# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 207/496 data_compound_2a #------------------------------------------------------------------------------ _audit_creation_date 'Mon Sep 5 18:21:26 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 479.58 _chemical_formula_analytical ? _chemical_formula_sum 'C34 H25 N O2 ' _chemical_formula_moiety 'C34 H25 N O2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.294(2) _cell_length_b 15.467(2) _cell_length_c 12.047(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2477.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 17.1 _cell_measurement_theta_max 21.0 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.286 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1008.00 _exptl_absorpt_coefficient_mu 0.623 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.941 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.40 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -3 -5 0 -2 -5 -1 -3 -4 _diffrn_reflns_number 2584 _reflns_number_total 2584 _reflns_number_observed 1589 _reflns_observed_criterion >0.7sigma(I) _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_av_sigmaI/netI 0.258 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 69.12 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06406 _diffrn_orient_matrix_UB_12 0.00555 _diffrn_orient_matrix_UB_13 -0.04292 _diffrn_orient_matrix_UB_21 0.02214 _diffrn_orient_matrix_UB_22 0.05784 _diffrn_orient_matrix_UB_23 -0.02790 _diffrn_orient_matrix_UB_31 0.03263 _diffrn_orient_matrix_UB_32 -0.02835 _diffrn_orient_matrix_UB_33 -0.06534 #------------------------------------------------------------------------------ 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 0 136 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 100 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 8 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags O1 0.8226(5) 0.0887(5) 0.7977(6) 0.058(2) Uani d . 1.00 . O2 1.1634(4) 0.0910(4) 0.8366(5) 0.046(2) Uani d . 1.00 . N1 0.9946(6) 0.0959(5) 0.7939(6) 0.042(2) Uani d . 1.00 . C1 0.9996(7) 0.1244(7) 0.6770(9) 0.053(3) Uani d . 1.00 . C2 1.0746(9) 0.1994(6) 0.6576(9) 0.059(3) Uani d . 1.00 . C3 1.0168(7) 0.0448(7) 0.6051(8) 0.051(3) Uani d . 1.00 . C4 0.9355(8) -0.0002(8) 0.565(1) 0.064(4) Uani d . 1.00 . C5 0.945(1) -0.0775(8) 0.507(1) 0.080(5) Uani d . 1.00 . C6 1.040(1) -0.1091(8) 0.485(1) 0.083(5) Uani d . 1.00 . C7 1.123(1) -0.065(1) 0.523(1) 0.083(5) Uani d . 1.00 . C8 1.1096(9) 0.0071(9) 0.583(1) 0.076(4) Uani d . 1.00 . C9 0.9020(7) 0.0770(6) 0.8422(8) 0.043(3) Uani d . 1.00 . C10 0.9201(7) 0.0372(7) 0.9563(9) 0.044(3) Uani d . 1.00 . C11 0.8657(6) 0.0878(6) 1.0455(8) 0.037(3) Uani d . 1.00 . C12 0.8351(7) 0.1725(6) 1.0381(9) 0.043(3) Uani d . 1.00 . C13 0.7881(7) 0.2123(7) 1.1235(10) 0.056(4) Uani d . 1.00 . C14 0.7793(7) 0.1669(8) 1.2260(9) 0.052(3) Uani d . 1.00 . C15 0.8124(7) 0.0884(8) 1.2391(9) 0.051(3) Uani d . 1.00 . C16 0.8571(7) 0.0437(6) 1.1463(9) 0.044(3) Uani d . 1.00 . C17 0.8977(7) -0.0469(7) 1.1582(8) 0.047(3) Uani d . 1.00 . C18 0.8673(7) -0.0951(6) 1.0525(9) 0.046(3) Uani d . 1.00 . C19 0.8760(7) -0.0548(6) 0.9581(8) 0.035(3) Uani d . 1.00 . C20 1.0767(7) 0.0775(6) 0.8594(8) 0.036(3) Uani d . 1.00 . C21 1.0399(7) 0.0366(6) 0.9711(8) 0.037(3) Uani d . 1.00 . C22 1.0732(6) 0.0838(6) 1.0723(9) 0.042(3) Uani d . 1.00 . C23 1.1060(8) 0.1740(6) 1.0690(9) 0.048(3) Uani d . 1.00 . C24 1.1281(7) 0.2140(6) 1.1674(8) 0.045(3) Uani d . 1.00 . C25 1.1139(8) 0.1729(7) 1.2698(9) 0.056(4) Uani d . 1.00 . C26 1.0816(8) 0.0904(7) 1.2706(9) 0.055(3) Uani d . 1.00 . C27 1.0599(7) 0.0473(7) 1.1718(9) 0.047(3) Uani d . 1.00 . C28 1.0181(8) -0.0460(6) 1.1742(8) 0.046(3) Uani d . 1.00 . C29 1.0693(7) -0.0992(7) 1.0810(7) 0.044(3) Uani d . 1.00 . C30 1.0990(8) -0.1794(7) 1.099(1) 0.062(4) Uani d . 1.00 . C31 1.1418(9) -0.2274(7) 1.007(1) 0.064(4) Uani d . 1.00 . C32 1.1557(8) -0.1881(7) 0.907(1) 0.059(4) Uani d . 1.00 . C33 1.1238(7) -0.1008(7) 0.8931(9) 0.052(3) Uani d . 1.00 . C34 1.0822(6) -0.0549(6) 0.9779(8) 0.038(3) Uani d . 1.00 . H1 0.9299 0.1444 0.6497 0.0423 Uiso calc . 1.00 . H2 1.0558 0.2460 0.7117 0.0790 Uiso calc . 1.00 . H3 1.1448 0.1791 0.6634 0.0556 Uiso calc . 1.00 . H4 1.0796 0.2244 0.5763 0.1087 Uiso calc . 1.00 . H5 0.8800 0.0168 0.5819 0.0503 Uiso calc . 1.00 . H6 0.8792 -0.1249 0.4662 0.0774 Uiso calc . 1.00 . H7 1.0345 -0.1432 0.4257 0.1318 Uiso calc . 1.00 . H8 1.1865 -0.0853 0.5120 0.1324 Uiso calc . 1.00 . H9 1.1654 0.0420 0.6262 0.0970 Uiso calc . 1.00 . H10 0.8380 0.2024 0.9902 0.0605 Uiso calc . 1.00 . H11 0.7633 0.2633 1.1205 0.0294 Uiso calc . 1.00 . H12 0.7493 0.1935 1.2914 0.0983 Uiso calc . 1.00 . H13 0.8172 0.0500 1.3104 0.1040 Uiso calc . 1.00 . H14 0.8674 -0.0692 1.2049 0.0121 Uiso calc . 1.00 . H15 0.8299 -0.1419 1.0683 0.0384 Uiso calc . 1.00 . H16 0.8542 -0.0720 0.8856 0.0212 Uiso calc . 1.00 . H17 1.1145 0.2001 1.0024 0.0411 Uiso calc . 1.00 . H18 1.1523 0.2763 1.1639 0.0497 Uiso calc . 1.00 . H19 1.1421 0.2011 1.3463 0.0887 Uiso calc . 1.00 . H20 1.0737 0.0566 1.3614 0.0621 Uiso calc . 1.00 . H21 1.0325 -0.0640 1.2600 0.0437 Uiso calc . 1.00 . H22 1.1010 -0.2117 1.1707 0.0430 Uiso calc . 1.00 . H23 1.1742 -0.2842 1.0392 0.0473 Uiso calc . 1.00 . H24 1.1670 -0.2196 0.8390 0.0486 Uiso calc . 1.00 . H25 1.1276 -0.0800 0.8239 0.0385 Uiso calc . 1.00 . 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) 0.039(4) 0.071(5) 0.063(5) 0.007(4) -0.012(4) 0.013(4) O(2) 0.036(3) 0.061(5) 0.042(4) -0.012(4) 0.002(3) 0.020(4) N(1) 0.050(5) 0.048(5) 0.028(4) -0.006(4) -0.015(4) 0.002(4) C(1) 0.042(6) 0.055(7) 0.063(7) 0.003(5) -0.016(6) -0.012(6) C(2) 0.085(8) 0.044(6) 0.047(7) -0.018(6) 0.016(6) 0.022(5) C(3) 0.035(6) 0.074(7) 0.045(6) 0.002(6) 0.006(5) 0.005(6) C(4) 0.053(7) 0.076(8) 0.063(8) -0.017(7) 0.023(6) -0.009(7) C(5) 0.11(1) 0.052(8) 0.080(10) -0.030(8) 0.017(8) 0.002(7) C(6) 0.10(1) 0.072(9) 0.074(10) 0.019(9) 0.038(9) 0.012(8) C(7) 0.068(9) 0.11(1) 0.072(10) 0.029(9) -0.002(8) -0.021(9) C(8) 0.044(7) 0.12(1) 0.067(8) -0.010(7) -0.004(7) 0.000(9) C(9) 0.036(5) 0.046(6) 0.046(6) 0.008(5) 0.002(5) 0.008(5) C(10) 0.028(5) 0.051(6) 0.053(7) 0.004(5) 0.002(5) -0.013(5) C(11) 0.031(4) 0.040(6) 0.041(5) -0.006(4) -0.003(4) -0.012(5) C(12) 0.037(5) 0.044(6) 0.047(6) 0.001(5) -0.005(5) 0.008(5) C(13) 0.059(7) 0.049(7) 0.059(8) 0.022(6) 0.008(6) 0.000(6) C(14) 0.044(6) 0.064(8) 0.049(7) 0.013(6) 0.014(5) -0.016(6) C(15) 0.039(5) 0.063(8) 0.051(7) 0.000(6) 0.002(5) 0.003(6) C(16) 0.036(5) 0.035(6) 0.062(7) 0.004(5) 0.000(5) 0.000(5) C(17) 0.040(6) 0.058(7) 0.041(6) -0.004(5) 0.024(5) 0.004(5) C(18) 0.039(5) 0.029(5) 0.071(7) -0.006(5) 0.003(5) 0.006(6) C(19) 0.038(5) 0.026(5) 0.042(6) -0.002(4) -0.007(5) -0.002(5) C(20) 0.044(5) 0.029(5) 0.034(5) -0.019(5) 0.008(4) 0.005(4) C(21) 0.028(5) 0.028(5) 0.054(6) 0.013(4) -0.005(5) -0.004(5) C(22) 0.029(5) 0.041(6) 0.057(7) -0.008(5) 0.002(5) 0.001(5) C(23) 0.048(6) 0.049(6) 0.047(7) -0.002(5) 0.002(5) -0.004(5) C(24) 0.037(5) 0.046(6) 0.052(7) -0.010(5) -0.009(5) -0.010(5) C(25) 0.063(7) 0.055(7) 0.051(7) -0.010(6) 0.001(6) -0.002(6) C(26) 0.056(6) 0.048(7) 0.060(7) 0.004(6) 0.002(6) -0.005(6) C(27) 0.036(5) 0.054(7) 0.051(7) 0.004(5) -0.004(5) 0.002(6) C(28) 0.060(6) 0.033(5) 0.046(6) 0.011(5) 0.000(5) 0.003(5) C(29) 0.030(5) 0.072(8) 0.030(5) 0.003(5) -0.006(4) 0.012(6) C(30) 0.058(7) 0.047(7) 0.080(9) 0.018(6) 0.003(7) 0.021(6) C(31) 0.056(7) 0.068(9) 0.068(8) 0.022(6) -0.015(6) -0.012(7) C(32) 0.062(7) 0.054(7) 0.063(8) 0.005(6) 0.005(6) -0.031(7) C(33) 0.038(5) 0.057(7) 0.060(7) 0.006(5) -0.001(5) 0.006(6) C(34) 0.018(4) 0.055(6) 0.040(6) 0.006(4) -0.003(4) -0.021(5) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00141|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.010(4) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1589 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0887 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0896 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.102 _refine_ls_shift/esd_max 0.0435 _refine_ls_shift/esd_mean 0.0084 _refine_diff_density_min -0.24 _refine_diff_density_max 0.24 #------------------------------------------------------------------------------ _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 O(1) C(9) 1.20(1) 1_555 1_555 yes O(2) C(20) 1.204(10) 1_555 1_555 yes N(1) C(1) 1.48(1) 1_555 1_555 yes N(1) C(9) 1.39(1) 1_555 1_555 yes N(1) C(20) 1.38(1) 1_555 1_555 yes C(1) C(2) 1.55(1) 1_555 1_555 yes C(1) C(3) 1.52(1) 1_555 1_555 yes C(3) C(4) 1.37(1) 1_555 1_555 yes C(3) C(8) 1.39(1) 1_555 1_555 yes C(4) C(5) 1.39(2) 1_555 1_555 yes C(5) C(6) 1.39(2) 1_555 1_555 yes C(6) C(7) 1.37(2) 1_555 1_555 yes C(7) C(8) 1.34(2) 1_555 1_555 yes C(9) C(10) 1.53(1) 1_555 1_555 yes C(10) C(11) 1.51(1) 1_555 1_555 yes C(10) C(19) 1.54(1) 1_555 1_555 yes C(10) C(21) 1.60(1) 1_555 1_555 yes C(11) C(12) 1.37(1) 1_555 1_555 yes C(11) C(16) 1.40(1) 1_555 1_555 yes C(12) C(13) 1.35(1) 1_555 1_555 yes C(13) C(14) 1.42(2) 1_555 1_555 yes C(14) C(15) 1.30(1) 1_555 1_555 yes C(15) C(16) 1.44(1) 1_555 1_555 yes C(16) C(17) 1.51(1) 1_555 1_555 yes C(17) C(18) 1.53(1) 1_555 1_555 yes C(17) C(28) 1.61(1) 1_555 1_555 yes C(18) C(19) 1.30(1) 1_555 1_555 yes C(20) C(21) 1.57(1) 1_555 1_555 yes C(21) C(22) 1.49(1) 1_555 1_555 yes C(21) C(34) 1.53(1) 1_555 1_555 yes C(22) C(23) 1.46(1) 1_555 1_555 yes C(22) C(27) 1.34(1) 1_555 1_555 yes C(23) C(24) 1.37(1) 1_555 1_555 yes C(24) C(25) 1.40(1) 1_555 1_555 yes C(25) C(26) 1.35(1) 1_555 1_555 yes C(26) C(27) 1.39(1) 1_555 1_555 yes C(27) C(28) 1.55(1) 1_555 1_555 yes C(28) C(29) 1.55(1) 1_555 1_555 yes C(29) C(30) 1.32(1) 1_555 1_555 yes C(29) C(34) 1.43(1) 1_555 1_555 yes C(30) C(31) 1.45(2) 1_555 1_555 yes C(31) C(32) 1.36(2) 1_555 1_555 yes C(32) C(33) 1.43(1) 1_555 1_555 yes C(33) C(34) 1.36(1) 1_555 1_555 yes #------------------------------------------------------------------------------ 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 C(1) N(1) C(9) 120.0(8) 1_555 1_555 1_555 yes C(1) N(1) C(20) 125.0(8) 1_555 1_555 1_555 yes C(9) N(1) C(20) 114.7(7) 1_555 1_555 1_555 yes N(1) C(1) C(2) 113.3(8) 1_555 1_555 1_555 yes N(1) C(1) C(3) 108.0(8) 1_555 1_555 1_555 yes N(1) C(1) H(1) 110.7(9) 1_555 1_555 1_555 no C(2) C(1) C(3) 115.0(9) 1_555 1_555 1_555 yes C(2) C(1) H(1) 107.8(9) 1_555 1_555 1_555 no C(3) C(1) H(1) 101.3(8) 1_555 1_555 1_555 no C(1) C(2) H(2) 106.2(9) 1_555 1_555 1_555 no C(1) C(2) H(3) 111.0(9) 1_555 1_555 1_555 no C(1) C(2) H(4) 117.1(10) 1_555 1_555 1_555 no H(2) C(2) H(3) 114(1) 1_555 1_555 1_555 no H(2) C(2) H(4) 110.9(9) 1_555 1_555 1_555 no H(3) C(2) H(4) 97.1(9) 1_555 1_555 1_555 no C(1) C(3) C(4) 119.5(9) 1_555 1_555 1_555 yes C(1) C(3) C(8) 125(1) 1_555 1_555 1_555 yes C(4) C(3) C(8) 114(1) 1_555 1_555 1_555 yes C(3) C(4) C(5) 122(1) 1_555 1_555 1_555 yes C(3) C(4) H(5) 117(1) 1_555 1_555 1_555 no C(5) C(4) H(5) 119(1) 1_555 1_555 1_555 no C(4) C(5) C(6) 118(1) 1_555 1_555 1_555 yes C(4) C(5) H(6) 130(1) 1_555 1_555 1_555 no C(6) C(5) H(6) 110(1) 1_555 1_555 1_555 no C(5) C(6) C(7) 119(1) 1_555 1_555 1_555 yes C(5) C(6) H(7) 106(1) 1_555 1_555 1_555 no C(7) C(6) H(7) 129(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 119(1) 1_555 1_555 1_555 yes C(6) C(7) H(8) 121(1) 1_555 1_555 1_555 no C(8) C(7) H(8) 118(1) 1_555 1_555 1_555 no C(3) C(8) C(7) 124(1) 1_555 1_555 1_555 yes C(3) C(8) H(9) 108(1) 1_555 1_555 1_555 no C(7) C(8) H(9) 127(1) 1_555 1_555 1_555 no O(1) C(9) N(1) 124.1(9) 1_555 1_555 1_555 yes O(1) C(9) C(10) 127.1(9) 1_555 1_555 1_555 yes N(1) C(9) C(10) 108.7(8) 1_555 1_555 1_555 yes C(9) C(10) C(11) 110.9(8) 1_555 1_555 1_555 yes C(9) C(10) C(19) 109.0(8) 1_555 1_555 1_555 yes C(9) C(10) C(21) 105.0(8) 1_555 1_555 1_555 yes C(11) C(10) C(19) 106.7(8) 1_555 1_555 1_555 yes C(11) C(10) C(21) 113.5(8) 1_555 1_555 1_555 yes C(19) C(10) C(21) 111.8(8) 1_555 1_555 1_555 yes C(10) C(11) C(12) 126.0(10) 1_555 1_555 1_555 yes C(10) C(11) C(16) 113.8(9) 1_555 1_555 1_555 yes C(12) C(11) C(16) 119.8(9) 1_555 1_555 1_555 yes C(11) C(12) C(13) 121.4(10) 1_555 1_555 1_555 yes C(11) C(12) H(10) 129(1) 1_555 1_555 1_555 no C(13) C(12) H(10) 109(1) 1_555 1_555 1_555 no C(12) C(13) C(14) 118.3(9) 1_555 1_555 1_555 yes C(12) C(13) H(11) 124(1) 1_555 1_555 1_555 no C(14) C(13) H(11) 117(1) 1_555 1_555 1_555 no C(13) C(14) C(15) 122.4(10) 1_555 1_555 1_555 yes C(13) C(14) H(12) 121(1) 1_555 1_555 1_555 no C(15) C(14) H(12) 115(1) 1_555 1_555 1_555 no C(14) C(15) C(16) 119(1) 1_555 1_555 1_555 yes C(14) C(15) H(13) 130(1) 1_555 1_555 1_555 no C(16) C(15) H(13) 109(1) 1_555 1_555 1_555 no C(11) C(16) C(15) 118.2(9) 1_555 1_555 1_555 yes C(11) C(16) C(17) 120.4(9) 1_555 1_555 1_555 yes C(15) C(16) C(17) 121(1) 1_555 1_555 1_555 yes C(16) C(17) C(18) 106.2(9) 1_555 1_555 1_555 yes C(16) C(17) C(28) 111.0(8) 1_555 1_555 1_555 yes C(16) C(17) H(14) 107.3(10) 1_555 1_555 1_555 no C(18) C(17) C(28) 111.5(8) 1_555 1_555 1_555 yes C(18) C(17) H(14) 104(1) 1_555 1_555 1_555 no C(28) C(17) H(14) 115(1) 1_555 1_555 1_555 no C(17) C(18) C(19) 118.1(8) 1_555 1_555 1_555 yes C(17) C(18) H(15) 111(1) 1_555 1_555 1_555 no C(19) C(18) H(15) 128(1) 1_555 1_555 1_555 no C(10) C(19) C(18) 119.2(9) 1_555 1_555 1_555 yes C(10) C(19) H(16) 111.0(9) 1_555 1_555 1_555 no C(18) C(19) H(16) 129.6(9) 1_555 1_555 1_555 no O(2) C(20) N(1) 126.3(8) 1_555 1_555 1_555 yes O(2) C(20) C(21) 124.5(9) 1_555 1_555 1_555 yes N(1) C(20) C(21) 109.2(7) 1_555 1_555 1_555 yes C(10) C(21) C(20) 102.2(8) 1_555 1_555 1_555 yes C(10) C(21) C(22) 112.5(8) 1_555 1_555 1_555 yes C(10) C(21) C(34) 112.2(8) 1_555 1_555 1_555 yes C(20) C(21) C(22) 114.4(8) 1_555 1_555 1_555 yes C(20) C(21) C(34) 107.8(8) 1_555 1_555 1_555 yes C(22) C(21) C(34) 107.6(8) 1_555 1_555 1_555 yes C(21) C(22) C(23) 122.3(9) 1_555 1_555 1_555 yes C(21) C(22) C(27) 119.2(9) 1_555 1_555 1_555 yes C(23) C(22) C(27) 117.8(10) 1_555 1_555 1_555 yes C(22) C(23) C(24) 118.1(9) 1_555 1_555 1_555 yes C(22) C(23) H(17) 119(1) 1_555 1_555 1_555 no C(24) C(23) H(17) 122(1) 1_555 1_555 1_555 no C(23) C(24) C(25) 121.9(9) 1_555 1_555 1_555 yes C(23) C(24) H(18) 117.4(10) 1_555 1_555 1_555 no C(25) C(24) H(18) 120.6(10) 1_555 1_555 1_555 no C(24) C(25) C(26) 118(1) 1_555 1_555 1_555 yes C(24) C(25) H(19) 121.2(10) 1_555 1_555 1_555 no C(26) C(25) H(19) 118(1) 1_555 1_555 1_555 no C(25) C(26) C(27) 120(1) 1_555 1_555 1_555 yes C(25) C(26) H(20) 116(1) 1_555 1_555 1_555 no C(27) C(26) H(20) 122(1) 1_555 1_555 1_555 no C(22) C(27) C(26) 122(1) 1_555 1_555 1_555 yes C(22) C(27) C(28) 117.3(10) 1_555 1_555 1_555 yes C(26) C(27) C(28) 120.3(10) 1_555 1_555 1_555 yes C(17) C(28) C(27) 111.3(8) 1_555 1_555 1_555 yes C(17) C(28) C(29) 110.2(8) 1_555 1_555 1_555 yes C(17) C(28) H(21) 106.6(8) 1_555 1_555 1_555 no C(27) C(28) C(29) 108.9(8) 1_555 1_555 1_555 yes C(27) C(28) H(21) 101.2(8) 1_555 1_555 1_555 no C(29) C(28) H(21) 118.4(8) 1_555 1_555 1_555 no C(28) C(29) C(30) 120.9(9) 1_555 1_555 1_555 yes C(28) C(29) C(34) 115.4(9) 1_555 1_555 1_555 yes C(30) C(29) C(34) 123(1) 1_555 1_555 1_555 yes C(29) C(30) C(31) 118(1) 1_555 1_555 1_555 yes C(29) C(30) H(22) 128(1) 1_555 1_555 1_555 no C(31) C(30) H(22) 113.4(10) 1_555 1_555 1_555 no C(30) C(31) C(32) 120.1(10) 1_555 1_555 1_555 yes C(30) C(31) H(23) 107(1) 1_555 1_555 1_555 no C(32) C(31) H(23) 130(1) 1_555 1_555 1_555 no C(31) C(32) C(33) 119(1) 1_555 1_555 1_555 yes C(31) C(32) H(24) 123(1) 1_555 1_555 1_555 no C(33) C(32) H(24) 115(1) 1_555 1_555 1_555 no C(32) C(33) C(34) 121(1) 1_555 1_555 1_555 yes C(32) C(33) H(25) 115(1) 1_555 1_555 1_555 no C(34) C(33) H(25) 122(1) 1_555 1_555 1_555 no C(21) C(34) C(29) 116.5(9) 1_555 1_555 1_555 yes C(21) C(34) C(33) 126.4(10) 1_555 1_555 1_555 yes C(29) C(34) C(33) 116.9(9) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 O(1) C(15) 3.35(1) 1_555 2_654 ? O(1) C(17) 3.44(1) 1_555 2_654 ? O(2) C(13) 3.50(1) 1_555 3_557 ? C(14) C(30) 3.57(1) 1_555 4_757 ? C(25) C(32) 3.49(2) 1_555 2_755 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_compound_1a #------------------------------------------------------------------------------ _audit_creation_date 'Mon Sep 5 18:08:19 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 479.58 _chemical_formula_analytical ? _chemical_formula_sum 'C34 H25 N O2 ' _chemical_formula_moiety 'C34 H25 N O2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 13.9906(9) _cell_length_b 22.060(1) _cell_length_c 8.082(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2494.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 21.8 _cell_measurement_theta_max 23.3 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.277 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1008.00 _exptl_absorpt_coefficient_mu 0.619 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.03 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 10 0 3 10 0 -6 5 0 _diffrn_reflns_number 2542 _reflns_number_total 2542 _reflns_number_observed 1864 _reflns_observed_criterion >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_av_sigmaI/netI 0.083 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.00 _diffrn_reflns_theta_max 67.51 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.01636 _diffrn_orient_matrix_UB_12 0.04389 _diffrn_orient_matrix_UB_13 0.01249 _diffrn_orient_matrix_UB_21 0.06907 _diffrn_orient_matrix_UB_22 0.01081 _diffrn_orient_matrix_UB_23 -0.01197 _diffrn_orient_matrix_UB_31 -0.00842 _diffrn_orient_matrix_UB_32 0.00342 _diffrn_orient_matrix_UB_33 -0.12252 #------------------------------------------------------------------------------ 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 0 136 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 100 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 8 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags O1 -0.3812(2) -0.3377(1) -0.5503(4) 0.0743(10) Uani d . 1.00 . O2 -0.4462(2) -0.5035(1) -0.2476(4) 0.0709(9) Uani d . 1.00 . N1 -0.4262(2) -0.4259(1) -0.4276(4) 0.0472(8) Uani d . 1.00 . C1 -0.3594(2) -0.4616(2) -0.5352(5) 0.055(1) Uani d . 1.00 . C2 -0.2668(3) -0.4778(2) -0.4450(6) 0.073(1) Uani d . 1.00 . C3 -0.4111(2) -0.5139(2) -0.6166(5) 0.050(1) Uani d . 1.00 . C4 -0.4689(3) -0.5022(2) -0.7532(6) 0.069(1) Uani d . 1.00 . C5 -0.5158(3) -0.5483(2) -0.8333(6) 0.083(2) Uani d . 1.00 . C6 -0.5065(4) -0.6074(2) -0.7778(6) 0.088(2) Uani d . 1.00 . C7 -0.4501(4) -0.6193(2) -0.6450(7) 0.082(2) Uani d . 1.00 . C8 -0.4021(3) -0.5732(2) -0.5649(6) 0.068(1) Uani d . 1.00 . C9 -0.4428(3) -0.3650(2) -0.4756(5) 0.051(1) Uani d . 1.00 . C10 -0.5399(2) -0.3394(1) -0.4499(5) 0.0472(10) Uani d . 1.00 . C11 -0.5501(2) -0.2770(1) -0.4062(5) 0.049(1) Uani d . 1.00 . C12 -0.4741(3) -0.2397(2) -0.3528(5) 0.059(1) Uani d . 1.00 . C13 -0.4892(3) -0.1806(2) -0.3128(6) 0.073(1) Uani d . 1.00 . C14 -0.5797(3) -0.1547(2) -0.3252(6) 0.079(2) Uani d . 1.00 . C15 -0.6554(3) -0.1902(2) -0.3686(6) 0.073(1) Uani d . 1.00 . C16 -0.6433(3) -0.2521(2) -0.4082(5) 0.055(1) Uani d . 1.00 . C17 -0.7213(3) -0.2888(2) -0.4523(6) 0.066(1) Uani d . 1.00 . C18 -0.7097(3) -0.3480(2) -0.4918(6) 0.062(1) Uani d . 1.00 . C19 -0.6174(3) -0.3735(2) -0.4915(5) 0.053(1) Uani d . 1.00 . C20 -0.4574(3) -0.4502(2) -0.2789(5) 0.053(1) Uani d . 1.00 . C21 -0.5014(3) -0.4081(1) -0.1532(5) 0.051(1) Uani d . 1.00 . C22 -0.4445(3) -0.3623(2) -0.0804(5) 0.056(1) Uani d . 1.00 . C23 -0.3458(3) -0.3541(2) -0.1162(6) 0.066(1) Uani d . 1.00 . C24 -0.2960(3) -0.3079(2) -0.0439(7) 0.082(2) Uani d . 1.00 . C25 -0.3405(4) -0.2678(2) 0.0677(7) 0.087(2) Uani d . 1.00 . C26 -0.4322(4) -0.2756(2) 0.1090(6) 0.081(2) Uani d . 1.00 . C27 -0.4886(3) -0.3230(2) 0.0379(5) 0.063(1) Uani d . 1.00 . C28 -0.5832(4) -0.3303(2) 0.0791(6) 0.075(1) Uani d . 1.00 . C29 -0.6388(3) -0.3766(2) 0.0113(5) 0.065(1) Uani d . 1.00 . C30 -0.7376(3) -0.3838(2) 0.0504(6) 0.087(2) Uani d . 1.00 . C31 -0.7906(3) -0.4276(2) -0.0207(7) 0.098(2) Uani d . 1.00 . C32 -0.7493(3) -0.4685(2) -0.1345(7) 0.085(2) Uani d . 1.00 . C33 -0.6555(3) -0.4636(2) -0.1763(5) 0.069(1) Uani d . 1.00 . C34 -0.5972(3) -0.4170(2) -0.1063(5) 0.053(1) Uani d . 1.00 . H1 -0.3340 -0.4351 -0.6315 0.0592 Uiso calc . 1.00 . H2 -0.2332 -0.4440 -0.4042 0.0723 Uiso calc . 1.00 . H3 -0.2273 -0.4982 -0.5200 0.0759 Uiso calc . 1.00 . H4 -0.2782 -0.5064 -0.3496 0.0609 Uiso calc . 1.00 . H5 -0.4759 -0.4592 -0.7910 0.0853 Uiso calc . 1.00 . H6 -0.5541 -0.5396 -0.9312 0.0862 Uiso calc . 1.00 . H7 -0.5436 -0.6411 -0.8299 0.1075 Uiso calc . 1.00 . H8 -0.4387 -0.6592 -0.6141 0.0945 Uiso calc . 1.00 . H9 -0.3594 -0.5832 -0.4661 0.0824 Uiso calc . 1.00 . H10 -0.4089 -0.2571 -0.3406 0.0558 Uiso calc . 1.00 . H11 -0.4336 -0.1540 -0.2817 0.0920 Uiso calc . 1.00 . H12 -0.5934 -0.1105 -0.3033 0.0893 Uiso calc . 1.00 . H13 -0.7191 -0.1724 -0.3684 0.0685 Uiso calc . 1.00 . H14 -0.7843 -0.2721 -0.4457 0.0739 Uiso calc . 1.00 . H15 -0.7644 -0.3729 -0.5158 0.0772 Uiso calc . 1.00 . H16 -0.6113 -0.4150 -0.5301 0.0475 Uiso calc . 1.00 . H17 -0.3093 -0.3792 -0.2020 0.0606 Uiso calc . 1.00 . H18 -0.2273 -0.3026 -0.0825 0.1034 Uiso calc . 1.00 . H19 -0.2967 -0.2343 0.1361 0.1073 Uiso calc . 1.00 . H20 -0.4577 -0.2479 0.1872 0.0897 Uiso calc . 1.00 . H21 -0.6157 -0.3045 0.1608 0.0914 Uiso calc . 1.00 . H22 -0.7670 -0.3585 0.1381 0.0967 Uiso calc . 1.00 . H23 -0.8570 -0.4323 0.0099 0.1078 Uiso calc . 1.00 . H24 -0.7854 -0.5023 -0.1870 0.0942 Uiso calc . 1.00 . H25 -0.6327 -0.4944 -0.2585 0.0653 Uiso calc . 1.00 . 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) 0.057(2) 0.062(2) 0.104(3) 0.006(1) 0.026(2) 0.022(2) O(2) 0.097(2) 0.045(1) 0.071(2) 0.017(2) 0.015(2) 0.009(1) N(1) 0.045(2) 0.044(1) 0.052(2) 0.006(1) 0.007(2) 0.004(1) C(1) 0.047(2) 0.057(2) 0.062(2) 0.008(2) 0.011(2) 0.000(2) C(2) 0.051(2) 0.083(3) 0.085(3) 0.018(2) -0.002(2) -0.019(3) C(3) 0.045(2) 0.054(2) 0.052(2) 0.008(2) 0.004(2) -0.002(2) C(4) 0.067(3) 0.071(3) 0.069(3) 0.006(2) -0.009(3) 0.008(3) C(5) 0.084(3) 0.098(3) 0.068(3) -0.004(3) -0.024(3) 0.001(3) C(6) 0.099(4) 0.080(3) 0.084(4) -0.011(3) -0.010(3) -0.016(3) C(7) 0.101(4) 0.054(2) 0.090(4) 0.005(3) -0.016(3) -0.003(3) C(8) 0.076(3) 0.060(2) 0.068(3) 0.016(2) -0.011(2) -0.002(2) C(9) 0.049(2) 0.048(2) 0.057(2) 0.002(2) 0.001(2) 0.004(2) C(10) 0.045(2) 0.047(2) 0.050(2) 0.005(2) 0.000(2) 0.006(2) C(11) 0.048(2) 0.049(2) 0.050(2) 0.005(2) -0.001(2) 0.007(2) C(12) 0.054(2) 0.057(2) 0.067(3) -0.001(2) -0.004(2) 0.010(2) C(13) 0.078(3) 0.057(2) 0.084(3) -0.007(2) -0.007(3) 0.002(2) C(14) 0.092(3) 0.053(2) 0.091(4) 0.006(2) 0.009(3) -0.006(3) C(15) 0.069(3) 0.065(3) 0.085(3) 0.026(2) 0.006(3) 0.008(3) C(16) 0.053(2) 0.057(2) 0.056(2) 0.011(2) 0.004(2) 0.008(2) C(17) 0.048(2) 0.076(3) 0.074(3) 0.017(2) -0.005(2) 0.004(3) C(18) 0.043(2) 0.078(3) 0.066(3) -0.004(2) -0.006(2) 0.000(2) C(19) 0.051(2) 0.051(2) 0.057(2) 0.000(2) -0.003(2) 0.002(2) C(20) 0.050(2) 0.050(2) 0.060(2) 0.004(2) 0.002(2) -0.002(2) C(21) 0.057(2) 0.045(2) 0.050(2) 0.013(2) 0.005(2) 0.005(2) C(22) 0.068(3) 0.044(2) 0.055(2) 0.012(2) -0.014(2) 0.006(2) C(23) 0.061(3) 0.066(3) 0.072(3) 0.006(2) -0.013(2) -0.001(2) C(24) 0.078(3) 0.075(3) 0.094(4) -0.002(2) -0.033(3) 0.006(3) C(25) 0.119(4) 0.062(3) 0.080(4) -0.004(3) -0.037(4) -0.007(3) C(26) 0.126(4) 0.056(2) 0.060(3) 0.021(3) -0.022(3) -0.005(2) C(27) 0.087(3) 0.050(2) 0.051(2) 0.018(2) -0.005(2) 0.001(2) C(28) 0.100(4) 0.069(3) 0.054(3) 0.034(3) 0.001(3) 0.002(2) C(29) 0.069(3) 0.073(3) 0.053(3) 0.022(2) 0.012(2) 0.016(2) C(30) 0.077(3) 0.108(4) 0.075(4) 0.029(3) 0.022(3) 0.019(3) C(31) 0.066(3) 0.125(4) 0.104(5) 0.015(3) 0.028(3) 0.036(4) C(32) 0.066(3) 0.087(3) 0.101(4) -0.009(3) 0.008(3) 0.025(3) C(33) 0.068(3) 0.068(3) 0.070(3) -0.003(2) 0.006(2) 0.009(2) C(34) 0.055(2) 0.052(2) 0.051(2) 0.009(2) 0.008(2) 0.013(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.044(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1864 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0399 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0384 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.647 _refine_ls_shift/esd_max 0.0090 _refine_ls_shift/esd_mean 0.0020 _refine_diff_density_min -0.11 _refine_diff_density_max 0.11 #------------------------------------------------------------------------------ _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 O(1) N(1) 2.272(4) 1_555 1_555 yes O(1) C(1) 2.753(4) 1_555 1_555 yes O(1) C(9) 1.213(4) 1_555 1_555 yes O(1) C(10) 2.364(4) 1_555 1_555 yes O(1) C(11) 2.955(4) 1_555 1_555 yes O(1) C(12) 2.985(5) 1_555 1_555 yes O(1) C(15) 3.284(5) 1_555 3_544 yes O(1) C(19) 3.431(4) 1_555 1_555 yes O(1) C(20) 3.479(4) 1_555 1_555 yes O(1) C(25) 3.498(6) 1_555 1_554 yes O(1) C(26) 3.158(6) 1_555 1_554 yes O(2) N(1) 2.263(4) 1_555 1_555 yes O(2) C(1) 2.780(5) 1_555 1_555 yes O(2) C(2) 3.026(5) 1_555 1_555 yes O(2) C(3) 3.031(5) 1_555 1_555 yes O(2) C(8) 3.053(5) 1_555 1_555 yes O(2) C(14) 3.408(5) 1_555 4_444 yes O(2) C(20) 1.212(4) 1_555 1_555 yes O(2) C(21) 2.368(4) 1_555 1_555 yes O(2) C(22) 3.395(4) 1_555 1_555 yes O(2) C(33) 3.112(5) 1_555 1_555 yes O(2) C(34) 3.067(4) 1_555 1_555 yes N(1) C(1) 1.500(4) 1_555 1_555 yes N(1) C(2) 2.510(4) 1_555 1_555 yes N(1) C(3) 2.479(4) 1_555 1_555 yes N(1) C(4) 3.180(5) 1_555 1_555 yes N(1) C(8) 3.451(5) 1_555 1_555 yes N(1) C(9) 1.418(4) 1_555 1_555 yes N(1) C(10) 2.490(4) 1_555 1_555 yes N(1) C(19) 2.959(4) 1_555 1_555 yes N(1) C(20) 1.387(4) 1_555 1_555 yes N(1) C(21) 2.486(5) 1_555 1_555 yes N(1) C(22) 3.148(5) 1_555 1_555 yes N(1) C(23) 3.179(5) 1_555 1_555 yes N(1) C(34) 3.536(4) 1_555 1_555 yes C(1) C(2) 1.528(5) 1_555 1_555 yes C(1) C(3) 1.512(5) 1_555 1_555 yes C(1) C(4) 2.500(6) 1_555 1_555 yes C(1) C(8) 2.544(5) 1_555 1_555 yes C(1) C(9) 2.478(5) 1_555 1_555 yes C(1) C(20) 2.497(5) 1_555 1_555 yes C(2) C(3) 2.576(5) 1_555 1_555 yes C(2) C(8) 2.992(6) 1_555 1_555 yes C(2) C(9) 3.509(5) 1_555 1_555 yes C(2) C(20) 3.046(5) 1_555 1_555 yes C(3) C(4) 1.393(5) 1_555 1_555 yes C(3) C(5) 2.405(6) 1_555 1_555 yes C(3) C(6) 2.780(6) 1_555 1_555 yes C(3) C(7) 2.398(5) 1_555 1_555 yes C(3) C(8) 1.379(5) 1_555 1_555 yes C(3) C(9) 3.506(5) 1_555 1_555 yes C(3) C(20) 3.137(5) 1_555 1_555 yes C(4) C(5) 1.372(6) 1_555 1_555 yes C(4) C(6) 2.387(6) 1_555 1_555 yes C(4) C(7) 2.739(6) 1_555 1_555 yes C(4) C(8) 2.376(6) 1_555 1_555 yes C(5) C(6) 1.384(6) 1_555 1_555 yes C(5) C(7) 2.369(6) 1_555 1_555 yes C(5) C(8) 2.746(6) 1_555 1_555 yes C(6) C(7) 1.358(6) 1_555 1_555 yes C(6) C(8) 2.380(6) 1_555 1_555 yes C(7) C(8) 1.379(5) 1_555 1_555 yes C(9) C(10) 1.484(4) 1_555 1_555 yes C(9) C(11) 2.516(5) 1_555 1_555 yes C(9) C(12) 2.968(5) 1_555 1_555 yes C(9) C(19) 2.452(5) 1_555 1_555 yes C(9) C(20) 2.470(5) 1_555 1_555 yes C(9) C(21) 2.892(5) 1_555 1_555 yes C(9) C(22) 3.194(6) 1_555 1_555 yes C(9) C(23) 3.215(6) 1_555 1_555 yes C(10) C(11) 1.429(4) 1_555 1_555 yes C(10) C(12) 2.510(5) 1_555 1_555 yes C(10) C(16) 2.433(5) 1_555 1_555 yes C(10) C(17) 2.773(5) 1_555 1_555 yes C(10) C(18) 2.408(5) 1_555 1_555 yes C(10) C(19) 1.362(5) 1_555 1_555 yes C(10) C(20) 3.034(5) 1_555 1_555 yes C(10) C(21) 2.886(5) 1_555 1_555 yes C(10) C(22) 3.309(5) 1_555 1_555 yes C(10) C(34) 3.359(5) 1_555 1_555 yes C(11) C(12) 1.412(5) 1_555 1_555 yes C(11) C(13) 2.412(5) 1_555 1_555 yes C(11) C(14) 2.807(5) 1_555 1_555 yes C(11) C(15) 2.436(5) 1_555 1_555 yes C(11) C(16) 1.416(4) 1_555 1_555 yes C(11) C(17) 2.439(5) 1_555 1_555 yes C(11) C(18) 2.815(5) 1_555 1_555 yes C(11) C(19) 2.428(5) 1_555 1_555 yes C(12) C(13) 1.360(5) 1_555 1_555 yes C(12) C(14) 2.398(5) 1_555 1_555 yes C(12) C(15) 2.765(5) 1_555 1_555 yes C(12) C(16) 2.425(5) 1_555 1_555 yes C(12) C(22) 3.511(5) 1_555 1_555 yes C(13) C(14) 1.392(6) 1_555 1_555 yes C(13) C(15) 2.378(6) 1_555 1_555 yes C(13) C(16) 2.781(6) 1_555 1_555 yes C(14) C(15) 1.363(6) 1_555 1_555 yes C(14) C(16) 2.420(5) 1_555 1_555 yes C(15) C(16) 1.413(5) 1_555 1_555 yes C(15) C(17) 2.458(6) 1_555 1_555 yes C(16) C(17) 1.405(5) 1_555 1_555 yes C(16) C(18) 2.408(5) 1_555 1_555 yes C(16) C(19) 2.785(5) 1_555 1_555 yes C(17) C(18) 1.355(5) 1_555 1_555 yes C(17) C(19) 2.388(5) 1_555 1_555 yes C(18) C(19) 1.408(5) 1_555 1_555 yes C(19) C(20) 3.289(5) 1_555 1_555 yes C(19) C(21) 3.269(5) 1_555 1_555 yes C(19) C(33) 3.274(6) 1_555 1_555 yes C(19) C(34) 3.269(6) 1_555 1_555 yes C(20) C(21) 1.508(5) 1_555 1_555 yes C(20) C(22) 2.524(5) 1_555 1_555 yes C(20) C(23) 2.943(6) 1_555 1_555 yes C(20) C(33) 2.908(6) 1_555 1_555 yes C(20) C(34) 2.511(5) 1_555 1_555 yes C(21) C(22) 1.414(5) 1_555 1_555 yes C(21) C(23) 2.500(6) 1_555 1_555 yes C(21) C(27) 2.437(5) 1_555 1_555 yes C(21) C(28) 2.788(6) 1_555 1_555 yes C(21) C(29) 2.438(5) 1_555 1_555 yes C(21) C(33) 2.486(5) 1_555 1_555 yes C(21) C(34) 1.407(5) 1_555 1_555 yes C(22) C(23) 1.423(5) 1_555 1_555 yes C(22) C(24) 2.418(6) 1_555 1_555 yes C(22) C(25) 2.809(6) 1_555 1_555 yes C(22) C(26) 2.455(6) 1_555 1_555 yes C(22) C(27) 1.430(5) 1_555 1_555 yes C(22) C(28) 2.433(6) 1_555 1_555 yes C(22) C(29) 2.835(6) 1_555 1_555 yes C(22) C(34) 2.463(6) 1_555 1_555 yes C(23) C(24) 1.366(5) 1_555 1_555 yes C(23) C(25) 2.417(6) 1_555 1_555 yes C(23) C(26) 2.789(6) 1_555 1_555 yes C(23) C(27) 2.453(6) 1_555 1_555 yes C(24) C(25) 1.408(6) 1_555 1_555 yes C(24) C(26) 2.381(7) 1_555 1_555 yes C(24) C(27) 2.795(6) 1_555 1_555 yes C(25) C(26) 1.338(6) 1_555 1_555 yes C(25) C(27) 2.415(7) 1_555 1_555 yes C(26) C(27) 1.430(6) 1_555 1_555 yes C(26) C(28) 2.445(7) 1_555 1_555 yes C(27) C(28) 1.374(6) 1_555 1_555 yes C(27) C(29) 2.421(6) 1_555 1_555 yes C(27) C(34) 2.824(6) 1_555 1_555 yes C(28) C(29) 1.395(6) 1_555 1_555 yes C(28) C(30) 2.473(7) 1_555 1_555 yes C(28) C(34) 2.438(6) 1_555 1_555 yes C(29) C(30) 1.427(6) 1_555 1_555 yes C(29) C(31) 2.418(7) 