554 2_554 2_554 no O3 H2 C12 92.8 2_554 2_554 2_554 no O3 H2 H1 151.3 2_554 2_554 2_554 no O3 H2 H1 104.5 2_554 2_554 2_554 no O3 H2 H3 65.8 2_554 2_554 2_554 no O3 H2 H4 105.6 2_554 2_554 2_554 no O3 H2 H6 51.6 2_554 2_554 2_554 no O3 H2 H10 66.2 2_554 2_554 2_554 no O3 H2 H11 90.1 2_554 2_554 2_554 no N1 H2 N1 102.2 . . . no N1 H2 N2 133.7 . . . no N1 H2 C1 123.7 . . . no N1 H2 C2 26.1 . . . no N1 H2 C2 86.4 . . . no N1 H2 C3 46.0 . . . no N1 H2 C3 89.9 . . . no N1 H2 C4 114.8 . . . no N1 H2 C5 55.8 . . . no N1 H2 C6 116.1 . . . no N1 H2 C7 27.4 . . . no N1 H2 C8 39.9 . . . no N1 H2 C11 158.6 . . . no N1 H2 C12 43.8 . . . no N1 H2 C12 145.6 . . . no N1 H2 H1 65.4 . . . no N1 H2 H1 77.3 . . . no N1 H2 H3 62.6 . . . no N1 H2 H4 87.2 . . . no N1 H2 H6 110.8 . . . no N1 H2 H10 174.1 . . . no N1 H2 H11 47.3 . . . no N1 H2 N2 38.8 2_665 2_665 2_665 no N1 H2 C1 21.5 2_665 2_665 2_665 no N1 H2 C2 93.9 2_665 2_665 2_665 no N1 H2 C2 21.4 2_665 2_665 2_665 no N1 H2 C3 76.2 2_665 2_665 2_665 no N1 H2 C3 37.9 2_665 2_665 2_665 no N1 H2 C4 45.0 2_665 2_665 2_665 no N1 H2 C5 123.1 2_665 2_665 2_665 no N1 H2 C6 72.1 2_665 2_665 2_665 no N1 H2 C7 119.2 2_665 2_665 2_665 no N1 H2 C8 139.0 2_665 2_665 2_665 no N1 H2 C11 90.1 2_665 2_665 2_665 no N1 H2 C12 107.3 2_665 2_665 2_665 no N1 H2 C12 76.6 2_665 2_665 2_665 no N1 H2 H1 70.0 2_665 2_665 2_665 no N1 H2 H1 53.9 2_665 2_665 2_665 no N1 H2 H3 157.7 2_665 2_665 2_665 no N1 H2 H4 105.5 2_665 2_665 2_665 no N1 H2 H6 89.5 2_665 2_665 2_665 no N1 H2 H10 83.7 2_665 2_665 2_665 no N1 H2 H11 89.5 2_665 2_665 2_665 no N2 H2 C1 21.7 2_665 2_665 2_665 no N2 H2 C2 132.4 2_665 2_665 2_665 no N2 H2 C2 48.5 2_665 2_665 2_665 no N2 H2 C3 114.7 2_665 2_665 2_665 no N2 H2 C3 44.7 2_665 2_665 2_665 no N2 H2 C4 24.7 2_665 2_665 2_665 no N2 H2 C5 153.7 2_665 2_665 2_665 no N2 H2 C6 43.6 2_665 2_665 2_665 no N2 H2 C7 134.8 2_665 2_665 2_665 no N2 H2 C8 149.0 2_665 2_665 2_665 no N2 H2 C11 65.5 2_665 2_665 2_665 no N2 H2 C12 112.2 2_665 2_665 2_665 no N2 H2 C12 64.6 2_665 2_665 2_665 no N2 H2 H1 104.9 2_665 2_665 2_665 no N2 H2 H1 59.9 2_665 2_665 2_665 no N2 H2 H3 162.2 2_665 2_665 2_665 no N2 H2 H4 120.8 2_665 2_665 2_665 no N2 H2 H6 60.0 2_665 2_665 2_665 no N2 H2 H10 51.8 2_665 2_665 2_665 no N2 H2 H11 97.9 2_665 2_665 2_665 no C1 H2 C2 113.8 2_665 2_665 2_665 no C1 H2 C2 39.2 2_665 2_665 2_665 no C1 H2 C3 94.0 2_665 2_665 2_665 no C1 H2 C3 46.8 2_665 2_665 2_665 no C1 H2 C4 39.3 2_665 2_665 2_665 no C1 H2 C5 133.7 2_665 2_665 2_665 no C1 H2 C6 63.6 2_665 2_665 2_665 no C1 H2 C7 137.8 2_665 2_665 2_665 no C1 H2 C8 157.7 2_665 2_665 2_665 no C1 H2 C11 70.1 2_665 2_665 2_665 no C1 H2 C12 120.6 2_665 2_665 2_665 no C1 H2 C12 60.3 2_665 2_665 2_665 no C1 H2 H1 83.2 2_665 2_665 2_665 no C1 H2 H1 64.2 2_665 2_665 2_665 no C1 H2 H3 165.0 2_665 2_665 2_665 no C1 H2 H4 105.4 2_665 2_665 2_665 no C1 H2 H6 80.7 2_665 2_665 2_665 no C1 H2 H10 62.3 2_665 2_665 2_665 no C1 H2 H11 103.3 2_665 2_665 2_665 no C2 H2 C2 85.9 . . . no C2 H2 C3 22.0 . . . no C2 H2 C3 98.4 . . . no C2 H2 C4 125.0 . . . no C2 H2 C5 41.7 . . . no C2 H2 C6 137.3 . . . no C2 H2 C7 52.0 . . . no C2 H2 C8 58.3 . . . no C2 H2 C11 137.2 . . . no C2 H2 C12 69.9 . . . no C2 H2 C12 119.8 . . . no C2 H2 H1 40.1 . . . no C2 H2 H1 91.6 . . . no C2 H2 H3 65.2 . . . no C2 H2 H4 65.2 . . . no C2 H2 H6 136.1 . . . no C2 H2 H10 154.4 . . . no C2 H2 H11 71.1 . . . no C2 H2 C3 74.1 2_665 2_665 2_665 no C2 H2 C3 21.9 2_665 2_665 2_665 no C2 H2 C4 41.6 2_665 2_665 2_665 no C2 H2 C5 124.2 2_665 2_665 2_665 no C2 H2 C6 66.3 2_665 2_665 2_665 no C2 H2 C7 99.0 2_665 2_665 2_665 no C2 H2 C8 119.1 2_665 2_665 2_665 no C2 H2 C11 109.3 2_665 2_665 2_665 no C2 H2 C12 85.9 2_665 2_665 2_665 no C2 H2 C12 97.7 2_665 2_665 2_665 no C2 H2 H1 75.4 2_665 2_665 2_665 no C2 H2 H1 34.5 2_665 2_665 2_665 no C2 H2 H3 148.8 2_665 2_665 2_665 no C2 H2 H4 119.4 2_665 2_665 2_665 no C2 H2 H6 81.6 2_665 2_665 2_665 no C2 H2 H10 99.4 2_665 2_665 2_665 no C2 H2 H11 68.1 2_665 2_665 2_665 no C3 H2 C3 92.0 . . . no C3 H2 C4 115.8 . . . no C3 H2 C5 50.1 . . . no C3 H2 C6 138.0 . . . no C3 H2 C7 73.1 . . . no C3 H2 C8 80.3 . . . no C3 H2 C11 123.0 . . . no C3 H2 C12 88.0 . . . no C3 H2 C12 102.2 . . . no C3 H2 H1 19.7 . . . no C3 H2 H1 91.6 . . . no C3 H2 H3 81.6 . . . no C3 H2 H4 59.2 . . . no C3 H2 H6 146.6 . . . no C3 H2 H10 136.5 . . . no C3 H2 H11 84.3 . . . no C3 H2 C4 26.7 2_665 2_665 2_665 no C3 H2 C5 140.0 2_665 2_665 2_665 no C3 H2 C6 46.4 2_665 2_665 2_665 no C3 H2 C7 92.6 2_665 2_665 2_665 no C3 H2 C8 111.5 2_665 2_665 2_665 no C3 H2 C11 110.2 2_665 2_665 2_665 no C3 H2 C12 73.7 2_665 2_665 2_665 no C3 H2 C12 106.5 2_665 2_665 2_665 no C3 H2 H1 96.5 2_665 2_665 2_665 no C3 H2 H1 17.4 2_665 2_665 2_665 no C3 H2 H3 147.1 2_665 2_665 2_665 no C3 H2 H4 141.2 2_665 2_665 2_665 no C3 H2 H6 60.4 2_665 2_665 2_665 no C3 H2 H10 95.2 2_665 2_665 2_665 no C3 H2 H11 56.6 2_665 2_665 2_665 no C4 H2 C5 165.8 2_665 2_665 2_665 no C4 H2 C6 27.1 2_665 2_665 2_665 no C4 H2 C7 110.2 2_665 2_665 2_665 no C4 H2 C8 124.8 2_665 2_665 2_665 no C4 H2 C11 86.2 2_665 2_665 2_665 no C4 H2 C12 87.5 2_665 2_665 2_665 no C4 H2 C12 88.9 2_665 2_665 2_665 no C4 H2 H1 114.5 2_665 2_665 2_665 no C4 H2 H1 37.7 2_665 2_665 2_665 no C4 H2 H3 154.4 2_665 2_665 2_665 no C4 H2 H4 144.4 2_665 2_665 2_665 no C4 H2 H6 44.5 2_665 2_665 2_665 no C4 H2 H10 69.7 2_665 2_665 2_665 no C4 H2 H11 73.7 2_665 2_665 2_665 no C5 H2 C6 162.7 . . . no C5 H2 C7 66.8 . . . no C5 H2 C8 56.6 . . . no C5 H2 C11 102.8 . . . no C5 H2 C12 90.3 . . . no C5 H2 C12 95.5 . . . no C5 H2 H1 53.1 . . . no C5 H2 H1 132.1 . . . no C5 H2 H3 35.4 . . . no C5 H2 H4 35.0 . . . no C5 H2 H6 145.6 . . . no C5 H2 H10 120.5 . . . no C5 H2 H11 101.1 . . . no C6 H2 C7 99.3 2_665 2_665 2_665 no C6 H2 C8 106.8 2_665 2_665 2_665 no C6 H2 C11 84.2 2_665 2_665 2_665 no C6 H2 C12 76.1 2_665 2_665 2_665 no C6 H2 C12 96.5 2_665 2_665 2_665 no C6 H2 H1 141.2 2_665 2_665 2_665 no C6 H2 H1 47.2 2_665 2_665 2_665 no C6 H2 H3 128.2 2_665 2_665 2_665 no C6 H2 H4 156.7 2_665 2_665 2_665 no C6 H2 H6 17.5 2_665 2_665 2_665 no C6 H2 H10 66.0 2_665 2_665 2_665 no C6 H2 H11 68.8 2_665 2_665 2_665 no C7 H2 C8 20.1 . . . no C7 H2 C11 150.2 . . . no C7 H2 C12 23.5 . . . no C7 H2 C12 160.5 . . . no C7 H2 H1 92.1 . . . no C7 H2 H1 75.9 . . . no C7 H2 H3 54.6 . . . no C7 H2 H4 101.8 . . . no C7 H2 H6 88.7 . . . no C7 H2 H10 148.7 . . . no C7 H2 H11 37.0 . . . no C8 H2 C11 130.9 . . . no C8 H2 C12 38.4 . . . no C8 H2 C12 141.8 . . . no C8 H2 H1 96.5 . . . no C8 H2 H1 94.2 . . . no C8 H2 H3 35.7 . . . no C8 H2 H4 90.2 . . . no C8 H2 H6 92.2 . . . no C8 H2 H10 134.7 . . . no C8 H2 H11 54.9 . . . no C11 H2 C12 147.8 1_655 1_655 1_655 no C11 H2 C12 22.1 1_655 1_655 1_655 no C11 H2 H1 103.7 1_655 1_655 1_655 no C11 H2 H1 123.9 1_655 1_655 1_655 no C11 H2 H3 100.2 1_655 1_655 1_655 no C11 H2 H4 72.6 1_655 1_655 1_655 no C11 H2 H6 86.4 1_655 1_655 1_655 no C11 H2 H10 18.2 1_655 1_655 1_655 no C11 H2 H11 151.7 1_655 1_655 1_655 no C12 H2 C12 169.8 . . . no C12 H2 H1 107.6 . . . no C12 H2 H1 56.3 . . . no C12 H2 H3 73.8 . . . no C12 H2 H4 125.3 . . . no C12 H2 H6 67.4 . . . no C12 H2 H10 135.1 . . . no C12 H2 H11 17.8 . . . no C12 H2 H1 82.6 1_655 1_655 1_655 no C12 H2 H1 123.5 1_655 1_655 1_655 no C12 H2 H3 106.4 1_655 1_655 1_655 no C12 H2 H4 61.0 1_655 1_655 1_655 no C12 H2 H6 103.6 1_655 1_655 1_655 no C12 H2 H10 34.9 1_655 1_655 1_655 no C12 H2 H11 162.5 1_655 1_655 1_655 no H1 H2 H1 101.6 . . . no H1 H2 H3 88.3 . . . no H1 H2 H4 47.7 . . . no H1 H2 H6 156.9 . . . no H1 H2 H10 116.9 . . . no H1 H2 H11 102.8 . . . no H1 H2 H3 129.9 2_665 2_665 2_665 no H1 H2 H4 149.3 2_665 2_665 2_665 no H1 H2 H6 56.2 2_665 2_665 2_665 no H1 H2 H10 107.0 2_665 2_665 2_665 no H1 H2 H11 39.4 2_665 2_665 2_665 no H3 H2 H4 60.0 . . . no H3 H2 H6 110.7 . . . no H3 H2 H10 111.6 . . . no H3 H2 H11 90.6 . . . no H4 H2 H6 154.0 . . . no H4 H2 H10 90.8 . . . no H4 H2 H11 134.4 . . . no H6 H2 H10 69.4 2_665 2_665 2_665 no H6 H2 H11 65.2 2_665 2_665 2_665 no H10 H2 H11 134.1 1_655 1_655 1_655 no O3 H3 N1 126.3 2_554 2_554 2_554 no O3 H3 C2 139.6 2_554 2_554 2_554 no O3 H3 C3 145.9 2_554 2_554 2_554 no O3 H3 C3 144.0 2_554 2_554 2_554 no O3 H3 C4 123.3 2_554 2_554 2_554 no O3 H3 C5 113.2 2_554 2_554 2_554 no O3 H3 C6 101.7 2_554 2_554 2_554 no O3 H3 C7 98.8 2_554 2_554 2_554 no O3 H3 C8 94.2 2_554 2_554 2_554 no O3 H3 C9 74.4 2_554 2_554 2_554 no O3 H3 C12 81.6 2_554 2_554 2_554 no O3 H3 H1 140.8 2_554 2_554 2_554 no O3 H3 H1 142.8 2_554 2_554 2_554 no O3 H3 H2 80.1 2_554 2_554 2_554 no O3 H3 H4 115.2 2_554 2_554 2_554 no O3 H3 H5 87.9 2_554 2_554 2_554 no O3 H3 H6 43.3 2_554 2_554 2_554 no O3 H3 H7 98.5 2_554 2_554 2_554 no O3 H3 H8 109.6 2_554 2_554 2_554 no O3 H3 H9 46.3 2_554 2_554 2_554 no N1 H3 C2 31.7 . . . no N1 H3 C3 44.8 . . . no N1 H3 C3 84.0 . . . no N1 H3 C4 106.6 . . . no N1 H3 C5 70.4 . . . no N1 H3 C6 119.3 . . . no N1 H3 C7 32.3 . . . no N1 H3 C8 55.7 . . . no N1 H3 C9 72.7 . . . no N1 H3 C12 45.1 . . . no N1 H3 H1 61.9 . . . no N1 H3 H1 73.6 . . . no N1 H3 H2 80.8 . . . no N1 H3 H4 97.0 . . . no N1 H3 H5 137.3 . . . no N1 H3 H6 92.2 . . . no N1 H3 H7 111.3 . . . no N1 H3 H8 61.5 . . . no N1 H3 H9 142.1 . . . no C2 H3 C3 14.1 . . . no C2 H3 C3 76.3 . . . no C2 H3 C4 95.9 . . . no C2 H3 C5 42.1 . . . no C2 H3 C6 118.7 . . . no C2 H3 C7 63.2 . . . no C2 H3 C8 86.6 . . . no C2 H3 C9 104.3 . . . no C2 H3 C12 70.9 . . . no C2 H3 H1 30.6 . . . no C2 H3 H1 75.0 . . . no C2 H3 H2 65.4 . . . no C2 H3 H4 65.3 . . . no C2 H3 H5 131.3 . . . no C2 H3 H6 96.4 . . . no C2 H3 H7 120.3 . . . no C2 H3 H8 86.4 . . . no C2 H3 H9 171.3 . . . no C3 H3 C3 68.4 . . . no C3 H3 C4 85.6 . . . no C3 H3 C5 36.2 . . . no C3 H3 C6 110.1 . . . no C3 H3 C7 76.9 . . . no C3 H3 C8 97.9 . . . no C3 H3 C9 116.8 . . . no C3 H3 C12 84.9 . . . no C3 H3 H1 17.2 . . . no C3 H3 H1 71.2 . . . no C3 H3 H2 66.3 . . . no C3 H3 H4 52.6 . . . no C3 H3 H5 119.9 . . . no C3 H3 H6 103.5 . . . no C3 H3 H7 115.5 . . . no C3 H3 H8 93.3 . . . no C3 H3 H9 165.6 . . . no C3 H3 C4 22.7 2_655 2_655 2_655 no C3 H3 C5 93.9 2_655 2_655 2_655 no C3 H3 C6 42.4 2_655 2_655 2_655 no C3 H3 C7 101.4 2_655 2_655 2_655 no C3 H3 C8 88.1 2_655 2_655 2_655 no C3 H3 C9 101.6 2_655 2_655 2_655 no C3 H3 C12 122.1 2_655 2_655 2_655 no C3 H3 H1 66.9 2_655 2_655 2_655 no C3 H3 H1 17.3 2_655 2_655 2_655 no C3 H3 H2 128.6 2_655 2_655 2_655 no C3 H3 H4 73.8 2_655 2_655 2_655 no C3 H3 H5 56.8 2_655 2_655 2_655 no C3 H3 H6 171.4 2_655 2_655 2_655 no C3 H3 H7 47.7 2_655 2_655 2_655 no C3 H3 H8 64.7 2_655 2_655 2_655 no C3 H3 H9 98.2 2_655 2_655 2_655 no C4 H3 C5 101.4 2_655 2_655 2_655 no C4 H3 C6 25.5 2_655 2_655 2_655 no C4 H3 C7 121.1 2_655 2_655 2_655 no C4 H3 C8 100.6 2_655 2_655 2_655 no C4 H3 C9 107.8 2_655 2_655 2_655 no C4 H3 C12 141.7 2_655 2_655 2_655 no C4 H3 H1 78.9 2_655 2_655 2_655 no C4 H3 H1 35.8 2_655 2_655 2_655 no C4 H3 H2 131.7 2_655 2_655 2_655 no C4 H3 H4 71.7 2_655 2_655 2_655 no C4 H3 H5 35.5 2_655 2_655 2_655 no C4 H3 H6 159.7 2_655 2_655 2_655 no C4 H3 H7 37.7 2_655 2_655 2_655 no C4 H3 H8 76.7 2_655 2_655 2_655 no C4 H3 H9 80.2 2_655 2_655 2_655 no C5 H3 C6 125.7 . . . no C5 H3 C7 96.2 . . . no C5 H3 C8 125.6 . . . no C5 H3 C9 138.0 . . . no C5 H3 C12 92.3 . . . no C5 H3 H1 28.1 . . . no C5 H3 H1 102.9 . . . no C5 H3 H2 34.9 . . . no C5 H3 H4 35.3 . . . no C5 H3 H5 123.3 . . . no C5 H3 H6 77.5 . . . no C5 H3 H7 139.1 . . . no C5 H3 H8 128.5 . . . no C5 H3 H9 146.1 . . . no C6 H3 C7 118.8 2_655 2_655 2_655 no C6 H3 C8 90.0 2_655 2_655 2_655 no C6 H3 C9 89.9 2_655 2_655 2_655 no C6 H3 C12 134.3 2_655 2_655 2_655 no C6 H3 H1 104.4 2_655 2_655 2_655 no C6 H3 H1 46.7 2_655 2_655 2_655 no C6 H3 H2 149.2 2_655 2_655 2_655 no C6 H3 H4 92.7 2_655 2_655 2_655 no C6 H3 H5 18.1 2_655 2_655 2_655 no C6 H3 H6 144.7 2_655 2_655 2_655 no C6 H3 H7 16.2 2_655 2_655 2_655 no C6 H3 H8 69.3 2_655 2_655 2_655 no C6 H3 H9 56.0 2_655 2_655 2_655 no C7 H3 C8 31.3 . . . no C7 H3 C9 42.7 . . . no C7 H3 C12 20.8 . . . no C7 H3 H1 93.8 . . . no C7 H3 H1 85.6 . . . no C7 H3 H2 90.9 . . . no C7 H3 H4 127.9 . . . no C7 H3 H5 133.5 . . . no C7 H3 H6 78.9 . . . no C7 H3 H7 104.2 . . . no C7 H3 H8 49.5 . . . no C7 H3 H9 112.1 . . . no C8 H3 C9 20.2 . . . no C8 H3 C12 44.6 . . . no C8 H3 H1 114.5 . . . no C8 H3 H1 70.8 . . . no C8 H3 H2 120.7 . . . no C8 H3 H4 149.2 . . . no C8 H3 H5 102.7 . . . no C8 H3 H6 96.2 . . . no C8 H3 H7 74.3 . . . no C8 H3 H8 24.0 . . . no C8 H3 H9 86.5 . . . no C9 H3 C12 46.5 . . . no C9 H3 H1 133.8 . . . no C9 H3 H1 85.1 . . . no C9 H3 H2 119.6 . . . no C9 H3 H4 169.2 . . . no C9 H3 H5 97.5 . . . no C9 H3 H6 84.5 . . . no C9 H3 H7 73.9 . . . no C9 H3 H8 38.1 . . . no C9 H3 H9 69.9 . . . no C12 H3 H1 99.9 . . . no C12 H3 H1 106.4 . . . no C12 H3 H2 76.5 . . . no C12 H3 H4 127.5 . . . no C12 H3 H5 144.0 . . . no C12 H3 H6 58.2 . . . no C12 H3 H7 118.4 . . . no C12 H3 H8 66.9 . . . no C12 H3 H9 107.4 . . . no H1 H3 H1 74.8 . . . no H1 H3 H2 62.6 . . . no H1 H3 H4 35.5 . . . no H1 H3 H5 109.6 . . . no H1 H3 H6 104.5 . . . no H1 H3 H7 114.2 . . . no H1 H3 H8 106.7 . . . no H1 H3 H9 152.6 . . . no H1 H3 H2 137.0 2_655 2_655 2_655 no H1 H3 H4 89.1 2_655 2_655 2_655 no H1 H3 H5 64.0 2_655 2_655 2_655 no H1 H3 H6 164.5 2_655 2_655 2_655 no H1 H3 H7 45.3 2_655 2_655 2_655 no H1 H3 H8 47.6 2_655 2_655 2_655 no H1 H3 H9 97.7 2_655 2_655 2_655 no H2 H3 H4 60.0 . . . no H2 H3 H5 135.4 . . . no H2 H3 H6 42.9 . . . no H2 H3 H7 164.9 . . . no H2 H3 H8 139.6 . . . no H2 H3 H9 123.0 . . . no H4 H3 H5 88.1 . . . no H4 H3 H6 99.1 . . . no H4 H3 H7 108.2 . . . no H4 H3 H8 134.3 . . . no H4 H3 H9 120.0 . . . no H5 H3 H6 128.9 2_655 2_655 2_655 no H5 H3 H7 29.7 2_655 2_655 2_655 no H5 H3 H8 84.8 2_655 2_655 2_655 no H5 H3 H9 45.7 2_655 2_655 2_655 no H6 H3 H7 140.7 2_665 2_665 2_665 no H6 H3 H8 120.1 2_665 2_665 2_665 no H6 H3 H9 89.6 2_665 2_665 2_665 no H7 H3 H8 55.1 2_655 2_655 2_655 no H7 H3 H9 52.5 2_655 2_655 2_655 no H8 H3 H9 85.1 . . . no O1 H4 N1 120.4 1_655 1_655 1_655 no O1 H4 N2 79.0 1_655 1_655 1_655 no O1 H4 C1 11.2 1_655 1_655 1_655 no O1 H4 C2 106.8 1_655 1_655 1_655 no O1 H4 C3 76.3 1_655 1_655 1_655 no O1 H4 C3 93.2 1_655 1_655 1_655 no O1 H4 C4 96.2 1_655 1_655 1_655 no O1 H4 C5 142.2 1_655 1_655 1_655 no O1 H4 C7 51.3 1_655 1_655 1_655 no O1 H4 C8 65.6 1_655 1_655 1_655 no O1 H4 C9 87.6 1_655 1_655 1_655 no O1 H4 C10 98.8 1_655 1_655 1_655 no O1 H4 C11 88.3 1_655 1_655 1_655 no O1 H4 C12 64.0 1_655 1_655 1_655 no O1 H4 H1 51.9 1_655 1_655 1_655 no O1 H4 H2 125.1 1_655 1_655 1_655 no O1 H4 H3 168.9 1_655 1_655 1_655 no O1 H4 H7 131.4 1_655 1_655 1_655 no O1 H4 H11 58.5 1_655 1_655 1_655 no O1 H4 H11 39.5 1_655 1_655 1_655 no N1 H4 N2 115.1 . . . no N1 H4 C1 131.4 . . . no N1 H4 C2 13.8 . . . no N1 H4 C3 44.1 . . . no N1 H4 C3 75.9 . . . no N1 H4 C4 94.2 . . . no N1 H4 C5 31.5 . . . no N1 H4 C7 167.9 . . . no N1 H4 C8 168.8 . . . no N1 H4 C9 151.3 . . . no N1 H4 C10 138.9 . . . no N1 H4 C11 137.5 . . . no N1 H4 C12 148.7 . . . no N1 H4 H1 68.6 . . . no N1 H4 H2 61.0 . . . no N1 H4 H3 51.4 . . . no N1 H4 H7 77.4 . . . no N1 H4 H11 135.0 . . . no N1 H4 H11 93.5 . . . no N2 H4 C1 76.8 2_655 2_655 2_655 no N2 H4 C2 117.3 2_655 2_655 2_655 no N2 H4 C3 108.6 2_655 2_655 2_655 no N2 H4 C3 39.6 2_655 2_655 2_655 no N2 H4 C4 22.3 2_655 2_655 2_655 no N2 H4 C5 129.6 2_655 2_655 2_655 no N2 H4 C7 73.8 2_655 2_655 2_655 no N2 H4 C8 55.2 2_655 2_655 2_655 no N2 H4 C9 60.8 2_655 2_655 2_655 no N2 H4 C10 82.1 2_655 2_655 2_655 no N2 H4 C11 99.9 2_655 2_655 2_655 no N2 H4 C12 96.3 2_655 2_655 2_655 no N2 H4 H1 101.1 2_655 2_655 2_655 no N2 H4 H2 155.2 2_655 2_655 2_655 no N2 H4 H3 97.6 2_655 2_655 2_655 no N2 H4 H7 53.6 2_655 2_655 2_655 no N2 H4 H11 108.8 2_655 2_655 2_655 no N2 H4 H11 117.3 2_655 2_655 2_655 no C1 H4 C2 117.7 1_655 1_655 1_655 no C1 H4 C3 87.4 1_655 1_655 1_655 no C1 H4 C3 97.9 1_655 1_655 1_655 no C1 H4 C4 96.5 1_655 1_655 1_655 no C1 H4 C5 149.8 1_655 1_655 1_655 no C1 H4 C7 40.1 1_655 1_655 1_655 no C1 H4 C8 55.2 1_655 1_655 1_655 no C1 H4 C9 76.8 1_655 1_655 1_655 no C1 H4 C10 87.6 1_655 1_655 1_655 no C1 H4 C11 77.9 1_655 1_655 1_655 no C1 H4 C12 53.9 1_655 1_655 1_655 no C1 H4 H1 62.9 1_655 1_655 1_655 no C1 H4 H2 125.4 1_655 1_655 1_655 no C1 H4 H3 174.4 1_655 1_655 1_655 no C1 H4 H7 130.5 1_655 1_655 1_655 no C1 H4 H11 50.6 1_655 1_655 1_655 no C1 H4 H11 45.4 1_655 1_655 1_655 no C2 H4 C3 30.6 . . . no C2 H4 C3 77.8 . . . no C2 H4 C4 98.9 . . . no C2 H4 C5 41.9 . . . no C2 H4 C7 155.2 . . . no C2 H4 C8 169.4 . . . no C2 H4 C9 165.1 . . . no C2 H4 C10 150.1 . . . no C2 H4 C11 141.6 . . . no C2 H4 C12 143.5 . . . no C2 H4 H1 55.0 . . . no C2 H4 H2 65.3 . . . no C2 H4 H3 65.2 . . . no C2 H4 H7 88.3 . . . no C2 H4 H11 127.6 . . . no C2 H4 H11 80.5 . . . no C3 H4 C3 76.5 . . . no C3 H4 C4 99.5 . . . no C3 H4 C5 71.3 . . . no C3 H4 C7 126.7 . . . no C3 H4 C8 140.4 . . . no C3 H4 C9 162.5 . . . no C3 H4 C10 166.8 . . . no C3 H4 C11 144.0 . . . no C3 H4 C12 127.6 . . . no C3 H4 H1 24.5 . . . no C3 H4 H2 85.5 . . . no C3 H4 H3 95.0 . . . no C3 H4 H7 106.5 . . . no C3 H4 H11 112.2 . . . no C3 H4 H11 56.6 . . . no C3 H4 C4 23.1 2_655 2_655 2_655 no C3 H4 C5 97.6 2_655 2_655 2_655 no C3 H4 C7 111.5 2_655 2_655 2_655 no C3 H4 C8 94.8 2_655 2_655 2_655 no C3 H4 C9 98.0 2_655 2_655 2_655 no C3 H4 C10 116.3 2_655 2_655 2_655 no C3 H4 C11 137.6 2_655 2_655 2_655 no C3 H4 C12 135.2 2_655 2_655 2_655 no C3 H4 H1 81.5 2_655 2_655 2_655 no C3 H4 H2 132.2 2_655 2_655 2_655 no C3 H4 H3 77.8 2_655 2_655 2_655 no C3 H4 H7 44.2 2_655 2_655 2_655 no C3 H4 H11 144.7 2_655 2_655 2_655 no C3 H4 H11 116.1 2_655 2_655 2_655 no C4 H4 C5 107.7 2_655 2_655 2_655 no C4 H4 C7 95.5 2_655 2_655 2_655 no C4 H4 C8 75.3 2_655 2_655 2_655 no C4 H4 C9 75.2 2_655 2_655 2_655 no C4 H4 C10 93.2 2_655 2_655 2_655 no C4 H4 C11 114.6 2_655 2_655 2_655 no C4 H4 C12 116.8 2_655 2_655 2_655 no C4 H4 H1 101.3 2_655 2_655 2_655 no C4 H4 H2 138.1 2_655 2_655 2_655 no C4 H4 H3 78.1 2_655 2_655 2_655 no C4 H4 H7 35.2 2_655 2_655 2_655 no C4 H4 H11 130.6 2_655 2_655 2_655 no C4 H4 H11 129.8 2_655 2_655 2_655 no C5 H4 C7 148.3 . . . no C5 H4 C8 148.1 . . . no C5 H4 C9 126.2 . . . no C5 H4 C10 108.3 . . . no C5 H4 C11 106.8 . . . no C5 H4 C12 124.5 . . . no C5 H4 H1 94.1 . . . no C5 H4 H2 34.7 . . . no C5 H4 H3 35.5 . . . no C5 H4 H7 77.4 . . . no C5 H4 H11 117.8 . . . no C5 H4 H11 104.4 . . . no C7 H4 C8 23.0 1_655 1_655 1_655 no C7 H4 C9 39.5 1_655 1_655 1_655 no C7 H4 C10 47.6 1_655 1_655 1_655 no C7 H4 C11 42.3 1_655 1_655 1_655 no C7 H4 C12 24.3 1_655 1_655 1_655 no C7 H4 H1 102.4 1_655 1_655 1_655 no C7 H4 H2 114.7 1_655 1_655 1_655 no C7 H4 H3 138.1 1_655 1_655 1_655 no C7 H4 H7 114.6 1_655 1_655 1_655 no C7 H4 H11 35.1 1_655 1_655 1_655 no C7 H4 H11 74.8 1_655 1_655 1_655 no C8 H4 C9 22.3 1_655 1_655 1_655 no C8 H4 C10 40.4 1_655 1_655 1_655 no C8 H4 C11 48.0 1_655 1_655 1_655 no C8 H4 C12 41.5 1_655 1_655 1_655 no C8 H4 H1 116.8 1_655 1_655 1_655 no C8 H4 H2 124.9 1_655 1_655 1_655 no C8 H4 H3 121.2 1_655 1_655 1_655 no C8 H4 H7 91.7 1_655 1_655 1_655 no C8 H4 H11 55.9 1_655 1_655 1_655 no C8 H4 H11 96.2 1_655 1_655 1_655 no C9 H4 C10 22.4 1_655 1_655 1_655 no C9 H4 C11 39.7 1_655 1_655 1_655 no C9 H4 C12 46.7 1_655 1_655 1_655 no C9 H4 H1 139.1 1_655 1_655 1_655 no C9 H4 H2 109.8 1_655 1_655 1_655 no C9 H4 H3 100.0 1_655 1_655 1_655 no C9 H4 H7 79.1 1_655 1_655 1_655 no C9 H4 H11 63.0 1_655 1_655 1_655 no C9 H4 H11 113.9 1_655 1_655 1_655 no C10 H4 C11 22.8 1_655 1_655 1_655 no C10 H4 C12 41.2 1_655 1_655 1_655 no C10 H4 H1 148.2 1_655 1_655 1_655 no C10 H4 H2 87.5 1_655 1_655 1_655 no C10 H4 H3 91.1 1_655 1_655 1_655 no C10 H4 H7 86.0 1_655 1_655 1_655 no C10 H4 H11 55.7 1_655 1_655 1_655 no C10 H4 H11 112.0 1_655 1_655 1_655 no C11 H4 C12 24.4 1_655 1_655 1_655 no C11 H4 H1 129.2 1_655 1_655 1_655 no C11 H4 H2 77.1 1_655 1_655 1_655 no C11 H4 H3 102.8 1_655 1_655 1_655 no C11 H4 H7 108.1 1_655 1_655 1_655 no C11 H4 H11 35.2 1_655 1_655 1_655 no C11 H4 H11 91.1 1_655 1_655 1_655 no C12 H4 H1 107.3 1_655 1_655 1_655 no C12 H4 H2 90.5 1_655 1_655 1_655 no C12 H4 H3 127.1 1_655 1_655 1_655 no C12 H4 H7 125.1 1_655 1_655 1_655 no C12 H4 H11 16.4 1_655 1_655 1_655 no C12 H4 H11 71.1 1_655 1_655 1_655 no H1 H4 H2 99.6 . . . no H1 H4 H3 119.4 . . . no H1 H4 H7 121.6 . . . no H1 H4 H11 94.1 . . . no H1 H4 H11 38.4 . . . no H2 H4 H3 60.0 . . . no H2 H4 H7 103.4 . . . no H2 H4 H11 83.1 . . . no H2 H4 H11 87.5 . . . no H3 H4 H7 43.9 . . . no H3 H4 H11 132.3 . . . no H3 H4 H11 139.8 . . . no H7 H4 H11 141.2 2_655 2_655 2_655 no H7 H4 H11 159.6 2_655 2_655 2_655 no H11 H4 H11 56.4 1_655 1_655 1_655 no O2 H5 O3 43.3 2 2 2 no O2 H5 O3 98.2 2 2 2 no O2 H5 N2 74.0 2 2 2 no O2 H5 N3 23.0 2 2 2 no O2 H5 C3 119.2 2 2 2 no O2 H5 C4 106.6 2 2 2 no O2 H5 C6 144.5 2 2 2 no O2 H5 C9 42.1 2 2 2 no O2 H5 C10 110.3 2 2 2 no O2 H5 H1 135.9 2 2 2 no O2 H5 H3 119.6 2 2 2 no O2 H5 H5 68.5 2 2 2 no O2 H5 H6 129.1 2 2 2 no O2 H5 H6 49.0 2 2 2 no O2 H5 H7 165.6 2 2 2 no O2 H5 H9 110.2 2 2 2 no O2 H5 H10 45.7 2 2 2 no O2 H5 H10 105.5 2 2 2 no O3 H5 O3 110.0 2 2 2 no O3 H5 N2 112.6 2 2 2 no O3 H5 N3 26.6 2 2 2 no O3 H5 C3 151.7 2 2 2 no O3 H5 C4 143.1 2 2 2 no O3 H5 C6 172.2 2 2 2 no O3 H5 C9 44.2 2 2 2 no O3 H5 C10 67.1 2 2 2 no O3 H5 H1 160.4 2 2 2 no O3 H5 H3 102.7 2 2 2 no O3 H5 H5 68.9 2 2 2 no O3 H5 H6 146.1 2 2 2 no O3 H5 H6 42.2 2 2 2 no O3 H5 H7 137.5 2 2 2 no O3 H5 H9 67.4 2 2 2 no O3 H5 H10 83.9 2 2 2 no O3 H5 H10 72.5 2 2 2 no O3 H5 N2 98.7 1_666 1_666 1_666 no O3 H5 N3 116.3 1_666 1_666 1_666 no O3 H5 C3 93.1 1_666 1_666 1_666 no O3 H5 C4 92.6 