1_555 1_555 yes C(29) C(32) 2.809(7) 1_555 1_555 yes C(29) C(33) 2.457(6) 1_555 1_555 yes C(29) C(34) 1.428(5) 1_555 1_555 yes C(30) C(31) 1.347(7) 1_555 1_555 yes C(30) C(32) 2.398(7) 1_555 1_555 yes C(30) C(33) 2.788(6) 1_555 1_555 yes C(30) C(34) 2.449(6) 1_555 1_555 yes C(31) C(32) 1.411(7) 1_555 1_555 yes C(31) C(33) 2.405(6) 1_555 1_555 yes C(31) C(34) 2.802(6) 1_555 1_555 yes C(32) C(33) 1.359(5) 1_555 1_555 yes C(32) C(34) 2.422(6) 1_555 1_555 yes C(33) C(34) 1.428(5) 1_555 1_555 yes #------------------------------------------------------------------------------ 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 N(1) O(1) C(1) 33.0(1) 1_555 1_555 1_555 yes N(1) O(1) C(9) 33.0(2) 1_555 1_555 1_555 yes N(1) O(1) C(10) 64.9(1) 1_555 1_555 1_555 yes N(1) O(1) C(11) 89.7(1) 1_555 1_555 1_555 yes N(1) O(1) C(12) 105.4(1) 1_555 1_555 1_555 yes N(1) O(1) C(15) 120.9(1) 1_555 1_555 3_544 yes N(1) O(1) C(19) 58.4(1) 1_555 1_555 1_555 yes N(1) O(1) C(20) 13.95(10) 1_555 1_555 1_555 yes N(1) O(1) C(25) 143.9(2) 1_555 1_555 1_554 yes N(1) O(1) C(26) 133.6(2) 1_555 1_555 1_554 yes N(1) O(1) H(1) 54.18(9) 1_555 1_555 1_555 no N(1) O(1) H(2) 54.35(8) 1_555 1_555 1_555 no N(1) O(1) H(10) 105.8(1) 1_555 1_555 1_555 no N(1) O(1) H(13) 117.8(1) 1_555 1_555 3_544 no N(1) O(1) H(14) 152.6(2) 1_555 1_555 3_544 no N(1) O(1) H(17) 56.33(10) 1_555 1_555 1_555 no N(1) O(1) H(20) 138.7(1) 1_555 1_555 1_554 no C(1) O(1) C(9) 64.2(2) 1_555 1_555 1_555 yes C(1) O(1) C(10) 94.2(1) 1_555 1_555 1_555 yes C(1) O(1) C(11) 121.4(1) 1_555 1_555 1_555 yes C(1) O(1) C(12) 138.0(2) 1_555 1_555 1_555 yes C(1) O(1) C(15) 95.1(1) 1_555 1_555 3_544 yes C(1) O(1) C(19) 82.6(1) 1_555 1_555 1_555 yes C(1) O(1) C(20) 45.4(1) 1_555 1_555 1_555 yes C(1) O(1) C(25) 117.3(2) 1_555 1_555 1_554 yes C(1) O(1) C(26) 119.6(2) 1_555 1_555 1_554 yes C(1) O(1) H(1) 21.58(8) 1_555 1_555 1_555 no C(1) O(1) H(2) 38.70(8) 1_555 1_555 1_555 no C(1) O(1) H(10) 134.2(2) 1_555 1_555 1_555 no C(1) O(1) H(13) 90.0(1) 1_555 1_555 3_544 no C(1) O(1) H(14) 144.4(1) 1_555 1_555 3_544 no C(1) O(1) H(17) 68.5(1) 1_555 1_555 1_555 no C(1) O(1) H(20) 134.8(2) 1_555 1_555 1_554 no C(9) O(1) C(10) 32.1(2) 1_555 1_555 1_555 yes C(9) O(1) C(11) 57.3(2) 1_555 1_555 1_555 yes C(9) O(1) C(12) 77.5(2) 1_555 1_555 1_555 yes C(9) O(1) C(15) 151.2(3) 1_555 1_555 3_544 yes C(9) O(1) C(19) 29.7(2) 1_555 1_555 1_555 yes C(9) O(1) C(20) 27.7(2) 1_555 1_555 1_555 yes C(9) O(1) C(25) 140.7(3) 1_555 1_555 1_554 yes C(9) O(1) C(26) 119.2(3) 1_555 1_555 1_554 yes C(9) O(1) H(1) 83.4(2) 1_555 1_555 1_555 no C(9) O(1) H(2) 85.2(2) 1_555 1_555 1_555 no C(9) O(1) H(10) 84.5(2) 1_555 1_555 1_555 no C(9) O(1) H(13) 149.9(3) 1_555 1_555 3_544 no C(9) O(1) H(14) 141.8(3) 1_555 1_555 3_544 no C(9) O(1) H(17) 68.6(2) 1_555 1_555 1_555 no C(9) O(1) H(20) 114.4(2) 1_555 1_555 1_554 no C(10) O(1) C(11) 28.5(1) 1_555 1_555 1_555 yes C(10) O(1) C(12) 54.5(1) 1_555 1_555 1_555 yes C(10) O(1) C(15) 167.1(2) 1_555 1_555 3_544 yes C(10) O(1) C(19) 17.1(1) 1_555 1_555 1_555 yes C(10) O(1) C(20) 58.9(1) 1_555 1_555 1_555 yes C(10) O(1) C(25) 117.6(2) 1_555 1_555 1_554 yes C(10) O(1) C(26) 95.4(2) 1_555 1_555 1_554 yes C(10) O(1) H(1) 110.2(1) 1_555 1_555 1_555 no C(10) O(1) H(2) 116.7(1) 1_555 1_555 1_555 no C(10) O(1) H(10) 68.4(1) 1_555 1_555 1_555 no C(10) O(1) H(13) 174.1(2) 1_555 1_555 3_544 no C(10) O(1) H(14) 118.5(1) 1_555 1_555 3_544 no C(10) O(1) H(17) 89.3(1) 1_555 1_555 1_555 no C(10) O(1) H(20) 85.4(1) 1_555 1_555 1_554 no C(11) O(1) C(12) 27.50(9) 1_555 1_555 1_555 yes C(11) O(1) C(15) 139.7(1) 1_555 1_555 3_544 yes C(11) O(1) C(19) 43.90(10) 1_555 1_555 1_555 yes C(11) O(1) C(20) 80.2(1) 1_555 1_555 1_555 yes C(11) O(1) C(25) 106.2(1) 1_555 1_555 1_554 yes C(11) O(1) C(26) 88.1(1) 1_555 1_555 1_554 yes C(11) O(1) H(1) 138.7(1) 1_555 1_555 1_555 no C(11) O(1) H(2) 132.4(1) 1_555 1_555 1_555 no C(11) O(1) H(10) 44.18(8) 1_555 1_555 1_555 no C(11) O(1) H(13) 146.2(1) 1_555 1_555 3_544 no C(11) O(1) H(14) 89.97(10) 1_555 1_555 3_544 no C(11) O(1) H(17) 92.0(1) 1_555 1_555 1_555 no C(11) O(1) H(20) 72.74(9) 1_555 1_555 1_554 no C(12) O(1) C(15) 112.9(1) 1_555 1_555 3_544 yes C(12) O(1) C(19) 70.9(1) 1_555 1_555 1_555 yes C(12) O(1) C(20) 92.6(1) 1_555 1_555 1_555 yes C(12) O(1) C(25) 102.9(1) 1_555 1_555 1_554 yes C(12) O(1) C(26) 93.1(1) 1_555 1_555 1_554 yes C(12) O(1) H(1) 159.6(1) 1_555 1_555 1_555 no C(12) O(1) H(2) 126.1(1) 1_555 1_555 1_555 no C(12) O(1) H(10) 18.18(8) 1_555 1_555 1_555 no C(12) O(1) H(13) 119.8(1) 1_555 1_555 3_544 no C(12) O(1) H(14) 65.59(9) 1_555 1_555 3_544 no C(12) O(1) H(17) 82.6(1) 1_555 1_555 1_555 no C(12) O(1) H(20) 75.63(10) 1_555 1_555 1_554 no C(15) O(1) C(19) 175.7(2) 3_544 1_555 1_555 yes C(15) O(1) C(20) 123.7(1) 3_544 1_555 1_555 yes C(15) O(1) C(25) 65.5(1) 3_544 1_555 1_554 yes C(15) O(1) C(26) 87.8(2) 3_544 1_555 1_554 yes C(15) O(1) H(1) 81.1(1) 3_544 1_555 1_555 no C(15) O(1) H(2) 66.82(9) 3_544 1_555 1_555 no C(15) O(1) H(10) 98.7(1) 3_544 1_555 1_555 no C(15) O(1) H(13) 6.97(8) 3_544 1_555 3_544 no C(15) O(1) H(14) 50.55(8) 3_544 1_555 3_544 no C(15) O(1) H(17) 85.7(1) 3_544 1_555 1_555 no C(15) O(1) H(20) 94.4(1) 3_544 1_555 1_554 no C(19) O(1) C(20) 56.85(9) 1_555 1_555 1_555 yes C(19) O(1) C(25) 112.4(1) 1_555 1_555 1_554 yes C(19) O(1) C(26) 90.2(1) 1_555 1_555 1_554 yes C(19) O(1) H(1) 95.7(1) 1_555 1_555 1_555 no C(19) O(1) H(2) 112.72(9) 1_555 1_555 1_555 no C(19) O(1) H(10) 85.41(9) 1_555 1_555 1_555 no C(19) O(1) H(13) 168.9(1) 1_555 1_555 3_544 no C(19) O(1) H(14) 132.3(1) 1_555 1_555 3_544 no C(19) O(1) H(17) 96.75(10) 1_555 1_555 1_555 no C(19) O(1) H(20) 84.78(9) 1_555 1_555 1_554 no C(20) O(1) C(25) 157.0(1) 1_555 1_555 1_554 yes C(20) O(1) C(26) 142.2(2) 1_555 1_555 1_554 yes C(20) O(1) H(1) 66.96(8) 1_555 1_555 1_555 no C(20) O(1) H(2) 57.80(7) 1_555 1_555 1_555 no C(20) O(1) H(10) 91.9(1) 1_555 1_555 1_555 no C(20) O(1) H(13) 122.3(1) 1_555 1_555 3_544 no C(20) O(1) H(14) 141.2(1) 1_555 1_555 3_544 no C(20) O(1) H(17) 47.32(8) 1_555 1_555 1_555 no C(20) O(1) H(20) 141.5(1) 1_555 1_555 1_554 no C(25) O(1) C(26) 22.4(1) 1_554 1_555 1_554 yes C(25) O(1) H(1) 96.4(1) 1_554 1_555 1_555 no C(25) O(1) H(2) 121.3(1) 1_554 1_555 1_555 no C(25) O(1) H(10) 108.2(1) 1_554 1_555 1_555 no C(25) O(1) H(13) 63.8(1) 1_554 1_555 3_544 no C(25) O(1) H(14) 61.66(9) 1_554 1_555 3_544 no C(25) O(1) H(17) 150.6(1) 1_554 1_555 1_555 no C(25) O(1) H(20) 33.78(9) 1_554 1_555 1_554 no C(26) O(1) H(1) 102.6(1) 1_554 1_555 1_555 no C(26) O(1) H(2) 138.8(1) 1_554 1_555 1_555 no C(26) O(1) H(10) 104.4(1) 1_554 1_555 1_555 no C(26) O(1) H(13) 86.2(1) 1_554 1_555 3_544 no C(26) O(1) H(14) 73.8(1) 1_554 1_555 3_544 no C(26) O(1) H(17) 170.1(1) 1_554 1_555 1_555 no C(26) O(1) H(20) 17.42(8) 1_554 1_555 1_554 no H(1) O(1) H(2) 44.02(5) 1_555 1_555 1_555 no H(1) O(1) H(10) 153.0(1) 1_555 1_555 1_555 no H(1) O(1) H(13) 74.89(7) 1_555 1_555 3_544 no H(1) O(1) H(14) 131.3(1) 1_555 1_555 3_544 no H(1) O(1) H(17) 83.86(8) 1_555 1_555 1_555 no H(1) O(1) H(20) 119.6(1) 1_555 1_555 1_554 no H(2) O(1) H(10) 110.9(1) 1_555 1_555 1_555 no H(2) O(1) H(13) 64.64(6) 1_555 1_555 3_544 no H(2) O(1) H(14) 108.30(9) 1_555 1_555 3_544 no H(2) O(1) H(17) 43.75(4) 1_555 1_555 1_555 no H(2) O(1) H(20) 154.90(10) 1_555 1_555 1_554 no H(10) O(1) H(13) 105.7(1) 1_555 1_555 3_544 no H(10) O(1) H(14) 57.33(6) 1_555 1_555 3_544 no H(10) O(1) H(17) 69.24(8) 1_555 1_555 1_555 no H(10) O(1) H(20) 87.44(7) 1_555 1_555 1_554 no H(13) O(1) H(14) 56.49(5) 3_544 1_555 3_544 no H(13) O(1) H(17) 88.26(9) 3_544 1_555 1_555 no H(13) O(1) H(20) 94.62(9) 3_544 1_555 1_554 no H(14) O(1) H(17) 96.27(9) 3_544 1_555 1_555 no H(14) O(1) H(20) 66.53(6) 3_544 1_555 1_554 no H(17) O(1) H(20) 156.4(1) 1_555 1_555 1_554 no N(1) O(2) C(1) 32.62(10) 1_555 1_555 1_555 yes N(1) O(2) C(2) 54.4(1) 1_555 1_555 1_555 yes N(1) O(2) C(3) 53.5(1) 1_555 1_555 1_555 yes N(1) O(2) C(8) 79.4(1) 1_555 1_555 1_555 yes N(1) O(2) C(14) 147.0(2) 1_555 1_555 4_444 yes N(1) O(2) C(20) 31.7(2) 1_555 1_555 1_555 yes N(1) O(2) C(21) 64.9(1) 1_555 1_555 1_555 yes N(1) O(2) C(22) 64.0(1) 1_555 1_555 1_555 yes N(1) O(2) C(33) 91.2(1) 1_555 1_555 1_555 yes N(1) O(2) C(34) 81.6(1) 1_555 1_555 1_555 yes N(1) O(2) H(2) 51.53(9) 1_555 1_555 1_555 no N(1) O(2) H(3) 106.3(1) 1_555 1_555 2_445 no N(1) O(2) H(4) 72.0(1) 1_555 1_555 1_555 no N(1) O(2) H(6) 142.3(1) 1_555 1_555 1_556 no N(1) O(2) H(9) 90.9(1) 1_555 1_555 1_555 no N(1) O(2) H(12) 143.7(1) 1_555 1_555 4_444 no N(1) O(2) H(17) 51.99(9) 1_555 1_555 1_555 no N(1) O(2) H(25) 92.5(1) 1_555 1_555 1_555 no C(1) O(2) C(2) 30.1(1) 1_555 1_555 1_555 yes C(1) O(2) C(3) 29.76(10) 1_555 1_555 1_555 yes C(1) O(2) C(8) 51.5(1) 1_555 1_555 1_555 yes C(1) O(2) C(14) 115.0(1) 1_555 1_555 4_444 yes C(1) O(2) C(20) 63.9(2) 1_555 1_555 1_555 yes C(1) O(2) C(21) 96.7(1) 1_555 1_555 1_555 yes C(1) O(2) C(22) 91.5(1) 1_555 1_555 1_555 yes C(1) O(2) C(33) 118.2(1) 1_555 1_555 1_555 yes C(1) O(2) C(34) 114.0(1) 1_555 1_555 1_555 yes C(1) O(2) H(2) 36.86(8) 1_555 1_555 1_555 no C(1) O(2) H(3) 98.8(1) 1_555 1_555 2_445 no C(1) O(2) H(4) 47.16(9) 1_555 1_555 1_555 no C(1) O(2) H(6) 174.8(1) 1_555 1_555 1_556 no C(1) O(2) H(9) 59.11(9) 1_555 1_555 1_555 no C(1) O(2) H(12) 111.1(1) 1_555 1_555 4_444 no C(1) O(2) H(17) 64.71(9) 1_555 1_555 1_555 no C(1) O(2) H(25) 112.4(1) 1_555 1_555 1_555 no C(2) O(2) C(3) 50.3(1) 1_555 1_555 1_555 yes C(2) O(2) C(8) 59.0(1) 1_555 1_555 1_555 yes C(2) O(2) C(14) 100.7(1) 1_555 1_555 4_444 yes C(2) O(2) C(20) 79.4(2) 1_555 1_555 1_555 yes C(2) O(2) C(21) 105.9(1) 1_555 1_555 1_555 yes C(2) O(2) C(22) 91.9(1) 1_555 1_555 1_555 yes C(2) O(2) C(33) 145.6(1) 1_555 1_555 1_555 yes C(2) O(2) C(34) 130.6(1) 1_555 1_555 1_555 yes C(2) O(2) H(2) 14.43(8) 1_555 1_555 1_555 no C(2) O(2) H(3) 69.9(1) 1_555 1_555 2_445 no C(2) O(2) H(4) 17.92(8) 1_555 1_555 1_555 no C(2) O(2) H(6) 153.4(1) 1_555 1_555 1_556 no C(2) O(2) H(9) 54.55(9) 1_555 1_555 1_555 no C(2) O(2) H(12) 94.7(1) 1_555 1_555 4_444 no C(2) O(2) H(17) 55.49(9) 1_555 1_555 1_555 no C(2) O(2) H(25) 142.6(1) 1_555 1_555 1_555 no C(3) O(2) C(8) 26.20(10) 1_555 1_555 1_555 yes C(3) O(2) C(14) 94.5(1) 1_555 1_555 4_444 yes C(3) O(2) C(20) 83.7(3) 1_555 1_555 1_555 yes C(3) O(2) C(21) 115.9(1) 1_555 1_555 1_555 yes C(3) O(2) C(22) 117.4(1) 1_555 1_555 1_555 yes C(3) O(2) C(33) 110.9(1) 1_555 1_555 1_555 yes C(3) O(2) C(34) 121.7(1) 1_555 1_555 1_555 yes C(3) O(2) H(2) 62.23(9) 1_555 1_555 1_555 no C(3) O(2) H(3) 117.8(1) 1_555 1_555 2_445 no C(3) O(2) H(4) 61.30(9) 1_555 1_555 1_555 no C(3) O(2) H(6) 151.4(1) 1_555 1_555 1_556 no C(3) O(2) H(9) 41.77(8) 1_555 1_555 1_555 no C(3) O(2) H(12) 93.1(1) 1_555 1_555 4_444 no C(3) O(2) H(17) 94.5(1) 1_555 1_555 1_555 no C(3) O(2) H(25) 97.7(1) 1_555 1_555 1_555 no C(8) O(2) C(14) 68.3(1) 1_555 1_555 4_444 yes C(8) O(2) C(20) 109.8(3) 1_555 1_555 1_555 yes C(8) O(2) C(21) 141.7(2) 1_555 1_555 1_555 yes C(8) O(2) C(22) 142.7(1) 1_555 1_555 1_555 yes C(8) O(2) C(33) 119.2(1) 1_555 1_555 1_555 yes C(8) O(2) C(34) 139.9(1) 1_555 1_555 1_555 yes C(8) O(2) H(2) 73.30(10) 1_555 1_555 1_555 no C(8) O(2) H(3) 110.6(1) 1_555 1_555 2_445 no C(8) O(2) H(4) 61.21(10) 1_555 1_555 1_555 no C(8) O(2) H(6) 131.8(1) 1_555 1_555 1_556 no C(8) O(2) H(9) 19.42(7) 1_555 1_555 1_555 no C(8) O(2) H(12) 67.11(9) 1_555 1_555 4_444 no C(8) O(2) H(17) 112.8(1) 1_555 1_555 1_555 no C(8) O(2) H(25) 102.2(1) 1_555 1_555 1_555 no C(14) O(2) C(20) 177.5(3) 4_444 1_555 1_555 yes C(14) O(2) C(21) 148.1(2) 4_444 1_555 1_555 yes C(14) O(2) C(22) 146.0(1) 4_444 1_555 1_555 yes C(14) O(2) C(33) 110.2(1) 4_444 1_555 1_555 yes C(14) O(2) C(34) 128.1(1) 4_444 1_555 1_555 yes C(14) O(2) H(2) 109.9(1) 4_444 1_555 1_555 no C(14) O(2) H(3) 79.8(1) 4_444 1_555 2_445 no C(14) O(2) H(4) 86.1(1) 4_444 1_555 1_555 no C(14) O(2) H(6) 69.80(10) 4_444 1_555 1_556 no C(14) O(2) H(9) 56.10(10) 4_444 1_555 1_555 no C(14) O(2) H(12) 6.90(8) 4_444 1_555 4_444 no C(14) O(2) H(17) 135.9(1) 4_444 1_555 1_555 no C(14) O(2) H(25) 100.7(1) 4_444 1_555 1_555 no C(20) O(2) C(21) 33.2(2) 1_555 1_555 1_555 yes C(20) O(2) C(22) 36.4(2) 1_555 1_555 1_555 yes C(20) O(2) C(33) 69.0(2) 1_555 1_555 1_555 yes C(20) O(2) C(34) 52.1(2) 1_555 1_555 1_555 yes C(20) O(2) H(2) 70.8(2) 1_555 1_555 1_555 no C(20) O(2) H(3) 102.6(3) 1_555 1_555 2_445 no C(20) O(2) H(4) 94.5(2) 1_555 1_555 1_555 no C(20) O(2) H(6) 111.2(3) 1_555 1_555 1_556 no C(20) O(2) H(9) 122.6(3) 1_555 1_555 1_555 no C(20) O(2) H(12) 174.0(3) 1_555 1_555 4_444 no C(20) O(2) H(17) 46.1(2) 1_555 1_555 1_555 no C(20) O(2) H(25) 77.9(2) 1_555 1_555 1_555 no C(21) O(2) C(22) 19.7(1) 1_555 1_555 1_555 yes C(21) O(2) C(33) 51.8(1) 1_555 1_555 1_555 yes C(21) O(2) C(34) 26.2(1) 1_555 1_555 1_555 yes C(21) O(2) H(2) 93.5(1) 1_555 1_555 1_555 no C(21) O(2) H(3) 93.1(1) 1_555 1_555 2_445 no C(21) O(2) H(4) 116.0(1) 1_555 1_555 1_555 no C(21) O(2) H(6) 78.6(1) 1_555 1_555 1_556 no C(21) O(2) H(9) 155.8(1) 1_555 1_555 1_555 no C(21) O(2) H(12) 150.8(2) 1_555 1_555 4_444 no C(21) O(2) H(17) 55.0(1) 1_555 1_555 1_555 no C(21) O(2) H(25) 67.5(1) 1_555 1_555 1_555 no C(22) O(2) C(33) 70.9(1) 1_555 1_555 1_555 yes C(22) O(2) C(34) 44.5(1) 1_555 1_555 1_555 yes C(22) O(2) H(2) 78.11(9) 1_555 1_555 1_555 no C(22) O(2) H(3) 75.12(9) 1_555 1_555 2_445 no C(22) O(2) H(4) 98.6(1) 1_555 1_555 1_555 no C(22) O(2) H(6) 84.84(10) 1_555 1_555 1_556 no C(22) O(2) H(9) 146.4(1) 1_555 1_555 1_555 no C(22) O(2) H(12) 144.4(1) 1_555 1_555 4_444 no C(22) O(2) H(17) 37.34(8) 1_555 1_555 1_555 no C(22) O(2) H(25) 87.15(9) 1_555 1_555 1_555 no C(33) O(2) C(34) 26.71(9) 1_555 1_555 1_555 yes C(33) O(2) H(2) 139.8(1) 1_555 1_555 1_555 no C(33) O(2) H(3) 129.4(1) 1_555 1_555 2_445 no C(33) O(2) H(4) 163.0(1) 1_555 1_555 1_555 no C(33) O(2) H(6) 57.12(9) 1_555 1_555 1_556 no C(33) O(2) H(9) 135.2(1) 1_555 1_555 1_555 no C(33) O(2) H(12) 116.9(1) 1_555 1_555 4_444 no C(33) O(2) H(17) 106.55(10) 1_555 1_555 1_555 no C(33) O(2) H(25) 17.60(8) 1_555 1_555 1_555 no C(34) O(2) H(2) 119.3(1) 1_555 1_555 1_555 no C(34) O(2) H(3) 108.5(1) 1_555 1_555 2_445 no C(34) O(2) H(4) 142.1(1) 1_555 1_555 1_555 no C(34) O(2) H(6) 60.86(8) 1_555 1_555 1_556 no C(34) O(2) H(9) 159.0(1) 1_555 1_555 1_555 no C(34) O(2) H(12) 133.6(1) 1_555 1_555 4_444 no C(34) O(2) H(17) 81.07(9) 1_555 1_555 1_555 no C(34) O(2) H(25) 43.82(8) 1_555 1_555 1_555 no H(2) O(2) H(3) 62.26(5) 1_555 1_555 2_445 no H(2) O(2) H(4) 23.82(3) 1_555 1_555 1_555 no H(2) O(2) H(6) 144.8(1) 1_555 1_555 1_556 no H(2) O(2) H(9) 68.52(6) 1_555 1_555 1_555 no H(2) O(2) H(12) 103.26(9) 1_555 1_555 4_444 no H(2) O(2) H(17) 41.26(3) 1_555 1_555 1_555 no H(2) O(2) H(25) 144.03(9) 1_555 1_555 1_555 no H(3) O(2) H(4) 56.53(6) 2_445 1_555 1_555 no H(3) O(2) H(6) 83.81(7) 2_445 1_555 1_556 no H(3) O(2) H(9) 92.49(8) 2_445 1_555 1_555 no H(3) O(2) H(12) 74.43(7) 2_445 1_555 4_444 no H(3) O(2) H(17) 58.02(5) 2_445 1_555 1_555 no H(3) O(2) H(25) 144.4(1) 2_445 1_555 1_555 no H(4) O(2) H(6) 137.0(1) 1_555 1_555 1_556 no H(4) O(2) H(9) 50.17(5) 1_555 1_555 1_555 no H(4) O(2) H(12) 79.53(8) 1_555 1_555 4_444 no H(4) O(2) H(17) 61.36(6) 1_555 1_555 1_555 no H(4) O(2) H(25) 158.6(1) 1_555 1_555 1_555 no H(6) O(2) H(9) 125.48(8) 1_556 1_555 1_555 no H(6) O(2) H(12) 73.89(7) 1_556 1_555 4_444 no H(6) O(2) H(17) 113.55(8) 1_556 1_555 1_555 no H(6) O(2) H(25) 63.79(6) 1_556 1_555 1_555 no H(9) O(2) H(12) 53.05(5) 1_555 1_555 4_444 no H(9) O(2) H(17) 109.73(9) 1_555 1_555 1_555 no H(9) O(2) H(25) 117.6(1) 1_555 1_555 1_555 no H(12) O(2) H(17) 129.5(1) 4_444 1_555 1_555 no H(12) O(2) H(25) 107.6(1) 4_444 1_555 1_555 no H(17) O(2) H(25) 120.58(8) 1_555 1_555 1_555 no O(1) N(1) O(2) 164.1(2) 1_555 1_555 1_555 yes O(1) N(1) C(1) 91.4(2) 1_555 1_555 1_555 yes O(1) N(1) C(2) 96.9(1) 1_555 1_555 1_555 yes O(1) N(1) C(3) 112.2(2) 1_555 1_555 1_555 yes O(1) N(1) C(4) 98.3(1) 1_555 1_555 1_555 yes O(1) N(1) C(8) 129.7(1) 1_555 1_555 1_555 yes O(1) N(1) C(9) 27.8(2) 1_555 1_555 1_555 yes O(1) N(1) C(10) 59.3(1) 1_555 1_555 1_555 yes O(1) N(1) C(19) 80.8(1) 1_555 1_555 1_555 yes O(1) N(1) C(20) 142.8(2) 1_555 1_555 1_555 yes O(1) N(1) C(21) 111.8(2) 1_555 1_555 1_555 yes O(1) N(1) C(22) 91.7(1) 1_555 1_555 1_555 yes O(1) N(1) C(23) 79.7(1) 1_555 1_555 1_555 yes O(1) N(1) C(34) 117.4(1) 1_555 1_555 1_555 yes O(1) N(1) H(1) 64.6(1) 1_555 1_555 1_555 no O(1) N(1) H(2) 83.2(1) 1_555 1_555 1_555 no O(1) N(1) H(3) 94.7(1) 1_555 1_555 1_555 no O(1) N(1) H(4) 115.9(1) 1_555 1_555 1_555 no O(1) N(1) H(5) 81.5(1) 1_555 1_555 1_555 no O(1) N(1) H(16) 93.2(1) 1_555 1_555 1_555 no O(1) N(1) H(17) 78.3(1) 1_555 1_555 1_555 no O(1) N(1) H(25) 139.6(1) 1_555 1_555 1_555 no O(2) N(1) C(1) 93.0(2) 1_555 1_555 1_555 yes O(2) N(1) C(2) 78.5(1) 1_555 1_555 1_555 yes O(2) N(1) C(3) 79.3(1) 1_555 1_555 1_555 yes O(2) N(1) C(4) 96.2(1) 1_555 1_555 1_555 yes O(2) N(1) C(8) 60.4(1) 1_555 1_555 1_555 yes O(2) N(1) C(9) 150.7(3) 1_555 1_555 1_555 yes O(2) N(1) C(10) 123.1(2) 1_555 1_555 1_555 yes O(2) N(1) C(19) 107.2(1) 1_555 1_555 1_555 yes O(2) N(1) C(20) 27.3(2) 1_555 1_555 1_555 yes O(2) N(1) C(21) 59.6(1) 1_555 1_555 1_555 yes O(2) N(1) C(22) 75.8(1) 1_555 1_555 1_555 yes O(2) N(1) C(23) 84.9(1) 1_555 1_555 1_555 yes O(2) N(1) C(34) 59.1(1) 1_555 1_555 1_555 yes O(2) N(1) H(1) 120.4(1) 1_555 1_555 1_555 no O(2) N(1) H(2) 88.1(1) 1_555 1_555 1_555 no O(2) N(1) H(3) 83.32(10) 1_555 1_555 1_555 no O(2) N(1) H(4) 57.78(9) 1_555 1_555 1_555 no O(2) N(1) H(5) 113.6(1) 1_555 1_555 1_555 no O(2) N(1) H(16) 98.3(1) 1_555 1_555 1_555 no O(2) N(1) H(17) 85.9(1) 1_555 1_555 1_555 no O(2) N(1) H(25) 47.73(9) 1_555 1_555 1_555 no C(1) N(1) C(2) 34.4(2) 1_555 1_555 1_555 yes C(1) N(1) C(3) 34.8(2) 1_555 1_555 1_555 yes C(1) N(1) C(4) 50.2(2) 1_555 1_555 1_555 yes C(1) N(1) C(8) 42.1(2) 1_555 1_555 1_555 yes C(1) N(1) C(9) 116.3(3) 1_555 1_555 1_555 yes C(1) N(1) C(10) 139.4(2) 1_555 1_555 1_555 yes C(1) N(1) C(19) 131.9(2) 1_555 1_555 1_555 yes C(1) N(1) C(20) 119.7(3) 1_555 1_555 1_555 yes C(1) N(1) C(21) 149.7(2) 1_555 1_555 1_555 yes C(1) N(1) C(22) 143.3(2) 1_555 1_555 1_555 yes C(1) N(1) C(23) 120.0(2) 1_555 1_555 1_555 yes C(1) N(1) C(34) 151.2(2) 1_555 1_555 1_555 yes C(1) N(1) H(1) 27.5(1) 1_555 1_555 1_555 no C(1) N(1) H(2) 49.4(2) 1_555 1_555 1_555 no C(1) N(1) H(3) 24.2(2) 1_555 1_555 1_555 no C(1) N(1) H(4) 48.4(2) 1_555 1_555 1_555 no C(1) N(1) H(5) 57.8(2) 1_555 1_555 1_555 no C(1) N(1) H(16) 117.5(2) 1_555 1_555 1_555 no C(1) N(1) H(17) 102.6(2) 1_555 1_555 1_555 no C(1) N(1) H(25) 120.5(2) 1_555 1_555 1_555 no C(2) N(1) C(3) 62.2(1) 1_555 1_555 1_555 yes C(2) N(1) C(4) 83.1(1) 1_555 1_555 1_555 yes C(2) N(1) C(8) 57.7(1) 1_555 1_555 1_555 yes C(2) N(1) C(9) 124.3(2) 1_555 1_555 1_555 yes C(2) N(1) C(10) 155.9(2) 1_555 1_555 1_555 yes C(2) N(1) C(19) 166.2(2) 1_555 1_555 1_555 yes C(2) N(1) C(20) 98.7(2) 1_555 1_555 1_555 yes C(2) N(1) C(21) 119.9(2) 1_555 1_555 1_555 yes C(2) N(1) C(22) 109.0(2) 1_555 1_555 1_555 yes C(2) N(1) C(23) 87.5(1) 1_555 1_555 1_555 yes C(2) N(1) C(34) 131.9(2) 1_555 1_555 1_555 yes C(2) N(1) H(1) 50.7(1) 1_555 1_555 1_555 no C(2) N(1) H(2) 20.06(9) 1_555 1_555 1_555 no C(2) N(1) H(3) 10.2(1) 1_555 1_555 1_555 no C(2) N(1) H(4) 21.0(1) 1_555 1_555 1_555 no C(2) N(1) H(5) 92.2(1) 1_555 1_555 1_555 no C(2) N(1) H(16) 150.0(1) 1_555 1_555 1_555 no C(2) N(1) H(17) 70.6(1) 1_555 1_555 1_555 no C(2) N(1) H(25) 123.5(1) 1_555 1_555 1_555 no C(3) N(1) C(4) 24.8(1) 1_555 1_555 1_555 yes C(3) N(1) C(8) 19.3(1) 1_555 1_555 1_555 yes C(3) N(1) C(9) 126.0(3) 1_555 1_555 1_555 yes C(3) N(1) C(10) 127.6(2) 1_555 1_555 1_555 yes C(3) N(1) C(19) 106.0(1) 1_555 1_555 1_555 yes C(3) N(1) C(20) 104.9(2) 1_555 1_555 1_555 yes C(3) N(1) C(21) 135.2(2) 1_555 1_555 1_555 yes C(3) N(1) C(22) 154.8(2) 1_555 1_555 1_555 yes C(3) N(1) C(23) 147.9(2) 1_555 1_555 1_555 yes C(3) N(1) C(34) 123.6(1) 1_555 1_555 1_555 yes C(3) N(1) H(1) 52.4(1) 1_555 1_555 1_555 no C(3) N(1) H(2) 81.0(1) 1_555 1_555 1_555 no C(3) N(1) H(3) 53.78(9) 1_555 1_555 1_555 no C(3) N(1) H(4) 65.1(1) 1_555 1_555 1_555 no C(3) N(1) H(5) 41.5(1) 1_555 1_555 1_555 no C(3) N(1) H(16) 87.9(1) 1_555 1_555 1_555 no C(3) N(1) H(17) 132.4(1) 1_555 1_555 1_555 no C(3) N(1) H(25) 88.4(1) 1_555 1_555 1_555 no C(4) N(1) C(8) 41.8(1) 1_555 1_555 1_555 yes C(4) N(1) C(9) 104.2(2) 1_555 1_555 1_555 yes C(4) N(1) C(10) 103.0(1) 1_555 1_555 1_555 yes C(4) N(1) C(19) 83.8(1) 1_555 1_555 1_555 yes C(4) N(1) C(20) 117.0(2) 1_555 1_555 1_555 yes C(4) N(1) C(21) 137.9(2) 1_555 1_555 1_555 yes C(4) N(1) C(22) 163.4(1) 1_555 1_555 1_555 yes C(4) N(1) C(23) 170.1(1) 1_555 1_555 1_555 yes C(4) N(1) C(34) 120.6(1) 1_555 1_555 1_555 yes C(4) N(1) H(1) 54.2(1) 1_555 1_555 1_555 no C(4) N(1) H(2) 99.5(1) 1_555 1_555 1_555 no C(4) N(1) H(3) 73.43(9) 1_555 1_555 1_555 no C(4) N(1) H(4) 89.40(10) 1_555 1_555 1_555 no C(4) N(1) H(5) 18.26(8) 1_555 1_555 1_555 no C(4) N(1) H(16) 67.51(10) 1_555 1_555 1_555 no C(4) N(1) H(17) 152.7(1) 1_555 1_555 1_555 no C(4) N(1) H(25) 86.56(10) 1_555 1_555 1_555 no C(8) N(1) C(9) 145.2(3) 1_555 1_555 1_555 yes C(8) N(1) C(10) 139.5(1) 1_555 1_555 1_555 yes C(8) N(1) C(19) 113.6(1) 1_555 1_555 1_555 yes C(8) N(1) C(20) 86.9(2) 1_555 1_555 1_555 yes C(8) N(1) C(21) 118.5(1) 1_555 1_555 1_555 yes C(8) N(1) C(22) 135.6(1) 1_555 1_555 1_555 yes C(8) N(1) C(23) 133.5(1) 1_555 1_555 1_555 yes C(8) N(1) C(34) 110.7(1) 1_555 1_555 1_555 yes C(8) N(1) H(1) 66.22(10) 1_555 1_555 1_555 no C(8) N(1) H(2) 77.76(9) 1_555 1_555 1_555 no C(8) N(1) H(3) 52.28(8) 1_555 1_555 1_555 no C(8) N(1) H(4) 53.31(8) 1_555 1_555 1_555 no C(8) N(1) H(5) 59.67(9) 1_555 1_555 1_555 no C(8) N(1) H(16) 94.50(10) 1_555 1_555 1_555 no C(8) N(1) H(17) 121.7(1) 1_555 1_555 1_555 no C(8) N(1) H(25) 78.55(9) 1_555 1_555 1_555 no C(9) N(1) C(10) 31.7(2) 1_555 1_555 1_555 yes C(9) N(1) C(19) 55.5(2) 1_555 1_555 1_555 yes C(9) N(1) C(20) 123.5(3) 1_555 1_555 1_555 yes C(9) N(1) C(21) 91.4(2) 1_555 1_555 1_555 yes C(9) N(1) C(22) 78.9(2) 1_555 1_555 1_555 yes C(9) N(1) C(23) 78.6(2) 1_555 1_555 1_555 yes C(9) N(1) C(34) 92.1(2) 1_555 1_555 1_555 yes C(9) N(1) H(1) 88.8(2) 1_555 1_555 1_555 no C(9) N(1) H(2) 108.6(2) 1_555 1_555 1_555 no C(9) N(1) H(3) 122.4(2) 1_555 1_555 1_555 no C(9) N(1) H(4) 141.7(2) 1_555 1_555 1_555 no C(9) N(1) H(5) 85.9(2) 1_555 1_555 1_555 no C(9) N(1) H(16) 71.2(2) 1_555 1_555 1_555 no C(9) N(1) H(17) 85.5(2) 1_555 1_555 1_555 no C(9) N(1) H(25) 112.1(2) 1_555 1_555 1_555 no C(10) N(1) C(19) 27.2(1) 1_555 1_555 1_555 yes C(10) N(1) C(20) 99.0(2) 1_555 1_555 1_555 yes C(10) N(1) C(21) 70.9(1) 1_555 1_555 1_555 yes C(10) N(1) C(22) 70.8(1) 1_555 1_555 1_555 yes C(10) N(1) C(23) 84.4(1) 1_555 1_555 1_555 yes C(10) N(1) C(34) 65.1(1) 1_555 1_555 1_555 yes C(10) N(1) H(1) 114.2(1) 1_555 1_555 1_555 no C(10) N(1) H(2) 138.4(1) 1_555 1_555 1_555 no C(10) N(1) H(3) 153.4(1) 1_555 1_555 1_555 no C(10) N(1) H(4) 167.1(1) 1_555 1_555 1_555 no C(10) N(1) H(5) 88.3(1) 1_555 1_555 1_555 no C(10) N(1) H(16) 45.93(9) 1_555 1_555 1_555 no C(10) N(1) H(17) 98.4(1) 1_555 1_555 1_555 no C(10) N(1) H(25) 80.4(1) 1_555 1_555 1_555 no C(19) N(1) C(20) 91.0(2) 1_555 1_555 1_555 yes C(19) N(1) C(21) 73.2(1) 1_555 1_555 1_555 yes C(19) N(1) C(22) 84.7(1) 1_555 1_555 1_555 yes C(19) N(1) C(23) 105.3(1) 1_555 1_555 1_555 yes C(19) N(1) C(34) 59.7(1) 1_555 1_555 1_555 yes C(19) N(1) H(1) 117.1(1) 1_555 1_555 1_555 no C(19) N(1) H(2) 164.0(1) 1_555 1_555 1_555 no C(19) N(1) H(3) 156.0(1) 1_555 1_555 1_555 no C(19) N(1) H(4) 162.8(1) 1_555 1_555 1_555 no C(19) N(1) H(5) 74.0(1) 1_555 1_555 1_555 no C(19) N(1) H(16) 19.09(7) 1_555 1_555 1_555 no C(19) N(1) H(17) 121.6(1) 1_555 1_555 1_555 no C(19) N(1) H(25) 59.71(8) 1_555 1_555 1_555 no C(20) N(1) C(21) 32.3(2) 1_555 1_555 1_555 yes C(20) N(1) C(22) 51.3(2) 1_555 1_555 1_555 yes C(20) N(1) C(23) 67.5(2) 1_555 1_555 1_555 yes C(20) N(1) C(34) 34.1(2) 1_555 1_555 1_555 yes C(20) N(1) H(1) 146.6(2) 1_555 1_555 1_555 no C(20) N(1) H(2) 101.2(2) 1_555 1_555 1_555 no C(20) N(1) H(3) 106.0(2) 1_555 1_555 1_555 no C(20) N(1) H(4) 78.0(2) 1_555 1_555 1_555 no C(20) N(1) H(5) 131.1(2) 1_555 1_555 1_555 no C(20) N(1) H(16) 89.9(2) 1_555 1_555 1_555 no C(20) N(1) H(17) 75.5(2) 1_555 1_555 1_555 no C(20) N(1) H(25) 40.7(2) 1_555 1_555 1_555 no C(21) N(1) C(22) 25.8(1) 1_555 1_555 1_555 yes C(21) N(1) C(23) 50.6(1) 1_555 1_555 1_555 yes C(21) N(1) C(34) 18.2(1) 1_555 1_555 1_555 yes C(21) N(1) H(1) 166.9(2) 1_555 1_555 1_555 no C(21) N(1) H(2) 112.3(1) 1_555 1_555 1_555 no C(21) N(1) H(3) 129.5(1) 1_555 1_555 1_555 no C(21) N(1) H(4) 102.3(1) 1_555 1_555 1_555 no C(21) N(1) H(5) 141.8(1) 1_555 1_555 1_555 no C(21) N(1) H(16) 81.7(1) 1_555 1_555 1_555 no C(21) N(1) H(17) 65.6(1) 1_555 1_555 1_555 no C(21) N(1) H(25) 51.46(10) 1_555 1_555 1_555 no C(22) N(1) C(23) 25.99(10) 1_555 1_555 1_555 yes C(22) N(1) C(34) 42.8(1) 1_555 1_555 1_555 yes C(22) N(1) H(1) 142.4(1) 1_555 1_555 1_555 no C(22) N(1) H(2) 94.8(1) 1_555 1_555 1_555 no C(22) N(1) H(3) 119.1(1) 1_555 1_555 1_555 no C(22) N(1) H(4) 98.2(1) 1_555 1_555 1_555 no C(22) N(1) H(5) 158.4(1) 1_555 1_555 1_555 no C(22) N(1) H(16) 98.8(1) 1_555 1_555 1_555 no C(22) N(1) H(17) 42.73(8) 1_555 1_555 1_555 no C(22) N(1) H(25) 77.26(10) 1_555 1_555 1_555 no C(23) N(1) C(34) 68.3(1) 1_555 1_555 1_555 yes C(23) N(1) H(1) 116.8(1) 1_555 1_555 1_555 no C(23) N(1) H(2) 70.65(10) 1_555 1_555 1_555 no C(23) N(1) H(3) 97.0(1) 1_555 1_555 1_555 no C(23) N(1) H(4) 82.9(1) 1_555 1_555 1_555 no C(23) N(1) H(5) 161.0(1) 1_555 1_555 1_555 no C(23) N(1) H(16) 122.1(1) 1_555 1_555 1_555 no C(23) N(1) H(17) 17.41(8) 1_555 1_555 1_555 no C(23) N(1) H(25) 101.3(1) 1_555 1_555 1_555 no C(34) N(1) H(1) 174.8(1) 1_555 1_555 1_555 no C(34) N(1) H(2) 128.7(1) 1_555 1_555 1_555 no C(34) N(1) H(3) 139.9(1) 1_555 1_555 1_555 no C(34) N(1) H(4) 111.7(1) 1_555 1_555 1_555 no C(34) N(1) H(5) 123.8(1) 1_555 1_555 1_555 no C(34) N(1) H(16) 64.90(8) 1_555 1_555 1_555 no C(34) N(1) H(17) 83.74(10) 1_555 1_555 1_555 no C(34) N(1) H(25) 35.60(7) 1_555 1_555 1_555 no H(1) N(1) H(2) 55.57(6) 1_555 1_555 1_555 no H(1) N(1) H(3) 42.01(5) 1_555 1_555 1_555 no H(1) N(1) H(4) 70.21(7) 1_555 1_555 1_555 no H(1) N(1) H(5) 51.21(6) 1_555 1_555 1_555 no H(1) N(1) H(16) 110.7(1) 1_555 1_555 1_555 no H(1) N(1) H(17) 101.42(10) 1_555 1_555 1_555 no H(1) N(1) H(25) 139.7(1) 1_555 1_555 1_555 no H(2) N(1) H(3) 27.26(2) 1_555 1_555 1_555 no H(2) N(1) H(4) 33.07(3) 1_555 1_555 1_555 no H(2) N(1) H(5) 104.59(8) 1_555 1_555 1_555 no H(2) N(1) H(16) 166.0(1) 1_555 1_555 1_555 no H(2) N(1) H(17) 53.27(5) 1_555 1_555 1_555 no H(2) N(1) H(25) 135.82(9) 1_555 1_555 1_555 no H(3) N(1) H(4) 28.23(2) 1_555 1_555 1_555 no H(3) N(1) H(5) 81.97(6) 1_555 1_555 1_555 no H(3) N(1) H(16) 140.9(1) 1_555 1_555 1_555 no H(3) N(1) H(17) 79.83(7) 1_555 1_555 1_555 no H(3) N(1) H(25) 124.81(7) 1_555 1_555 1_555 no H(4) N(1) H(5) 103.20(8) 1_555 1_555 1_555 no H(4) N(1) H(16) 145.7(1) 1_555 1_555 1_555 no H(4) N(1) H(17) 68.67(6) 1_555 1_555 1_555 no H(4) N(1) H(25) 104.23(8) 1_555 1_555 1_555 no H(5) N(1) H(16) 61.42(6) 1_555 1_555 1_555 no H(5) N(1) H(17) 151.5(1) 1_555 1_555 1_555 no H(5) N(1) H(25) 94.65(7) 1_555 1_555 1_555 no H(16) N(1) H(17) 139.3(1) 1_555 1_555 1_555 no H(16) N(1) H(25) 51.65(4) 1_555 1_555 1_555 no H(17) N(1) H(25) 113.77(9) 1_555 1_555 1_555 no O(1) C(1) O(2) 108.5(1) 1_555 1_555 1_555 yes O(1) C(1) N(1) 55.6(2) 1_555 1_555 1_555 yes O(1) C(1) C(2) 110.2(2) 1_555 1_555 1_555 yes O(1) C(1) C(3) 133.2(3) 1_555 1_555 1_555 yes O(1) C(1) C(4) 104.8(2) 1_555 1_555 1_555 yes O(1) C(1) C(8) 158.5(2) 1_555 1_555 1_555 yes O(1) C(1) C(9) 26.13(10) 1_555 1_555 1_555 yes O(1) C(1) C(20) 82.8(1) 1_555 1_555 1_555 yes O(1) C(1) H(1) 56.2(2) 1_555 1_555 1_555 no O(1) C(1) H(2) 86.1(1) 1_555 1_555 1_555 no O(1) C(1) H(3) 120.0(2) 1_555 1_555 1_555 no O(1) C(1) H(4) 123.5(2) 1_555 1_555 1_555 no O(1) C(1) H(4) 104.2(1) 1_555 1_555 2_444 no O(1) C(1) H(5) 82.9(1) 1_555 1_555 1_555 no O(1) C(1) H(9) 168.8(2) 1_555 1_555 1_555 no O(1) C(1) H(17) 61.1(1) 1_555 1_555 1_555 no O(2) C(1) N(1) 54.4(2) 1_555 1_555 1_555 yes O(2) C(1) C(2) 83.9(2) 1_555 1_555 1_555 yes O(2) C(1) C(3) 84.4(2) 1_555 1_555 1_555 yes O(2) C(1) C(4) 101.7(2) 1_555 1_555 1_555 yes O(2) C(1) C(8) 69.8(1) 1_555 1_555 1_555 yes O(2) C(1) C(9) 85.2(1) 1_555 1_555 1_555 yes O(2) C(1) C(20) 25.86(9) 1_555 1_555 1_555 yes O(2) C(1) H(1) 164.8(3) 1_555 1_555 1_555 no O(2) C(1) H(2) 90.4(2) 1_555 1_555 1_555 no O(2) C(1) H(3) 102.5(2) 1_555 1_555 1_555 no O(2) C(1) H(4) 59.3(1) 1_555 1_555 1_555 no O(2) C(1) H(4) 146.8(1) 1_555 1_555 2_444 no O(2) C(1) H(5) 113.1(1) 1_555 1_555 1_555 no O(2) C(1) H(9) 60.30(9) 1_555 1_555 1_555 no O(2) C(1) H(17) 66.2(1) 1_555 1_555 1_555 no N(1) C(1) C(2) 111.9(3) 1_555 1_555 1_555 yes N(1) C(1) C(3) 110.8(3) 1_555 1_555 1_555 yes N(1) C(1) C(4) 102.4(2) 1_555 1_555 1_555 yes N(1) C(1) C(8) 114.6(2) 1_555 1_555 1_555 yes N(1) C(1) C(9) 30.9(2) 1_555 1_555 1_555 yes N(1) C(1) C(20) 28.8(2) 1_555 1_555 1_555 yes N(1) C(1) H(1) 110.6(3) 1_555 1_555 1_555 no N(1) C(1) H(2) 97.7(2) 1_555 1_555 1_555 no N(1) C(1) H(3) 138.1(3) 1_555 1_555 1_555 no N(1) C(1) H(4) 99.7(2) 1_555 1_555 1_555 no N(1) C(1) H(4) 158.7(2) 1_555 1_555 2_444 no N(1) C(1) H(5) 93.4(2) 1_555 1_555 1_555 no N(1) C(1) H(9) 113.4(2) 1_555 1_555 1_555 no N(1) C(1) H(17) 51.3(2) 1_555 1_555 1_555 no C(2) C(1) C(3) 115.8(3) 1_555 1_555 1_555 yes C(2) C(1) C(4) 140.6(3) 1_555 1_555 1_555 yes C(2) C(1) C(8) 91.1(2) 1_555 1_555 1_555 yes C(2) C(1) C(9) 120.4(3) 1_555 1_555 1_555 yes C(2) C(1) C(20) 95.3(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 101.5(3) 1_555 1_555 1_555 no C(2) C(1) H(2) 24.2(2) 1_555 1_555 1_555 no C(2) C(1) H(3) 