1_666 1_666 1_666 no O3 H5 C6 72.5 1_666 1_666 1_666 no O3 H5 C9 140.3 1_666 1_666 1_666 no O3 H5 C10 102.6 1_666 1_666 1_666 no O3 H5 H1 89.6 1_666 1_666 1_666 no O3 H5 H3 141.6 1_666 1_666 1_666 no O3 H5 H5 41.0 1_666 1_666 1_666 no O3 H5 H6 37.6 1_666 1_666 1_666 no O3 H5 H6 68.0 1_666 1_666 1_666 no O3 H5 H7 94.2 1_666 1_666 1_666 no O3 H5 H9 113.2 1_666 1_666 1_666 no O3 H5 H10 61.2 1_666 1_666 1_666 no O3 H5 H10 67.8 1_666 1_666 1_666 no N2 H5 N3 86.0 . . . no N2 H5 C3 45.2 . . . no N2 H5 C4 32.6 . . . no N2 H5 C6 73.7 . . . no N2 H5 C9 75.2 . . . no N2 H5 C10 157.2 . . . no N2 H5 H1 61.8 . . . no N2 H5 H3 86.4 . . . no N2 H5 H5 114.8 . . . no N2 H5 H6 87.5 . . . no N2 H5 H6 115.7 . . . no N2 H5 H7 96.9 . . . no N2 H5 H9 146.3 . . . no N2 H5 H10 59.0 . . . no N2 H5 H10 166.4 . . . no N3 H5 C3 127.5 2 2 2 no N3 H5 C4 117.1 2 2 2 no N3 H5 C6 159.2 2 2 2 no N3 H5 C9 25.8 2 2 2 no N3 H5 C10 91.6 2 2 2 no N3 H5 H1 142.1 2 2 2 no N3 H5 H3 101.9 2 2 2 no N3 H5 H5 79.4 2 2 2 no N3 H5 H6 151.3 2 2 2 no N3 H5 H6 53.9 2 2 2 no N3 H5 H7 148.6 2 2 2 no N3 H5 H9 89.3 2 2 2 no N3 H5 H10 68.6 2 2 2 no N3 H5 H10 98.5 2 2 2 no C3 H5 C4 12.9 . . . no C3 H5 C6 31.9 . . . no C3 H5 C9 107.5 . . . no C3 H5 C10 125.0 . . . no C3 H5 H1 16.6 . . . no C3 H5 H3 63.9 . . . no C3 H5 H5 131.9 . . . no C3 H5 H6 60.7 . . . no C3 H5 H6 152.5 . . . no C3 H5 H7 52.4 . . . no C3 H5 H9 119.2 . . . no C3 H5 H10 93.5 . . . no C3 H5 H10 133.6 . . . no C4 H5 C6 42.1 . . . no C4 H5 C9 100.3 . . . no C4 H5 C10 137.3 . . . no C4 H5 H1 29.3 . . . no C4 H5 H3 71.5 . . . no C4 H5 H5 127.1 . . . no C4 H5 H6 65.4 . . . no C4 H5 H6 142.2 . . . no C4 H5 H7 65.3 . . . no C4 H5 H9 130.5 . . . no C4 H5 H10 82.0 . . . no C4 H5 H10 144.3 . . . no C6 H5 C9 138.0 . . . no C6 H5 C10 105.2 . . . no C6 H5 H1 19.0 . . . no C6 H5 H3 72.6 . . . no C6 H5 H5 113.1 . . . no C6 H5 H6 35.1 . . . no C6 H5 H6 140.2 . . . no C6 H5 H7 35.0 . . . no C6 H5 H9 104.8 . . . no C6 H5 H10 103.5 . . . no C6 H5 H10 102.3 . . . no C9 H5 C10 93.0 2 2 2 no C9 H5 H1 119.0 2 2 2 no C9 H5 H3 77.9 2 2 2 no C9 H5 H5 105.3 2 2 2 no C9 H5 H6 162.2 2 2 2 no C9 H5 H6 79.4 2 2 2 no C9 H5 H7 125.3 2 2 2 no C9 H5 H9 86.3 2 2 2 no C9 H5 H10 83.5 2 2 2 no C9 H5 H10 113.9 2 2 2 no C10 H5 H1 110.2 1_656 1_656 1_656 no C10 H5 H3 71.9 1_656 1_656 1_656 no C10 H5 H5 86.8 1_656 1_656 1_656 no C10 H5 H6 104.7 1_656 1_656 1_656 no C10 H5 H6 80.1 1_656 1_656 1_656 no C10 H5 H7 73.9 1_656 1_656 1_656 no C10 H5 H9 11.0 1_656 1_656 1_656 no C10 H5 H10 140.2 1_656 1_656 1_656 no C10 H5 H10 36.1 1_656 1_656 1_656 no H1 H5 H3 59.3 . . . no H1 H5 H5 130.6 . . . no H1 H5 H6 53.2 . . . no H1 H5 H6 157.2 . . . no H1 H5 H7 36.5 . . . no H1 H5 H9 106.1 . . . no H1 H5 H10 106.1 . . . no H1 H5 H10 117.5 . . . no H3 H5 H5 158.7 2_655 2_655 2_655 no H3 H5 H6 105.6 2_655 2_655 2_655 no H3 H5 H6 142.6 2_655 2_655 2_655 no H3 H5 H7 47.5 2_655 2_655 2_655 no H3 H5 H9 61.9 2_655 2_655 2_655 no H3 H5 H10 144.0 2_655 2_655 2_655 no H3 H5 H10 105.0 2_655 2_655 2_655 no H5 H5 H6 78.0 2_666 2_666 2_666 no H5 H5 H6 27.1 2_666 2_666 2_666 no H5 H5 H7 125.9 2_666 2_666 2_666 no H5 H5 H9 97.0 2_666 2_666 2_666 no H5 H5 H10 56.5 2_666 2_666 2_666 no H5 H5 H10 54.2 2_666 2_666 2_666 no H6 H5 H6 105.1 . . . no H6 H5 H7 60.0 . . . no H6 H5 H9 110.9 . . . no H6 H5 H10 84.1 . . . no H6 H5 H10 82.4 . . . no H6 H5 H7 144.3 2_666 2_666 2_666 no H6 H5 H9 87.4 2_666 2_666 2_666 no H6 H5 H10 60.2 2_666 2_666 2_666 no H6 H5 H10 58.9 2_666 2_666 2_666 no H7 H5 H9 71.1 . . . no H7 H5 H10 138.5 . . . no H7 H5 H10 86.0 . . . no H9 H5 H10 147.3 1_656 1_656 1_656 no H9 H5 H10 47.1 1_656 1_656 1_656 no H10 H5 H10 110.7 2_565 2_565 2_565 no O2 H6 O2 68.0 2_655 2_655 2_655 no O2 H6 O3 111.7 2_655 2_655 2_655 no O2 H6 N2 129.0 2_655 2_655 2_655 no O2 H6 N3 89.9 2_655 2_655 2_655 no O2 H6 C3 96.0 2_655 2_655 2_655 no O2 H6 C4 109.8 2_655 2_655 2_655 no O2 H6 C5 132.7 2_655 2_655 2_655 no O2 H6 C6 83.0 2_655 2_655 2_655 no O2 H6 C11 56.0 2_655 2_655 2_655 no O2 H6 C12 71.3 2_655 2_655 2_655 no O2 H6 H1 77.4 2_655 2_655 2_655 no O2 H6 H2 137.5 2_655 2_655 2_655 no O2 H6 H3 124.7 2_655 2_655 2_655 no O2 H6 H5 95.5 2_655 2_655 2_655 no O2 H6 H5 110.5 2_655 2_655 2_655 no O2 H6 H7 48.7 2_655 2_655 2_655 no O2 H6 H9 55.4 2_655 2_655 2_655 no O2 H6 H10 157.6 2_655 2_655 2_655 no O2 H6 H10 60.3 2_655 2_655 2_655 no O2 H6 H10 39.4 2_655 2_655 2_655 no O2 H6 H11 68.7 2_655 2_655 2_655 no O2 H6 O3 45.7 1_666 1_666 1_666 no O2 H6 N2 155.1 1_666 1_666 1_666 no O2 H6 N3 23.2 1_666 1_666 1_666 no O2 H6 C3 157.0 1_666 1_666 1_666 no O2 H6 C4 174.3 1_666 1_666 1_666 no O2 H6 C5 104.2 1_666 1_666 1_666 no O2 H6 C6 132.4 1_666 1_666 1_666 no O2 H6 C11 63.7 1_666 1_666 1_666 no O2 H6 C12 83.5 1_666 1_666 1_666 no O2 H6 H1 136.6 1_666 1_666 1_666 no O2 H6 H2 113.4 1_666 1_666 1_666 no O2 H6 H3 87.3 1_666 1_666 1_666 no O2 H6 H5 109.4 1_666 1_666 1_666 no O2 H6 H5 53.3 1_666 1_666 1_666 no O2 H6 H7 110.8 1_666 1_666 1_666 no O2 H6 H9 81.7 1_666 1_666 1_666 no O2 H6 H10 104.9 1_666 1_666 1_666 no O2 H6 H10 43.4 1_666 1_666 1_666 no O2 H6 H10 63.5 1_666 1_666 1_666 no O2 H6 H11 98.7 1_666 1_666 1_666 no O3 H6 N2 118.9 1_666 1_666 1_666 no O3 H6 N3 22.6 1_666 1_666 1_666 no O3 H6 C3 138.9 1_666 1_666 1_666 no O3 H6 C4 137.7 1_666 1_666 1_666 no O3 H6 C5 65.0 1_666 1_666 1_666 no O3 H6 C6 152.0 1_666 1_666 1_666 no O3 H6 C11 78.7 1_666 1_666 1_666 no O3 H6 C12 85.1 1_666 1_666 1_666 no O3 H6 H1 140.3 1_666 1_666 1_666 no O3 H6 H2 72.4 1_666 1_666 1_666 no O3 H6 H3 50.6 1_666 1_666 1_666 no O3 H6 H5 117.5 1_666 1_666 1_666 no O3 H6 H5 43.4 1_666 1_666 1_666 no O3 H6 H7 156.1 1_666 1_666 1_666 no O3 H6 H9 117.3 1_666 1_666 1_666 no O3 H6 H10 69.7 1_666 1_666 1_666 no O3 H6 H10 78.4 1_666 1_666 1_666 no O3 H6 H10 89.8 1_666 1_666 1_666 no O3 H6 H11 102.7 1_666 1_666 1_666 no N2 H6 N3 139.2 . . . no N2 H6 C3 47.8 . . . no N2 H6 C4 23.4 . . . no N2 H6 C5 77.7 . . . no N2 H6 C6 48.8 . . . no N2 H6 C11 139.2 . . . no N2 H6 C12 117.6 . . . no N2 H6 H1 68.3 . . . no N2 H6 H2 68.2 . . . no N2 H6 H3 93.6 . . . no N2 H6 H5 56.1 . . . no N2 H6 H5 101.9 . . . no N2 H6 H7 80.7 . . . no N2 H6 H9 94.2 . . . no N2 H6 H10 51.9 . . . no N2 H6 H10 123.6 . . . no N2 H6 H10 141.4 . . . no N2 H6 H11 104.5 . . . no N3 H6 C3 154.3 1_666 1_666 1_666 no N3 H6 C4 160.2 1_666 1_666 1_666 no N3 H6 C5 83.7 1_666 1_666 1_666 no N3 H6 C6 148.6 1_666 1_666 1_666 no N3 H6 C11 68.9 1_666 1_666 1_666 no N3 H6 C12 82.8 1_666 1_666 1_666 no N3 H6 H1 143.3 1_666 1_666 1_666 no N3 H6 H2 92.2 1_666 1_666 1_666 no N3 H6 H3 67.5 1_666 1_666 1_666 no N3 H6 H5 116.5 1_666 1_666 1_666 no N3 H6 H5 44.9 1_666 1_666 1_666 no N3 H6 H7 134.0 1_666 1_666 1_666 no N3 H6 H9 100.6 1_666 1_666 1_666 no N3 H6 H10 87.6 1_666 1_666 1_666 no N3 H6 H10 60.6 1_666 1_666 1_666 no N3 H6 H10 75.3 1_666 1_666 1_666 no N3 H6 H11 100.7 1_666 1_666 1_666 no C3 H6 C4 26.1 . . . no C3 H6 C5 73.9 . . . no C3 H6 C6 57.0 . . . no C3 H6 C11 93.9 . . . no C3 H6 C12 75.5 . . . no C3 H6 H1 20.9 . . . no C3 H6 H2 66.8 . . . no C3 H6 H3 88.9 . . . no C3 H6 H5 87.8 . . . no C3 H6 H5 149.3 . . . no C3 H6 H7 64.0 . . . no C3 H6 H9 103.2 . . . no C3 H6 H10 95.9 . . . no C3 H6 H10 142.7 . . . no C3 H6 H10 93.6 . . . no C3 H6 H11 59.1 . . . no C4 H6 C5 81.2 . . . no C4 H6 C6 42.0 . . . no C4 H6 C11 120.0 . . . no C4 H6 C12 101.0 . . . no C4 H6 H1 45.5 . . . no C4 H6 H2 72.0 . . . no C4 H6 H3 98.2 . . . no C4 H6 H5 65.2 . . . no C4 H6 H5 124.8 . . . no C4 H6 H7 65.2 . . . no C4 H6 H9 92.7 . . . no C4 H6 H10 75.1 . . . no C4 H6 H10 130.9 . . . no C4 H6 H10 118.6 . . . no C4 H6 H11 85.1 . . . no C5 H6 C6 123.0 2_665 2_665 2_665 no C5 H6 C11 78.2 2_665 2_665 2_665 no C5 H6 C12 61.4 2_665 2_665 2_665 no C5 H6 H1 80.4 2_665 2_665 2_665 no C5 H6 H2 9.6 2_665 2_665 2_665 no C5 H6 H3 17.0 2_665 2_665 2_665 no C5 H6 H5 129.1 2_665 2_665 2_665 no C5 H6 H5 97.4 2_665 2_665 2_665 no C5 H6 H7 137.0 2_665 2_665 2_665 no C5 H6 H9 171.2 2_665 2_665 2_665 no C5 H6 H10 69.1 2_665 2_665 2_665 no C5 H6 H10 143.4 2_665 2_665 2_665 no C5 H6 H10 94.2 2_665 2_665 2_665 no C5 H6 H11 66.6 2_665 2_665 2_665 no C6 H6 C11 128.1 . . . no C6 H6 C12 122.8 . . . no C6 H6 H1 64.4 . . . no C6 H6 H2 113.5 . . . no C6 H6 H3 140.0 . . . no C6 H6 H5 35.0 . . . no C6 H6 H5 109.8 . . . no C6 H6 H7 35.1 . . . no C6 H6 H9 50.7 . . . no C6 H6 H10 87.7 . . . no C6 H6 H10 89.7 . . . no C6 H6 H10 114.6 . . . no C6 H6 H11 105.0 . . . no C11 H6 C12 22.3 2_665 2_665 2_665 no C11 H6 H1 75.6 2_665 2_665 2_665 no C11 H6 H2 85.5 2_665 2_665 2_665 no C11 H6 H3 68.7 2_665 2_665 2_665 no C11 H6 H5 151.5 2_665 2_665 2_665 no C11 H6 H5 113.5 2_665 2_665 2_665 no C11 H6 H7 95.4 2_665 2_665 2_665 no C11 H6 H9 110.4 2_665 2_665 2_665 no C11 H6 H10 141.6 2_665 2_665 2_665 no C11 H6 H10 94.8 2_665 2_665 2_665 no C11 H6 H10 16.7 2_665 2_665 2_665 no C11 H6 H11 35.1 2_665 2_665 2_665 no C12 H6 H1 60.5 2_665 2_665 2_665 no C12 H6 H2 66.8 2_665 2_665 2_665 no C12 H6 H3 56.7 2_665 2_665 2_665 no C12 H6 H5 157.2 2_665 2_665 2_665 no C12 H6 H5 126.8 2_665 2_665 2_665 no C12 H6 H7 98.2 2_665 2_665 2_665 no C12 H6 H9 126.5 2_665 2_665 2_665 no C12 H6 H10 130.2 2_665 2_665 2_665 no C12 H6 H10 117.1 2_665 2_665 2_665 no C12 H6 H10 34.4 2_665 2_665 2_665 no C12 H6 H11 18.1 2_665 2_665 2_665 no H1 H6 H2 75.9 . . . no H1 H6 H3 91.7 . . . no H1 H6 H5 99.0 . . . no H1 H6 H5 170.1 . . . no H1 H6 H7 57.0 . . . no H1 H6 H9 99.9 . . . no H1 H6 H10 116.6 . . . no H1 H6 H10 133.1 . . . no H1 H6 H10 73.2 . . . no H1 H6 H11 42.7 . . . no H2 H6 H3 26.4 2_665 2_665 2_665 no H2 H6 H5 120.8 2_665 2_665 2_665 no H2 H6 H5 100.4 2_665 2_665 2_665 no H2 H6 H7 130.7 2_665 2_665 2_665 no H2 H6 H9 162.3 2_665 2_665 2_665 no H2 H6 H10 64.8 2_665 2_665 2_665 no H2 H6 H10 150.1 2_665 2_665 2_665 no H2 H6 H10 100.8 2_665 2_665 2_665 no H2 H6 H11 69.2 2_665 2_665 2_665 no H3 H6 H5 139.8 2_665 2_665 2_665 no H3 H6 H5 88.4 2_665 2_665 2_665 no H3 H6 H7 148.2 2_665 2_665 2_665 no H3 H6 H9 167.8 2_665 2_665 2_665 no H3 H6 H10 74.4 2_665 2_665 2_665 no H3 H6 H10 127.9 2_665 2_665 2_665 no H3 H6 H10 85.4 2_665 2_665 2_665 no H3 H6 H11 67.3 2_665 2_665 2_665 no H5 H6 H5 74.9 . . . no H5 H6 H7 60.0 . . . no H5 H6 H9 42.1 . . . no H5 H6 H10 66.1 . . . no H5 H6 H10 68.2 . . . no H5 H6 H10 134.8 . . . no H5 H6 H11 139.8 . . . no H5 H6 H7 123.4 2_666 2_666 2_666 no H5 H6 H9 80.8 2_666 2_666 2_666 no H5 H6 H10 54.1 2_666 2_666 2_666 no H5 H6 H10 52.2 2_666 2_666 2_666 no H5 H6 H10 116.6 2_666 2_666 2_666 no H5 H6 H11 144.8 2_666 2_666 2_666 no H7 H6 H9 43.0 . . . no H7 H6 H10 122.2 . . . no H7 H6 H10 79.0 . . . no H7 H6 H10 80.3 . . . no H7 H6 H11 83.7 . . . no H9 H6 H10 103.3 1_656 1_656 1_656 no H9 H6 H10 40.0 1_656 1_656 1_656 no H9 H6 H10 94.3 1_656 1_656 1_656 no H9 H6 H11 119.5 1_656 1_656 1_656 no H10 H6 H10 99.5 2_565 2_565 2_565 no H10 H6 H10 157.5 2_565 2_565 2_565 no H10 H6 H11 133.5 2_565 2_565 2_565 no H10 H6 H10 84.9 1_656 1_656 1_656 no H10 H6 H11 124.5 1_656 1_656 1_656 no H10 H6 H11 40.1 2_665 2_665 2_665 no O2 H7 N2 166.9 2_655 2_655 2_655 no O2 H7 N3 16.2 2_655 2_655 2_655 no O2 H7 C3 126.7 2_655 2_655 2_655 no O2 H7 C4 153.0 2_655 2_655 2_655 no O2 H7 C5 111.9 2_655 2_655 2_655 no O2 H7 C6 135.9 2_655 2_655 2_655 no O2 H7 C8 54.7 2_655 2_655 2_655 no O2 H7 C9 38.4 2_655 2_655 2_655 no O2 H7 C10 65.1 2_655 2_655 2_655 no O2 H7 H1 103.2 2_655 2_655 2_655 no O2 H7 H3 101.8 2_655 2_655 2_655 no O2 H7 H4 129.3 2_655 2_655 2_655 no O2 H7 H5 131.3 2_655 2_655 2_655 no O2 H7 H6 102.3 2_655 2_655 2_655 no O2 H7 H8 55.9 2_655 2_655 2_655 no O2 H7 H9 77.0 2_655 2_655 2_655 no O2 H7 H10 66.2 2_655 2_655 2_655 no O2 H7 H11 74.3 2_655 2_655 2_655 no N2 H7 N3 174.5 . . . no N2 H7 C3 47.0 . . . no N2 H7 C4 16.8 . . . no N2 H7 C5 79.0 . . . no N2 H7 C6 35.1 . . . no N2 H7 C8 132.4 . . . no N2 H7 C9 151.7 . . . no N2 H7 C10 123.2 . . . no N2 H7 H1 70.7 . . . no N2 H7 H3 89.8 . . . no N2 H7 H4 61.9 . . . no N2 H7 H5 50.0 . . . no N2 H7 H6 66.3 . . . no N2 H7 H8 126.8 . . . no N2 H7 H9 112.4 . . . no N2 H7 H10 114.1 . . . no N2 H7 H11 94.6 . . . no N3 H7 C3 129.1 2_655 2_655 2_655 no N3 H7 C4 160.1 2_655 2_655 2_655 no N3 H7 C5 96.3 2_655 2_655 2_655 no N3 H7 C6 150.3 2_655 2_655 2_655 no N3 H7 C8 42.0 2_655 2_655 2_655 no N3 H7 C9 23.1 2_655 2_655 2_655 no N3 H7 C10 59.6 2_655 2_655 2_655 no N3 H7 H1 105.7 2_655 2_655 2_655 no N3 H7 H3 85.8 2_655 2_655 2_655 no N3 H7 H4 113.6 2_655 2_655 2_655 no N3 H7 H5 134.4 2_655 2_655 2_655 no N3 H7 H6 118.2 2_655 2_655 2_655 no N3 H7 H8 47.9 2_655 2_655 2_655 no N3 H7 H9 69.7 2_655 2_655 2_655 no N3 H7 H10 71.1 2_655 2_655 2_655 no N3 H7 H11 84.7 2_655 2_655 2_655 no C3 H7 C4 31.1 . . . no C3 H7 C5 75.5 . . . no C3 H7 C6 69.7 . . . no C3 H7 C8 97.0 . . . no C3 H7 C9 117.2 . . . no C3 H7 C10 165.9 . . . no C3 H7 H1 23.8 . . . no C3 H7 H3 86.1 . . . no C3 H7 H4 67.4 . . . no C3 H7 H5 96.3 . . . no C3 H7 H6 79.8 . . . no C3 H7 H8 84.6 . . . no C3 H7 H9 153.0 . . . no C3 H7 H10 152.0 . . . no C3 H7 H11 57.2 . . . no C4 H7 C5 81.1 . . . no C4 H7 C6 42.2 . . . no C4 H7 C8 124.1 . . . no C4 H7 C9 145.2 . . . no C4 H7 C10 140.0 . . . no C4 H7 H1 54.3 . . . no C4 H7 H3 92.7 . . . no C4 H7 H4 66.0 . . . no C4 H7 H5 65.3 . . . no C4 H7 H6 65.4 . . . no C4 H7 H8 114.4 . . . no C4 H7 H9 129.1 . . . no C4 H7 H10 126.3 . . . no C4 H7 H11 78.8 . . . no C5 H7 C6 111.9 2_655 2_655 2_655 no C5 H7 C8 59.7 2_655 2_655 2_655 no C5 H7 C9 73.6 2_655 2_655 2_655 no C5 H7 C10 93.2 2_655 2_655 2_655 no C5 H7 H1 79.8 2_655 2_655 2_655 no C5 H7 H3 11.7 2_655 2_655 2_655 no C5 H7 H4 17.4 2_655 2_655 2_655 no C5 H7 H5 98.7 2_655 2_655 2_655 no C5 H7 H6 145.3 2_655 2_655 2_655 no C5 H7 H8 66.8 2_655 2_655 2_655 no C5 H7 H9 83.8 2_655 2_655 2_655 no C5 H7 H10 126.1 2_655 2_655 2_655 no C5 H7 H11 115.8 2_655 2_655 2_655 no C6 H7 C8 166.3 . . . no C6 H7 C9 172.6 . . . no C6 H7 C10 108.0 . . . no C6 H7 H1 88.8 . . . no C6 H7 H3 121.3 . . . no C6 H7 H4 94.5 . . . no C6 H7 H5 34.9 . . . no C6 H7 H6 35.1 . . . no C6 H7 H8 153.1 . . . no C6 H7 H9 103.3 . . . no C6 H7 H10 84.4 . . . no C6 H7 H11 90.9 . . . no C8 H7 C9 21.1 2_655 2_655 2_655 no C8 H7 C10 84.1 2_655 2_655 2_655 no C8 H7 H1 79.2 2_655 2_655 2_655 no C8 H7 H3 52.2 2_655 2_655 2_655 no C8 H7 H4 76.7 2_655 2_655 2_655 no C8 H7 H5 150.5 2_655 2_655 2_655 no C8 H7 H6 148.7 2_655 2_655 2_655 no C8 H7 H8 16.8 2_655 2_655 2_655 no C8 H7 H9 87.1 2_655 2_655 2_655 no C8 H7 H10 109.2 2_655 2_655 2_655 no C8 H7 H11 84.2 2_655 2_655 2_655 no C9 H7 C10 66.1 2_655 2_655 2_655 no C9 H7 H1 97.2 2_655 2_655 2_655 no C9 H7 H3 63.6 2_655 2_655 2_655 no C9 H7 H4 91.0 2_655 2_655 2_655 no C9 H7 H5 141.3 2_655 2_655 2_655 no C9 H7 H6 140.5 2_655 2_655 2_655 no C9 H7 H8 33.0 2_655 2_655 2_655 no C9 H7 H9 71.9 2_655 2_655 2_655 no C9 H7 H10 88.3 2_655 2_655 2_655 no C9 H7 H11 91.0 2_655 2_655 2_655 no C10 H7 H1 163.2 1_656 1_656 1_656 no C10 H7 H3 83.5 1_656 1_656 1_656 no C10 H7 H4 99.4 1_656 1_656 1_656 no C10 H7 H5 76.8 1_656 1_656 1_656 no C10 H7 H6 106.5 1_656 1_656 1_656 no C10 H7 H8 98.9 1_656 1_656 1_656 no C10 H7 H9 12.9 1_656 1_656 1_656 no C10 H7 H10 34.5 1_656 1_656 1_656 no C10 H7 H11 136.8 1_656 1_656 1_656 no H1 H7 H3 87.5 . . . no H1 H7 H4 78.4 . . . no H1 H7 H5 119.2 . . . no H1 H7 H6 87.4 . . . no H1 H7 H8 64.3 . . . no H1 H7 H9 162.5 . . . no H1 H7 H10 153.9 . . . no H1 H7 H11 39.9 . . . no H3 H7 H4 27.9 2_655 2_655 2_655 no H3 H7 H5 102.8 2_655 2_655 2_655 no H3 H7 H6 155.9 2_655 2_655 2_655 no H3 H7 H8 62.2 2_655 2_655 2_655 no H3 H7 H9 75.4 2_655 2_655 2_655 no H3 H7 H10 117.5 2_655 2_655 2_655 no H3 H7 H11 119.8 2_655 2_655 2_655 no H4 H7 H5 84.3 2_655 2_655 2_655 no H4 H7 H6 128.2 2_655 2_655 2_655 no H4 H7 H8 82.1 2_655 2_655 2_655 no H4 H7 H9 87.9 2_655 2_655 2_655 no H4 H7 H10 127.2 2_655 2_655 2_655 no H4 H7 H11 117.9 2_655 2_655 2_655 no H5 H7 H6 60.0 . . . no H5 H7 H8 164.9 . . . no H5 H7 H9 69.6 . . . no H5 H7 H10 65.3 . . . no H5 H7 H11 125.0 . . . no H6 H7 H8 134.6 . . . no H6 H7 H9 109.9 . . . no H6 H7 H10 72.7 . . . no H6 H7 H11 67.8 . . . no H8 H7 H9 103.2 2_655 2_655 2_655 no H8 H7 H10 118.9 2_655 2_655 2_655 no H8 H7 H11 67.9 2_655 2_655 2_655 no H9 H7 H10 42.3 1_656 1_656 1_656 no H9 H7 H11 149.7 1_656 1_656 1_656 no H10 H7 H11 114.8 1_656 1_656 1_656 no O1 H8 O1 64.9 . . . no O1 H8 O2 141.0 . . . no O1 H8 N1 37.6 . . . no O1 H8 N2 73.1 . . . no O1 H8 N3 118.5 . . . no O1 H8 C1 19.7 . . . no O1 H8 C1 60.4 . . . no O1 H8 C2 60.9 . . . no O1 H8 C3 104.0 . . . no O1 H8 C5 84.1 . . . no O1 H8 C6 144.9 . . . no O1 H8 C7 45.1 . . . no O1 H8 C8 66.5 . . . no O1 H8 C9 92.4 . . . no O1 H8 C10 82.5 . . . no O1 H8 C12 52.4 . . . no O1 H8 H1 99.3 . . . no O1 H8 H3 96.8 . . . no O1 H8 H7 150.3 . . . no O1 H8 H10 123.7 . . . no O1 H8 H11 106.8 . . . no O1 H8 O2 115.3 2 2 2 no O1 H8 N1 84.8 2 2 2 no O1 H8 N2 49.4 2 2 2 no O1 H8 N3 127.3 2 2 2 no O1 H8 C1 66.6 2 2 2 no O1 H8 C1 24.2 2 2 2 no O1 H8 C2 89.8 2 2 2 no O1 H8 C3 63.0 2 2 2 no O1 H8 C5 111.3 2 2 2 no O1 H8 C6 99.0 2 2 2 no O1 H8 C7 108.7 2 2 2 no O1 H8 C8 129.1 2 2 2 no O1 H8 C9 137.5 2 2 2 no O1 H8 C10 136.1 2 2 2 no O1 H8 C12 117.3 2 2 2 no O1 H8 H1 50.0 2 2 2 no O1 H8 H3 123.5 2 2 2 no O1 H8 H7 106.9 2 2 2 no O1 H8 H10 73.2 2 2 2 no O1 H8 H11 42.2 2 2 2 no O2 H8 N1 157.8 . . . no O2 H8 N2 79.5 . . . no O2 H8 N3 27.3 . . . no O2 H8 C1 160.1 . . . no O2 H8 C1 103.0 . . . no O2 H8 C2 151.4 . . . no O2 H8 C3 110.1 . . . no O2 H8 C5 125.6 . . . no O2 H8 C6 73.6 . . . no O2 H8 C7 126.1 . . . no O2 H8 C8 93.5 . . . no O2 H8 C9 60.4 . . . no O2 H8 C10 72.5 . . . no O2 H8 C12 113.2 . . . no O2 H8 H1 109.1 . . . no O2 H8 H3 111.0 . . . no O2 H8 H7 68.7 . . . no O2 H8 H10 42.3 . . . no O2 H8 H11 79.8 . . . no N1 H8 N2 110.0 . . . no N1 H8 N3 132.3 . . . no N1 H8 C1 21.4 . . . no N1 H8 C1 91.9 . . . no N1 H8 C2 24.7 . . . no N1 H8 C3 86.9 . . . no N1 H8 C5 46.5 . . . no N1 H8 C6 114.4 . . . no N1 H8 C7 32.4 . . . no N1 H8 C8 65.3 . . . no N1 H8 C9 98.7 . . . no N1 H8 C10 86.6 . . . no N1 H8 C12 45.4 . . . no N1 H8 H1 90.8 . . . no N1 H8 H3 59.6 . . . no N1 H8 H7 116.3 . . . no N1 H8 H10 157.4 . . . no N1 H8 H11 122.3 . . . no N2 H8 N3 79.8 2 2 2 no N2 H8 C1 89.0 2 2 2 no N2 H8 C1 26.8 2 2 2 no N2 H8 C2 129.0 2 2 2 no N2 H8 C3 106.4 2 2 2 no N2 H8 C5 154.9 2 2 2 no N2 H8 C6 121.4 2 2 2 no N2 H8 C7 109.4 2 2 2 no N2 H8 C8 102.1 2 2 2 no N2 H8 C9 90.8 2 2 2 no N2 H8 C10 94.6 2 2 2 no N2 H8 C12 106.9 2 2 2 no N2 H8 H1 92.4 2 2 2 no N2 H8 H3 169.3 2 2 2 no N2 H8 H7 125.0 2 2 2 no N2 H8 H10 51.0 2 2 2 no N2 H8 H11 57.6 2 2 2 no N3 H8 C1 134.7 . . . no N3 H8 C1 106.5 . . . no N3 H8 C2 140.5 . . . no N3 H8 C3 136.7 . . . no N3 H8 C5 121.4 . . . no N3 H8 C6 96.3 . . . no N3 H8 C7 99.9 . . . no N3 H8 C8 67.0 . . . no N3 H8 C9 33.6 . . . no N3 H8 C10 45.7 . . . no N3 H8 C12 86.8 . . . no N3 H8 H1 136.4 . . . no N3 H8 H3 108.8 . . . no N3 H8 H7 89.6 . . . no N3 H8 H10 62.6 . . . no N3 H8 H11 102.7 . . . no C1 H8 C1 70.6 . . . no C1 H8 C2 42.0 . . . no C1 H8 C3 88.6 . . . no C1 H8 C5 66.6 . . . no C1 H8 C6 126.2 . . . no C1 H8 C7 43.3 . . . no C1 H8 C8 72.9 . . . no C1 H8 C9 104.0 . . . no C1 H8 C10 92.5 . . . no C1 H8 C12 54.6 . . . no C1 H8 H1 87.4 . . . no C1 H8 H3 80.4 . . . no C1 H8 H7 130.8 . . . no C1 H8 H10 136.5 . . . no C1 H8 H11 107.7 . . . no C1 H8 C2 105.3 2 2 2 no C1 H8 C3 86.3 2 2 2 no C1 H8 C5 130.2 2 2 2 no C1 H8 C6 116.7 2 2 2 no C1 H8 C7 104.7 2 2 2 no C1 H8 C8 113.0 2 2 2 no C1 H8 C9 113.5 2 2 2 no C1 H8 C10 113.9 2 2 2 no C1 H8 C12 108.5 2 2 2 no C1 H8 H1 72.7 2 2 2 no C1 H8 H3 144.2 2 2 2 no C1 H8 H7 123.6 2 2 2 no C1 H8 H10 65.9 2 2 2 no C1 H8 H11 50.9 2 2 2 no C2 H8 C3 67.8 . . . no C2 H8 C5 25.9 . . . no C2 H8 C6 89.7 . . . no C2 H8 C7 49.3 . . . no C2 H8 C8 79.4 . . . no C2 H8 C9 110.7 . . . no C2 H8 C10 99.6 . . . no C2 H8 C12 61.1 . . . no C2 H8 H1 75.7 . . . no C2 H8 H3 40.4 . . . no C2 H8 H7 91.7 . . . no C2 H8 H10 154.8 . . . no C2 H8 H11 115.4 . . . no C3 H8 C5 68.6 2_655 2_655 2_655 no C3 H8 C6 43.2 2_655 2_655 2_655 no C3 H8 C7 117.0 2_655 2_655 2_655 no C3 H8 C8 145.6 2_655 2_655 2_655 no C3 H8 C9 159.0 2_655 2_655 2_655 no C3 H8 C10 159.0 2_655 2_655 2_655 no C3 H8 C12 128.9 2_655 2_655 2_655 no C3 H8 H1 14.0 2_655 2_655 2_655 no C3 H8 H3 72.1 2_655 2_655 2_655 no C3 H8 H7 51.0 2_655 2_655 2_655 no C3 H8 H10 87.6 2_655 2_655 2_655 no C3 H8 H11 53.7 2_655 2_655 2_655 no C5 H8 C6 72.8 . . . no C5 H8 C7 57.1 . . . no C5 H8 C8 77.4 . . . no C5 H8 C9 100.7 . . . no C5 H8 C10 92.6 . . . no C5 H8 C12 64.7 . . . no C5 H8 H1 80.9 . . . no C5 H8 H3 14.5 . . . no C5 H8 H7 72.2 . . . no C5 H8 H10 147.9 . . . no C5 H8 H11 122.4 . . . no C6 H8 C7 128.6 2_655 2_655 2_655 no C6 H8 C8 130.2 2_655 2_655 2_655 no C6 H8 C9 117.2 2_655 2_655 2_655 no C6 H8 C10 123.7 2_655 2_655 2_655 no C6 H8 C12 131.4 2_655 2_655 2_655 no C6 H8 H1 51.9 2_655 2_655 2_655 no C6 H8 H3 65.1 2_655 2_655 2_655 no C6 H8 H7 8.2 2_655 2_655 2_655 no C6 H8 H10 75.1 2_655 2_655 2_655 no C6 H8 H11 66.9 2_655 2_655 2_655 no C7 H8 C8 32.9 . . . no C7 H8 C9 66.3 . . . no C7 H8 C10 54.2 . . . no C7 H8 C12 13.0 . . . no C7 H8 H1 122.9 . . . no C7 H8 H3 63.5 . . . no C7 H8 H7 125.6 . . . no C7 H8 H10 153.8 . . . no C7 H8 H11 150.7 . . . no C8 H8 C9 33.4 . . . no C8 H8 C10 21.3 . . . no C8 H8 C12 19.8 . . . no C8 H8 H1 155.1 . . . no C8 H8 H3 76.3 . . . no C8 H8 H7 122.9 . . . no C8 H8 H10 125.8 . . . no C8 H8 H11 159.3 . . . no C9 H8 C10 12.2 . . . no C9 H8 C12 53.3 . . . no C9 H8 H1 168.2 . . . no C9 H8 H3 93.2 . . . no C9 H8 H7 109.1 . . . no C9 H8 H10 94.2 . . . no C9 H8 H11 133.8 . . . no C10 H8 C12 41.1 . . . no C10 H8 H1 172.9 . . . no C10 H8 H3 87.4 . . . no C10 H8 H7 115.5 . . . no C10 H8 H10 105.6 . . . no C10 