26.2(2) 1_555 1_555 1_555 no C(2) C(1) H(4) 26.1(2) 1_555 1_555 1_555 no C(2) C(1) H(4) 79.7(2) 1_555 1_555 2_444 no C(2) C(1) H(5) 154.7(3) 1_555 1_555 1_555 no C(2) C(1) H(9) 71.0(2) 1_555 1_555 1_555 no C(2) C(1) H(17) 64.0(2) 1_555 1_555 1_555 no C(3) C(1) C(4) 29.2(2) 1_555 1_555 1_555 yes C(3) C(1) C(8) 27.0(2) 1_555 1_555 1_555 yes C(3) C(1) C(9) 121.0(2) 1_555 1_555 1_555 yes C(3) C(1) C(20) 100.1(2) 1_555 1_555 1_555 yes C(3) C(1) H(1) 105.6(3) 1_555 1_555 1_555 no C(3) C(1) H(2) 139.9(2) 1_555 1_555 1_555 no C(3) C(1) H(3) 99.2(2) 1_555 1_555 1_555 no C(3) C(1) H(4) 102.0(2) 1_555 1_555 1_555 no C(3) C(1) H(4) 77.2(2) 1_555 1_555 2_444 no C(3) C(1) H(5) 51.5(2) 1_555 1_555 1_555 no C(3) C(1) H(9) 48.9(2) 1_555 1_555 1_555 no C(3) C(1) H(17) 150.5(2) 1_555 1_555 1_555 no C(4) C(1) C(8) 56.2(2) 1_555 1_555 1_555 yes C(4) C(1) C(9) 99.0(2) 1_555 1_555 1_555 yes C(4) C(1) C(20) 106.5(2) 1_555 1_555 1_555 yes C(4) C(1) H(1) 83.3(2) 1_555 1_555 1_555 no C(4) C(1) H(2) 159.9(2) 1_555 1_555 1_555 no C(4) C(1) H(3) 117.4(2) 1_555 1_555 1_555 no C(4) C(1) H(4) 131.2(2) 1_555 1_555 1_555 no C(4) C(1) H(4) 74.7(1) 1_555 1_555 2_444 no C(4) C(1) H(5) 22.28(10) 1_555 1_555 1_555 no C(4) C(1) H(9) 78.1(1) 1_555 1_555 1_555 no C(4) C(1) H(17) 153.6(2) 1_555 1_555 1_555 no C(8) C(1) C(9) 137.7(2) 1_555 1_555 1_555 yes C(8) C(1) C(20) 92.7(2) 1_555 1_555 1_555 yes C(8) C(1) H(1) 123.8(3) 1_555 1_555 1_555 no C(8) C(1) H(2) 115.1(2) 1_555 1_555 1_555 no C(8) C(1) H(3) 80.4(1) 1_555 1_555 1_555 no C(8) C(1) H(4) 75.1(1) 1_555 1_555 1_555 no C(8) C(1) H(4) 81.7(1) 1_555 1_555 2_444 no C(8) C(1) H(5) 78.5(1) 1_555 1_555 1_555 no C(8) C(1) H(9) 21.88(10) 1_555 1_555 1_555 no C(8) C(1) H(17) 130.9(2) 1_555 1_555 1_555 no C(9) C(1) C(20) 59.5(1) 1_555 1_555 1_555 yes C(9) C(1) H(1) 79.7(2) 1_555 1_555 1_555 no C(9) C(1) H(2) 98.0(2) 1_555 1_555 1_555 no C(9) C(1) H(3) 139.7(2) 1_555 1_555 1_555 no C(9) C(1) H(4) 120.9(2) 1_555 1_555 1_555 no C(9) C(1) H(4) 128.0(2) 1_555 1_555 2_444 no C(9) C(1) H(5) 81.0(1) 1_555 1_555 1_555 no C(9) C(1) H(9) 143.4(2) 1_555 1_555 1_555 no C(9) C(1) H(17) 58.1(1) 1_555 1_555 1_555 no C(20) C(1) H(1) 138.9(3) 1_555 1_555 1_555 no C(20) C(1) H(2) 91.4(2) 1_555 1_555 1_555 no C(20) C(1) H(3) 119.5(2) 1_555 1_555 1_555 no C(20) C(1) H(4) 75.8(1) 1_555 1_555 1_555 no C(20) C(1) H(4) 172.4(2) 1_555 1_555 2_444 no C(20) C(1) H(5) 108.0(1) 1_555 1_555 1_555 no C(20) C(1) H(9) 86.0(1) 1_555 1_555 1_555 no C(20) C(1) H(17) 52.3(1) 1_555 1_555 1_555 no H(1) C(1) H(2) 89.2(2) 1_555 1_555 1_555 no H(1) C(1) H(3) 87.6(2) 1_555 1_555 1_555 no H(1) C(1) H(4) 127.5(3) 1_555 1_555 1_555 no H(1) C(1) H(4) 48.4(2) 1_555 1_555 2_444 no H(1) C(1) H(5) 67.1(2) 1_555 1_555 1_555 no H(1) C(1) H(9) 134.9(3) 1_555 1_555 1_555 no H(1) C(1) H(17) 103.1(2) 1_555 1_555 1_555 no H(2) C(1) H(3) 43.32(7) 1_555 1_555 1_555 no H(2) C(1) H(4) 43.87(8) 1_555 1_555 1_555 no H(2) C(1) H(4) 86.4(1) 1_555 1_555 2_444 no H(2) C(1) H(5) 156.2(2) 1_555 1_555 1_555 no H(2) C(1) H(9) 94.5(1) 1_555 1_555 1_555 no H(2) C(1) H(17) 46.48(8) 1_555 1_555 1_555 no H(3) C(1) H(4) 44.16(7) 1_555 1_555 1_555 no H(3) C(1) H(4) 54.66(8) 1_555 1_555 2_444 no H(3) C(1) H(5) 128.5(2) 1_555 1_555 1_555 no H(3) C(1) H(9) 66.21(9) 1_555 1_555 1_555 no H(3) C(1) H(17) 88.6(1) 1_555 1_555 1_555 no H(4) C(1) H(4) 97.7(1) 1_555 1_555 2_444 no H(4) C(1) H(5) 153.4(2) 1_555 1_555 1_555 no H(4) C(1) H(9) 53.20(8) 1_555 1_555 1_555 no H(4) C(1) H(17) 64.51(10) 1_555 1_555 1_555 no H(4) C(1) H(5) 76.03(10) 2_444 1_555 1_555 no H(4) C(1) H(9) 86.98(9) 2_444 1_555 1_555 no H(4) C(1) H(17) 128.6(1) 2_444 1_555 1_555 no H(5) C(1) H(9) 100.4(1) 1_555 1_555 1_555 no H(5) C(1) H(17) 139.1(1) 1_555 1_555 1_555 no H(9) C(1) H(17) 111.7(1) 1_555 1_555 1_555 no O(2) C(2) N(1) 47.1(1) 1_555 1_555 1_555 yes O(2) C(2) C(1) 66.0(2) 1_555 1_555 1_555 yes O(2) C(2) C(3) 64.9(1) 1_555 1_555 1_555 yes O(2) C(2) C(8) 61.0(1) 1_555 1_555 1_555 yes O(2) C(2) C(9) 65.7(1) 1_555 1_555 1_555 yes O(2) C(2) C(20) 23.03(8) 1_555 1_555 1_555 yes O(2) C(2) H(1) 95.5(1) 1_555 1_555 1_555 no O(2) C(2) H(1) 81.3(1) 1_555 1_555 2_445 no O(2) C(2) H(2) 112.2(3) 1_555 1_555 1_555 no O(2) C(2) H(3) 137.8(3) 1_555 1_555 1_555 no O(2) C(2) H(3) 55.32(10) 1_555 1_555 2_445 no O(2) C(2) H(4) 49.4(2) 1_555 1_555 1_555 no O(2) C(2) H(4) 130.6(1) 1_555 1_555 2_444 no O(2) C(2) H(9) 57.86(9) 1_555 1_555 1_555 no O(2) C(2) H(17) 68.0(1) 1_555 1_555 1_555 no N(1) C(2) C(1) 33.7(2) 1_555 1_555 1_555 yes N(1) C(2) C(3) 58.3(1) 1_555 1_555 1_555 yes N(1) C(2) C(8) 77.1(1) 1_555 1_555 1_555 yes N(1) C(2) C(9) 19.50(9) 1_555 1_555 1_555 yes N(1) C(2) C(20) 26.7(1) 1_555 1_555 1_555 yes N(1) C(2) H(1) 54.1(1) 1_555 1_555 1_555 no N(1) C(2) H(1) 124.9(2) 1_555 1_555 2_445 no N(1) C(2) H(2) 93.7(2) 1_555 1_555 1_555 no N(1) C(2) H(3) 141.3(4) 1_555 1_555 1_555 no N(1) C(2) H(3) 89.6(1) 1_555 1_555 2_445 no N(1) C(2) H(4) 95.9(2) 1_555 1_555 1_555 no N(1) C(2) H(4) 105.6(2) 1_555 1_555 2_444 no N(1) C(2) H(9) 88.3(1) 1_555 1_555 1_555 no N(1) C(2) H(17) 56.98(10) 1_555 1_555 1_555 no C(1) C(2) C(3) 31.9(2) 1_555 1_555 1_555 yes C(1) C(2) C(8) 58.2(2) 1_555 1_555 1_555 yes C(1) C(2) C(9) 37.5(2) 1_555 1_555 1_555 yes C(1) C(2) C(20) 54.7(2) 1_555 1_555 1_555 yes C(1) C(2) H(1) 30.3(2) 1_555 1_555 1_555 no C(1) C(2) H(1) 145.1(3) 1_555 1_555 2_445 no C(1) C(2) H(2) 114.0(3) 1_555 1_555 1_555 no C(1) C(2) H(3) 107.7(4) 1_555 1_555 1_555 no C(1) C(2) H(3) 119.1(2) 1_555 1_555 2_445 no C(1) C(2) H(4) 112.1(3) 1_555 1_555 1_555 no C(1) C(2) H(4) 73.6(2) 1_555 1_555 2_444 no C(1) C(2) H(9) 76.2(2) 1_555 1_555 1_555 no C(1) C(2) H(17) 88.6(2) 1_555 1_555 1_555 no C(3) C(2) C(8) 27.4(1) 1_555 1_555 1_555 yes C(3) C(2) C(9) 68.4(1) 1_555 1_555 1_555 yes C(3) C(2) C(20) 67.2(1) 1_555 1_555 1_555 yes C(3) C(2) H(1) 51.3(1) 1_555 1_555 1_555 no C(3) C(2) H(1) 122.6(2) 1_555 1_555 2_445 no C(3) C(2) H(2) 145.7(3) 1_555 1_555 1_555 no C(3) C(2) H(3) 88.0(3) 1_555 1_555 1_555 no C(3) C(2) H(3) 117.8(2) 1_555 1_555 2_445 no C(3) C(2) H(4) 95.4(3) 1_555 1_555 1_555 no C(3) C(2) H(4) 65.8(1) 1_555 1_555 2_444 no C(3) C(2) H(9) 46.8(1) 1_555 1_555 1_555 no C(3) C(2) H(17) 115.0(1) 1_555 1_555 1_555 no C(8) C(2) C(9) 91.9(1) 1_555 1_555 1_555 yes C(8) C(2) C(20) 74.3(1) 1_555 1_555 1_555 yes C(8) C(2) H(1) 77.9(1) 1_555 1_555 1_555 no C(8) C(2) H(1) 95.9(1) 1_555 1_555 2_445 no C(8) C(2) H(2) 170.8(3) 1_555 1_555 1_555 no C(8) C(2) H(3) 79.9(3) 1_555 1_555 1_555 no C(8) C(2) H(3) 101.4(2) 1_555 1_555 2_445 no C(8) C(2) H(4) 73.0(2) 1_555 1_555 1_555 no C(8) C(2) H(4) 74.3(1) 1_555 1_555 2_444 no C(8) C(2) H(9) 19.73(8) 1_555 1_555 1_555 no C(8) C(2) H(17) 126.8(2) 1_555 1_555 1_555 no C(9) C(2) C(20) 43.5(1) 1_555 1_555 1_555 yes C(9) C(2) H(1) 44.53(10) 1_555 1_555 1_555 no C(9) C(2) H(1) 136.7(1) 1_555 1_555 2_445 no C(9) C(2) H(2) 79.3(2) 1_555 1_555 1_555 no C(9) C(2) H(3) 135.3(3) 1_555 1_555 1_555 no C(9) C(2) H(3) 99.3(1) 1_555 1_555 2_445 no C(9) C(2) H(4) 112.8(2) 1_555 1_555 1_555 no C(9) C(2) H(4) 97.9(1) 1_555 1_555 2_444 no C(9) C(2) H(9) 105.8(1) 1_555 1_555 1_555 no C(9) C(2) H(17) 52.49(9) 1_555 1_555 1_555 no C(20) C(2) H(1) 80.1(1) 1_555 1_555 1_555 no C(20) C(2) H(1) 98.3(1) 1_555 1_555 2_445 no C(20) C(2) H(2) 97.2(3) 1_555 1_555 1_555 no C(20) C(2) H(3) 154.0(3) 1_555 1_555 1_555 no C(20) C(2) H(3) 64.8(1) 1_555 1_555 2_445 no C(20) C(2) H(4) 69.5(2) 1_555 1_555 1_555 no C(20) C(2) H(4) 128.0(1) 1_555 1_555 2_444 no C(20) C(2) H(9) 77.1(1) 1_555 1_555 1_555 no C(20) C(2) H(17) 52.51(9) 1_555 1_555 1_555 no H(1) C(2) H(1) 173.9(2) 1_555 1_555 2_445 no H(1) C(2) H(2) 97.2(3) 1_555 1_555 1_555 no H(1) C(2) H(3) 90.9(3) 1_555 1_555 1_555 no H(1) C(2) H(3) 143.2(2) 1_555 1_555 2_445 no H(1) C(2) H(4) 142.4(3) 1_555 1_555 1_555 no H(1) C(2) H(4) 53.5(1) 1_555 1_555 2_444 no H(1) C(2) H(9) 97.7(2) 1_555 1_555 1_555 no H(1) C(2) H(17) 93.4(1) 1_555 1_555 1_555 no H(1) C(2) H(2) 88.8(3) 2_445 1_555 1_555 no H(1) C(2) H(3) 88.0(2) 2_445 1_555 1_555 no H(1) C(2) H(3) 37.43(5) 2_445 1_555 2_445 no H(1) C(2) H(4) 33.1(2) 2_445 1_555 1_555 no H(1) C(2) H(4) 125.3(1) 2_445 1_555 2_444 no H(1) C(2) H(9) 76.22(10) 2_445 1_555 1_555 no H(1) C(2) H(17) 90.2(1) 2_445 1_555 1_555 no H(2) C(2) H(3) 108.2(4) 1_555 1_555 1_555 no H(2) C(2) H(3) 77.7(3) 1_555 1_555 2_445 no H(2) C(2) H(4) 107.9(4) 1_555 1_555 1_555 no H(2) C(2) H(4) 109.3(3) 1_555 1_555 2_444 no H(2) C(2) H(9) 162.9(4) 1_555 1_555 1_555 no H(2) C(2) H(17) 45.1(2) 1_555 1_555 1_555 no H(3) C(2) H(3) 125.5(3) 1_555 1_555 2_445 no H(3) C(2) H(4) 106.6(3) 1_555 1_555 1_555 no H(3) C(2) H(4) 37.5(2) 1_555 1_555 2_444 no H(3) C(2) H(9) 80.0(2) 1_555 1_555 1_555 no H(3) C(2) H(17) 153.2(3) 1_555 1_555 1_555 no H(3) C(2) H(4) 31.4(2) 2_445 1_555 1_555 no H(3) C(2) H(4) 162.4(1) 2_445 1_555 2_444 no H(3) C(2) H(9) 85.3(1) 2_445 1_555 1_555 no H(3) C(2) H(17) 57.12(8) 2_445 1_555 1_555 no H(4) C(2) H(4) 135.3(3) 1_555 1_555 2_444 no H(4) C(2) H(9) 55.0(2) 1_555 1_555 1_555 no H(4) C(2) H(17) 85.5(2) 1_555 1_555 1_555 no H(4) C(2) H(9) 86.4(1) 2_444 1_555 1_555 no H(4) C(2) H(17) 139.0(1) 2_444 1_555 1_555 no H(9) C(2) H(17) 125.4(2) 1_555 1_555 1_555 no O(2) C(3) N(1) 47.2(1) 1_555 1_555 1_555 yes O(2) C(3) C(1) 65.9(2) 1_555 1_555 1_555 yes O(2) C(3) C(2) 64.7(1) 1_555 1_555 1_555 yes O(2) C(3) C(4) 132.2(3) 1_555 1_555 1_555 yes O(2) C(3) C(5) 129.9(2) 1_555 1_555 1_555 yes O(2) C(3) C(6) 116.1(2) 1_555 1_555 1_555 yes O(2) C(3) C(7) 97.5(2) 1_555 1_555 1_555 yes O(2) C(3) C(8) 77.8(3) 1_555 1_555 1_555 yes O(2) C(3) C(9) 65.7(1) 1_555 1_555 1_555 yes O(2) C(3) C(20) 22.59(8) 1_555 1_555 1_555 yes O(2) C(3) H(1) 94.5(1) 1_555 1_555 1_555 no O(2) C(3) H(2) 65.58(10) 1_555 1_555 1_555 no O(2) C(3) H(2) 146.6(1) 1_555 1_555 2_444 no O(2) C(3) H(3) 82.0(1) 1_555 1_555 1_555 no O(2) C(3) H(4) 49.98(9) 1_555 1_555 1_555 no O(2) C(3) H(4) 133.2(1) 1_555 1_555 2_444 no O(2) C(3) H(5) 123.8(1) 1_555 1_555 1_555 no O(2) C(3) H(6) 132.6(1) 1_555 1_555 1_555 no O(2) C(3) H(8) 92.9(1) 1_555 1_555 1_555 no O(2) C(3) H(9) 62.5(1) 1_555 1_555 1_555 no N(1) C(3) C(1) 34.5(2) 1_555 1_555 1_555 yes N(1) C(3) C(2) 59.5(1) 1_555 1_555 1_555 yes N(1) C(3) C(4) 107.1(3) 1_555 1_555 1_555 yes N(1) C(3) C(5) 130.0(2) 1_555 1_555 1_555 yes N(1) C(3) C(6) 146.0(2) 1_555 1_555 1_555 yes N(1) C(3) C(7) 143.0(2) 1_555 1_555 1_555 yes N(1) C(3) C(8) 124.3(3) 1_555 1_555 1_555 yes N(1) C(3) C(9) 19.09(10) 1_555 1_555 1_555 yes N(1) C(3) C(20) 25.28(9) 1_555 1_555 1_555 yes N(1) C(3) H(1) 54.3(1) 1_555 1_555 1_555 no N(1) C(3) H(2) 52.78(9) 1_555 1_555 1_555 no N(1) C(3) H(2) 136.4(1) 1_555 1_555 2_444 no N(1) C(3) H(3) 78.7(1) 1_555 1_555 1_555 no N(1) C(3) H(4) 62.9(1) 1_555 1_555 1_555 no N(1) C(3) H(4) 108.4(1) 1_555 1_555 2_444 no N(1) C(3) H(5) 85.7(1) 1_555 1_555 1_555 no N(1) C(3) H(6) 124.1(1) 1_555 1_555 1_555 no N(1) C(3) H(8) 139.8(2) 1_555 1_555 1_555 no N(1) C(3) H(9) 104.2(2) 1_555 1_555 1_555 no C(1) C(3) C(2) 32.3(2) 1_555 1_555 1_555 yes C(1) C(3) C(4) 118.8(4) 1_555 1_555 1_555 yes C(1) C(3) C(5) 148.0(3) 1_555 1_555 1_555 yes C(1) C(3) C(6) 177.7(3) 1_555 1_555 1_555 yes C(1) C(3) C(7) 152.8(3) 1_555 1_555 1_555 yes C(1) C(3) C(8) 123.2(4) 1_555 1_555 1_555 yes C(1) C(3) C(9) 37.3(2) 1_555 1_555 1_555 yes C(1) C(3) C(20) 51.6(2) 1_555 1_555 1_555 yes C(1) C(3) H(1) 29.1(2) 1_555 1_555 1_555 no C(1) C(3) H(2) 23.4(2) 1_555 1_555 1_555 no C(1) C(3) H(2) 103.5(2) 1_555 1_555 2_444 no C(1) C(3) H(3) 47.4(2) 1_555 1_555 1_555 no C(1) C(3) H(4) 46.8(2) 1_555 1_555 1_555 no C(1) C(3) H(4) 76.1(2) 1_555 1_555 2_444 no C(1) C(3) H(5) 93.5(2) 1_555 1_555 1_555 no C(1) C(3) H(6) 139.4(2) 1_555 1_555 1_555 no C(1) C(3) H(8) 144.3(2) 1_555 1_555 1_555 no C(1) C(3) H(9) 98.0(2) 1_555 1_555 1_555 no C(2) C(3) C(4) 145.5(3) 1_555 1_555 1_555 yes C(2) C(3) C(5) 165.2(2) 1_555 1_555 1_555 yes C(2) C(3) C(6) 149.1(2) 1_555 1_555 1_555 yes C(2) C(3) C(7) 122.0(2) 1_555 1_555 1_555 yes C(2) C(3) C(8) 93.4(3) 1_555 1_555 1_555 yes C(2) C(3) C(9) 68.5(1) 1_555 1_555 1_555 yes C(2) C(3) C(20) 63.6(1) 1_555 1_555 1_555 yes C(2) C(3) H(1) 49.9(1) 1_555 1_555 1_555 no C(2) C(3) H(2) 8.99(8) 1_555 1_555 1_555 no C(2) C(3) H(2) 89.2(1) 1_555 1_555 2_444 no C(2) C(3) H(3) 20.21(9) 1_555 1_555 1_555 no C(2) C(3) H(4) 20.6(1) 1_555 1_555 1_555 no C(2) C(3) H(4) 68.5(1) 1_555 1_555 2_444 no C(2) C(3) H(5) 122.1(2) 1_555 1_555 1_555 no C(2) C(3) H(6) 161.4(2) 1_555 1_555 1_555 no C(2) C(3) H(8) 113.4(1) 1_555 1_555 1_555 no C(2) C(3) H(9) 68.9(1) 1_555 1_555 1_555 no C(4) C(3) C(5) 29.3(2) 1_555 1_555 1_555 yes C(4) C(3) C(6) 59.2(2) 1_555 1_555 1_555 yes C(4) C(3) C(7) 88.4(3) 1_555 1_555 1_555 yes C(4) C(3) C(8) 118.0(4) 1_555 1_555 1_555 yes C(4) C(3) C(9) 90.6(2) 1_555 1_555 1_555 yes C(4) C(3) C(20) 119.1(3) 1_555 1_555 1_555 yes C(4) C(3) H(1) 95.8(3) 1_555 1_555 1_555 no C(4) C(3) H(2) 137.9(3) 1_555 1_555 1_555 no C(4) C(3) H(2) 81.1(2) 1_555 1_555 2_444 no C(4) C(3) H(3) 139.1(3) 1_555 1_555 1_555 no C(4) C(3) H(4) 165.3(3) 1_555 1_555 1_555 no C(4) C(3) H(4) 89.3(2) 1_555 1_555 2_444 no C(4) C(3) H(5) 25.2(2) 1_555 1_555 1_555 no C(4) C(3) H(6) 20.7(2) 1_555 1_555 1_555 no C(4) C(3) H(8) 96.9(3) 1_555 1_555 1_555 no C(4) C(3) H(9) 143.2(3) 1_555 1_555 1_555 no C(5) C(3) C(6) 29.9(1) 1_555 1_555 1_555 yes C(5) C(3) C(7) 59.1(2) 1_555 1_555 1_555 yes C(5) C(3) C(8) 88.7(3) 1_555 1_555 1_555 yes C(5) C(3) C(9) 117.1(2) 1_555 1_555 1_555 yes C(5) C(3) C(20) 130.4(2) 1_555 1_555 1_555 yes C(5) C(3) H(1) 123.0(2) 1_555 1_555 1_555 no C(5) C(3) H(2) 163.3(2) 1_555 1_555 1_555 no C(5) C(3) H(2) 76.4(2) 1_555 1_555 2_444 no C(5) C(3) H(3) 145.9(2) 1_555 1_555 1_555 no C(5) C(3) H(4) 164.9(2) 1_555 1_555 1_555 no C(5) C(3) H(4) 96.7(2) 1_555 1_555 2_444 no C(5) C(3) H(5) 54.5(2) 1_555 1_555 1_555 no C(5) C(3) H(6) 8.6(1) 1_555 1_555 1_555 no C(5) C(3) H(8) 67.6(1) 1_555 1_555 1_555 no C(5) C(3) H(9) 113.9(2) 1_555 1_555 1_555 no C(6) C(3) C(7) 29.2(1) 1_555 1_555 1_555 yes C(6) C(3) C(8) 58.9(2) 1_555 1_555 1_555 yes C(6) C(3) C(9) 141.9(2) 1_555 1_555 1_555 yes C(6) C(3) C(20) 129.9(2) 1_555 1_555 1_555 yes C(6) C(3) H(1) 148.7(2) 1_555 1_555 1_555 no C(6) C(3) H(2) 157.8(2) 1_555 1_555 1_555 no C(6) C(3) H(2) 75.4(1) 1_555 1_555 2_444 no C(6) C(3) H(3) 133.3(2) 1_555 1_555 1_555 no C(6) C(3) H(4) 135.3(2) 1_555 1_555 1_555 no C(6) C(3) H(4) 102.7(2) 1_555 1_555 2_444 no C(6) C(3) H(5) 84.4(2) 1_555 1_555 1_555 no C(6) C(3) H(6) 38.5(1) 1_555 1_555 1_555 no C(6) C(3) H(8) 37.7(1) 1_555 1_555 1_555 no C(6) C(3) H(9) 84.1(2) 1_555 1_555 1_555 no C(7) C(3) C(8) 29.6(2) 1_555 1_555 1_555 yes C(7) C(3) C(9) 155.6(2) 1_555 1_555 1_555 yes C(7) C(3) C(20) 118.1(2) 1_555 1_555 1_555 yes C(7) C(3) H(1) 159.4(2) 1_555 1_555 1_555 no C(7) C(3) H(2) 131.0(2) 1_555 1_555 1_555 no C(7) C(3) H(2) 78.1(2) 1_555 1_555 2_444 no C(7) C(3) H(3) 111.5(2) 1_555 1_555 1_555 no C(7) C(3) H(4) 106.1(2) 1_555 1_555 1_555 no C(7) C(3) H(4) 105.1(2) 1_555 1_555 2_444 no C(7) C(3) H(5) 113.6(2) 1_555 1_555 1_555 no C(7) C(3) H(6) 67.7(1) 1_555 1_555 1_555 no C(7) C(3) H(8) 8.6(1) 1_555 1_555 1_555 no C(7) C(3) H(9) 54.8(2) 1_555 1_555 1_555 no C(8) C(3) C(9) 143.3(3) 1_555 1_555 1_555 yes C(8) C(3) C(20) 100.4(3) 1_555 1_555 1_555 yes C(8) C(3) H(1) 140.7(3) 1_555 1_555 1_555 no C(8) C(3) H(2) 102.1(3) 1_555 1_555 1_555 no C(8) C(3) H(2) 83.6(2) 1_555 1_555 2_444 no C(8) C(3) H(3) 87.0(2) 1_555 1_555 1_555 no C(8) C(3) H(4) 76.5(2) 1_555 1_555 1_555 no C(8) C(3) H(4) 103.3(2) 1_555 1_555 2_444 no C(8) C(3) H(5) 143.3(3) 1_555 1_555 1_555 no C(8) C(3) H(6) 97.3(2) 1_555 1_555 1_555 no C(8) C(3) H(8) 21.2(2) 1_555 1_555 1_555 no C(8) C(3) H(9) 25.2(2) 1_555 1_555 1_555 no C(9) C(3) C(20) 43.2(1) 1_555 1_555 1_555 yes C(9) C(3) H(1) 44.83(9) 1_555 1_555 1_555 no C(9) C(3) H(2) 60.18(9) 1_555 1_555 1_555 no C(9) C(3) H(2) 125.8(1) 1_555 1_555 2_444 no C(9) C(3) H(3) 84.7(1) 1_555 1_555 1_555 no C(9) C(3) H(4) 77.4(1) 1_555 1_555 1_555 no C(9) C(3) H(4) 99.3(1) 1_555 1_555 2_444 no C(9) C(3) H(5) 67.6(1) 1_555 1_555 1_555 no C(9) C(3) H(6) 109.6(1) 1_555 1_555 1_555 no C(9) C(3) H(8) 156.0(1) 1_555 1_555 1_555 no C(9) C(3) H(9) 122.8(2) 1_555 1_555 1_555 no C(20) C(3) H(1) 77.3(1) 1_555 1_555 1_555 no C(20) C(3) H(2) 60.53(9) 1_555 1_555 1_555 no C(20) C(3) H(2) 152.6(1) 1_555 1_555 2_444 no C(20) C(3) H(3) 83.6(1) 1_555 1_555 1_555 no C(20) C(3) H(4) 56.68(10) 1_555 1_555 1_555 no C(20) C(3) H(4) 127.2(1) 1_555 1_555 2_444 no C(20) C(3) H(5) 103.9(1) 1_555 1_555 1_555 no C(20) C(3) H(6) 128.7(1) 1_555 1_555 1_555 no C(20) C(3) H(8) 114.5(1) 1_555 1_555 1_555 no C(20) C(3) H(9) 83.8(1) 1_555 1_555 1_555 no H(1) C(3) H(2) 42.12(7) 1_555 1_555 1_555 no H(1) C(3) H(2) 82.6(1) 1_555 1_555 2_444 no H(1) C(3) H(3) 53.77(8) 1_555 1_555 1_555 no H(1) C(3) H(4) 69.6(1) 1_555 1_555 1_555 no H(1) C(3) H(4) 54.94(8) 1_555 1_555 2_444 no H(1) C(3) H(5) 72.3(1) 1_555 1_555 1_555 no H(1) C(3) H(6) 114.9(2) 1_555 1_555 1_555 no H(1) C(3) H(8) 154.9(1) 1_555 1_555 1_555 no H(1) C(3) H(9) 118.3(2) 1_555 1_555 1_555 no H(2) C(3) H(2) 92.08(8) 1_555 1_555 2_444 no H(2) C(3) H(3) 25.88(4) 1_555 1_555 1_555 no H(2) C(3) H(4) 27.53(3) 1_555 1_555 1_555 no H(2) C(3) H(4) 68.66(7) 1_555 1_555 2_444 no H(2) C(3) H(5) 113.7(1) 1_555 1_555 1_555 no H(2) C(3) H(6) 156.4(1) 1_555 1_555 1_555 no H(2) C(3) H(8) 122.4(1) 1_555 1_555 1_555 no H(2) C(3) H(9) 77.5(1) 1_555 1_555 1_555 no H(2) C(3) H(3) 69.46(7) 2_444 1_555 1_555 no H(2) C(3) H(4) 98.88(10) 2_444 1_555 1_555 no H(2) C(3) H(4) 28.07(3) 2_444 1_555 2_444 no H(2) C(3) H(5) 87.2(1) 2_444 1_555 1_555 no H(2) C(3) H(6) 76.88(9) 2_444 1_555 1_555 no H(2) C(3) H(8) 78.06(8) 2_444 1_555 1_555 no H(2) C(3) H(9) 89.6(1) 2_444 1_555 1_555 no H(3) C(3) H(4) 32.47(4) 1_555 1_555 1_555 no H(3) C(3) H(4) 51.80(6) 1_555 1_555 2_444 no H(3) C(3) H(5) 122.6(2) 1_555 1_555 1_555 no H(3) C(3) H(6) 145.4(1) 1_555 1_555 1_555 no H(3) C(3) H(8) 103.8(1) 1_555 1_555 1_555 no H(3) C(3) H(9) 66.16(10) 1_555 1_555 1_555 no H(4) C(3) H(4) 84.26(9) 1_555 1_555 2_444 no H(4) C(3) H(5) 140.2(2) 1_555 1_555 1_555 no H(4) C(3) H(6) 172.9(1) 1_555 1_555 1_555 no H(4) C(3) H(8) 97.5(1) 1_555 1_555 1_555 no H(4) C(3) H(9) 51.28(8) 1_555 1_555 1_555 no H(4) C(3) H(5) 83.3(1) 2_444 1_555 1_555 no H(4) C(3) H(6) 94.1(1) 2_444 1_555 1_555 no H(4) C(3) H(8) 103.64(9) 2_444 1_555 1_555 no H(4) C(3) H(9) 98.9(1) 2_444 1_555 1_555 no H(5) C(3) H(6) 45.96(8) 1_555 1_555 1_555 no H(5) C(3) H(8) 122.1(1) 1_555 1_555 1_555 no H(5) C(3) H(9) 168.5(2) 1_555 1_555 1_555 no H(6) C(3) H(8) 76.15(8) 1_555 1_555 1_555 no H(6) C(3) H(9) 122.5(1) 1_555 1_555 1_555 no H(8) C(3) H(9) 46.35(7) 1_555 1_555 1_555 no N(1) C(4) C(1) 27.44(10) 1_555 1_555 1_555 yes N(1) C(4) C(3) 48.2(2) 1_555 1_555 1_555 yes N(1) C(4) C(5) 150.7(3) 1_555 1_555 1_555 yes N(1) C(4) C(6) 128.7(2) 1_555 1_555 1_555 yes N(1) C(4) C(7) 102.5(2) 1_555 1_555 1_555 yes N(1) C(4) C(8) 75.2(2) 1_555 1_555 1_555 yes N(1) C(4) H(1) 41.14(8) 1_555 1_555 1_555 no N(1) C(4) H(2) 109.6(1) 1_555 1_555 2_444 no N(1) C(4) H(3) 111.2(1) 1_555 1_555 2_444 no N(1) C(4) H(4) 88.3(1) 1_555 1_555 2_444 no N(1) C(4) H(5) 76.7(3) 1_555 1_555 1_555 no N(1) C(4) H(6) 155.0(2) 1_555 1_555 1_555 no N(1) C(4) H(7) 135.0(1) 1_555 1_555 1_555 no N(1) C(4) H(9) 67.55(10) 1_555 1_555 1_555 no N(1) C(4) H(16) 49.74(8) 1_555 1_555 1_555 no N(1) C(4) H(23) 81.3(1) 1_555 1_555 2_344 no N(1) C(4) H(24) 92.5(1) 1_555 1_555 2_344 no C(1) C(4) C(3) 32.0(2) 1_555 1_555 1_555 yes C(1) C(4) C(5) 152.9(3) 1_555 1_555 1_555 yes C(1) C(4) C(6) 122.8(2) 1_555 1_555 1_555 yes C(1) C(4) C(7) 93.1(2) 1_555 1_555 1_555 yes C(1) C(4) C(8) 62.8(2) 1_555 1_555 1_555 yes C(1) C(4) H(1) 23.38(9) 1_555 1_555 1_555 no C(1) C(4) H(2) 82.2(1) 1_555 1_555 2_444 no C(1) C(4) H(3) 87.3(1) 1_555 1_555 2_444 no C(1) C(4) H(4) 62.5(1) 1_555 1_555 2_444 no C(1) C(4) H(5) 86.3(3) 1_555 1_555 1_555 no C(1) C(4) H(6) 176.9(2) 1_555 1_555 1_555 no C(1) C(4) H(7) 131.2(2) 1_555 1_555 1_555 no C(1) C(4) H(9) 54.2(1) 1_555 1_555 1_555 no C(1) C(4) H(16) 77.1(1) 1_555 1_555 1_555 no C(1) C(4) H(23) 98.3(2) 1_555 1_555 2_344 no C(1) C(4) H(24) 119.1(2) 1_555 1_555 2_344 no C(3) C(4) C(5) 120.9(4) 1_555 1_555 1_555 yes C(3) C(4) C(6) 90.8(3) 1_555 1_555 1_555 yes C(3) C(4) C(7) 61.1(2) 1_555 1_555 1_555 yes C(3) C(4) C(8) 30.8(2) 1_555 1_555 1_555 yes C(3) C(4) H(1) 51.9(2) 1_555 1_555 1_555 no C(3) C(4) H(2) 74.3(2) 1_555 1_555 2_444 no C(3) C(4) H(3) 91.9(2) 1_555 1_555 2_444 no C(3) C(4) H(4) 67.6(2) 1_555 1_555 2_444 no C(3) C(4) H(5) 118.3(4) 1_555 1_555 1_555 no C(3) C(4) H(6) 145.3(3) 1_555 1_555 1_555 no C(3) C(4) H(7) 99.2(3) 1_555 1_555 1_555 no C(3) C(4) H(9) 22.2(2) 1_555 1_555 1_555 no C(3) C(4) H(16) 91.5(3) 1_555 1_555 1_555 no C(3) C(4) H(23) 81.2(2) 1_555 1_555 2_344 no C(3) C(4) H(24) 117.2(3) 1_555 1_555 2_344 no C(5) C(4) C(6) 30.1(2) 1_555 1_555 1_555 yes C(5) C(4) C(7) 59.9(3) 1_555 1_555 1_555 yes C(5) C(4) C(8) 90.1(3) 1_555 1_555 1_555 yes C(5) C(4) H(1) 161.8(3) 1_555 1_555 1_555 no C(5) C(4) H(2) 88.2(3) 1_555 1_555 2_444 no C(5) C(4) H(3) 95.0(3) 1_555 1_555 2_444 no C(5) C(4) H(4) 113.7(3) 1_555 1_555 2_444 no C(5) C(4) H(5) 120.8(4) 1_555 1_555 1_555 no C(5) C(4) H(6) 24.4(2) 1_555 1_555 1_555 no C(5) C(4) H(7) 21.7(2) 1_555 1_555 1_555 no C(5) C(4) H(9) 98.7(3) 1_555 1_555 1_555 no C(5) C(4) H(16) 113.6(3) 1_555 1_555 1_555 no C(5) C(4) H(23) 69.6(3) 1_555 1_555 2_344 no C(5) C(4) H(24) 67.8(3) 1_555 1_555 2_344 no C(6) C(4) C(7) 29.7(1) 1_555 1_555 1_555 yes C(6) C(4) C(8) 59.9(2) 1_555 1_555 1_555 yes C(6) C(4) H(1) 138.3(2) 1_555 1_555 1_555 no C(6) C(4) H(2) 79.0(2) 1_555 1_555 2_444 no C(6) C(4) H(3) 97.1(2) 1_555 1_555 2_444 no C(6) C(4) H(4) 104.4(2) 1_555 1_555 2_444 no C(6) C(4) H(5) 150.9(4) 1_555 1_555 1_555 no C(6) C(4) H(6) 54.6(2) 1_555 1_555 1_555 no C(6) C(4) H(7) 8.5(1) 1_555 1_555 1_555 no C(6) C(4) H(9) 68.6(2) 1_555 1_555 1_555 no C(6) C(4) H(16) 118.6(2) 1_555 1_555 1_555 no C(6) C(4) H(23) 60.1(2) 1_555 1_555 2_344 no C(6) C(4) H(24) 79.8(2) 1_555 1_555 2_344 no C(7) C(4) C(8) 30.2(1) 1_555 1_555 1_555 yes C(7) C(4) H(1) 110.3(2) 1_555 1_555 1_555 no C(7) C(4) H(2) 72.3(1) 1_555 1_555 2_444 no C(7) C(4) H(3) 97.1(2) 1_555 1_555 2_444 no C(7) C(4) H(4) 91.5(2) 1_555 1_555 2_444 no C(7) C(4) H(5) 179.1(4) 1_555 1_555 1_555 no C(7) C(4) H(6) 84.3(2) 1_555 1_555 1_555 no C(7) C(4) H(7) 38.2(1) 1_555 1_555 1_555 no C(7) C(4) H(9) 38.9(1) 1_555 1_555 1_555 no C(7) C(4) H(16) 115.6(2) 1_555 1_555 1_555 no C(7) C(4) H(23) 59.3(1) 1_555 1_555 2_344 no C(7) C(4) H(24) 94.2(2) 1_555 1_555 2_344 no C(8) C(4) H(1) 81.2(2) 1_555 1_555 1_555 no C(8) C(4) H(2) 70.3(1) 1_555 1_555 2_444 no C(8) C(4) H(3) 95.0(2) 1_555 1_555 2_444 no C(8) C(4) H(4) 78.0(2) 1_555 1_555 2_444 no C(8) C(4) H(5) 149.1(4) 1_555 1_555 1_555 no C(8) C(4) H(6) 114.5(2) 1_555 1_555 1_555 no C(8) C(4) H(7) 68.4(1) 1_555 1_555 1_555 no C(8) C(4) H(9) 8.7(1) 1_555 1_555 1_555 no C(8) C(4) H(16) 105.8(2) 1_555 1_555 1_555 no C(8) C(4) H(23) 67.5(1) 1_555 1_555 2_344 no C(8) C(4) H(24) 108.0(2) 1_555 1_555 2_344 no H(1) C(4) H(2) 73.86(10) 1_555 1_555 2_444 no H(1) C(4) H(3) 70.16(10) 1_555 1_555 2_444 no H(1) C(4) H(4) 48.98(7) 1_555 1_555 2_444 no H(1) C(4) H(5) 69.3(2) 1_555 1_555 1_555 no H(1) C(4) H(6) 157.4(2) 1_555 1_555 1_555 no H(1) C(4) H(7) 146.4(1) 1_555 1_555 1_555 no H(1) C(4) H(9) 72.8(1) 1_555 1_555 1_555 no H(1) C(4) H(16) 84.2(1) 1_555 1_555 1_555 no H(1) C(4) H(23) 120.4(2) 1_555 1_555 2_344 no H(1) C(4) H(24) 130.1(2) 1_555 1_555 2_344 no H(2) C(4) H(3) 25.69(3) 2_444 1_555 2_444 no H(2) C(4) H(4) 26.30(3) 2_444 1_555 2_444 no H(2) C(4) H(5) 108.2(3) 2_444 1_555 1_555 no H(2) C(4) H(6) 95.4(2) 2_444 1_555 1_555 no H(2) C(4) H(7) 82.41(10) 2_444 1_555 1_555 no H(2) C(4) H(9) 70.61(8) 2_444 1_555 1_555 no H(2) C(4) H(16) 158.1(2) 2_444 1_555 1_555 no H(2) C(4) H(23) 131.6(1) 2_444 1_555 2_344 no H(2) C(4) H(24) 156.0(1) 2_444 1_555 2_344 no H(3) C(4) H(4) 25.61(3) 2_444 1_555 2_444 no H(3) C(4) H(5) 83.5(3) 2_444 1_555 1_555 no H(3) C(4) H(6) 91.4(1) 2_444 1_555 1_555 no H(3) C(4) H(7) 97.8(1) 2_444 1_555 1_555 no H(3) C(4) H(9) 94.05(10) 2_444 1_555 1_555 no H(3) C(4) H(16) 144.1(1) 2_444 1_555 1_555 no H(3) C(4) H(23) 155.9(1) 2_444 1_555 2_344 no H(3) C(4) H(24) 150.7(1) 2_444 1_555 2_344 no H(4) C(4) H(5) 88.8(3) 2_444 1_555 1_555 no H(4) C(4) H(6) 115.8(2) 2_444 1_555 1_555 no H(4) C(4) H(7) 108.5(1) 2_444 1_555 1_555 no H(4) C(4) H(9) 74.41(8) 2_444 1_555 1_555 no H(4) C(4) H(16) 132.5(1) 2_444 1_555 1_555 no H(4) C(4) H(23) 145.4(1) 2_444 1_555 2_344 no H(4) C(4) H(24) 173.9(1) 2_444 1_555 2_344 no H(5) C(4) H(6) 96.4(3) 1_555 1_555 1_555 no H(5) C(4) H(7) 142.4(3) 1_555 1_555 1_555 no H(5) C(4) H(9) 140.5(3) 1_555 1_555 1_555 no H(5) C(4) H(16) 63.6(2) 1_555 1_555 1_555 no H(5) C(4) H(23) 120.1(3) 1_555 1_555 2_344 no H(5) C(4) H(24) 85.6(2) 1_555 1_555 2_344 no H(6) C(4) H(7) 46.14(9) 1_555 1_555 1_555 no H(6) C(4) H(9) 123.2(2) 1_555 1_555 1_555 no H(6) C(4) H(16) 105.5(1) 1_555 1_555 1_555 no H(6) C(4) H(23) 81.8(1) 1_555 1_555 2_344 no H(6) C(4) H(24) 62.8(1) 1_555 1_555 2_344 no H(7) C(4) H(9) 77.09(9) 1_555 1_555 1_555 no H(7) C(4) H(16) 116.9(1) 1_555 1_555 1_555 no H(7) C(4) H(23) 61.03(7) 1_555 1_555 2_344 no H(7) C(4) H(24) 75.06(9) 1_555 1_555 2_344 no H(9) C(4) H(16) 102.2(1) 1_555 1_555 1_555 no H(9) C(4) H(23) 71.14(8) 1_555 1_555 2_344 no H(9) C(4) H(24) 111.4(1) 1_555 1_555 2_344 no H(16) C(4) H(23) 59.67(7) 1_555 1_555 2_344 no H(16) C(4) H(24) 45.89(5) 1_555 1_555 2_344 no H(23) C(4) H(24) 40.54(5) 2_344 1_555 2_344 no C(3) C(5) C(4) 29.8(2) 1_555 1_555 1_555 yes C(3) C(5) C(6) 90.2(3) 1_555 1_555 1_555 yes C(3) C(5) C(7) 60.3(2) 1_555 1_555 1_555 yes C(3) C(5) C(8) 30.1(1) 1_555 1_555 1_555 yes C(3) C(5) H(2) 62.2(1) 1_555 1_555 2_444 no C(3) C(5) H(5) 54.3(1) 1_555 1_555 1_555 no C(3) C(5) H(6) 149.7(4) 1_555 1_555 1_555 no C(3) C(5) H(7) 114.4(2) 1_555 1_555 1_555 no C(3) C(5) H(8) 68.5(1) 1_555 1_555 1_555 no C(3) C(5) H(23) 76.1(1) 1_555 1_555 2_344 no C(3) C(5) H(24) 98.6(2) 1_555 1_555 2_344 no C(4) C(5) C(6) 120.0(4) 1_555 1_555 1_555 yes C(4) C(5) C(7) 90.1(3) 1_555 1_555 1_555 yes C(4) C(5) C(8) 59.9(2) 1_555 1_555 1_555 yes C(4) C(5) H(2) 69.0(3) 1_555 1_555 2_444 no C(4) C(5) H(5) 24.5(2) 1_555 1_555 1_555 no C(4) C(5) H(6) 120.0(5) 1_555 1_555 1_555 no C(4) C(5) H(7) 144.2(4) 1_555 1_555 1_555 no C(4) C(5) H(8) 98.3(3) 1_555 1_555 1_555 no C(4) C(5) H(23) 87.6(3) 1_555 1_555 2_344 no C(4) C(5) H(24) 89.0(3) 1_555 1_555 2_344 no C(6) C(5) C(7) 29.9(3) 1_555 1_555 1_555 yes C(6) C(5) C(8) 60.1(3) 1_555 1_555 1_555 yes C(6) C(5) H(2) 85.1(3) 1_555 1_555 2_444 no C(6) C(5) H(5) 144.5(4) 1_555 1_555 1_555 no C(6) C(5) H(6) 120.0(5) 1_555 1_555 1_555 no C(6) C(5) H(7) 24.3(2) 1_555 1_555 1_555 no C(6) C(5) H(8) 21.8(2) 1_555 1_555 1_555 no C(6) C(5) H(23) 70.1(3) 1_555 1_555 2_344 no C(6) C(5) H(24) 106.8(3) 1_555 1_555 2_344 no C(7) C(5) C(8) 30.1(1) 1_555 1_555 1_555 yes C(7) C(5) H(2) 71.9(2) 1_555 1_555 2_444 no C(7) C(5) H(5) 114.6(2) 1_555 1_555 1_555 no C(7) C(5) H(6) 149.9(4) 1_555 1_555 1_555 no C(7) C(5) H(7) 54.2(2) 1_555 1_555 1_555 no C(7) C(5) H(8) 8.4(1) 1_555 1_555 1_555 no C(7) C(5) H(23) 65.6(2) 1_555 1_555 2_344 no C(7) C(5) H(24) 109.2(2) 1_555 1_555 2_344 no C(8) C(5) H(2) 63.1(1) 1_555 1_555 2_444 no C(8) C(5) H(5) 84.5(2) 1_555 1_555 1_555 no C(8) C(5) H(6) 177.9(4) 1_555 1_555 1_555 no C(8) C(5) H(7) 84.3(2) 1_555 1_555 1_555 no C(8) C(5) H(8) 38.4(1) 1_555 1_555 1_555 no C(8) C(5) H(23) 68.0(1) 1_555 1_555 2_344 no C(8) C(5) H(24) 106.2(2) 1_555 1_555 2_344 no H(2) C(5) H(5) 78.9(1) 2_444 1_555 1_555 no H(2) C(5) H(6) 114.8(3) 2_444 1_555 1_555 no H(2) C(5) H(7) 98.0(2) 2_444 1_555 1_555 no H(2) C(5) H(8) 73.84(9) 2_444 1_555 1_555 no H(2) C(5) H(23) 131.1(1) 2_444 1_555 2_344 no H(2) C(5) H(24) 158.0(2) 2_444 1_555 2_344 no H(5) C(5) H(6) 95.5(3) 1_555 1_555 1_555 no H(5) C(5) H(7) 168.6(2) 1_555 1_555 1_555 no H(5) C(5) H(8) 122.8(2) 1_555 1_555 1_555 no H(5) C(5) H(23) 97.4(2) 1_555 1_555 2_344 no H(5) C(5) H(24) 81.0(1) 1_555 1_555 2_344 no H(6) C(5) H(7) 95.8(3) 1_555 1_555 1_555 no H(6) C(5) H(8) 141.5(4) 1_555 1_555 1_555 no H(6) C(5) H(23) 114.1(3) 1_555 1_555 2_344 no H(6) C(5) H(24) 75.8(3) 1_555 1_555 2_344 no H(7) C(5) H(8) 46.05(9) 1_555 1_555 1_555 no H(7) C(5) H(23) 76.3(1) 1_555 1_555 2_344 no H(7) C(5) H(24) 100.0(2) 1_555 1_555 2_344 no H(8) C(5) H(23) 67.73(9) 1_555 1_555 2_344 no H(8) C(5) H(24) 110.6(1) 1_555 1_555 2_344 no H(23) C(5) H(24) 43.61(6) 2_344 1_555 2_344 no C(3) C(6) C(4) 30.1(1) 1_555 1_555 1_555 yes C(3) C(6) C(5) 59.9(3) 1_555 1_555 1_555 yes C(3) C(6) C(7) 59.6(3) 1_555 1_555 1_555 yes C(3) C(6) C(8) 29.7(1) 1_555 1_555 1_555 yes C(3) C(6) H(5) 38.55(10) 1_555 1_555 1_555 no C(3) C(6) H(6) 84.2(2) 1_555 1_555 1_555 no C(3) C(6) H(7) 176.4(4) 1_555 1_555 1_555 no C(3) C(6) H(8) 83.5(2) 1_555 1_555 1_555 no C(3) C(6) H(9) 38.9(1) 1_555 1_555 1_555 no C(3) C(6) H(20) 132.9(2) 1_555 1_555 4_444 no C(3) C(6) H(23) 74.8(1) 1_555 1_555 2_344 no C(4) C(6) C(5) 29.8(2) 1_555 1_555 1_555 yes C(4) C(6) C(7) 89.7(3) 1_555 1_555 1_555 yes C(4) C(6) C(8) 59.8(2) 1_555 1_555 1_555 yes C(4) C(6) H(5) 8.5(1) 1_555 1_555 1_555 no C(4) C(6) H(6) 54.1(2) 1_555 1_555 1_555 no C(4) C(6) H(7) 150.7(4) 1_555 1_555 1_555 no C(4) C(6) H(8) 113.5(2) 1_555 1_555 1_555 no C(4) C(6) H(9) 69.0(2) 1_555 1_555 1_555 no C(4) C(6) H(20) 161.8(2) 1_555 1_555 4_444 no C(4) C(6) H(23) 78.5(2) 1_555 1_555 2_344 no C(5) C(6) C(7) 119.5(4) 1_555 1_555 1_555 yes C(5) C(6) C(8) 89.7(3) 1_555 1_555 1_555 yes C(5) C(6) H(5) 21.4(2) 1_555 1_555 1_555 no C(5) C(6) H(6) 24.3(2) 1_555 1_555 1_555 no C(5) C(6) H(7) 121.0(5) 1_555 1_555 1_555 no C(5) C(6) H(8) 