H8 H11 144.1 . . . no C12 H8 H1 135.8 . . . no C12 H8 H3 68.1 . . . no C12 H8 H7 126.4 . . . no C12 H8 H10 143.4 . . . no C12 H8 H11 158.9 . . . no H1 H8 H3 85.7 2_655 2_655 2_655 no H1 H8 H7 60.0 2_655 2_655 2_655 no H1 H8 H10 79.1 2_655 2_655 2_655 no H1 H8 H11 41.8 2_655 2_655 2_655 no H3 H8 H7 62.7 . . . no H3 H8 H10 138.3 . . . no H3 H8 H11 124.4 . . . no H7 H8 H10 76.1 2_655 2_655 2_655 no H7 H8 H11 73.1 2_655 2_655 2_655 no H10 H8 H11 40.2 1_545 1_545 1_545 no O2 H9 O3 109.3 2_554 2_554 2_554 no O2 H9 O3 139.1 2_554 2_554 2_554 no O2 H9 N3 99.4 2_554 2_554 2_554 no O2 H9 N3 133.1 2_554 2_554 2_554 no O2 H9 N3 19.6 2_554 2_554 2_554 no O2 H9 C6 68.0 2_554 2_554 2_554 no O2 H9 C8 89.2 2_554 2_554 2_554 no O2 H9 C9 92.0 2_554 2_554 2_554 no O2 H9 C10 83.2 2_554 2_554 2_554 no O2 H9 C10 145.0 2_554 2_554 2_554 no O2 H9 C11 76.8 2_554 2_554 2_554 no O2 H9 C12 79.3 2_554 2_554 2_554 no O2 H9 H3 78.7 2_554 2_554 2_554 no O2 H9 H5 86.7 2_554 2_554 2_554 no O2 H9 H6 61.2 2_554 2_554 2_554 no O2 H9 H7 52.9 2_554 2_554 2_554 no O2 H9 H9 158.1 2_554 2_554 2_554 no O2 H9 H10 74.3 2_554 2_554 2_554 no O3 H9 O3 106.1 . . . no O3 H9 N3 27.7 . . . no O3 H9 N3 101.1 . . . no O3 H9 N3 92.4 . . . no O3 H9 C6 121.9 . . . no O3 H9 C8 73.1 . . . no O3 H9 C9 61.1 . . . no O3 H9 C10 95.3 . . . no O3 H9 C10 63.2 . . . no O3 H9 C11 128.3 . . . no O3 H9 C12 114.7 . . . no O3 H9 H3 59.4 . . . no O3 H9 H5 123.3 . . . no O3 H9 H6 136.7 . . . no O3 H9 H7 111.1 . . . no O3 H9 H9 59.9 . . . no O3 H9 H10 154.0 . . . no O3 H9 N3 121.3 2_454 2_454 2_454 no O3 H9 N3 15.7 2_454 2_454 2_454 no O3 H9 N3 158.7 2_454 2_454 2_454 no O3 H9 C6 76.2 2_454 2_454 2_454 no O3 H9 C8 120.7 2_454 2_454 2_454 no O3 H9 C9 123.4 2_454 2_454 2_454 no O3 H9 C10 113.5 2_454 2_454 2_454 no O3 H9 C10 45.7 2_454 2_454 2_454 no O3 H9 C11 96.9 2_454 2_454 2_454 no O3 H9 C12 104.0 2_454 2_454 2_454 no O3 H9 H3 102.9 2_454 2_454 2_454 no O3 H9 H5 56.4 2_454 2_454 2_454 no O3 H9 H6 79.1 2_454 2_454 2_454 no O3 H9 H7 95.3 2_454 2_454 2_454 no O3 H9 H9 46.2 2_454 2_454 2_454 no O3 H9 H10 83.0 2_454 2_454 2_454 no N3 H9 N3 122.4 . . . no N3 H9 N3 79.9 . . . no N3 H9 C6 143.6 . . . no N3 H9 C8 45.9 . . . no N3 H9 C9 33.9 . . . no N3 H9 C10 68.2 . . . no N3 H9 C10 86.4 . . . no N3 H9 C11 101.3 . . . no N3 H9 C12 87.7 . . . no N3 H9 H3 80.7 . . . no N3 H9 H5 150.6 . . . no N3 H9 H6 153.2 . . . no N3 H9 H7 126.6 . . . no N3 H9 H9 78.6 . . . no N3 H9 H10 127.2 . . . no N3 H9 N3 150.7 2_454 2_454 2_454 no N3 H9 C6 65.7 2_454 2_454 2_454 no N3 H9 C8 134.3 2_454 2_454 2_454 no N3 H9 C9 134.5 2_454 2_454 2_454 no N3 H9 C10 129.1 2_454 2_454 2_454 no N3 H9 C10 37.9 2_454 2_454 2_454 no N3 H9 C11 110.8 2_454 2_454 2_454 no N3 H9 C12 119.1 2_454 2_454 2_454 no N3 H9 H3 87.5 2_454 2_454 2_454 no N3 H9 H5 46.4 2_454 2_454 2_454 no N3 H9 H6 72.1 2_454 2_454 2_454 no N3 H9 H7 83.3 2_454 2_454 2_454 no N3 H9 H9 43.8 2_454 2_454 2_454 no N3 H9 H10 93.4 2_454 2_454 2_454 no N3 H9 C6 85.1 2_554 2_554 2_554 no N3 H9 C8 74.4 2_554 2_554 2_554 no N3 H9 C9 74.7 2_554 2_554 2_554 no N3 H9 C10 74.3 2_554 2_554 2_554 no N3 H9 C10 144.3 2_554 2_554 2_554 no N3 H9 C11 79.2 2_554 2_554 2_554 no N3 H9 C12 76.9 2_554 2_554 2_554 no N3 H9 H3 77.1 2_554 2_554 2_554 no N3 H9 H5 104.6 2_554 2_554 2_554 no N3 H9 H6 80.2 2_554 2_554 2_554 no N3 H9 H7 67.5 2_554 2_554 2_554 no N3 H9 H9 150.4 2_554 2_554 2_554 no N3 H9 H10 85.0 2_554 2_554 2_554 no C6 H9 C8 155.5 1_454 1_454 1_454 no C6 H9 C9 159.8 1_454 1_454 1_454 no C6 H9 C10 138.2 1_454 1_454 1_454 no C6 H9 C10 86.8 1_454 1_454 1_454 no C6 H9 C11 108.1 1_454 1_454 1_454 no C6 H9 C12 120.9 1_454 1_454 1_454 no C6 H9 H3 63.6 1_454 1_454 1_454 no C6 H9 H5 19.8 1_454 1_454 1_454 no C6 H9 H6 15.8 1_454 1_454 1_454 no C6 H9 H7 20.0 1_454 1_454 1_454 no C6 H9 H9 100.5 1_454 1_454 1_454 no C6 H9 H10 83.6 1_454 1_454 1_454 no C8 H9 C9 12.1 . . . no C8 H9 C10 22.3 . . . no C8 H9 C10 117.7 . . . no C8 H9 C11 55.4 . . . no C8 H9 C12 41.7 . . . no C8 H9 H3 122.5 . . . no C8 H9 H5 163.4 . . . no C8 H9 H6 141.8 . . . no C8 H9 H7 141.8 . . . no C8 H9 H9 104.0 . . . no C8 H9 H10 81.3 . . . no C9 H9 C10 34.4 . . . no C9 H9 C10 110.2 . . . no C9 H9 C11 67.5 . . . no C9 H9 C12 53.8 . . . no C9 H9 H3 111.6 . . . no C9 H9 H5 175.5 . . . no C9 H9 H6 150.3 . . . no C9 H9 H7 141.3 . . . no C9 H9 H9 97.6 . . . no C9 H9 H10 93.4 . . . no C10 H9 C10 130.1 . . . no C10 H9 C11 33.1 . . . no C10 H9 C12 19.5 . . . no C10 H9 H3 140.7 . . . no C10 H9 H5 141.2 . . . no C10 H9 H6 122.7 . . . no C10 H9 H7 133.7 . . . no C10 H9 H9 115.4 . . . no C10 H9 H10 59.1 . . . no C10 H9 C11 136.2 2_454 2_454 2_454 no C10 H9 C12 135.7 2_454 2_454 2_454 no C10 H9 H3 68.2 2_454 2_454 2_454 no C10 H9 H5 73.0 2_454 2_454 2_454 no C10 H9 H6 99.5 2_454 2_454 2_454 no C10 H9 H7 96.0 2_454 2_454 2_454 no C10 H9 H9 14.7 2_454 2_454 2_454 no C10 H9 H10 128.5 2_454 2_454 2_454 no C11 H9 C12 13.7 . . . no C11 H9 H3 155.4 . . . no C11 H9 H5 108.0 . . . no C11 H9 H6 92.4 . . . no C11 H9 H7 112.0 . . . no C11 H9 H9 125.0 . . . no C11 H9 H10 25.9 . . . no C12 H9 H3 153.0 . . . no C12 H9 H5 121.7 . . . no C12 H9 H6 105.1 . . . no C12 H9 H7 122.0 . . . no C12 H9 H9 122.1 . . . no C12 H9 H10 39.6 . . . no H3 H9 H5 72.3 2_554 2_554 2_554 no H3 H9 H6 77.4 2_554 2_554 2_554 no H3 H9 H7 52.1 2_554 2_554 2_554 no H3 H9 H9 79.5 2_554 2_554 2_554 no H3 H9 H10 143.6 2_554 2_554 2_554 no H5 H9 H6 27.0 1_454 1_454 1_454 no H5 H9 H7 39.4 1_454 1_454 1_454 no H5 H9 H9 85.1 1_454 1_454 1_454 no H5 H9 H10 82.1 1_454 1_454 1_454 no H6 H9 H7 27.2 1_454 1_454 1_454 no H6 H9 H9 112.0 1_454 1_454 1_454 no H6 H9 H10 68.4 1_454 1_454 1_454 no H7 H9 H9 110.7 1_454 1_454 1_454 no H7 H9 H10 91.8 1_454 1_454 1_454 no H9 H9 H10 124.4 2_454 2_454 2_454 no O2 H10 O2 72.0 2_554 2_554 2_554 no O2 H10 O3 110.0 2_554 2_554 2_554 no O2 H10 N2 147.6 2_554 2_554 2_554 no O2 H10 N3 85.2 2_554 2_554 2_554 no O2 H10 C1 142.0 2_554 2_554 2_554 no O2 H10 C4 157.2 2_554 2_554 2_554 no O2 H10 C6 59.0 2_554 2_554 2_554 no O2 H10 C6 140.0 2_554 2_554 2_554 no O2 H10 C7 87.5 2_554 2_554 2_554 no O2 H10 C9 71.0 2_554 2_554 2_554 no O2 H10 C10 67.5 2_554 2_554 2_554 no O2 H10 C11 78.9 2_554 2_554 2_554 no O2 H10 C12 93.5 2_554 2_554 2_554 no O2 H10 H2 152.2 2_554 2_554 2_554 no O2 H10 H5 73.2 2_554 2_554 2_554 no O2 H10 H5 124.7 2_554 2_554 2_554 no O2 H10 H6 59.8 2_554 2_554 2_554 no O2 H10 H6 139.1 2_554 2_554 2_554 no O2 H10 H6 47.1 2_554 2_554 2_554 no O2 H10 H7 44.4 2_554 2_554 2_554 no O2 H10 H8 98.0 2_554 2_554 2_554 no O2 H10 H9 64.2 2_554 2_554 2_554 no O2 H10 H11 104.5 2_554 2_554 2_554 no O2 H10 O3 116.9 1_565 1_565 1_565 no O2 H10 N2 78.3 1_565 1_565 1_565 no O2 H10 N3 16.1 1_565 1_565 1_565 no O2 H10 C1 86.1 1_565 1_565 1_565 no O2 H10 C4 85.9 1_565 1_565 1_565 no O2 H10 C6 71.3 1_565 1_565 1_565 no O2 H10 C6 80.0 1_565 1_565 1_565 no O2 H10 C7 133.8 1_565 1_565 1_565 no O2 H10 C9 142.8 1_565 1_565 1_565 no O2 H10 C10 138.2 1_565 1_565 1_565 no O2 H10 C11 143.1 1_565 1_565 1_565 no O2 H10 C12 125.3 1_565 1_565 1_565 no O2 H10 H2 133.4 1_565 1_565 1_565 no O2 H10 H5 82.7 1_565 1_565 1_565 no O2 H10 H5 64.3 1_565 1_565 1_565 no O2 H10 H6 54.6 1_565 1_565 1_565 no O2 H10 H6 93.9 1_565 1_565 1_565 no O2 H10 H6 66.3 1_565 1_565 1_565 no O2 H10 H7 76.8 1_565 1_565 1_565 no O2 H10 H8 41.6 1_565 1_565 1_565 no O2 H10 H9 122.5 1_565 1_565 1_565 no O2 H10 H11 105.9 1_565 1_565 1_565 no O3 H10 N2 94.5 2_454 2_454 2_454 no O3 H10 N3 104.1 2_454 2_454 2_454 no O3 H10 C1 107.5 2_454 2_454 2_454 no O3 H10 C4 74.7 2_454 2_454 2_454 no O3 H10 C6 60.7 2_454 2_454 2_454 no O3 H10 C6 58.8 2_454 2_454 2_454 no O3 H10 C7 108.9 2_454 2_454 2_454 no O3 H10 C9 79.7 2_454 2_454 2_454 no O3 H10 C10 69.8 2_454 2_454 2_454 no O3 H10 C11 93.9 2_454 2_454 2_454 no O3 H10 C12 117.6 2_454 2_454 2_454 no O3 H10 H2 52.8 2_454 2_454 2_454 no O3 H10 H5 44.3 2_454 2_454 2_454 no O3 H10 H5 65.9 2_454 2_454 2_454 no O3 H10 H6 72.1 2_454 2_454 2_454 no O3 H10 H6 42.2 2_454 2_454 2_454 no O3 H10 H6 156.3 2_454 2_454 2_454 no O3 H10 H7 68.9 2_454 2_454 2_454 no O3 H10 H8 136.2 2_454 2_454 2_454 no O3 H10 H9 53.7 2_454 2_454 2_454 no O3 H10 H11 131.2 2_454 2_454 2_454 no N2 H10 N3 68.1 2_565 2_565 2_565 no N2 H10 C1 20.0 2_565 2_565 2_565 no N2 H10 C4 20.0 2_565 2_565 2_565 no N2 H10 C6 122.4 2_565 2_565 2_565 no N2 H10 C6 41.1 2_565 2_565 2_565 no N2 H10 C7 104.7 2_565 2_565 2_565 no N2 H10 C9 136.3 2_565 2_565 2_565 no N2 H10 C10 143.5 2_565 2_565 2_565 no N2 H10 C11 121.3 2_565 2_565 2_565 no N2 H10 C12 93.4 2_565 2_565 2_565 no N2 H10 H2 60.1 2_565 2_565 2_565 no N2 H10 H5 115.8 2_565 2_565 2_565 no N2 H10 H5 47.1 2_565 2_565 2_565 no N2 H10 H6 111.6 2_565 2_565 2_565 no N2 H10 H6 54.1 2_565 2_565 2_565 no N2 H10 H6 108.8 2_565 2_565 2_565 no N2 H10 H7 138.8 2_565 2_565 2_565 no N2 H10 H8 50.1 2_565 2_565 2_565 no N2 H10 H9 146.6 2_565 2_565 2_565 no N2 H10 H11 71.5 2_565 2_565 2_565 no N3 H10 C1 80.2 1_565 1_565 1_565 no N3 H10 C4 72.1 1_565 1_565 1_565 no N3 H10 C6 69.6 1_565 1_565 1_565 no N3 H10 C6 64.0 1_565 1_565 1_565 no N3 H10 C7 146.7 1_565 1_565 1_565 no N3 H10 C9 155.5 1_565 1_565 1_565 no N3 H10 C10 146.5 1_565 1_565 1_565 no N3 H10 C11 159.2 1_565 1_565 1_565 no N3 H10 C12 135.7 1_565 1_565 1_565 no N3 H10 H2 118.4 1_565 1_565 1_565 no N3 H10 H5 77.3 1_565 1_565 1_565 no N3 H10 H5 48.2 1_565 1_565 1_565 no N3 H10 H6 52.9 1_565 1_565 1_565 no N3 H10 H6 77.8 1_565 1_565 1_565 no N3 H10 H6 82.0 1_565 1_565 1_565 no N3 H10 H7 79.4 1_565 1_565 1_565 no N3 H10 H8 44.2 1_565 1_565 1_565 no N3 H10 H9 124.5 1_565 1_565 1_565 no N3 H10 H11 112.3 1_565 1_565 1_565 no C1 H10 C4 37.1 2_565 2_565 2_565 no C1 H10 C6 142.0 2_565 2_565 2_565 no C1 H10 C6 60.3 2_565 2_565 2_565 no C1 H10 C7 85.9 2_565 2_565 2_565 no C1 H10 C9 122.2 2_565 2_565 2_565 no C1 H10 C10 133.3 2_565 2_565 2_565 no C1 H10 C11 104.3 2_565 2_565 2_565 no C1 H10 C12 74.0 2_565 2_565 2_565 no C1 H10 H2 62.1 2_565 2_565 2_565 no C1 H10 H5 135.6 2_565 2_565 2_565 no C1 H10 H5 67.1 2_565 2_565 2_565 no C1 H10 H6 129.5 2_565 2_565 2_565 no C1 H10 H6 71.1 2_565 2_565 2_565 no C1 H10 H6 96.0 2_565 2_565 2_565 no C1 H10 H7 157.7 2_565 2_565 2_565 no C1 H10 H8 48.6 2_565 2_565 2_565 no C1 H10 H9 149.9 2_565 2_565 2_565 no C1 H10 H11 51.5 2_565 2_565 2_565 no C4 H10 C6 109.1 2_565 2_565 2_565 no C4 H10 C6 23.8 2_565 2_565 2_565 no C4 H10 C7 112.7 2_565 2_565 2_565 no C4 H10 C9 131.3 2_565 2_565 2_565 no C4 H10 C10 132.6 2_565 2_565 2_565 no C4 H10 C11 123.6 2_565 2_565 2_565 no C4 H10 C12 104.2 2_565 2_565 2_565 no C4 H10 H2 48.1 2_565 2_565 2_565 no C4 H10 H5 99.1 2_565 2_565 2_565 no C4 H10 H5 35.3 2_565 2_565 2_565 no C4 H10 H6 102.8 2_565 2_565 2_565 no C4 H10 H6 34.4 2_565 2_565 2_565 no C4 H10 H6 128.5 2_565 2_565 2_565 no C4 H10 H7 125.8 2_565 2_565 2_565 no C4 H10 H8 67.3 2_565 2_565 2_565 no C4 H10 H9 127.7 2_565 2_565 2_565 no C4 H10 H11 86.6 2_565 2_565 2_565 no C6 H10 C6 85.4 1_454 1_454 1_454 no C6 H10 C7 131.7 1_454 1_454 1_454 no C6 H10 C9 92.6 1_454 1_454 1_454 no C6 H10 C10 79.5 1_454 1_454 1_454 no C6 H10 C11 112.2 1_454 1_454 1_454 no C6 H10 C12 144.0 1_454 1_454 1_454 no C6 H10 H2 113.0 1_454 1_454 1_454 no C6 H10 H5 16.4 1_454 1_454 1_454 no C6 H10 H5 75.6 1_454 1_454 1_454 no C6 H10 H6 16.9 1_454 1_454 1_454 no C6 H10 H6 80.2 1_454 1_454 1_454 no C6 H10 H6 101.9 1_454 1_454 1_454 no C6 H10 H7 16.8 1_454 1_454 1_454 no C6 H10 H8 112.5 1_454 1_454 1_454 no C6 H10 H9 55.1 1_454 1_454 1_454 no C6 H10 H11 163.5 1_454 1_454 1_454 no C6 H10 C7 132.3 2_565 2_565 2_565 no C6 H10 C9 133.3 2_565 2_565 2_565 no C6 H10 C10 127.2 2_565 2_565 2_565 no C6 H10 C11 136.0 2_565 2_565 2_565 no C6 H10 C12 126.3 2_565 2_565 2_565 no C6 H10 H2 55.3 2_565 2_565 2_565 no C6 H10 H5 75.5 2_565 2_565 2_565 no C6 H10 H5 16.7 2_565 2_565 2_565 no C6 H10 H6 80.7 2_565 2_565 2_565 no C6 H10 H6 17.2 2_565 2_565 2_565 no C6 H10 H6 140.4 2_565 2_565 2_565 no C6 H10 H7 102.1 2_565 2_565 2_565 no C6 H10 H8 78.0 2_565 2_565 2_565 no C6 H10 H9 111.9 2_565 2_565 2_565 no C6 H10 H11 110.4 2_565 2_565 2_565 no C7 H10 C9 40.9 . . . no C7 H10 C10 54.6 . . . no C7 H10 C11 20.7 . . . no C7 H10 C12 13.3 . . . no C7 H10 H2 80.0 . . . no C7 H10 H5 131.0 . . . no C7 H10 H5 147.7 . . . no C7 H10 H6 143.6 . . . no C7 H10 H6 125.8 . . . no C7 H10 H6 69.5 . . . no C7 H10 H7 116.3 . . . no C7 H10 H8 105.2 . . . no C7 H10 H9 80.2 . . . no C7 H10 H11 39.2 . . . no C9 H10 C10 13.7 . . . no C9 H10 C11 20.2 . . . no C9 H10 C12 54.2 . . . no C9 H10 H2 83.6 . . . no C9 H10 H5 90.1 . . . no C9 H10 H5 145.3 . . . no C9 H10 H6 107.7 . . . no C9 H10 H6 116.8 . . . no C9 H10 H6 85.7 . . . no C9 H10 H7 79.6 . . . no C9 H10 H8 142.7 . . . no C9 H10 H9 39.3 . . . no C9 H10 H11 80.1 . . . no C10 H10 C11 33.9 . . . no C10 H10 C12 67.9 . . . no C10 H10 H2 85.1 . . . no C10 H10 H5 76.4 . . . no C10 H10 H5 135.5 . . . no C10 H10 H6 95.2 . . . no C10 H10 H6 110.0 . . . no C10 H10 H6 92.3 . . . no C10 H10 H7 67.5 . . . no C10 H10 H8 153.9 . . . no C10 H10 H9 25.6 . . . no C10 H10 H11 93.8 . . . no C11 H10 C12 34.0 . . . no C11 H10 H2 80.8 . . . no C11 H10 H5 110.3 . . . no C11 H10 H5 152.3 . . . no C11 H10 H6 126.2 . . . no C11 H10 H6 123.0 . . . no C11 H10 H6 77.4 . . . no C11 H10 H7 98.0 . . . no C11 H10 H8 124.8 . . . no C11 H10 H9 59.5 . . . no C11 H10 H11 59.9 . . . no C12 H10 H2 79.9 . . . no C12 H10 H5 144.3 . . . no C12 H10 H5 139.3 . . . no C12 H10 H6 152.9 . . . no C12 H10 H6 124.4 . . . no C12 H10 H6 65.9 . . . no C12 H10 H7 127.8 . . . no C12 H10 H8 92.6 . . . no C12 H10 H9 93.5 . . . no C12 H10 H11 25.9 . . . no H2 H10 H5 96.6 1_455 1_455 1_455 no H2 H10 H5 71.9 1_455 1_455 1_455 no H2 H10 H6 121.1 1_455 1_455 1_455 no H2 H10 H6 45.7 1_455 1_455 1_455 no H2 H10 H6 143.9 1_455 1_455 1_455 no H2 H10 H7 121.3 1_455 1_455 1_455 no H2 H10 H8 109.2 1_455 1_455 1_455 no H2 H10 H9 89.1 1_455 1_455 1_455 no H2 H10 H11 81.1 1_455 1_455 1_455 no H5 H10 H5 69.3 1_454 1_454 1_454 no H5 H10 H6 29.4 1_454 1_454 1_454 no H5 H10 H6 67.0 1_454 1_454 1_454 no H5 H10 H6 117.9 1_454 1_454 1_454 no H5 H10 H7 28.7 1_454 1_454 1_454 no H5 H10 H8 121.5 1_454 1_454 1_454 no H5 H10 H9 50.8 1_454 1_454 1_454 no H5 H10 H11 170.1 1_454 1_454 1_454 no H5 H10 H6 67.6 2_565 2_565 2_565 no H5 H10 H6 29.9 2_565 2_565 2_565 no H5 H10 H6 128.4 2_565 2_565 2_565 no H5 H10 H7 92.3 2_565 2_565 2_565 no H5 H10 H8 70.5 2_565 2_565 2_565 no H5 H10 H9 114.4 2_565 2_565 2_565 no H5 H10 H11 118.5 2_565 2_565 2_565 no H6 H10 H6 80.5 1_454 1_454 1_454 no H6 H10 H6 95.1 1_454 1_454 1_454 no H6 H10 H7 28.3 1_454 1_454 1_454 no H6 H10 H8 95.6 1_454 1_454 1_454 no H6 H10 H9 71.6 1_454 1_454 1_454 no H6 H10 H11 156.7 1_454 1_454 1_454 no H6 H10 H6 157.5 2_565 2_565 2_565 no H6 H10 H7 95.6 2_565 2_565 2_565 no H6 H10 H8 95.1 2_565 2_565 2_565 no H6 H10 H9 95.8 2_565 2_565 2_565 no H6 H10 H11 116.3 2_565 2_565 2_565 no H6 H10 H7 90.3 2_665 2_665 2_665 no H6 H10 H8 63.1 2_665 2_665 2_665 no H6 H10 H9 103.8 2_665 2_665 2_665 no H6 H10 H11 63.0 2_665 2_665 2_665 no H7 H10 H8 118.0 1_454 1_454 1_454 no H7 H10 H9 46.0 1_454 1_454 1_454 no H7 H10 H11 147.4 1_454 1_454 1_454 no H8 H10 H9 161.5 1_565 1_565 1_565 no H8 H10 H11 68.1 1_565 1_565 1_565 no H9 H10 H11 119.4 . . . no O1 H11 O1 104.2 . . . no O1 H11 N1 44.0 . . . no O1 H11 N2 106.6 . . . no O1 H11 C1 22.4 . . . no O1 H11 C1 95.6 . . . no O1 H11 C2 63.5 . . . no O1 H11 C3 122.1 . . . no O1 H11 C7 54.8 . . . no O1 H11 C8 61.9 . . . no O1 H11 C10 90.5 . . . no O1 H11 C11 99.9 . . . no O1 H11 C12 76.0 . . . no O1 H11 H1 127.6 . . . no O1 H11 H2 98.1 . . . no O1 H11 H4 43.5 . . . no O1 H11 H4 90.7 . . . no O1 H11 H6 141.9 . . . no O1 H11 H7 165.5 . . . no O1 H11 H8 149.2 . . . no O1 H11 H10 117.3 . . . no O1 H11 H11 41.4 . . . no O1 H11 N1 128.7 2_565 2_565 2_565 no O1 H11 N2 46.1 2_565 2_565 2_565 no O1 H11 C1 108.2 2_565 2_565 2_565 no O1 H11 C1 25.3 2_565 2_565 2_565 no O1 H11 C2 124.4 2_565 2_565 2_565 no O1 H11 C3 69.2 2_565 2_565 2_565 no O1 H11 C7 158.2 2_565 2_565 2_565 no O1 H11 C8 165.2 2_565 2_565 2_565 no O1 H11 C10 139.6 2_565 2_565 2_565 no O1 H11 C11 127.3 2_565 2_565 2_565 no O1 H11 C12 158.0 2_565 2_565 2_565 no O1 H11 H1 54.9 2_565 2_565 2_565 no O1 H11 H2 123.6 2_565 2_565 2_565 no O1 H11 H4 107.3 2_565 2_565 2_565 no O1 H11 H4 43.6 2_565 2_565 2_565 no O1 H11 H6 106.6 2_565 2_565 2_565 no O1 H11 H7 79.4 2_565 2_565 2_565 no O1 H11 H8 45.9 2_565 2_565 2_565 no O1 H11 H10 102.6 2_565 2_565 2_565 no O1 H11 H11 62.8 2_565 2_565 2_565 no N1 H11 N2 150.7 . . . no N1 H11 C1 26.1 . . . no N1 H11 C1 134.6 . . . no N1 H11 C2 21.1 . . . no N1 H11 C3 93.8 . . . no N1 H11 C7 32.8 . . . no N1 H11 C8 45.6 . . . no N1 H11 C10 87.7 . . . no N1 H11 C11 100.9 . . . no N1 H11 C12 66.8 . . . no N1 H11 H1 107.5 . . . no N1 H11 H2 54.2 . . . no N1 H11 H4 76.9 . . . no N1 H11 H4 90.4 . . . no N1 H11 H6 98.4 . . . no N1 H11 H7 122.9 . . . no N1 H11 H8 155.0 . . . no N1 H11 H10 126.7 . . . no N1 H11 H11 76.6 . . . no N2 H11 C1 125.8 2_565 2_565 2_565 no N2 H11 C1 25.6 2_565 2_565 2_565 no N2 H11 C2 166.2 2_565 2_565 2_565 no N2 H11 C3 106.1 2_565 2_565 2_565 no N2 H11 C7 139.1 2_565 2_565 2_565 no N2 H11 C8 129.6 2_565 2_565 2_565 no N2 H11 C10 93.9 2_565 2_565 2_565 no N2 H11 C11 82.4 2_565 2_565 2_565 no N2 H11 C12 112.3 2_565 2_565 2_565 no N2 H11 H1 90.6 2_565 2_565 2_565 no N2 H11 H2 154.9 2_565 2_565 2_565 no N2 H11 H4 78.8 2_565 2_565 2_565 no N2 H11 H4 89.6 2_565 2_565 2_565 no N2 H11 H6 110.8 2_565 2_565 2_565 no N2 H11 H7 86.1 2_565 2_565 2_565 no N2 H11 H8 49.8 2_565 2_565 2_565 no N2 H11 H10 60.4 2_565 2_565 2_565 no N2 H11 H11 77.8 2_565 2_565 2_565 no C1 H11 C1 108.8 . . . no C1 H11 C2 42.6 . . . no C1 H11 C3 102.0 . . . no C1 H11 C7 50.2 . . . no C1 H11 C8 61.3 . . . no C1 H11 C10 99.6 . . . no C1 H11 C11 111.6 . . . no C1 H11 C12 80.6 . . . no C1 H11 H1 111.0 . . . no C1 H11 H2 77.7 . . . no C1 H11 H4 64.6 . . . no C1 H11 H4 80.1 . . . no C1 H11 H6 123.1 . . . no C1 H11 H7 143.0 . . . no C1 H11 H8 151.5 . . . no C1 H11 H10 134.3 . . . no C1 H11 H11 50.6 . . . no C1 H11 C2 141.4 2_565 2_565 2_565 no C1 H11 C3 94.0 2_565 2_565 2_565 no C1 H11 C7 146.4 2_565 2_565 2_565 no C1 H11 C8 143.9 2_565 2_565 2_565 no C1 H11 C10 117.6 2_565 2_565 2_565 no C1 H11 C11 107.1 2_565 2_565 2_565 no C1 H11 C12 133.1 2_565 2_565 2_565 no C1 H11 H1 79.1 2_565 2_565 2_565 no C1 H11 H2 148.8 2_565 2_565 2_565 no C1 H11 H4 84.6 2_565 2_565 2_565 no C1 H11 H4 66.2 2_565 2_565 2_565 no C1 H11 H6 121.5 2_565 2_565 2_565 no C1 H11 H7 93.1 2_565 2_565 2_565 no C1 H11 H8 54.4 2_565 2_565 2_565 no C1 H11 H10 86.0 2_565 2_565 2_565 no C1 H11 H11 58.2 2_565 2_565 2_565 no C2 H11 C3 74.0 . . . no C2 H11 C7 44.6 . . . no C2 H11 C8 56.2 . . . no C2 H11 C10 95.8 . . . no C2 H11 C11 108.3 . . . no C2 H11 C12 75.9 . . . no C2 H11 H1 88.6 . . . no C2 H11 H2 35.1 . . . no C2 H11 H4 97.7 . . . no C2 H11 H4 81.1 . . . no C2 H11 H6 80.6 . . . no C2 H11 H7 102.7 . . . no C2 H11 H8 134.6 . . . no C2 H11 H10 132.0 . . . no C2 H11 H11 88.7 . . . no C3 H11 C7 114.5 2_665 2_665 2_665 no C3 H11 C8 121.6 2_665 2_665 2_665 no C3 H11 C10 132.8 2_665 2_665 2_665 no C3 H11 C11 130.8 2_665 2_665 2_665 no C3 H11 C12 129.9 2_665 2_665 2_665 no C3 H11 H1 15.6 2_665 2_665 2_665 no C3 H11 H2 55.1 2_665 2_665 2_665 no C3 H11 H4 165.0 2_665 2_665 2_665 no C3 H11 H4 43.7 2_665 2_665 2_665 no C3 H11 H6 52.8 2_665 2_665 2_665 no C3 H11 H7 45.5 2_665 2_665 2_665 no C3 H11 H8 61.2 2_665 2_665 2_665 no C3 H11 H10 120.3 2_665 2_665 2_665 no C3 H11 H11 104.2 2_665 2_665 2_665 no C7 H11 C8 12.7 . . . no C7 H11 C10 54.9 . . . no C7 H11 C11 68.1 . . . no C7 H11 C12 33.9 . . . no C7 H11 H1 130.1 . . . no C7 H11 H2 60.9 . . . no C7 H11 H4 63.1 . . . no C7 H11 H4 123.1 . . . no C7 H11 H6 90.9 . . . no C7 H11 H7 119.3 . . . no C7 H11 H8 155.7 . . . no C7 H11 H10 93.8 . . . no C7 H11 H11 96.1 . . . no C8 H11 C10 42.1 . . . no C8 H11 C11 55.3 . . . no C8 H11 C12 21.2 . . . no C8 H11 H1 136.9 . . . no C8 H11 H2 66.6 . . . no C8 H11 H4 59.4 . . . no C8 H11 H4 135.8 . . . no C8 H11 H6 88.2 . . . no C8 H11 H7 115.4 . . . no C8 H11 H8 146.5 . . . no C8 H11 H10 81.1 . . . no C8 H11 H11 103.2 . . . no C10 H11 C11 13.2 . . . no C10 H11 C12 20.9 . . . no C10 H11 H1 138.3 . . . no C10 H11 H2 90.2 . . . no C10 H11 H4 59.5 . . . no C10 H11 H4 175.8 . . . no C10 H11 H6 80.2 . . . no C10 H11 H7 95.7 . . . no C10 H11 H8 108.6 . . . no C10 H11 H10 39.0 . . . no C10 H11 H11 121.9 . . . no C11 H11 C12 34.1 . . . no C11 H11 H1 131.7 . . . no C11 H11 H2 97.9 . . . no C11 H11 H4 63.4 . . . no C11 H11 H4 168.2 . . . no C11 H11 H6 78.5 . . . no C11 H11 H7 88.5 . . . no C11 H11 H8 96.1 . . . no C11 H11 H10 25.8 . . . no C11 H11 H11 124.9 . . . no C12 H11 H1 142.0 . . . no C12 H11 H2 77.6 . . . no C12 H11 H4 57.3 . . . no C12 H11 H4 156.8 . . . no C12 H11 H6 83.5 . . . no C12 H11 H7 106.1 . . . no C12 H11 H8 127.9 . . . no C12 H11 H10 59.9 . . . no C12 H11 H11 114.2 . . . no H1 H11 H2 70.3 2_665 2_665 2_665 no H1 H11 H4 160.6 2_665 2_665 2_665 no H1 H11 H4 39.2 2_665 2_665 2_665 no H1 H11 H6 59.6 2_665 2_665 2_665 no H1 H11 H7 43.3 2_665 2_665 2_665 no H1 H11 H8 47.9 2_665 2_665 2_665 no H1 H11 H10 114.3 2_665 2_665 2_665 no H1 H11 H11 99.6 2_665 2_665 2_665 no H2 H11 H4 123.9 . . . no H2 H11 H4 85.7 . . . no H2 H11 H6 45.6 . . . no H2 H11 H7 68.8 . . . no H2 H11 H8 105.5 . . . no H2 H11 H10 111.8 . . . no H2 H11 H11 120.5 . . . no H4 H11 H4 123.6 1_455 1_455 1_455 no H4 H11 H6 139.4 1_455 1_455 1_455 no H4 H11 H7 149.5 1_455 1_455 1_455 no H4 H11 H8 127.6 1_455 1_455 1_455 no H4 H11 H10 74.6 1_455 1_455 1_455 no H4 H11 H11 62.5 1_455 1_455 1_455 no H4 H11 H6 96.4 2_665 2_665 2_665 no H4 H11 H7 82.2 2_665 2_665 2_665 no H4 H11 H8 72.0 2_665 2_665 2_665 no H4 H11 H10 142.8 2_665 2_665 2_665 no H4 H11 H11 61.1 2_665 2_665 2_665 no H6 H11 H7 28.5 2_665 2_665 2_665 no H6 H11 H8 67.2 2_665 2_665 2_665 no H6 H11 H10 76.9 2_665 2_665 2_665 no H6 H11 H11 156.5 2_665 2_665 2_665 no H7 H11 H8 39.0 2_665 2_665 2_665 no H7 H11 H10 74.8 2_665 2_665 2_665 no H7 H11 H11 139.6 2_665 2_665 2_665 no H8 H11 H10 71.7 1_565 1_565 1_565 no H8 H11 H11 108.2 1_565 1_565 1_565 no H10 H11 H11 124.7 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H1 2.1980 . 1_455 no O1 H11 2.3944 . 2_565 no O1 H8 2.5609 . 2 no O1 H4 2.5965 . 1_455 no O1 C3 3.222(6) . 1_455 no O1 C8 3.347(6) . 2 no O1 C1 3.410(6) . 2 no O1 C12 3.423(6) . 2_565 no O1 O1 3.479(7) . 2 no O1 C5 3.511(6) . 1_455 no O1 N1 3.530(5) . 2 no O1 C2 3.788(7) . 1_455 no O1 C7 3.836(6) . 2 no O2 H10 2.4657 . 1_545 no O2 H7 2.7361 . 2_655 no O2 H6 2.9258 . 1_444 no O2 H5 3.1059 . 2 no O2 C10 3.388(7) . 2_554 no O2 C11 3.392(7) . 1_545 no O2 N2 3.394(6) . 2 no O2 C11 3.531(7) . 2_554 no O2 C6 3.589(7) . 2_655 no O2 O2 3.663(9) . 2_544 no O2 C6 3.738(7) . 1_444 no O3 H6 2.5498 . 1_444 no O3 H5 2.6093 . 2 no O3 H3 2.8695 . 2_554 no O3 H9 2.8924 . 2_454 no O3 H2 3.0993 . 2_554 no O3 C5 3.444(7) . 2_554 no O3 C10 3.460(7) . 2_454 no O3 C6 3.538(7) . 1_444 no O3 C6 3.677(8) . 2 no O3 C11 3.791(8) . 2_454 no O3 C9 3.858(7) . 2_554 no N2 H8 2.8504 . 2 no N2 H10 2.8877 . 2_565 no N2 H11 3.1505 . 2_565 no N2 H2 3.1853 . 2_665 no N2 C8 3.252(6) . 2 no N2 N3 3.533(6) . 2 no N2 C11 3.569(7) . 2_565 no N2 C9 3.588(6) . 2 no N2 C12 3.700(7) . 2_565 no N3 H5 2.7050 . 2 no N3 H6 3.0950 . 1_444 no N3 C10 3.499(7) . 2_554 no N3 C9 3.693(6) . 2_554 no N3 C6 3.730(8) . 2 no N3 C11 3.849(8) . 2_554 no C1 H11 2.8642 . 2_565 no C1 H8 2.9999 . 2 no C1 C8 3.563(7) . 2 no C1 C12 3.690(7) . 2_565 no C1 C1 3.773(10) . 2 no C2 C3 3.734(7) . 2_655 no C3 H2 3.1100 . 2_665 no C3 H11 3.1668 . 2_665 no C3 C5 3.851(8) . 2_655 no C3 C3 3.894(10) . 2_655 no C4 H2 2.8630 . 2_665 no C4 C5 3.806(8) . 2_655 no C5 C11 3.789(7) . 1_655 no C6 H9 3.0631 . 1_656 no C6 H2 3.2792 . 2_665 no C6 H3 3.3090 . 2_655 no C8 H7 3.1366 . 2_655 no C9 H5 3.3114 . 2 no C9 C9 3.849(9) . 2_554 no C12 H4 3.2326 . 1_455 no C12 H1 3.2978 . 2_665 no H1 H11 2.3756 . 2_665 no H1 H8 2.6409 . 2_655 no H2 H6 2.6958 . 2_665 no H3 H7 2.6192 . 2_655 no H5 H9 2.6061 . 1_656 no H7 H8 2.4174 . 2_655 no H7 H9 2.6307 . 1_656 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ data_8 _database_code_CSD 200191 _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1994) ; _computing_structure_refinement 'teXsan for Windows version 1.06 (MSC, 1997-1999)' _computing_publication_material 'teXsan for Windows version 1.06 (MSC, 1997-1999)' #------------------------------------------------------------------------------ _cell_length_a 21.324(4) _cell_length_b 7.2771(9) _cell_length_c 16.929(7) _cell_angle_alpha 90 _cell_angle_beta 111.81(3) _cell_angle_gamma 90 _cell_volume 2439.0(11) _cell_formula_units_Z 8 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 12.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, +y,1/2-z' ' -x, -y, -z' ' +x, -y,1/2+z' '1/2+x,1/2+y, +z' 1/2-x,1/2+y,1/2-z '1/2-x,1/2-y, -z' 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description rectangle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 230.27 _chemical_formula_analytical ? _chemical_formula_sum 'C13 H14 N2 O2 ' _chemical_formula_moiety 'C13 H14 N2 O2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 976.00 _exptl_absorpt_coefficient_mu '0.086 mm-1' _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device CAD4 _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count 7200s _diffrn_standards_decay_% -3.1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -5 -3 7 5 3 -7 _diffrn_reflns_number 3249 _reflns_number_total 3148 _reflns_number_gt 1437 _reflns_threshold_expression I>1.00\s(I) _diffrn_reflns_av_R_equivalents 0.02040 _diffrn_reflns_av_sigmaI/netI 0.068 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 27.97 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.00043 _diffrn_orient_matrix_UB_12 0.13706 _diffrn_orient_matrix_UB_13 -0.00445 _diffrn_orient_matrix_UB_21 0.04997 _diffrn_orient_matrix_UB_22 -0.00029 _diffrn_orient_matrix_UB_23 0.01475 _diffrn_orient_matrix_UB_31 -0.00737 _diffrn_orient_matrix_UB_32 -0.00997 _diffrn_orient_matrix_UB_33 -0.06173 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 104 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 112 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 16 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 16 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) 0.53691(6) 0.4559(2) 0.66741(9) 0.0697(5) 1.000 . Uani d ? O(2) 0.26701(7) 0.5295(2) 0.57930(11) 0.0843(6) 1.000 . Uani d ? N(1) 0.47241(7) 0.2090(2) 0.60468(9) 0.0490(5) 1.000 . Uani d ? N(2) 0.58249(7) 0.1731(2) 0.71056(10) 0.0602(5) 1.000 . Uani d ? C(1) 0.53185(9) 0.2889(3) 0.66228(12) 0.0522(6) 1.000 . Uani d ? C(2) 0.57270(10) -0.0055(3) 0.70286(13) 0.0606(7) 1.000 . Uani d ? C(3) 0.51446(10) -0.0863(3) 0.6463(1) 0.0650(7) 1.000 . Uani d ? C(4) 0.46402(9) 0.0227(3) 0.59615(13) 0.0580(6) 1.000 . Uani d ? C(5) 0.41680(9) 0.3301(2) 0.55783(13) 0.0516(6) 1.000 . Uani d ? C(6) 0.37059(9) 0.3710(3) 0.59465(12) 0.0548(6) 1.000 . Uani d ? C(7) 0.31510(9) 0.4773(3) 0.5490(1) 0.0607(6) 1.000 . Uani d ? C(8) 0.30691(10) 0.5415(3) 0.4688(1) 0.0658(6) 1.000 . Uani d ? C(9) 0.35443(11) 0.5008(3) 0.43466(13) 0.0698(7) 1.000 . Uani d ? C(10) 0.41055(10) 0.3939(3) 0.47914(13) 0.0621(6) 1.000 . Uani d ? C(11) 0.62872(12) -0.1262(3) 0.7585(2) 0.0940(9) 1.000 . Uani d ? C(12) 0.40107(11) -0.0518(3) 0.5312(2) 0.0912(8) 1.000 . Uani d ? C(13) 0.26803(12) 0.4503(4) 0.6559(2) 0.0908(9) 1.000 . Uani d ? H(1) 0.5097 -0.2162 0.6426 0.082 1.000 . Uiso c ? H(2) 0.3766 0.3265 0.6499 0.082 1.000 . Uiso c ? H(3) 0.2685 0.6125 0.4371 0.082 1.000 . Uiso c ? H(4) 0.3485 0.5456 0.3799 0.082 1.000 . Uiso c ? H(5) 0.4436 0.3667 0.4558 0.082 1.000 . Uiso c ? H(6) 0.6274 -0.1256 0.8147 0.104 1.000 . Uiso c ? H(7) 0.6222 -0.2460 0.7369 0.104 1.000 . Uiso c ? H(8) 0.6703 -0.0777 0.7609 0.104 1.000 . Uiso c ? H(9) 0.3630 -0.0058 0.5416 0.104 1.000 . Uiso c ? H(10) 0.3980 -0.0133 0.4760 0.104 1.000 . Uiso c ? H(11) 0.4014 -0.1817 0.5336 0.104 1.000 . Uiso c ? H(12) 0.2341 0.5053 0.6716 0.104 1.000 . Uiso c ? H(13) 0.2597 0.3221 0.6476 0.104 1.000 . Uiso c ? H(14) 0.3110 0.4700 0.6991 0.104 1.000 . Uiso c ? 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 O(1) 0.0763(9) 0.0446(8) 0.0726(10) -0.0075(7) 0.0096(7) -0.0072(7) O(2) 0.0625(9) 0.0920(12) 0.0994(13) 0.0228(8) 0.0313(9) 0.0173(10) N(1) 0.0492(9) 0.0412(9) 0.0520(10) 0.0003(7) 0.0134(8) -0.0030(7) N(2) 0.0565(10) 0.0575(10) 0.0567(12) 0.0056(8) 0.0097(8) -0.0000(9) C(1) 0.0562(12) 0.0506(12) 0.0492(13) -0.0022(10) 0.0189(10) -0.0047(10) C(2) 0.0632(13) 0.057(1) 0.063(1) 0.0148(10) 0.0255(11) 0.0058(11) C(3) 0.072(1) 0.0425(11) 0.081(2) 0.0047(11) 0.0288(12) -0.0033(11) C(4) 0.0618(12) 0.0446(12) 0.069(1) -0.0057(10) 0.0266(11) -0.0105(11) C(5) 0.0508(11) 0.0427(10) 0.0532(13) -0.0023(9) 0.0099(10) -0.0021(10) C(6) 0.0529(11) 0.0518(11) 0.0529(12) 0.0030(10) 0.0116(10) 0.0021(10) C(7) 0.0483(11) 0.0515(11) 0.073(2) 0.0004(10) 0.0114(10) -0.0015(11) C(8) 0.0611(13) 0.0547(12) 0.060(1) 0.0027(10) -0.0020(11) 0.0034(11) C(9) 0.084(2) 0.059(1) 0.0512(13) -0.0031(12) 0.0073(12) -0.0003(10) C(10) 0.0709(13) 0.0569(12) 0.0534(13) -0.0002(10) 0.0171(10) -0.0020(11) C(11) 0.092(2) 0.084(2) 0.100(2) 0.032(1) 0.028(2) 0.017(2) C(12) 0.083(2) 0.0623(13) 0.109(2) -0.0183(13) 0.013(2) -0.024(1) C(13) 0.079(2) 0.093(2) 0.113(2) 0.004(1) 0.050(2) 0.004(2) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00024|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.0000011(2) _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1437 _refine_ls_number_parameters 155 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0604 _refine_ls_R_factor_gt 0.0600 _refine_ls_wR_factor_all 0.0550 _refine_ls_wR_factor_ref 0.0550 _refine_ls_goodness_of_fit_all 2.003 _refine_ls_goodness_of_fit_ref 2.000 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.14 _refine_diff_density_max 0.14 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 N1 2.272(3) . . ? O1 N2 2.277(3) . . ? O1 C1 1.220(3) . . ? O1 C2 3.445(3) . . ? O1 C3 3.366(3) . . ? O1 C5 2.703(3) . . ? O1 C6 3.351(3) . . ? O1 C9 3.381(4) . . ? O1 C10 3.353(4) . . ? O1 C10 3.267(4) . . ? O1 H1 2.45 . . no O1 H2 3.45 . . no O1 H2 3.10 . . no O1 H4 2.84 . . no O1 H5 3.45 . . no O1 H5 2.61 . . no O1 H7 2.79 . . no O1 H14 3.19 . . no O2 C6 2.419(3) . . ? O2 C7 1.360(3) . . ? O2 C8 2.327(5) . . ? O2 C8 3.455(4) . . ? O2 C12 3.375(4) . . ? O2 C13 1.411(4) . . ? O2 H2 2.65 . . no O2 H3 2.49 . . no O2 H3 2.70 . . no O2 H6 3.40 . . no O2 H9 2.77 . . no O2 H10 3.29 . . no O2 H12 1.94 . . no O2 H13 1.94 . . no O2 H14 1.94 . . no N1 N2 2.380(3) . . ? N1 C1 1.406(3) . . ? N1 C2 2.670(3) . . ? N1 C3 2.334(3) . . ? N1 C4 1.368(3) . . ? N1 C5 1.454(3) . . ? N1 C6 2.421(3) . . ? N1 C10 2.447(4) . . ? N1 C12 2.461(4) . . ? N1 H1 3.20 . . no N1 H2 2.58 . . no N1 H5 2.63 . . no N1 H9 2.68 . . no N1 H10 2.70 . . no N1 H11 3.24 . . no N2 C1 1.374(3) . . ? N2 C2 1.314(3) . . ? N2 C3 2.383(4) . . ? N2 C4 2.774(4) . . ? N2 C6 3.391(4) . . ? N2 C11 2.404(4) . . ? N2 H1 3.23 . . no N2 H2 2.46 . . no N2 H4 3.22 . . no N2 H6 2.74 . . no N2 H7 3.15 . . no N2 H8 2.53 . . no N2 H14 3.10 . . no C1 C2 2.318(4) . . ? C1 C3 2.755(4) . . ? C1 C4 2.428(4) . . ? C1 C5 2.452(4) . . ? C1 C6 3.251(4) . . ? C1 C10 3.306(4) . . ? C1 H2 3.25 . . no C1 H2 3.06 . . no C1 H4 3.13 . . no C1 H5 3.35 . . no C1 H5 3.37 . . no C2 C3 1.386(4) . . ? C2 C4 2.359(4) . . ? C2 C11 1.500(4) . . ? C2 H1 2.04 . . no C2 H2 3.35 . . no C2 H6 2.02 . . no C2 H7 2.01 . . no C2 H8 2.01 . . no C2 H10 3.31 . . no C3 C4 1.352(4) . . ? C3 C11 2.488(5) . . ? C3 C12 2.491(5) . . ? C3 H1 0.95 . . no C3 H5 3.02 . . no C3 H6 2.98 . . no C3 H6 3.34 . . no C3 H7 2.52 . . no C3 H8 3.17 . . no C3 H9 3.11 . . no C3 H10 3.07 . . no C3 H10 3.34 . . no C3 H11 2.55 . . no C4 C5 2.440(4) . . ? C4 C6 3.218(4) . . ? C4 C10 3.293(4) . . ? C4 C12 1.486(4) . . ? C4 H1 2.01 . . no C4 H2 3.23 . . no C4 H5 3.37 . . no C4 H6 3.07 . . no C4 H9 2.01 . . no C4 H10 2.02 . . no C4 H11 2.02 . . no C5 C6 1.380(4) . . ? C5 C7 2.373(4) . . ? C5 C8 2.740(4) . . ? C5 C9 2.366(4) . . ? C5 C10 1.370(4) . . ? C5 C12 2.815(4) . . ? C5 H2 2.04 . . no C5 H4 3.22 . . no C5 H5 2.03 . . no C5 H9 2.67 . . no C5 H10 2.81 . . no C6 C7 1.384(4) . . ? C6 C8 2.403(4) . . ? C6 C9 2.766(4) . . ? C6 C10 2.411(4) . . ? C6 C12 3.400(4) . . ? C6 C13 2.806(5) . . ? C6 H2 0.95 . . no C6 H3 3.26 . . no C6 H5 3.27 . . no C6 H9 2.87 . . no C6 H13 2.85 . . no C6 H14 2.63 . . no C7 C8 1.385(4) . . ? C7 C9 2.385(5) . . ? C7 C10 2.775(4) . . ? C7 C13 2.380(5) . . ? C7 H2 2.04 . . no C7 H3 2.04 . . no C7 H4 3.24 . . no C7 H11 3.16 . . no C7 H12 3.16 . . no C7 H13 2.63 . . no C7 H14 2.58 . . no C8 C9 1.372(4) . . ? C8 C10 2.404(4) . . ? C8 H2 3.27 . . no C8 H3 0.95 . . no C8 H4 2.01 . . no C8 H5 3.26 . . no C8 H11 2.77 . . no C8 H13 3.29 . . no C9 C10 1.391(4) . . ? C9 H3 2.02 . . no C9 H4 0.95 . . no C9 H5 2.05 . . no C9 H11 2.81 . . no C9 H13 3.30 . . no C10 C12 3.386(5) . . ? C10 H1 3.38 . . no C10 H2 3.27 . . no C10 H3 3.26 . . no C10 H4 2.03 . . no C10 H5 0.95 . . no C10 H5 3.37 . . no C10 H9 3.38 . . no C10 H10 2.97 . . no C10 H11 3.25 . . no C11 H1 2.65 . . no C11 H3 3.37 . . no C11 H6 0.96 . . no C11 H7 0.94 . . no C11 H8 0.94 . . no C11 H9 3.44 . . no C11 H12 3.25 . . no C11 H14 3.18 . . no C12 H1 2.67 . . no C12 H6 2.94 . . no C12 H9 0.95 . . no C12 H10 0.95 . . no C12 H11 0.95 . . no C13 H2 2.52 . . no C13 H7 3.24 . . no C13 H8 3.21 . . no C13 H9 3.49 . . no C13 H10 3.44 . . no C13 H12 0.95 . . no C13 H13 0.95 . . no C13 H14 0.95 . . no H1 H5 2.49 . . no H1 H6 3.13 . . no H1 H6 3.33 . . no H1 H7 2.35 . . no H1 H8 3.41 . . no H1 H9 3.33 . . no H1 H10 3.29 . . no H1 H11 2.37 . . no H2 H6 3.35 . . no H2 H9 2.98 . . no H2 H12 3.45 . . no H2 H13 2.48 . . no H2 H14 2.15 . . no H3 H3 3.23 . . no H3 H4 2.31 . . no H3 H6 2.95 . . no H3 H8 2.95 . . no H3 H9 3.06 . . no H3 H11 3.08 . . no H3 H12 3.32 . . no H3 H13 3.43 . . no H4 H5 2.35 . . no H4 H7 3.16 . . no H4 H11 3.13 . . no H4 H12 3.48 . . no H4 H13 3.45 . . no H4 H14 2.86 . . no H5 H5 3.02 . . no H5 H7 3.16 . . no H5 H10 2.99 . . no H6 H7 1.55 . . no H6 H8 1.55 . . no H6 H9 2.52 . . no H6 H11 2.88 . . no H6 H14 3.27 . . no H7 H8 1.55 . . no H7 H12 3.49 . . no H7 H12 3.40 . . no H7 H14 2.52 . . no H8 H12 2.45 . . no H8 H13 3.25 . . no H8 H13 3.37 . . no H8 H14 3.35 . . no H9 H10 1.55 . . no H9 H11 1.55 . . no H9 H12 3.43 . . no H10 H11 1.55 . . no H10 H12 2.99 . . no H12 H13 1.55 . . no H12 H14 1.55 . . no H13 H14 1.55 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 O1 N2 63.09(9) . . . ? N1 O1 C1 32.5(1) . . . ? N1 O1 C2 50.76(8) . . . ? N1 O1 C3 134.07(10) . . . ? N1 O1 C5 32.53(7) . . . ? N1 O1 C6 46.23(8) . . . ? N1 O1 C9 104.23(10) . . . ? N1 O1 C10 46.86(8) . . . ? N1 O1 C10 103.21(10) . . . ? N1 O1 H1 128.7 . . . no N1 O1 H2 48.4 . . . no N1 O1 H2 105.0 . . . no N1 O1 H4 107.5 . . . no N1 O1 H5 49.5 . . . no N1 O1 H5 105.4 . . . no N1 O1 H7 175.6 . . . no N1 O1 H14 129.5 . . . no N2 O1 C1 30.5(1) . . . ? N2 O1 C2 12.35(8) . . . ? N2 O1 C3 162.83(10) . . . ? N2 O1 C5 95.56(10) . . . ? N2 O1 C6 102.63(9) . . . ? N2 O1 C9 87.50(10) . . . ? N2 O1 C10 106.26(9) . . . ? N2 O1 C10 108.67(10) . . . ? N2 O1 H1 168.2 . . . no N2 O1 H2 94.1 . . . no N2 O1 H2 51.7 . . . no N2 O1 H4 77.2 . . . no N2 O1 H5 100.1 . . . no N2 O1 H5 121.8 . . . no N2 O1 H7 115.7 . . . no N2 O1 H14 66.5 . . . no C1 O1 C2 18.2(2) . . . ? C1 O1 C3 166.6(2) . . . ? C1 O1 C5 65.0(2) . . . ? C1 O1 C6 74.7(2) . . . ? C1 O1 C9 96.7(2) . . . ? C1 O1 C10 77.3(2) . . . ? C1 O1 C10 109.0(2) . . . ? C1 O1 H1 161.2 . . . no C1 O1 H2 70.3 . . . no C1 O1 H2 76.9 . . . no C1 O1 H4 92.2 . . . no C1 O1 H5 74.8 . . . no C1 O1 H5 118.1 . . . no C1 O1 H7 146.1 . . . no C1 O1 H14 97.0 . . . no C2 O1 C3 175.16(10) . . . ? C2 O1 C5 83.21(9) . . . ? C2 O1 C6 91.16(8) . . . ? C2 O1 C9 91.74(9) . . . ? C2 O1 C10 94.73(8) . . . ? C2 O1 C10 110.00(9) . . . ? C2 O1 H1 179.1 . . . no C2 O1 H2 84.1 . . . no C2 O1 H2 61.3 . . . no C2 O1 H4 83.5 . . . no C2 O1 H5 90.2 . . . no C2 O1 H5 122.0 . . . no C2 O1 H7 128.0 . . . no C2 O1 H14 78.9 . . . no C3 O1 C5 101.60(9) 1_565 1_565 1_565 ? C3 O1 C6 93.10(8) 1_565 1_565 1_565 ? C3 O1 C9 87.18(9) 1_565 1_565 1_565 ? C3 O1 C10 89.98(8) 1_565 1_565 1_565 ? C3 O1 C10 70.34(9) 1_565 1_565 1_565 ? C3 O1 H1 5.4 1_565 1_565 1_565 no C3 O1 H2 99.4 1_565 1_565 1_565 no C3 O1 H2 114.5 1_565 1_565 1_565 no C3 O1 H4 94.4 1_565 1_565 1_565 no C3 O1 H5 94.1 1_565 1_565 1_565 no C3 O1 H5 59.0 1_565 1_565 1_565 no C3 O1 H7 47.2 1_565 1_565 1_565 no C3 O1 H14 96.3 1_565 1_565 1_565 no C5 O1 C6 23.36(8) . . . ? C5 O1 C9 109.59(10) . . . ? C5 O1 C10 23.11(8) . . . ? C5 O1 C10 95.56(10) . . . ? C5 O1 H1 96.2 . . . no C5 O1 H2 36.2 . . . no C5 O1 H2 130.0 . . . no C5 O1 H4 120.0 . . . no C5 O1 H5 35.9 . . . no C5 O1 H5 90.6 . . . no C5 O1 H7 148.7 . . . no C5 O1 H14 162.0 . . . no C6 O1 C9 131.45(9) . . . ? C6 O1 C10 42.17(8) . . . ? C6 O1 C10 113.41(9) . . . ? C6 O1 H1 88.0 . . . no C6 O1 H2 16.0 . . . no C6 O1 H2 117.8 . . . no C6 O1 H4 143.1 . . . no C6 O1 H5 57.4 . . . no C6 O1 H5 104.9 . . . no C6 O1 H7 137.1 . . . no C6 O1 H14 157.6 . . . no C9 O1 C10 89.31(9) 3_666 3_666 3_666 ? C9 O1 C10 24.08(7) 3_666 3_666 3_666 ? C9 O1 H1 89.2 3_666 3_666 3_666 no C9 O1 H2 145.8 3_666 3_666 3_666 no C9 O1 H2 105.7 3_666 3_666 3_666 no C9 O1 H4 14.4 3_666 3_666 3_666 no C9 O1 H5 74.2 3_666 3_666 3_666 no C9 O1 H5 37.2 3_666 3_666 3_666 no C9 O1 H7 71.3 3_666 3_666 3_666 no C9 O1 H14 69.5 3_666 3_666 3_666 no C10 O1 C10 72.80(9) . . . ? C10 O1 H1 85.0 . . . no C10 O1 H2 57.4 . . . no C10 O1 H2 151.3 . . . no C10 O1 H4 101.7 . . . no C10 O1 H5 15.9 . . . no C10 O1 H5 67.5 . . . no C10 O1 H7 132.2 . . . no C10 O1 H14 157.5 . . . no C10 O1 H1 70.8 3_666 3_666 3_666 no C10 O1 H2 129.4 3_666 3_666 3_666 no C10 O1 H2 127.9 3_666 3_666 3_666 no C10 O1 H4 38.1 3_666 3_666 3_666 no C10 O1 H5 60.2 3_666 3_666 3_666 no C10 O1 H5 13.5 3_666 3_666 3_666 no C10 O1 H7 72.9 3_666 3_666 3_666 no C10 O1 H14 89.0 3_666 3_666 3_666 no H1 O1 H2 95.0 1_565 1_565 1_565 no H1 O1 H2 118.7 1_565 1_565 1_565 no H1 O1 H4 97.4 1_565 1_565 1_565 no H1 O1 H5 89.8 1_565 1_565 1_565 no H1 O1 H5 58.7 1_565 1_565 1_565 no H1 O1 H7 52.6 1_565 1_565 1_565 no H1 O1 H14 101.7 1_565 1_565 1_565 no H2 O1 H2 101.9 . . . no H2 O1 H4 154.6 . . . no H2 O1 H5 71.9 . . . no H2 O1 H5 120.8 . . . no H2 O1 H7 135.8 . . . no H2 O1 H14 141.5 . . . no H2 O1 H4 91.4 2_656 2_656 2_656 no H2 O1 H5 151.4 2_656 2_656 2_656 no H2 O1 H5 137.2 2_656 2_656 2_656 no H2 O1 H7 76.3 2_656 2_656 2_656 no H2 O1 H14 39.9 2_656 2_656 2_656 no H4 O1 H5 86.1 3_666 3_666 3_666 no H4 O1 H5 50.8 3_666 3_666 3_666 no H4 O1 H7 68.2 3_666 3_666 3_666 no H4 O1 H14 56.3 3_666 3_666 3_666 no H5 O1 H5 57.7 . . . no H5 O1 H7 128.1 . . . no H5 O1 H14 141.5 . . . no H5 O1 H7 71.4 3_666 3_666 3_666 no H5 O1 H14 97.4 3_666 3_666 3_666 no H7 O1 H14 49.2 1_565 1_565 1_565 no C6 O2 C7 28.4(2) . . . ? C6 O2 C8 60.80(11) . . . ? C6 O2 C8 140.76(12) . . . ? C6 O2 C12 145.27(12) . . . ? C6 O2 C13 90.3(2) . . . ? C6 O2 H2 21.1 . . . no C6 O2 H3 83.1 . . . no C6 O2 H3 133.0 . . . no C6 O2 H6 84.0 . . . no C6 O2 H9 132.3 . . . no C6 O2 H10 148.3 . . . no C6 O2 H12 117.3 . . . no C6 O2 H13 80.6 . . . no C6 O2 H14 73.4 . . . no C7 O2 C8 32.4(2) . . . ? C7 O2 C8 120.4(2) . . . ? C7 O2 C12 126.8(2) . . . ? C7 O2 C13 118.4(3) . . . ? C7 O2 H2 49.5 . . . no C7 O2 H3 54.7 . . . no C7 O2 H3 116.9 . . . no C7 O2 H6 87.8 . . . no C7 O2 H9 113.1 . . . no C7 O2 H10 139.4 . . . no C7 O2 H12 145.6 . . . no C7 O2 H13 104.2 . . . no C7 O2 H14 101.1 . . . no C8 O2 C8 92.74(12) . . . ? C8 O2 C12 100.54(12) . . . ? C8 O2 C13 150.3(2) . . . ? C8 O2 H2 81.9 . . . no C8 O2 H3 22.4 . . . no C8 O2 H3 93.1 . . . no C8 O2 H6 91.6 . . . no C8 O2 H9 88.5 . . . no C8 O2 H10 116.4 . . . no C8 O2 H12 176.9 . . . no C8 O2 H13 129.9 . . . no C8 O2 H14 132.0 . . . no C8 O2 C12 61.87(8) 7_566 7_566 7_566 ? C8 O2 C13 115.8(2) 7_566 7_566 7_566 ? C8 O2 H2 149.3 7_566 7_566 7_566 no C8 O2 H3 73.9 7_566 7_566 7_566 no C8 O2 H3 10.7 7_566 7_566 7_566 no C8 O2 H6 67.2 7_566 7_566 7_566 no C8 O2 H9 68.8 7_566 7_566 7_566 no C8 O2 H10 67.6 7_566 7_566 7_566 no C8 O2 H12 90.1 7_566 7_566 7_566 no C8 O2 H13 135.4 7_566 7_566 7_566 no C8 O2 H14 116.7 7_566 7_566 7_566 no C12 O2 C13 100.3(2) 7_556 7_556 7_556 ? C12 O2 H2 148.8 7_556 7_556 7_556 no C12 O2 H3 81.1 7_556 7_556 7_556 no C12 O2 H3 72.4 7_556 7_556 7_556 no C12 O2 H6 128.0 7_556 7_556 7_556 no C12 O2 H9 13.9 7_556 7_556 7_556 no C12 O2 H10 16.4 7_556 7_556 7_556 no C12 O2 H12 79.8 7_556 7_556 7_556 no C12 O2 H13 93.6 7_556 7_556 7_556 no C12 O2 H14 126.2 7_556 7_556 7_556 no C13 O2 H2 69.3 . . . no C13 O2 H3 169.8 . . . no C13 O2 H3 113.4 . . . no C13 O2 H6 92.0 . . . no C13 O2 H9 108.8 . . . no C13 O2 H10 84.1 . . . no C13 O2 H12 27.4 . . . no C13 O2 H13 27.6 . . . no C13 O2 H14 27.4 . . . no H2 O2 H3 104.2 . . . no H2 O2 H3 138.8 . . . no H2 O2 H6 82.7 . . . no H2 O2 H9 140.5 . . . no H2 O2 H10 141.3 . . . no H2 O2 H12 96.2 . . . no H2 O2 H13 63.2 . . . no H2 O2 H14 53.1 . . . no H3 O2 H3 76.7 . . . no H3 O2 H6 95.0 . . . no H3 O2 H9 70.8 . . . no H3 O2 H10 97.5 . . . no H3 O2 H12 159.3 . . . no H3 O2 H13 142.7 . . . no H3 O2 H14 152.7 . . . no H3 O2 H6 56.5 7_566 7_566 7_566 no H3 O2 H9 79.6 7_566 7_566 7_566 no H3 O2 H10 77.1 7_566 7_566 7_566 no H3 O2 H12 89.9 7_566 7_566 7_566 no H3 O2 H13 136.9 7_566 7_566 7_566 no H3 O2 H14 109.3 7_566 7_566 7_566 no H6 O2 H9 136.0 2_666 2_666 2_666 no H6 O2 H10 127.2 2_666 2_666 2_666 no H6 O2 H12 90.5 2_666 2_666 2_666 no H6 O2 H13 116.3 2_666 2_666 2_666 no H6 O2 H14 69.2 2_666 2_666 2_666 no H9 O2 H10 28.0 7_556 7_556 7_556 no H9 O2 H12 91.5 7_556 7_556 7_556 no H9 O2 H13 96.4 7_556 7_556 7_556 no H9 O2 H14 136.0 7_556 7_556 7_556 no H10 O2 H12 63.8 7_556 7_556 7_556 no H10 O2 H13 80.1 7_556 7_556 7_556 no H10 O2 H14 109.9 7_556 7_556 7_556 no H12 O2 H13 47.1 . . . no H12 O2 H14 47.1 . . . no H13 O2 H14 47.1 . . . no O1 N1 N2 58.56(9) . . . ? O1 N1 C1 27.83(12) . . . ? O1 N1 C2 88.01(10) . . . ? O1 N1 C3 119.27(12) . . . ? O1 N1 C4 150.0(2) . . . ? O1 N1 C5 90.3(2) . . . ? O1 N1 C6 91.09(10) . . . ? O1 N1 C10 90.48(11) . . . ? O1 N1 C12 177.7(1) . . . ? O1 N1 H1 127.5 . . . no O1 N1 H2 90.4 . . . no O1 N1 H5 89.3 . . . no O1 N1 H9 159.1 . . . no O1 N1 H10 157.2 . . . no O1 N1 H11 170.8 . . . no N2 N1 C1 30.73(13) . . . ? N2 N1 C2 29.46(8) . . . ? N2 N1 C3 60.71(10) . . . ? N2 N1 C4 91.4(2) . . . ? N2 N1 C5 148.6(2) . . . ? N2 N1 C6 135.58(12) . . . ? N2 N1 C10 141.00(12) . . . ? N2 N1 C12 123.20(13) . . . ? N2 N1 H1 68.9 . . . no N2 N1 H2 118.8 . . . no N2 N1 H5 125.7 . . . no N2 N1 H9 134.9 . . . no N2 N1 H10 131.3 . . . no N2 N1 H11 112.2 . . . no C1 N1 C2 60.2(1) . . . ? C1 N1 C3 91.4(2) . . . ? C1 N1 C4 122.1(2) . . . ? C1 N1 C5 118.0(2) . . . ? C1 N1 C6 113.7(2) . . . ? C1 N1 C10 115.5(2) . . . ? C1 N1 C12 153.9(2) . . . ? C1 N1 H1 99.7 . . . no C1 N1 H2 105.4 . . . no C1 N1 H5 108.3 . . . no C1 N1 H9 160.9 . . . no C1 N1 H10 156.1 . . . no C1 N1 H11 142.9 . . . no C2 N1 C3 31.25(9) . . . ? C2 N1 C4 61.9(2) . . . ? C2 N1 C5 175.1(2) . . . ? C2 N1 C6 144.93(13) . . . ? C2 N1 C10 155.6(1) . . . ? C2 N1 C12 93.78(12) . . . ? C2 