143.3(4) 1_555 1_555 1_555 no C(5) C(6) H(9) 98.8(3) 1_555 1_555 1_555 no C(5) C(6) H(20) 164.6(4) 1_555 1_555 4_444 no C(5) C(6) H(23) 85.4(3) 1_555 1_555 2_344 no C(7) C(6) C(8) 29.9(2) 1_555 1_555 1_555 yes C(7) C(6) H(5) 98.1(3) 1_555 1_555 1_555 no C(7) C(6) H(6) 143.8(4) 1_555 1_555 1_555 no C(7) C(6) H(7) 119.4(5) 1_555 1_555 1_555 no C(7) C(6) H(8) 24.0(2) 1_555 1_555 1_555 no C(7) C(6) H(9) 20.7(2) 1_555 1_555 1_555 no C(7) C(6) H(20) 74.0(3) 1_555 1_555 4_444 no C(7) C(6) H(23) 79.7(3) 1_555 1_555 2_344 no C(8) C(6) H(5) 68.3(1) 1_555 1_555 1_555 no C(8) C(6) H(6) 113.9(2) 1_555 1_555 1_555 no C(8) C(6) H(7) 149.1(4) 1_555 1_555 1_555 no C(8) C(6) H(8) 53.8(2) 1_555 1_555 1_555 no C(8) C(6) H(9) 9.2(1) 1_555 1_555 1_555 no C(8) C(6) H(20) 103.6(2) 1_555 1_555 4_444 no C(8) C(6) H(23) 75.5(2) 1_555 1_555 2_344 no H(5) C(6) H(6) 45.65(9) 1_555 1_555 1_555 no H(5) C(6) H(7) 142.3(4) 1_555 1_555 1_555 no H(5) C(6) H(8) 122.0(2) 1_555 1_555 1_555 no H(5) C(6) H(9) 77.49(10) 1_555 1_555 1_555 no H(5) C(6) H(20) 168.6(2) 1_555 1_555 4_444 no H(5) C(6) H(23) 80.0(1) 1_555 1_555 2_344 no H(6) C(6) H(7) 96.8(4) 1_555 1_555 1_555 no H(6) C(6) H(8) 167.1(3) 1_555 1_555 1_555 no H(6) C(6) H(9) 123.1(2) 1_555 1_555 1_555 no H(6) C(6) H(20) 141.9(2) 1_555 1_555 4_444 no H(6) C(6) H(23) 92.7(2) 1_555 1_555 2_344 no H(7) C(6) H(8) 95.7(3) 1_555 1_555 1_555 no H(7) C(6) H(9) 140.0(4) 1_555 1_555 1_555 no H(7) C(6) H(20) 45.5(2) 1_555 1_555 4_444 no H(7) C(6) H(23) 101.7(3) 1_555 1_555 2_344 no H(8) C(6) H(9) 44.6(1) 1_555 1_555 1_555 no H(8) C(6) H(20) 50.9(1) 1_555 1_555 4_444 no H(8) C(6) H(23) 87.6(2) 1_555 1_555 2_344 no H(9) C(6) H(20) 94.5(1) 1_555 1_555 4_444 no H(9) C(6) H(23) 76.6(1) 1_555 1_555 2_344 no H(20) C(6) H(23) 90.3(1) 4_444 1_555 2_344 no C(3) C(7) C(4) 30.5(1) 1_555 1_555 1_555 yes C(3) C(7) C(5) 60.6(2) 1_555 1_555 1_555 yes C(3) C(7) C(6) 91.2(3) 1_555 1_555 1_555 yes C(3) C(7) C(8) 29.6(2) 1_555 1_555 1_555 yes C(3) C(7) H(6) 69.2(1) 1_555 1_555 1_555 no C(3) C(7) H(7) 116.4(2) 1_555 1_555 1_555 no C(3) C(7) H(8) 148.7(4) 1_555 1_555 1_555 no C(3) C(7) H(9) 54.9(1) 1_555 1_555 1_555 no C(3) C(7) H(18) 110.2(2) 1_555 1_555 2_444 no C(3) C(7) H(20) 168.8(2) 1_555 1_555 4_444 no C(3) C(7) H(23) 79.0(1) 1_555 1_555 2_344 no C(4) C(7) C(5) 30.1(1) 1_555 1_555 1_555 yes C(4) C(7) C(6) 60.6(3) 1_555 1_555 1_555 yes C(4) C(7) C(8) 60.2(2) 1_555 1_555 1_555 yes C(4) C(7) H(6) 38.7(1) 1_555 1_555 1_555 no C(4) C(7) H(7) 85.8(2) 1_555 1_555 1_555 no C(4) C(7) H(8) 174.8(4) 1_555 1_555 1_555 no C(4) C(7) H(9) 85.4(2) 1_555 1_555 1_555 no C(4) C(7) H(18) 131.4(2) 1_555 1_555 2_444 no C(4) C(7) H(20) 141.1(2) 1_555 1_555 4_444 no C(4) C(7) H(23) 73.0(1) 1_555 1_555 2_344 no C(5) C(7) C(6) 30.6(2) 1_555 1_555 1_555 yes C(5) C(7) C(8) 90.2(3) 1_555 1_555 1_555 yes C(5) C(7) H(6) 8.7(1) 1_555 1_555 1_555 no C(5) C(7) H(7) 55.8(2) 1_555 1_555 1_555 no C(5) C(7) H(8) 149.9(4) 1_555 1_555 1_555 no C(5) C(7) H(9) 115.5(2) 1_555 1_555 1_555 no C(5) C(7) H(18) 142.4(2) 1_555 1_555 2_444 no C(5) C(7) H(20) 111.6(2) 1_555 1_555 4_444 no C(5) C(7) H(23) 71.8(2) 1_555 1_555 2_344 no C(6) C(7) C(8) 120.8(4) 1_555 1_555 1_555 yes C(6) C(7) H(6) 21.9(2) 1_555 1_555 1_555 no C(6) C(7) H(7) 25.2(2) 1_555 1_555 1_555 no C(6) C(7) H(8) 119.6(5) 1_555 1_555 1_555 no C(6) C(7) H(9) 146.0(4) 1_555 1_555 1_555 no C(6) C(7) H(18) 135.2(4) 1_555 1_555 2_444 no C(6) C(7) H(20) 81.4(3) 1_555 1_555 4_444 no C(6) C(7) H(23) 75.5(3) 1_555 1_555 2_344 no C(8) C(7) H(6) 98.9(3) 1_555 1_555 1_555 no C(8) C(7) H(7) 146.0(3) 1_555 1_555 1_555 no C(8) C(7) H(8) 119.3(5) 1_555 1_555 1_555 no C(8) C(7) H(9) 25.2(2) 1_555 1_555 1_555 no C(8) C(7) H(18) 86.7(3) 1_555 1_555 2_444 no C(8) C(7) H(20) 156.6(3) 1_555 1_555 4_444 no C(8) C(7) H(23) 88.0(3) 1_555 1_555 2_344 no H(6) C(7) H(7) 47.18(10) 1_555 1_555 1_555 no H(6) C(7) H(8) 141.3(4) 1_555 1_555 1_555 no H(6) C(7) H(9) 124.1(2) 1_555 1_555 1_555 no H(6) C(7) H(18) 141.7(2) 1_555 1_555 2_444 no H(6) C(7) H(20) 103.2(1) 1_555 1_555 4_444 no H(6) C(7) H(23) 72.97(10) 1_555 1_555 2_344 no H(7) C(7) H(8) 94.7(3) 1_555 1_555 1_555 no H(7) C(7) H(9) 171.2(2) 1_555 1_555 1_555 no H(7) C(7) H(18) 120.4(2) 1_555 1_555 2_444 no H(7) C(7) H(20) 56.2(1) 1_555 1_555 4_444 no H(7) C(7) H(23) 80.2(2) 1_555 1_555 2_344 no H(8) C(7) H(9) 94.2(4) 1_555 1_555 1_555 no H(8) C(7) H(18) 44.3(3) 1_555 1_555 2_444 no H(8) C(7) H(20) 40.6(2) 1_555 1_555 4_444 no H(8) C(7) H(23) 112.2(4) 1_555 1_555 2_344 no H(9) C(7) H(18) 66.9(1) 1_555 1_555 2_444 no H(9) C(7) H(20) 132.2(2) 1_555 1_555 4_444 no H(9) C(7) H(23) 96.1(2) 1_555 1_555 2_344 no H(18) C(7) H(20) 80.90(9) 2_444 1_555 4_444 no H(18) C(7) H(23) 145.3(2) 2_444 1_555 2_344 no H(20) C(7) H(23) 91.0(1) 4_444 1_555 2_344 no O(2) C(8) N(1) 40.15(8) 1_555 1_555 1_555 yes O(2) C(8) C(1) 58.7(1) 1_555 1_555 1_555 yes O(2) C(8) C(2) 60.1(1) 1_555 1_555 1_555 yes O(2) C(8) C(3) 76.0(2) 1_555 1_555 1_555 yes O(2) C(8) C(4) 97.2(2) 1_555 1_555 1_555 yes O(2) C(8) C(5) 116.4(2) 1_555 1_555 1_555 yes O(2) C(8) C(6) 130.0(2) 1_555 1_555 1_555 yes O(2) C(8) C(7) 131.9(3) 1_555 1_555 1_555 yes O(2) C(8) H(1) 74.02(10) 1_555 1_555 1_555 no O(2) C(8) H(2) 138.0(1) 1_555 1_555 2_444 no O(2) C(8) H(3) 77.5(1) 1_555 1_555 1_555 no O(2) C(8) H(4) 49.66(9) 1_555 1_555 1_555 no O(2) C(8) H(5) 91.0(1) 1_555 1_555 1_555 no O(2) C(8) H(7) 131.0(1) 1_555 1_555 1_555 no O(2) C(8) H(8) 126.3(2) 1_555 1_555 1_555 no O(2) C(8) H(9) 64.5(2) 1_555 1_555 1_555 no O(2) C(8) H(12) 47.24(8) 1_555 1_555 4_444 no O(2) C(8) H(17) 128.2(1) 1_555 1_555 2_444 no O(2) C(8) H(18) 124.6(1) 1_555 1_555 2_444 no O(2) C(8) H(23) 68.6(1) 1_555 1_555 2_344 no N(1) C(8) C(1) 23.28(10) 1_555 1_555 1_555 yes N(1) C(8) C(2) 45.16(9) 1_555 1_555 1_555 yes N(1) C(8) C(3) 36.4(2) 1_555 1_555 1_555 yes N(1) C(8) C(4) 63.0(1) 1_555 1_555 1_555 yes N(1) C(8) C(5) 90.5(2) 1_555 1_555 1_555 yes N(1) C(8) C(6) 118.1(2) 1_555 1_555 1_555 yes N(1) C(8) C(7) 142.8(3) 1_555 1_555 1_555 yes N(1) C(8) H(1) 36.46(6) 1_555 1_555 1_555 no N(1) C(8) H(2) 102.2(1) 1_555 1_555 2_444 no N(1) C(8) H(3) 61.14(8) 1_555 1_555 1_555 no N(1) C(8) H(4) 51.62(8) 1_555 1_555 1_555 no N(1) C(8) H(5) 54.92(8) 1_555 1_555 1_555 no N(1) C(8) H(7) 125.5(1) 1_555 1_555 1_555 no N(1) C(8) H(8) 158.4(2) 1_555 1_555 1_555 no N(1) C(8) H(9) 90.5(2) 1_555 1_555 1_555 no N(1) C(8) H(12) 86.5(1) 1_555 1_555 4_444 no N(1) C(8) H(17) 119.4(1) 1_555 1_555 2_444 no N(1) C(8) H(18) 148.5(1) 1_555 1_555 2_444 no N(1) C(8) H(23) 79.25(9) 1_555 1_555 2_344 no C(1) C(8) C(2) 30.7(1) 1_555 1_555 1_555 yes C(1) C(8) C(3) 29.8(2) 1_555 1_555 1_555 yes C(1) C(8) C(4) 61.0(2) 1_555 1_555 1_555 yes C(1) C(8) C(5) 90.9(2) 1_555 1_555 1_555 yes C(1) C(8) C(6) 121.2(2) 1_555 1_555 1_555 yes C(1) C(8) C(7) 150.6(3) 1_555 1_555 1_555 yes C(1) C(8) H(1) 15.42(9) 1_555 1_555 1_555 no C(1) C(8) H(2) 80.5(1) 1_555 1_555 2_444 no C(1) C(8) H(3) 42.05(10) 1_555 1_555 1_555 no C(1) C(8) H(4) 45.8(1) 1_555 1_555 1_555 no C(1) C(8) H(5) 52.0(1) 1_555 1_555 1_555 no C(1) C(8) H(7) 130.2(2) 1_555 1_555 1_555 no C(1) C(8) H(8) 173.8(2) 1_555 1_555 1_555 no C(1) C(8) H(9) 89.8(3) 1_555 1_555 1_555 no C(1) C(8) H(12) 99.9(2) 1_555 1_555 4_444 no C(1) C(8) H(17) 97.3(1) 1_555 1_555 2_444 no C(1) C(8) H(18) 133.0(2) 1_555 1_555 2_444 no C(1) C(8) H(23) 100.3(1) 1_555 1_555 2_344 no C(2) C(8) C(3) 59.2(2) 1_555 1_555 1_555 yes C(2) C(8) C(4) 89.6(2) 1_555 1_555 1_555 yes C(2) C(8) C(5) 118.8(2) 1_555 1_555 1_555 yes C(2) C(8) C(6) 147.7(2) 1_555 1_555 1_555 yes C(2) C(8) C(7) 168.0(4) 1_555 1_555 1_555 yes C(2) C(8) H(1) 37.39(9) 1_555 1_555 1_555 no C(2) C(8) H(2) 80.1(1) 1_555 1_555 2_444 no C(2) C(8) H(3) 18.06(8) 1_555 1_555 1_555 no C(2) C(8) H(4) 19.69(9) 1_555 1_555 1_555 no C(2) C(8) H(5) 80.8(1) 1_555 1_555 1_555 no C(2) C(8) H(7) 156.2(2) 1_555 1_555 1_555 no C(2) C(8) H(8) 153.1(2) 1_555 1_555 1_555 no C(2) C(8) H(9) 61.9(2) 1_555 1_555 1_555 no C(2) C(8) H(12) 83.6(1) 1_555 1_555 4_444 no C(2) C(8) H(17) 76.6(1) 1_555 1_555 2_444 no C(2) C(8) H(18) 104.6(1) 1_555 1_555 2_444 no C(2) C(8) H(23) 122.7(1) 1_555 1_555 2_344 no C(3) C(8) C(4) 31.2(2) 1_555 1_555 1_555 yes C(3) C(8) C(5) 61.1(2) 1_555 1_555 1_555 yes C(3) C(8) C(6) 91.4(3) 1_555 1_555 1_555 yes C(3) C(8) C(7) 120.8(4) 1_555 1_555 1_555 yes C(3) C(8) H(1) 23.6(2) 1_555 1_555 1_555 no C(3) C(8) H(2) 72.3(2) 1_555 1_555 2_444 no C(3) C(8) H(3) 65.5(2) 1_555 1_555 1_555 no C(3) C(8) H(4) 75.6(2) 1_555 1_555 1_555 no C(3) C(8) H(5) 22.2(2) 1_555 1_555 1_555 no C(3) C(8) H(7) 100.4(3) 1_555 1_555 1_555 no C(3) C(8) H(8) 144.5(3) 1_555 1_555 1_555 no C(3) C(8) H(9) 119.7(4) 1_555 1_555 1_555 no C(3) C(8) H(12) 122.9(3) 1_555 1_555 4_444 no C(3) C(8) H(17) 106.2(3) 1_555 1_555 2_444 no C(3) C(8) H(18) 145.9(3) 1_555 1_555 2_444 no C(3) C(8) H(23) 85.9(2) 1_555 1_555 2_344 no C(4) C(8) C(5) 30.0(1) 1_555 1_555 1_555 yes C(4) C(8) C(6) 60.3(2) 1_555 1_555 1_555 yes C(4) C(8) C(7) 89.6(3) 1_555 1_555 1_555 yes C(4) C(8) H(1) 52.3(1) 1_555 1_555 1_555 no C(4) C(8) H(2) 67.9(2) 1_555 1_555 2_444 no C(4) C(8) H(3) 92.0(2) 1_555 1_555 1_555 no C(4) C(8) H(4) 106.7(2) 1_555 1_555 1_555 no C(4) C(8) H(5) 9.0(1) 1_555 1_555 1_555 no C(4) C(8) H(7) 69.2(1) 1_555 1_555 1_555 no C(4) C(8) H(8) 113.3(2) 1_555 1_555 1_555 no C(4) C(8) H(9) 150.8(3) 1_555 1_555 1_555 no C(4) C(8) H(12) 141.7(2) 1_555 1_555 4_444 no C(4) C(8) H(17) 110.1(2) 1_555 1_555 2_444 no C(4) C(8) H(18) 137.6(2) 1_555 1_555 2_444 no C(4) C(8) H(23) 72.7(1) 1_555 1_555 2_344 no C(5) C(8) C(6) 30.3(1) 1_555 1_555 1_555 yes C(5) C(8) C(7) 59.6(3) 1_555 1_555 1_555 yes C(5) C(8) H(1) 81.4(1) 1_555 1_555 1_555 no C(5) C(8) H(2) 70.0(1) 1_555 1_555 2_444 no C(5) C(8) H(3) 117.5(2) 1_555 1_555 1_555 no C(5) C(8) H(4) 136.7(2) 1_555 1_555 1_555 no C(5) C(8) H(5) 39.0(1) 1_555 1_555 1_555 no C(5) C(8) H(7) 39.2(1) 1_555 1_555 1_555 no C(5) C(8) H(8) 83.4(2) 1_555 1_555 1_555 no C(5) C(8) H(9) 179.0(3) 1_555 1_555 1_555 no C(5) C(8) H(12) 143.4(2) 1_555 1_555 4_444 no C(5) C(8) H(17) 108.4(2) 1_555 1_555 2_444 no C(5) C(8) H(18) 116.9(2) 1_555 1_555 2_444 no C(5) C(8) H(23) 64.0(1) 1_555 1_555 2_344 no C(6) C(8) C(7) 29.4(2) 1_555 1_555 1_555 yes C(6) C(8) H(1) 111.0(2) 1_555 1_555 1_555 no C(6) C(8) H(2) 77.9(2) 1_555 1_555 2_444 no C(6) C(8) H(3) 140.2(2) 1_555 1_555 1_555 no C(6) C(8) H(4) 166.8(2) 1_555 1_555 1_555 no C(6) C(8) H(5) 69.3(2) 1_555 1_555 1_555 no C(6) C(8) H(7) 9.0(1) 1_555 1_555 1_555 no C(6) C(8) H(8) 53.1(2) 1_555 1_555 1_555 no C(6) C(8) H(9) 148.9(3) 1_555 1_555 1_555 no C(6) C(8) H(12) 126.9(2) 1_555 1_555 4_444 no C(6) C(8) H(17) 101.8(2) 1_555 1_555 2_444 no C(6) C(8) H(18) 92.5(2) 1_555 1_555 2_444 no C(6) C(8) H(23) 62.3(1) 1_555 1_555 2_344 no C(7) C(8) H(1) 139.3(3) 1_555 1_555 1_555 no C(7) C(8) H(2) 88.5(3) 1_555 1_555 2_444 no C(7) C(8) H(3) 150.1(3) 1_555 1_555 1_555 no C(7) C(8) H(4) 163.5(3) 1_555 1_555 1_555 no C(7) C(8) H(5) 98.6(3) 1_555 1_555 1_555 no C(7) C(8) H(7) 20.4(2) 1_555 1_555 1_555 no C(7) C(8) H(8) 23.9(2) 1_555 1_555 1_555 no C(7) C(8) H(9) 119.6(4) 1_555 1_555 1_555 no C(7) C(8) H(12) 104.2(3) 1_555 1_555 4_444 no C(7) C(8) H(17) 92.5(3) 1_555 1_555 2_444 no C(7) C(8) H(18) 68.5(2) 1_555 1_555 2_444 no C(7) C(8) H(23) 68.3(3) 1_555 1_555 2_344 no H(1) C(8) H(2) 65.88(8) 1_555 1_555 2_444 no H(1) C(8) H(3) 41.84(5) 1_555 1_555 1_555 no H(1) C(8) H(4) 55.85(7) 1_555 1_555 1_555 no H(1) C(8) H(5) 43.74(5) 1_555 1_555 1_555 no H(1) C(8) H(7) 119.9(1) 1_555 1_555 1_555 no H(1) C(8) H(8) 158.9(2) 1_555 1_555 1_555 no H(1) C(8) H(9) 99.2(2) 1_555 1_555 1_555 no H(1) C(8) H(12) 114.7(1) 1_555 1_555 4_444 no H(1) C(8) H(17) 88.9(1) 1_555 1_555 2_444 no H(1) C(8) H(18) 128.0(1) 1_555 1_555 2_444 no H(1) C(8) H(23) 106.6(1) 1_555 1_555 2_344 no H(2) C(8) H(3) 64.70(8) 2_444 1_555 1_555 no H(2) C(8) H(4) 95.6(1) 2_444 1_555 1_555 no H(2) C(8) H(5) 68.58(9) 2_444 1_555 1_555 no H(2) C(8) H(7) 81.9(1) 2_444 1_555 1_555 no H(2) C(8) H(8) 95.1(2) 2_444 1_555 1_555 no H(2) C(8) H(9) 109.5(3) 2_444 1_555 1_555 no H(2) C(8) H(12) 146.1(1) 2_444 1_555 4_444 no H(2) C(8) H(17) 42.44(5) 2_444 1_555 2_444 no H(2) C(8) H(18) 75.42(9) 2_444 1_555 2_444 no H(2) C(8) H(23) 134.0(1) 2_444 1_555 2_344 no H(3) C(8) H(4) 30.95(4) 1_555 1_555 1_555 no H(3) C(8) H(5) 84.28(10) 1_555 1_555 1_555 no H(3) C(8) H(7) 146.1(2) 1_555 1_555 1_555 no H(3) C(8) H(8) 139.5(2) 1_555 1_555 1_555 no H(3) C(8) H(9) 62.8(2) 1_555 1_555 1_555 no H(3) C(8) H(12) 92.8(1) 1_555 1_555 4_444 no H(3) C(8) H(17) 59.03(7) 1_555 1_555 2_444 no H(3) C(8) H(18) 90.9(1) 1_555 1_555 2_444 no H(3) C(8) H(23) 140.1(1) 1_555 1_555 2_344 no H(4) C(8) H(5) 97.7(1) 1_555 1_555 1_555 no H(4) C(8) H(7) 175.8(2) 1_555 1_555 1_555 no H(4) C(8) H(8) 139.7(2) 1_555 1_555 1_555 no H(4) C(8) H(9) 44.1(2) 1_555 1_555 1_555 no H(4) C(8) H(12) 64.18(9) 1_555 1_555 4_444 no H(4) C(8) H(17) 80.03(10) 1_555 1_555 2_444 no H(4) C(8) H(18) 97.0(1) 1_555 1_555 2_444 no H(4) C(8) H(23) 118.0(1) 1_555 1_555 2_344 no H(5) C(8) H(7) 78.21(9) 1_555 1_555 1_555 no H(5) C(8) H(8) 122.3(2) 1_555 1_555 1_555 no H(5) C(8) H(9) 141.8(3) 1_555 1_555 1_555 no H(5) C(8) H(12) 137.4(1) 1_555 1_555 4_444 no H(5) C(8) H(17) 109.7(1) 1_555 1_555 2_444 no H(5) C(8) H(18) 142.1(2) 1_555 1_555 2_444 no H(5) C(8) H(23) 76.15(8) 1_555 1_555 2_344 no H(7) C(8) H(8) 44.25(8) 1_555 1_555 1_555 no H(7) C(8) H(9) 140.0(3) 1_555 1_555 1_555 no H(7) C(8) H(12) 119.7(1) 1_555 1_555 4_444 no H(7) C(8) H(17) 100.1(1) 1_555 1_555 2_444 no H(7) C(8) H(18) 85.61(9) 1_555 1_555 2_444 no H(7) C(8) H(23) 62.45(7) 1_555 1_555 2_344 no H(8) C(8) H(9) 95.8(2) 1_555 1_555 1_555 no H(8) C(8) H(12) 86.2(1) 1_555 1_555 4_444 no H(8) C(8) H(17) 82.1(1) 1_555 1_555 2_444 no H(8) C(8) H(18) 48.97(8) 1_555 1_555 2_444 no H(8) C(8) H(23) 79.5(1) 1_555 1_555 2_344 no H(9) C(8) H(12) 37.0(2) 1_555 1_555 4_444 no H(9) C(8) H(17) 70.9(2) 1_555 1_555 2_444 no H(9) C(8) H(18) 62.1(2) 1_555 1_555 2_444 no H(9) C(8) H(23) 116.4(3) 1_555 1_555 2_344 no H(12) C(8) H(17) 104.8(1) 4_444 1_555 2_444 no H(12) C(8) H(18) 80.27(9) 4_444 1_555 2_444 no H(12) C(8) H(23) 79.6(1) 4_444 1_555 2_344 no H(17) C(8) H(18) 39.95(4) 2_444 1_555 2_444 no H(17) C(8) H(23) 160.8(1) 2_444 1_555 2_344 no H(18) C(8) H(23) 125.4(1) 2_444 1_555 2_344 no O(1) C(9) N(1) 119.3(3) 1_555 1_555 1_555 yes O(1) C(9) C(1) 89.7(2) 1_555 1_555 1_555 yes O(1) C(9) C(2) 83.5(2) 1_555 1_555 1_555 yes O(1) C(9) C(3) 102.3(3) 1_555 1_555 1_555 yes O(1) C(9) C(10) 122.2(3) 1_555 1_555 1_555 yes O(1) C(9) C(11) 98.8(2) 1_555 1_555 1_555 yes O(1) C(9) C(12) 79.0(2) 1_555 1_555 1_555 yes O(1) C(9) C(19) 136.1(3) 1_555 1_555 1_555 yes O(1) C(9) C(20) 139.2(3) 1_555 1_555 1_555 yes O(1) C(9) C(21) 144.4(3) 1_555 1_555 1_555 yes O(1) C(9) C(22) 119.6(3) 1_555 1_555 1_555 yes O(1) C(9) C(23) 96.4(3) 1_555 1_555 1_555 yes O(1) C(9) H(1) 67.9(2) 1_555 1_555 1_555 no O(1) C(9) H(2) 74.3(2) 1_555 1_555 1_555 no O(1) C(9) H(5) 91.6(3) 1_555 1_555 1_555 no O(1) C(9) H(10) 68.5(2) 1_555 1_555 1_555 no O(1) C(9) H(13) 20.0(2) 1_555 1_555 3_544 no O(1) C(9) H(16) 139.4(3) 1_555 1_555 1_555 no O(1) C(9) H(17) 88.6(2) 1_555 1_555 1_555 no N(1) C(9) C(1) 32.9(2) 1_555 1_555 1_555 yes N(1) C(9) C(2) 36.2(2) 1_555 1_555 1_555 yes N(1) C(9) C(3) 34.9(2) 1_555 1_555 1_555 yes N(1) C(9) C(10) 118.2(3) 1_555 1_555 1_555 yes N(1) C(9) C(11) 140.2(3) 1_555 1_555 1_555 yes N(1) C(9) C(12) 144.6(3) 1_555 1_555 1_555 yes N(1) C(9) C(19) 96.0(2) 1_555 1_555 1_555 yes N(1) C(9) C(20) 27.9(2) 1_555 1_555 1_555 yes N(1) C(9) C(21) 59.3(2) 1_555 1_555 1_555 yes N(1) C(9) C(22) 75.3(2) 1_555 1_555 1_555 yes N(1) C(9) C(23) 75.8(2) 1_555 1_555 1_555 yes N(1) C(9) H(1) 56.8(2) 1_555 1_555 1_555 no N(1) C(9) H(2) 48.5(2) 1_555 1_555 1_555 no N(1) C(9) H(5) 68.9(2) 1_555 1_555 1_555 no N(1) C(9) H(10) 134.9(3) 1_555 1_555 1_555 no N(1) C(9) H(13) 100.1(2) 1_555 1_555 3_544 no N(1) C(9) H(16) 78.3(2) 1_555 1_555 1_555 no N(1) C(9) H(17) 65.5(2) 1_555 1_555 1_555 no C(1) C(9) C(2) 22.1(1) 1_555 1_555 1_555 yes C(1) C(9) C(3) 21.7(1) 1_555 1_555 1_555 yes C(1) C(9) C(10) 141.7(3) 1_555 1_555 1_555 yes C(1) C(9) C(11) 171.0(2) 1_555 1_555 1_555 yes C(1) C(9) C(12) 159.3(2) 1_555 1_555 1_555 yes C(1) C(9) C(19) 113.1(2) 1_555 1_555 1_555 yes C(1) C(9) C(20) 60.6(1) 1_555 1_555 1_555 yes C(1) C(9) C(21) 91.5(2) 1_555 1_555 1_555 yes C(1) C(9) C(22) 102.4(2) 1_555 1_555 1_555 yes C(1) C(9) C(23) 92.3(2) 1_555 1_555 1_555 yes C(1) C(9) H(1) 23.96(9) 1_555 1_555 1_555 no C(1) C(9) H(2) 36.84(10) 1_555 1_555 1_555 no C(1) C(9) H(5) 51.5(1) 1_555 1_555 1_555 no C(1) C(9) H(10) 139.9(2) 1_555 1_555 1_555 no C(1) C(9) H(13) 73.1(1) 1_555 1_555 3_544 no C(1) C(9) H(16) 91.7(1) 1_555 1_555 1_555 no C(1) C(9) H(17) 75.7(1) 1_555 1_555 1_555 no C(2) C(9) C(3) 43.08(10) 1_555 1_555 1_555 yes C(2) C(9) C(10) 154.3(2) 1_555 1_555 1_555 yes C(2) C(9) C(11) 161.7(2) 1_555 1_555 1_555 yes C(2) C(9) C(12) 137.7(2) 1_555 1_555 1_555 yes C(2) C(9) C(19) 130.4(2) 1_555 1_555 1_555 yes C(2) C(9) C(20) 58.2(1) 1_555 1_555 1_555 yes C(2) C(9) C(21) 84.4(1) 1_555 1_555 1_555 yes C(2) C(9) C(22) 87.0(1) 1_555 1_555 1_555 yes C(2) C(9) C(23) 72.1(1) 1_555 1_555 1_555 yes C(2) C(9) H(1) 34.17(9) 1_555 1_555 1_555 no C(2) C(9) H(2) 15.49(7) 1_555 1_555 1_555 no C(2) C(9) H(5) 73.0(1) 1_555 1_555 1_555 no C(2) C(9) H(10) 118.7(1) 1_555 1_555 1_555 no C(2) C(9) H(13) 64.00(9) 1_555 1_555 3_544 no C(2) C(9) H(16) 110.0(1) 1_555 1_555 1_555 no C(2) C(9) H(17) 54.54(9) 1_555 1_555 1_555 no C(3) C(9) C(10) 121.1(2) 1_555 1_555 1_555 yes C(3) C(9) C(11) 150.6(2) 1_555 1_555 1_555 yes C(3) C(9) C(12) 178.7(2) 1_555 1_555 1_555 yes C(3) C(9) C(19) 92.1(2) 1_555 1_555 1_555 yes C(3) C(9) C(20) 60.4(1) 1_555 1_555 1_555 yes C(3) C(9) C(21) 91.2(1) 1_555 1_555 1_555 yes C(3) C(9) C(22) 110.1(1) 1_555 1_555 1_555 yes C(3) C(9) C(23) 108.1(1) 1_555 1_555 1_555 yes C(3) C(9) H(1) 35.14(7) 1_555 1_555 1_555 no C(3) C(9) H(2) 58.31(8) 1_555 1_555 1_555 no C(3) C(9) H(5) 35.08(7) 1_555 1_555 1_555 no C(3) C(9) H(10) 161.6(1) 1_555 1_555 1_555 no C(3) C(9) H(13) 89.4(1) 1_555 1_555 3_544 no C(3) C(9) H(16) 70.57(10) 1_555 1_555 1_555 no C(3) C(9) H(17) 93.7(1) 1_555 1_555 1_555 no C(10) C(9) C(11) 29.6(2) 1_555 1_555 1_555 yes C(10) C(9) C(12) 57.7(2) 1_555 1_555 1_555 yes C(10) C(9) C(19) 29.1(2) 1_555 1_555 1_555 yes C(10) C(9) C(20) 97.1(2) 1_555 1_555 1_555 yes C(10) C(9) C(21) 74.9(2) 1_555 1_555 1_555 yes C(10) C(9) C(22) 81.2(2) 1_555 1_555 1_555 yes C(10) C(9) C(23) 103.4(3) 1_555 1_555 1_555 yes C(10) C(9) H(1) 149.2(3) 1_555 1_555 1_555 no C(10) C(9) H(2) 160.6(3) 1_555 1_555 1_555 no C(10) C(9) H(5) 102.6(2) 1_555 1_555 1_555 no C(10) C(9) H(10) 76.5(2) 1_555 1_555 1_555 no C(10) C(9) H(13) 141.7(2) 1_555 1_555 3_544 no C(10) C(9) H(16) 50.6(2) 1_555 1_555 1_555 no C(10) C(9) H(17) 121.4(3) 1_555 1_555 1_555 no C(11) C(9) C(12) 28.3(1) 1_555 1_555 1_555 yes C(11) C(9) C(19) 58.5(1) 1_555 1_555 1_555 yes C(11) C(9) C(20) 113.2(2) 1_555 1_555 1_555 yes C(11) C(9) C(21) 83.3(2) 1_555 1_555 1_555 yes C(11) C(9) C(22) 76.0(2) 1_555 1_555 1_555 yes C(11) C(9) C(23) 89.6(2) 1_555 1_555 1_555 yes C(11) C(9) H(1) 161.6(2) 1_555 1_555 1_555 no C(11) C(9) H(2) 149.0(2) 1_555 1_555 1_555 no C(11) C(9) H(5) 124.8(2) 1_555 1_555 1_555 no C(11) C(9) H(10) 47.6(1) 1_555 1_555 1_555 no C(11) C(9) H(13) 115.8(1) 1_555 1_555 3_544 no C(11) C(9) H(16) 80.0(1) 1_555 1_555 1_555 no C(11) C(9) H(17) 107.2(2) 1_555 1_555 1_555 no C(12) C(9) C(19) 86.7(2) 1_555 1_555 1_555 yes C(12) C(9) C(20) 118.8(2) 1_555 1_555 1_555 yes C(12) C(9) C(21) 87.9(1) 1_555 1_555 1_555 yes C(12) C(9) C(22) 69.3(1) 1_555 1_555 1_555 yes C(12) C(9) C(23) 72.0(1) 1_555 1_555 1_555 yes C(12) C(9) H(1) 146.2(2) 1_555 1_555 1_555 no C(12) C(9) H(2) 122.5(1) 1_555 1_555 1_555 no C(12) C(9) H(5) 144.9(2) 1_555 1_555 1_555 no C(12) C(9) H(10) 19.38(8) 1_555 1_555 1_555 no C(12) C(9) H(13) 91.9(1) 1_555 1_555 3_544 no C(12) C(9) H(16) 108.3(1) 1_555 1_555 1_555 no C(12) C(9) H(17) 86.6(1) 1_555 1_555 1_555 no C(19) C(9) C(20) 83.9(2) 1_555 1_555 1_555 yes C(19) C(9) C(21) 74.9(2) 1_555 1_555 1_555 yes C(19) C(9) C(22) 92.7(2) 1_555 1_555 1_555 yes C(19) C(9) C(23) 118.3(2) 1_555 1_555 1_555 yes C(19) C(9) H(1) 122.0(2) 1_555 1_555 1_555 no C(19) C(9) H(2) 144.5(2) 1_555 1_555 1_555 no C(19) C(9) H(5) 76.9(1) 1_555 1_555 1_555 no C(19) C(9) H(10) 105.5(2) 1_555 1_555 1_555 no C(19) C(9) H(13) 153.7(2) 1_555 1_555 3_544 no C(19) C(9) H(16) 21.57(9) 1_555 1_555 1_555 no C(19) C(9) H(17) 132.1(2) 1_555 1_555 1_555 no C(20) C(9) C(21) 31.4(1) 1_555 1_555 1_555 yes C(20) C(9) C(22) 51.0(1) 1_555 1_555 1_555 yes C(20) C(9) C(23) 60.7(1) 1_555 1_555 1_555 yes C(20) C(9) H(1) 84.5(1) 1_555 1_555 1_555 no C(20) C(9) H(2) 65.1(1) 1_555 1_555 1_555 no C(20) C(9) H(5) 90.3(1) 1_555 1_555 1_555 no C(20) C(9) H(10) 115.6(2) 1_555 1_555 1_555 no C(20) C(9) H(13) 119.2(1) 1_555 1_555 3_544 no C(20) C(9) H(16) 73.5(1) 1_555 1_555 1_555 no C(20) C(9) H(17) 58.8(1) 1_555 1_555 1_555 no C(21) C(9) C(22) 26.28(10) 1_555 1_555 1_555 yes C(21) C(9) C(23) 48.0(1) 1_555 1_555 1_555 yes C(21) C(9) H(1) 114.9(1) 1_555 1_555 1_555 no C(21) C(9) H(2) 85.7(1) 1_555 1_555 1_555 no C(21) C(9) H(5) 116.5(1) 1_555 1_555 1_555 no C(21) C(9) H(10) 88.6(1) 1_555 1_555 1_555 no C(21) C(9) H(13) 131.3(1) 1_555 1_555 3_544 no C(21) C(9) H(16) 76.1(1) 1_555 1_555 1_555 no C(21) C(9) H(17) 57.5(1) 1_555 1_555 1_555 no C(22) C(9) C(23) 25.7(1) 1_555 1_555 1_555 yes C(22) C(9) H(1) 121.2(2) 1_555 1_555 1_555 no C(22) C(9) H(2) 81.3(1) 1_555 1_555 1_555 no C(22) C(9) H(5) 141.1(1) 1_555 1_555 1_555 no C(22) C(9) H(10) 64.8(1) 1_555 1_555 1_555 no C(22) C(9) H(13) 111.4(1) 1_555 1_555 3_544 no C(22) C(9) H(16) 99.7(1) 1_555 1_555 1_555 no C(22) C(9) H(17) 41.19(9) 1_555 1_555 1_555 no C(23) C(9) H(1) 104.1(1) 1_555 1_555 1_555 no C(23) C(9) H(2) 61.90(10) 1_555 1_555 1_555 no C(23) C(9) H(5) 143.0(1) 1_555 1_555 1_555 no C(23) C(9) H(10) 59.2(1) 1_555 1_555 1_555 no C(23) C(9) H(13) 86.0(1) 1_555 1_555 3_544 no C(23) C(9) H(16) 124.0(2) 1_555 1_555 1_555 no C(23) C(9) H(17) 18.37(7) 1_555 1_555 1_555 no H(1) C(9) H(2) 42.17(5) 1_555 1_555 1_555 no H(1) C(9) H(5) 46.64(7) 1_555 1_555 1_555 no H(1) C(9) H(10) 130.4(1) 1_555 1_555 1_555 no H(1) C(9) H(13) 54.38(7) 1_555 1_555 3_544 no H(1) C(9) H(16) 101.6(1) 1_555 1_555 1_555 no H(1) C(9) H(17) 85.7(1) 1_555 1_555 1_555 no H(2) C(9) H(5) 86.02(8) 1_555 1_555 1_555 no H(2) C(9) H(10) 103.3(1) 1_555 1_555 1_555 no H(2) C(9) H(13) 54.29(5) 1_555 1_555 3_544 no H(2) C(9) H(16) 125.0(1) 1_555 1_555 1_555 no H(2) C(9) H(17) 43.56(5) 1_555 1_555 1_555 no H(5) C(9) H(10) 154.1(1) 1_555 1_555 1_555 no H(5) C(9) H(13) 89.75(9) 1_555 1_555 3_544 no H(5) C(9) H(16) 59.07(8) 1_555 1_555 1_555 no H(5) C(9) H(17) 127.2(1) 1_555 1_555 1_555 no H(10) C(9) H(13) 77.03(9) 1_555 1_555 3_544 no H(10) C(9) H(16) 127.0(1) 1_555 1_555 1_555 no H(10) C(9) H(17) 70.75(9) 1_555 1_555 1_555 no H(13) C(9) H(16) 147.5(1) 3_544 1_555 1_555 no H(13) C(9) H(17) 73.93(8) 3_544 1_555 1_555 no H(16) C(9) H(17) 130.9(1) 1_555 1_555 1_555 no O(1) C(10) N(1) 55.7(1) 1_555 1_555 1_555 yes O(1) C(10) C(9) 25.7(2) 1_555 1_555 1_555 yes O(1) C(10) C(11) 99.4(2) 1_555 1_555 1_555 yes O(1) C(10) C(12) 75.4(2) 1_555 1_555 1_555 yes O(1) C(10) C(16) 126.4(2) 1_555 1_555 1_555 yes O(1) C(10) C(17) 148.3(2) 1_555 1_555 1_555 yes O(1) C(10) C(18) 151.6(2) 1_555 1_555 1_555 yes O(1) C(10) C(19) 132.2(3) 1_555 1_555 1_555 yes O(1) C(10) C(20) 79.2(1) 1_555 1_555 1_555 yes O(1) C(10) C(21) 96.8(1) 1_555 1_555 1_555 yes O(1) C(10) C(22) 86.2(1) 1_555 1_555 1_555 yes O(1) C(10) C(34) 121.1(2) 1_555 1_555 1_555 yes O(1) C(10) H(10) 57.9(1) 1_555 1_555 1_555 no O(1) C(10) H(15) 148.2(2) 1_555 1_555 1_555 no O(1) C(10) H(16) 111.3(2) 1_555 1_555 1_555 no O(1) C(10) H(21) 88.4(1) 1_555 1_555 1_554 no N(1) C(10) C(9) 30.1(2) 1_555 1_555 1_555 yes N(1) C(10) C(11) 141.6(3) 1_555 1_555 1_555 yes N(1) C(10) C(12) 114.5(2) 1_555 1_555 1_555 yes N(1) C(10) C(16) 167.6(2) 1_555 1_555 1_555 yes N(1) C(10) C(17) 153.3(2) 1_555 1_555 1_555 yes N(1) C(10) C(18) 125.5(2) 1_555 1_555 1_555 yes N(1) C(10) C(19) 96.0(2) 1_555 1_555 1_555 yes N(1) C(10) C(20) 26.83(10) 1_555 1_555 1_555 yes N(1) C(10) C(21) 54.5(1) 1_555 1_555 1_555 yes N(1) C(10) C(22) 63.9(1) 1_555 1_555 1_555 yes N(1) C(10) C(34) 72.7(1) 1_555 1_555 1_555 yes N(1) C(10) H(10) 93.3(1) 1_555 1_555 1_555 no N(1) C(10) H(15) 116.9(1) 1_555 1_555 1_555 no N(1) C(10) H(16) 73.2(1) 1_555 1_555 1_555 no N(1) C(10) H(21) 116.0(1) 1_555 1_555 1_554 no C(9) C(10) C(11) 119.4(3) 1_555 1_555 1_555 yes C(9) C(10) C(12) 92.3(2) 1_555 1_555 1_555 yes C(9) C(10) C(16) 149.8(3) 1_555 1_555 1_555 yes C(9) C(10) C(17) 171.5(3) 1_555 1_555 1_555 yes C(9) C(10) C(18) 148.5(3) 1_555 1_555 1_555 yes C(9) C(10) C(19) 119.0(3) 1_555 1_555 1_555 yes C(9) C(10) C(20) 53.9(2) 1_555 1_555 1_555 yes C(9) C(10) C(21) 75.3(2) 1_555 1_555 1_555 yes C(9) C(10) C(22) 72.5(2) 1_555 1_555 1_555 yes C(9) C(10) C(34) 98.1(2) 1_555 1_555 1_555 yes C(9) C(10) H(10) 71.5(2) 1_555 1_555 1_555 no C(9) C(10) H(15) 140.4(2) 1_555 1_555 1_555 no C(9) C(10) H(16) 95.4(2) 1_555 1_555 1_555 no C(9) C(10) H(21) 104.0(2) 1_555 1_555 1_554 no C(11) C(10) C(12) 27.7(2) 1_555 1_555 1_555 yes C(11) C(10) C(16) 31.0(2) 1_555 1_555 1_555 yes C(11) C(10) C(17) 61.5(2) 1_555 1_555 1_555 yes C(11) C(10) C(18) 90.7(2) 1_555 1_555 1_555 yes C(11) C(10) C(19) 120.9(3) 1_555 1_555 1_555 yes C(11) C(10) C(20) 134.5(3) 1_555 1_555 1_555 yes C(11) C(10) C(21) 108.6(3) 1_555 1_555 1_555 yes C(11) C(10) C(22) 87.9(2) 1_555 1_555 1_555 yes C(11) C(10) C(34) 105.2(2) 1_555 1_555 1_555 yes C(11) C(10) H(10) 49.1(2) 1_555 1_555 1_555 no C(11) C(10) H(15) 99.3(2) 1_555 1_555 1_555 no C(11) C(10) H(16) 144.4(3) 1_555 1_555 1_555 no C(11) C(10) H(21) 88.8(2) 1_555 1_555 1_554 no C(12) C(10) C(16) 58.7(1) 1_555 1_555 1_555 yes C(12) C(10) C(17) 89.1(2) 1_555 1_555 1_555 yes C(12) C(10) C(18) 118.4(2) 1_555 1_555 1_555 yes C(12) C(10) C(19) 148.5(3) 1_555 1_555 1_555 yes C(12) C(10) C(20) 115.1(2) 1_555 1_555 1_555 yes C(12) C(10) C(21) 97.6(2) 1_555 1_555 1_555 yes C(12) C(10) C(22) 72.8(1) 1_555 1_555 1_555 yes C(12) C(10) C(34) 106.0(2) 1_555 1_555 1_555 yes C(12) C(10) H(10) 21.38(9) 1_555 1_555 1_555 no C(12) C(10) H(15) 126.9(1) 1_555 1_555 1_555 no C(12) C(10) H(16) 172.2(2) 1_555 1_555 1_555 no C(12) C(10) H(21) 101.8(1) 1_555 1_555 1_554 no C(16) C(10) C(17) 30.4(1) 1_555 1_555 1_555 yes C(16) C(10) C(18) 59.7(1) 1_555 1_555 1_555 yes C(16) C(10) C(19) 89.9(2) 1_555 1_555 1_555 yes C(16) C(10) C(20) 143.2(2) 1_555 1_555 1_555 yes C(16) C(10) C(21) 114.3(2) 1_555 1_555 1_555 yes C(16) C(10) C(22) 103.6(2) 1_555 1_555 1_555 yes C(16) C(10) C(34) 98.5(2) 1_555 1_555 1_555 yes C(16) C(10) H(10) 80.1(1) 1_555 1_555 1_555 no C(16) C(10) H(15) 68.3(1) 1_555 1_555 1_555 no C(16) C(10) H(16) 113.4(2) 1_555 1_555 1_555 no C(16) C(10) H(21) 76.3(1) 1_555 1_555 1_554 no C(17) C(10) C(18) 29.2(1) 1_555 1_555 1_555 yes C(17) C(10) C(19) 59.4(2) 1_555 1_555 1_555 yes C(17) C(10) C(20) 132.5(2) 1_555 1_555 1_555 yes C(17) C(10) C(21) 112.8(2) 1_555 1_555 1_555 yes C(17) C(10) C(22) 115.9(2) 1_555 1_555 1_555 yes C(17) C(10) C(34) 89.6(1) 1_555 1_555 1_555 yes C(17) C(10) H(10) 110.4(1) 1_555 1_555 1_555 no C(17) C(10) H(15) 37.85(9) 1_555 1_555 1_555 no C(17) C(10) H(16) 83.0(1) 1_555 1_555 1_555 no C(17) C(10) H(21) 67.5(1) 1_555 1_555 1_554 no C(18) C(10) C(19) 30.2(2) 1_555 1_555 1_555 yes C(18) C(10) C(20) 112.1(2) 1_555 1_555 1_555 yes C(18) C(10) C(21) 105.0(2) 1_555 1_555 1_555 yes C(18) C(10) C(22) 120.9(2) 1_555 1_555 1_555 yes C(18) C(10) C(34) 80.8(2) 1_555 1_555 1_555 yes C(18) C(10) H(10) 139.6(2) 1_555 1_555 1_555 no C(18) C(10) H(15) 8.6(1) 1_555 1_555 1_555 no C(18) C(10) H(16) 53.8(1) 1_555 1_555 1_555 no C(18) C(10) H(21) 65.2(1) 1_555 1_555 1_554 no C(19) C(10) C(20) 88.3(2) 1_555 1_555 1_555 yes C(19) C(10) C(21) 93.7(2) 1_555 1_555 1_555 yes C(19) C(10) C(22) 117.4(3) 1_555 1_555 1_555 yes C(19) C(10) C(34) 74.5(2) 1_555 1_555 1_555 yes C(19) C(10) H(10) 169.4(3) 1_555 1_555 1_555 no C(19) C(10) H(15) 21.6(2) 1_555 1_555 1_555 no C(19) C(10) H(16) 23.7(2) 1_555 1_555 1_555 no C(19) C(10) H(21) 69.4(2) 1_555 1_555 1_554 no C(20) C(10) C(21) 29.39(10) 1_555 1_555 1_555 yes C(20) C(10) C(22) 46.6(1) 1_555 1_555 1_555 yes C(20) C(10) C(34) 45.9(1) 1_555 1_555 1_555 yes C(20) C(10) H(10) 97.6(1) 1_555 1_555 1_555 no C(20) C(10) H(15) 104.9(1) 1_555 1_555 1_555 no C(20) C(10) H(16) 71.0(1) 1_555 1_555 1_555 no C(20) C(10) H(21) 136.1(1) 1_555 1_555 1_554 no C(21) C(10) C(22) 25.23(10) 1_555 1_555 1_555 yes C(21) C(10) C(34) 24.57(9) 1_555 1_555 1_555 yes C(21) C(10) H(10) 87.4(1) 1_555 1_555 1_555 no C(21) C(10) H(15) 101.3(1) 1_555 1_555 1_555 no C(21) C(10) H(16) 85.8(1) 1_555 1_555 1_555 no C(21) C(10) H(21) 160.6(1) 1_555 1_555 1_554 no C(22) C(10) C(34) 43.4(1) 1_555 1_555 1_555 yes C(22) C(10) H(10) 62.48(10) 1_555 1_555 1_555 no C(22) C(10) H(15) 120.0(1) 1_555 1_555 1_555 no C(22) C(10) H(16) 111.0(1) 1_555 1_555 1_555 no C(22) C(10) H(21) 173.1(1) 1_555 1_555 1_554 no C(34) C(10) H(10) 103.4(1) 1_555 1_555 1_555 no C(34) C(10) H(15) 77.90(10) 1_555 1_555 1_555 no C(34) C(10) H(16) 74.4(1) 1_555 1_555 1_555 no C(34) C(10) H(21) 143.5(1) 1_555 1_555 1_554 no H(10) C(10) H(15) 148.0(1) 1_555 1_555 1_555 no H(10) C(10) H(16) 166.4(2) 1_555 1_555 1_555 no H(10) C(10) H(21) 111.0(1) 1_555 1_555 1_554 no H(15) C(10) H(16) 45.27(7) 1_555 1_555 1_555 no H(15) C(10) H(21) 66.51(7) 1_555 1_555 1_554 no H(16) C(10) H(21) 74.9(1) 1_555 1_555 1_554 no O(1) C(11) C(9) 23.93(9) 1_555 1_555 1_555 yes O(1) C(11) C(10) 52.1(2) 1_555 1_555 1_555 yes O(1) C(11) C(12) 77.4(2) 