N1 H1 39.5 . . . no C2 N1 H2 123.3 . . . no C2 N1 H5 134.5 . . . no C2 N1 H9 106.5 . . . no C2 N1 H10 104.3 . . . no C2 N1 H11 82.8 . . . no C3 N1 C4 30.7(2) . . . ? C3 N1 C5 150.1(2) . . . ? C3 N1 C6 134.73(13) . . . ? C3 N1 C10 142.3(1) . . . ? C3 N1 C12 62.54(12) . . . ? C3 N1 H1 8.2 . . . no C3 N1 H2 118.3 . . . no C3 N1 H5 128.2 . . . no C3 N1 H9 76.3 . . . no C3 N1 H10 74.8 . . . no C3 N1 H11 51.5 . . . no C4 N1 C5 119.7(2) . . . ? C4 N1 C6 113.4(2) . . . ? C4 N1 C10 116.5(2) . . . ? C4 N1 C12 31.9(2) . . . ? C4 N1 H1 22.5 . . . no C4 N1 H2 105.8 . . . no C4 N1 H5 110.9 . . . no C4 N1 H9 47.1 . . . no C4 N1 H10 46.2 . . . no C4 N1 H11 20.8 . . . no C5 N1 C6 30.4(2) . . . ? C5 N1 C10 29.0(2) . . . ? C5 N1 C12 88.0(2) . . . ? C5 N1 H1 141.9 . . . no C5 N1 H2 52.1 . . . no C5 N1 H5 50.1 . . . no C5 N1 H9 73.9 . . . no C5 N1 H10 78.9 . . . no C5 N1 H11 99.0 . . . no C6 N1 C10 59.40(11) . . . ? C6 N1 C12 88.30(12) . . . ? C6 N1 H1 129.4 . . . no C6 N1 H2 21.7 . . . no C6 N1 H5 80.6 . . . no C6 N1 H9 68.3 . . . no C6 N1 H10 89.6 . . . no C6 N1 H11 96.8 . . . no C10 N1 C12 87.27(13) . . . ? C10 N1 H1 136.1 . . . no C10 N1 H2 81.1 . . . no C10 N1 H5 21.2 . . . no C10 N1 H9 82.3 . . . no C10 N1 H10 70.3 . . . no C10 N1 H11 97.7 . . . no C12 N1 H1 54.3 . . . no C12 N1 H2 89.8 . . . no C12 N1 H5 88.4 . . . no C12 N1 H9 20.8 . . . no C12 N1 H10 20.6 . . . no C12 N1 H11 11.1 . . . no H1 N1 H2 115.2 . . . no H1 N1 H5 124.6 . . . no H1 N1 H9 68.3 . . . no H1 N1 H10 67.1 . . . no H1 N1 H11 43.3 . . . no H2 N1 H5 102.2 . . . no H2 N1 H9 69.1 . . . no H2 N1 H10 98.4 . . . no H2 N1 H11 95.1 . . . no H5 N1 H9 90.8 . . . no H5 N1 H10 68.3 . . . no H5 N1 H11 96.7 . . . no H9 N1 H10 33.5 . . . no H9 N1 H11 28.5 . . . no H10 N1 H11 28.5 . . . no O1 N2 N1 58.35(8) . . . ? O1 N2 C1 26.83(13) . . . ? O1 N2 C2 145.9(2) . . . ? O1 N2 C3 117.03(12) . . . ? O1 N2 C4 87.89(10) . . . ? O1 N2 C6 82.22(9) . . . ? O1 N2 C11 178.4(2) . . . ? O1 N2 H1 126.0 . . . no O1 N2 H2 81.6 . . . no O1 N2 H4 59.3 . . . no O1 N2 H6 158.4 . . . no O1 N2 H7 168.5 . . . no O1 N2 H8 159.4 . . . no O1 N2 H14 71.0 . . . no N1 N2 C1 31.52(13) . . . ? N1 N2 C2 87.6(2) . . . ? N1 N2 C3 58.69(10) . . . ? N1 N2 C4 29.54(8) . . . ? N1 N2 C6 122.54(11) . . . ? N1 N2 C11 121.31(13) . . . ? N1 N2 H1 67.6 . . . no N1 N2 H2 124.9 . . . no N1 N2 H4 94.0 . . . no N1 N2 H6 125.7 . . . no N1 N2 H7 110.5 . . . no N1 N2 H8 137.2 . . . no N1 N2 H14 129.2 . . . no C1 N2 C2 119.1(2) . . . ? C1 N2 C3 90.2(2) . . . ? C1 N2 C4 61.1(2) . . . ? C1 N2 C6 101.6(2) . . . ? C1 N2 C11 152.8(2) . . . ? C1 N2 H1 99.1 . . . no C1 N2 H2 102.3 . . . no C1 N2 H4 74.0 . . . no C1 N2 H6 151.6 . . . no C1 N2 H7 142.0 . . . no C1 N2 H8 164.6 . . . no C1 N2 H14 97.8 . . . no C2 N2 C3 28.9(2) . . . ? C2 N2 C4 58.1(2) . . . ? C2 N2 C6 119.7(2) . . . ? C2 N2 C11 33.7(2) . . . ? C2 N2 H1 20.0 . . . no C2 N2 H2 122.0 . . . no C2 N2 H4 131.7 . . . no C2 N2 H6 44.3 . . . no C2 N2 H7 23.4 . . . no C2 N2 H8 52.4 . . . no C2 N2 H14 143.0 . . . no C3 N2 C4 29.15(8) . . . ? C3 N2 C6 133.64(13) . . . ? C3 N2 C11 62.63(13) . . . ? C3 N2 H1 8.9 . . . no C3 N2 H2 137.4 . . . no C3 N2 H4 126.5 . . . no C3 N2 H6 70.9 . . . no C3 N2 H7 52.0 . . . no C3 N2 H8 80.3 . . . no C3 N2 H14 171.4 . . . no C4 N2 C6 135.21(11) . . . ? C4 N2 C11 91.78(12) . . . ? C4 N2 H1 38.1 . . . no C4 N2 H2 139.1 . . . no C4 N2 H4 112.2 . . . no C4 N2 H6 98.4 . . . no C4 N2 H7 81.0 . . . no C4 N2 H8 108.6 . . . no C4 N2 H14 158.6 . . . no C6 N2 C11 96.94(12) 2_656 2_656 2_656 ? C6 N2 H1 130.4 2_656 2_656 2_656 no C6 N2 H2 4.1 2_656 2_656 2_656 no C6 N2 H4 99.8 2_656 2_656 2_656 no C6 N2 H6 78.7 2_656 2_656 2_656 no C6 N2 H7 107.9 2_656 2_656 2_656 no C6 N2 H8 93.7 2_656 2_656 2_656 no C6 N2 H14 47.6 2_656 2_656 2_656 no C11 N2 H1 53.7 . . . no C11 N2 H2 97.6 . . . no C11 N2 H4 122.3 . . . no C11 N2 H6 20.3 . . . no C11 N2 H7 11.7 . . . no C11 N2 H8 21.8 . . . no C11 N2 H14 109.4 . . . no H1 N2 H2 133.8 . . . no H1 N2 H4 129.2 . . . no H1 N2 H6 62.6 . . . no H1 N2 H7 43.1 . . . no H1 N2 H8 71.6 . . . no H1 N2 H14 162.8 . . . no H2 N2 H4 96.1 2_656 2_656 2_656 no H2 N2 H6 80.1 2_656 2_656 2_656 no H2 N2 H7 108.8 2_656 2_656 2_656 no H2 N2 H8 92.9 2_656 2_656 2_656 no H2 N2 H14 43.6 2_656 2_656 2_656 no H4 N2 H6 134.3 3_666 3_666 3_666 no H4 N2 H7 122.4 3_666 3_666 3_666 no H4 N2 H8 102.0 3_666 3_666 3_666 no H4 N2 H14 53.9 3_666 3_666 3_666 no H6 N2 H7 29.5 . . . no H6 N2 H8 34.0 . . . no H6 N2 H14 102.7 . . . no H7 N2 H8 29.1 . . . no H7 N2 H14 119.7 . . . no H8 N2 H14 91.2 . . . no O1 C1 N1 119.6(2) . . . ? O1 C1 N2 122.6(2) . . . ? O1 C1 C2 152.3(2) . . . ? O1 C1 C3 177.5(2) . . . ? O1 C1 C4 148.1(2) . . . ? O1 C1 C5 88.2(2) . . . ? O1 C1 C6 84.0(2) . . . ? O1 C1 C10 81.6(2) . . . ? O1 C1 H2 89.0 . . . no O1 C1 H2 80.3 . . . no O1 C1 H4 64.9 . . . no O1 C1 H5 84.6 . . . no O1 C1 H5 43.2 . . . no N1 C1 N2 117.7(2) . . . ? N1 C1 C2 88.1(2) . . . ? N1 C1 C3 57.88(13) . . . ? N1 C1 C4 28.50(12) . . . ? N1 C1 C5 31.55(12) . . . ? N1 C1 C6 43.01(12) . . . ? N1 C1 C10 41.90(12) . . . ? N1 C1 H2 49.9 . . . no N1 C1 H2 145.0 . . . no N1 C1 H4 127.0 . . . no N1 C1 H5 48.2 . . . no N1 C1 H5 101.2 . . . no N2 C1 C2 29.70(13) . . . ? N2 C1 C3 59.9(2) . . . ? N2 C1 C4 89.2(2) . . . ? N2 C1 C5 149.2(2) . . . ? N2 C1 C6 144.8(2) . . . ? N2 C1 C10 150.2(2) . . . ? N2 C1 H2 130.3 . . . no N2 C1 H2 51.7 . . . no N2 C1 H4 81.1 . . . no N2 C1 H5 137.6 . . . no N2 C1 H5 123.3 . . . no C2 C1 C3 30.17(9) . . . ? C2 C1 C4 59.56(12) . . . ? C2 C1 C5 119.5(1) . . . ? C2 C1 C6 120.41(13) . . . ? C2 C1 C10 124.65(13) . . . ? C2 C1 H2 111.0 . . . no C2 C1 H2 75.6 . . . no C2 C1 H4 100.1 . . . no C2 C1 H5 118.0 . . . no C2 C1 H5 137.7 . . . no C3 C1 C4 29.38(9) . . . ? C3 C1 C5 89.33(12) . . . ? C3 C1 C6 93.53(11) . . . ? C3 C1 C10 96.16(11) . . . ? C3 C1 H2 88.9 . . . no C3 C1 H2 101.6 . . . no C3 C1 H4 116.7 . . . no C3 C1 H5 93.6 . . . no C3 C1 H5 136.4 . . . no C4 C1 C5 60.00(11) . . . ? C4 C1 C6 67.25(10) . . . ? C4 C1 C10 68.14(10) . . . ? C4 C1 H2 67.6 . . . no C4 C1 H2 126.2 . . . no C4 C1 H4 126.7 . . . no C4 C1 H5 69.3 . . . no C4 C1 H5 121.2 . . . no C5 C1 C6 22.99(9) . . . ? C5 C1 C10 21.68(9) . . . ? C5 C1 H2 38.8 . . . no C5 C1 H2 145.0 . . . no C5 C1 H4 118.0 . . . no C5 C1 H5 37.1 . . . no C5 C1 H5 79.4 . . . no C6 C1 C10 43.15(8) . . . ? C6 C1 H2 16.9 . . . no C6 C1 H2 122.1 . . . no C6 C1 H4 133.9 . . . no C6 C1 H5 59.3 . . . no C6 C1 H5 91.8 . . . no C10 C1 H2 59.8 . . . no C10 C1 H2 158.1 . . . no C10 C1 H4 96.7 . . . no C10 C1 H5 16.4 . . . no C10 C1 H5 60.7 . . . no H2 C1 H2 107.5 . . . no H2 C1 H4 148.1 . . . no H2 C1 H5 75.8 . . . no H2 C1 H5 106.2 . . . no H2 C1 H4 86.7 2_656 2_656 2_656 no H2 C1 H5 164.5 2_656 2_656 2_656 no H2 C1 H5 111.7 2_656 2_656 2_656 no H4 C1 H5 83.5 3_666 3_666 3_666 no H4 C1 H5 42.2 3_666 3_666 3_666 no H5 C1 H5 53.5 . . . no O1 C2 N1 41.23(6) . . . ? O1 C2 N2 21.74(13) . . . ? O1 C2 C1 9.47(8) . . . ? O1 C2 C3 102.1(2) . . . ? O1 C2 C4 72.01(9) . . . ? O1 C2 C11 138.9(2) . . . ? O1 C2 H1 125.6 . . . no O1 C2 H2 54.3 . . . no O1 C2 H6 126.8 . . . no O1 C2 H7 162.7 . . . no O1 C2 H8 117.5 . . . no O1 C2 H10 84.6 . . . no N1 C2 N2 62.9(2) . . . ? N1 C2 C1 31.76(8) . . . ? N1 C2 C3 60.9(2) . . . ? N1 C2 C4 30.78(8) . . . ? N1 C2 C11 179.5(2) . . . ? N1 C2 H1 84.4 . . . no N1 C2 H2 90.2 . . . no N1 C2 H6 152.6 . . . no N1 C2 H7 154.1 . . . no N1 C2 H8 154.2 . . . no N1 C2 H10 77.7 . . . no N2 C2 C1 31.20(13) . . . ? N2 C2 C3 123.8(3) . . . ? N2 C2 C4 93.7(2) . . . ? N2 C2 C11 117.2(3) . . . ? N2 C2 H1 147.3 . . . no N2 C2 H2 38.5 . . . no N2 C2 H6 108.7 . . . no N2 C2 H7 141.6 . . . no N2 C2 H8 96.5 . . . no N2 C2 H10 88.5 . . . no C1 C2 C3 92.6(2) . . . ? C1 C2 C4 62.54(11) . . . ? C1 C2 C11 148.3(2) . . . ? C1 C2 H1 116.1 . . . no C1 C2 H2 62.3 . . . no C1 C2 H6 134.5 . . . no C1 C2 H7 170.7 . . . no C1 C2 H8 126.3 . . . no C1 C2 H10 82.5 . . . no C3 C2 C4 30.1(1) . . . ? C3 C2 C11 119.0(3) . . . ? C3 C2 H1 23.5 . . . no C3 C2 H2 141.2 . . . no C3 C2 H6 121.4 . . . no C3 C2 H7 93.9 . . . no C3 C2 H8 136.4 . . . no C3 C2 H10 79.1 . . . no C4 C2 C11 149.1(2) . . . ? C4 C2 H1 53.6 . . . no C4 C2 H2 117.5 . . . no C4 C2 H6 144.8 . . . no C4 C2 H7 123.8 . . . no C4 C2 H8 160.0 . . . no C4 C2 H10 76.2 . . . no C11 C2 H1 95.5 . . . no C11 C2 H2 89.6 . . . no C11 C2 H6 27.0 . . . no C11 C2 H7 26.0 . . . no C11 C2 H8 26.2 . . . no C11 C2 H10 102.8 . . . no H1 C2 H2 152.0 . . . no H1 C2 H6 100.8 . . . no H1 C2 H7 70.6 . . . no H1 C2 H8 114.6 . . . no H1 C2 H10 83.5 . . . no H2 C2 H6 72.5 2_656 2_656 2_656 no H2 C2 H7 115.1 2_656 2_656 2_656 no H2 C2 H8 80.6 2_656 2_656 2_656 no H2 C2 H10 122.1 2_656 2_656 2_656 no H6 C2 H7 45.3 . . . no H6 C2 H8 45.3 . . . no H6 C2 H10 129.5 . . . no H7 C2 H8 45.3 . . . no H7 C2 H10 92.3 . . . no H8 C2 H10 86.8 . . . no O1 C3 N1 165.19(13) 1_545 1_545 1_545 ? O1 C3 N2 134.20(13) 1_545 1_545 1_545 ? O1 C3 C1 164.12(13) 1_545 1_545 1_545 ? O1 C3 C2 106.9(2) 1_545 1_545 1_545 ? O1 C3 C4 134.1(2) 1_545 1_545 1_545 ? O1 C3 C11 75.11(11) 1_545 1_545 1_545 ? O1 C3 C12 103.97(12) 1_545 1_545 1_545 ? O1 C3 H1 14.0 1_545 1_545 1_545 no O1 C3 H5 48.0 1_545 1_545 1_545 no O1 C3 H6 76.8 1_545 1_545 1_545 no O1 C3 H6 89.9 1_545 1_545 1_545 no O1 C3 H7 54.4 1_545 1_545 1_545 no O1 C3 H8 83.1 1_545 1_545 1_545 no O1 C3 H9 108.9 1_545 1_545 1_545 no O1 C3 H10 107.7 1_545 1_545 1_545 no O1 C3 H10 101.0 1_545 1_545 1_545 no O1 C3 H11 82.4 1_545 1_545 1_545 no N1 C3 N2 60.60(10) . . . ? N1 C3 C1 30.68(7) . . . ? N1 C3 C2 87.9(2) . . . ? N1 C3 C4 31.10(13) . . . ? N1 C3 C11 119.7(2) . . . ? N1 C3 C12 61.22(11) . . . ? N1 C3 H1 151.2 . . . no N1 C3 H5 127.8 . . . no N1 C3 H6 117.4 . . . no N1 C3 H6 82.2 . . . no N1 C3 H7 140.2 . . . no N1 C3 H8 111.4 . . . no N1 C3 H9 56.8 . . . no N1 C3 H10 58.1 . . . no N1 C3 H10 81.6 . . . no N1 C3 H11 82.8 . . . no N2 C3 C1 29.92(8) . . . ? N2 C3 C2 27.28(13) . . . ? N2 C3 C4 91.7(2) . . . ? N2 C3 C11 59.10(12) . . . ? N2 C3 C12 121.8(1) . . . ? N2 C3 H1 148.2 . . . no N2 C3 H5 122.5 . . . no N2 C3 H6 60.1 . . . no N2 C3 H6 114.8 . . . no N2 C3 H7 79.9 . . . no N2 C3 H8 51.8 . . . no N2 C3 H9 116.0 . . . no N2 C3 H10 115.7 . . . no N2 C3 H10 74.1 . . . no N2 C3 H11 143.4 . . . no C1 C3 C2 57.2(2) . . . ? C1 C3 C4 61.8(2) . . . ? C1 C3 C11 89.02(13) . . . ? C1 C3 C12 91.89(12) . . . ? C1 C3 H1 178.0 . . . no C1 C3 H5 132.0 . . . no C1 C3 H6 88.3 . . . no C1 C3 H6 99.4 . . . no C1 C3 H7 109.7 . . . no C1 C3 H8 81.2 . . . no C1 C3 H9 86.7 . . . no C1 C3 H10 87.3 . . . no C1 C3 H10 76.1 . . . no C1 C3 H11 113.5 . . . no C2 C3 C4 119.0(3) . . . ? C2 C3 C11 31.8(2) . . . ? C2 C3 C12 149.0(2) . . . ? C2 C3 H1 120.9 . . . no C2 C3 H5 107.6 . . . no C2 C3 H6 35.2 . . . no C2 C3 H6 123.0 . . . no C2 C3 H7 52.8 . . . no C2 C3 H8 26.0 . . . no C2 C3 H9 142.0 . . . no C2 C3 H10 141.2 . . . no C2 C3 H10 76.9 . . . no C2 C3 H11 170.6 . . . no C4 C3 C11 150.8(2) . . . ? C4 C3 C12 30.1(2) . . . ? C4 C3 H1 120.1 . . . no C4 C3 H5 111.9 . . . no C4 C3 H6 145.8 . . . no C4 C3 H6 66.8 . . . no C4 C3 H7 169.9 . . . no C4 C3 H8 141.5 . . . no C4 C3 H9 27.8 . . . no C4 C3 H10 29.8 . . . no C4 C3 H10 88.9 . . . no C4 C3 H11 51.7 . . . no C11 C3 C12 178.4(2) . . . ? C11 C3 H1 89.1 . . . no C11 C3 H5 86.8 . . . no C11 C3 H6 17.4 . . . no C11 C3 H6 122.8 . . . no C11 C3 H7 21.5 . . . no C11 C3 H8 13.4 . . . no C11 C3 H9 166.6 . . . no C11 C3 H10 163.2 . . . no C11 C3 H10 83.3 . . . no C11 C3 H11 157.5 . . . no C12 C3 H1 90.0 . . . no C12 C3 H5 91.6 . . . no C12 C3 H6 164.0 . . . no C12 C3 H6 58.4 . . . no C12 C3 H7 157.2 . . . no C12 C3 H8 166.0 . . . no C12 C3 H9 15.0 . . . no C12 C3 H10 15.7 . . . no C12 C3 H10 95.5 . . . no C12 C3 H11 21.6 . . . no H1 C3 H5 48.5 . . . no H1 C3 H6 89.7 . . . no H1 C3 H6 81.1 . . . no H1 C3 H7 68.4 . . . no H1 C3 H8 97.0 . . . no H1 C3 H9 95.0 . . . no H1 C3 H10 94.7 . . . no H1 C3 H10 104.2 . . . no H1 C3 H11 68.5 . . . no H5 C3 H6 100.2 3_656 3_656 3_656 no H5 C3 H6 122.6 3_656 3_656 3_656 no H5 C3 H7 68.9 3_656 3_656 3_656 no H5 C3 H8 84.1 3_656 3_656 3_656 no H5 C3 H9 105.5 3_656 3_656 3_656 no H5 C3 H10 83.5 3_656 3_656 3_656 no H5 C3 H10 55.9 3_656 3_656 3_656 no H5 C3 H11 77.7 3_656 3_656 3_656 no H6 C3 H6 105.8 . . . no H6 C3 H7 31.3 . . . no H6 C3 H8 29.0 . . . no H6 C3 H9 149.5 . . . no H6 C3 H10 175.5 . . . no H6 C3 H10 100.0 . . . no H6 C3 H11 153.0 . . . no H6 C3 H7 121.9 2_656 2_656 2_656 no H6 C3 H8 134.6 2_656 2_656 2_656 no H6 C3 H9 45.9 2_656 2_656 2_656 no H6 C3 H10 74.0 2_656 2_656 2_656 no H6 C3 H10 153.7 2_656 2_656 2_656 no H6 C3 H11 56.7 2_656 2_656 2_656 no H7 C3 H8 28.9 . . . no H7 C3 H9 162.2 . . . no H7 C3 H10 152.4 . . . no H7 C3 H10 83.4 . . . no H7 C3 H11 136.3 . . . no H8 C3 H9 167.8 . . . no H8 C3 H10 150.5 . . . no H8 C3 H10 71.0 . . . no H8 C3 H11 161.5 . . . no H9 C3 H10 29.1 . . . no H9 C3 H10 107.9 . . . no H9 C3 H11 29.8 . . . no H10 C3 H10 79.9 . . . no H10 C3 H11 30.2 . . . no H10 C3 H11 100.7 3_656 3_656 3_656 no N1 C4 N2 59.1(1) . . . ? N1 C4 C1 29.37(12) . . . ? N1 C4 C2 87.3(2) . . . ? N1 C4 C3 118.2(3) . . . ? N1 C4 C5 31.17(12) . . . ? N1 C4 C6 43.66(13) . . . ? N1 C4 C10 41.7(1) . . . ? N1 C4 C12 119.1(3) . . . ? N1 C4 H1 142.4 . . . no N1 C4 H2 50.1 . . . no N1 C4 H5 46.8 . . . no N1 C4 H6 112.2 . . . no N1 C4 H9 103.1 . . . no N1 C4 H10 104.5 . . . no N1 C4 H11 145.2 . . . no N2 C4 C1 29.69(8) . . . ? N2 C4 C2 28.22(8) . . . ? N2 C4 C3 59.2(2) . . . ? N2 C4 C5 90.15(11) . . . ? N2 C4 C6 95.46(10) . . . ? N2 C4 C10 96.79(10) . . . ? N2 C4 C12 176.9(2) . . . ? N2 C4 H1 83.4 . . . no N2 C4 H2 90.2 . . . no N2 C4 H5 92.6 . . . no N2 C4 H6 112.0 . . . no N2 C4 H9 154.4 . . . no N2 C4 H10 150.4 . . . no N2 C4 H11 155.7 . . . no C1 C4 C2 57.90(11) . . . ? C1 C4 C3 88.8(2) . . . ? C1 C4 C5 60.48(10) . . . ? C1 C4 C6 68.66(10) . . . ? C1 C4 C10 68.69(10) . . . ? C1 C4 C12 148.4(2) . . . ? C1 C4 H1 113.0 . . . no C1 C4 H2 68.4 . . . no C1 C4 H5 68.3 . . . no C1 C4 H6 115.6 . . . no C1 C4 H9 130.2 . . . no C1 C4 H10 130.0 . . . no C1 C4 H11 174.6 . . . no C2 C4 C3 30.9(2) . . . ? C2 C4 C5 118.3(1) . . . ? C2 C4 C6 120.23(13) . . . ? C2 C4 C10 123.63(12) . . . ? C2 C4 C12 153.6(2) . . . ? C2 C4 H1 55.1 . . . no C2 C4 H2 110.4 . . . no C2 C4 H5 115.9 . . . no C2 C4 H6 102.5 . . . no C2 C4 H9 157.1 . . . no C2 C4 H10 151.7 . . . no C2 C4 H11 127.5 . . . no C3 C4 C5 149.1(2) . . . ? C3 C4 C6 144.4(2) . . . ? C3 C4 C10 151.1(2) . . . ? C3 C4 C12 122.7(3) . . . ? C3 C4 H1 24.2 . . . no C3 C4 H2 129.2 . . . no C3 C4 H5 138.0 . . . no C3 C4 H6 89.3 . . . no C3 C4 H9 133.9 . . . no C3 C4 H10 130.7 . . . no C3 C4 H11 96.6 . . . no C5 C4 C6 23.46(9) . . . ? C5 C4 C10 21.79(9) . . . ? C5 C4 C12 88.1(2) . . . ? C5 C4 H1 172.5 . . . no C5 C4 H2 39.1 . . . no C5 C4 H5 36.7 . . . no C5 C4 H6 100.3 . . . no C5 C4 H9 73.0 . . . no C5 C4 H10 77.7 . . . no C5 C4 H11 114.2 . . . no C6 C4 C10 43.45(8) . . . ? C6 C4 C12 84.0(2) . . . ? C6 C4 H1 153.5 . . . no C6 C4 H2 17.0 . . . no C6 C4 H5 59.4 . . . no C6 C4 H6 77.1 . . . no C6 C4 H9 61.6 . . . no C6 C4 H10 84.0 . . . no C6 C4 H11 106.8 . . . no C10 C4 C12 80.7(2) . . . ? C10 C4 H1 163.0 . . . no C10 C4 H2 60.1 . . . no C10 C4 H5 16.3 . . . no C10 C4 H6 116.3 . . . no C10 C4 H9 74.7 . . . no C10 C4 H10 62.8 . . . no C10 C4 H11 106.0 . . . no C12 C4 H1 98.5 . . . no C12 C4 H2 90.1 . . . no C12 C4 H5 84.5 . . . no C12 C4 H6 70.9 . . . no C12 C4 H9 26.5 . . . no C12 C4 H10 26.5 . . . no C12 C4 H11 26.2 . . . no H1 C4 H2 136.8 . . . no H1 C4 H5 147.0 . . . no H1 C4 H6 78.9 . . . no H1 C4 H9 111.8 . . . no H1 C4 H10 109.8 . . . no H1 C4 H11 72.4 . . . no H2 C4 H5 75.7 . . . no H2 C4 H6 64.2 . . . no H2 C4 H9 64.5 . . . no H2 C4 H10 96.5 . . . no H2 C4 H11 108.3 . . . no H5 C4 H6 132.0 . . . no H5 C4 H9 85.2 . . . no H5 C4 H10 61.7 . . . no H5 C4 H11 106.9 . . . no H6 C4 H9 54.8 2_656 2_656 2_656 no H6 C4 H10 96.8 2_656 2_656 2_656 no H6 C4 H11 65.3 2_656 2_656 2_656 no H9 C4 H10 45.3 . . . no H9 C4 H11 45.3 . . . no H10 C4 H11 45.3 . . . no O1 C5 N1 57.19(12) . . . ? O1 C5 C1 26.82(7) . . . ? O1 C5 C4 86.32(11) . . . ? O1 C5 C6 105.7(2) . . . ? O1 C5 C7 120.06(13) . . . ? O1 C5 C8 125.88(12) . . . ? O1 C5 C9 120.39(13) . . . ? O1 C5 C10 106.1(2) . . . ? O1 C5 C12 118.05(12) . . . ? O1 C5 H2 92.3 . . . no O1 C5 H4 117.4 . . . no O1 C5 H5 92.6 . . . no O1 C5 H9 129.9 . . . no O1 C5 H10 124.3 . . . no N1 C5 C1 30.41(11) . . . ? N1 C5 C4 29.15(12) . . . ? N1 C5 C6 117.3(3) . . . ? N1 C5 C7 148.1(2) . . . ? N1 C5 C8 176.6(2) . . . ? N1 C5 C9 151.2(2) . . . ? N1 C5 C10 120.1(3) . . . ? N1 C5 C12 60.88(13) . . . ? N1 C5 H2 93.7 . . . no N1 C5 H4 143.0 . . . no N1 C5 H5 96.5 . . . no N1 C5 H9 74.5 . . . no N1 C5 H10 70.6 . . . no C1 C5 C4 59.51(10) . . . ? C1 C5 C6 113.1(2) . . . ? C1 C5 C7 138.3(2) . . . ? C1 C5 C8 152.6(1) . . . ? C1 C5 C9 141.6(2) . . . ? C1 C5 C10 116.9(2) . . . ? C1 C5 C12 91.29(12) . . . ? C1 C5 H2 92.3 . . . no C1 C5 H4 135.8 . . . no C1 C5 H5 96.1 . . . no C1 C5 H9 103.8 . . . no C1 C5 H10 99.7 . . . no C4 C5 C6 111.8(2) . . . ? C4 C5 C7 135.0(2) . . . ? C4 C5 C8 147.69(13) . . . ? C4 C5 C9 139.2(2) . . . ? C4 C5 C10 116.8(2) . . . ? C4 C5 C12 31.84(9) . . . ? C4 C5 H2 92.0 . . . no C4 C5 H4 133.9 . . . no C4 C5 H5 97.3 . . . no C4 C5 H9 46.1 . . . no C4 C5 H10 44.4 . . . no C6 C5 C7 30.9(1) . . . ? C6 C5 C8 61.2(2) . . . ? C6 C5 C9 91.3(2) . . . ? C6 C5 C10 122.6(3) . . . ? C6 C5 C12 102.9(2) . . . ? C6 C5 H2 23.7 . . . no C6 C5 H4 99.6 . . . no C6 C5 H5 146.2 . . . no C6 C5 H9 83.9 . . . no C6 C5 H10 114.8 . . . no C7 C5 C8 30.36(10) . . . ? C7 C5 C9 60.42(13) . . . ? C7 C5 C10 91.7(2) . . . ? C7 C5 C12 112.57(13) . . . ? C7 C5 H2 54.5 . . . no C7 C5 H4 68.7 . . . no C7 C5 H5 115.3 . . . no C7 C5 H9 93.4 . . . no C7 C5 H10 114.2 . . . no C8 C5 C9 30.06(10) . . . ? C8 C5 C10 61.3(2) . . . ? C8 C5 C12 116.07(12) . . . ? C8 C5 H2 84.9 . . . no C8 C5 H4 38.4 . . . no C8 C5 H5 84.9 . . . no C8 C5 H9 102.2 . . . no C8 C5 H10 106.9 . . . no C9 C5 C10 31.3(2) . . . ? C9 C5 C12 112.5(1) . . . ? C9 C5 H2 115.0 . . . no C9 C5 H4 8.3 . . . no C9 C5 H5 54.9 . . . no C9 C5 H9 108.1 . . . no C9 C5 H10 95.8 . . . no C10 C5 C12 102.5(2) . . . ? C10 C5 H2 146.2 . . . no C10 C5 H4 23.0 . . . no C10 C5 H5 23.6 . . . no C10 C5 H9 109.1 . . . no C10 C5 H10 83.0 . . . no C12 C5 H2 92.9 . . . no C12 C5 H4 110.2 . . . no C12 C5 H5 92.7 . . . no C12 C5 H9 19.8 . . . no C12 C5 H10 19.5 . . . no H2 C5 H4 123.3 . . . no H2 C5 H5 169.8 . . . no H2 C5 H9 77.3 . . . no H2 C5 H10 110.0 . . . no H4 C5 H5 46.6 . . . no H4 C5 H9 108.7 . . . no H4 C5 H10 92.3 . . . no H5 C5 H9 106.2 . . . no H5 C5 H10 74.4 . . . no H9 C5 H10 32.7 . . . no O1 C6 O2 138.69(11) . . . ? O1 C6 N1 42.68(7) . . . ? O1 C6 N2 80.28(8) . . . ? O1 C6 C1 21.23(6) . . . ? O1 C6 C4 64.83(8) . . . ? O1 C6 C5 50.9(1) . . . ? O1 C6 C7 132.1(2) . . . ? O1 C6 C8 113.77(13) . . . ? O1 C6 C9 91.54(11) . . . ? O1 C6 C10 68.95(10) . . . ? O1 C6 C12 88.99(9) . . . ? O1 C6 C13 133.62(13) . . . ? O1 C6 H2 87.9 . . . no O1 C6 H3 119.7 . . . no O1 C6 H5 62.9 . . . no O1 C6 H9 102.7 . . . no O1 C6 H13 142.9 . . . no O1 C6 H14 114.3 . . . no O2 C6 N1 177.9(1) . . . ? O2 C6 N2 103.58(12) . . . ? O2 C6 C1 158.40(12) . . . ? O2 C6 C4 156.12(12) . . . ? O2 C6 C5 146.2(2) . . . ? O2 C6 C7 27.9(2) . . . ? O2 C6 C8 57.71(12) . . . ? O2 C6 C9 87.45(12) . . . ? O2 C6 C10 117.6(1) . . . ? O2 C6 C12 132.20(12) . . . ? O2 C6 C13 30.20(9) . . . ? O2 C6 H2 93.0 . . . no O2 C6 H3 49.4 . . . no O2 C6 H5 126.0 . . . no O2 C6 H9 118.6 . . . no O2 C6 H13 42.3 . . . no O2 C6 H14 45.0 . . . no N1 C6 N2 77.99(9) . . . ? N1 C6 C1 23.34(7) . . . ? N1 C6 C4 22.97(7) . . . ? N1 C6 C5 32.2(1) . . . ? N1 C6 C7 150.5(2) . . . ? N1 C6 C8 120.7(2) . . . ? N1 C6 C9 90.99(13) . . . ? N1 C6 C10 60.84(11) . . . ? N1 C6 C12 46.34(8) . . . ? N1 C6 C13 151.2(2) . . . ? N1 C6 H2 88.6 . . . no N1 C6 H3 129.0 . . . no N1 C6 H5 52.5 . . . no N1 C6 H9 60.1 . . . no N1 C6 H13 138.2 . . . no N1 C6 H14 136.9 . . . no N2 C6 C1 71.82(8) 2_656 2_656 2_656 ? N2 C6 C4 72.52(9) 2_656 2_656 2_656 ? N2 C6 C5 110.2(2) 2_656 2_656 2_656 ? N2 C6 C7 131.5(2) 2_656 2_656 2_656 ? N2 C6 C8 161.3(2) 2_656 2_656 2_656 ? N2 C6 C9 168.98(13) 2_656 2_656 2_656 ? N2 C6 C10 138.80(13) 2_656 2_656 2_656 ? N2 C6 C12 84.32(9) 2_656 2_656 2_656 ? N2 C6 C13 73.56(12) 2_656 2_656 2_656 ? N2 C6 H2 10.6 2_656 2_656 2_656 no N2 C6 H3 153.0 2_656 2_656 2_656 no N2 C6 H5 130.4 2_656 2_656 2_656 no N2 C6 H9 82.0 2_656 2_656 2_656 no N2 C6 H13 67.7 2_656 2_656 2_656 no N2 C6 H14 60.3 2_656 2_656 2_656 no C1 C6 C4 44.08(7) . . . ? C1 C6 C5 43.9(1) . . . ? C1 C6 C7 150.7(2) . . . ? C1 C6 C8 125.6(1) . . . ? C1 C6 C9 97.95(12) . . . ? C1 C6 C10 69.64(11) . . . ? C1 C6 C12 69.12(9) . . . ? C1 C6 C13 140.8(1) . . . ? C1 C6 H2 81.5 . . . no C1 C6 H3 133.2 . . . no C1 C6 H5 61.8 . . . no C1 C6 H9 82.2 . . . no C1 C6 H13 139.5 . . . no C1 C6 H14 121.7 . . . no C4 C6 C5 44.8(2) . . . ? C4 C6 C7 147.5(2) . . . ? C4 C6 C8 123.9(2) . . . ? C4 C6 C9 97.37(12) . . . ? C4 C6 C10 69.93(11) . . . ? C4 C6 C12 25.76(7) . . . ? C4 C6 C13 136.4(1) . . . ? C4 C6 H2 82.4 . . . no C4 C6 H3 130.9 . . . no C4 C6 H5 62.5 . . . no C4 C6 H9 38.1 . . . no C4 C6 H13 118.9 . . . no C4 C6 H14 131.4 . . . no C5 C6 C7 118.3(3) . . . ? C5 C6 C8 88.5(2) . . . ? C5 C6 C9 58.8(2) . . . ? C5 C6 C10 28.6(1) . . . ? C5 C6 C12 53.8(2) . . . ? C5 C6 C13 175.2(2) . . . ? C5 C6 H2 120.8 . . . no C5 C6 H3 96.8 . . . no C5 C6 H5 20.2 . . . no C5 C6 H9 67.6 . . . no C5 C6 H13 158.7 . . . no C5 C6 H14 165.1 . . . no C7 C6 C8 29.8(2) . . . ? C7 C6 C9 59.6(2) . . . ? C7 C6 C10 89.7(2) . . . ? C7 C6 C12 123.6(2) . . . ? C7 C6 C13 57.9(2) . . . ? C7 C6 H2 120.9 . . . no C7 C6 H3 21.5 . . . no C7 C6 H5 98.1 . . . no C7 C6 H9 115.0 . . . no C7 C6 H13 66.9 . . . no C7 C6 H14 72.3 . . . no C8 C6 C9 29.74(10) . . . ? C8 C6 C10 59.92(13) . . . ? C8 C6 C12 107.36(13) . . . ? C8 C6 C13 87.7(1) . . . ? C8 C6 H2 150.7 . . . no C8 C6 H3 8.3 . . . no C8 C6 H5 68.3 . . . no C8 C6 H9 105.5 . . . no C8 C6 H13 94.7 . . . no C8 C6 H14 101.5 . . . no C9 C6 C10 30.18(10) . . . ? C9 C6 C12 88.19(12) . . . ? C9 C6 C13 117.4(2) . . . ? C9 C6 H2 179.5 . . . no C9 C6 H3 38.1 . . . no C9 C6 H5 38.6 . . . no C9 C6 H9 92.7 . . . no C9 C6 H13 122.4 . . . no C9 C6 H14 130.4 . . . no C10 C6 C12 68.88(11) . . . ? C10 C6 C13 147.6(2) . . . ? C10 C6 H2 149.4 . . . no C10 C6 H3 68.2 . . . no C10 C6 H5 8.4 . . . no C10 C6 H9 78.9 . . . no C10 C6 H13 148.1 . . . no C10 C6 H14 158.4 . . . no C12 C6 C13 124.72(13) . . . ? C12 C6 H2 91.8 . . . no C12 C6 H3 112.2 . . . no C12 C6 H5 64.3 . . . no C12 C6 H9 14.6 . . . no C12 C6 H13 105.4 . . . no C12 C6 H14 131.0 . . . no C13 C6 H2 63.0 . . . no C13 C6 H3 79.4 . . . no C13 C6 H5 155.9 . . . no C13 C6 H9 110.6 . . . no C13 C6 H13 19.3 . . . no C13 C6 H14 19.7 . . . no H2 C6 H3 142.4 . . . no H2 C6 H5 141.0 . . . no H2 C6 H9 87.4 . . . no H2 C6 H13 58.2 . . . no H2 C6 H14 49.9 . . . no H3 C6 H5 76.6 . . . no H3 C6 H9 108.4 . . . no H3 C6 H13 86.8 . . . no H3 C6 H14 93.4 . . . no H5 C6 H9 75.6 . . . no H5 C6 H13 154.1 . . . no H5 C6 H14 164.6 . . . no H9 C6 H13 91.3 . . . no H9 C6 H14 119.1 . . . no H13 C6 H14 32.6 . . . no O2 C7 C5 154.4(2) . . . ? O2 C7 C6 123.6(3) . . . ? O2 C7 C8 115.9(3) . . . ? O2 C7 C9 145.9(2) . . . ? O2 C7 C10 175.6(2) . . . ? O2 C7 C13 31.4(2) . . . ? O2 C7 H2 100.1 . . . no O2 C7 H3 92.3 . . . no O2 C7 H4 137.3 . . . no O2 C7 H11 110.8 . . . no O2 C7 H12 20.3 . . . no O2 C7 H13 45.7 . . . no O2 C7 H14 47.7 . . . no C5 C7 C6 30.8(2) . . . ? C5 C7 C8 89.6(2) . . . ? C5 C7 C9 59.64(13) . . . ? C5 C7 C10 29.57(9) . . . ? C5 C7 C13 123.3(2) . . . ? C5 C7 H2 54.4 . . . no C5 C7 H3 113.3 . . . no C5 C7 H4 68.2 . . . no C5 C7 H11 79.2 . . . no C5 C7 H12 134.2 . . . no C5 C7 H13 112.4 . . . no C5 C7 H14 107.1 . . . no C6 C7 C8 120.4(3) . . . ? C6 C7 C9 90.4(2) . . . ? C6 C7 C10 60.3(2) . . . ? C6 C7 C13 92.5(2) . . . ? C6 C7 H2 23.6 . . . no C6 C7 H3 144.1 . . . no C6 C7 H4 99.0 . . . no C6 C7 H11 94.7 . . . no C6 C7 H12 103.4 . . . no C6 C7 H13 84.2 . . . no C6 C7 H14 76.9 . . . no C8 C7 C9 30.0(2) . . . ? C8 C7 C10 60.0(2) . . . ? C8 C7 C13 146.9(2) . . . ? C8 C7 H2 144.0 . . . no C8 C7 H3 23.7 . . . no C8 C7 H4 21.4 . . . no C8 C7 H11 61.2 . . . no C8 C7 H12 136.2 . . . no C8 C7 H13 147.6 . . . no C8 C7 H14 159.5 . . . no C9 C7 C10 30.08(10) . . . ? C9 C7 C13 175.9(2) . . . ? C9 C7 H2 114.0 . . . no C9 C7 H3 53.7 . . . no C9 C7 H4 8.5 . . . no C9 C7 H11 59.0 . . . no C9 C7 H12 166.1 . . . no C9 C7 H13 157.2 . . . no C9 C7 H14 162.5 . . . no C10 C7 C13 152.8(2) . . . ? C10 C7 H2 83.9 . . . no C10 C7 H3 83.7 . . . no C10 C7 H4 38.6 . . . no C10 C7 H11 66.1 . . . no C10 C7 H12 163.8 . . . no C10 C7 H13 138.6 . . . no C10 C7 H14 135.7 . . . no C13 C7 H2 69.0 . . . no C13 C7 H3 123.3 . . . no C13 C7 H4 168.2 . . . no C13 C7 H11 123.4 . . . no C13 C7 H12 11.2 . . . no C13 C7 H13 21.1 . . . no C13 C7 H14 21.6 . . . no H2 C7 H3 167.7 . . . no H2 C7 H4 122.6 . . . no H2 C7 H11 106.2 . . . no H2 C7 H12 79.8 . . . no H2 C7 H13 62.6 . . . no H2 C7 H14 53.9 . . . no H3 C7 H4 45.1 . . . no H3 C7 H11 69.0 . . . no H3 C7 H12 112.5 . . . no H3 C7 H13 128.2 . . . no H3 C7 H14 138.1 . . . no H4 C7 H11 58.6 . . . no H4 C7 H12 157.6 . . . no H4 C7 H13 157.8 . . . no H4 C7 H14 167.3 . . . no H11 C7 H12 118.7 1_565 1_565 1_565 no H11 C7 H13 143.4 1_565 1_565 1_565 no H11 C7 H14 109.4 1_565 1_565 1_565 no H12 C7 H13 29.3 . . . no H12 C7 H14 29.1 . . . no H13 C7 H14 34.7 . . . no O2 C8 O2 87.26(12) . . . ? O2 C8 C5 91.72(13) . . . ? O2 C8 C6 61.49(12) . . . ? O2 C8 C7 31.7(2) . . . ? O2 C8 C9 151.4(2) . . . ? O2 C8 C10 121.7(2) . . . ? O2 C8 H2 53.3 . . . no O2 C8 H3 88.8 . . . no O2 C8 H4 175.5 . . . no O2 C8 H5 130.0 . . . no O2 C8 H11 97.9 . . . no O2 C8 H13 104.2 . . . no O2 C8 C5 149.20(11) 7_566 7_566 7_566 ? O2 C8 C6 137.2(2) 7_566 7_566 7_566 ? O2 C8 C7 114.6(2) 7_566 7_566 7_566 ? O2 C8 C9 116.0(2) 7_566 7_566 7_566 ? O2 C8 C10 138.3(1) 7_566 7_566 7_566 ? O2 C8 H2 131.5 7_566 7_566 7_566 no O2 C8 H3 32.0 7_566 7_566 7_566 no O2 C8 H4 95.7 7_566 7_566 7_566 no O2 C8 H5 132.6 7_566 7_566 7_566 no O2 C8 H11 68.7 7_566 7_566 7_566 no O2 C8 H13 121.9 7_566 7_566 7_566 no C5 C8 C6 30.24(9) . . . ? C5 C8 C7 60.0(2) . . . ? C5 C8 C9 59.7(2) . . . ? C5 C8 C10 29.99(9) . . . ? C5 C8 H2 38.4 . . . no C5 C8 H3 178.7 . . . no C5 C8 H4 84.0 . . . no C5 C8 H5 38.3 . . . no C5 C8 H11 81.0 . . . no C5 C8 H13 88.2 . . . no C6 C8 C7 29.8(2) . . . ? C6 C8 C9 90.0(2) . . . ? C6 C8 C10 60.22(12) . . . ? C6 C8 H2 8.2 . . . no C6 C8 H3 150.2 . . . no C6 C8 H4 114.2 . . . no C6 C8 H5 68.5 . . . no C6 C8 H11 86.3 . . . no C6 C8 H13 95.3 . . . no C7 C8 C9 119.8(3) . . . ? C7 C8 C10 90.0(2) . . . ? C7 C8 H2 21.6 . . . no C7 C8 H3 120.4 . . . no C7 C8 H4 144.0 . . . no C7 C8 H5 98.3 . . . no C7 C8 H11 92.8 . . . no C7 C8 H13 100.7 . . . no C9 C8 C10 29.8(2) . . . ? C9 C8 H2 98.2 . . . no C9 C8 H3 119.8 . . . no C9 C8 H4 24.2 . . . no C9 C8 H5 21.5 . . . no C9 C8 H11 77.4 . . . no C9 C8 H13 78.3 . . . no C10 C8 H2 68.4 . . . no C10 C8 H3 149.5 . . . no C10 C8 H4 54.0 . . . no C10 C8 H5 8.3 . . . no C10 C8 H11 77.4 . . . no C10 C8 H13 82.2 . . . no H2 C8 H3 142.0 . . . no H2 C8 H4 122.4 . . . no H2 C8 H5 76.7 . . . no H2 C8 H11 88.1 . . . no H2 C8 H13 97.0 . . . no H3 C8 H4 95.6 . . . no H3 C8 H5 141.3 . . . no H3 C8 H11 100.2 . . . no H3 C8 H13 90.5 . . . no H4 C8 H5 45.7 . . . no H4 C8 H11 80.1 . . . no H4 C8 H13 77.1 . . . no H5 C8 H11 76.9 . . . no H5 C8 H13 81.0 . . . no H11 C8 H13 155.6 1_565 1_565 1_565 no O1 C9 C5 103.4(1) 3_666 3_666 3_666 ? O1 C9 C6 132.26(13) 3_666 3_666 3_666 ? O1 C9 C7 159.42(13) 3_666 3_666 3_666 ? O1 C9 C8 161.6(2) 3_666 3_666 3_666 ? O1 C9 C10 73.4(2) 3_666 3_666 3_666 ? O1 C9 H3 140.6 3_666 3_666 3_666 no O1 C9 H4 48.2 3_666 3_666 3_666 no O1 C9 H5 50.6 3_666 3_666 3_666 no O1 C9 H11 93.9 3_666 3_666 3_666 no O1 C9 H13 112.9 3_666 3_666 3_666 no C5 C9 C6 29.91(9) . . . ? C5 C9 C7 59.93(12) . . . ? C5 C9 C8 90.2(2) . . . ? C5 C9 C10 30.7(2) . . . ? C5 C9 H3 114.2 . . . no C5 C9 H4 150.6 . . . no C5 C9 H5 54.1 . . . no C5 C9 H11 87.0 . . . no C5 C9 H13 94.8 . . . no C6 C9 C7 30.02(9) . . . ? C6 C9 C8 60.3(2) . . . ? C6 C9 C10 60.6(2) . . . ? C6 C9 H3 84.3 . . . no C6 C9 H4 179.5 . . . no C6 C9 H5 84.0 . . . no C6 C9 H11 79.0 . . . no C6 C9 H13 88.5 . . . no C7 C9 C8 30.3(2) . . . ? C7 C9 C10 90.7(2) . . . ? C7 C9 H3 54.3 . . . no C7 C9 H4 149.5 . . . no C7 C9 H5 114.1 . . . no C7 C9 H11 74.3 . . . no C7 C9 H13 82.2 . . . no C8 C9 C10 120.9(3) . . . ? C8 C9 H3 24.1 . . . no C8 C9 H4 119.2 . . . no C8 C9 H5 144.3 . . . no C8 C9 H11 74.2 . . . no C8 C9 H13 77.7 . . . no C10 C9 H3 145.0 . . . no C10 C9 H4 119.8 . . . no C10 C9 H5 23.4 . . . no C10 C9 H11 95.3 . . . no C10 C9 H13 100.5 . . . no H3 C9 H4 95.2 . . . no H3 C9 H5 168.4 . . . no H3 C9 H11 77.4 . . . no H3 C9 H13 76.2 . . . no H4 C9 H5 96.4 . . . no H4 C9 H11 100.9 . . . no H4 C9 H13 91.3 . . . no H5 C9 H11 100.7 . . . no H5 C9 H13 103.1 . . . no H11 C9 H13 151.8 1_565 1_565 1_565 no O1 C10 O1 107.20(9) . . . ? O1 C10 N1 42.66(7) . . . ? O1 C10 C1 21.10(6) . . . ? O1 C10 C4 64.03(8) . . . ? O1 C10 C5 50.8(1) . . . ? O1 C10 C6 68.89(10) . . . ? O1 C10 C7 91.32(11) . . . ? O1 C10 C8 113.68(13) . . . ? O1 C10 C9 131.7(2) . . . ? O1 C10 C12 89.20(9) . . . ? O1 C10 H1 102.9 . . . no O1 C10 H2 62.8 . . . no O1 C10 H3 119.7 . . . no O1 C10 H4 139.3 . . . no O1 C10 H5 88.0 . . . no O1 C10 H5 45.8 . . . no O1 C10 H9 92.7 . . . no O1 C10 H10 100.7 . . . no O1 C10 H11 73.4 . . . no O1 C10 N1 128.13(12) 3_666 3_666 3_666 ? O1 C10 C1 114.84(10) 3_666 3_666 3_666 ? O1 C10 C4 126.27(11) 3_666 3_666 3_666 ? O1 C10 C5 156.2(2) 3_666 3_666 3_666 ? O1 C10 C6 164.41(13) 3_666 3_666 3_666 ? O1 C10 C7 139.78(13) 3_666 3_666 3_666 ? O1 C10 C8 111.1(1) 3_666 3_666 3_666 ? O1 C10 C9 82.6(2) 3_666 3_666 3_666 ? O1 C10 C12 126.04(11) 3_666 3_666 3_666 ? O1 C10 H1 43.3 3_666 3_666 3_666 no O1 C10 H2 166.8 3_666 3_666 3_666 no O1 C10 H3 103.0 3_666 3_666 3_666 no O1 C10 H4 59.5 3_666 3_666 3_666 no O1 C10 H5 40.2 3_666 3_666 3_666 no O1 C10 H5 62.6 3_666 3_666 3_666 no O1 C10 H9 138.9 3_666 3_666 3_666 no O1 C10 H10 111.9 3_666 3_666 3_666 no O1 C10 H11 88.4 3_666 3_666 3_666 no N1 C10 C1 22.57(7) . . . ? N1 C10 C4 21.82(7) . . . ? N1 C10 C5 30.9(1) . . . ? N1 C10 C6 59.76(11) . . . ? N1 C10 C7 89.66(13) . . . ? N1 C10 C8 119.6(2) . . . ? N1 C10 C9 148.8(3) . . . ? N1 C10 C12 46.54(8) . . . ? N1 C10 H1 95.1 . . . no N1 C10 H2 51.2 . . . no N1 C10 H3 128.0 . . . no N1 C10 H4 172.4 . . . no N1 C10 H5 90.1 . . . no N1 C10 H5 82.3 . . . no N1 C10 H9 51.8 . . . no N1 C10 H10 58.9 . . . no N1 C10 H11 110.3 . . . no C1 C10 C4 43.18(8) . . . ? C1 C10 C5 41.4(2) . . . ? C1 C10 C6 67.21(11) . . . ? C1 C10 C7 95.33(12) . . . ? C1 C10 C8 123.3(1) . . . ? C1 C10 C9 148.6(2) . . . ? C1 C10 C12 68.66(9) . . . ? C1 C10 H1 95.0 . . . no C1 C10 H2 59.3 . . . no C1 C10 H3 131.1 . . . no C1 C10 H4 160.4 . . . no C1 C10 H5 84.2 . . . no C1 C10 H5 60.5 . . . no C1 C10 H9 74.2 . . . no C1 C10 H10 79.6 . . . no C1 C10 H11 93.6 . . . no C4 C10 C5 41.4(2) . . . ? C4 C10 C6 66.62(10) . . . ? C4 C10 C7 93.89(12) . . . ? C4 C10 C8 120.9(1) . . . ? C4 C10 C9 145.1(2) . . . ? C4 C10 C12 25.66(7) . . . ? C4 C10 H1 85.0 . . . no C4 C10 H2 59.0 . . . no C4 C10 H3 128.2 . . . no C4 C10 H4 156.3 . . . no C4 C10 H5 86.2 . . . no C4 C10 H5 99.0 . . . no C4 C10 H9 35.1 . . . no C4 C10 H10 37.1 . . . no C4 C10 H11 130.8 . . . no C5 C10 C6 28.8(1) . . . ? C5 C10 C7 58.8(2) . . . ? C5 C10 C8 88.7(2) . . . ? C5 C10 C9 118.0(3) . . . ? C5 C10 C12 54.3(2) . . . ? C5 C10 H1 125.1 . . . no C5 C10 H2 20.3 . . . no C5 C10 H3 97.2 . . . no C5 C10 H4 141.8 . . . no C5 C10 H5 121.0 . . . no C5 C10 H5 96.5 . . . no C5 C10 H9 48.4 . . . no C5 C10 H10 69.8 . . . no C5 C10 H11 92.3 . . . no C6 C10 C7 29.92(9) . . . ? C6 C10 C8 59.86(12) . . . ? C6 C10 C9 89.2(2) . . . ? C6 C10 C12 69.49(11) . . . ? C6 C10 H1 151.4 . . . no C6 C10 H2 8.5 . . . no C6 C10 H3 68.3 . . . no C6 C10 H4 113.0 . . . no C6 C10 H5 149.8 . . . no C6 C10 H5 109.4 . . . no C6 C10 H9 56.6 . . . no C6 C10 H10 83.6 . . . no C6 C10 H11 76.1 . . . no C7 C10 C8 29.94(9) . . . ? C7 C10 C9 59.3(2) . . . ? C7 C10 C12 88.53(11) . . . ? C7 C10 H1 163.5 . . . no C7 C10 H2 38.5 . . . no C7 C10 H3 38.4 . . . no C7 C10 H4 83.1 . . . no C7 C10 H5 179.1 . . . no C7 C10 H5 118.8 . . . no C7 C10 H9 72.7 . . . no C7 C10 H10 98.6 . . . no C7 C10 H11 62.6 . . . no C8 C10 C9 29.3(2) . . . ? C8 C10 C12 107.74(13) . . . ? C8 C10 H1 141.6 . . . no C8 C10 H2 68.4 . . . no C8 C10 H3 8.5 . . . no C8 C10 H4 53.1 . . . no C8 C10 H5 150.3 . . . no C8 C10 H5 120.3 . . . no C8 C10 H9 91.9 . . . no C8 C10 H10 111.7 . . . no C8 C10 H11 56.3 . . . no C9 C10 C12 123.6(2) . . . ? C9 C10 H1 114.2 . . . no C9 C10 H2 97.7 . . . no C9 C10 H3 20.8 . . . no C9 C10 H4 23.8 . . . no C9 C10 H5 121.0 . . . no C9 C10 H5 113.0 . . . no C9 C10 H9 110.7 . . . no C9 C10 H10 119.6 . . . no C9 C10 H11 59.5 . . . no C12 C10 H1 83.4 . . . no C12 C10 H2 64.7 . . . no C12 C10 H3 112.6 . . . no C12 C10 H4 130.6 . . . no C12 C10 H5 91.9 . . . no C12 C10 H5 123.1 . . . no C12 C10 H9 16.2 . . . no C12 C10 H10 15.6 . . . no C12 C10 H11 145.2 . . . no H1 C10 H2 144.0 3_656 3_656 3_656 no H1 C10 H3 133.7 3_656 3_656 3_656 no H1 C10 H4 91.3 3_656 3_656 3_656 no H1 C10 H5 17.3 3_656 3_656 3_656 no H1 C10 H5 77.6 3_656 3_656 3_656 no H1 C10 H9 98.0 3_656 3_656 3_656 no H1 C10 H10 70.7 3_656 3_656 3_656 no H1 C10 H11 129.3 3_656 3_656 3_656 no H2 C10 H3 76.9 . . . no H2 C10 H4 121.5 . . . no H2 C10 H5 141.3 . . . no H2 C10 H5 105.6 . . . no H2 C10 H9 53.3 . . . no H2 C10 H10 79.5 . . . no H2 C10 H11 80.5 . . . no H3 C10 H4 44.6 . . . no H3 C10 H5 141.8 . . . no H3 C10 H5 119.3 . . . no H3 C10 H9 97.3 . . . no H3 C10 H10 114.4 . . . no H3 C10 H11 56.6 . . . no H4 C10 H5 97.2 . . . no H4 C10 H5 103.1 . . . no H4 C10 H9 123.2 . . . no H4 C10 H10 119.9 . . . no H4 C10 H11 68.3 . . . no H5 C10 H5 60.4 . . . no H5 C10 H9 107.8 . . . no H5 C10 H10 82.0 . . . no H5 C10 H11 116.7 . . . no H5 C10 H9 133.7 3_666 3_666 3_666 no H5 C10 H10 125.9 3_666 3_666 3_666 no H5 C10 H11 64.0 3_666 3_666 3_666 no H9 C10 H10 27.3 . . . no H9 C10 H11 132.3 . . . no H10 C10 H11 159.6 . . . no N2 C11 C2 29.1(1) . . . ? N2 C11 C3 58.27(10) . . . ? N2 C11 H1 79.3 . . . no N2 C11 H3 113.0 . . . no N2 C11 H6 99.8 . . . no N2 C11 H7 136.8 . . . no N2 C11 H8 86.4 . . . no N2 C11 H9 88.0 . . . no N2 C11 H12 81.2 . . . no N2 C11 H14 173.6 . . . no C2 C11 C3 29.2(2) . . . ? C2 C11 H1 50.2 . . . no C2 C11 H3 141.2 . . . no C2 C11 H6 108.0 . . . no C2 C11 H7 109.4 . . . no C2 C11 H8 109.0 . . . no C2 C11 H9 101.9 . . . no C2 C11 H12 93.8 . . . no C2 C11 H14 147.5 . . . no C3 C11 H1 21.0 . . . no C3 C11 H3 166.2 . . . no C3 C11 H6 112.0 . . . no C3 C11 H7 81.3 . . . no C3 C11 H8 129.0 . . . no C3 C11 H9 113.5 . . . no C3 C11 H12 105.4 . . . no C3 C11 H14 118.6 . . . no H1 C11 H3 163.1 . . . no H1 C11 H6 111.2 . . . no H1 C11 H7 61.2 . . . no H1 C11 H8 138.8 . . . no H1 C11 H9 118.5 . . . no H1 C11 H12 111.8 . . . no H1 C11 H14 97.7 . . . no H3 C11 H6 56.9 8 8 8 no H3 C11 H7 109.4 8 8 8 no H3 C11 H8 56.3 8 8 8 no H3 C11 H9 53.4 8 8 8 no H3 C11 H12 82.4 8 8 8 no H3 C11 H14 71.1 8 8 8 no H6 C11 H7 109.7 . . . no H6 C11 H8 109.2 . . . no H6 C11 H9 15.1 . . . no H6 C11 H12 136.4 . . . no H6 C11 H14 86.5 . . . no H7 C11 H8 111.6 . . . no H7 C11 H9 124.6 . . . no H7 C11 H12 97.2 . . . no H7 C11 H14 38.4 . . . no H8 C11 H9 99.2 . . . no H8 C11 H12 27.3 . . . no H8 C11 H14 92.4 . . . no H9 C11 H12 125.4 2_656 2_656 2_656 no H9 C11 H14 98.3 2_656 2_656 2_656 no H12 C11 H14 94.9 5_545 5_545 5_545 no O2 C12 N1 125.0(1) 7_556 7_556 7_556 ? O2 C12 C3 163.9(2) 7_556 7_556 7_556 ? O2 C12 C4 150.9(2) 7_556 7_556 7_556 ? O2 C12 C5 94.60(12) 7_556 7_556 7_556 ? O2 C12 C6 80.99(10) 7_556 7_556 7_556 ? O2 C12 C10 87.92(10) 7_556 7_556 7_556 ? O2 C12 H1 151.4 7_556 7_556 7_556 no O2 C12 H6 88.5 7_556 7_556 7_556 no O2 C12 H9 44.2 7_556 7_556 7_556 no O2 C12 H10 76.8 7_556 7_556 7_556 no O2 C12 H11 93.5 7_556 7_556 7_556 no N1 C12 C3 56.24(10) . . . ? N1 C12 C4 29.07(13) . . . ? N1 C12 C5 31.07(8) . . . ? N1 C12 C6 45.36(8) . . . ? N1 C12 C10 46.19(9) . . . ? N1 C12 H1 77.1 . . . no N1 C12 H6 89.1 . . . no N1 C12 H9 92.6 . . . no N1 C12 H10 94.2 . . . no N1 C12 H11 139.0 . . . no C3 C12 C4 27.2(1) . . . ? C3 C12 C5 87.19(12) . . . ? C3 C12 C6 95.05(12) . . . ? C3 C12 C10 99.54(12) . . . ? C3 C12 H1 20.9 . . . no C3 C12 H6 75.4 . . . no C3 C12 H9 122.5 . . . no C3 C12 H10 119.3 . . . no C3 C12 H11 82.9 . . . no C4 C12 C5 60.0(2) . . . ? C4 C12 C6 70.3(2) . . . ? C4 C12 C10 73.7(2) . . . ? C4 C12 H1 48.0 . . . no C4 C12 H6 80.6 . . . no C4 C12 H9 109.4 . . . no C4 C12 H10 109.4 . . . no C4 C12 H11 110.0 . . . no C5 C12 C6 23.31(8) . . . ? C5 C12 C10 23.26(8) . . . ? C5 C12 H1 108.0 . . . no C5 C12 H6 95.1 . . . no C5 C12 H9 71.5 . . . no C5 C12 H10 80.1 . . . no C5 C12 H11 168.7 . . . no C6 C12 C10 41.63(8) . . . ? C6 C12 H1 113.6 . . . no C6 C12 H6 76.0 . . . no C6 C12 H9 49.3 . . . no C6 C12 H10 95.3 . . . no C6 C12 H11 152.8 . . . no C10 C12 H1 119.6 . . . no C10 C12 H6 117.2 . . . no C10 C12 H9 81.3 . . . no C10 C12 H10 56.9 . . . no C10 C12 H11 165.5 . . . no H1 C12 H6 72.6 . . . no H1 C12 H9 127.0 . . . no H1 C12 H10 123.4 . . . no H1 C12 H11 62.0 . . . no H6 C12 H9 55.2 2_656 2_656 2_656 no H6 C12 H10 164.0 2_656 2_656 2_656 no H6 C12 H11 77.2 2_656 2_656 2_656 no H9 C12 H10 109.0 . . . no H9 C12 H11 109.6 . . . no H10 C12 H11 109.4 . . . no O2 C13 C6 59.5(2) . . . ? O2 C13 C7 30.17(13) . . . ? O2 C13 H2 79.1 . . . no O2 C13 H7 89.9 . . . no O2 C13 H8 138.0 . . . no O2 C13 H9 48.7 . . . no O2 C13 H10 71.9 . . . no O2 C13 H12 109.4 . . . no O2 C13 H13 109.1 . . . no O2 C13 H14 109.2 . . . no C6 C13 C7 29.52(9) . . . ? C6 C13 H2 19.7 . . . no C6 C13 H7 81.2 . . . no C6 C13 H8 161.3 . . . no C6 C13 H9 97.3 . . . no C6 C13 H10 122.9 . . . no C6 C13 H12 166.4 . . . no C6 C13 H13 82.6 . . . no C6 C13 H14 69.8 . . . no C7 C13 H2 49.2 . . . no C7 C13 H7 87.1 . . . no C7 C13 H8 166.0 . . . no C7 C13 H9 71.1 . . . no C7 C13 H10 96.8 . . . no C7 C13 H12 139.5 . . . no C7 C13 H13 94.4 . . . no C7 C13 H14 90.9 . . . no H2 C13 H7 77.5 . . . no H2 C13 H8 142.6 . . . no H2 C13 H9 115.0 . . . no H2 C13 H10 139.5 . . . no H2 C13 H12 166.1 . . . no H2 C13 H13 76.5 . . . no H2 C13 H14 56.4 . . . no H7 C13 H8 102.4 2_666 2_666 2_666 no H7 C13 H9 127.7 2_666 2_666 2_666 no H7 C13 H10 128.8 2_666 2_666 2_666 no H7 C13 H12 91.3 2_666 2_666 2_666 no H7 C13 H13 144.0 2_666 2_666 2_666 no H7 C13 H14 34.3 2_666 2_666 2_666 no H8 C13 H9 94.8 5_455 5_455 5_455 no H8 C13 H10 69.2 5_455 5_455 5_455 no H8 C13 H12 31.8 5_455 5_455 5_455 no H8 C13 H13 84.0 5_455 5_455 5_455 no H8 C13 H14 102.8 5_455 5_455 5_455 no H9 C13 H10 25.8 7_556 7_556 7_556 no H9 C13 H12 78.3 7_556 7_556 7_556 no H9 C13 H13 86.1 7_556 7_556 7_556 no H9 C13 H14 157.3 7_556 7_556 7_556 no H10 C13 H12 54.3 7_556 7_556 7_556 no H10 C13 H13 86.8 7_556 7_556 7_556 no H10 C13 H14 161.3 7_556 7_556 7_556 no H12 C13 H13 109.6 . . . no H12 C13 H14 109.9 . . . no H13 C13 H14 109.7 . . . no O1 H1 N1 178.4 1_545 1_545 1_545 no O1 H1 N2 137.7 1_545 1_545 1_545 no O1 H1 C2 125.1 1_545 1_545 1_545 no O1 H1 C3 160.6 1_545 1_545 1_545 no O1 H1 C4 163.6 1_545 1_545 1_545 no O1 H1 C10 65.9 1_545 1_545 1_545 no O1 H1 C11 90.8 1_545 1_545 1_545 no O1 H1 C12 130.2 1_545 1_545 1_545 no O1 H1 H5 63.8 1_545 1_545 1_545 no O1 H1 H6 89.4 1_545 1_545 1_545 no O1 H1 H6 109.1 1_545 1_545 1_545 no O1 H1 H7 71.2 1_545 1_545 1_545 no O1 H1 H8 93.7 1_545 1_545 1_545 no O1 H1 H9 130.7 1_545 1_545 1_545 no O1 H1 H10 129.2 1_545 1_545 1_545 no O1 H1 H11 109.6 1_545 1_545 1_545 no N1 H1 N2 43.5 . . . no N1 H1 C2 56.1 . . . no N1 H1 C3 20.6 . . . no N1 H1 C4 15.1 . . . no N1 H1 C10 113.0 . . . no N1 H1 C11 90.5 . . . no N1 H1 C12 48.6 . . . no N1 H1 H5 115.0 . . . no N1 H1 H6 92.1 . . . no N1 H1 H6 71.3 . . . no N1 H1 H7 109.9 . . . no N1 H1 H8 87.3 . . . no N1 H1 H9 48.4 . . . no N1 H1 H10 49.2 . . . no N1 H1 H11 69.2 . . . no N2 H1 C2 12.7 . . . no N2 H1 C3 22.9 . . . no N2 H1 C4 58.6 . . . no N2 H1 C10 105.6 . . . no N2 H1 C11 47.0 . . . no N2 H1 C12 92.0 . . . no N2 H1 H5 111.4 . . . no N2 H1 H6 51.0 . . . no N2 H1 H6 95.4 . . . no N2 H1 H7 66.7 . . . no N2 H1 H8 44.6 . . . no N2 H1 H9 90.9 . . . no N2 H1 H10 90.6 . . . no N2 H1 H11 112.6 . . . no C2 H1 C3 35.6 . . . no C2 H1 C4 71.3 . . . no C2 H1 C10 101.8 . . . no C2 H1 C11 34.3 . . . no C2 H1 C12 104.7 . . . no C2 H1 H5 108.2 . . . no C2 H1 H6 39.3 . . . no C2 H1 H6 102.1 . . . no C2 H1 H7 54.1 . . . no C2 H1 H8 32.4 . . . no C2 H1 H9 103.2 . . . no C2 H1 H10 102.9 . . . no C2 H1 H11 125.3 . . . no C3 H1 C4 35.7 . . . no C3 H1 C10 110.8 . . . no C3 H1 C11 69.9 . . . no C3 H1 C12 69.1 . . . no C3 H1 H5 114.9 . . . no C3 H1 H6 72.6 . . . no C3 H1 H6 82.5 . . . no C3 H1 H7 89.4 . . . no C3 H1 H8 67.0 . . . no C3 H1 H9 68.5 . . . no C3 H1 H10 68.6 . . . no C3 H1 H11 89.7 . . . no C4 H1 C10 111.9 . . . no C4 H1 C11 105.6 . . . no C4 H1 C12 33.4 . . . no C4 H1 H5 112.0 . . . no C4 H1 H6 106.7 . . . no C4 H1 H6 64.9 . . . no C4 H1 H7 124.9 . . . no C4 H1 H8 102.1 . . . no C4 H1 H9 34.2 . . . no C4 H1 H10 35.2 . . . no C4 H1 H11 54.0 . . . no C10 H1 C11 89.2 3_656 3_656 3_656 no C10 H1 C12 104.0 3_656 3_656 3_656 no C10 H1 H5 6.5 3_656 3_656 3_656 no C10 H1 H6 103.7 3_656 3_656 3_656 no C10 H1 H6 152.9 3_656 3_656 3_656 no C10 H1 H7 76.1 3_656 3_656 3_656 no C10 H1 H8 81.3 3_656 3_656 3_656 no C10 H1 H9 116.9 3_656 3_656 3_656 no C10 H1 H10 91.0 3_656 3_656 3_656 no C10 H1 H11 97.5 3_656 3_656 3_656 no C11 H1 C12 139.0 . . . no C11 H1 H5 95.3 . . . no C11 H1 H6 16.7 . . . no C11 H1 H6 117.9 . . . no C11 H1 H7 20.4 . . . no C11 H1 H8 10.5 . . . no C11 H1 H9 136.5 . . . no C11 H1 H10 135.5 . . . no C11 H1 H11 159.6 . . . no C12 H1 H5 100.5 . . . no C12 H1 H6 138.6 . . . no C12 H1 H6 57.5 . . . no C12 H1 H7 157.3 . . . no C12 H1 H8 134.5 . . . no C12 H1 H9 13.2 . . . no C12 H1 H10 14.0 . . . no C12 H1 H11 20.6 . . . no H5 H1 H6 109.5 3_656 3_656 3_656 no H5 H1 H6 146.5 3_656 3_656 3_656 no H5 H1 H7 81.5 3_656 3_656 3_656 no H5 H1 H8 87.7 3_656 3_656 3_656 no H5 H1 H9 113.0 3_656 3_656 3_656 no H5 H1 H10 88.0 3_656 3_656 3_656 no H5 H1 H11 92.4 3_656 3_656 3_656 no H6 H1 H6 102.8 . . . no H6 H1 H7 28.6 . . . no H6 H1 H8 27.0 . . . no H6 H1 H9 131.1 . . . no H6 H1 H10 141.1 . . . no H6 H1 H11 156.0 . . . no H6 H1 H7 129.0 2_656 2_656 2_656 no H6 H1 H8 125.8 2_656 2_656 2_656 no H6 H1 H9 44.5 2_656 2_656 2_656 no H6 H1 H10 71.5 2_656 2_656 2_656 no H6 H1 H11 57.9 2_656 2_656 2_656 no H7 H1 H8 22.9 . . . no H7 H1 H9 157.0 . . . no H7 H1 H10 148.9 . . . no H7 H1 H11 172.8 . . . no H8 H1 H9 135.4 . . . no H8 H1 H10 128.3 . . . no H8 H1 H11 154.0 . . . no H9 H1 H10 27.1 . . . no H9 H1 H11 25.1 . . . no H10 H1 H11 25.9 . . . no O1 H2 O1 68.2 . . . no O1 H2 O2 124.6 . . . no O1 H2 N1 41.2 . . . no O1 H2 N2 93.1 . . . no O1 H2 C1 20.7 . . . no O1 H2 C1 72.9 . . . no O1 H2 C2 95.6 . . . no O1 H2 C4 63.5 . . . no O1 H2 C5 51.5 . . . no O1 H2 C6 76.1 . . . no O1 H2 C7 103.5 . . . no O1 H2 C8 92.3 . . . no O1 H2 C10 59.8 . . . no O1 H2 C13 142.6 . . . no O1 H2 H6 