1_555 1_555 1_555 yes O(1) C(11) C(13) 103.9(2) 1_555 1_555 1_555 yes O(1) C(11) C(14) 130.2(2) 1_555 1_555 1_555 yes O(1) C(11) C(15) 152.8(2) 1_555 1_555 1_555 yes O(1) C(11) C(16) 155.2(3) 1_555 1_555 1_555 yes O(1) C(11) C(17) 132.6(2) 1_555 1_555 1_555 yes O(1) C(11) C(18) 106.6(1) 1_555 1_555 1_555 yes O(1) C(11) C(19) 78.5(1) 1_555 1_555 1_555 yes O(1) C(11) H(10) 55.93(10) 1_555 1_555 1_555 no O(1) C(11) H(11) 95.6(1) 1_555 1_555 1_555 no O(1) C(11) H(13) 157.1(1) 1_555 1_555 1_555 no O(1) C(11) H(14) 140.5(1) 1_555 1_555 1_555 no O(1) C(11) H(16) 70.85(9) 1_555 1_555 1_555 no C(9) C(11) C(10) 30.9(2) 1_555 1_555 1_555 yes C(9) C(11) C(12) 93.9(2) 1_555 1_555 1_555 yes C(9) C(11) C(13) 122.6(2) 1_555 1_555 1_555 yes C(9) C(11) C(14) 151.8(2) 1_555 1_555 1_555 yes C(9) C(11) C(15) 174.3(2) 1_555 1_555 1_555 yes C(9) C(11) C(16) 147.8(3) 1_555 1_555 1_555 yes C(9) C(11) C(17) 118.0(2) 1_555 1_555 1_555 yes C(9) C(11) C(18) 89.4(2) 1_555 1_555 1_555 yes C(9) C(11) C(19) 59.5(1) 1_555 1_555 1_555 yes C(9) C(11) H(10) 69.8(1) 1_555 1_555 1_555 no C(9) C(11) H(11) 113.9(1) 1_555 1_555 1_555 no C(9) C(11) H(13) 169.0(2) 1_555 1_555 1_555 no C(9) C(11) H(14) 126.6(2) 1_555 1_555 1_555 no C(9) C(11) H(16) 51.6(1) 1_555 1_555 1_555 no C(10) C(11) C(12) 124.2(3) 1_555 1_555 1_555 yes C(10) C(11) C(13) 153.1(3) 1_555 1_555 1_555 yes C(10) C(11) C(14) 177.1(3) 1_555 1_555 1_555 yes C(10) C(11) C(15) 148.1(3) 1_555 1_555 1_555 yes C(10) C(11) C(16) 117.6(3) 1_555 1_555 1_555 yes C(10) C(11) C(17) 87.6(2) 1_555 1_555 1_555 yes C(10) C(11) C(18) 58.8(2) 1_555 1_555 1_555 yes C(10) C(11) C(19) 28.8(2) 1_555 1_555 1_555 yes C(10) C(11) H(10) 99.8(2) 1_555 1_555 1_555 no C(10) C(11) H(11) 144.4(2) 1_555 1_555 1_555 no C(10) C(11) H(13) 139.8(2) 1_555 1_555 1_555 no C(10) C(11) H(14) 96.1(2) 1_555 1_555 1_555 no C(10) C(11) H(16) 21.1(2) 1_555 1_555 1_555 no C(12) C(11) C(13) 28.9(2) 1_555 1_555 1_555 yes C(12) C(11) C(14) 58.7(2) 1_555 1_555 1_555 yes C(12) C(11) C(15) 87.7(2) 1_555 1_555 1_555 yes C(12) C(11) C(16) 118.1(3) 1_555 1_555 1_555 yes C(12) C(11) C(17) 148.1(3) 1_555 1_555 1_555 yes C(12) C(11) C(18) 175.6(3) 1_555 1_555 1_555 yes C(12) C(11) C(19) 152.9(3) 1_555 1_555 1_555 yes C(12) C(11) H(10) 24.4(2) 1_555 1_555 1_555 no C(12) C(11) H(11) 20.3(2) 1_555 1_555 1_555 no C(12) C(11) H(13) 95.9(2) 1_555 1_555 1_555 no C(12) C(11) H(14) 139.4(2) 1_555 1_555 1_555 no C(12) C(11) H(16) 145.2(2) 1_555 1_555 1_555 no C(13) C(11) C(14) 29.7(1) 1_555 1_555 1_555 yes C(13) C(11) C(15) 58.7(2) 1_555 1_555 1_555 yes C(13) C(11) C(16) 89.2(2) 1_555 1_555 1_555 yes C(13) C(11) C(17) 119.3(2) 1_555 1_555 1_555 yes C(13) C(11) C(18) 148.0(2) 1_555 1_555 1_555 yes C(13) C(11) C(19) 177.4(2) 1_555 1_555 1_555 yes C(13) C(11) H(10) 53.3(1) 1_555 1_555 1_555 no C(13) C(11) H(11) 8.7(1) 1_555 1_555 1_555 no C(13) C(11) H(13) 67.0(1) 1_555 1_555 1_555 no C(13) C(11) H(14) 110.6(2) 1_555 1_555 1_555 no C(13) C(11) H(16) 174.2(2) 1_555 1_555 1_555 no C(14) C(11) C(15) 29.0(1) 1_555 1_555 1_555 yes C(14) C(11) C(16) 59.6(2) 1_555 1_555 1_555 yes C(14) C(11) C(17) 89.6(2) 1_555 1_555 1_555 yes C(14) C(11) C(18) 118.4(2) 1_555 1_555 1_555 yes C(14) C(11) C(19) 148.4(2) 1_555 1_555 1_555 yes C(14) C(11) H(10) 83.0(2) 1_555 1_555 1_555 no C(14) C(11) H(11) 38.4(1) 1_555 1_555 1_555 no C(14) C(11) H(13) 37.3(1) 1_555 1_555 1_555 no C(14) C(11) H(14) 81.0(1) 1_555 1_555 1_555 no C(14) C(11) H(16) 156.1(2) 1_555 1_555 1_555 no C(15) C(11) C(16) 30.5(2) 1_555 1_555 1_555 yes C(15) C(11) C(17) 60.6(2) 1_555 1_555 1_555 yes C(15) C(11) C(18) 89.3(2) 1_555 1_555 1_555 yes C(15) C(11) C(19) 119.4(2) 1_555 1_555 1_555 yes C(15) C(11) H(10) 112.0(2) 1_555 1_555 1_555 no C(15) C(11) H(11) 67.4(1) 1_555 1_555 1_555 no C(15) C(11) H(13) 8.3(1) 1_555 1_555 1_555 no C(15) C(11) H(14) 52.0(1) 1_555 1_555 1_555 no C(15) C(11) H(16) 127.1(2) 1_555 1_555 1_555 no C(16) C(11) C(17) 30.0(2) 1_555 1_555 1_555 yes C(16) C(11) C(18) 58.8(2) 1_555 1_555 1_555 yes C(16) C(11) C(19) 88.8(2) 1_555 1_555 1_555 yes C(16) C(11) H(10) 142.4(3) 1_555 1_555 1_555 no C(16) C(11) H(11) 98.0(2) 1_555 1_555 1_555 no C(16) C(11) H(13) 22.3(2) 1_555 1_555 1_555 no C(16) C(11) H(14) 21.5(2) 1_555 1_555 1_555 no C(16) C(11) H(16) 96.6(2) 1_555 1_555 1_555 no C(17) C(11) C(18) 28.8(1) 1_555 1_555 1_555 yes C(17) C(11) C(19) 58.8(1) 1_555 1_555 1_555 yes C(17) C(11) H(10) 171.5(2) 1_555 1_555 1_555 no C(17) C(11) H(11) 128.0(2) 1_555 1_555 1_555 no C(17) C(11) H(13) 52.3(1) 1_555 1_555 1_555 no C(17) C(11) H(14) 8.66(10) 1_555 1_555 1_555 no C(17) C(11) H(16) 66.5(1) 1_555 1_555 1_555 no C(18) C(11) C(19) 30.0(1) 1_555 1_555 1_555 yes C(18) C(11) H(10) 158.2(2) 1_555 1_555 1_555 no C(18) C(11) H(11) 156.7(1) 1_555 1_555 1_555 no C(18) C(11) H(13) 81.0(1) 1_555 1_555 1_555 no C(18) C(11) H(14) 37.36(9) 1_555 1_555 1_555 no C(18) C(11) H(16) 37.80(9) 1_555 1_555 1_555 no C(19) C(11) H(10) 128.5(2) 1_555 1_555 1_555 no C(19) C(11) H(11) 173.1(2) 1_555 1_555 1_555 no C(19) C(11) H(13) 111.1(1) 1_555 1_555 1_555 no C(19) C(11) H(14) 67.4(1) 1_555 1_555 1_555 no C(19) C(11) H(16) 7.85(9) 1_555 1_555 1_555 no H(10) C(11) H(11) 44.65(7) 1_555 1_555 1_555 no H(10) C(11) H(13) 120.2(1) 1_555 1_555 1_555 no H(10) C(11) H(14) 163.1(2) 1_555 1_555 1_555 no H(10) C(11) H(16) 120.9(1) 1_555 1_555 1_555 no H(11) C(11) H(13) 75.72(7) 1_555 1_555 1_555 no H(11) C(11) H(14) 119.37(10) 1_555 1_555 1_555 no H(11) C(11) H(16) 165.5(1) 1_555 1_555 1_555 no H(13) C(11) H(14) 43.71(4) 1_555 1_555 1_555 no H(13) C(11) H(16) 118.8(1) 1_555 1_555 1_555 no H(14) C(11) H(16) 75.16(7) 1_555 1_555 1_555 no O(1) C(12) C(9) 23.51(8) 1_555 1_555 1_555 yes O(1) C(12) C(10) 50.1(1) 1_555 1_555 1_555 yes O(1) C(12) C(11) 75.1(2) 1_555 1_555 1_555 yes O(1) C(12) C(13) 152.8(3) 1_555 1_555 1_555 yes O(1) C(12) C(14) 152.2(2) 1_555 1_555 1_555 yes O(1) C(12) C(15) 131.4(2) 1_555 1_555 1_555 yes O(1) C(12) C(16) 104.2(2) 1_555 1_555 1_555 yes O(1) C(12) C(22) 74.1(1) 1_555 1_555 1_555 yes O(1) C(12) H(7) 91.7(1) 1_555 1_555 4_453 no O(1) C(12) H(10) 51.3(2) 1_555 1_555 1_555 no O(1) C(12) H(11) 134.1(2) 1_555 1_555 1_555 no O(1) C(12) H(12) 154.6(2) 1_555 1_555 1_555 no O(1) C(12) H(14) 53.99(8) 1_555 1_555 3_544 no C(9) C(12) C(10) 30.0(1) 1_555 1_555 1_555 yes C(9) C(12) C(11) 57.7(2) 1_555 1_555 1_555 yes C(9) C(12) C(13) 174.3(3) 1_555 1_555 1_555 yes C(9) C(12) C(14) 148.2(2) 1_555 1_555 1_555 yes C(9) C(12) C(15) 119.2(2) 1_555 1_555 1_555 yes C(9) C(12) C(16) 88.7(2) 1_555 1_555 1_555 yes C(9) C(12) C(22) 58.4(1) 1_555 1_555 1_555 yes C(9) C(12) H(7) 109.6(1) 1_555 1_555 4_453 no C(9) C(12) H(10) 62.5(2) 1_555 1_555 1_555 no C(9) C(12) H(11) 155.4(2) 1_555 1_555 1_555 no C(9) C(12) H(12) 155.7(2) 1_555 1_555 1_555 no C(9) C(12) H(14) 77.2(1) 1_555 1_555 3_544 no C(10) C(12) C(11) 28.1(2) 1_555 1_555 1_555 yes C(10) C(12) C(13) 149.0(3) 1_555 1_555 1_555 yes C(10) C(12) C(14) 119.2(2) 1_555 1_555 1_555 yes C(10) C(12) C(15) 89.7(2) 1_555 1_555 1_555 yes C(10) C(12) C(16) 59.0(1) 1_555 1_555 1_555 yes C(10) C(12) C(22) 64.2(1) 1_555 1_555 1_555 yes C(10) C(12) H(7) 110.8(2) 1_555 1_555 4_453 no C(10) C(12) H(10) 91.7(2) 1_555 1_555 1_555 no C(10) C(12) H(11) 173.9(2) 1_555 1_555 1_555 no C(10) C(12) H(12) 127.2(2) 1_555 1_555 1_555 no C(10) C(12) H(14) 102.8(2) 1_555 1_555 3_544 no C(11) C(12) C(13) 120.9(4) 1_555 1_555 1_555 yes C(11) C(12) C(14) 91.1(2) 1_555 1_555 1_555 yes C(11) C(12) C(15) 61.7(2) 1_555 1_555 1_555 yes C(11) C(12) C(16) 31.0(2) 1_555 1_555 1_555 yes C(11) C(12) C(22) 80.3(2) 1_555 1_555 1_555 yes C(11) C(12) H(7) 101.5(3) 1_555 1_555 4_453 no C(11) C(12) H(10) 119.7(3) 1_555 1_555 1_555 no C(11) C(12) H(11) 146.0(3) 1_555 1_555 1_555 no C(11) C(12) H(12) 99.1(2) 1_555 1_555 1_555 no C(11) C(12) H(14) 122.0(3) 1_555 1_555 3_544 no C(13) C(12) C(14) 29.8(2) 1_555 1_555 1_555 yes C(13) C(12) C(15) 59.3(2) 1_555 1_555 1_555 yes C(13) C(12) C(16) 90.0(3) 1_555 1_555 1_555 yes C(13) C(12) C(22) 127.4(3) 1_555 1_555 1_555 yes C(13) C(12) H(7) 64.8(3) 1_555 1_555 4_453 no C(13) C(12) H(10) 119.3(4) 1_555 1_555 1_555 no C(13) C(12) H(11) 25.1(2) 1_555 1_555 1_555 no C(13) C(12) H(12) 21.9(2) 1_555 1_555 1_555 no C(13) C(12) H(14) 100.2(3) 1_555 1_555 3_544 no C(14) C(12) C(15) 29.5(1) 1_555 1_555 1_555 yes C(14) C(12) C(16) 60.2(2) 1_555 1_555 1_555 yes C(14) C(12) C(22) 128.0(2) 1_555 1_555 1_555 yes C(14) C(12) H(7) 67.1(1) 1_555 1_555 4_453 no C(14) C(12) H(10) 149.1(3) 1_555 1_555 1_555 no C(14) C(12) H(11) 54.9(1) 1_555 1_555 1_555 no C(14) C(12) H(12) 8.0(1) 1_555 1_555 1_555 no C(14) C(12) H(14) 120.5(2) 1_555 1_555 3_544 no C(15) C(12) C(16) 30.7(1) 1_555 1_555 1_555 yes C(15) C(12) C(22) 116.2(2) 1_555 1_555 1_555 yes C(15) C(12) H(7) 77.1(1) 1_555 1_555 4_453 no C(15) C(12) H(10) 176.9(4) 1_555 1_555 1_555 no C(15) C(12) H(11) 84.4(2) 1_555 1_555 1_555 no C(15) C(12) H(12) 37.5(1) 1_555 1_555 1_555 no C(15) C(12) H(14) 136.2(2) 1_555 1_555 3_544 no C(16) C(12) C(22) 98.3(2) 1_555 1_555 1_555 yes C(16) C(12) H(7) 90.2(2) 1_555 1_555 4_453 no C(16) C(12) H(10) 150.5(3) 1_555 1_555 1_555 no C(16) C(12) H(11) 115.1(2) 1_555 1_555 1_555 no C(16) C(12) H(12) 68.2(1) 1_555 1_555 1_555 no C(16) C(12) H(14) 137.9(2) 1_555 1_555 3_544 no C(22) C(12) H(7) 164.8(1) 1_555 1_555 4_453 no C(22) C(12) H(10) 62.1(2) 1_555 1_555 1_555 no C(22) C(12) H(11) 120.0(2) 1_555 1_555 1_555 no C(22) C(12) H(12) 130.0(1) 1_555 1_555 1_555 no C(22) C(12) H(14) 106.9(1) 1_555 1_555 3_544 no H(7) C(12) H(10) 104.9(2) 4_453 1_555 1_555 no H(7) C(12) H(11) 66.37(10) 4_453 1_555 1_555 no H(7) C(12) H(12) 64.89(7) 4_453 1_555 1_555 no H(7) C(12) H(14) 59.17(7) 4_453 1_555 3_544 no H(10) C(12) H(11) 94.3(2) 1_555 1_555 1_555 no H(10) C(12) H(12) 141.2(3) 1_555 1_555 1_555 no H(10) C(12) H(14) 46.0(2) 1_555 1_555 3_544 no H(11) C(12) H(12) 46.88(7) 1_555 1_555 1_555 no H(11) C(12) H(14) 80.5(1) 1_555 1_555 3_544 no H(12) C(12) H(14) 114.7(1) 1_555 1_555 3_544 no C(11) C(13) C(12) 30.1(2) 1_555 1_555 1_555 yes C(11) C(13) C(14) 91.0(3) 1_555 1_555 1_555 yes C(11) C(13) C(15) 61.1(2) 1_555 1_555 1_555 yes C(11) C(13) C(16) 30.6(1) 1_555 1_555 1_555 yes C(11) C(13) H(7) 90.5(2) 1_555 1_555 4_453 no C(11) C(13) H(10) 55.3(1) 1_555 1_555 1_555 no C(11) C(13) H(11) 149.9(4) 1_555 1_555 1_555 no C(11) C(13) H(12) 114.2(2) 1_555 1_555 1_555 no C(11) C(13) H(13) 69.9(1) 1_555 1_555 1_555 no C(11) C(13) H(22) 130.8(2) 1_555 1_555 3_545 no C(12) C(13) C(14) 121.2(4) 1_555 1_555 1_555 yes C(12) C(13) C(15) 91.3(3) 1_555 1_555 1_555 yes C(12) C(13) C(16) 60.7(2) 1_555 1_555 1_555 yes C(12) C(13) H(7) 91.4(3) 1_555 1_555 4_453 no C(12) C(13) H(10) 25.2(2) 1_555 1_555 1_555 no C(12) C(13) H(11) 119.9(4) 1_555 1_555 1_555 no C(12) C(13) H(12) 144.4(3) 1_555 1_555 1_555 no C(12) C(13) H(13) 100.1(3) 1_555 1_555 1_555 no C(12) C(13) H(22) 101.1(3) 1_555 1_555 3_545 no C(14) C(13) C(15) 30.0(2) 1_555 1_555 1_555 yes C(14) C(13) C(16) 60.5(2) 1_555 1_555 1_555 yes C(14) C(13) H(7) 87.2(3) 1_555 1_555 4_453 no C(14) C(13) H(10) 146.3(3) 1_555 1_555 1_555 no C(14) C(13) H(11) 118.8(4) 1_555 1_555 1_555 no C(14) C(13) H(12) 23.3(2) 1_555 1_555 1_555 no C(14) C(13) H(13) 21.3(2) 1_555 1_555 1_555 no C(14) C(13) H(22) 137.0(3) 1_555 1_555 3_545 no C(15) C(13) C(16) 30.5(1) 1_555 1_555 1_555 yes C(15) C(13) H(7) 89.6(2) 1_555 1_555 4_453 no C(15) C(13) H(10) 116.4(2) 1_555 1_555 1_555 no C(15) C(13) H(11) 148.8(4) 1_555 1_555 1_555 no C(15) C(13) H(12) 53.2(1) 1_555 1_555 1_555 no C(15) C(13) H(13) 8.8(1) 1_555 1_555 1_555 no C(15) C(13) H(22) 163.9(2) 1_555 1_555 3_545 no C(16) C(13) H(7) 90.9(2) 1_555 1_555 4_453 no C(16) C(13) H(10) 85.8(2) 1_555 1_555 1_555 no C(16) C(13) H(11) 178.2(4) 1_555 1_555 1_555 no C(16) C(13) H(12) 83.8(2) 1_555 1_555 1_555 no C(16) C(13) H(13) 39.34(9) 1_555 1_555 1_555 no C(16) C(13) H(22) 159.2(2) 1_555 1_555 3_545 no H(7) C(13) H(10) 92.8(2) 4_453 1_555 1_555 no H(7) C(13) H(11) 87.3(3) 4_453 1_555 1_555 no H(7) C(13) H(12) 86.0(1) 4_453 1_555 1_555 no H(7) C(13) H(13) 90.1(1) 4_453 1_555 1_555 no H(7) C(13) H(22) 100.2(1) 4_453 1_555 3_545 no H(10) C(13) H(11) 94.8(3) 1_555 1_555 1_555 no H(10) C(13) H(12) 169.5(2) 1_555 1_555 1_555 no H(10) C(13) H(13) 125.1(2) 1_555 1_555 1_555 no H(10) C(13) H(22) 76.2(1) 1_555 1_555 3_545 no H(11) C(13) H(12) 95.6(3) 1_555 1_555 1_555 no H(11) C(13) H(13) 140.0(3) 1_555 1_555 1_555 no H(11) C(13) H(22) 22.2(2) 1_555 1_555 3_545 no H(12) C(13) H(13) 44.49(8) 1_555 1_555 1_555 no H(12) C(13) H(22) 114.3(2) 1_555 1_555 3_545 no H(13) C(13) H(22) 156.1(1) 1_555 1_555 3_545 no O(2) C(14) C(11) 165.0(2) 4_454 1_555 1_555 yes O(2) C(14) C(12) 135.8(2) 4_454 1_555 1_555 yes O(2) C(14) C(13) 107.0(3) 4_454 1_555 1_555 yes O(2) C(14) C(15) 133.6(3) 4_454 1_555 1_555 yes O(2) C(14) C(16) 163.0(2) 4_454 1_555 1_555 yes O(2) C(14) H(7) 90.1(1) 4_454 1_555 4_453 no O(2) C(14) H(9) 51.02(8) 4_454 1_555 4_454 no O(2) C(14) H(10) 127.0(2) 4_454 1_555 1_555 no O(2) C(14) H(11) 81.9(1) 4_454 1_555 1_555 no O(2) C(14) H(12) 17.0(2) 4_454 1_555 1_555 no O(2) C(14) H(13) 108.7(2) 4_454 1_555 1_555 no C(11) C(14) C(12) 30.2(1) 1_555 1_555 1_555 yes C(11) C(14) C(13) 59.2(2) 1_555 1_555 1_555 yes C(11) C(14) C(15) 60.2(2) 1_555 1_555 1_555 yes C(11) C(14) C(16) 30.3(1) 1_555 1_555 1_555 yes C(11) C(14) H(7) 79.2(1) 1_555 1_555 4_453 no C(11) C(14) H(9) 137.8(2) 1_555 1_555 4_454 no C(11) C(14) H(10) 39.12(9) 1_555 1_555 1_555 no C(11) C(14) H(11) 84.3(2) 1_555 1_555 1_555 no C(11) C(14) H(12) 175.9(4) 1_555 1_555 1_555 no C(11) C(14) H(13) 85.2(2) 1_555 1_555 1_555 no C(12) C(14) C(13) 29.0(2) 1_555 1_555 1_555 yes C(12) C(14) C(15) 90.4(3) 1_555 1_555 1_555 yes C(12) C(14) C(16) 60.5(1) 1_555 1_555 1_555 yes C(12) C(14) H(7) 70.7(2) 1_555 1_555 4_453 no C(12) C(14) H(9) 132.0(2) 1_555 1_555 4_454 no C(12) C(14) H(10) 8.93(10) 1_555 1_555 1_555 no C(12) C(14) H(11) 54.1(1) 1_555 1_555 1_555 no C(12) C(14) H(12) 152.7(4) 1_555 1_555 1_555 no C(12) C(14) H(13) 115.4(2) 1_555 1_555 1_555 no C(13) C(14) C(15) 119.3(4) 1_555 1_555 1_555 yes C(13) C(14) C(16) 89.5(3) 1_555 1_555 1_555 yes C(13) C(14) H(7) 67.8(3) 1_555 1_555 4_453 no C(13) C(14) H(9) 115.0(4) 1_555 1_555 4_454 no C(13) C(14) H(10) 20.1(2) 1_555 1_555 1_555 no C(13) C(14) H(11) 25.2(2) 1_555 1_555 1_555 no C(13) C(14) H(12) 123.8(5) 1_555 1_555 1_555 no C(13) C(14) H(13) 144.3(3) 1_555 1_555 1_555 no C(15) C(14) C(16) 29.9(2) 1_555 1_555 1_555 yes C(15) C(14) H(7) 104.0(3) 1_555 1_555 4_453 no C(15) C(14) H(9) 106.7(3) 1_555 1_555 4_454 no C(15) C(14) H(10) 99.3(3) 1_555 1_555 1_555 no C(15) C(14) H(11) 144.5(3) 1_555 1_555 1_555 no C(15) C(14) H(12) 116.9(4) 1_555 1_555 1_555 no C(15) C(14) H(13) 25.0(2) 1_555 1_555 1_555 no C(16) C(14) H(7) 92.2(2) 1_555 1_555 4_453 no C(16) C(14) H(9) 126.0(2) 1_555 1_555 4_454 no C(16) C(14) H(10) 69.4(1) 1_555 1_555 1_555 no C(16) C(14) H(11) 114.6(2) 1_555 1_555 1_555 no C(16) C(14) H(12) 146.8(4) 1_555 1_555 1_555 no C(16) C(14) H(13) 54.9(1) 1_555 1_555 1_555 no H(7) C(14) H(9) 140.9(1) 4_453 1_555 4_454 no H(7) C(14) H(10) 69.52(9) 4_453 1_555 1_555 no H(7) C(14) H(11) 68.1(1) 4_453 1_555 1_555 no H(7) C(14) H(12) 99.2(3) 4_453 1_555 1_555 no H(7) C(14) H(13) 112.2(2) 4_453 1_555 1_555 no H(9) C(14) H(10) 127.3(2) 4_454 1_555 1_555 no H(9) C(14) H(11) 98.3(2) 4_454 1_555 1_555 no H(9) C(14) H(12) 44.8(2) 4_454 1_555 1_555 no H(9) C(14) H(13) 87.8(2) 4_454 1_555 1_555 no H(10) C(14) H(11) 45.24(8) 1_555 1_555 1_555 no H(10) C(14) H(12) 143.8(3) 1_555 1_555 1_555 no H(10) C(14) H(13) 124.2(2) 1_555 1_555 1_555 no H(11) C(14) H(12) 98.6(3) 1_555 1_555 1_555 no H(11) C(14) H(13) 169.3(2) 1_555 1_555 1_555 no H(12) C(14) H(13) 91.9(3) 1_555 1_555 1_555 no O(1) C(15) C(11) 134.8(2) 3_444 1_555 1_555 yes O(1) C(15) C(12) 165.0(2) 3_444 1_555 1_555 yes O(1) C(15) C(13) 164.1(2) 3_444 1_555 1_555 yes O(1) C(15) C(14) 133.7(3) 3_444 1_555 1_555 yes O(1) C(15) C(16) 104.5(3) 3_444 1_555 1_555 yes O(1) C(15) C(17) 75.5(2) 3_444 1_555 1_555 yes O(1) C(15) H(11) 155.1(1) 3_444 1_555 1_555 no O(1) C(15) H(12) 107.5(1) 3_444 1_555 1_555 no O(1) C(15) H(13) 17.2(2) 3_444 1_555 1_555 no O(1) C(15) H(14) 54.66(9) 3_444 1_555 1_555 no O(1) C(15) H(19) 67.67(10) 3_444 1_555 3_445 no C(11) C(15) C(12) 30.7(1) 1_555 1_555 1_555 yes C(11) C(15) C(13) 60.1(2) 1_555 1_555 1_555 yes C(11) C(15) C(14) 90.8(3) 1_555 1_555 1_555 yes C(11) C(15) C(16) 30.6(2) 1_555 1_555 1_555 yes C(11) C(15) C(17) 59.8(1) 1_555 1_555 1_555 yes C(11) C(15) H(11) 69.2(1) 1_555 1_555 1_555 no C(11) C(15) H(12) 117.0(2) 1_555 1_555 1_555 no C(11) C(15) H(13) 150.6(4) 1_555 1_555 1_555 no C(11) C(15) H(14) 81.1(1) 1_555 1_555 1_555 no C(11) C(15) H(19) 92.2(1) 1_555 1_555 3_445 no C(12) C(15) C(13) 29.5(1) 1_555 1_555 1_555 yes C(12) C(15) C(14) 60.1(2) 1_555 1_555 1_555 yes C(12) C(15) C(16) 61.2(2) 1_555 1_555 1_555 yes C(12) C(15) C(17) 90.4(2) 1_555 1_555 1_555 yes C(12) C(15) H(11) 38.58(10) 1_555 1_555 1_555 no C(12) C(15) H(12) 86.4(2) 1_555 1_555 1_555 no C(12) C(15) H(13) 177.2(4) 1_555 1_555 1_555 no C(12) C(15) H(14) 111.6(2) 1_555 1_555 1_555 no C(12) C(15) H(19) 109.5(1) 1_555 1_555 3_445 no C(13) C(15) C(14) 30.7(2) 1_555 1_555 1_555 yes C(13) C(15) C(16) 90.7(3) 1_555 1_555 1_555 yes C(13) C(15) C(17) 119.8(2) 1_555 1_555 1_555 yes C(13) C(15) H(11) 9.1(1) 1_555 1_555 1_555 no C(13) C(15) H(12) 57.0(2) 1_555 1_555 1_555 no C(13) C(15) H(13) 149.2(4) 1_555 1_555 1_555 no C(13) C(15) H(14) 141.0(2) 1_555 1_555 1_555 no C(13) C(15) H(19) 122.7(2) 1_555 1_555 3_445 no C(14) C(15) C(16) 121.3(4) 1_555 1_555 1_555 yes C(14) C(15) C(17) 150.5(3) 1_555 1_555 1_555 yes C(14) C(15) H(11) 21.5(2) 1_555 1_555 1_555 no C(14) C(15) H(12) 26.3(2) 1_555 1_555 1_555 no C(14) C(15) H(13) 118.6(4) 1_555 1_555 1_555 no C(14) C(15) H(14) 171.6(3) 1_555 1_555 1_555 no C(14) C(15) H(19) 128.9(4) 1_555 1_555 3_445 no C(16) C(15) C(17) 29.2(2) 1_555 1_555 1_555 yes C(16) C(15) H(11) 99.8(2) 1_555 1_555 1_555 no C(16) C(15) H(12) 147.6(3) 1_555 1_555 1_555 no C(16) C(15) H(13) 120.0(4) 1_555 1_555 1_555 no C(16) C(15) H(14) 50.5(2) 1_555 1_555 1_555 no C(16) C(15) H(19) 72.8(2) 1_555 1_555 3_445 no C(17) C(15) H(11) 129.0(2) 1_555 1_555 1_555 no C(17) C(15) H(12) 176.7(2) 1_555 1_555 1_555 no C(17) C(15) H(13) 90.8(3) 1_555 1_555 1_555 no C(17) C(15) H(14) 21.35(9) 1_555 1_555 1_555 no C(17) C(15) H(19) 57.9(1) 1_555 1_555 3_445 no H(11) C(15) H(12) 47.87(9) 1_555 1_555 1_555 no H(11) C(15) H(13) 140.1(3) 1_555 1_555 1_555 no H(11) C(15) H(14) 150.1(1) 1_555 1_555 1_555 no H(11) C(15) H(19) 125.9(1) 1_555 1_555 3_445 no H(12) C(15) H(13) 92.4(3) 1_555 1_555 1_555 no H(12) C(15) H(14) 161.9(2) 1_555 1_555 1_555 no H(12) C(15) H(19) 124.2(2) 1_555 1_555 3_445 no H(13) C(15) H(14) 69.5(3) 1_555 1_555 1_555 no H(13) C(15) H(19) 69.1(2) 1_555 1_555 3_445 no H(14) C(15) H(19) 49.93(8) 1_555 1_555 3_445 no C(10) C(16) C(11) 31.4(2) 1_555 1_555 1_555 yes C(10) C(16) C(12) 62.2(2) 1_555 1_555 1_555 yes C(10) C(16) C(13) 91.5(2) 1_555 1_555 1_555 yes C(10) C(16) C(14) 121.5(2) 1_555 1_555 1_555 yes C(10) C(16) C(15) 150.2(3) 1_555 1_555 1_555 yes C(10) C(16) C(17) 88.3(2) 1_555 1_555 1_555 yes C(10) C(16) C(18) 59.7(1) 1_555 1_555 1_555 yes C(10) C(16) C(19) 29.3(1) 1_555 1_555 1_555 yes C(10) C(16) H(10) 53.8(1) 1_555 1_555 1_555 no C(10) C(16) H(12) 131.1(2) 1_555 1_555 1_555 no C(10) C(16) H(13) 174.2(2) 1_555 1_555 1_555 no C(10) C(16) H(14) 112.5(2) 1_555 1_555 1_555 no C(10) C(16) H(15) 68.1(1) 1_555 1_555 1_555 no C(10) C(16) H(19) 115.8(2) 1_555 1_555 3_445 no C(11) C(16) C(12) 30.9(2) 1_555 1_555 1_555 yes C(11) C(16) C(13) 60.2(2) 1_555 1_555 1_555 yes C(11) C(16) C(14) 90.1(3) 1_555 1_555 1_555 yes C(11) C(16) C(15) 118.9(4) 1_555 1_555 1_555 yes C(11) C(16) C(17) 119.7(3) 1_555 1_555 1_555 yes C(11) C(16) C(18) 91.0(2) 1_555 1_555 1_555 yes C(11) C(16) C(19) 60.6(2) 1_555 1_555 1_555 yes C(11) C(16) H(10) 22.6(2) 1_555 1_555 1_555 no C(11) C(16) H(12) 99.7(2) 1_555 1_555 1_555 no C(11) C(16) H(13) 142.8(3) 1_555 1_555 1_555 no C(11) C(16) H(14) 143.9(3) 1_555 1_555 1_555 no C(11) C(16) H(15) 99.5(2) 1_555 1_555 1_555 no C(11) C(16) H(19) 126.5(3) 1_555 1_555 3_445 no C(12) C(16) C(13) 29.3(1) 1_555 1_555 1_555 yes C(12) C(16) C(14) 59.3(2) 1_555 1_555 1_555 yes C(12) C(16) C(15) 88.0(3) 1_555 1_555 1_555 yes C(12) C(16) C(17) 150.5(3) 1_555 1_555 1_555 yes C(12) C(16) C(18) 121.8(2) 1_555 1_555 1_555 yes C(12) C(16) C(19) 91.5(2) 1_555 1_555 1_555 yes C(12) C(16) H(10) 8.47(9) 1_555 1_555 1_555 no C(12) C(16) H(12) 68.9(1) 1_555 1_555 1_555 no C(12) C(16) H(13) 112.0(2) 1_555 1_555 1_555 no C(12) C(16) H(14) 173.7(2) 1_555 1_555 1_555 no C(12) C(16) H(15) 130.2(2) 1_555 1_555 1_555 no C(12) C(16) H(19) 123.9(2) 1_555 1_555 3_445 no C(13) C(16) C(14) 30.0(1) 1_555 1_555 1_555 yes C(13) C(16) C(15) 58.8(2) 1_555 1_555 1_555 yes C(13) C(16) C(17) 178.5(3) 1_555 1_555 1_555 yes C(13) C(16) C(18) 151.1(2) 1_555 1_555 1_555 yes C(13) C(16) C(19) 120.8(2) 1_555 1_555 1_555 yes C(13) C(16) H(10) 37.71(10) 1_555 1_555 1_555 no C(13) C(16) H(12) 39.7(1) 1_555 1_555 1_555 no C(13) C(16) H(13) 82.7(1) 1_555 1_555 1_555 no C(13) C(16) H(14) 155.8(2) 1_555 1_555 1_555 no C(13) C(16) H(15) 159.5(2) 1_555 1_555 1_555 no C(13) C(16) H(19) 113.4(2) 1_555 1_555 3_445 no C(14) C(16) C(15) 28.7(2) 1_555 1_555 1_555 yes C(14) C(16) C(17) 150.2(3) 1_555 1_555 1_555 yes C(14) C(16) C(18) 178.8(2) 1_555 1_555 1_555 yes C(14) C(16) C(19) 150.8(2) 1_555 1_555 1_555 yes C(14) C(16) H(10) 67.8(1) 1_555 1_555 1_555 no C(14) C(16) H(12) 9.6(1) 1_555 1_555 1_555 no C(14) C(16) H(13) 52.7(1) 1_555 1_555 1_555 no C(14) C(16) H(14) 126.0(2) 1_555 1_555 1_555 no C(14) C(16) H(15) 170.4(2) 1_555 1_555 1_555 no C(14) C(16) H(19) 98.3(2) 1_555 1_555 3_445 no C(15) C(16) C(17) 121.4(4) 1_555 1_555 1_555 yes C(15) C(16) C(18) 150.1(3) 1_555 1_555 1_555 yes C(15) C(16) C(19) 178.9(3) 1_555 1_555 1_555 yes C(15) C(16) H(10) 96.5(3) 1_555 1_555 1_555 no C(15) C(16) H(12) 19.2(2) 1_555 1_555 1_555 no C(15) C(16) H(13) 23.9(2) 1_555 1_555 1_555 no C(15) C(16) H(14) 97.3(3) 1_555 1_555 1_555 no C(15) C(16) H(15) 141.7(3) 1_555 1_555 1_555 no C(15) C(16) H(19) 81.3(3) 1_555 1_555 3_445 no C(17) C(16) C(18) 28.7(2) 1_555 1_555 1_555 yes C(17) C(16) C(19) 59.1(2) 1_555 1_555 1_555 yes C(17) C(16) H(10) 142.0(2) 1_555 1_555 1_555 no C(17) C(16) H(12) 140.6(2) 1_555 1_555 1_555 no C(17) C(16) H(13) 97.5(2) 1_555 1_555 1_555 no C(17) C(16) H(14) 24.3(2) 1_555 1_555 1_555 no C(17) C(16) H(15) 20.3(2) 1_555 1_555 1_555 no C(17) C(16) H(19) 65.5(2) 1_555 1_555 3_445 no C(18) C(16) C(19) 30.4(1) 1_555 1_555 1_555 yes C(18) C(16) H(10) 113.4(1) 1_555 1_555 1_555 no C(18) C(16) H(12) 169.2(2) 1_555 1_555 1_555 no C(18) C(16) H(13) 126.2(2) 1_555 1_555 1_555 no C(18) C(16) H(14) 52.9(1) 1_555 1_555 1_555 no C(18) C(16) H(15) 8.48(9) 1_555 1_555 1_555 no C(18) C(16) H(19) 81.2(1) 1_555 1_555 3_445 no C(19) C(16) H(10) 83.1(1) 1_555 1_555 1_555 no C(19) C(16) H(12) 160.3(2) 1_555 1_555 1_555 no C(19) C(16) H(13) 156.6(2) 1_555 1_555 1_555 no C(19) C(16) H(14) 83.3(1) 1_555 1_555 1_555 no C(19) C(16) H(15) 38.84(9) 1_555 1_555 1_555 no C(19) C(16) H(19) 99.7(1) 1_555 1_555 3_445 no H(10) C(16) H(12) 77.36(8) 1_555 1_555 1_555 no H(10) C(16) H(13) 120.4(1) 1_555 1_555 1_555 no H(10) C(16) H(14) 165.6(2) 1_555 1_555 1_555 no H(10) C(16) H(15) 121.8(1) 1_555 1_555 1_555 no H(10) C(16) H(19) 124.4(1) 1_555 1_555 3_445 no H(12) C(16) H(13) 43.10(7) 1_555 1_555 1_555 no H(12) C(16) H(14) 116.4(1) 1_555 1_555 1_555 no H(12) C(16) H(15) 160.8(1) 1_555 1_555 1_555 no H(12) C(16) H(19) 93.19(10) 1_555 1_555 3_445 no H(13) C(16) H(14) 73.3(1) 1_555 1_555 1_555 no H(13) C(16) H(15) 117.7(1) 1_555 1_555 1_555 no H(13) C(16) H(19) 67.49(10) 1_555 1_555 3_445 no H(14) C(16) H(15) 44.42(7) 1_555 1_555 1_555 no H(14) C(16) H(19) 54.09(9) 1_555 1_555 3_445 no H(15) C(16) H(19) 75.55(8) 1_555 1_555 3_445 no C(10) C(17) C(11) 31.0(1) 1_555 1_555 1_555 yes C(10) C(17) C(15) 90.6(2) 1_555 1_555 1_555 yes C(10) C(17) C(16) 61.3(2) 1_555 1_555 1_555 yes C(10) C(17) C(18) 60.2(2) 1_555 1_555 1_555 yes C(10) C(17) C(19) 29.4(1) 1_555 1_555 1_555 yes C(10) C(17) H(10) 149.6(2) 1_555 1_555 3_444 no C(10) C(17) H(13) 112.1(2) 1_555 1_555 1_555 no C(10) C(17) H(14) 176.2(4) 1_555 1_555 1_555 no C(10) C(17) H(15) 84.6(1) 1_555 1_555 1_555 no C(10) C(17) H(16) 38.85(9) 1_555 1_555 1_555 no C(10) C(17) H(19) 114.2(2) 1_555 1_555 3_445 no C(10) C(17) H(21) 65.0(1) 1_555 1_555 1_554 no C(11) C(17) C(15) 59.7(2) 1_555 1_555 1_555 yes C(11) C(17) C(16) 30.3(2) 1_555 1_555 1_555 yes C(11) C(17) C(18) 91.2(2) 1_555 1_555 1_555 yes C(11) C(17) C(19) 60.4(1) 1_555 1_555 1_555 yes C(11) C(17) H(10) 146.4(2) 1_555 1_555 3_444 no C(11) C(17) H(13) 81.2(1) 1_555 1_555 1_555 no C(11) C(17) H(14) 148.8(3) 1_555 1_555 1_555 no C(11) C(17) H(15) 115.5(2) 1_555 1_555 1_555 no C(11) C(17) H(16) 69.8(1) 1_555 1_555 1_555 no C(11) C(17) H(19) 102.1(2) 1_555 1_555 3_445 no C(11) C(17) H(21) 74.4(1) 1_555 1_555 1_554 no C(15) C(17) C(16) 29.4(2) 1_555 1_555 1_555 yes C(15) C(17) C(18) 150.9(3) 1_555 1_555 1_555 yes C(15) C(17) C(19) 120.0(2) 1_555 1_555 1_555 yes C(15) C(17) H(10) 99.6(1) 1_555 1_555 3_444 no C(15) C(17) H(13) 21.50(9) 1_555 1_555 1_555 no C(15) C(17) H(14) 89.4(3) 1_555 1_555 1_555 no C(15) C(17) H(15) 175.1(2) 1_555 1_555 1_555 no C(15) C(17) H(16) 129.4(2) 1_555 1_555 1_555 no C(15) C(17) H(19) 74.3(2) 1_555 1_555 3_445 no C(15) C(17) H(21) 100.2(2) 1_555 1_555 1_554 no C(16) C(17) C(18) 121.5(3) 1_555 1_555 1_555 yes C(16) C(17) C(19) 90.7(2) 1_555 1_555 1_555 yes C(16) C(17) H(10) 125.0(3) 1_555 1_555 3_444 no C(16) C(17) H(13) 50.9(2) 1_555 1_555 1_555 no C(16) C(17) H(14) 118.6(4) 1_555 1_555 1_555 no C(16) C(17) H(15) 145.8(3) 1_555 1_555 1_555 no C(16) C(17) H(16) 100.1(2) 1_555 1_555 1_555 no C(16) C(17) H(19) 87.5(3) 1_555 1_555 3_445 no C(16) C(17) H(21) 87.5(3) 1_555 1_555 1_554 no C(18) C(17) C(19) 30.8(2) 1_555 1_555 1_555 yes C(18) C(17) H(10) 105.9(3) 1_555 1_555 3_444 no C(18) C(17) H(13) 172.4(3) 1_555 1_555 1_555 no C(18) C(17) H(14) 119.7(4) 1_555 1_555 1_555 no C(18) C(17) H(15) 24.4(2) 1_555 1_555 1_555 no C(18) C(17) H(16) 21.5(2) 1_555 1_555 1_555 no C(18) C(17) H(19) 115.7(3) 1_555 1_555 3_445 no C(18) C(17) H(21) 69.0(3) 1_555 1_555 1_554 no C(19) C(17) H(10) 131.5(2) 1_555 1_555 3_444 no C(19) C(17) H(13) 141.5(2) 1_555 1_555 1_555 no C(19) C(17) H(14) 150.4(3) 1_555 1_555 1_555 no C(19) C(17) H(15) 55.2(1) 1_555 1_555 1_555 no C(19) C(17) H(16) 9.53(9) 1_555 1_555 1_555 no C(19) C(17) H(19) 119.4(2) 1_555 1_555 3_445 no C(19) C(17) H(21) 62.9(1) 1_555 1_555 1_554 no H(10) C(17) H(13) 80.82(9) 3_444 1_555 1_555 no H(10) C(17) H(14) 34.0(2) 3_444 1_555 1_555 no H(10) C(17) H(15) 85.1(1) 3_444 1_555 1_555 no H(10) C(17) H(16) 123.2(1) 3_444 1_555 1_555 no H(10) C(17) H(19) 96.2(1) 3_444 1_555 3_445 no H(10) C(17) H(21) 84.9(1) 3_444 1_555 1_554 no H(13) C(17) H(14) 67.9(2) 1_555 1_555 1_555 no H(13) C(17) H(15) 163.2(2) 1_555 1_555 1_555 no H(13) C(17) H(16) 150.9(1) 1_555 1_555 1_555 no H(13) C(17) H(19) 66.23(10) 1_555 1_555 3_445 no H(13) C(17) H(21) 108.7(1) 1_555 1_555 1_554 no H(14) C(17) H(15) 95.3(3) 1_555 1_555 1_555 no H(14) C(17) H(16) 141.1(3) 1_555 1_555 1_555 no H(14) C(17) H(19) 62.2(2) 1_555 1_555 3_445 no H(14) C(17) H(21) 118.7(3) 1_555 1_555 1_554 no H(15) C(17) H(16) 45.83(7) 1_555 1_555 1_555 no H(15) C(17) H(19) 106.6(2) 1_555 1_555 3_445 no H(15) C(17) H(21) 78.8(1) 1_555 1_555 1_554 no H(16) C(17) H(19) 120.7(1) 1_555 1_555 3_445 no H(16) C(17) H(21) 62.49(7) 1_555 1_555 1_554 no H(19) C(17) H(21) 174.5(1) 3_445 1_555 1_554 no C(10) C(18) C(11) 30.5(1) 1_555 1_555 1_555 yes C(10) C(18) C(16) 60.7(1) 1_555 1_555 1_555 yes C(10) C(18) C(17) 90.5(3) 1_555 1_555 1_555 yes C(10) C(18) C(19) 29.1(2) 1_555 1_555 1_555 yes C(10) C(18) H(14) 114.9(2) 1_555 1_555 1_555 no C(10) C(18) H(15) 149.3(3) 1_555 1_555 1_555 no C(10) C(18) H(16) 54.1(1) 1_555 1_555 1_555 no C(10) C(18) H(21) 72.5(1) 1_555 1_555 1_554 no C(10) C(18) H(22) 113.3(2) 1_555 1_555 1_554 no C(11) C(18) C(16) 30.2(1) 1_555 1_555 1_555 yes C(11) C(18) C(17) 60.0(2) 1_555 1_555 1_555 yes C(11) C(18) C(19) 59.6(2) 1_555 1_555 1_555 yes C(11) C(18) H(14) 84.4(1) 1_555 1_555 1_555 no C(11) C(18) H(15) 177.4(4) 1_555 1_555 1_555 no C(11) C(18) H(16) 84.6(1) 1_555 1_555 1_555 no C(11) C(18) H(21) 74.1(1) 1_555 1_555 1_554 no C(11) C(18) H(22) 118.9(2) 1_555 1_555 1_554 no C(16) C(18) C(17) 29.8(2) 1_555 1_555 1_555 yes C(16) C(18) C(19) 89.8(2) 1_555 1_555 1_555 yes C(16) C(18) H(14) 54.2(1) 1_555 1_555 1_555 no C(16) C(18) H(15) 149.8(3) 1_555 1_555 1_555 no C(16) C(18) H(16) 114.7(2) 1_555 1_555 1_555 no C(16) C(18) H(21) 80.0(1) 1_555 1_555 1_554 no C(16) C(18) H(22) 115.8(2) 1_555 1_555 1_554 no C(17) C(18) C(19) 119.6(4) 1_555 1_555 1_555 yes C(17) C(18) H(14) 24.5(2) 1_555 1_555 1_555 no C(17) C(18) H(15) 120.1(4) 1_555 1_555 1_555 no C(17) C(18) H(16) 144.5(3) 1_555 1_555 1_555 no C(17) C(18) H(21) 88.1(3) 1_555 1_555 1_554 no C(17) C(18) H(22) 105.5(3) 1_555 1_555 1_554 no C(19) C(18) H(14) 144.0(3) 1_555 1_555 1_555 no C(19) C(18) H(15) 120.3(4) 1_555 1_555 1_555 no C(19) C(18) H(16) 25.0(2) 1_555 1_555 1_555 no C(19) C(18) H(21) 75.4(2) 1_555 1_555 1_554 no C(19) C(18) H(22) 102.1(3) 1_555 1_555 1_554 no H(14) C(18) H(15) 95.6(3) 1_555 1_555 1_555 no H(14) C(18) H(16) 168.9(2) 1_555 1_555 1_555 no H(14) C(18) H(21) 97.2(1) 1_555 1_555 1_554 no H(14) C(18) H(22) 96.1(1) 1_555 1_555 1_554 no H(15) C(18) H(16) 95.4(3) 1_555 1_555 1_555 no H(15) C(18) H(21) 108.5(3) 1_555 1_555 1_554 no H(15) C(18) H(22) 63.7(2) 1_555 1_555 1_554 no H(16) C(18) H(21) 79.0(1) 1_555 1_555 1_554 no H(16) C(18) H(22) 