110.0 . . . no O1 H2 H9 98.1 . . . no O1 H2 H12 140.5 . . . no O1 H2 H13 164.4 . . . no O1 H2 H14 127.0 . . . no O1 H2 O2 112.3 2_656 2_656 2_656 no O1 H2 N1 98.8 2_656 2_656 2_656 no O1 H2 N2 46.6 2_656 2_656 2_656 no O1 H2 C1 75.4 2_656 2_656 2_656 no O1 H2 C1 22.8 2_656 2_656 2_656 no O1 H2 C2 64.5 2_656 2_656 2_656 no O1 H2 C4 107.3 2_656 2_656 2_656 no O1 H2 C5 119.7 2_656 2_656 2_656 no O1 H2 C6 133.6 2_656 2_656 2_656 no O1 H2 C7 129.0 2_656 2_656 2_656 no O1 H2 C8 133.3 2_656 2_656 2_656 no O1 H2 C10 126.3 2_656 2_656 2_656 no O1 H2 C13 93.8 2_656 2_656 2_656 no O1 H2 H6 99.5 2_656 2_656 2_656 no O1 H2 H9 138.2 2_656 2_656 2_656 no O1 H2 H12 90.0 2_656 2_656 2_656 no O1 H2 H13 104.0 2_656 2_656 2_656 no O1 H2 H14 72.4 2_656 2_656 2_656 no O2 H2 N1 135.7 . . . no O2 H2 N2 128.7 . . . no O2 H2 C1 141.6 . . . no O2 H2 C1 129.4 . . . no O2 H2 C2 136.6 . . . no O2 H2 C4 139.4 . . . no O2 H2 C5 101.5 . . . no O2 H2 C6 65.9 . . . no O2 H2 C7 30.4 . . . no O2 H2 C8 44.8 . . . no O2 H2 C10 88.0 . . . no O2 H2 C13 31.6 . . . no O2 H2 H6 123.5 . . . no O2 H2 H9 107.9 . . . no O2 H2 H12 34.1 . . . no O2 H2 H13 44.4 . . . no O2 H2 H14 46.4 . . . no N1 H2 N2 95.6 . . . no N1 H2 C1 24.6 . . . no N1 H2 C1 90.5 . . . no N1 H2 C2 84.8 . . . no N1 H2 C4 24.0 . . . no N1 H2 C5 34.2 . . . no N1 H2 C6 69.7 . . . no N1 H2 C7 105.2 . . . no N1 H2 C8 90.8 . . . no N1 H2 C10 47.7 . . . no N1 H2 C13 166.1 . . . no N1 H2 H6 78.6 . . . no N1 H2 H9 57.0 . . . no N1 H2 H12 169.5 . . . no N1 H2 H13 153.3 . . . no N1 H2 H14 168.2 . . . no N2 H2 C1 84.9 2_656 2_656 2_656 no N2 H2 C1 26.0 2_656 2_656 2_656 no N2 H2 C2 19.4 2_656 2_656 2_656 no N2 H2 C4 85.6 2_656 2_656 2_656 no N2 H2 C5 129.8 2_656 2_656 2_656 no N2 H2 C6 165.3 2_656 2_656 2_656 no N2 H2 C7 159.1 2_656 2_656 2_656 no N2 H2 C8 173.5 2_656 2_656 2_656 no N2 H2 C10 143.2 2_656 2_656 2_656 no N2 H2 C13 97.3 2_656 2_656 2_656 no N2 H2 H6 53.6 2_656 2_656 2_656 no N2 H2 H9 98.1 2_656 2_656 2_656 no N2 H2 H12 94.7 2_656 2_656 2_656 no N2 H2 H13 90.3 2_656 2_656 2_656 no N2 H2 H14 84.1 2_656 2_656 2_656 no C1 H2 C1 71.6 . . . no C1 H2 C2 81.5 . . . no C1 H2 C4 44.0 . . . no C1 H2 C5 48.9 . . . no C1 H2 C6 81.6 . . . no C1 H2 C7 114.9 . . . no C1 H2 C8 101.4 . . . no C1 H2 C10 61.0 . . . no C1 H2 C13 163.0 . . . no C1 H2 H6 89.9 . . . no C1 H2 H9 80.5 . . . no C1 H2 H12 160.4 . . . no C1 H2 H13 173.9 . . . no C1 H2 H14 144.2 . . . no C1 H2 C2 42.1 2_656 2_656 2_656 no C1 H2 C4 91.1 2_656 2_656 2_656 no C1 H2 C5 120.5 2_656 2_656 2_656 no C1 H2 C6 148.3 2_656 2_656 2_656 no C1 H2 C7 151.5 2_656 2_656 2_656 no C1 H2 C8 155.4 2_656 2_656 2_656 no C1 H2 C10 131.8 2_656 2_656 2_656 no C1 H2 C13 103.4 2_656 2_656 2_656 no C1 H2 H6 77.0 2_656 2_656 2_656 no C1 H2 H9 116.4 2_656 2_656 2_656 no C1 H2 H12 99.8 2_656 2_656 2_656 no C1 H2 H13 105.4 2_656 2_656 2_656 no C1 H2 H14 84.1 2_656 2_656 2_656 no C2 H2 C4 69.9 2_656 2_656 2_656 no C2 H2 C5 117.8 2_656 2_656 2_656 no C2 H2 C6 149.8 2_656 2_656 2_656 no C2 H2 C7 159.9 2_656 2_656 2_656 no C2 H2 C8 162.3 2_656 2_656 2_656 no C2 H2 C10 130.6 2_656 2_656 2_656 no C2 H2 C13 106.0 2_656 2_656 2_656 no C2 H2 H6 35.0 2_656 2_656 2_656 no C2 H2 H9 78.7 2_656 2_656 2_656 no C2 H2 H12 104.3 2_656 2_656 2_656 no C2 H2 H13 92.7 2_656 2_656 2_656 no C2 H2 H14 98.0 2_656 2_656 2_656 no C4 H2 C5 49.0 . . . no C4 H2 C6 80.6 . . . no C4 H2 C7 112.9 . . . no C4 H2 C8 99.9 . . . no C4 H2 C10 60.9 . . . no C4 H2 C13 152.8 . . . no C4 H2 H6 55.6 . . . no C4 H2 H9 37.5 . . . no C4 H2 H12 155.6 . . . no C4 H2 H13 131.9 . . . no C4 H2 H14 165.7 . . . no C5 H2 C6 35.5 . . . no C5 H2 C7 71.1 . . . no C5 H2 C8 56.6 . . . no C5 H2 C10 13.5 . . . no C5 H2 C13 132.8 . . . no C5 H2 H6 101.2 . . . no C5 H2 H9 60.8 . . . no C5 H2 H12 135.6 . . . no C5 H2 H13 133.9 . . . no C5 H2 H14 144.1 . . . no C6 H2 C7 35.5 . . . no C6 H2 C8 21.1 . . . no C6 H2 C10 22.1 . . . no C6 H2 C13 97.3 . . . no C6 H2 H6 120.4 . . . no C6 H2 H9 74.0 . . . no C6 H2 H12 100.0 . . . no C6 H2 H13 102.8 . . . no C6 H2 H14 110.3 . . . no C7 H2 C8 14.4 . . . no C7 H2 C10 57.6 . . . no C7 H2 C13 61.8 . . . no C7 H2 H6 128.7 . . . no C7 H2 H9 92.1 . . . no C7 H2 H12 64.5 . . . no C7 H2 H13 70.4 . . . no C7 H2 H14 75.8 . . . no C8 H2 C10 43.2 . . . no C8 H2 C13 76.2 . . . no C8 H2 H6 127.2 . . . no C8 H2 H9 84.5 . . . no C8 H2 H12 78.9 . . . no C8 H2 H13 83.5 . . . no C8 H2 H14 89.8 . . . no C10 H2 C13 119.4 . . . no C10 H2 H6 109.5 . . . no C10 H2 H9 65.2 . . . no C10 H2 H12 122.1 . . . no C10 H2 H13 122.7 . . . no C10 H2 H14 131.4 . . . no C13 H2 H6 105.0 . . . no C13 H2 H9 115.7 . . . no C13 H2 H12 3.8 . . . no C13 H2 H13 21.9 . . . no C13 H2 H14 21.6 . . . no H6 H2 H9 46.5 2_656 2_656 2_656 no H6 H2 H12 105.6 2_656 2_656 2_656 no H6 H2 H13 84.1 2_656 2_656 2_656 no H6 H2 H14 110.2 2_656 2_656 2_656 no H9 H2 H12 118.9 . . . no H9 H2 H13 96.5 . . . no H9 H2 H14 134.8 . . . no H12 H2 H13 23.9 . . . no H12 H2 H14 17.8 . . . no H13 H2 H14 38.4 . . . no O2 H3 O2 103.3 . . . no O2 H3 C6 47.4 . . . no O2 H3 C7 33.0 . . . no O2 H3 C8 68.9 . . . no O2 H3 C9 105.0 . . . no O2 H3 C10 90.9 . . . no O2 H3 C11 123.4 . . . no O2 H3 H3 54.5 . . . no O2 H3 H4 129.1 . . . no O2 H3 H6 108.1 . . . no O2 H3 H8 134.2 . . . no O2 H3 H9 58.9 . . . no O2 H3 H11 86.8 . . . no O2 H3 H12 137.2 . . . no O2 H3 H13 96.7 . . . no O2 H3 C6 132.9 7_566 7_566 7_566 no O2 H3 C7 125.7 7_566 7_566 7_566 no O2 H3 C8 137.3 7_566 7_566 7_566 no O2 H3 C9 127.5 7_566 7_566 7_566 no O2 H3 C10 134.1 7_566 7_566 7_566 no O2 H3 C11 76.0 7_566 7_566 7_566 no O2 H3 H3 48.8 7_566 7_566 7_566 no O2 H3 H4 112.6 7_566 7_566 7_566 no O2 H3 H6 73.9 7_566 7_566 7_566 no O2 H3 H8 85.0 7_566 7_566 7_566 no O2 H3 H9 91.3 7_566 7_566 7_566 no O2 H3 H11 75.7 7_566 7_566 7_566 no O2 H3 H12 35.8 7_566 7_566 7_566 no O2 H3 H13 148.0 7_566 7_566 7_566 no C6 H3 C7 14.4 . . . no C6 H3 C8 21.5 . . . no C6 H3 C9 57.6 . . . no C6 H3 C10 43.4 . . . no C6 H3 C11 148.2 . . . no C6 H3 H3 92.7 . . . no C6 H3 H4 81.7 . . . no C6 H3 H6 142.0 . . . no C6 H3 H8 142.0 . . . no C6 H3 H9 97.4 . . . no C6 H3 H11 68.0 . . . no C6 H3 H12 140.6 . . . no C6 H3 H13 78.7 . . . no C7 H3 C8 35.9 . . . no C7 H3 C9 72.0 . . . no C7 H3 C10 57.8 . . . no C7 H3 C11 144.4 . . . no C7 H3 H3 80.8 . . . no C7 H3 H4 96.1 . . . no C7 H3 H6 133.3 . . . no C7 H3 H8 144.8 . . . no C7 H3 H9 85.4 . . . no C7 H3 H11 72.9 . . . no C7 H3 H12 145.2 . . . no C7 H3 H13 83.8 . . . no C8 H3 C9 36.1 . . . no C8 H3 C10 22.0 . . . no C8 H3 C11 144.5 . . . no C8 H3 H3 109.6 . . . no C8 H3 H4 60.3 . . . no C8 H3 H6 148.8 . . . no C8 H3 H8 131.7 . . . no C8 H3 H9 115.6 . . . no C8 H3 H11 62.2 . . . no C8 H3 H12 127.0 . . . no C8 H3 H13 73.4 . . . no C9 H3 C10 14.2 . . . no C9 H3 C11 120.1 . . . no C9 H3 H3 135.2 . . . no C9 H3 H4 24.1 . . . no C9 H3 H6 134.0 . . . no C9 H3 H8 104.7 . . . no C9 H3 H9 141.2 . . . no C9 H3 H11 62.8 . . . no C9 H3 H12 98.8 . . . no C9 H3 H13 68.9 . . . no C10 H3 C11 130.7 . . . no C10 H3 H3 126.4 . . . no C10 H3 H4 38.3 . . . no C10 H3 H6 142.3 . . . no C10 H3 H8 115.6 . . . no C10 H3 H9 132.0 . . . no C10 H3 H11 61.6 . . . no C10 H3 H12 110.6 . . . no C10 H3 H13 69.2 . . . no C11 H3 H3 102.9 8_454 8_454 8_454 no C11 H3 H4 100.1 8_454 8_454 8_454 no C11 H3 H6 15.8 8_454 8_454 8_454 no C11 H3 H8 15.4 8_454 8_454 8_454 no C11 H3 H9 64.5 8_454 8_454 8_454 no C11 H3 H11 142.6 8_454 8_454 8_454 no C11 H3 H12 69.6 8_454 8_454 8_454 no C11 H3 H13 72.1 8_454 8_454 8_454 no H3 H3 H4 144.0 7_566 7_566 7_566 no H3 H3 H6 90.5 7_566 7_566 7_566 no H3 H3 H8 117.7 7_566 7_566 7_566 no H3 H3 H9 67.7 7_566 7_566 7_566 no H3 H3 H11 75.6 7_566 7_566 7_566 no H3 H3 H12 83.6 7_566 7_566 7_566 no H3 H3 H13 143.1 7_566 7_566 7_566 no H4 H3 H6 115.6 . . . no H4 H3 H8 85.1 . . . no H4 H3 H9 148.3 . . . no H4 H3 H11 69.3 . . . no H4 H3 H12 78.8 . . . no H4 H3 H13 70.9 . . . no H6 H3 H8 30.5 8_454 8_454 8_454 no H6 H3 H9 49.6 8_454 8_454 8_454 no H6 H3 H11 148.5 8_454 8_454 8_454 no H6 H3 H12 77.4 8_454 8_454 8_454 no H6 H3 H13 76.2 8_454 8_454 8_454 no H8 H3 H9 76.1 8_454 8_454 8_454 no H8 H3 H11 138.1 8_454 8_454 8_454 no H8 H3 H12 69.7 8_454 8_454 8_454 no H8 H3 H13 63.3 8_454 8_454 8_454 no H9 H3 H11 139.8 7_556 7_556 7_556 no H9 H3 H12 116.8 7_556 7_556 7_556 no H9 H3 H13 77.8 7_556 7_556 7_556 no H11 H3 H12 73.1 1_565 1_565 1_565 no H11 H3 H13 130.7 1_565 1_565 1_565 no H12 H3 H13 125.1 7_566 7_566 7_566 no O1 H4 N2 43.6 3_666 3_666 3_666 no O1 H4 C1 22.9 3_666 3_666 3_666 no O1 H4 C5 97.2 3_666 3_666 3_666 no O1 H4 C7 138.1 3_666 3_666 3_666 no O1 H4 C8 151.2 3_666 3_666 3_666 no O1 H4 C9 117.4 3_666 3_666 3_666 no O1 H4 C10 82.4 3_666 3_666 3_666 no O1 H4 H3 165.5 3_666 3_666 3_666 no O1 H4 H5 59.6 3_666 3_666 3_666 no O1 H4 H7 55.3 3_666 3_666 3_666 no O1 H4 H11 98.9 3_666 3_666 3_666 no O1 H4 H12 93.8 3_666 3_666 3_666 no O1 H4 H13 124.2 3_666 3_666 3_666 no O1 H4 H14 68.1 3_666 3_666 3_666 no N2 H4 C1 24.9 3_666 3_666 3_666 no N2 H4 C5 128.8 3_666 3_666 3_666 no N2 H4 C7 143.9 3_666 3_666 3_666 no N2 H4 C8 140.5 3_666 3_666 3_666 no N2 H4 C9 140.1 3_666 3_666 3_666 no N2 H4 C10 117.8 3_666 3_666 3_666 no N2 H4 H3 127.3 3_666 3_666 3_666 no N2 H4 H5 99.1 3_666 3_666 3_666 no N2 H4 H7 84.8 3_666 3_666 3_666 no N2 H4 H11 84.6 3_666 3_666 3_666 no N2 H4 H12 81.9 3_666 3_666 3_666 no N2 H4 H13 146.1 3_666 3_666 3_666 no N2 H4 H14 60.8 3_666 3_666 3_666 no C1 H4 C5 106.1 3_666 3_666 3_666 no C1 H4 C7 136.6 3_666 3_666 3_666 no C1 H4 C8 143.0 3_666 3_666 3_666 no C1 H4 C9 122.2 3_666 3_666 3_666 no C1 H4 C10 93.6 3_666 3_666 3_666 no C1 H4 H3 143.8 3_666 3_666 3_666 no C1 H4 H5 74.2 3_666 3_666 3_666 no C1 H4 H7 75.9 3_666 3_666 3_666 no C1 H4 H11 82.7 3_666 3_666 3_666 no C1 H4 H12 97.7 3_666 3_666 3_666 no C1 H4 H13 145.9 3_666 3_666 3_666 no C1 H4 H14 72.5 3_666 3_666 3_666 no C5 H4 C7 43.1 . . . no C5 H4 C8 57.7 . . . no C5 H4 C9 21.1 . . . no C5 H4 C10 15.2 . . . no C5 H4 H3 81.8 . . . no C5 H4 H5 38.8 . . . no C5 H4 H7 97.1 . . . no C5 H4 H11 68.5 . . . no C5 H4 H12 142.9 . . . no C5 H4 H13 78.2 . . . no C5 H4 H14 146.0 . . . no C7 H4 C8 14.6 . . . no C7 H4 C9 22.0 . . . no C7 H4 C10 58.3 . . . no C7 H4 H3 38.7 . . . no C7 H4 H5 81.9 . . . no C7 H4 H7 127.4 . . . no C7 H4 H11 59.4 . . . no C7 H4 H12 125.3 . . . no C7 H4 H13 69.1 . . . no C7 H4 H14 150.9 . . . no C8 H4 C9 36.5 . . . no C8 H4 C10 72.9 . . . no C8 H4 H3 24.2 . . . no C8 H4 H5 96.5 . . . no C8 H4 H7 134.7 . . . no C8 H4 H11 60.7 . . . no C8 H4 H12 114.7 . . . no C8 H4 H13 68.3 . . . no C8 H4 H14 140.6 . . . no C9 H4 C10 36.4 . . . no C9 H4 H3 60.7 . . . no C9 H4 H5 60.0 . . . no C9 H4 H7 113.0 . . . no C9 H4 H11 61.8 . . . no C9 H4 H12 138.0 . . . no C9 H4 H13 72.7 . . . no C9 H4 H14 156.4 . . . no C10 H4 H3 97.1 . . . no C10 H4 H5 23.6 . . . no C10 H4 H7 85.6 . . . no C10 H4 H11 74.6 . . . no C10 H4 H12 140.7 . . . no C10 H4 H13 83.5 . . . no C10 H4 H14 134.4 . . . no H3 H4 H5 120.7 . . . no H3 H4 H7 139.3 . . . no H3 H4 H11 67.1 . . . no H3 H4 H12 95.6 . . . no H3 H4 H13 70.0 . . . no H3 H4 H14 120.0 . . . no H5 H4 H7 68.2 . . . no H5 H4 H11 85.7 . . . no H5 H4 H12 129.2 . . . no H5 H4 H13 92.4 . . . no H5 H4 H14 113.9 . . . no H7 H4 H11 149.8 3_656 3_656 3_656 no H7 H4 H12 61.3 3_656 3_656 3_656 no H7 H4 H13 70.0 3_656 3_656 3_656 no H7 H4 H14 49.1 3_656 3_656 3_656 no H11 H4 H12 144.0 1_565 1_565 1_565 no H11 H4 H13 128.3 1_565 1_565 1_565 no H11 H4 H14 141.7 1_565 1_565 1_565 no H12 H4 H13 66.4 4_564 4_564 4_564 no H12 H4 H14 26.0 4_564 4_564 4_564 no H13 H4 H14 85.3 7_556 7_556 7_556 no O1 H5 O1 122.3 . . . no O1 H5 N1 41.2 . . . no O1 H5 C1 20.6 . . . no O1 H5 C1 108.6 . . . no O1 H5 C3 122.9 . . . no O1 H5 C4 62.2 . . . no O1 H5 C5 51.5 . . . no O1 H5 C6 59.8 . . . no O1 H5 C8 92.4 . . . no O1 H5 C9 103.4 . . . no O1 H5 C10 76.1 . . . no O1 H5 C10 57.2 . . . no O1 H5 H1 123.9 . . . no O1 H5 H4 120.7 . . . no O1 H5 H5 47.1 . . . no O1 H5 H7 170.9 . . . no O1 H5 H10 98.2 . . . no O1 H5 N1 158.7 3_666 3_666 3_666 no O1 H5 C1 136.3 3_666 3_666 3_666 no O1 H5 C1 18.6 3_666 3_666 3_666 no O1 H5 C3 73.0 3_666 3_666 3_666 no O1 H5 C4 155.9 3_666 3_666 3_666 no O1 H5 C5 157.3 3_666 3_666 3_666 no O1 H5 C6 146.0 3_666 3_666 3_666 no O1 H5 C8 105.8 3_666 3_666 3_666 no O1 H5 C9 92.2 3_666 3_666 3_666 no O1 H5 C10 126.3 3_666 3_666 3_666 no O1 H5 C10 66.7 3_666 3_666 3_666 no O1 H5 H1 57.4 3_666 3_666 3_666 no O1 H5 H4 69.5 3_666 3_666 3_666 no O1 H5 H5 75.2 3_666 3_666 3_666 no O1 H5 H7 57.0 3_666 3_666 3_666 no O1 H5 H10 134.6 3_666 3_666 3_666 no N1 H5 C1 23.5 . . . no N1 H5 C1 149.7 . . . no N1 H5 C3 103.9 . . . no N1 H5 C4 22.3 . . . no N1 H5 C5 33.4 . . . no N1 H5 C6 47.0 . . . no N1 H5 C8 90.1 . . . no N1 H5 C9 104.3 . . . no N1 H5 C10 68.7 . . . no N1 H5 C10 93.1 . . . no N1 H5 H1 116.2 . . . no N1 H5 H4 127.9 . . . no N1 H5 H5 86.9 . . . no N1 H5 H7 136.5 . . . no N1 H5 H10 57.1 . . . no C1 H5 C1 126.5 . . . no C1 H5 C3 108.2 . . . no C1 H5 C4 42.4 . . . no C1 H5 C5 46.8 . . . no C1 H5 C6 58.9 . . . no C1 H5 C8 99.5 . . . no C1 H5 C9 112.9 . . . no C1 H5 C10 79.5 . . . no C1 H5 C10 69.8 . . . no C1 H5 H1 114.5 . . . no C1 H5 H4 134.6 . . . no C1 H5 H5 63.6 . . . no C1 H5 H7 153.3 . . . no C1 H5 H10 78.8 . . . no C1 H5 C3 91.1 3_666 3_666 3_666 no C1 H5 C4 164.8 3_666 3_666 3_666 no C1 H5 C5 139.4 3_666 3_666 3_666 no C1 H5 C6 129.9 3_666 3_666 3_666 no C1 H5 C8 95.1 3_666 3_666 3_666 no C1 H5 C9 83.1 3_666 3_666 3_666 no C1 H5 C10 113.3 3_666 3_666 3_666 no C1 H5 C10 58.8 3_666 3_666 3_666 no C1 H5 H1 75.0 3_666 3_666 3_666 no C1 H5 H4 63.6 3_666 3_666 3_666 no C1 H5 H5 62.9 3_666 3_666 3_666 no C1 H5 H7 72.6 3_666 3_666 3_666 no C1 H5 H10 152.2 3_666 3_666 3_666 no C3 H5 C4 85.0 3_656 3_656 3_656 no C3 H5 C5 129.5 3_656 3_656 3_656 no C3 H5 C6 137.8 3_656 3_656 3_656 no C3 H5 C8 139.9 3_656 3_656 3_656 no C3 H5 C9 132.5 3_656 3_656 3_656 no C3 H5 C10 143.6 3_656 3_656 3_656 no C3 H5 C10 95.9 3_656 3_656 3_656 no C3 H5 H1 16.6 3_656 3_656 3_656 no C3 H5 H4 116.1 3_656 3_656 3_656 no C3 H5 H5 111.6 3_656 3_656 3_656 no C3 H5 H7 48.1 3_656 3_656 3_656 no C3 H5 H10 67.6 3_656 3_656 3_656 no C4 H5 C5 46.0 . . . no C4 H5 C6 58.0 . . . no C4 H5 C8 97.3 . . . no C4 H5 C9 110.3 . . . no C4 H5 C10 77.5 . . . no C4 H5 C10 107.0 . . . no C4 H5 H1 99.6 . . . no C4 H5 H4 131.1 . . . no C4 H5 H5 105.0 . . . no C4 H5 H7 114.4 . . . no C4 H5 H10 36.4 . . . no C5 H5 C6 13.6 . . . no C5 H5 C8 56.8 . . . no C5 H5 C9 71.0 . . . no C5 H5 C10 35.4 . . . no C5 H5 C10 107.9 . . . no C5 H5 H1 145.2 . . . no C5 H5 H4 94.6 . . . no C5 H5 H5 95.0 . . . no C5 H5 H7 133.2 . . . no C5 H5 H10 64.9 . . . no C6 H5 C8 43.2 . . . no C6 H5 C9 57.4 . . . no C6 H5 C10 21.8 . . . no C6 H5 C10 112.9 . . . no C6 H5 H1 154.4 . . . no C6 H5 H4 81.0 . . . no C6 H5 H5 98.2 . . . no C6 H5 H7 126.7 . . . no C6 H5 H10 70.4 . . . no C8 H5 C9 14.2 . . . no C8 H5 C10 21.4 . . . no C8 H5 C10 121.0 . . . no C8 H5 H1 143.7 . . . no C8 H5 H4 37.8 . . . no C8 H5 H5 106.5 . . . no C8 H5 H7 96.5 . . . no C8 H5 H10 90.9 . . . no C9 H5 C10 35.6 . . . no C9 H5 C10 119.7 . . . no C9 H5 H1 132.0 . . . no C9 H5 H4 23.6 . . . no C9 H5 H5 107.3 . . . no C9 H5 H7 85.7 . . . no C9 H5 H10 98.1 . . . no C10 H5 C10 119.6 . . . no C10 H5 H1 156.1 . . . no C10 H5 H4 59.2 . . . no C10 H5 H5 103.8 . . . no C10 H5 H7 112.0 . . . no C10 H5 H10 79.8 . . . no C10 H5 H1 84.0 3_666 3_666 3_666 no C10 H5 H4 113.3 3_666 3_666 3_666 no C10 H5 H5 15.8 3_666 3_666 3_666 no C10 H5 H7 118.9 3_666 3_666 3_666 no C10 H5 H10 137.7 3_666 3_666 3_666 no H1 H5 H4 110.8 3_656 3_656 3_656 no H1 H5 H5 99.9 3_656 3_656 3_656 no H1 H5 H7 47.2 3_656 3_656 3_656 no H1 H5 H10 84.1 3_656 3_656 3_656 no H4 H5 H5 106.4 . . . no H4 H5 H7 68.1 . . . no H4 H5 H10 108.9 . . . no H5 H5 H7 131.1 3_666 3_666 3_666 no H5 H5 H10 140.4 3_666 3_666 3_666 no H7 H5 H10 79.8 3_656 3_656 3_656 no O2 H6 N2 158.4 2_646 2_646 2_646 no O2 H6 C2 148.5 2_646 2_646 2_646 no O2 H6 C3 135.7 2_646 2_646 2_646 no O2 H6 C3 115.4 2_646 2_646 2_646 no O2 H6 C4 114.6 2_646 2_646 2_646 no O2 H6 C11 105.1 2_646 2_646 2_646 no O2 H6 C12 88.9 2_646 2_646 2_646 no O2 H6 H1 118.7 2_646 2_646 2_646 no O2 H6 H1 101.6 2_646 2_646 2_646 no O2 H6 H2 133.3 2_646 2_646 2_646 no O2 H6 H3 49.6 2_646 2_646 2_646 no O2 H6 H7 81.7 2_646 2_646 2_646 no O2 H6 H8 93.2 2_646 2_646 2_646 no O2 H6 H9 86.9 2_646 2_646 2_646 no O2 H6 H11 75.2 2_646 2_646 2_646 no O2 H6 H14 33.8 2_646 2_646 2_646 no N2 H6 C2 27.1 . . . no N2 H6 C3 49.0 . . . no N2 H6 C3 86.2 . . . no N2 H6 C4 84.5 . . . no N2 H6 C11 59.9 . . . no N2 H6 C12 106.8 . . . no N2 H6 H1 66.4 . . . no N2 H6 H1 99.9 . . . no N2 H6 H2 46.3 . . . no N2 H6 H3 116.6 . . . no N2 H6 H7 90.2 . . . no N2 H6 H8 65.5 . . . no N2 H6 H9 103.3 . . . no N2 H6 H11 123.2 . . . no N2 H6 H14 136.3 . . . no C2 H6 C3 23.3 . . . no C2 H6 C3 84.2 . . . no C2 H6 C4 93.3 . . . no C2 H6 C11 45.0 . . . no C2 H6 C12 121.1 . . . no C2 H6 H1 39.9 . . . no C2 H6 H1 92.4 . . . no C2 H6 H2 72.4 . . . no C2 H6 H3 136.7 . . . no C2 H6 H7 67.3 . . . no C2 H6 H8 67.2 . . . no C2 H6 H9 124.6 . . . no C2 H6 H11 131.1 . . . no C2 H6 H14 115.5 . . . no C3 H6 C3 73.3 . . . no C3 H6 C4 90.1 . . . no C3 H6 C11 50.6 . . . no C3 H6 C12 118.1 . . . no C3 H6 H1 17.7 . . . no C3 H6 H1 76.4 . . . no C3 H6 H2 90.7 . . . no C3 H6 H3 156.5 . . . no C3 H6 H7 57.7 . . . no C3 H6 H8 82.0 . . . no C3 H6 H9 129.5 . . . no C3 H6 H11 120.1 . . . no C3 H6 H14 102.8 . . . no C3 H6 C4 23.9 2_656 2_656 2_656 no C3 H6 C11 123.9 2_656 2_656 2_656 no C3 H6 C12 46.2 2_656 2_656 2_656 no C3 H6 H1 74.3 2_656 2_656 2_656 no C3 H6 H1 16.4 2_656 2_656 2_656 no C3 H6 H2 78.2 2_656 2_656 2_656 no C3 H6 H3 128.3 2_656 2_656 2_656 no C3 H6 H7 115.6 2_656 2_656 2_656 no C3 H6 H8 150.7 2_656 2_656 2_656 no C3 H6 H9 62.2 2_656 2_656 2_656 no C3 H6 H11 47.7 2_656 2_656 2_656 no C3 H6 H14 120.6 2_656 2_656 2_656 no C4 H6 C11 138.2 2_656 2_656 2_656 no C4 H6 C12 28.5 2_656 2_656 2_656 no C4 H6 H1 95.5 2_656 2_656 2_656 no C4 H6 H1 36.2 2_656 2_656 2_656 no C4 H6 H2 60.3 2_656 2_656 2_656 no C4 H6 H3 108.1 2_656 2_656 2_656 no C4 H6 H7 139.3 2_656 2_656 2_656 no C4 H6 H8 146.1 2_656 2_656 2_656 no C4 H6 H9 40.7 2_656 2_656 2_656 no C4 H6 H11 39.4 2_656 2_656 2_656 no C4 H6 H14 134.2 2_656 2_656 2_656 no C11 H6 C12 165.9 . . . no C11 H6 H1 52.2 . . . no C11 H6 H1 124.4 . . . no C11 H6 H2 101.2 . . . no C11 H6 H3 107.3 . . . no C11 H6 H7 34.6 . . . no C11 H6 H8 35.0 . . . no C11 H6 H9 159.2 . . . no C11 H6 H11 167.0 . . . no C11 H6 H14 76.4 . . . no C12 H6 H1 120.4 2_656 2_656 2_656 no C12 H6 H1 49.9 2_656 2_656 2_656 no C12 H6 H2 68.6 2_656 2_656 2_656 no C12 H6 H3 82.2 2_656 2_656 2_656 no C12 H6 H7 152.1 2_656 2_656 2_656 no C12 H6 H8 147.3 2_656 2_656 2_656 no C12 H6 H9 18.1 2_656 2_656 2_656 no C12 H6 H11 18.7 2_656 2_656 2_656 no C12 H6 H14 116.7 2_656 2_656 2_656 no H1 H6 H1 72.2 . . . no H1 H6 H2 108.0 . . . no H1 H6 H3 156.3 . . . no H1 H6 H7 46.4 . . . no H1 H6 H8 86.8 . . . no H1 H6 H9 136.1 . . . no H1 H6 H11 115.9 . . . no H1 H6 H14 87.0 . . . no H1 H6 H2 94.2 2_656 2_656 2_656 no H1 H6 H3 127.0 2_656 2_656 2_656 no H1 H6 H7 106.3 2_656 2_656 2_656 no H1 H6 H8 158.3 2_656 2_656 2_656 no H1 H6 H9 67.8 2_656 2_656 2_656 no H1 H6 H11 44.2 2_656 2_656 2_656 no H1 H6 H14 104.2 2_656 2_656 2_656 no H2 H6 H3 86.0 2_656 2_656 2_656 no H2 H6 H7 135.1 2_656 2_656 2_656 no H2 H6 H8 86.8 2_656 2_656 2_656 no H2 H6 H9 59.1 2_656 2_656 2_656 no H2 H6 H11 87.2 2_656 2_656 2_656 no H2 H6 H14 159.2 2_656 2_656 2_656 no H3 H6 H7 110.3 8 8 8 no H3 H6 H8 74.7 8 8 8 no H3 H6 H9 67.4 8 8 8 no H3 H6 H11 83.0 8 8 8 no H3 H6 H14 75.4 8 8 8 no H7 H6 H8 60.0 . . . no H7 H6 H9 165.8 . . . no H7 H6 H11 134.8 . . . no H7 H6 H14 48.2 . . . no H8 H6 H9 129.4 . . . no H8 H6 H11 157.2 . . . no H8 H6 H14 79.6 . . . no H9 H6 H11 32.5 2_656 2_656 2_656 no H9 H6 H14 119.3 2_656 2_656 2_656 no H11 H6 H14 99.2 2_656 2_656 2_656 no O1 H7 N2 126.4 1_545 1_545 1_545 no O1 H7 C2 111.4 1_545 1_545 1_545 no O1 H7 C3 78.4 1_545 1_545 1_545 no O1 H7 C11 150.1 1_545 1_545 1_545 no O1 H7 C13 85.9 1_545 1_545 1_545 no O1 H7 H1 56.2 1_545 1_545 1_545 no O1 H7 H4 56.6 1_545 1_545 1_545 no O1 H7 H5 51.7 1_545 1_545 1_545 no O1 H7 H6 128.7 1_545 1_545 1_545 no O1 H7 H8 170.6 1_545 1_545 1_545 no O1 H7 H12 133.4 1_545 1_545 1_545 no O1 H7 H12 96.5 1_545 1_545 1_545 no O1 H7 H14 73.7 1_545 1_545 1_545 no N2 H7 C2 15.0 . . . no N2 H7 C3 48.1 . . . no N2 H7 C11 31.5 . . . no N2 H7 C13 147.1 . . . no N2 H7 H1 70.2 . . . no N2 H7 H4 133.2 . . . no N2 H7 H5 97.5 . . . no N2 H7 H6 60.3 . . . no N2 H7 H8 52.4 . . . no N2 H7 H12 68.2 . . . no N2 H7 H12 136.8 . . . no N2 H7 H14 159.3 . . . no C2 H7 C3 33.3 . . . no C2 H7 C11 44.6 . . . no C2 H7 C13 161.0 . . . no C2 H7 H1 55.3 . . . no C2 H7 H4 128.7 . . . no C2 H7 H5 87.8 . . . no C2 H7 H6 67.5 . . . no C2 H7 H8 67.3 . . . no C2 H7 H12 78.6 . . . no C2 H7 H12 151.8 . . . no C2 H7 H14 171.8 . . . no C3 H7 C11 77.2 . . . no C3 H7 C13 163.7 . . . no C3 H7 H1 22.1 . . . no C3 H7 H4 106.5 . . . no C3 H7 H5 63.0 . . . no C3 H7 H6 91.0 . . . no C3 H7 H8 99.2 . . . no C3 H7 H12 98.1 . . . no C3 H7 H12 170.5 . . . no C3 H7 H14 151.9 . . . no C11 H7 C13 116.4 . . . no C11 H7 H1 98.4 . . . no C11 H7 H4 148.6 . . . no C11 H7 H5 127.4 . . . no C11 H7 H6 35.7 . . . no C11 H7 H8 34.3 . . . no C11 H7 H12 67.4 . . . no C11 H7 H12 109.9 . . . no C11 H7 H14 128.3 . . . no C13 H7 H1 141.9 2_646 2_646 2_646 no C13 H7 H4 67.1 2_646 2_646 2_646 no C13 H7 H5 109.9 2_646 2_646 2_646 no C13 H7 H6 95.8 2_646 2_646 2_646 no C13 H7 H8 97.0 2_646 2_646 2_646 no C13 H7 H12 95.6 2_646 2_646 2_646 no C13 H7 H12 16.2 2_646 2_646 2_646 no C13 H7 H14 12.3 2_646 2_646 