88.5(1) 1_555 1_555 1_554 no H(21) C(18) H(22) 45.04(6) 1_554 1_555 1_554 no O(1) C(19) N(1) 40.82(8) 1_555 1_555 1_555 yes O(1) C(19) C(9) 14.2(1) 1_555 1_555 1_555 yes O(1) C(19) C(10) 30.7(2) 1_555 1_555 1_555 yes O(1) C(19) C(11) 57.6(1) 1_555 1_555 1_555 yes O(1) C(19) C(16) 86.4(1) 1_555 1_555 1_555 yes O(1) C(19) C(17) 115.1(2) 1_555 1_555 1_555 yes O(1) C(19) C(18) 142.3(3) 1_555 1_555 1_555 yes O(1) C(19) C(20) 62.3(1) 1_555 1_555 1_555 yes O(1) C(19) C(21) 72.0(1) 1_555 1_555 1_555 yes O(1) C(19) C(33) 113.8(1) 1_555 1_555 1_555 yes O(1) C(19) C(34) 96.7(1) 1_555 1_555 1_555 yes O(1) C(19) H(14) 123.3(1) 1_555 1_555 1_555 no O(1) C(19) H(15) 160.7(2) 1_555 1_555 1_555 no O(1) C(19) H(16) 95.1(2) 1_555 1_555 1_555 no O(1) C(19) H(21) 76.20(10) 1_555 1_555 1_554 no O(1) C(19) H(24) 120.0(1) 1_555 1_555 2_344 no O(1) C(19) H(25) 109.3(1) 1_555 1_555 1_555 no N(1) C(19) C(9) 28.4(1) 1_555 1_555 1_555 yes N(1) C(19) C(10) 56.8(2) 1_555 1_555 1_555 yes N(1) C(19) C(11) 86.7(1) 1_555 1_555 1_555 yes N(1) C(19) C(16) 116.8(2) 1_555 1_555 1_555 yes N(1) C(19) C(17) 146.4(2) 1_555 1_555 1_555 yes N(1) C(19) C(18) 170.1(3) 1_555 1_555 1_555 yes N(1) C(19) C(20) 24.93(9) 1_555 1_555 1_555 yes N(1) C(19) C(21) 46.73(10) 1_555 1_555 1_555 yes N(1) C(19) C(33) 77.0(1) 1_555 1_555 1_555 yes N(1) C(19) C(34) 69.0(1) 1_555 1_555 1_555 yes N(1) C(19) H(14) 153.8(1) 1_555 1_555 1_555 no N(1) C(19) H(15) 156.8(2) 1_555 1_555 1_555 no N(1) C(19) H(16) 67.0(2) 1_555 1_555 1_555 no N(1) C(19) H(21) 109.4(1) 1_555 1_555 1_554 no N(1) C(19) H(24) 97.3(1) 1_555 1_555 2_344 no N(1) C(19) H(25) 68.93(9) 1_555 1_555 1_555 no C(9) C(19) C(10) 32.0(2) 1_555 1_555 1_555 yes C(9) C(19) C(11) 62.1(2) 1_555 1_555 1_555 yes C(9) C(19) C(16) 92.5(2) 1_555 1_555 1_555 yes C(9) C(19) C(17) 122.6(2) 1_555 1_555 1_555 yes C(9) C(19) C(18) 151.9(3) 1_555 1_555 1_555 yes C(9) C(19) C(20) 48.3(1) 1_555 1_555 1_555 yes C(9) C(19) C(21) 58.7(1) 1_555 1_555 1_555 yes C(9) C(19) C(33) 99.7(2) 1_555 1_555 1_555 yes C(9) C(19) C(34) 83.5(2) 1_555 1_555 1_555 yes C(9) C(19) H(14) 131.0(2) 1_555 1_555 1_555 no C(9) C(19) H(15) 174.6(2) 1_555 1_555 1_555 no C(9) C(19) H(16) 90.1(3) 1_555 1_555 1_555 no C(9) C(19) H(21) 90.1(2) 1_555 1_555 1_554 no C(9) C(19) H(24) 118.6(2) 1_555 1_555 2_344 no C(9) C(19) H(25) 95.6(2) 1_555 1_555 1_555 no C(10) C(19) C(11) 30.3(2) 1_555 1_555 1_555 yes C(10) C(19) C(16) 60.9(2) 1_555 1_555 1_555 yes C(10) C(19) C(17) 91.2(2) 1_555 1_555 1_555 yes C(10) C(19) C(18) 120.7(3) 1_555 1_555 1_555 yes C(10) C(19) C(20) 67.2(2) 1_555 1_555 1_555 yes C(10) C(19) C(21) 61.8(2) 1_555 1_555 1_555 yes C(10) C(19) C(33) 105.8(3) 1_555 1_555 1_555 yes C(10) C(19) C(34) 81.9(2) 1_555 1_555 1_555 yes C(10) C(19) H(14) 99.4(2) 1_555 1_555 1_555 no C(10) C(19) H(15) 144.3(3) 1_555 1_555 1_555 no C(10) C(19) H(16) 122.0(4) 1_555 1_555 1_555 no C(10) C(19) H(21) 87.0(2) 1_555 1_555 1_554 no C(10) C(19) H(24) 150.1(3) 1_555 1_555 2_344 no C(10) C(19) H(25) 111.1(3) 1_555 1_555 1_555 no C(11) C(19) C(16) 30.5(1) 1_555 1_555 1_555 yes C(11) C(19) C(17) 60.8(1) 1_555 1_555 1_555 yes C(11) C(19) C(18) 90.4(2) 1_555 1_555 1_555 yes C(11) C(19) C(20) 92.2(2) 1_555 1_555 1_555 yes C(11) C(19) C(21) 77.0(1) 1_555 1_555 1_555 yes C(11) C(19) C(33) 112.0(2) 1_555 1_555 1_555 yes C(11) C(19) C(34) 87.3(2) 1_555 1_555 1_555 yes C(11) C(19) H(14) 69.1(1) 1_555 1_555 1_555 no C(11) C(19) H(15) 114.0(2) 1_555 1_555 1_555 no C(11) C(19) H(16) 152.2(3) 1_555 1_555 1_555 no C(11) C(19) H(21) 80.2(1) 1_555 1_555 1_554 no C(11) C(19) H(24) 168.9(2) 1_555 1_555 2_344 no C(11) C(19) H(25) 125.2(2) 1_555 1_555 1_555 no C(16) C(19) C(17) 30.3(1) 1_555 1_555 1_555 yes C(16) C(19) C(18) 59.8(2) 1_555 1_555 1_555 yes C(16) C(19) C(20) 117.2(2) 1_555 1_555 1_555 yes C(16) C(19) C(21) 95.0(1) 1_555 1_555 1_555 yes C(16) C(19) C(33) 112.0(2) 1_555 1_555 1_555 yes C(16) C(19) C(34) 93.7(2) 1_555 1_555 1_555 yes C(16) C(19) H(14) 38.58(9) 1_555 1_555 1_555 no C(16) C(19) H(15) 83.5(1) 1_555 1_555 1_555 no C(16) C(19) H(16) 174.7(3) 1_555 1_555 1_555 no C(16) C(19) H(21) 75.8(1) 1_555 1_555 1_554 no C(16) C(19) H(24) 145.5(2) 1_555 1_555 2_344 no C(16) C(19) H(25) 129.5(2) 1_555 1_555 1_555 no C(17) C(19) C(18) 29.5(2) 1_555 1_555 1_555 yes C(17) C(19) C(20) 138.4(2) 1_555 1_555 1_555 yes C(17) C(19) C(21) 111.9(2) 1_555 1_555 1_555 yes C(17) C(19) C(33) 105.8(2) 1_555 1_555 1_555 yes C(17) C(19) C(34) 99.0(2) 1_555 1_555 1_555 yes C(17) C(19) H(14) 8.35(10) 1_555 1_555 1_555 no C(17) C(19) H(15) 53.2(1) 1_555 1_555 1_555 no C(17) C(19) H(16) 146.4(3) 1_555 1_555 1_555 no C(17) C(19) H(21) 75.4(1) 1_555 1_555 1_554 no C(17) C(19) H(24) 116.3(2) 1_555 1_555 2_344 no C(17) C(19) H(25) 121.5(2) 1_555 1_555 1_555 no C(18) C(19) C(20) 146.1(3) 1_555 1_555 1_555 yes C(18) C(19) C(21) 123.3(3) 1_555 1_555 1_555 yes C(18) C(19) C(33) 95.4(3) 1_555 1_555 1_555 yes C(18) C(19) C(34) 101.4(3) 1_555 1_555 1_555 yes C(18) C(19) H(14) 21.3(2) 1_555 1_555 1_555 no C(18) C(19) H(15) 23.7(2) 1_555 1_555 1_555 no C(18) C(19) H(16) 117.1(4) 1_555 1_555 1_555 no C(18) C(19) H(21) 79.3(3) 1_555 1_555 1_554 no C(18) C(19) H(24) 87.4(2) 1_555 1_555 2_344 no C(18) C(19) H(25) 105.4(3) 1_555 1_555 1_555 no C(20) C(19) C(21) 26.59(9) 1_555 1_555 1_555 yes C(20) C(19) C(33) 52.6(1) 1_555 1_555 1_555 yes C(20) C(19) C(34) 45.0(1) 1_555 1_555 1_555 yes C(20) C(19) H(14) 141.5(1) 1_555 1_555 1_555 no C(20) C(19) H(15) 136.9(2) 1_555 1_555 1_555 no C(20) C(19) H(16) 67.9(2) 1_555 1_555 1_555 no C(20) C(19) H(21) 134.3(1) 1_555 1_555 1_554 no C(20) C(19) H(24) 95.7(1) 1_555 1_555 2_344 no C(20) C(19) H(25) 47.53(8) 1_555 1_555 1_555 no C(21) C(19) C(33) 44.7(1) 1_555 1_555 1_555 yes C(21) C(19) C(34) 24.85(9) 1_555 1_555 1_555 yes C(21) C(19) H(14) 114.9(1) 1_555 1_555 1_555 no C(21) C(19) H(15) 125.1(2) 1_555 1_555 1_555 no C(21) C(19) H(16) 90.3(2) 1_555 1_555 1_555 no C(21) C(19) H(21) 147.4(1) 1_555 1_555 1_554 no C(21) C(19) H(24) 113.2(1) 1_555 1_555 2_344 no C(21) C(19) H(25) 50.30(8) 1_555 1_555 1_555 no C(33) C(19) C(34) 25.21(9) 1_555 1_555 1_555 yes C(33) C(19) H(14) 102.2(1) 1_555 1_555 1_555 no C(33) C(19) H(15) 85.2(1) 1_555 1_555 1_555 no C(33) C(19) H(16) 72.1(2) 1_555 1_555 1_555 no C(33) C(19) H(21) 167.0(2) 1_555 1_555 1_554 no C(33) C(19) H(24) 79.0(1) 1_555 1_555 2_344 no C(33) C(19) H(25) 17.63(8) 1_555 1_555 1_555 no C(34) C(19) H(14) 98.9(1) 1_555 1_555 1_555 no C(34) C(19) H(15) 100.3(2) 1_555 1_555 1_555 no C(34) C(19) H(16) 91.3(2) 1_555 1_555 1_555 no C(34) C(19) H(21) 167.5(1) 1_555 1_555 1_554 no C(34) C(19) H(24) 103.7(1) 1_555 1_555 2_344 no C(34) C(19) H(25) 38.60(8) 1_555 1_555 1_555 no H(14) C(19) H(15) 44.91(7) 1_555 1_555 1_555 no H(14) C(19) H(16) 138.3(3) 1_555 1_555 1_555 no H(14) C(19) H(21) 77.18(8) 1_555 1_555 1_554 no H(14) C(19) H(24) 108.4(1) 1_555 1_555 2_344 no H(14) C(19) H(25) 116.6(1) 1_555 1_555 1_555 no H(15) C(19) H(16) 93.6(2) 1_555 1_555 1_555 no H(15) C(19) H(21) 85.4(1) 1_555 1_555 1_554 no H(15) C(19) H(24) 64.44(9) 1_555 1_555 2_344 no H(15) C(19) H(25) 89.7(1) 1_555 1_555 1_555 no H(16) C(19) H(21) 99.5(3) 1_555 1_555 1_554 no H(16) C(19) H(24) 30.3(2) 1_555 1_555 2_344 no H(16) C(19) H(25) 54.7(2) 1_555 1_555 1_555 no H(21) C(19) H(24) 88.75(10) 1_554 1_555 2_344 no H(21) C(19) H(25) 153.5(1) 1_554 1_555 1_555 no H(24) C(19) H(25) 65.77(7) 2_344 1_555 1_555 no O(1) C(20) O(2) 141.5(3) 1_555 1_555 1_555 yes O(1) C(20) N(1) 23.3(2) 1_555 1_555 1_555 yes O(1) C(20) C(1) 51.7(1) 1_555 1_555 1_555 yes O(1) C(20) C(2) 66.2(1) 1_555 1_555 1_555 yes O(1) C(20) C(3) 73.0(1) 1_555 1_555 1_555 yes O(1) C(20) C(9) 13.18(10) 1_555 1_555 1_555 yes O(1) C(20) C(10) 41.88(9) 1_555 1_555 1_555 yes O(1) C(20) C(19) 60.8(1) 1_555 1_555 1_555 yes O(1) C(20) C(21) 96.3(2) 1_555 1_555 1_555 yes O(1) C(20) C(22) 80.3(1) 1_555 1_555 1_555 yes O(1) C(20) C(23) 66.8(1) 1_555 1_555 1_555 yes O(1) C(20) C(33) 123.0(1) 1_555 1_555 1_555 yes O(1) C(20) C(34) 112.4(1) 1_555 1_555 1_555 yes O(1) C(20) H(1) 40.06(6) 1_555 1_555 1_555 no O(1) C(20) H(2) 59.04(8) 1_555 1_555 1_555 no O(1) C(20) H(3) 112.4(1) 1_555 1_555 2_445 no O(1) C(20) H(4) 85.1(1) 1_555 1_555 1_555 no O(1) C(20) H(16) 67.46(9) 1_555 1_555 1_555 no O(1) C(20) H(17) 59.39(9) 1_555 1_555 1_555 no O(1) C(20) H(25) 125.9(1) 1_555 1_555 1_555 no O(2) C(20) N(1) 121.0(4) 1_555 1_555 1_555 yes O(2) C(20) C(1) 90.2(3) 1_555 1_555 1_555 yes O(2) C(20) C(2) 77.6(2) 1_555 1_555 1_555 yes O(2) C(20) C(3) 73.8(2) 1_555 1_555 1_555 yes O(2) C(20) C(9) 149.5(3) 1_555 1_555 1_555 yes O(2) C(20) C(10) 157.6(3) 1_555 1_555 1_555 yes O(2) C(20) C(19) 134.1(3) 1_555 1_555 1_555 yes O(2) C(20) C(21) 120.6(4) 1_555 1_555 1_555 yes O(2) C(20) C(22) 127.1(3) 1_555 1_555 1_555 yes O(2) C(20) C(23) 122.4(3) 1_555 1_555 1_555 yes O(2) C(20) C(33) 88.0(3) 1_555 1_555 1_555 yes O(2) C(20) C(34) 105.5(3) 1_555 1_555 1_555 yes O(2) C(20) H(1) 101.9(3) 1_555 1_555 1_555 no O(2) C(20) H(2) 88.9(2) 1_555 1_555 1_555 no O(2) C(20) H(3) 57.7(2) 1_555 1_555 2_445 no O(2) C(20) H(4) 60.4(2) 1_555 1_555 1_555 no O(2) C(20) H(16) 118.4(3) 1_555 1_555 1_555 no O(2) C(20) H(17) 114.8(3) 1_555 1_555 1_555 no O(2) C(20) H(25) 75.5(2) 1_555 1_555 1_555 no N(1) C(20) C(1) 31.5(2) 1_555 1_555 1_555 yes N(1) C(20) C(2) 54.5(2) 1_555 1_555 1_555 yes N(1) C(20) C(3) 49.8(2) 1_555 1_555 1_555 yes N(1) C(20) C(9) 28.6(2) 1_555 1_555 1_555 yes N(1) C(20) C(10) 54.1(2) 1_555 1_555 1_555 yes N(1) C(20) C(19) 64.1(2) 1_555 1_555 1_555 yes N(1) C(20) C(21) 118.3(3) 1_555 1_555 1_555 yes N(1) C(20) C(22) 103.4(2) 1_555 1_555 1_555 yes N(1) C(20) C(23) 86.7(2) 1_555 1_555 1_555 yes N(1) C(20) C(33) 125.9(3) 1_555 1_555 1_555 yes N(1) C(20) C(34) 127.9(3) 1_555 1_555 1_555 yes N(1) C(20) H(1) 20.2(1) 1_555 1_555 1_555 no N(1) C(20) H(2) 54.4(2) 1_555 1_555 1_555 no N(1) C(20) H(3) 114.2(2) 1_555 1_555 2_445 no N(1) C(20) H(4) 73.6(2) 1_555 1_555 1_555 no N(1) C(20) H(16) 63.2(2) 1_555 1_555 1_555 no N(1) C(20) H(17) 74.4(2) 1_555 1_555 1_555 no N(1) C(20) H(25) 119.3(2) 1_555 1_555 1_555 no C(1) C(20) C(2) 30.0(1) 1_555 1_555 1_555 yes C(1) C(20) C(3) 28.3(1) 1_555 1_555 1_555 yes C(1) C(20) C(9) 59.9(1) 1_555 1_555 1_555 yes C(1) C(20) C(10) 85.0(2) 1_555 1_555 1_555 yes C(1) C(20) C(19) 89.6(2) 1_555 1_555 1_555 yes C(1) C(20) C(21) 147.7(3) 1_555 1_555 1_555 yes C(1) C(20) C(22) 124.5(2) 1_555 1_555 1_555 yes C(1) C(20) C(23) 98.7(2) 1_555 1_555 1_555 yes C(1) C(20) C(33) 138.6(2) 1_555 1_555 1_555 yes C(1) C(20) C(34) 156.6(2) 1_555 1_555 1_555 yes C(1) C(20) H(1) 11.73(8) 1_555 1_555 1_555 no C(1) C(20) H(2) 39.41(10) 1_555 1_555 1_555 no C(1) C(20) H(3) 93.3(1) 1_555 1_555 2_445 no C(1) C(20) H(4) 46.2(1) 1_555 1_555 1_555 no C(1) C(20) H(16) 82.1(1) 1_555 1_555 1_555 no C(1) C(20) H(17) 80.0(1) 1_555 1_555 1_555 no C(1) C(20) H(25) 121.6(2) 1_555 1_555 1_555 no C(2) C(20) C(3) 49.2(1) 1_555 1_555 1_555 yes C(2) C(20) C(9) 78.2(2) 1_555 1_555 1_555 yes C(2) C(20) C(10) 107.0(2) 1_555 1_555 1_555 yes C(2) C(20) C(19) 117.9(2) 1_555 1_555 1_555 yes C(2) C(20) C(21) 141.0(3) 1_555 1_555 1_555 yes C(2) C(20) C(22) 111.8(2) 1_555 1_555 1_555 yes C(2) C(20) C(23) 82.9(1) 1_555 1_555 1_555 yes C(2) C(20) C(33) 160.0(2) 1_555 1_555 1_555 yes C(2) C(20) C(34) 169.9(2) 1_555 1_555 1_555 yes C(2) C(20) H(1) 36.25(10) 1_555 1_555 1_555 no C(2) C(20) H(2) 16.43(8) 1_555 1_555 1_555 no C(2) C(20) H(3) 63.5(1) 1_555 1_555 2_445 no C(2) C(20) H(4) 19.34(8) 1_555 1_555 1_555 no C(2) C(20) H(16) 112.0(1) 1_555 1_555 1_555 no C(2) C(20) H(17) 62.7(1) 1_555 1_555 1_555 no C(2) C(20) H(25) 139.9(2) 1_555 1_555 1_555 no C(3) C(20) C(9) 76.4(2) 1_555 1_555 1_555 yes C(3) C(20) C(10) 92.5(1) 1_555 1_555 1_555 yes C(3) C(20) C(19) 85.2(1) 1_555 1_555 1_555 yes C(3) C(20) C(21) 161.2(3) 1_555 1_555 1_555 yes C(3) C(20) C(22) 152.0(2) 1_555 1_555 1_555 yes C(3) C(20) C(23) 127.0(2) 1_555 1_555 1_555 yes C(3) C(20) C(33) 113.5(2) 1_555 1_555 1_555 yes C(3) C(20) C(34) 140.8(2) 1_555 1_555 1_555 yes C(3) C(20) H(1) 36.66(8) 1_555 1_555 1_555 no C(3) C(20) H(2) 63.59(9) 1_555 1_555 1_555 no C(3) C(20) H(3) 102.8(1) 1_555 1_555 2_445 no C(3) C(20) H(4) 56.63(9) 1_555 1_555 1_555 no C(3) C(20) H(16) 71.5(1) 1_555 1_555 1_555 no C(3) C(20) H(17) 107.8(1) 1_555 1_555 1_555 no C(3) C(20) H(25) 94.6(1) 1_555 1_555 1_555 no C(9) C(20) C(10) 29.0(1) 1_555 1_555 1_555 yes C(9) C(20) C(19) 47.8(1) 1_555 1_555 1_555 yes C(9) C(20) C(21) 89.9(2) 1_555 1_555 1_555 yes C(9) C(20) C(22) 79.5(2) 1_555 1_555 1_555 yes C(9) C(20) C(23) 72.3(2) 1_555 1_555 1_555 yes C(9) C(20) C(33) 109.8(2) 1_555 1_555 1_555 yes C(9) C(20) C(34) 101.5(2) 1_555 1_555 1_555 yes C(9) C(20) H(1) 48.3(1) 1_555 1_555 1_555 no C(9) C(20) H(2) 72.1(1) 1_555 1_555 1_555 no C(9) C(20) H(3) 124.7(1) 1_555 1_555 2_445 no C(9) C(20) H(4) 97.4(1) 1_555 1_555 1_555 no C(9) C(20) H(16) 55.8(1) 1_555 1_555 1_555 no C(9) C(20) H(17) 68.9(1) 1_555 1_555 1_555 no C(9) C(20) H(25) 113.4(2) 1_555 1_555 1_555 no C(10) C(20) C(19) 24.44(9) 1_555 1_555 1_555 yes C(10) C(20) C(21) 69.9(2) 1_555 1_555 1_555 yes C(10) C(20) C(22) 72.4(1) 1_555 1_555 1_555 yes C(10) C(20) C(23) 80.0(1) 1_555 1_555 1_555 yes C(10) C(20) C(33) 81.3(1) 1_555 1_555 1_555 yes C(10) C(20) C(34) 73.9(1) 1_555 1_555 1_555 yes C(10) C(20) H(1) 74.3(1) 1_555 1_555 1_555 no C(10) C(20) H(2) 100.9(1) 1_555 1_555 1_555 no C(10) C(20) H(3) 144.2(1) 1_555 1_555 2_445 no C(10) C(20) H(4) 126.3(1) 1_555 1_555 1_555 no C(10) C(20) H(16) 39.29(8) 1_555 1_555 1_555 no C(10) C(20) H(17) 85.9(1) 1_555 1_555 1_555 no C(10) C(20) H(25) 88.5(1) 1_555 1_555 1_555 no C(19) C(20) C(21) 76.0(2) 1_555 1_555 1_555 yes C(19) C(20) C(22) 89.2(1) 1_555 1_555 1_555 yes C(19) C(20) C(23) 103.0(1) 1_555 1_555 1_555 yes C(19) C(20) C(33) 63.4(1) 1_555 1_555 1_555 yes C(19) C(20) C(34) 67.1(1) 1_555 1_555 1_555 yes C(19) C(20) H(1) 81.7(1) 1_555 1_555 1_555 no C(19) C(20) H(2) 117.7(1) 1_555 1_555 1_555 no C(19) C(20) H(3) 167.9(1) 1_555 1_555 2_445 no C(19) C(20) H(4) 135.8(2) 1_555 1_555 1_555 no C(19) C(20) H(16) 17.09(7) 1_555 1_555 1_555 no C(19) C(20) H(17) 110.4(1) 1_555 1_555 1_555 no C(19) C(20) H(25) 65.9(1) 1_555 1_555 1_555 no C(21) C(20) C(22) 29.2(2) 1_555 1_555 1_555 yes C(21) C(20) C(23) 58.1(2) 1_555 1_555 1_555 yes C(21) C(20) C(33) 58.8(2) 1_555 1_555 1_555 yes C(21) C(20) C(34) 29.4(2) 1_555 1_555 1_555 yes C(21) C(20) H(1) 136.3(2) 1_555 1_555 1_555 no C(21) C(20) H(2) 124.7(2) 1_555 1_555 1_555 no C(21) C(20) H(3) 95.6(2) 1_555 1_555 2_445 no C(21) C(20) H(4) 139.5(3) 1_555 1_555 1_555 no C(21) C(20) H(16) 90.2(2) 1_555 1_555 1_555 no C(21) C(20) H(17) 78.4(2) 1_555 1_555 1_555 no C(21) C(20) H(25) 78.9(2) 1_555 1_555 1_555 no C(22) C(20) C(23) 28.9(1) 1_555 1_555 1_555 yes C(22) C(20) C(33) 88.0(2) 1_555 1_555 1_555 yes C(22) C(20) C(34) 58.6(2) 1_555 1_555 1_555 yes C(22) C(20) H(1) 115.3(2) 1_555 1_555 1_555 no C(22) C(20) H(2) 95.5(1) 1_555 1_555 1_555 no C(22) C(20) H(3) 79.5(1) 1_555 1_555 2_445 no C(22) C(20) H(4) 113.5(2) 1_555 1_555 1_555 no C(22) C(20) H(16) 106.1(1) 1_555 1_555 1_555 no C(22) C(20) H(17) 49.1(1) 1_555 1_555 1_555 no C(22) C(20) H(25) 108.1(2) 1_555 1_555 1_555 no C(23) C(20) C(33) 116.8(2) 1_555 1_555 1_555 yes C(23) C(20) C(34) 87.5(2) 1_555 1_555 1_555 yes C(23) C(20) H(1) 92.0(1) 1_555 1_555 1_555 no C(23) C(20) H(2) 66.6(1) 1_555 1_555 1_555 no C(23) C(20) H(3) 65.0(1) 1_555 1_555 2_445 no C(23) C(20) H(4) 86.3(1) 1_555 1_555 1_555 no C(23) C(20) H(16) 119.2(1) 1_555 1_555 1_555 no C(23) C(20) H(17) 20.26(9) 1_555 1_555 1_555 no C(23) C(20) H(25) 136.9(2) 1_555 1_555 1_555 no C(33) C(20) C(34) 29.4(1) 1_555 1_555 1_555 yes C(33) C(20) H(1) 138.1(2) 1_555 1_555 1_555 no C(33) C(20) H(2) 176.3(2) 1_555 1_555 1_555 no C(33) C(20) H(3) 119.9(1) 1_555 1_555 2_445 no C(33) C(20) H(4) 148.2(2) 1_555 1_555 1_555 no C(33) C(20) H(16) 62.9(1) 1_555 1_555 1_555 no C(33) C(20) H(17) 137.1(2) 1_555 1_555 1_555 no C(33) C(20) H(25) 20.10(9) 1_555 1_555 1_555 no C(34) C(20) H(1) 147.7(2) 1_555 1_555 1_555 no C(34) C(20) H(2) 154.0(2) 1_555 1_555 1_555 no C(34) C(20) H(3) 109.6(2) 1_555 1_555 2_445 no C(34) C(20) H(4) 157.2(2) 1_555 1_555 1_555 no C(34) C(20) H(16) 75.3(1) 1_555 1_555 1_555 no C(34) C(20) H(17) 107.7(2) 1_555 1_555 1_555 no C(34) C(20) H(25) 49.5(1) 1_555 1_555 1_555 no H(1) C(20) H(2) 40.92(5) 1_555 1_555 1_555 no H(1) C(20) H(3) 99.19(9) 1_555 1_555 2_445 no H(1) C(20) H(4) 54.55(6) 1_555 1_555 1_555 no H(1) C(20) H(16) 76.89(9) 1_555 1_555 1_555 no H(1) C(20) H(17) 74.93(9) 1_555 1_555 1_555 no H(1) C(20) H(25) 124.6(1) 1_555 1_555 1_555 no H(2) C(20) H(3) 59.80(6) 1_555 1_555 2_445 no H(2) C(20) H(4) 28.54(3) 1_555 1_555 1_555 no H(2) C(20) H(16) 117.1(1) 1_555 1_555 1_555 no H(2) C(20) H(17) 46.33(6) 1_555 1_555 1_555 no H(2) C(20) H(25) 156.4(1) 1_555 1_555 1_555 no H(3) C(20) H(4) 48.14(6) 2_445 1_555 1_555 no H(3) C(20) H(16) 174.1(1) 2_445 1_555 1_555 no H(3) C(20) H(17) 58.72(7) 2_445 1_555 1_555 no H(3) C(20) H(25) 121.7(1) 2_445 1_555 1_555 no H(4) C(20) H(16) 126.6(1) 1_555 1_555 1_555 no H(4) C(20) H(17) 67.66(8) 1_555 1_555 1_555 no H(4) C(20) H(25) 131.8(1) 1_555 1_555 1_555 no H(16) C(20) H(17) 123.5(1) 1_555 1_555 1_555 no H(16) C(20) H(25) 58.83(7) 1_555 1_555 1_555 no H(17) C(20) H(25) 157.1(2) 1_555 1_555 1_555 no O(2) C(21) N(1) 55.5(1) 1_555 1_555 1_555 yes O(2) C(21) C(9) 84.8(1) 1_555 1_555 1_555 yes O(2) C(21) C(10) 105.0(2) 1_555 1_555 1_555 yes O(2) C(21) C(19) 95.7(2) 1_555 1_555 1_555 yes O(2) C(21) C(20) 26.1(2) 1_555 1_555 1_555 yes O(2) C(21) C(22) 125.8(3) 1_555 1_555 1_555 yes O(2) C(21) C(23) 100.2(2) 1_555 1_555 1_555 yes O(2) C(21) C(27) 149.8(2) 1_555 1_555 1_555 yes O(2) C(21) C(28) 153.8(2) 1_555 1_555 1_555 yes O(2) C(21) C(29) 133.3(2) 1_555 1_555 1_555 yes O(2) C(21) C(33) 79.7(2) 1_555 1_555 1_555 yes O(2) C(21) C(34) 105.8(3) 1_555 1_555 1_555 yes O(2) C(21) H(5) 86.8(1) 1_555 1_555 1_556 no O(2) C(21) H(6) 59.72(9) 1_555 1_555 1_556 no O(2) C(21) H(16) 79.6(1) 1_555 1_555 1_555 no O(2) C(21) H(17) 80.9(1) 1_555 1_555 1_555 no O(2) C(21) H(25) 60.5(1) 1_555 1_555 1_555 no N(1) C(21) C(9) 29.35(9) 1_555 1_555 1_555 yes N(1) C(21) C(10) 54.6(1) 1_555 1_555 1_555 yes N(1) C(21) C(19) 60.1(1) 1_555 1_555 1_555 yes N(1) C(21) C(20) 29.4(2) 1_555 1_555 1_555 yes N(1) C(21) C(22) 104.2(3) 1_555 1_555 1_555 yes N(1) C(21) C(23) 79.2(2) 1_555 1_555 1_555 yes N(1) C(21) C(27) 131.0(2) 1_555 1_555 1_555 yes N(1) C(21) C(28) 150.7(2) 1_555 1_555 1_555 yes N(1) C(21) C(29) 149.9(2) 1_555 1_555 1_555 yes N(1) C(21) C(33) 102.8(2) 1_555 1_555 1_555 yes N(1) C(21) C(34) 128.4(3) 1_555 1_555 1_555 yes N(1) C(21) H(5) 136.3(1) 1_555 1_555 1_556 no N(1) C(21) H(6) 114.6(1) 1_555 1_555 1_556 no N(1) C(21) H(16) 52.27(9) 1_555 1_555 1_555 no N(1) C(21) H(17) 60.1(1) 1_555 1_555 1_555 no N(1) C(21) H(25) 84.1(1) 1_555 1_555 1_555 no C(9) C(21) C(10) 29.77(10) 1_555 1_555 1_555 yes C(9) C(21) C(19) 46.4(1) 1_555 1_555 1_555 yes C(9) C(21) C(20) 58.7(2) 1_555 1_555 1_555 yes C(9) C(21) C(22) 88.9(2) 1_555 1_555 1_555 yes C(9) C(21) C(23) 72.8(2) 1_555 1_555 1_555 yes C(9) C(21) C(27) 107.3(2) 1_555 1_555 1_555 yes C(9) C(21) C(28) 121.4(2) 1_555 1_555 1_555 yes C(9) C(21) C(29) 128.4(2) 1_555 1_555 1_555 yes C(9) C(21) C(33) 109.9(2) 1_555 1_555 1_555 yes C(9) C(21) C(34) 124.0(3) 1_555 1_555 1_555 yes C(9) C(21) H(5) 157.0(2) 1_555 1_555 1_556 no C(9) C(21) H(6) 142.8(1) 1_555 1_555 1_556 no C(9) C(21) H(16) 48.61(9) 1_555 1_555 1_555 no C(9) C(21) H(17) 61.6(1) 1_555 1_555 1_555 no C(9) C(21) H(25) 97.8(1) 1_555 1_555 1_555 no C(10) C(21) C(19) 24.56(9) 1_555 1_555 1_555 yes C(10) C(21) C(20) 80.8(2) 1_555 1_555 1_555 yes C(10) C(21) C(22) 94.3(2) 1_555 1_555 1_555 yes C(10) C(21) C(23) 90.7(2) 1_555 1_555 1_555 yes C(10) C(21) C(27) 97.8(2) 1_555 1_555 1_555 yes C(10) C(21) C(28) 99.2(1) 1_555 1_555 1_555 yes C(10) C(21) C(29) 99.0(2) 1_555 1_555 1_555 yes C(10) C(21) C(33) 92.0(2) 1_555 1_555 1_555 yes C(10) C(21) C(34) 96.9(2) 1_555 1_555 1_555 yes C(10) C(21) H(5) 168.2(1) 1_555 1_555 1_556 no C(10) C(21) H(6) 145.4(1) 1_555 1_555 1_556 no C(10) C(21) H(16) 36.74(8) 1_555 1_555 1_555 no C(10) C(21) H(17) 86.7(1) 1_555 1_555 1_555 no C(10) C(21) H(25) 89.0(1) 1_555 1_555 1_555 no C(19) C(21) C(20) 77.4(2) 1_555 1_555 1_555 yes C(19) C(21) C(22) 117.4(2) 1_555 1_555 1_555 yes C(19) C(21) C(23) 114.9(2) 1_555 1_555 1_555 yes C(19) C(21) C(27) 112.8(2) 1_555 1_555 1_555 yes C(19) C(21) C(28) 102.5(1) 1_555 1_555 1_555 yes C(19) C(21) C(29) 89.9(2) 1_555 1_555 1_555 yes C(19) C(21) C(33) 67.8(1) 1_555 1_555 1_555 yes C(19) C(21) C(34) 77.6(2) 1_555 1_555 1_555 yes C(19) C(21) H(5) 156.2(1) 1_555 1_555 1_556 no C(19) C(21) H(6) 121.3(1) 1_555 1_555 1_556 no C(19) C(21) H(16) 16.50(7) 1_555 1_555 1_555 no C(19) C(21) H(17) 107.9(1) 1_555 1_555 1_555 no C(19) C(21) H(25) 64.9(1) 1_555 1_555 1_555 no C(20) C(21) C(22) 119.4(3) 1_555 1_555 1_555 yes C(20) C(21) C(23) 91.1(2) 1_555 1_555 1_555 yes C(20) C(21) C(27) 150.6(3) 1_555 1_555 1_555 yes C(20) C(21) C(28) 179.9(3) 1_555 1_555 1_555 yes C(20) C(21) C(29) 149.8(3) 1_555 1_555 1_555 yes C(20) C(21) C(33) 90.0(2) 1_555 1_555 1_555 yes C(20) C(21) C(34) 118.9(4) 1_555 1_555 1_555 yes C(20) C(21) H(5) 111.0(2) 1_555 1_555 1_556 no C(20) C(21) H(6) 85.4(2) 1_555 1_555 1_556 no C(20) C(21) H(16) 63.6(2) 1_555 1_555 1_555 no C(20) C(21) H(17) 69.7(2) 1_555 1_555 1_555 no C(20) C(21) H(25) 69.0(2) 1_555 1_555 1_555 no C(22) C(21) C(23) 28.3(2) 1_555 1_555 1_555 yes C(22) C(21) C(27) 31.2(2) 1_555 1_555 1_555 yes C(22) C(21) C(28) 60.8(2) 1_555 1_555 1_555 yes C(22) C(21) C(29) 90.8(3) 1_555 1_555 1_555 yes C(22) C(21) C(33) 150.6(3) 1_555 1_555 1_555 yes C(22) C(21) C(34) 121.7(4) 1_555 1_555 1_555 yes C(22) C(21) H(5) 78.8(2) 1_555 1_555 1_556 no C(22) C(21) H(6) 119.9(2) 1_555 1_555 1_556 no C(22) C(21) H(16) 131.0(2) 1_555 1_555 1_555 no C(22) C(21) H(17) 49.7(2) 1_555 1_555 1_555 no C(22) C(21) H(25) 171.4(3) 1_555 1_555 1_555 no C(23) C(21) C(27) 59.6(2) 1_555 1_555 1_555 yes C(23) C(21) C(28) 89.1(2) 1_555 1_555 1_555 yes C(23) C(21) C(29) 119.1(2) 1_555 1_555 1_555 yes C(23) C(21) C(33) 177.3(2) 1_555 1_555 1_555 yes C(23) C(21) C(34) 149.9(3) 1_555 1_555 1_555 yes C(23) C(21) H(5) 87.8(2) 1_555 1_555 1_556 no C(23) C(21) H(6) 121.2(2) 1_555 1_555 1_556 no C(23) C(21) H(16) 121.3(2) 1_555 1_555 1_555 no C(23) C(21) H(17) 21.4(1) 1_555 1_555 1_555 no C(23) C(21) H(25) 159.8(2) 1_555 1_555 1_555 no C(27) C(21) C(28) 29.5(1) 1_555 1_555 1_555 yes C(27) C(21) C(29) 59.5(2) 1_555 1_555 1_555 yes C(27) C(21) C(33) 119.4(2) 1_555 1_555 1_555 yes C(27) C(21) C(34) 90.5(3) 1_555 1_555 1_555 yes C(27) C(21) H(5) 71.3(1) 1_555 1_555 1_556 no C(27) C(21) H(6) 109.3(2) 1_555 1_555 1_556 no C(27) C(21) H(16) 129.2(1) 1_555 1_555 1_555 no C(27) C(21) H(17) 81.0(2) 1_555 1_555 1_555 no C(27) C(21) H(25) 140.4(2) 1_555 1_555 1_555 no C(28) C(21) C(29) 30.0(1) 1_555 1_555 1_555 yes C(28) C(21) C(33) 89.9(2) 1_555 1_555 1_555 yes C(28) C(21) C(34) 61.0(2) 1_555 1_555 1_555 yes C(28) C(21) H(5) 69.0(1) 1_555 1_555 1_556 no C(28) C(21) H(6) 94.5(1) 1_555 1_555 1_556 no C(28) C(21) H(16) 116.3(1) 1_555 1_555 1_555 no C(28) C(21) H(17) 110.5(2) 1_555 1_555 1_555 no C(28) C(21) H(25) 110.9(2) 1_555 1_555 1_555 no C(29) C(21) C(33) 59.9(2) 1_555 1_555 1_555 yes C(29) C(21) C(34) 30.9(2) 1_555 1_555 1_555 yes C(29) C(21) H(5) 71.7(1) 1_555 1_555 1_556 no C(29) C(21) H(6) 77.9(1) 1_555 1_555 1_556 no C(29) C(21) H(16) 98.3(2) 1_555 1_555 1_555 no C(29) C(21) H(17) 140.5(2) 1_555 1_555 1_555 no C(29) C(21) H(25) 80.9(2) 1_555 1_555 1_555 no C(33) C(21) C(34) 28.9(2) 1_555 1_555 1_555 yes C(33) C(21) H(5) 89.5(1) 1_555 1_555 1_556 no C(33) C(21) H(6) 56.4(1) 1_555 1_555 1_556 no C(33) C(21) H(16) 61.3(1) 1_555 1_555 1_555 no C(33) C(21) H(17) 159.5(2) 1_555 1_555 1_555 no C(33) C(21) H(25) 21.0(1) 1_555 1_555 1_555 no C(34) C(21) H(5) 78.9(2) 1_555 1_555 1_556 no C(34) C(21) H(6) 62.8(2) 1_555 1_555 1_556 no C(34) C(21) H(16) 78.7(2) 1_555 1_555 1_555 no C(34) C(21) H(17) 171.1(3) 1_555 1_555 1_555 no C(34) C(21) H(25) 49.9(2) 1_555 1_555 1_555 no H(5) C(21) H(6) 41.42(4) 1_556 1_555 1_556 no H(5) C(21) H(16) 149.5(1) 1_556 1_555 1_555 no H(5) C(21) H(17) 96.0(1) 1_556 1_555 1_555 no H(5) C(21) H(25) 96.5(1) 1_556 1_555 1_555 no H(6) C(21) H(16) 109.03(10) 1_556 1_555 1_555 no H(6) C(21) H(17) 117.8(1) 1_556 1_555 1_555 no H(6) C(21) H(25) 56.50(6) 1_556 1_555 1_555 no H(16) C(21) H(17) 108.5(1) 1_555 1_555 1_555 no H(16) C(21) H(25) 53.04(7) 1_555 1_555 1_555 no H(17) C(21) H(25) 138.5(1) 1_555 1_555 1_555 no O(2) C(22) N(1) 40.25(8) 1_555 1_555 1_555 yes O(2) C(22) C(9) 65.5(1) 1_555 1_555 1_555 yes O(2) C(22) C(10) 77.2(1) 1_555 1_555 1_555 yes O(2) C(22) C(12) 117.1(1) 1_555 1_555 1_555 yes O(2) C(22) C(20) 16.6(1) 1_555 1_555 1_555 yes O(2) C(22) C(21) 34.4(2) 1_555 1_555 1_555 yes O(2) C(22) C(23) 92.4(3) 1_555 1_555 1_555 yes O(2) C(22) C(24) 120.6(2) 1_555 1_555 1_555 yes O(2) C(22) C(25) 148.6(2) 1_555 1_555 1_555 yes O(2) C(22) C(26) 164.4(2) 1_555 1_555 1_555 yes O(2) C(22) C(27) 145.0(3) 1_555 1_555 1_555 yes O(2) C(22) C(28) 118.1(2) 1_555 1_555 1_555 yes O(2) C(22) C(29) 89.7(1) 1_555 1_555 1_555 yes O(2) C(22) C(34) 60.7(1) 1_555 1_555 1_555 yes O(2) C(22) H(5) 71.14(8) 1_555 1_555 1_556 no O(2) C(22) H(10) 114.1(1) 1_555 1_555 1_555 no O(2) C(22) H(17) 70.5(1) 1_555 1_555 1_555 no O(2) C(22) H(18) 111.6(1) 1_555 1_555 1_555 no O(2) C(22) H(20) 162.5(1) 1_555 1_555 1_555 no O(2) C(22) H(21) 125.2(1) 1_555 1_555 1_555 no N(1) C(22) C(9) 25.82(8) 1_555 1_555 1_555 yes N(1) C(22) C(10) 45.28(9) 1_555 1_555 1_555 yes N(1) C(22) C(12) 78.1(1) 1_555 1_555 1_555 yes N(1) C(22) C(20) 25.37(10) 1_555 1_555 1_555 yes N(1) C(22) C(21) 50.0(2) 1_555 1_555 1_555 yes N(1) C(22) C(23) 78.2(3) 1_555 1_555 1_555 yes N(1) C(22) C(24) 105.1(2) 1_555 1_555 1_555 yes N(1) C(22) C(25) 131.9(2) 1_555 1_555 1_555 yes N(1) C(22) C(26) 153.8(2) 1_555 1_555 1_555 yes N(1) C(22) C(27) 154.3(3) 1_555 1_555 1_555 yes N(1) C(22) C(28) 131.8(2) 1_555 1_555 1_555 yes N(1) C(22) C(29) 105.2(2) 1_555 1_555 1_555 yes N(1) C(22) C(34) 77.1(1) 1_555 1_555 1_555 yes N(1) C(22) H(5) 111.4(1) 1_555 1_555 1_556 no N(1) C(22) H(10) 73.9(1) 1_555 1_555 1_555 no N(1) C(22) H(17) 56.4(1) 1_555 1_555 1_555 no N(1) C(22) H(18) 95.6(1) 1_555 1_555 1_555 no N(1) C(22) H(20) 157.2(1) 1_555 1_555 1_555 no N(1) C(22) H(21) 138.5(1) 1_555 1_555 1_555 no C(9) C(22) C(10) 26.31(9) 1_555 1_555 1_555 yes C(9) C(22) C(12) 52.3(1) 1_555 1_555 1_555 yes C(9) C(22) C(20) 49.5(1) 1_555 1_555 1_555 yes C(9) C(22) C(21) 64.8(2) 1_555 1_555 1_555 yes C(9) C(22) C(23) 78.0(3) 1_555 1_555 1_555 yes C(9) C(22) C(24) 97.2(2) 1_555 1_555 1_555 yes C(9) C(22) C(25) 115.9(2) 1_555 1_555 1_555 yes C(9) C(22) C(26) 129.6(2) 1_555 1_555 1_555 yes C(9) C(22) C(27) 133.1(3) 1_555 1_555 1_555 yes C(9) C(22) C(28) 122.8(2) 1_555 1_555 1_555 yes C(9) C(22) C(29) 105.4(2) 1_555 1_555 1_555 yes C(9) C(22) C(34) 85.0(2) 1_555 1_555 1_555 yes C(9) C(22) H(5) 136.0(1) 1_555 1_555 1_556 no C(9) C(22) H(10) 49.42(9) 1_555 1_555 1_555 no C(9) C(22) H(17) 62.4(1) 1_555 1_555 1_555 no C(9) C(22) H(18) 89.8(1) 1_555 1_555 1_555 no C(9) C(22) H(20) 131.6(1) 1_555 1_555 1_555 no C(9) C(22) H(21) 126.6(1) 1_555 1_555 1_555 no C(10) C(22) C(12) 43.08(10) 1_555 1_555 1_555 yes C(10) C(22) C(20) 60.9(1) 1_555 1_555 1_555 yes C(10) C(22) C(21) 60.4(2) 1_555 1_555 1_555 yes C(10) C(22) C(23) 100.9(3) 1_555 1_555 1_555 yes C(10) C(22) C(24) 112.4(2) 1_555 1_555 1_555 yes C(10) C(22) C(25) 118.7(2) 1_555 1_555 1_555 yes C(10) C(22) C(26) 118.2(2) 1_555 1_555 1_555 yes C(10) C(22) C(27) 109.7(2) 1_555 1_555 1_555 yes C(10) C(22) C(28) 96.5(2) 1_555 1_555 1_555 yes C(10) C(22) C(29) 82.3(1) 1_555 1_555 1_555 yes C(10) C(22) C(34) 69.4(1) 1_555 1_555 1_555 yes C(10) C(22) H(5) 134.9(1) 1_555 1_555 1_556 no C(10) C(22) H(10) 49.73(8) 1_555 1_555 1_555 no C(10) C(22) H(17) 88.2(1) 1_555 1_555 1_555 no C(10) C(22) H(18) 107.8(1) 1_555 1_555 1_555 no C(10) C(22) H(20) 116.7(1) 1_555 1_555 1_555 no C(10) C(22) H(21) 100.4(1) 1_555 1_555 1_555 no C(12) C(22) C(20) 100.6(2) 1_555 1_555 1_555 yes C(12) C(22) C(21) 102.9(2) 1_555 1_555 1_555 yes C(12) C(22) C(23) 83.7(2) 1_555 1_555 1_555 yes C(12) C(22) C(24) 78.2(2) 1_555 1_555 1_555 yes C(12) C(22) C(25) 75.9(1) 1_555 1_555 1_555 yes C(12) C(22) C(26) 78.4(2) 1_555 1_555 1_555 yes C(12) C(22) C(27) 84.4(2) 1_555 1_555 1_555 yes C(12) C(22) C(28) 90.9(2) 1_555 1_555 1_555 yes C(12) C(22) C(29) 97.9(1) 1_555 1_555 1_555 yes C(12) C(22) C(34) 102.8(2) 1_555 1_555 1_555 yes C(12) C(22) H(5) 163.1(1) 1_555 1_555 1_556 no C(12) C(22) H(10) 16.10(6) 1_555 1_555 1_555 no C(12) C(22) H(17) 87.2(1) 1_555 1_555 1_555 no C(12) C(22) H(18) 78.4(1) 1_555 1_555 1_555 no C(12) C(22) H(20) 79.5(1) 1_555 1_555 1_555 no C(12) C(22) H(21) 89.3(1) 1_555 1_555 1_555 no C(20) C(22) C(21) 31.4(2) 1_555 1_555 1_555 yes C(20) C(22) C(23) 92.1(3) 1_555 1_555 1_555 yes C(20) C(22) C(24) 121.4(2) 1_555 1_555 1_555 yes C(20) C(22) C(25) 151.4(2) 1_555 1_555 1_555 yes C(20) C(22) C(26) 179.1(2) 1_555 1_555 1_555 yes C(20) C(22) C(27) 149.3(3) 1_555 1_555 1_555 yes C(20) C(22) C(28) 120.1(2) 1_555 1_555 1_555 yes C(20) C(22) C(29) 90.7(2) 1_555 1_555 1_555 yes C(20) C(22) C(34) 60.5(2) 1_555 1_555 1_555 yes C(20) C(22) H(5) 86.6(1) 1_555 1_555 1_556 no C(20) C(22) H(10) 98.7(2) 1_555 1_555 1_555 no C(20) C(22) H(17) 69.0(1) 1_555 1_555 1_555 no C(20) C(22) H(18) 111.6(2) 1_555 1_555 1_555 no C(20) C(22) H(20) 172.7(2) 1_555 1_555 1_555 no C(20) C(22) H(21) 127.8(2) 1_555 1_555 1_555 no C(21) C(22) C(23) 123.5(4) 1_555 1_555 1_555 yes C(21) C(22) C(24) 152.7(3) 1_555 1_555 1_555 yes C(21) C(22) C(25) 177.0(3) 1_555 1_555 1_555 yes C(21) C(22) C(26) 148.8(3) 1_555 1_555 1_555 yes C(21) C(22) C(27) 117.9(4) 1_555 1_555 1_555 yes C(21) C(22) C(28) 88.8(3) 1_555 1_555 1_555 yes C(21) C(22) C(29) 59.3(2) 1_555 1_555 1_555 yes C(21) C(22) C(34) 29.1(2) 1_555 1_555 1_555 yes C(21) C(22) H(5) 75.5(2) 1_555 1_555 1_556 no C(21) C(22) H(10) 109.6(2) 1_555 1_555 1_555 no C(21) C(22) H(17) 100.4(3) 1_555 1_555 1_555 no C(21) C(22) H(18) 143.0(3) 1_555 1_555 1_555 no C(21) C(22) H(20) 141.3(3) 1_555 1_555 1_555 no C(21) C(22) H(21) 96.4(2) 1_555 1_555 1_555 no C(23) C(22) C(24) 29.3(2) 1_555 1_555 1_555 yes C(23) C(22) C(25) 59.3(3) 1_555 1_555 1_555 yes C(23) C(22) C(26) 87.7(3) 1_555 1_555 1_555 yes C(23) C(22) C(27) 118.6(4) 1_555 1_555 1_555 yes C(23) C(22) C(28) 147.7(3) 1_555 1_555 1_555 yes C(23) C(22) C(29) 176.5(3) 1_555 1_555 1_555 yes C(23) C(22) C(34) 152.5(3) 1_555 1_555 1_555 yes C(23) C(22) H(5) 111.5(3) 1_555 1_555 1_556 no C(23) C(22) H(10) 67.7(2) 1_555 1_555 1_555 no C(23) C(22) H(17) 23.2(2) 1_555 1_555 1_555 no C(23) C(22) H(18) 19.6(2) 1_555 1_555 1_555 no C(23) C(22) H(20) 95.2(3) 1_555 1_555 1_555 no C(23) C(22) H(21) 140.1(3) 1_555 1_555 1_555 no C(24) C(22) C(25) 30.1(2) 1_555 1_555 1_555 yes C(24) C(22) C(26) 58.5(2) 1_555 1_555 1_555 yes C(24) C(22) C(27) 89.3(3) 1_555 1_555 1_555 yes C(24) C(22) C(28) 118.5(2) 1_555 1_555 1_555 yes C(24) C(22) C(29) 147.9(2) 1_555 1_555 1_555 yes C(24) C(22) C(34) 177.8(3) 1_555 1_555 1_555 yes C(24) C(22) H(5) 111.1(2) 1_555 1_555 1_556 no C(24) C(22) H(10) 65.4(1) 1_555 1_555 1_555 no C(24) C(22) H(17) 52.4(2) 1_555 1_555 1_555 no C(24) C(22) H(18) 9.8(1) 1_555 1_555 1_555 no C(24) C(22) H(20) 65.9(2) 1_555 1_555 1_555 no C(24) C(22) H(21) 110.9(2) 1_555 1_555 1_555 no C(25) C(22) C(26) 28.4(1) 1_555 1_555 1_555 yes C(25) C(22) C(27) 59.3(3) 1_555 1_555 1_555 yes C(25) C(22) C(28) 88.4(2) 1_555 1_555 1_555 yes C(25) C(22) C(29) 117.9(2) 1_555 1_555 1_555 yes C(25) C(22) C(34) 148.2(2) 1_555 1_555 1_555 yes C(25) C(22) H(5) 104.8(2) 1_555 1_555 1_556 no C(25) C(22) H(10) 70.0(1) 1_555 1_555 1_555 no C(25) C(22) H(17) 82.5(2) 1_555 1_555 1_555 no C(25) C(22) H(18) 39.8(1) 1_555 1_555 1_555 no C(25) C(22) H(20) 35.9(1) 1_555 1_555 1_555 no C(25) C(22) H(21) 80.8(2) 1_555 1_555 1_555 no C(26) C(22) C(27) 30.9(2) 1_555 1_555 1_555 yes C(26) C(22) C(28) 60.0(2) 1_555 1_555 1_555 yes C(26) C(22) C(29) 89.5(2) 1_555 1_555 1_555 yes C(26) C(22) C(34) 119.7(2) 1_555 1_555 1_555 yes C(26) C(22) H(5) 94.3(2) 1_555 1_555 1_556 no C(26) C(22) H(10) 80.4(1) 1_555 1_555 1_555 no C(26) C(22) H(17) 110.9(2) 1_555 1_555 1_555 no C(26) C(22) H(18) 68.2(2) 1_555 1_555 1_555 no C(26) C(22) H(20) 7.4(1) 1_555 1_555 1_555 no C(26) C(22) H(21) 52.4(2) 1_555 1_555 1_555 no C(27) C(22) C(28) 29.2(2) 1_555 1_555 1_555 yes C(27) C(22) C(29) 58.6(2) 1_555 1_555 1_555 yes C(27) C(22) C(34) 88.9(3) 1_555 1_555 1_555 yes C(27) C(22) H(5) 81.8(2) 1_555 1_555 1_556 no C(27) C(22) H(10) 93.9(2) 1_555 1_555 1_555 no C(27) C(22) H(17) 141.7(3) 1_555 1_555 1_555 no C(27) C(22) H(18) 99.1(3) 1_555 1_555 1_555 no C(27) C(22) H(20) 23.4(2) 1_555 1_555 1_555 no C(27) C(22) H(21) 21.5(2) 1_555 1_555 1_555 no C(28) C(22) C(29) 29.5(1) 1_555 1_555 1_555 yes C(28) C(22) C(34) 59.7(2) 1_555 1_555 1_555 yes C(28) C(22) H(5) 72.3(1) 1_555 1_555 1_556 no C(28) C(22) H(10) 105.4(1) 1_555 1_555 1_555 no C(28) C(22) H(17) 170.9(2) 1_555 1_555 1_555 no C(28) C(22) H(18) 128.3(2) 1_555 1_555 1_555 no C(28) C(22) H(20) 52.6(1) 1_555 1_555 1_555 no C(28) C(22) H(21) 7.6(1) 1_555 1_555 1_555 no C(29) C(22) C(34) 30.2(1) 1_555 1_555 1_555 yes C(29) C(22) H(5) 66.6(1) 1_555 1_555 1_556 no C(29) C(22) H(10) 113.9(1) 1_555 1_555 1_555 no C(29) C(22) H(17) 159.6(2) 1_555 1_555 1_555 no C(29) C(22) H(18) 157.7(2) 1_555 1_555 1_555 no C(29) C(22) H(20) 82.0(1) 1_555 1_555 1_555 no C(29) C(22) H(21) 37.1(1) 1_555 1_555 1_555 no C(34) C(22) H(5) 67.4(1) 1_555 1_555 1_556 no C(34) C(22) H(10) 116.0(2) 1_555 1_555 1_555 no C(34) C(22) H(17) 129.4(2) 1_555 1_555 1_555 no C(34) C(22) H(18) 172.0(2) 1_555 1_555 1_555 no C(34) C(22) H(20) 112.3(2) 1_555 1_555 1_555 no C(34) C(22) H(21) 67.3(1) 1_555 1_555 1_555 no H(5) C(22) H(10) 174.6(1) 1_556 1_555 1_555 no H(5) C(22) H(17) 109.6(1) 1_556 1_555 1_555 no H(5) C(22) H(18) 113.3(1) 1_556 1_555 1_555 no H(5) C(22) H(20) 91.4(1) 1_556 1_555 1_555 no H(5) C(22) H(21) 74.32(9) 1_556 1_555 1_555 no H(10) C(22) H(17) 71.8(1) 1_555 1_555 1_555 no H(10) C(22) H(18) 63.98(8) 1_555 1_555 1_555 no H(10) C(22) H(20) 83.40(8) 1_555 1_555 1_555 no H(10) C(22) H(21) 102.78(9) 1_555 1_555 1_555 no H(17) C(22) H(18) 42.64(7) 1_555 1_555 1_555 no H(17) C(22) H(20) 118.3(1) 1_555 1_555 1_555 no H(17) C(22) H(21) 163.2(2) 1_555 1_555 1_555 no H(18) C(22) H(20) 75.68(8) 1_555 1_555 1_555 no H(18) C(22) H(21) 120.6(1) 1_555 1_555 1_555 no H(20) C(22) H(21) 44.93(5) 1_555 1_555 1_555 no N(1) C(23) C(9) 25.61(8) 1_555 1_555 1_555 yes N(1) C(23) C(20) 25.81(9) 1_555 1_555 1_555 yes N(1) C(23) C(21) 50.2(1) 1_555 1_555 1_555 yes N(1) C(23) C(22) 75.8(3) 1_555 1_555 1_555 yes N(1) C(23) C(24) 153.0(4) 1_555 1_555 1_555 yes N(1) C(23) C(25) 152.9(2) 1_555 1_555 1_555 yes N(1) C(23) C(26) 132.3(2) 1_555 1_555 1_555 yes N(1) C(23) C(27) 104.7(2) 1_555 1_555 1_555 yes N(1) C(23) H(2) 48.64(8) 1_555 1_555 1_555 no N(1) C(23) H(3) 79.38(10) 1_555 1_555 2_445 no N(1) C(23) H(9) 112.2(1) 1_555 1_555 2_445 no N(1) C(23) H(10) 76.6(1) 1_555 1_555 1_555 no N(1) C(23) H(17) 51.0(2) 1_555 1_555 1_555 no N(1) C(23) H(18) 132.4(2) 1_555 1_555 1_555 no N(1) C(23) H(19) 158.6(1) 1_555 1_555 1_555 no C(9) C(23) C(20) 47.0(1) 1_555 1_555 1_555 yes C(9) C(23) C(21) 59.2(1) 1_555 1_555 1_555 yes C(9) C(23) C(22) 76.3(3) 1_555 1_555 1_555 yes C(9) C(23) C(24) 131.1(3) 1_555 1_555 1_555 yes C(9) C(23) C(25) 128.8(2) 1_555 1_555 1_555 yes C(9) C(23) C(26) 116.9(2) 1_555 1_555 1_555 yes C(9) C(23) C(27) 97.8(2) 1_555 1_555 1_555 yes C(9) C(23) H(2) 62.6(1) 1_555 1_555 1_555 no C(9) C(23) H(3) 104.7(1) 1_555 1_555 2_445 no C(9) C(23) H(9) 130.3(1) 1_555 1_555 2_445 no C(9) C(23) H(10) 50.97(9) 1_555 1_555 1_555 no C(9) C(23) H(17) 63.8(2) 1_555 1_555 1_555 no C(9) C(23) H(18) 120.6(2) 1_555 1_555 1_555 no C(9) C(23) H(19) 133.1(1) 1_555 1_555 1_555 no C(20) C(23) C(21) 30.8(1) 1_555 1_555 1_555 yes C(20) C(23) C(22) 59.0(2) 1_555 1_555 1_555 yes C(20) C(23) C(24) 177.8(3) 1_555 1_555 1_555 yes C(20) C(23) C(25) 149.1(2) 1_555 1_555 1_555 yes C(20) C(23) C(26) 120.6(2) 1_555 1_555 1_555 yes C(20) C(23) C(27) 89.8(2) 1_555 1_555 1_555 yes C(20) C(23) H(2) 61.7(1) 1_555 1_555 1_555 no C(20) C(23) H(3) 65.4(1) 1_555 1_555 2_445 no C(20) C(23) H(9) 108.3(1) 1_555 1_555 2_445 no C(20) C(23) H(10) 95.1(1) 1_555 1_555 1_555 no C(20) C(23) H(17) 64.7(2) 1_555 1_555 1_555 no C(20) C(23) H(18) 153.8(2) 1_555 1_555 1_555 no C(20) C(23) H(19) 158.9(2) 1_555 1_555 1_555 no C(21) C(23) C(22) 28.2(2) 1_555 1_555 1_555 yes C(21) C(23) C(24) 148.3(4) 1_555 1_555 1_555 yes C(21) C(23) C(25) 118.4(2) 1_555 1_555 1_555 yes C(21) C(23) C(26) 89.8(2) 1_555 1_555 1_555 yes C(21) C(23) C(27) 59.0(2) 1_555 1_555 1_555 yes C(21) C(23) H(2) 92.5(1) 1_555 1_555 1_555 no C(21) C(23) H(3) 80.7(1) 1_555 1_555 2_445 no C(21) C(23) H(9) 125.6(2) 1_555 1_555 2_445 no C(21) C(23) H(10) 90.6(1) 1_555 1_555 1_555 no C(21) C(23) H(17) 95.5(3) 1_555 1_555 1_555 no C(21) C(23) H(18) 174.2(2) 1_555 1_555 1_555 no C(21) C(23) H(19) 128.0(2) 1_555 1_555 1_555 no C(22) C(23) C(24) 120.2(4) 1_555 1_555 1_555 yes C(22) C(23) C(25) 90.2(3) 1_555 1_555 1_555 yes C(22) C(23) C(26) 61.6(3) 1_555 1_555 1_555 yes C(22) C(23) C(27) 30.8(2) 1_555 1_555 1_555 yes C(22) C(23) H(2) 120.6(3) 1_555 1_555 1_555 no C(22) C(23) H(3) 96.9(2) 1_555 1_555 2_445 no C(22) C(23) H(9) 133.9(3) 1_555 1_555 2_445 no C(22) C(23) H(10) 85.7(2) 1_555 1_555 1_555 no C(22) C(23) H(17) 123.6(4) 1_555 1_555 1_555 no C(22) C(23) H(18) 146.8(3) 1_555 1_555 1_555 no C(22) C(23) H(19) 99.9(3) 1_555 1_555 1_555 no C(24) C(23) C(25) 29.9(3) 1_555 1_555 1_555 yes C(24) C(23) C(26) 58.6(3) 1_555 1_555 1_555 yes C(24) C(23) C(27) 89.4(3) 1_555 1_555 1_555 yes C(24) C(23) H(2) 119.1(3) 1_555 1_555 1_555 no C(24) C(23) H(3) 116.8(3) 1_555 1_555 2_445 no C(24) C(23) H(9) 73.8(2) 1_555 1_555 2_445 no C(24) C(23) H(10) 82.8(3) 1_555 1_555 1_555 no C(24) C(23) H(17) 116.1(4) 1_555 1_555 1_555 no C(24) C(23) H(18) 26.8(2) 1_555 1_555 1_555 no C(24) C(23) H(19) 20.4(3) 1_555 1_555 1_555 no C(25) C(23) C(26) 28.7(1) 1_555 1_555 1_555 yes C(25) C(23) C(27) 59.5(2) 1_555 1_555 1_555 yes C(25) C(23) H(2) 148.9(2) 1_555 1_555 1_555 no C(25) C(23) H(3) 126.0(2) 1_555 1_555 2_445 no C(25) C(23) H(9) 94.3(2) 1_555 1_555 2_445 no C(25) C(23) H(10) 79.3(2) 1_555 1_555 1_555 no C(25) C(23) H(17) 145.9(4) 1_555 1_555 1_555 no C(25) C(23) H(18) 56.7(2) 1_555 1_555 1_555 no C(25) C(23) H(19) 9.9(1) 1_555 1_555 1_555 no C(26) C(23) C(27) 30.8(1) 1_555 1_555 1_555 yes C(26) C(23) H(2) 176.8(2) 1_555 1_555 1_555 no C(26) C(23) H(3) 124.0(2) 1_555 1_555 2_445 no C(26) C(23) H(9) 112.6(2) 1_555 1_555 2_445 no C(26) C(23) H(10) 79.6(1) 1_555 1_555 1_555 no C(26) C(23) H(17) 173.9(3) 1_555 1_555 1_555 no C(26) C(23) H(18) 85.3(2) 1_555 1_555 1_555 no C(26) C(23) H(19) 38.3(1) 1_555 1_555 1_555 no C(27) C(23) H(2) 151.4(2) 1_555 1_555 1_555 no C(27) C(23) H(3) 112.7(2) 1_555 1_555 2_445 no C(27) C(23) H(9) 128.2(2) 1_555 1_555 2_445 no C(27) C(23) H(10) 82.2(1) 1_555 1_555 1_555 no C(27) C(23) H(17) 154.4(3) 1_555 1_555 1_555 no C(27) C(23) H(18) 116.1(2) 1_555 1_555 1_555 no C(27) C(23) H(19) 69.1(1) 1_555 1_555 1_555 no H(2) C(23) H(3) 58.68(6) 1_555 1_555 2_445 no H(2) C(23) H(9) 67.76(7) 1_555 1_555 2_445 no H(2) C(23) H(10) 98.0(1) 1_555 1_555 1_555 no H(2) C(23) H(17) 3.1(2) 1_555 1_555 1_555 no H(2) C(23) H(18) 92.3(1) 1_555 1_555 1_555 no H(2) C(23) H(19) 139.5(1) 1_555 1_555 1_555 no H(3) C(23) H(9) 45.40(5) 2_445 1_555 2_445 no H(3) C(23) H(10) 154.4(2) 2_445 1_555 1_555 no H(3) C(23) H(17) 60.1(2) 2_445 1_555 1_555 no H(3) C(23) H(18) 104.7(1) 2_445 1_555 1_555 no H(3) C(23) H(19) 122.0(1) 2_445 1_555 1_555 no H(9) C(23) H(10) 140.1(1) 2_445 1_555 1_555 no H(9) C(23) H(17) 66.5(2) 2_445 1_555 1_555 no H(9) C(23) H(18) 59.47(10) 2_445 1_555 1_555 no H(9) C(23) H(19) 86.12(10) 2_445 1_555 1_555 no H(10) C(23) H(17) 97.2(3) 1_555 1_555 1_555 no H(10) C(23) H(18) 85.4(1) 1_555 1_555 1_555 no H(10) C(23) H(19) 82.24(9) 1_555 1_555 1_555 no H(17) C(23) H(18) 89.3(3) 1_555 1_555 1_555 no H(17) C(23) H(19) 136.5(3) 1_555 1_555 1_555 no H(18) C(23) H(19) 47.18(9) 1_555 1_555 1_555 no C(22) C(24) C(23) 30.6(2) 1_555 1_555 1_555 yes C(22) C(24) C(25) 90.5(3) 1_555 1_555 1_555 yes C(22) C(24) C(26) 61.5(2) 1_555 1_555 1_555 yes C(22) C(24) C(27) 30.8(1) 1_555 1_555 1_555 yes C(22) C(24) H(8) 134.6(2) 1_555 1_555 2_445 no C(22) C(24) H(9) 103.2(2) 1_555 1_555 2_445 no C(22) C(24) H(10) 69.2(1) 1_555 1_555 1_555 no C(22) C(24) H(13) 108.4(2) 1_555 1_555 3_545 no C(22) C(24) H(17) 57.4(1) 1_555 1_555 1_555 no C(22) C(24) H(18) 146.3(4) 1_555 1_555 1_555 no C(22) C(24) H(19) 116.5(2) 1_555 1_555 1_555 no C(22) C(24) H(20) 70.8(2) 1_555 1_555 1_555 no C(23) C(24) C(25) 121.1(4) 1_555 1_555 1_555 yes C(23) C(24) C(26) 92.1(3) 1_555 1_555 1_555 yes C(23) C(24) C(27) 61.4(3) 1_555 1_555 1_555 yes C(23) C(24) H(8) 105.1(3) 1_555 1_555 2_445 no C(23) C(24) H(9) 82.8(3) 1_555 1_555 2_445 no C(23) C(24) H(10) 71.1(3) 1_555 1_555 1_555 no C(23) C(24) H(13) 117.9(3) 1_555 1_555 3_545 no C(23) C(24) H(17) 26.8(2) 1_555 1_555 1_555 no C(23) C(24) H(18) 115.9(5) 1_555 1_555 1_555 no C(23) C(24) H(19) 147.0(4) 1_555 1_555 1_555 no C(23) C(24) H(20) 101.3(3) 1_555 1_555 1_555 no C(25) C(24) C(26) 29.0(2) 1_555 1_555 1_555 yes C(25) C(24) C(27) 59.8(3) 1_555 1_555 1_555 yes C(25) C(24) H(8) 131.8(3) 1_555 1_555 2_445 no C(25) C(24) H(9) 128.8(3) 1_555 1_555 2_445 no C(25) C(24) H(10) 92.5(3) 1_555 1_555 1_555 no C(25) C(24) H(13) 66.9(3) 1_555 1_555 3_545 no C(25) C(24) H(17) 147.9(4) 1_555 1_555 1_555 no C(25) C(24) H(18) 122.8(5) 1_555 1_555 1_555 no C(25) C(24) H(19) 26.2(2) 1_555 1_555 1_555 no C(25) C(24) H(20) 19.8(2) 1_555 1_555 1_555 no C(26) C(24) C(27) 30.8(1) 1_555 1_555 1_555 yes C(26) C(24) H(8) 157.1(2) 1_555 1_555 2_445 no C(26) C(24) H(9) 130.3(2) 1_555 1_555 2_445 no C(26) C(24) H(10) 83.4(2) 1_555 1_555 1_555 no C(26) C(24) H(13) 77.9(2) 1_555 1_555 3_545 no C(26) C(24) H(17) 118.9(2) 1_555 1_555 1_555 no C(26) C(24) H(18) 151.8(4) 1_555 1_555 1_555 no C(26) C(24) H(19) 55.0(2) 1_555 1_555 1_555 no C(26) C(24) H(20) 9.2(1) 1_555 1_555 1_555 no C(27) C(24) H(8) 160.5(2) 1_555 1_555 2_445 no C(27) C(24) H(9) 120.2(2) 1_555 1_555 2_445 no C(27) C(24) H(10) 74.5(1) 1_555 1_555 1_555 no C(27) C(24) H(13) 93.2(2) 1_555 1_555 3_545 no C(27) C(24) H(17) 88.2(2) 1_555 1_555 1_555 no C(27) C(24) H(18) 175.8(4) 1_555 1_555 1_555 no C(27) C(24) H(19) 85.8(2) 1_555 1_555 1_555 no C(27) C(24) H(20) 40.0(1) 1_555 1_555 1_555 no H(8) C(24) H(9) 40.80(5) 2_445 1_555 2_445 no H(8) C(24) H(10) 116.2(2) 2_445 1_555 1_555 no H(8) C(24) H(13) 80.66(9) 2_445 1_555 3_545 no H(8) C(24) H(17) 79.6(1) 2_445 1_555 1_555 no H(8) C(24) H(18) 20.6(2) 2_445 1_555 1_555 no H(8) C(24) H(19) 105.9(1) 2_445 1_555 1_555 no H(8) C(24) H(20) 149.4(2) 2_445 1_555 1_555 no H(9) C(24) H(10) 138.6(2) 2_445 1_555 1_555 no H(9) C(24) H(13) 61.95(8) 2_445 1_555 3_545 no H(9) C(24) H(17) 67.5(1) 2_445 1_555 1_555 no H(9) C(24) H(18) 61.4(2) 2_445 1_555 1_555 no H(9) C(24) H(19) 114.7(2) 2_445 1_555 1_555 no H(9) C(24) H(20) 130.7(2) 2_445 1_555 1_555 no H(10) C(24) H(13) 159.3(2) 1_555 1_555 3_545 no H(10) C(24) H(17) 75.2(1) 1_555 1_555 1_555 no H(10) C(24) H(18) 101.7(3) 1_555 1_555 1_555 no H(10) C(24) H(19) 104.2(1) 1_555 1_555 1_555 no H(10) C(24) H(20) 86.6(1) 1_555 1_555 1_555 no H(13) C(24) H(17) 121.7(2) 3_545 1_555 1_555 no H(13) C(24) H(18) 91.0(3) 3_545 1_555 1_555 no H(13) C(24) H(19) 57.5(1) 3_545 1_555 1_555 no H(13) C(24) H(20) 73.6(1) 3_545 1_555 1_555 no H(17) C(24) H(18) 89.1(3) 1_555 1_555 1_555 no H(17) C(24) H(19) 173.8(3) 1_555 1_555 1_555 no H(17) C(24) H(20) 128.1(2) 1_555 1_555 1_555 no H(18) C(24) H(19) 97.1(3) 1_555 1_555 1_555 no H(18) C(24) H(20) 142.6(3) 1_555 1_555 1_555 no H(19) C(24) H(20) 45.81(10) 1_555 1_555 1_555 no O(1) C(25) C(22) 88.0(2) 1_556 1_555 1_555 yes O(1) C(25) C(23) 101.0(2) 1_556 1_555 1_555 yes O(1) C(25) C(24) 111.1(3) 1_556 1_555 1_555 yes O(1) C(25) C(26) 64.3(3) 1_556 1_555 1_555 yes O(1) C(25) C(27) 74.1(2) 1_556 1_555 1_555 yes O(1) C(25) H(10) 146.2(2) 1_556 1_555 1_555 no O(1) C(25) H(13) 40.96(7) 1_556 1_555 3_545 no O(1) C(25) H(14) 48.26(9) 1_556 1_555 3_545 no O(1) C(25) H(17) 105.9(1) 1_556 1_555 1_555 no O(1) C(25) H(18) 117.6(2) 1_556 1_555 1_555 no O(1) C(25) H(19) 86.8(3) 1_556 1_555 1_555 no O(1) C(25) H(20) 61.7(1) 1_556 1_555 1_555 no O(1) C(25) H(22) 147.3(2) 1_556 1_555 3_545 no C(22) C(25) C(23) 30.4(1) 1_555 1_555 1_555 yes C(22) C(25) C(24) 59.4(3) 1_555 1_555 1_555 yes C(22) C(25) C(26) 60.9(3) 1_555 1_555 1_555 yes C(22) C(25) C(27) 30.6(1) 1_555 1_555 1_555 yes C(22) C(25) H(10) 59.9(1) 1_555 1_555 1_555 no C(22) C(25) H(13) 106.8(1) 1_555 1_555 3_545 no C(22) C(25) H(14) 136.1(2) 1_555 1_555 3_545 no C(22) C(25) H(17) 40.3(1) 1_555 1_555 1_555 no C(22) C(25) H(18) 82.9(2) 1_555 1_555 1_555 no C(22) C(25) H(19) 173.7(3) 1_555 1_555 1_555 no C(22) C(25) H(20) 86.7(2) 1_555 1_555 1_555 no C(22) C(25) H(22) 123.8(2) 1_555 1_555 3_545 no C(23) C(25) C(24) 28.9(2) 1_555 1_555 1_555 yes C(23) C(25) C(26) 91.3(3) 1_555 1_555 1_555 yes C(23) C(25) C(27) 61.0(2) 1_555 1_555 1_555 yes C(23) C(25) H(10) 57.0(1) 1_555 1_555 1_555 no C(23) C(25) H(13) 99.0(2) 1_555 1_555 3_545 no C(23) C(25) H(14) 142.5(2) 1_555 1_555 3_545 no C(23) C(25) H(17) 10.0(1) 1_555 1_555 1_555 no C(23) C(25) H(18) 52.5(2) 1_555 1_555 1_555 no C(23) C(25) H(19) 148.2(4) 1_555 1_555 1_555 no C(23) C(25) H(20) 117.1(2) 1_555 1_555 1_555 no C(23) C(25) H(22) 110.7(2) 1_555 1_555 3_545 no C(24) C(25) C(26) 120.2(4) 1_555 1_555 1_555 yes C(24) C(25) C(27) 90.0(3) 1_555 1_555 1_555 yes C(24) C(25) H(10) 63.4(3) 1_555 1_555 1_555 no C(24) C(25) H(13) 89.6(3) 1_555 1_555 3_545 no C(24) C(25) H(14) 131.3(3) 1_555 1_555 3_545 no C(24) C(25) H(17) 19.1(2) 1_555 1_555 1_555 no C(24) C(25) H(18) 23.6(2) 1_555 1_555 1_555 no C(24) C(25) H(19) 119.6(5) 1_555 1_555 1_555 no C(24) C(25) H(20) 146.0(4) 1_555 1_555 1_555 no C(24) C(25) H(22) 93.9(3) 1_555 1_555 3_545 no C(26) C(25) C(27) 30.3(3) 1_555 1_555 1_555 yes C(26) C(25) H(10) 88.9(3) 1_555 1_555 1_555 no C(26) C(25) H(13) 105.2(4) 1_555 1_555 3_545 no C(26) C(25) H(14) 91.8(4) 1_555 1_555 3_545 no C(26) C(25) H(17) 101.3(3) 1_555 1_555 1_555 no C(26) C(25) H(18) 143.8(4) 1_555 1_555 1_555 no C(26) C(25) H(19) 119.4(5) 1_555 1_555 1_555 no C(26) C(25) H(20) 25.8(2) 1_555 1_555 1_555 no C(26) C(25) H(22) 121.1(3) 1_555 1_555 3_545 no C(27) C(25) H(10) 72.6(2) 1_555 1_555 1_555 no C(27) C(25) H(13) 108.6(2) 1_555 1_555 3_545 no C(27) C(25) H(14) 115.7(2) 1_555 1_555 3_545 no C(27) C(25) H(17) 70.9(1) 1_555 1_555 1_555 no C(27) C(25) H(18) 113.5(2) 1_555 1_555 1_555 no C(27) C(25) H(19) 149.3(5) 1_555 1_555 1_555 no C(27) C(25) H(20) 56.1(2) 1_555 1_555 1_555 no C(27) C(25) H(22) 128.5(2) 1_555 1_555 3_545 no H(10) C(25) H(13) 153.0(2) 1_555 1_555 3_545 no H(10) C(25) H(14) 160.4(1) 1_555 1_555 3_545 no H(10) C(25) H(17) 57.12(8) 1_555 1_555 1_555 no H(10) C(25) H(18) 71.7(1) 1_555 1_555 1_555 no H(10) C(25) H(19) 125.9(3) 1_555 1_555 1_555 no H(10) C(25) H(20) 103.0(2) 1_555 1_555 1_555 no H(10) C(25) H(22) 63.90(9) 1_555 1_555 3_545 no H(13) C(25) H(14) 44.37(6) 3_545 1_555 3_545 no H(13) C(25) H(17) 97.0(1) 3_545 1_555 1_555 no H(13) C(25) H(18) 83.8(1) 3_545 1_555 1_555 no H(13) C(25) H(19) 66.9(2) 3_545 1_555 1_555 no H(13) C(25) H(20) 99.2(2) 3_545 1_555 1_555 no H(13) C(25) H(22) 122.7(1) 3_545 1_555 3_545 no H(14) C(25) H(17) 141.4(2) 3_545 1_555 1_555 no H(14) C(25) H(18) 116.6(2) 3_545 1_555 1_555 no H(14) C(25) H(19) 38.9(2) 3_545 1_555 1_555 no H(14) C(25) H(20) 71.3(2) 3_545 1_555 1_555 no H(14) C(25) H(22) 99.4(1) 3_545 1_555 3_545 no H(17) C(25) H(18) 42.52(9) 1_555 1_555 1_555 no H(17) C(25) H(19) 138.7(4) 1_555 1_555 1_555 no H(17) C(25) H(20) 127.1(2) 1_555 1_555 1_555 no H(17) C(25) H(22) 104.3(2) 1_555 1_555 3_545 no H(18) C(25) H(19) 96.5(4) 1_555 1_555 1_555 no H(18) C(25) H(20) 169.6(2) 1_555 1_555 1_555 no H(18) C(25) H(22) 78.0(2) 1_555 1_555 3_545 no H(19) C(25) H(20) 93.8(3) 1_555 1_555 1_555 no H(19) C(25) H(22) 62.0(2) 1_555 1_555 3_545 no H(20) C(25) H(22) 108.1(2) 1_555 1_555 3_545 no O(1) C(26) C(22) 102.8(2) 1_556 1_555 1_555 yes O(1) C(26) C(23) 101.6(2) 1_556 1_555 1_555 yes O(1) C(26) C(24) 98.1(2) 1_556 1_555 1_555 yes O(1) C(26) C(25) 93.2(3) 1_556 1_555 1_555 yes O(1) C(26) C(27) 99.1(3) 1_556 1_555 1_555 yes O(1) C(26) C(28) 93.8(2) 1_556 1_555 1_555 yes O(1) C(26) H(7) 86.8(1) 1_556 1_555 4_454 no O(1) C(26) H(8) 118.3(2) 1_556 1_555 4_454 no O(1) C(26) H(18) 97.7(1) 1_556 1_555 1_555 no O(1) C(26) H(19) 83.9(2) 1_556 1_555 1_555 no O(1) C(26) H(20) 77.5(3) 1_556 1_555 1_555 no O(1) C(26) H(21) 88.7(2) 1_556 1_555 1_555 no C(22) C(26) C(23) 30.7(1) 1_555 1_555 1_555 yes C(22) C(26) C(24) 60.0(2) 1_555 1_555 1_555 yes C(22) C(26) C(25) 90.7(3) 1_555 1_555 1_555 yes C(22) C(26) C(27) 30.9(2) 1_555 1_555 1_555 yes C(22) C(26) C(28) 59.5(2) 1_555 1_555 1_555 yes C(22) C(26) H(7) 167.7(2) 1_555 1_555 4_454 no C(22) C(26) H(8) 127.2(2) 1_555 1_555 4_454 no C(22) C(26) H(18) 68.2(2) 1_555 1_555 1_555 no C(22) C(26) H(19) 117.6(2) 1_555 1_555 1_555 no C(22) C(26) H(20) 153.0(5) 1_555 1_555 1_555 no C(22) C(26) H(21) 81.1(2) 1_555 1_555 1_555 no C(23) C(26) C(24) 29.3(1) 1_555 1_555 1_555 yes C(23) C(26) C(25) 60.0(3) 1_555 1_555 1_555 yes C(23) C(26) C(27) 61.5(2) 1_555 1_555 1_555 yes C(23) C(26) C(28) 90.2(2) 1_555 1_555 1_555 yes C(23) C(26) H(7) 155.1(2) 1_555 1_555 4_454 no C(23) C(26) H(8) 140.0(2) 1_555 1_555 4_454 no C(23) C(26) H(18) 37.6(1) 1_555 1_555 1_555 no C(23) C(26) H(19) 86.9(2) 1_555 1_555 1_555 no C(23) C(26) H(20) 176.3(5) 1_555 1_555 1_555 no C(23) C(26) H(21) 111.7(2) 1_555 1_555 1_555 no C(24) C(26) C(25) 30.7(3) 1_555 1_555 1_555 yes C(24) C(26) C(27) 90.8(3) 1_555 1_555 1_555 yes C(24) C(26) C(28) 119.5(2) 1_555 1_555 1_555 yes C(24) C(26) H(7) 126.8(2) 1_555 1_555 4_454 no C(24) C(26) H(8) 135.4(2) 1_555 1_555 4_454 no C(24) C(26) H(18) 8.4(1) 1_555 1_555 1_555 no C(24) C(26) H(19) 57.6(2) 1_555 1_555 1_555 no C(24) C(26) H(20) 147.1(5) 1_555 1_555 1_555 no C(24) C(26) H(21) 141.0(2) 1_555 1_555 1_555 no C(25) C(26) C(27) 121.5(5) 1_555 1_555 1_555 yes C(25) C(26) C(28) 150.2(4) 1_555 1_555 1_555 yes C(25) C(26) H(7) 96.4(3) 1_555 1_555 4_454 no C(25) C(26) H(8) 116.8(3) 1_555 1_555 4_454 no C(25) C(26) H(18) 22.4(3) 1_555 1_555 1_555 no C(25) C(26) H(19) 27.1(3) 1_555 1_555 1_555 no C(25) C(26) H(20) 116.4(5) 1_555 1_555 1_555 no C(25) C(26) H(21) 171.7(4) 1_555 1_555 1_555 no C(27) C(26) C(28) 28.7(2) 1_555 1_555 1_555 yes C(27) C(26) H(7) 140.9(3) 1_555 1_555 4_454 no C(27) C(26) H(8) 106.6(3) 1_555 1_555 4_454 no C(27) C(26) H(18) 99.1(3) 1_555 1_555 1_555 no C(27) C(26) H(19) 148.3(4) 1_555 1_555 1_555 no C(27) C(26) H(20) 122.1(5) 1_555 1_555 1_555 no C(27) C(26) H(21) 50.2(3) 1_555 1_555 1_555 no C(28) C(26) H(7) 112.8(2) 1_555 1_555 4_454 no C(28) C(26) H(8) 84.8(2) 1_555 1_555 4_454 no C(28) C(26) H(18) 127.8(2) 1_555 1_555 1_555 no C(28) C(26) H(19) 175.9(2) 1_555 1_555 1_555 no C(28) C(26) H(20) 93.4(4) 1_555 1_555 1_555 no C(28) C(26) H(21) 21.5(1) 1_555 1_555 1_555 no H(7) C(26) H(8) 40.52(5) 4_454 1_555 4_454 no H(7) C(26) H(18) 118.5(2) 4_454 1_555 1_555 no H(7) C(26) H(19) 70.5(1) 4_454 1_555 1_555 no H(7) C(26) H(20) 21.9(2) 4_454 1_555 1_555 no H(7) C(26) H(21) 91.7(1) 4_454 1_555 1_555 no H(8) C(26) H(18) 130.6(2) 4_454 1_555 1_555 no H(8) C(26) H(19) 99.3(1) 4_454 1_555 1_555 no H(8) C(26) H(20) 41.2(2) 4_454 1_555 1_555 no H(8) C(26) H(21) 69.0(1) 4_454 1_555 1_555 no H(18) C(26) H(19) 49.4(1) 1_555 1_555 1_555 no H(18) C(26) H(20) 138.8(4) 1_555 1_555 1_555 no H(18) C(26) H(21) 149.3(2) 1_555 1_555 1_555 no H(19) C(26) H(20) 89.4(3) 1_555 1_555 1_555 no H(19) C(26) H(21) 161.1(2) 1_555 1_555 1_555 no H(20) C(26) H(21) 71.9(3) 1_555 1_555 1_555 no C(21) C(27) C(22) 30.8(2) 1_555 1_555 1_555 yes C(21) C(27) C(23) 61.5(2) 1_555 1_555 1_555 yes C(21) C(27) C(24) 90.7(2) 1_555 1_555 1_555 yes C(21) C(27) C(25) 120.9(2) 1_555 1_555 1_555 yes C(21) C(27) C(26) 149.1(4) 1_555 1_555 1_555 yes C(21) C(27) C(28) 89.5(3) 1_555 1_555 1_555 yes C(21) C(27) C(29) 60.3(2) 1_555 1_555 1_555 yes C(21) C(27) C(34) 29.9(1) 1_555 1_555 1_555 yes C(21) C(27) H(5) 64.5(1) 1_555 1_555 1_556 no C(21) C(27) H(17) 54.0(1) 1_555 1_555 1_555 no C(21) C(27) H(19) 130.3(2) 1_555 1_555 1_555 no C(21) C(27) H(20) 171.6(2) 1_555 1_555 1_555 no C(21) C(27) H(21) 113.0(2) 1_555 1_555 1_555 no C(22) C(27) C(23) 30.6(2) 1_555 1_555 1_555 yes C(22) C(27) C(24) 59.9(2) 1_555 1_555 1_555 yes C(22) C(27) C(25) 90.1(3) 1_555 1_555 1_555 yes C(22) C(27) C(26) 118.3(4) 1_555 1_555 1_555 yes C(22) C(27) C(28) 120.4(4) 1_555 1_555 1_555 yes C(22) C(27) C(29) 91.1(3) 1_555 1_555 1_555 yes C(22) C(27) C(34) 60.7(2) 1_555 1_555 1_555 yes C(22) C(27) H(5) 72.9(2) 1_555 1_555 1_556 no C(22) C(27) H(17) 23.2(2) 1_555 1_555 1_555 no C(22) C(27) H(19) 99.4(3) 1_555 1_555 1_555 no C(22) C(27) H(20) 140.9(3) 1_555 1_555 1_555 no C(22) C(27) H(21) 143.8(3) 1_555 1_555 1_555 no C(23) C(27) C(24) 29.3(1) 1_555 1_555 1_555 yes C(23) C(27) C(25) 59.5(2) 1_555 1_555 1_555 yes C(23) C(27) C(26) 87.7(3) 1_555 1_555 1_555 yes C(23) C(27) C(28) 151.0(4) 1_555 1_555 1_555 yes C(23) C(27) C(29) 121.7(2) 1_555 1_555 1_555 yes C(23) C(27) C(34) 91.3(2) 1_555 1_555 1_555 yes C(23) C(27) H(5) 85.1(1) 1_555 1_555 1_556 no C(23) C(27) H(17) 7.5(1) 1_555 1_555 1_555 no C(23) C(27) H(19) 68.8(1) 1_555 1_555 1_555 no C(23) C(27) H(20) 110.2(2) 1_555 1_555 1_555 no C(23) C(27) H(21) 174.3(2) 1_555 1_555 1_555 no C(24) C(27) C(25) 30.3(1) 1_555 1_555 1_555 yes C(24) C(27) C(26) 58.4(3) 1_555 1_555 1_555 yes C(24) C(27) C(28) 179.7(4) 1_555 1_555 1_555 yes C(24) C(27) C(29) 151.0(2) 1_555 1_555 1_555 yes C(24) C(27) C(34) 120.6(2) 1_555 1_555 1_555 yes C(24) C(27) H(5) 98.9(1) 1_555 1_555 1_556 no C(24) C(27) H(17) 36.7(1) 1_555 1_555 1_555 no C(24) C(27) H(19) 39.5(1) 1_555 1_555 1_555 no C(24) C(27) H(20) 81.0(2) 1_555 1_555 1_555 no C(24) C(27) H(21) 156.3(2) 1_555 1_555 1_555 no C(25) C(27) C(26) 28.2(3) 1_555 1_555 1_555 yes C(25) C(27) C(28) 149.5(4) 1_555 1_555 1_555 yes C(25) C(27) C(29) 178.8(3) 1_555 1_555 1_555 yes C(25) C(27) C(34) 150.8(2) 1_555 1_555 1_555 yes C(25) C(27) H(5) 111.7(2) 1_555 1_555 1_556 no C(25) C(27) H(17) 66.9(2) 1_555 1_555 1_555 no C(25) C(27) H(19) 9.5(1) 1_555 1_555 1_555 no C(25) C(27) H(20) 50.7(2) 1_555 1_555 1_555 no C(25) C(27) H(21) 126.0(2) 1_555 1_555 1_555 no C(26) C(27) C(28) 121.3(4) 1_555 1_555 1_555 yes C(26) C(27) C(29) 150.6(4) 1_555 1_555 1_555 yes C(26) C(27) C(34) 179.0(4) 1_555 1_555 1_555 yes C(26) C(27) H(5) 117.8(3) 1_555 1_555 1_556 no C(26) C(27) H(17) 95.1(3) 1_555 1_555 1_555 no C(26) C(27) H(19) 19.0(2) 1_555 1_555 1_555 no C(26) C(27) H(20) 22.6(2) 1_555 1_555 1_555 no C(26) C(27) H(21) 97.9(3) 1_555 1_555 1_555 no C(28) C(27) C(29) 29.3(2) 1_555 1_555 1_555 yes C(28) C(27) C(34) 59.7(3) 1_555 1_555 1_555 yes C(28) C(27) H(5) 81.0(3) 1_555 1_555 1_556 no C(28) C(27) H(17) 143.5(3) 1_555 1_555 1_555 no C(28) C(27) H(19) 140.2(3) 1_555 1_555 1_555 no C(28) C(27) H(20) 98.8(3) 1_555 1_555 1_555 no C(28) C(27) H(21) 23.5(2) 1_555 1_555 1_555 no C(29) C(27) C(34) 30.4(1) 1_555 1_555 1_555 yes C(29) C(27) H(5) 68.9(1) 1_555 1_555 1_556 no C(29) C(27) H(17) 114.3(2) 1_555 1_555 1_555 no C(29) C(27) H(19) 169.3(2) 1_555 1_555 1_555 no C(29) C(27) H(20) 128.1(2) 1_555 1_555 1_555 no C(29) C(27) H(21) 52.8(1) 1_555 1_555 1_555 no C(34) C(27) H(5) 62.3(1) 1_555 1_555 1_556 no C(34) C(27) H(17) 83.9(1) 1_555 1_555 1_555 no C(34) C(27) H(19) 160.0(2) 1_555 1_555 1_555 no C(34) C(27) H(20) 158.4(2) 1_555 1_555 1_555 no C(34) C(27) H(21) 83.1(2) 1_555 1_555 1_555 no H(5) C(27) H(17) 82.39(8) 1_556 1_555 1_555 no H(5) C(27) H(19) 112.4(1) 1_556 1_555 1_555 no H(5) C(27) H(20) 117.8(2) 1_556 1_555 1_555 no H(5) C(27) H(21) 91.4(1) 1_556 1_555 1_555 no H(17) C(27) H(19) 76.23(9) 1_555 1_555 1_555 no H(17) C(27) H(20) 117.7(2) 1_555 1_555 1_555 no H(17) C(27) H(21) 167.0(2) 1_555 1_555 1_555 no H(19) C(27) H(20) 41.49(8) 1_555 1_555 1_555 no H(19) C(27) H(21) 116.7(2) 1_555 1_555 1_555 no H(20) C(27) H(21) 75.3(1) 1_555 1_555 1_555 no C(21) C(28) C(22) 30.5(1) 1_555 1_555 1_555 yes C(21) C(28) C(26) 90.9(2) 1_555 1_555 1_555 yes C(21) C(28) C(27) 61.0(3) 1_555 1_555 1_555 yes C(21) C(28) C(29) 61.0(2) 1_555 1_555 1_555 yes C(21) C(28) C(30) 90.1(2) 1_555 1_555 1_555 yes C(21) C(28) C(34) 30.3(1) 1_555 1_555 1_555 yes C(21) C(28) H(5) 60.7(1) 1_555 1_555 1_556 no C(21) C(28) H(20) 111.7(2) 1_555 1_555 1_555 no C(21) C(28) H(21) 176.3(4) 1_555 1_555 1_555 no C(21) C(28) H(22) 111.7(2) 1_555 1_555 1_555 no C(22) C(28) C(26) 60.4(2) 1_555 1_555 1_555 yes C(22) C(28) C(27) 30.5(2) 1_555 1_555 1_555 yes C(22) C(28) C(29) 91.5(3) 1_555 1_555 1_555 yes C(22) C(28) C(30) 120.6(2) 1_555 1_555 1_555 yes C(22) C(28) C(34) 60.8(2) 1_555 1_555 1_555 yes C(22) C(28) H(5) 64.4(1) 1_555 1_555 1_556 no C(22) C(28) H(20) 81.2(2) 1_555 1_555 1_555 no C(22) C(28) H(21) 153.2(4) 1_555 1_555 1_555 no C(22) C(28) H(22) 142.1(2) 1_555 1_555 1_555 no C(26) C(28) C(27) 30.0(3) 1_555 1_555 1_555 yes C(26) C(28) C(29) 151.9(4) 1_555 1_555 1_555 yes C(26) C(28) C(30) 178.8(2) 1_555 1_555 1_555 yes C(26) C(28) C(34) 121.2(2) 1_555 1_555 1_555 yes C(26) C(28) H(5) 90.1(2) 1_555 1_555 1_556 no C(26) C(28) H(20) 20.7(1) 1_555 1_555 1_555 no C(26) C(28) H(21) 92.7(3) 1_555 1_555 1_555 no C(26) C(28) H(22) 157.4(2) 1_555 1_555 1_555 no C(27) C(28) C(29) 121.9(4) 1_555 1_555 1_555 yes C(27) C(28) C(30) 151.1(4) 1_555 1_555 1_555 yes C(27) C(28) C(34) 91.2(3) 1_555 1_555 1_555 yes C(27) C(28) H(5) 75.4(2) 1_555 1_555 1_556 no C(27) C(28) H(20) 50.7(3) 1_555 1_555 1_555 no C(27) C(28) H(21) 122.7(5) 1_555 1_555 1_555 no C(27) C(28) H(22) 172.5(4) 1_555 1_555 1_555 no C(29) C(28) C(30) 29.2(2) 1_555 1_555 1_555 yes C(29) C(28) C(34) 30.7(2) 1_555 1_555 1_555 yes C(29) C(28) H(5) 75.8(2) 1_555 1_555 1_556 no C(29) C(28) H(20) 172.6(3) 1_555 1_555 1_555 no C(29) C(28) H(21) 115.4(5) 1_555 1_555 1_555 no C(29) C(28) H(22) 50.7(2) 1_555 1_555 1_555 no C(30) C(28) C(34) 59.8(2) 1_555 1_555 1_555 yes C(30) C(28) H(5) 90.9(2) 1_555 1_555 1_556 no C(30) C(28) H(20) 158.2(2) 1_555 1_555 1_555 no C(30) C(28) H(21) 86.2(3) 1_555 1_555 1_555 no C(30) C(28) H(22) 21.6(1) 1_555 1_555 1_555 no C(34) C(28) H(5) 64.3(1) 1_555 1_555 1_556 no C(34) C(28) H(20) 141.9(2) 1_555 1_555 1_555 no C(34) C(28) H(21) 146.0(4) 1_555 1_555 1_555 no C(34) C(28) H(22) 81.4(2) 1_555 1_555 1_555 no H(5) C(28) H(20) 100.3(1) 1_556 1_555 1_555 no H(5) C(28) H(21) 118.9(3) 1_556 1_555 1_555 no H(5) C(28) H(22) 100.1(1) 1_556 1_555 1_555 no H(20) C(28) H(21) 72.0(3) 1_555 1_555 1_555 no H(20) C(28) H(22) 136.7(2) 1_555 1_555 1_555 no H(21) C(28) H(22) 64.7(3) 1_555 1_555 1_555 no C(21) C(29) C(22) 29.9(1) 1_555 1_555 1_555 yes C(21) C(29) C(27) 60.2(2) 1_555 1_555 1_555 yes C(21) C(29) C(28) 89.0(3) 1_555 1_555 1_555 yes C(21) C(29) C(30) 148.5(4) 1_555 1_555 1_555 yes C(21) C(29) C(31) 120.1(2) 1_555 1_555 1_555 yes C(21) C(29) C(32) 90.0(2) 1_555 1_555 1_555 yes C(21) C(29) C(33) 61.0(2) 1_555 1_555 1_555 yes C(21) C(29) C(34) 30.4(2) 1_555 1_555 1_555 yes C(21) C(29) H(5) 64.3(1) 1_555 1_555 1_556 no