2_646 no H1 H7 H4 91.6 . . . no H1 H7 H5 51.2 . . . no H1 H7 H6 104.9 . . . no H1 H7 H8 121.0 . . . no H1 H7 H12 112.5 . . . no H1 H7 H12 151.7 . . . no H1 H7 H14 129.9 . . . no H4 H7 H5 43.7 3_656 3_656 3_656 no H4 H7 H6 162.4 3_656 3_656 3_656 no H4 H7 H8 116.4 3_656 3_656 3_656 no H4 H7 H12 81.2 3_656 3_656 3_656 no H4 H7 H12 64.1 3_656 3_656 3_656 no H4 H7 H14 59.3 3_656 3_656 3_656 no H5 H7 H6 153.9 3_656 3_656 3_656 no H5 H7 H8 119.1 3_656 3_656 3_656 no H5 H7 H12 85.0 3_656 3_656 3_656 no H5 H7 H12 107.6 3_656 3_656 3_656 no H5 H7 H14 100.3 3_656 3_656 3_656 no H6 H7 H8 60.0 . . . no H6 H7 H12 97.5 . . . no H6 H7 H12 98.4 . . . no H6 H7 H14 104.4 . . . no H8 H7 H12 37.6 . . . no H8 H7 H12 84.5 . . . no H8 H7 H14 108.8 . . . no H12 H7 H12 79.4 5_545 5_545 5_545 no H12 H7 H14 102.8 5_545 5_545 5_545 no H12 H7 H14 25.2 2_646 2_646 2_646 no N2 H8 C2 31.1 . . . no N2 H8 C3 47.9 . . . no N2 H8 C11 71.8 . . . no N2 H8 C13 108.7 . . . no N2 H8 H1 63.8 . . . no N2 H8 H3 124.2 . . . no N2 H8 H6 80.5 . . . no N2 H8 H7 98.4 . . . no N2 H8 H12 97.2 . . . no N2 H8 H13 119.1 . . . no N2 H8 H13 71.2 . . . no N2 H8 H14 142.6 . . . no C2 H8 C3 17.6 . . . no C2 H8 C11 44.8 . . . no C2 H8 C13 118.7 . . . no C2 H8 H1 33.0 . . . no C2 H8 H3 137.1 . . . no C2 H8 H6 67.5 . . . no C2 H8 H7 67.4 . . . no C2 H8 H12 110.1 . . . no C2 H8 H13 119.8 . . . no C2 H8 H13 101.5 . . . no C2 H8 H14 112.2 . . . no C3 H8 C11 37.7 . . . no C3 H8 C13 114.3 . . . no C3 H8 H1 16.0 . . . no C3 H8 H3 143.8 . . . no C3 H8 H6 69.0 . . . no C3 H8 H7 51.9 . . . no C3 H8 H12 108.8 . . . no C3 H8 H13 110.3 . . . no C3 H8 H13 118.9 . . . no C3 H8 H14 97.1 . . . no C11 H8 C13 142.7 . . . no C11 H8 H1 30.7 . . . no C11 H8 H3 108.3 . . . no C11 H8 H6 35.9 . . . no C11 H8 H7 34.1 . . . no C11 H8 H12 142.6 . . . no C11 H8 H13 129.8 . . . no C11 H8 H13 126.3 . . . no C11 H8 H14 71.3 . . . no C13 H8 H1 114.2 5_545 5_545 5_545 no C13 H8 H3 101.7 5_545 5_545 5_545 no C13 H8 H6 170.2 5_545 5_545 5_545 no C13 H8 H7 114.0 5_545 5_545 5_545 no C13 H8 H12 11.7 5_545 5_545 5_545 no C13 H8 H13 16.9 5_545 5_545 5_545 no C13 H8 H13 86.1 5_545 5_545 5_545 no C13 H8 H14 97.0 5_545 5_545 5_545 no H1 H8 H3 138.4 . . . no H1 H8 H6 66.2 . . . no H1 H8 H7 36.1 . . . no H1 H8 H12 112.1 . . . no H1 H8 H13 105.6 . . . no H1 H8 H13 134.5 . . . no H1 H8 H14 81.2 . . . no H3 H8 H6 74.9 8 8 8 no H3 H8 H7 110.4 8 8 8 no H3 H8 H12 107.2 8 8 8 no H3 H8 H13 103.1 8 8 8 no H3 H8 H13 65.3 8 8 8 no H3 H8 H14 74.1 8 8 8 no H6 H8 H7 60.0 . . . no H6 H8 H12 177.6 . . . no H6 H8 H13 154.1 . . . no H6 H8 H13 100.4 . . . no H6 H8 H14 73.3 . . . no H7 H8 H12 119.8 . . . no H7 H8 H13 98.3 . . . no H7 H8 H13 159.7 . . . no H7 H8 H14 45.2 . . . no H12 H8 H13 27.3 5_545 5_545 5_545 no H12 H8 H13 79.6 5_545 5_545 5_545 no H12 H8 H14 108.3 5_545 5_545 5_545 no H13 H8 H13 102.0 5_545 5_545 5_545 no H13 H8 H14 81.2 5_545 5_545 5_545 no H13 H8 H14 139.0 2_656 2_656 2_656 no O2 H9 N1 144.5 7_556 7_556 7_556 no O2 H9 C3 162.1 7_556 7_556 7_556 no O2 H9 C4 161.9 7_556 7_556 7_556 no O2 H9 C5 114.0 7_556 7_556 7_556 no O2 H9 C6 102.4 7_556 7_556 7_556 no O2 H9 C10 99.0 7_556 7_556 7_556 no O2 H9 C11 112.5 7_556 7_556 7_556 no O2 H9 C12 121.9 7_556 7_556 7_556 no O2 H9 C13 22.5 7_556 7_556 7_556 no O2 H9 H1 147.3 7_556 7_556 7_556 no O2 H9 H2 110.2 7_556 7_556 7_556 no O2 H9 H3 50.3 7_556 7_556 7_556 no O2 H9 H6 113.0 7_556 7_556 7_556 no O2 H9 H10 94.8 7_556 7_556 7_556 no O2 H9 H11 107.4 7_556 7_556 7_556 no O2 H9 H12 34.5 7_556 7_556 7_556 no N1 H9 C3 46.9 . . . no N1 H9 C4 29.8 . . . no N1 H9 C5 31.5 . . . no N1 H9 C6 51.6 . . . no N1 H9 C10 45.9 . . . no N1 H9 C11 92.1 . . . no N1 H9 C12 66.6 . . . no N1 H9 C13 125.7 . . . no N1 H9 H1 63.3 . . . no N1 H9 H2 53.9 . . . no N1 H9 H3 143.3 . . . no N1 H9 H6 94.0 . . . no N1 H9 H10 74.2 . . . no N1 H9 H11 96.2 . . . no N1 H9 H12 121.0 . . . no C3 H9 C4 18.3 . . . no C3 H9 C5 78.4 . . . no C3 H9 C6 94.4 . . . no C3 H9 C10 88.4 . . . no C3 H9 C11 74.2 . . . no C3 H9 C12 42.6 . . . no C3 H9 C13 149.3 . . . no C3 H9 H1 16.5 . . . no C3 H9 H2 87.7 . . . no C3 H9 H3 133.5 . . . no C3 H9 H6 71.9 . . . no C3 H9 H10 74.2 . . . no C3 H9 H11 54.9 . . . no C3 H9 H12 133.9 . . . no C4 H9 C5 60.9 . . . no C4 H9 C6 80.3 . . . no C4 H9 C10 70.2 . . . no C4 H9 C11 85.4 . . . no C4 H9 C12 44.1 . . . no C4 H9 C13 140.0 . . . no C4 H9 H1 34.0 . . . no C4 H9 H2 78.0 . . . no C4 H9 H3 147.5 . . . no C4 H9 H6 84.5 . . . no C4 H9 H10 67.4 . . . no C4 H9 H11 67.5 . . . no C4 H9 H12 127.4 . . . no C5 H9 C6 28.5 . . . no C5 H9 C10 22.5 . . . no C5 H9 C11 105.6 . . . no C5 H9 C12 88.7 . . . no C5 H9 C13 98.8 . . . no C5 H9 H1 94.7 . . . no C5 H9 H2 41.8 . . . no C5 H9 H3 126.7 . . . no C5 H9 H6 109.8 . . . no C5 H9 H10 78.7 . . . no C5 H9 H11 123.0 . . . no C5 H9 H12 100.1 . . . no C6 H9 C10 44.5 . . . no C6 H9 C11 87.6 . . . no C6 H9 C12 116.1 . . . no C6 H9 C13 96.9 . . . no C6 H9 H1 110.2 . . . no C6 H9 H2 18.6 . . . no C6 H9 H3 98.8 . . . no C6 H9 H6 93.0 . . . no C6 H9 H10 105.8 . . . no C6 H9 H11 147.7 . . . no C6 H9 H12 105.7 . . . no C10 H9 C11 128.0 . . . no C10 H9 C12 82.5 . . . no C10 H9 C13 80.1 . . . no C10 H9 H1 102.9 . . . no C10 H9 H2 61.5 . . . no C10 H9 H3 130.6 . . . no C10 H9 H6 132.4 . . . no C10 H9 H10 61.7 . . . no C10 H9 H11 117.0 . . . no C10 H9 H12 78.7 . . . no C11 H9 C12 110.9 2_656 2_656 2_656 no C11 H9 C13 134.6 2_656 2_656 2_656 no C11 H9 H1 71.5 2_656 2_656 2_656 no C11 H9 H2 69.1 2_656 2_656 2_656 no C11 H9 H3 62.1 2_656 2_656 2_656 no C11 H9 H6 5.7 2_656 2_656 2_656 no C11 H9 H10 146.5 2_656 2_656 2_656 no C11 H9 H11 92.3 2_656 2_656 2_656 no C11 H9 H12 145.7 2_656 2_656 2_656 no C12 H9 C13 107.3 . . . no C12 H9 H1 39.8 . . . no C12 H9 H2 120.2 . . . no C12 H9 H3 144.5 . . . no C12 H9 H6 106.8 . . . no C12 H9 H10 35.6 . . . no C12 H9 H11 35.1 . . . no C12 H9 H12 91.6 . . . no C13 H9 H1 144.1 7_556 7_556 7_556 no C13 H9 H2 110.8 7_556 7_556 7_556 no C13 H9 H3 72.5 7_556 7_556 7_556 no C13 H9 H6 135.4 7_556 7_556 7_556 no C13 H9 H10 75.3 7_556 7_556 7_556 no C13 H9 H11 105.8 7_556 7_556 7_556 no C13 H9 H12 15.7 7_556 7_556 7_556 no H1 H9 H2 101.5 . . . no H1 H9 H3 123.4 . . . no H1 H9 H6 67.7 . . . no H1 H9 H10 75.1 . . . no H1 H9 H11 40.6 . . . no H1 H9 H12 128.8 . . . no H2 H9 H3 91.0 . . . no H2 H9 H6 74.5 . . . no H2 H9 H10 120.4 . . . no H2 H9 H11 142.0 . . . no H2 H9 H12 121.9 . . . no H3 H9 H6 63.1 7_556 7_556 7_556 no H3 H9 H10 141.4 7_556 7_556 7_556 no H3 H9 H11 109.7 7_556 7_556 7_556 no H3 H9 H12 84.4 7_556 7_556 7_556 no H6 H9 H10 142.3 2_656 2_656 2_656 no H6 H9 H11 86.7 2_656 2_656 2_656 no H6 H9 H12 144.8 2_656 2_656 2_656 no H10 H9 H11 60.0 . . . no H10 H9 H12 60.6 . . . no H11 H9 H12 92.4 . . . no O2 H10 N1 119.7 7_556 7_556 7_556 no O2 H10 C2 106.6 7_556 7_556 7_556 no O2 H10 C3 131.8 7_556 7_556 7_556 no O2 H10 C3 128.0 7_556 7_556 7_556 no O2 H10 C4 124.3 7_556 7_556 7_556 no O2 H10 C5 96.5 7_556 7_556 7_556 no O2 H10 C10 96.9 7_556 7_556 7_556 no O2 H10 C12 86.9 7_556 7_556 7_556 no O2 H10 C13 24.1 7_556 7_556 7_556 no O2 H10 H1 125.8 7_556 7_556 7_556 no O2 H10 H5 111.1 7_556 7_556 7_556 no O2 H10 H9 57.1 7_556 7_556 7_556 no O2 H10 H11 86.9 7_556 7_556 7_556 no O2 H10 H12 35.7 7_556 7_556 7_556 no N1 H10 C2 117.3 . . . no N1 H10 C3 47.1 . . . no N1 H10 C3 94.2 . . . no N1 H10 C4 29.3 . . . no N1 H10 C5 30.5 . . . no N1 H10 C10 50.8 . . . no N1 H10 C12 65.2 . . . no N1 H10 C13 126.6 . . . no N1 H10 H1 63.7 . . . no N1 H10 H5 54.6 . . . no N1 H10 H9 72.3 . . . no N1 H10 H11 95.1 . . . no N1 H10 H12 138.6 . . . no C2 H10 C3 120.2 3_656 3_656 3_656 no C2 H10 C3 24.0 3_656 3_656 3_656 no C2 H10 C4 128.2 3_656 3_656 3_656 no C2 H10 C5 111.9 3_656 3_656 3_656 no C2 H10 C10 85.9 3_656 3_656 3_656 no C2 H10 C12 159.9 3_656 3_656 3_656 no C2 H10 C13 84.2 3_656 3_656 3_656 no C2 H10 H1 118.7 3_656 3_656 3_656 no C2 H10 H5 71.2 3_656 3_656 3_656 no C2 H10 H9 163.0 3_656 3_656 3_656 no C2 H10 H11 128.8 3_656 3_656 3_656 no C2 H10 H12 71.0 3_656 3_656 3_656 no C3 H10 C3 100.1 . . . no C3 H10 C4 19.5 . . . no C3 H10 C5 76.9 . . . no C3 H10 C10 96.9 . . . no C3 H10 C12 45.0 . . . no C3 H10 C13 155.4 . . . no C3 H10 H1 16.7 . . . no C3 H10 H5 94.8 . . . no C3 H10 H9 76.7 . . . no C3 H10 H11 56.0 . . . no C3 H10 H12 165.7 . . . no C3 H10 C4 104.8 3_656 3_656 3_656 no C3 H10 C5 95.9 3_656 3_656 3_656 no C3 H10 C10 74.2 3_656 3_656 3_656 no C3 H10 C12 145.0 3_656 3_656 3_656 no C3 H10 C13 104.2 3_656 3_656 3_656 no C3 H10 H1 103.6 3_656 3_656 3_656 no C3 H10 H5 56.6 3_656 3_656 3_656 no C3 H10 H9 164.4 3_656 3_656 3_656 no C3 H10 H11 130.9 3_656 3_656 3_656 no C3 H10 H12 92.7 3_656 3_656 3_656 no C4 H10 C5 57.9 . . . no C4 H10 C10 80.1 . . . no C4 H10 C12 44.0 . . . no C4 H10 C13 143.3 . . . no C4 H10 H1 35.0 . . . no C4 H10 H5 82.0 . . . no C4 H10 H9 67.3 . . . no C4 H10 H11 67.4 . . . no C4 H10 H12 158.2 . . . no C5 H10 C10 27.2 . . . no C5 H10 C12 80.4 . . . no C5 H10 C13 97.2 . . . no C5 H10 H1 92.9 . . . no C5 H10 H5 40.7 . . . no C5 H10 H9 68.6 . . . no C5 H10 H11 115.3 . . . no C5 H10 H12 108.2 . . . no C10 H10 C12 107.5 . . . no C10 H10 C13 86.7 . . . no C10 H10 H1 113.6 . . . no C10 H10 H5 18.3 . . . no C10 H10 H9 90.9 . . . no C10 H10 H11 142.4 . . . no C10 H10 H12 92.6 . . . no C12 H10 C13 110.7 . . . no C12 H10 H1 42.6 . . . no C12 H10 H5 118.4 . . . no C12 H10 H9 35.5 . . . no C12 H10 H11 35.1 . . . no C12 H10 H12 121.6 . . . no C13 H10 H1 149.1 7_556 7_556 7_556 no C13 H10 H5 95.9 7_556 7_556 7_556 no C13 H10 H9 78.9 7_556 7_556 7_556 no C13 H10 H11 108.0 7_556 7_556 7_556 no C13 H10 H12 14.9 7_556 7_556 7_556 no H1 H10 H5 110.5 . . . no H1 H10 H9 77.8 . . . no H1 H10 H11 42.0 . . . no H1 H10 H12 151.9 . . . no H5 H10 H9 108.2 . . . no H5 H10 H11 149.4 . . . no H5 H10 H12 97.6 . . . no H9 H10 H11 60.0 . . . no H9 H10 H12 92.5 . . . no H11 H10 H12 110.5 . . . no N1 H11 C3 45.7 . . . no N1 H11 C4 14.0 . . . no N1 H11 C7 150.0 . . . no N1 H11 C8 163.1 . . . no N1 H11 C9 163.3 . . . no N1 H11 C10 150.6 . . . no N1 H11 C12 29.9 . . . no N1 H11 H1 67.6 . . . no N1 H11 H3 146.6 . . . no N1 H11 H4 147.2 . . . no N1 H11 H6 76.7 . . . no N1 H11 H9 55.4 . . . no N1 H11 H10 56.3 . . . no C3 H11 C4 31.7 . . . no C3 H11 C7 124.7 . . . no C3 H11 C8 147.1 . . . no C3 H11 C9 134.2 . . . no C3 H11 C10 109.3 . . . no C3 H11 C12 75.5 . . . no C3 H11 H1 21.9 . . . no C3 H11 H3 162.8 . . . no C3 H11 H4 137.9 . . . no C3 H11 H6 75.5 . . . no C3 H11 H9 95.3 . . . no C3 H11 H10 93.8 . . . no C4 H11 C7 146.0 . . . no C4 H11 C8 170.5 . . . no C4 H11 C9 159.9 . . . no C4 H11 C10 138.8 . . . no C4 H11 C12 43.8 . . . no C4 H11 H1 53.6 . . . no C4 H11 H3 159.3 . . . no C4 H11 H4 150.2 . . . no C4 H11 H6 75.3 . . . no C4 H11 H9 67.3 . . . no C4 H11 H10 67.3 . . . no C7 H11 C8 26.0 1_545 1_545 1_545 no C7 H11 C9 46.7 1_545 1_545 1_545 no C7 H11 C10 51.3 1_545 1_545 1_545 no C7 H11 C12 142.6 1_545 1_545 1_545 no C7 H11 H1 106.3 1_545 1_545 1_545 no C7 H11 H3 38.1 1_545 1_545 1_545 no C7 H11 H4 62.0 1_545 1_545 1_545 no C7 H11 H6 73.4 1_545 1_545 1_545 no C7 H11 H9 107.4 1_545 1_545 1_545 no C7 H11 H10 141.3 1_545 1_545 1_545 no C8 H11 C9 28.5 1_545 1_545 1_545 no C8 H11 C10 46.2 1_545 1_545 1_545 no C8 H11 C12 135.8 1_545 1_545 1_545 no C8 H11 H1 125.8 1_545 1_545 1_545 no C8 H11 H3 17.6 1_545 1_545 1_545 no C8 H11 H4 39.3 1_545 1_545 1_545 no C8 H11 H6 95.3 1_545 1_545 1_545 no C8 H11 H9 107.8 1_545 1_545 1_545 no C8 H11 H10 117.9 1_545 1_545 1_545 no C9 H11 C10 25.2 1_545 1_545 1_545 no C9 H11 C12 143.1 1_545 1_545 1_545 no C9 H11 H1 113.9 1_545 1_545 1_545 no C9 H11 H3 39.7 1_545 1_545 1_545 no C9 H11 H4 17.3 1_545 1_545 1_545 no C9 H11 H6 120.1 1_545 1_545 1_545 no C9 H11 H9 130.3 1_545 1_545 1_545 no C9 H11 H10 110.6 1_545 1_545 1_545 no C10 H11 C12 159.6 1_545 1_545 1_545 no C10 H11 H1 88.6 1_545 1_545 1_545 no C10 H11 H3 61.9 1_545 1_545 1_545 no C10 H11 H4 37.1 1_545 1_545 1_545 no C10 H11 H6 116.3 1_545 1_545 1_545 no C10 H11 H9 153.9 1_545 1_545 1_545 no C10 H11 H10 124.5 1_545 1_545 1_545 no C12 H11 H1 97.4 . . . no C12 H11 H3 118.2 . . . no C12 H11 H4 127.0 . . . no C12 H11 H6 84.1 . . . no C12 H11 H9 35.3 . . . no C12 H11 H10 35.4 . . . no H1 H11 H3 142.9 . . . no H1 H11 H4 121.7 . . . no H1 H11 H6 77.9 . . . no H1 H11 H9 114.3 . . . no H1 H11 H10 112.1 . . . no H3 H11 H4 43.6 1_545 1_545 1_545 no H3 H11 H6 94.8 1_545 1_545 1_545 no H3 H11 H9 92.1 1_545 1_545 1_545 no H3 H11 H10 103.4 1_545 1_545 1_545 no H4 H11 H6 134.5 1_545 1_545 1_545 no H4 H11 H9 123.8 1_545 1_545 1_545 no H4 H11 H10 93.4 1_545 1_545 1_545 no H6 H11 H9 60.8 2_656 2_656 2_656 no H6 H11 H10 118.2 2_656 2_656 2_656 no H9 H11 H10 60.0 . . . no O2 H12 C7 14.0 . . . no O2 H12 C11 155.0 . . . no O2 H12 C13 43.2 . . . no O2 H12 H2 49.7 . . . no O2 H12 H3 54.3 . . . no O2 H12 H4 119.8 . . . no O2 H12 H7 142.6 . . . no O2 H12 H7 77.5 . . . no O2 H12 H8 164.8 . . . no O2 H12 H9 53.9 . . . no O2 H12 H10 80.6 . . . no O2 H12 H13 66.4 . . . no O2 H12 H14 66.4 . . . no C7 H12 C11 156.3 . . . no C7 H12 C13 29.3 . . . no C7 H12 H2 35.7 . . . no C7 H12 H3 65.9 . . . no C7 H12 H4 108.0 . . . no C7 H12 H7 141.0 . . . no C7 H12 H7 73.3 . . . no C7 H12 H8 162.0 . . . no C7 H12 H9 64.7 . . . no C7 H12 H10 91.6 . . . no C7 H12 H13 56.0 . . . no C7 H12 H14 54.0 . . . no C11 H12 C13 137.0 5_455 5_455 5_455 no C11 H12 H2 136.1 5_455 5_455 5_455 no C11 H12 H3 128.6 5_455 5_455 5_455 no C11 H12 H4 81.6 5_455 5_455 5_455 no C11 H12 H7 15.4 5_455 5_455 5_455 no C11 H12 H7 127.5 5_455 5_455 5_455 no C11 H12 H8 10.1 5_455 5_455 5_455 no C11 H12 H9 103.2 5_455 5_455 5_455 no C11 H12 H10 77.8 5_455 5_455 5_455 no C11 H12 H13 103.6 5_455 5_455 5_455 no C11 H12 H14 130.3 5_455 5_455 5_455 no C13 H12 H2 10.1 . . . no C13 H12 H3 93.1 . . . no C13 H12 H4 85.3 . . . no C13 H12 H7 123.4 . . . no C13 H12 H7 72.5 . . . no C13 H12 H8 136.5 . . . no C13 H12 H9 86.0 . . . no C13 H12 H10 110.7 . . . no C13 H12 H13 35.2 . . . no C13 H12 H14 35.1 . . . no H2 H12 H3 95.2 . . . no H2 H12 H4 75.7 . . . no H2 H12 H7 124.6 . . . no H2 H12 H7 64.4 . . . no H2 H12 H8 133.2 . . . no H2 H12 H9 95.7 . . . no H2 H12 H10 120.8 . . . no H2 H12 H13 40.3 . . . no H2 H12 H14 25.0 . . . no H3 H12 H4 120.7 7_566 7_566 7_566 no H3 H12 H7 137.7 7_566 7_566 7_566 no H3 H12 H7 68.5 7_566 7_566 7_566 no H3 H12 H8 130.4 7_566 7_566 7_566 no H3 H12 H9 62.4 7_566 7_566 7_566 no H3 H12 H10 72.8 7_566 7_566 7_566 no H3 H12 H13 120.6 7_566 7_566 7_566 no H3 H12 H14 95.9 7_566 7_566 7_566 no H4 H12 H7 85.9 4_565 4_565 4_565 no H4 H12 H7 54.6 4_565 4_565 4_565 no H4 H12 H8 72.0 4_565 4_565 4_565 no H4 H12 H9 170.9 4_565 4_565 4_565 no H4 H12 H10 159.4 4_565 4_565 4_565 no H4 H12 H13 89.5 4_565 4_565 4_565 no H4 H12 H14 54.1 4_565 4_565 4_565 no H7 H12 H7 137.8 5_455 5_455 5_455 no H7 H12 H8 22.7 5_455 5_455 5_455 no H7 H12 H9 96.7 5_455 5_455 5_455 no H7 H12 H10 74.5 5_455 5_455 5_455 no H7 H12 H13 89.0 5_455 5_455 5_455 no H7 H12 H14 126.0 5_455 5_455 5_455 no H7 H12 H8 117.6 2_666 2_666 2_666 no H7 H12 H9 124.7 2_666 2_666 2_666 no H7 H12 H10 141.3 2_666 2_666 2_666 no H7 H12 H13 103.4 2_666 2_666 2_666 no H7 H12 H14 43.7 2_666 2_666 2_666 no H8 H12 H9 113.1 5_455 5_455 5_455 no H8 H12 H10 87.4 5_455 5_455 5_455 no H8 H12 H13 106.3 5_455 5_455 5_455 no H8 H12 H14 122.7 5_455 5_455 5_455 no H9 H12 H10 26.9 7_556 7_556 7_556 no H9 H12 H13 81.9 7_556 7_556 7_556 no H9 H12 H14 118.3 7_556 7_556 7_556 no H10 H12 H13 96.4 7_556 7_556 7_556 no H10 H12 H14 144.7 7_556 7_556 7_556 no H13 H12 H14 60.0 . . . no O2 H13 C6 57.0 . . . no O2 H13 C7 30.1 . . . no O2 H13 C8 112.4 . . . no O2 H13 C9 120.8 . . . no O2 H13 C13 43.4 . . . no O2 H13 H2 72.4 . . . no O2 H13 H3 120.5 . . . no O2 H13 H4 136.1 . . . no O2 H13 H8 111.8 . . . no O2 H13 H8 145.5 . . . no O2 H13 H12 66.6 . . . no O2 H13 H14 66.4 . . . no C6 H13 C7 28.9 . . . no C6 H13 C8 97.8 . . . no C6 H13 C9 121.7 . . . no C6 H13 C13 78.0 . . . no C6 H13 H2 19.1 . . . no C6 H13 H3 91.2 . . . no C6 H13 H4 130.3 . . . no C6 H13 H8 153.7 . . . no C6 H13 H8 88.6 . . . no C6 H13 H12 113.0 . . . no C6 H13 H14 66.2 . . . no C7 H13 C8 99.3 . . . no C7 H13 C9 118.3 . . . no C7 H13 C13 64.5 . . . no C7 H13 H2 47.0 . . . no C7 H13 H3 100.4 . . . no C7 H13 H4 133.1 . . . no C7 H13 H8 141.1 . . . no C7 H13 H8 115.8 . . . no C7 H13 H12 94.7 . . . no C7 H13 H14 70.7 . . . no C8 H13 C9 24.1 7_556 7_556 7_556 no C8 H13 C13 153.4 7_556 7_556 7_556 no C8 H13 H2 103.2 7_556 7_556 7_556 no C8 H13 H3 16.0 7_556 7_556 7_556 no C8 H13 H4 34.6 7_556 7_556 7_556 no C8 H13 H8 108.4 7_556 7_556 7_556 no C8 H13 H8 66.4 7_556 7_556 7_556 no C8 H13 H12 137.1 7_556 7_556 7_556 no C8 H13 H14 162.2 7_556 7_556 7_556 no C9 H13 C13 146.2 7_556 7_556 7_556 no C9 H13 H2 126.6 7_556 7_556 7_556 no C9 H13 H3 34.9 7_556 7_556 7_556 no C9 H13 H4 15.9 7_556 7_556 7_556 no C9 H13 H8 84.6 7_556 7_556 7_556 no C9 H13 H8 73.2 7_556 7_556 7_556 no C9 H13 H12 116.5 7_556 7_556 7_556 no C9 H13 H14 171.0 7_556 7_556 7_556 no C13 H13 H2 81.6 . . . no C13 H13 H3 163.9 . . . no C13 H13 H4 149.3 . . . no C13 H13 H8 79.1 . . . no C13 H13 H8 138.8 . . . no C13 H13 H12 35.2 . . . no C13 H13 H14 35.1 . . . no H2 H13 H3 92.2 . . . no H2 H13 H4 129.1 . . . no H2 H13 H8 142.6 . . . no H2 H13 H8 74.5 . . . no H2 H13 H12 115.8 . . . no H2 H13 H14 59.1 . . . no H3 H13 H4 39.2 7_556 7_556 7_556 no H3 H13 H8 113.8 7_556 7_556 7_556 no H3 H13 H8 51.4 7_556 7_556 7_556 no H3 H13 H12 151.3 7_556 7_556 7_556 no H3 H13 H14 148.4 7_556 7_556 7_556 no H4 H13 H8 75.1 7_556 7_556 7_556 no H4 H13 H8 63.4 7_556 7_556 7_556 no H4 H13 H12 114.7 7_556 7_556 7_556 no H4 H13 H14 155.5 7_556 7_556 7_556 no H8 H13 H8 100.3 5_455 5_455 5_455 no H8 H13 H12 46.5 5_455 5_455 5_455 no H8 H13 H14 87.6 5_455 5_455 5_455 no H8 H13 H12 139.4 2_656 2_656 2_656 no H8 H13 H14 103.9 2_656 2_656 2_656 no H12 H13 H14 60.0 . . . no O1 H14 O2 135.7 2_656 2_656 2_656 no O1 H14 N2 42.4 2_656 2_656 2_656 no O1 H14 C6 81.4 2_656 2_656 2_656 no O1 H14 C7 107.5 2_656 2_656 2_656 no O1 H14 C11 69.6 2_656 2_656 2_656 no O1 H14 C13 168.2 2_656 2_656 2_656 no O1 H14 H2 67.8 2_656 2_656 2_656 no O1 H14 H4 55.6 2_656 2_656 2_656 no O1 H14 H6 75.5 2_656 2_656 2_656 no O1 H14 H7 57.2 2_656 2_656 2_656 no O1 H14 H8 82.8 2_656 2_656 2_656 no O1 H14 H12 154.3 2_656 2_656 2_656 no O1 H14 H13 134.0 2_656 2_656 2_656 no O2 H14 N2 130.8 . . . no O2 H14 C6 61.7 . . . no O2 H14 C7 31.2 . . . no O2 H14 C11 91.6 . . . no O2 H14 C13 43.4 . . . no O2 H14 H2 80.5 . . . no O2 H14 H4 163.8 . . . no O2 H14 H6 77.0 . . . no O2 H14 H7 104.1 . . . no O2 H14 H8 88.1 . . . no O2 H14 H12 66.6 . . . no O2 H14 H13 66.5 . . . no N2 H14 C6 72.1 2_656 2_656 2_656 no N2 H14 C7 102.4 2_656 2_656 2_656 no N2 H14 C11 111.9 2_656 2_656 2_656 no N2 H14 C13 126.7 2_656 2_656 2_656 no N2 H14 H2 52.3 2_656 2_656 2_656 no N2 H14 H4 65.3 2_656 2_656 2_656 no N2 H14 H6 115.1 2_656 2_656 2_656 no N2 H14 H7 99.6 2_656 2_656 2_656 no N2 H14 H8 125.1 2_656 2_656 2_656 no N2 H14 H12 139.8 2_656 2_656 2_656 no N2 H14 H13 91.6 2_656 2_656 2_656 no C6 H14 C7 30.8 . . . no C6 H14 C11 98.6 . . . no C6 H14 C13 90.5 . . . no C6 H14 H2 19.8 . . . no C6 H14 H4 134.0 . . . no C6 H14 H6 83.7 . . . no C6 H14 H7 100.2 . . . no C6 H14 H8 110.7 . . . no C6 H14 H12 124.3 . . . no C6 H14 H13 81.2 . . . no C7 H14 C11 92.5 . . . no C7 H14 C13 67.5 . . . no C7 H14 H2 50.3 . . . no C7 H14 H4 163.1 . . . no C7 H14 H6 75.4 . . . no C7 H14 H7 100.7 . . . no C7 H14 H8 97.7 . . . no C7 H14 H12 96.9 . . . no C7 H14 H13 74.6 . . . no C11 H14 C13 120.5 2_666 2_666 2_666 no C11 H14 H2 105.7 2_666 2_666 2_666 no C11 H14 H4 82.3 2_666 2_666 2_666 no C11 H14 H6 17.1 2_666 2_666 2_666 no C11 H14 H7 13.3 2_666 2_666 2_666 no C11 H14 H8 16.3 2_666 2_666 2_666 no C11 H14 H12 102.0 2_666 2_666 2_666 no C11 H14 H13 155.4 2_666 2_666 2_666 no C13 H14 H2 102.1 . . . no C13 H14 H4 128.8 . . . no C13 H14 H6 112.3 . . . no C13 H14 H7 133.4 . . . no C13 H14 H8 108.2 . . . no C13 H14 H12 35.1 . . . no C13 H14 H13 35.2 . . . no H2 H14 H4 115.6 . . . no H2 H14 H6 94.2 . . . no H2 H14 H7 102.7 . . . no H2 H14 H8 120.7 . . . no H2 H14 H12 137.1 . . . no H2 H14 H13 82.5 . . . no H4 H14 H6 98.7 4_565 4_565 4_565 no H4 H14 H7 71.5 4_565 4_565 4_565 no H4 H14 H8 81.8 4_565 4_565 4_565 no H4 H14 H12 99.9 4_565 4_565 4_565 no H4 H14 H13 115.6 4_565 4_565 4_565 no H6 H14 H7 27.4 2_666 2_666 2_666 no H6 H14 H8 27.1 2_666 2_666 2_666 no H6 H14 H12 103.7 2_666 2_666 2_666 no H6 H14 H13 143.4 2_666 2_666 2_666 no H7 H14 H8 26.0 2_666 2_666 2_666 no H7 H14 H12 111.1 2_666 2_666 2_666 no H7 H14 H13 168.6 2_666 2_666 2_666 no H8 H14 H12 86.0 2_666 2_666 2_666 no H8 H14 H13 143.1 2_666 2_666 2_666 no H12 H14 H13 60.0 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H1 2.4546 . 1_565 no O1 H5 2.6145 . 3_666 no O1 H7 2.7947 . 1_565 no O1 H4 2.8389 . 3_666 no O1 C10 3.267(4) . 3_666 no O1 C3 3.366(3) . 1_565 no O1 C9 3.381(4) . 3_666 no O2 H3 2.6981 . 7_566 no O2 H9 2.7732 . 7_556 no O2 C12 3.375(4) . 7_556 no O2 C8 3.455(4) . 7_566 no N2 H2 2.4607 . 2_656 no N2 C6 3.391(4) . 2_656 no C3 H5 3.0166 . 3_656 no C8 H11 2.7709 . 1_565 no C8 C12 3.512(4) . 1_565 no C9 H11 2.8106 . 1_565 no C12 H6 2.9402 . 2_656 no H1 H5 2.4901 . 3_656 no H6 H9 2.5209 . 2_656 no H7 H14 2.5159 . 2_646 no H8 H12 2.4547 . 5_545 no #------------------------------------------------------------------------------ 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 _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ #============================================================================== # End of CIF #==============================================================================