C(21) C(29) H(19) 120.7(2) 1_555 1_555 3_445 no C(21) C(29) H(21) 115.1(2) 1_555 1_555 1_555 no C(21) C(29) H(22) 172.6(3) 1_555 1_555 1_555 no C(21) C(29) H(23) 128.5(2) 1_555 1_555 1_555 no C(21) C(29) H(25) 54.0(1) 1_555 1_555 1_555 no C(22) C(29) C(27) 30.3(1) 1_555 1_555 1_555 yes C(22) C(29) C(28) 59.1(3) 1_555 1_555 1_555 yes C(22) C(29) C(30) 177.6(4) 1_555 1_555 1_555 yes C(22) C(29) C(31) 150.0(3) 1_555 1_555 1_555 yes C(22) C(29) C(32) 119.9(2) 1_555 1_555 1_555 yes C(22) C(29) C(33) 91.0(2) 1_555 1_555 1_555 yes C(22) C(29) C(34) 60.3(2) 1_555 1_555 1_555 yes C(22) C(29) H(5) 62.0(1) 1_555 1_555 1_556 no C(22) C(29) H(19) 116.0(1) 1_555 1_555 3_445 no C(22) C(29) H(21) 85.2(2) 1_555 1_555 1_555 no C(22) C(29) H(22) 157.5(2) 1_555 1_555 1_555 no C(22) C(29) H(23) 158.4(2) 1_555 1_555 1_555 no C(22) C(29) H(25) 83.9(1) 1_555 1_555 1_555 no C(27) C(29) C(28) 28.8(2) 1_555 1_555 1_555 yes C(27) C(29) C(30) 151.2(4) 1_555 1_555 1_555 yes C(27) C(29) C(31) 178.2(2) 1_555 1_555 1_555 yes C(27) C(29) C(32) 150.2(2) 1_555 1_555 1_555 yes C(27) C(29) C(33) 121.2(2) 1_555 1_555 1_555 yes C(27) C(29) C(34) 90.6(3) 1_555 1_555 1_555 yes C(27) C(29) H(5) 68.3(1) 1_555 1_555 1_556 no C(27) C(29) H(19) 103.7(2) 1_555 1_555 3_445 no C(27) C(29) H(21) 54.9(2) 1_555 1_555 1_555 no C(27) C(29) H(22) 127.2(2) 1_555 1_555 1_555 no C(27) C(29) H(23) 171.1(2) 1_555 1_555 1_555 no C(27) C(29) H(25) 114.1(2) 1_555 1_555 1_555 no C(28) C(29) C(30) 122.4(4) 1_555 1_555 1_555 yes C(28) C(29) C(31) 150.8(4) 1_555 1_555 1_555 yes C(28) C(29) C(32) 178.3(4) 1_555 1_555 1_555 yes C(28) C(29) C(33) 150.0(3) 1_555 1_555 1_555 yes C(28) C(29) C(34) 119.4(4) 1_555 1_555 1_555 yes C(28) C(29) H(5) 80.2(2) 1_555 1_555 1_556 no C(28) C(29) H(19) 88.6(3) 1_555 1_555 3_445 no C(28) C(29) H(21) 26.1(2) 1_555 1_555 1_555 no C(28) C(29) H(22) 98.4(3) 1_555 1_555 1_555 no C(28) C(29) H(23) 142.4(3) 1_555 1_555 1_555 no C(28) C(29) H(25) 142.9(3) 1_555 1_555 1_555 no C(30) C(29) C(31) 28.4(3) 1_555 1_555 1_555 yes C(30) C(29) C(32) 58.6(3) 1_555 1_555 1_555 yes C(30) C(29) C(33) 87.5(3) 1_555 1_555 1_555 yes C(30) C(29) C(34) 118.2(4) 1_555 1_555 1_555 yes C(30) C(29) H(5) 119.7(3) 1_555 1_555 1_556 no C(30) C(29) H(19) 62.8(2) 1_555 1_555 3_445 no C(30) C(29) H(21) 96.4(3) 1_555 1_555 1_555 no C(30) C(29) H(22) 24.1(2) 1_555 1_555 1_555 no C(30) C(29) H(23) 20.0(3) 1_555 1_555 1_555 no C(30) C(29) H(25) 94.6(3) 1_555 1_555 1_555 no C(31) C(29) C(32) 30.2(2) 1_555 1_555 1_555 yes C(31) C(29) C(33) 59.1(2) 1_555 1_555 1_555 yes C(31) C(29) C(34) 89.7(3) 1_555 1_555 1_555 yes C(31) C(29) H(5) 113.4(2) 1_555 1_555 1_556 no C(31) C(29) H(19) 74.6(2) 1_555 1_555 3_445 no C(31) C(29) H(21) 124.8(2) 1_555 1_555 1_555 no C(31) C(29) H(22) 52.5(2) 1_555 1_555 1_555 no C(31) C(29) H(23) 8.4(1) 1_555 1_555 1_555 no C(31) C(29) H(25) 66.2(2) 1_555 1_555 1_555 no C(32) C(29) C(33) 28.9(1) 1_555 1_555 1_555 yes C(32) C(29) C(34) 59.6(2) 1_555 1_555 1_555 yes C(32) C(29) H(5) 100.5(1) 1_555 1_555 1_556 no C(32) C(29) H(19) 90.8(1) 1_555 1_555 3_445 no C(32) C(29) H(21) 155.0(2) 1_555 1_555 1_555 no C(32) C(29) H(22) 82.6(2) 1_555 1_555 1_555 no C(32) C(29) H(23) 38.6(1) 1_555 1_555 1_555 no C(32) C(29) H(25) 36.0(1) 1_555 1_555 1_555 no C(33) C(29) C(34) 30.6(2) 1_555 1_555 1_555 yes C(33) C(29) H(5) 86.2(1) 1_555 1_555 1_556 no C(33) C(29) H(19) 106.0(2) 1_555 1_555 3_445 no C(33) C(29) H(21) 176.1(2) 1_555 1_555 1_555 no C(33) C(29) H(22) 111.5(2) 1_555 1_555 1_555 no C(33) C(29) H(23) 67.5(1) 1_555 1_555 1_555 no C(33) C(29) H(25) 7.1(1) 1_555 1_555 1_555 no C(34) C(29) H(5) 72.4(2) 1_555 1_555 1_556 no C(34) C(29) H(19) 117.8(3) 1_555 1_555 3_445 no C(34) C(29) H(21) 145.5(3) 1_555 1_555 1_555 no C(34) C(29) H(22) 142.2(3) 1_555 1_555 1_555 no C(34) C(29) H(23) 98.2(3) 1_555 1_555 1_555 no C(34) C(29) H(25) 23.5(2) 1_555 1_555 1_555 no H(5) C(29) H(19) 167.8(2) 1_556 1_555 3_445 no H(5) C(29) H(21) 92.0(1) 1_556 1_555 1_555 no H(5) C(29) H(22) 117.0(2) 1_556 1_555 1_555 no H(5) C(29) H(23) 115.6(1) 1_556 1_555 1_555 no H(5) C(29) H(25) 82.61(9) 1_556 1_555 1_555 no H(19) C(29) H(21) 75.9(1) 3_445 1_555 1_555 no H(19) C(29) H(22) 59.75(9) 3_445 1_555 1_555 no H(19) C(29) H(23) 71.03(8) 3_445 1_555 1_555 no H(19) C(29) H(25) 109.4(1) 3_445 1_555 1_555 no H(21) C(29) H(22) 72.3(1) 1_555 1_555 1_555 no H(21) C(29) H(23) 116.4(2) 1_555 1_555 1_555 no H(21) C(29) H(25) 169.0(2) 1_555 1_555 1_555 no H(22) C(29) H(23) 44.06(9) 1_555 1_555 1_555 no H(22) C(29) H(25) 118.6(2) 1_555 1_555 1_555 no H(23) C(29) H(25) 74.63(10) 1_555 1_555 1_555 no C(28) C(30) C(29) 28.4(3) 1_555 1_555 1_555 yes C(28) C(30) C(31) 149.7(4) 1_555 1_555 1_555 yes C(28) C(30) C(32) 119.3(2) 1_555 1_555 1_555 yes C(28) C(30) C(33) 90.2(2) 1_555 1_555 1_555 yes C(28) C(30) C(34) 59.4(2) 1_555 1_555 1_555 yes C(28) C(30) H(11) 122.2(2) 1_555 1_555 3_445 no C(28) C(30) H(15) 88.1(2) 1_555 1_555 1_556 no C(28) C(30) H(19) 83.0(2) 1_555 1_555 3_445 no C(28) C(30) H(21) 22.2(1) 1_555 1_555 1_555 no C(28) C(30) H(22) 91.5(4) 1_555 1_555 1_555 no C(28) C(30) H(23) 174.4(3) 1_555 1_555 1_555 no C(28) C(30) H(24) 127.4(2) 1_555 1_555 1_555 no C(28) C(30) H(24) 102.5(2) 1_555 1_555 2_345 no C(29) C(30) C(31) 121.3(5) 1_555 1_555 1_555 yes C(29) C(30) C(32) 90.9(3) 1_555 1_555 1_555 yes C(29) C(30) C(33) 61.7(3) 1_555 1_555 1_555 yes C(29) C(30) C(34) 30.9(2) 1_555 1_555 1_555 yes C(29) C(30) H(11) 150.4(4) 1_555 1_555 3_445 no C(29) C(30) H(15) 108.3(3) 1_555 1_555 1_556 no C(29) C(30) H(19) 93.2(3) 1_555 1_555 3_445 no C(29) C(30) H(21) 50.6(3) 1_555 1_555 1_555 no C(29) C(30) H(22) 119.8(5) 1_555 1_555 1_555 no C(29) C(30) H(23) 146.0(4) 1_555 1_555 1_555 no C(29) C(30) H(24) 99.0(3) 1_555 1_555 1_555 no C(29) C(30) H(24) 97.6(3) 1_555 1_555 2_345 no C(31) C(30) C(32) 30.4(3) 1_555 1_555 1_555 yes C(31) C(30) C(33) 59.6(3) 1_555 1_555 1_555 yes C(31) C(30) C(34) 90.3(3) 1_555 1_555 1_555 yes C(31) C(30) H(11) 88.1(3) 1_555 1_555 3_445 no C(31) C(30) H(15) 114.5(4) 1_555 1_555 1_556 no C(31) C(30) H(19) 104.3(4) 1_555 1_555 3_445 no C(31) C(30) H(21) 171.9(4) 1_555 1_555 1_555 no C(31) C(30) H(22) 118.7(5) 1_555 1_555 1_555 no C(31) C(30) H(23) 24.7(2) 1_555 1_555 1_555 no C(31) C(30) H(24) 22.3(3) 1_555 1_555 1_555 no C(31) C(30) H(24) 77.4(3) 1_555 1_555 2_345 no C(32) C(30) C(33) 29.2(1) 1_555 1_555 1_555 yes C(32) C(30) C(34) 60.0(2) 1_555 1_555 1_555 yes C(32) C(30) H(11) 118.4(2) 1_555 1_555 3_445 no C(32) C(30) H(15) 131.6(2) 1_555 1_555 1_556 no C(32) C(30) H(19) 109.4(2) 1_555 1_555 3_445 no C(32) C(30) H(21) 141.5(2) 1_555 1_555 1_555 no C(32) C(30) H(22) 148.8(4) 1_555 1_555 1_555 no C(32) C(30) H(23) 55.1(2) 1_555 1_555 1_555 no C(32) C(30) H(24) 8.1(1) 1_555 1_555 1_555 no C(32) C(30) H(24) 79.3(2) 1_555 1_555 2_345 no C(33) C(30) C(34) 30.8(1) 1_555 1_555 1_555 yes C(33) C(30) H(11) 147.5(2) 1_555 1_555 3_445 no C(33) C(30) H(15) 137.6(2) 1_555 1_555 1_556 no C(33) C(30) H(19) 108.6(2) 1_555 1_555 3_445 no C(33) C(30) H(21) 112.3(2) 1_555 1_555 1_555 no C(33) C(30) H(22) 174.8(4) 1_555 1_555 1_555 no C(33) C(30) H(23) 84.2(2) 1_555 1_555 1_555 no C(33) C(30) H(24) 37.3(1) 1_555 1_555 1_555 no C(33) C(30) H(24) 84.4(1) 1_555 1_555 2_345 no C(34) C(30) H(11) 176.4(2) 1_555 1_555 3_445 no C(34) C(30) H(15) 128.2(2) 1_555 1_555 1_556 no C(34) C(30) H(19) 102.3(2) 1_555 1_555 3_445 no C(34) C(30) H(21) 81.5(2) 1_555 1_555 1_555 no C(34) C(30) H(22) 150.5(4) 1_555 1_555 1_555 no C(34) C(30) H(23) 115.0(2) 1_555 1_555 1_555 no C(34) C(30) H(24) 68.0(1) 1_555 1_555 1_555 no C(34) C(30) H(24) 91.5(2) 1_555 1_555 2_345 no H(11) C(30) H(15) 49.94(7) 3_445 1_555 1_556 no H(11) C(30) H(19) 81.24(10) 3_445 1_555 3_445 no H(11) C(30) H(21) 100.0(1) 3_445 1_555 1_555 no H(11) C(30) H(22) 30.7(2) 3_445 1_555 1_555 no H(11) C(30) H(23) 63.4(1) 3_445 1_555 1_555 no H(11) C(30) H(24) 110.3(1) 3_445 1_555 1_555 no H(11) C(30) H(24) 85.0(1) 3_445 1_555 2_345 no H(15) C(30) H(19) 113.2(1) 1_556 1_555 3_445 no H(15) C(30) H(21) 71.5(1) 1_556 1_555 1_555 no H(15) C(30) H(22) 37.6(2) 1_556 1_555 1_555 no H(15) C(30) H(23) 96.3(2) 1_556 1_555 1_555 no H(15) C(30) H(24) 127.4(1) 1_556 1_555 1_555 no H(15) C(30) H(24) 54.91(8) 1_556 1_555 2_345 no H(19) C(30) H(21) 77.2(1) 3_445 1_555 1_555 no H(19) C(30) H(22) 76.5(3) 3_445 1_555 1_555 no H(19) C(30) H(23) 98.4(2) 3_445 1_555 1_555 no H(19) C(30) H(24) 109.0(2) 3_445 1_555 1_555 no H(19) C(30) H(24) 166.0(2) 3_445 1_555 2_345 no H(21) C(30) H(22) 69.4(3) 1_555 1_555 1_555 no H(21) C(30) H(23) 163.4(2) 1_555 1_555 1_555 no H(21) C(30) H(24) 149.6(2) 1_555 1_555 1_555 no H(21) C(30) H(24) 103.1(2) 1_555 1_555 2_345 no H(22) C(30) H(23) 94.1(3) 1_555 1_555 1_555 no H(22) C(30) H(24) 140.8(4) 1_555 1_555 1_555 no H(22) C(30) H(24) 90.5(3) 1_555 1_555 2_345 no H(23) C(30) H(24) 47.0(1) 1_555 1_555 1_555 no H(23) C(30) H(24) 77.3(1) 1_555 1_555 2_345 no H(24) C(30) H(24) 78.0(1) 1_555 1_555 2_345 no C(29) C(31) C(30) 30.3(3) 1_555 1_555 1_555 yes C(29) C(31) C(32) 90.5(3) 1_555 1_555 1_555 yes C(29) C(31) C(33) 61.3(2) 1_555 1_555 1_555 yes C(29) C(31) C(34) 30.6(1) 1_555 1_555 1_555 yes C(29) C(31) H(22) 55.7(2) 1_555 1_555 1_555 no C(29) C(31) H(23) 150.0(5) 1_555 1_555 1_555 no C(29) C(31) H(24) 113.5(2) 1_555 1_555 1_555 no C(29) C(31) H(24) 81.2(2) 1_555 1_555 2_345 no C(29) C(31) H(25) 71.4(2) 1_555 1_555 1_555 no C(29) C(31) H(25) 121.2(2) 1_555 1_555 2_345 no C(30) C(31) C(32) 120.7(5) 1_555 1_555 1_555 yes C(30) C(31) C(33) 91.6(3) 1_555 1_555 1_555 yes C(30) C(31) C(34) 60.9(3) 1_555 1_555 1_555 yes C(30) C(31) H(22) 25.5(2) 1_555 1_555 1_555 no C(30) C(31) H(23) 119.7(6) 1_555 1_555 1_555 no C(30) C(31) H(24) 143.8(4) 1_555 1_555 1_555 no C(30) C(31) H(24) 79.0(3) 1_555 1_555 2_345 no C(30) C(31) H(25) 101.6(3) 1_555 1_555 1_555 no C(30) C(31) H(25) 108.3(4) 1_555 1_555 2_345 no C(32) C(31) C(33) 29.2(2) 1_555 1_555 1_555 yes C(32) C(31) C(34) 59.8(3) 1_555 1_555 1_555 yes C(32) C(31) H(22) 146.0(4) 1_555 1_555 1_555 no C(32) C(31) H(23) 119.5(6) 1_555 1_555 1_555 no C(32) C(31) H(24) 23.1(2) 1_555 1_555 1_555 no C(32) C(31) H(24) 95.9(3) 1_555 1_555 2_345 no C(32) C(31) H(25) 19.1(2) 1_555 1_555 1_555 no C(32) C(31) H(25) 104.3(3) 1_555 1_555 2_345 no C(33) C(31) C(34) 30.6(1) 1_555 1_555 1_555 yes C(33) C(31) H(22) 116.9(2) 1_555 1_555 1_555 no C(33) C(31) H(23) 148.6(5) 1_555 1_555 1_555 no C(33) C(31) H(24) 52.2(2) 1_555 1_555 1_555 no C(33) C(31) H(24) 91.1(2) 1_555 1_555 2_345 no C(33) C(31) H(25) 10.1(1) 1_555 1_555 1_555 no C(33) C(31) H(25) 118.2(2) 1_555 1_555 2_345 no C(34) C(31) H(22) 86.3(2) 1_555 1_555 1_555 no C(34) C(31) H(23) 178.5(4) 1_555 1_555 1_555 no C(34) C(31) H(24) 82.9(2) 1_555 1_555 1_555 no C(34) C(31) H(24) 86.0(2) 1_555 1_555 2_345 no C(34) C(31) H(25) 40.7(1) 1_555 1_555 1_555 no C(34) C(31) H(25) 125.5(2) 1_555 1_555 2_345 no H(22) C(31) H(23) 94.3(4) 1_555 1_555 1_555 no H(22) C(31) H(24) 168.6(3) 1_555 1_555 1_555 no H(22) C(31) H(24) 77.3(2) 1_555 1_555 2_345 no H(22) C(31) H(25) 127.0(2) 1_555 1_555 1_555 no H(22) C(31) H(25) 92.5(2) 1_555 1_555 2_345 no H(23) C(31) H(24) 96.4(4) 1_555 1_555 1_555 no H(23) C(31) H(24) 92.9(3) 1_555 1_555 2_345 no H(23) C(31) H(25) 138.6(5) 1_555 1_555 1_555 no H(23) C(31) H(25) 53.1(3) 1_555 1_555 2_345 no H(24) C(31) H(24) 98.2(2) 1_555 1_555 2_345 no H(24) C(31) H(25) 42.15(9) 1_555 1_555 1_555 no H(24) C(31) H(25) 90.8(2) 1_555 1_555 2_345 no H(24) C(31) H(25) 93.0(1) 2_345 1_555 1_555 no H(24) C(31) H(25) 41.36(7) 2_345 1_555 2_345 no H(25) C(31) H(25) 114.0(2) 1_555 1_555 2_345 no C(29) C(32) C(30) 30.5(1) 1_555 1_555 1_555 yes C(29) C(32) C(31) 59.4(3) 1_555 1_555 1_555 yes C(29) C(32) C(33) 61.0(3) 1_555 1_555 1_555 yes C(29) C(32) C(34) 30.6(1) 1_555 1_555 1_555 yes C(29) C(32) H(16) 140.5(2) 1_555 1_555 2_345 no C(29) C(32) H(22) 39.4(1) 1_555 1_555 1_555 no C(29) C(32) H(23) 83.4(2) 1_555 1_555 1_555 no C(29) C(32) H(24) 177.1(4) 1_555 1_555 1_555 no C(29) C(32) H(25) 88.2(2) 1_555 1_555 1_555 no C(30) C(32) C(31) 28.9(3) 1_555 1_555 1_555 yes C(30) C(32) C(33) 91.5(3) 1_555 1_555 1_555 yes C(30) C(32) C(34) 61.1(2) 1_555 1_555 1_555 yes C(30) C(32) H(16) 118.9(2) 1_555 1_555 2_345 no C(30) C(32) H(22) 9.0(1) 1_555 1_555 1_555 no C(30) C(32) H(23) 52.9(2) 1_555 1_555 1_555 no C(30) C(32) H(24) 152.1(4) 1_555 1_555 1_555 no C(30) C(32) H(25) 118.7(2) 1_555 1_555 1_555 no C(31) C(32) C(33) 120.4(5) 1_555 1_555 1_555 yes C(31) C(32) C(34) 89.9(3) 1_555 1_555 1_555 yes C(31) C(32) H(16) 95.0(3) 1_555 1_555 2_345 no C(31) C(32) H(22) 20.1(3) 1_555 1_555 1_555 no C(31) C(32) H(23) 24.1(2) 1_555 1_555 1_555 no C(31) C(32) H(24) 123.2(5) 1_555 1_555 1_555 no C(31) C(32) H(25) 147.5(4) 1_555 1_555 1_555 no C(33) C(32) C(34) 30.5(2) 1_555 1_555 1_555 yes C(33) C(32) H(16) 133.5(3) 1_555 1_555 2_345 no C(33) C(32) H(22) 100.4(3) 1_555 1_555 1_555 no C(33) C(32) H(23) 144.4(4) 1_555 1_555 1_555 no C(33) C(32) H(24) 116.3(5) 1_555 1_555 1_555 no C(33) C(32) H(25) 27.1(2) 1_555 1_555 1_555 no C(34) C(32) H(16) 148.3(2) 1_555 1_555 2_345 no C(34) C(32) H(22) 70.0(2) 1_555 1_555 1_555 no C(34) C(32) H(23) 114.0(2) 1_555 1_555 1_555 no C(34) C(32) H(24) 146.8(4) 1_555 1_555 1_555 no C(34) C(32) H(25) 57.6(1) 1_555 1_555 1_555 no H(16) C(32) H(22) 110.8(2) 2_345 1_555 1_555 no H(16) C(32) H(23) 74.2(1) 2_345 1_555 1_555 no H(16) C(32) H(24) 40.0(2) 2_345 1_555 1_555 no H(16) C(32) H(25) 112.6(2) 2_345 1_555 1_555 no H(22) C(32) H(23) 44.1(1) 1_555 1_555 1_555 no H(22) C(32) H(24) 143.1(4) 1_555 1_555 1_555 no H(22) C(32) H(25) 127.5(2) 1_555 1_555 1_555 no H(23) C(32) H(24) 99.2(3) 1_555 1_555 1_555 no H(23) C(32) H(25) 171.6(3) 1_555 1_555 1_555 no H(24) C(32) H(25) 89.2(3) 1_555 1_555 1_555 no O(2) C(33) C(19) 82.8(1) 1_555 1_555 1_555 yes O(2) C(33) C(20) 22.92(8) 1_555 1_555 1_555 yes O(2) C(33) C(21) 48.5(1) 1_555 1_555 1_555 yes O(2) C(33) C(29) 104.2(2) 1_555 1_555 1_555 yes O(2) C(33) C(30) 133.5(2) 1_555 1_555 1_555 yes O(2) C(33) C(31) 158.4(2) 1_555 1_555 1_555 yes O(2) C(33) C(32) 158.7(3) 1_555 1_555 1_555 yes O(2) C(33) C(34) 74.9(2) 1_555 1_555 1_555 yes O(2) C(33) H(6) 60.81(9) 1_555 1_555 1_556 no O(2) C(33) H(16) 75.0(1) 1_555 1_555 1_555 no O(2) C(33) H(23) 163.0(2) 1_555 1_555 1_555 no O(2) C(33) H(23) 67.99(10) 1_555 1_555 2_344 no O(2) C(33) H(24) 136.3(2) 1_555 1_555 1_555 no O(2) C(33) H(25) 52.1(2) 1_555 1_555 1_555 no C(19) C(33) C(20) 64.0(1) 1_555 1_555 1_555 yes C(19) C(33) C(21) 67.6(1) 1_555 1_555 1_555 yes C(19) C(33) C(29) 89.5(2) 1_555 1_555 1_555 yes C(19) C(33) C(30) 101.3(2) 1_555 1_555 1_555 yes C(19) C(33) C(31) 109.6(2) 1_555 1_555 1_555 yes C(19) C(33) C(32) 113.5(3) 1_555 1_555 1_555 yes C(19) C(33) C(34) 77.2(2) 1_555 1_555 1_555 yes C(19) C(33) H(6) 141.9(2) 1_555 1_555 1_556 no C(19) C(33) H(16) 17.24(7) 1_555 1_555 1_555 no C(19) C(33) H(23) 111.8(1) 1_555 1_555 1_555 no C(19) C(33) H(23) 79.8(1) 1_555 1_555 2_344 no C(19) C(33) H(24) 111.8(2) 1_555 1_555 1_555 no C(19) C(33) H(25) 81.1(2) 1_555 1_555 1_555 no C(20) C(33) C(21) 31.3(1) 1_555 1_555 1_555 yes C(20) C(33) C(29) 90.4(2) 1_555 1_555 1_555 yes C(20) C(33) C(30) 121.1(2) 1_555 1_555 1_555 yes C(20) C(33) C(31) 149.9(2) 1_555 1_555 1_555 yes C(20) C(33) C(32) 177.4(4) 1_555 1_555 1_555 yes C(20) C(33) C(34) 59.7(2) 1_555 1_555 1_555 yes C(20) C(33) H(6) 78.0(1) 1_555 1_555 1_556 no C(20) C(33) H(16) 60.9(1) 1_555 1_555 1_555 no C(20) C(33) H(23) 158.7(2) 1_555 1_555 1_555 no C(20) C(33) H(23) 78.9(1) 1_555 1_555 2_344 no C(20) C(33) H(24) 153.2(2) 1_555 1_555 1_555 no C(20) C(33) H(25) 65.0(2) 1_555 1_555 1_555 no C(21) C(33) C(29) 59.1(2) 1_555 1_555 1_555 yes C(21) C(33) C(30) 89.8(2) 1_555 1_555 1_555 yes C(21) C(33) C(31) 118.7(2) 1_555 1_555 1_555 yes C(21) C(33) C(32) 149.1(4) 1_555 1_555 1_555 yes C(21) C(33) C(34) 28.5(2) 1_555 1_555 1_555 yes C(21) C(33) H(6) 79.2(1) 1_555 1_555 1_556 no C(21) C(33) H(16) 74.2(1) 1_555 1_555 1_555 no C(21) C(33) H(23) 127.5(2) 1_555 1_555 1_555 no C(21) C(33) H(23) 110.0(2) 1_555 1_555 2_344 no C(21) C(33) H(24) 175.2(2) 1_555 1_555 1_555 no C(21) C(33) H(25) 96.2(3) 1_555 1_555 1_555 no C(29) C(33) C(30) 30.8(1) 1_555 1_555 1_555 yes C(29) C(33) C(31) 59.6(2) 1_555 1_555 1_555 yes C(29) C(33) C(32) 90.0(3) 1_555 1_555 1_555 yes C(29) C(33) C(34) 30.6(2) 1_555 1_555 1_555 yes C(29) C(33) H(6) 89.1(2) 1_555 1_555 1_556 no C(29) C(33) H(16) 106.2(2) 1_555 1_555 1_555 no C(29) C(33) H(23) 68.5(1) 1_555 1_555 1_555 no C(29) C(33) H(23) 167.3(2) 1_555 1_555 2_344 no C(29) C(33) H(24) 116.4(2) 1_555 1_555 1_555 no C(29) C(33) H(25) 155.3(3) 1_555 1_555 1_555 no C(30) C(33) C(31) 28.9(2) 1_555 1_555 1_555 yes C(30) C(33) C(32) 59.3(3) 1_555 1_555 1_555 yes C(30) C(33) C(34) 61.4(2) 1_555 1_555 1_555 yes C(30) C(33) H(6) 96.6(2) 1_555 1_555 1_556 no C(30) C(33) H(16) 117.9(2) 1_555 1_555 1_555 no C(30) C(33) H(23) 37.7(1) 1_555 1_555 1_555 no C(30) C(33) H(23) 158.5(2) 1_555 1_555 2_344 no C(30) C(33) H(24) 85.6(2) 1_555 1_555 1_555 no C(30) C(33) H(25) 174.0(3) 1_555 1_555 1_555 no C(31) C(33) C(32) 30.4(3) 1_555 1_555 1_555 yes C(31) C(33) C(34) 90.3(3) 1_555 1_555 1_555 yes C(31) C(33) H(6) 102.3(2) 1_555 1_555 1_556 no C(31) C(33) H(16) 121.5(2) 1_555 1_555 1_555 no C(31) C(33) H(23) 8.9(1) 1_555 1_555 1_555 no C(31) C(33) H(23) 130.4(2) 1_555 1_555 2_344 no C(31) C(33) H(24) 56.8(2) 1_555 1_555 1_555 no C(31) C(33) H(25) 145.1(4) 1_555 1_555 1_555 no C(32) C(33) C(34) 120.7(4) 1_555 1_555 1_555 yes C(32) C(33) H(6) 104.6(3) 1_555 1_555 1_556 no C(32) C(33) H(16) 116.5(3) 1_555 1_555 1_555 no C(32) C(33) H(23) 21.6(3) 1_555 1_555 1_555 no C(32) C(33) H(23) 100.3(3) 1_555 1_555 2_344 no C(32) C(33) H(24) 26.4(2) 1_555 1_555 1_555 no C(32) C(33) H(25) 114.7(4) 1_555 1_555 1_555 no C(34) C(33) H(6) 82.4(2) 1_555 1_555 1_556 no C(34) C(33) H(16) 90.2(2) 1_555 1_555 1_555 no C(34) C(33) H(23) 99.1(3) 1_555 1_555 1_555 no C(34) C(33) H(23) 138.3(3) 1_555 1_555 2_344 no C(34) C(33) H(24) 147.0(3) 1_555 1_555 1_555 no C(34) C(33) H(25) 124.6(4) 1_555 1_555 1_555 no H(6) C(33) H(16) 135.6(1) 1_556 1_555 1_555 no H(6) C(33) H(23) 103.0(1) 1_556 1_555 1_555 no H(6) C(33) H(23) 95.2(1) 1_556 1_555 2_344 no H(6) C(33) H(24) 102.8(1) 1_556 1_555 1_555 no H(6) C(33) H(25) 84.6(2) 1_556 1_555 1_555 no H(16) C(33) H(23) 121.4(1) 1_555 1_555 1_555 no H(16) C(33) H(23) 62.69(8) 1_555 1_555 2_344 no H(16) C(33) H(24) 106.6(2) 1_555 1_555 1_555 no H(16) C(33) H(25) 64.1(2) 1_555 1_555 1_555 no H(23) C(33) H(23) 121.7(1) 1_555 1_555 2_344 no H(23) C(33) H(24) 47.91(9) 1_555 1_555 1_555 no H(23) C(33) H(25) 136.2(3) 1_555 1_555 1_555 no H(23) C(33) H(24) 74.3(1) 2_344 1_555 1_555 no H(23) C(33) H(25) 16.0(2) 2_344 1_555 1_555 no H(24) C(33) H(25) 88.3(3) 1_555 1_555 1_555 no O(2) C(34) N(1) 39.29(8) 1_555 1_555 1_555 yes O(2) C(34) C(10) 81.1(1) 1_555 1_555 1_555 yes O(2) C(34) C(19) 83.5(1) 1_555 1_555 1_555 yes O(2) C(34) C(20) 22.39(10) 1_555 1_555 1_555 yes O(2) C(34) C(21) 48.0(2) 1_555 1_555 1_555 yes O(2) C(34) C(22) 74.9(1) 1_555 1_555 1_555 yes O(2) C(34) C(27) 103.9(1) 1_555 1_555 1_555 yes O(2) C(34) C(28) 131.4(2) 1_555 1_555 1_555 yes O(2) C(34) C(29) 156.5(3) 1_555 1_555 1_555 yes O(2) C(34) C(30) 158.6(2) 1_555 1_555 1_555 yes O(2) C(34) C(31) 134.9(2) 1_555 1_555 1_555 yes O(2) C(34) C(32) 106.2(2) 1_555 1_555 1_555 yes O(2) C(34) C(33) 78.4(2) 1_555 1_555 1_555 yes O(2) C(34) H(5) 75.54(9) 1_555 1_555 1_556 no O(2) C(34) H(6) 59.70(8) 1_555 1_555 1_556 no O(2) C(34) H(16) 71.11(10) 1_555 1_555 1_555 no O(2) C(34) H(21) 139.9(1) 1_555 1_555 1_555 no O(2) C(34) H(22) 161.5(1) 1_555 1_555 1_555 no O(2) C(34) H(24) 97.0(1) 1_555 1_555 1_555 no O(2) C(34) H(25) 57.00(10) 1_555 1_555 1_555 no N(1) C(34) C(10) 42.24(8) 1_555 1_555 1_555 yes N(1) C(34) C(19) 51.36(10) 1_555 1_555 1_555 yes N(1) C(34) C(20) 18.0(1) 1_555 1_555 1_555 yes N(1) C(34) C(21) 33.4(2) 1_555 1_555 1_555 yes N(1) C(34) C(22) 60.2(1) 1_555 1_555 1_555 yes N(1) C(34) C(27) 88.8(1) 1_555 1_555 1_555 yes N(1) C(34) C(28) 116.1(2) 1_555 1_555 1_555 yes N(1) C(34) C(29) 143.0(3) 1_555 1_555 1_555 yes N(1) C(34) C(30) 159.9(2) 1_555 1_555 1_555 yes N(1) C(34) C(31) 146.1(2) 1_555 1_555 1_555 yes N(1) C(34) C(32) 120.0(2) 1_555 1_555 1_555 yes N(1) C(34) C(33) 93.2(3) 1_555 1_555 1_555 yes N(1) C(34) H(5) 102.1(1) 1_555 1_555 1_556 no N(1) C(34) H(6) 98.91(10) 1_555 1_555 1_556 no N(1) C(34) H(16) 46.11(7) 1_555 1_555 1_555 no N(1) C(34) H(21) 125.1(1) 1_555 1_555 1_555 no N(1) C(34) H(22) 159.2(1) 1_555 1_555 1_555 no N(1) C(34) H(24) 111.3(1) 1_555 1_555 1_555 no N(1) C(34) H(25) 72.2(1) 1_555 1_555 1_555 no C(10) C(34) C(19) 23.66(8) 1_555 1_555 1_555 yes C(10) C(34) C(20) 60.2(1) 1_555 1_555 1_555 yes C(10) C(34) C(21) 58.6(2) 1_555 1_555 1_555 yes C(10) C(34) C(22) 67.2(1) 1_555 1_555 1_555 yes C(10) C(34) C(27) 80.7(1) 1_555 1_555 1_555 yes C(10) C(34) C(28) 95.1(2) 1_555 1_555 1_555 yes C(10) C(34) C(29) 109.2(2) 1_555 1_555 1_555 yes C(10) C(34) C(30) 117.8(2) 1_555 1_555 1_555 yes C(10) C(34) C(31) 118.5(2) 1_555 1_555 1_555 yes C(10) C(34) C(32) 111.8(2) 1_555 1_555 1_555 yes C(10) C(34) C(33) 100.1(3) 1_555 1_555 1_555 yes C(10) C(34) H(5) 132.8(1) 1_555 1_555 1_556 no C(10) C(34) H(6) 140.6(1) 1_555 1_555 1_556 no C(10) C(34) H(16) 35.10(7) 1_555 1_555 1_555 no C(10) C(34) H(21) 100.2(1) 1_555 1_555 1_555 no C(10) C(34) H(22) 117.4(1) 1_555 1_555 1_555 no C(10) C(34) H(24) 108.5(1) 1_555 1_555 1_555 no C(10) C(34) H(25) 89.3(1) 1_555 1_555 1_555 no C(19) C(34) C(20) 67.9(1) 1_555 1_555 1_555 yes C(19) C(34) C(21) 77.6(2) 1_555 1_555 1_555 yes C(19) C(34) C(22) 90.7(2) 1_555 1_555 1_555 yes C(19) C(34) C(27) 102.9(1) 1_555 1_555 1_555 yes C(19) C(34) C(28) 111.2(2) 1_555 1_555 1_555 yes C(19) C(34) C(29) 114.5(2) 1_555 1_555 1_555 yes C(19) C(34) C(30) 109.6(2) 1_555 1_555 1_555 yes C(19) C(34) C(31) 100.1(2) 1_555 1_555 1_555 yes C(19) C(34) C(32) 88.4(2) 1_555 1_555 1_555 yes C(19) C(34) C(33) 77.6(2) 1_555 1_555 1_555 yes C(19) C(34) H(5) 152.8(1) 1_555 1_555 1_556 no C(19) C(34) H(6) 134.8(1) 1_555 1_555 1_556 no C(19) C(34) H(16) 16.42(7) 1_555 1_555 1_555 no C(19) C(34) H(21) 113.3(1) 1_555 1_555 1_555 no C(19) C(34) H(22) 112.8(1) 1_555 1_555 1_555 no C(19) C(34) H(24) 84.9(1) 1_555 1_555 1_555 no C(19) C(34) H(25) 70.8(1) 1_555 1_555 1_555 no C(20) C(34) C(21) 31.7(2) 1_555 1_555 1_555 yes C(20) C(34) C(22) 61.0(2) 1_555 1_555 1_555 yes C(20) C(34) C(27) 91.4(2) 1_555 1_555 1_555 yes C(20) C(34) C(28) 120.5(2) 1_555 1_555 1_555 yes C(20) C(34) C(29) 150.4(3) 1_555 1_555 1_555 yes C(20) C(34) C(30) 177.4(2) 1_555 1_555 1_555 yes C(20) C(34) C(31) 149.9(2) 1_555 1_555 1_555 yes C(20) C(34) C(32) 119.7(2) 1_555 1_555 1_555 yes C(20) C(34) C(33) 90.9(3) 1_555 1_555 1_555 yes C(20) C(34) H(5) 86.8(1) 1_555 1_555 1_556 no C(20) C(34) H(6) 81.3(1) 1_555 1_555 1_556 no C(20) C(34) H(16) 59.6(1) 1_555 1_555 1_555 no C(20) C(34) H(21) 130.1(2) 1_555 1_555 1_555 no C(20) C(34) H(22) 173.0(2) 1_555 1_555 1_555 no C(20) C(34) H(24) 110.2(2) 1_555 1_555 1_555 no C(20) C(34) H(25) 68.5(1) 1_555 1_555 1_555 no C(21) C(34) C(22) 29.3(2) 1_555 1_555 1_555 yes C(21) C(34) C(27) 59.7(2) 1_555 1_555 1_555 yes C(21) C(34) C(28) 88.7(3) 1_555 1_555 1_555 yes C(21) C(34) C(29) 118.6(4) 1_555 1_555 1_555 yes C(21) C(34) C(30) 149.4(3) 1_555 1_555 1_555 yes C(21) C(34) C(31) 176.4(3) 1_555 1_555 1_555 yes C(21) C(34) C(32) 151.4(3) 1_555 1_555 1_555 yes C(21) C(34) C(33) 122.6(4) 1_555 1_555 1_555 yes C(21) C(34) H(5) 75.5(2) 1_555 1_555 1_556 no C(21) C(34) H(6) 93.4(2) 1_555 1_555 1_556 no C(21) C(34) H(16) 77.6(2) 1_555 1_555 1_555 no C(21) C(34) H(21) 98.3(2) 1_555 1_555 1_555 no C(21) C(34) H(22) 141.3(3) 1_555 1_555 1_555 no C(21) C(34) H(24) 141.9(3) 1_555 1_555 1_555 no C(21) C(34) H(25) 100.2(3) 1_555 1_555 1_555 no C(22) C(34) C(27) 30.4(1) 1_555 1_555 1_555 yes C(22) C(34) C(28) 59.5(2) 1_555 1_555 1_555 yes C(22) C(34) C(29) 89.4(3) 1_555 1_555 1_555 yes C(22) C(34) C(30) 120.3(2) 1_555 1_555 1_555 yes C(22) C(34) C(31) 149.0(2) 1_555 1_555 1_555 yes C(22) C(34) C(32) 178.5(2) 1_555 1_555 1_555 yes C(22) C(34) C(33) 151.8(3) 1_555 1_555 1_555 yes C(22) C(34) H(5) 67.4(1) 1_555 1_555 1_556 no C(22) C(34) H(6) 102.7(1) 1_555 1_555 1_556 no C(22) C(34) H(16) 97.4(1) 1_555 1_555 1_555 no C(22) C(34) H(21) 69.1(1) 1_555 1_555 1_555 no C(22) C(34) H(22) 112.1(2) 1_555 1_555 1_555 no C(22) C(34) H(24) 171.2(2) 1_555 1_555 1_555 no C(22) C(34) H(25) 129.4(2) 1_555 1_555 1_555 no C(27) C(34) C(28) 29.1(1) 1_555 1_555 1_555 yes C(27) C(34) C(29) 59.0(2) 1_555 1_555 1_555 yes C(27) C(34) C(30) 89.9(2) 1_555 1_555 1_555 yes C(27) C(34) C(31) 118.6(2) 1_555 1_555 1_555 yes C(27) C(34) C(32) 148.9(2) 1_555 1_555 1_555 yes C(27) C(34) C(33) 177.7(3) 1_555 1_555 1_555 yes C(27) C(34) H(5) 66.4(1) 1_555 1_555 1_556 no C(27) C(34) H(6) 110.3(1) 1_555 1_555 1_556 no C(27) C(34) H(16) 115.7(1) 1_555 1_555 1_555 no C(27) C(34) H(21) 38.68(10) 1_555 1_555 1_555 no C(27) C(34) H(22) 81.7(1) 1_555 1_555 1_555 no C(27) C(34) H(24) 158.4(2) 1_555 1_555 1_555 no C(27) C(34) H(25) 159.8(2) 1_555 1_555 1_555 no C(28) C(34) C(29) 29.9(2) 1_555 1_555 1_555 yes C(28) C(34) C(30) 60.8(2) 1_555 1_555 1_555 yes C(28) C(34) C(31) 89.5(2) 1_555 1_555 1_555 yes C(28) C(34) C(32) 119.8(2) 1_555 1_555 1_555 yes C(28) C(34) C(33) 148.6(3) 1_555 1_555 1_555 yes C(28) C(34) H(5) 72.3(1) 1_555 1_555 1_556 no C(28) C(34) H(6) 112.7(2) 1_555 1_555 1_556 no C(28) C(34) H(16) 127.5(2) 1_555 1_555 1_555 no C(28) C(34) H(21) 9.6(1) 1_555 1_555 1_555 no C(28) C(34) H(22) 52.6(1) 1_555 1_555 1_555 no C(28) C(34) H(24) 129.3(2) 1_555 1_555 1_555 no C(28) C(34) H(25) 171.1(2) 1_555 1_555 1_555 no C(29) C(34) C(30) 30.9(2) 1_555 1_555 1_555 yes C(29) C(34) C(31) 59.6(3) 1_555 1_555 1_555 yes C(29) C(34) C(32) 89.9(3) 1_555 1_555 1_555 yes C(29) C(34) C(33) 118.7(4) 1_555 1_555 1_555 yes C(29) C(34) H(5) 82.4(2) 1_555 1_555 1_556 no C(29) C(34) H(6) 108.6(2) 1_555 1_555 1_556 no C(29) C(34) H(16) 129.3(2) 1_555 1_555 1_555 no C(29) C(34) H(21) 20.3(2) 1_555 1_555 1_555 no C(29) C(34) H(22) 22.7(2) 1_555 1_555 1_555 no C(29) C(34) H(24) 99.4(3) 1_555 1_555 1_555 no C(29) C(34) H(25) 141.2(3) 1_555 1_555 1_555 no C(30) C(34) C(31) 28.7(2) 1_555 1_555 1_555 yes C(30) C(34) C(32) 59.0(2) 1_555 1_555 1_555 yes C(30) C(34) C(33) 87.8(3) 1_555 1_555 1_555 yes C(30) C(34) H(5) 95.8(2) 1_555 1_555 1_556 no C(30) C(34) H(6) 100.4(2) 1_555 1_555 1_556 no C(30) C(34) H(16) 117.8(2) 1_555 1_555 1_555 no C(30) C(34) H(21) 51.2(1) 1_555 1_555 1_555 no C(30) C(34) H(22) 8.4(1) 1_555 1_555 1_555 no C(30) C(34) H(24) 68.5(2) 1_555 1_555 1_555 no C(30) C(34) H(25) 110.3(2) 1_555 1_555 1_555 no C(31) C(34) C(32) 30.2(2) 1_555 1_555 1_555 yes C(31) C(34) C(33) 59.1(2) 1_555 1_555 1_555 yes C(31) C(34) H(5) 106.9(2) 1_555 1_555 1_556 no C(31) C(34) H(6) 90.1(1) 1_555 1_555 1_556 no C(31) C(34) H(16) 101.1(2) 1_555 1_555 1_555 no C(31) C(34) H(21) 79.9(2) 1_555 1_555 1_555 no C(31) C(34) H(22) 37.0(1) 1_555 1_555 1_555 no C(31) C(34) H(24) 39.8(1) 1_555 1_555 1_555 no C(31) C(34) H(25) 81.5(2) 1_555 1_555 1_555 no C(32) C(34) C(33) 28.9(2) 1_555 1_555 1_555 yes C(32) C(34) H(5) 113.9(2) 1_555 1_555 1_556 no C(32) C(34) H(6) 78.8(1) 1_555 1_555 1_556 no C(32) C(34) H(16) 82.0(2) 1_555 1_555 1_555 no C(32) C(34) H(21) 110.2(2) 1_555 1_555 1_555 no C(32) C(34) H(22) 67.2(2) 1_555 1_555 1_555 no C(32) C(34) H(24) 9.5(1) 1_555 1_555 1_555 no C(32) C(34) H(25) 51.3(2) 1_555 1_555 1_555 no C(33) C(34) H(5) 114.2(2) 1_555 1_555 1_556 no C(33) C(34) H(6) 70.5(2) 1_555 1_555 1_556 no C(33) C(34) H(16) 65.2(2) 1_555 1_555 1_555 no C(33) C(34) H(21) 139.0(3) 1_555 1_555 1_555 no C(33) C(34) H(22) 96.1(2) 1_555 1_555 1_555 no C(33) C(34) H(24) 19.4(2) 1_555 1_555 1_555 no C(33) C(34) H(25) 22.4(2) 1_555 1_555 1_555 no H(5) C(34) H(6) 44.11(5) 1_556 1_555 1_556 no H(5) C(34) H(16) 146.0(1) 1_556 1_555 1_555 no H(5) C(34) H(21) 74.88(9) 1_556 1_555 1_555 no H(5) C(34) H(22) 91.06(10) 1_556 1_555 1_555 no H(5) C(34) H(24) 114.5(1) 1_556 1_555 1_555 no H(5) C(34) H(25) 110.2(1) 1_556 1_555 1_555 no H(6) C(34) H(16) 118.5(1) 1_556 1_555 1_555 no H(6) C(34) H(21) 111.8(1) 1_556 1_555 1_555 no H(6) C(34) H(22) 101.8(1) 1_556 1_555 1_555 no H(6) C(34) H(24) 75.48(8) 1_556 1_555 1_555 no H(6) C(34) H(25) 67.48(8) 1_556 1_555 1_555 no H(16) C(34) H(21) 129.7(1) 1_555 1_555 1_555 no H(16) C(34) H(22) 122.9(1) 1_555 1_555 1_555 no H(16) C(34) H(24) 76.38(9) 1_555 1_555 1_555 no H(16) C(34) H(25) 55.20(9) 1_555 1_555 1_555 no H(21) C(34) H(22) 42.98(5) 1_555 1_555 1_555 no H(21) C(34) H(24) 119.7(1) 1_555 1_555 1_555 no H(21) C(34) H(25) 161.5(2) 1_555 1_555 1_555 no H(22) C(34) H(24) 76.72(8) 1_555 1_555 1_555 no H(22) C(34) H(25) 118.5(1) 1_555 1_555 1_555 no H(24) C(34) H(25) 41.80(7) 1_555 1_555 1_555 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 O(1) C(1) 2.753(4) 1_555 1_555 ? O(1) C(11) 2.955(4) 1_555 1_555 ? O(1) C(12) 2.985(5) 1_555 1_555 ? O(1) C(15) 3.284(5) 1_555 3_544 ? O(1) C(19) 3.431(4) 1_555 1_555 ? O(1) C(20) 3.479(4) 1_555 1_555 ? O(1) C(25) 3.498(6) 1_555 1_554 ? O(1) C(26) 3.158(6) 1_555 1_554 ? O(2) C(1) 2.780(5) 1_555 1_555 ? O(2) C(2) 3.026(5) 1_555 1_555 ? O(2) C(3) 3.031(5) 1_555 1_555 ? O(2) C(8) 3.053(5) 1_555 1_555 ? O(2) C(14) 3.408(5) 1_555 4_444 ? O(2) C(22) 3.395(4) 1_555 1_555 ? O(2) C(33) 3.112(5) 1_555 1_555 ? O(2) C(34) 3.067(4) 1_555 1_555 ? N(1) C(2) 2.510(4) 1_555 1_555 ? N(1) C(4) 3.180(5) 1_555 1_555 ? N(1) C(8) 3.451(5) 1_555 1_555 ? N(1) C(19) 2.959(4) 1_555 1_555 ? N(1) C(22) 3.148(5) 1_555 1_555 ? N(1) C(23) 3.179(5) 1_555 1_555 ? N(1) C(34) 3.536(4) 1_555 1_555 ? C(1) C(4) 2.500(6) 1_555 1_555 ? C(1) C(8) 2.544(5) 1_555 1_555 ? C(2) C(3) 2.576(5) 1_555 1_555 ? C(2) C(8) 2.992(6) 1_555 1_555 ? C(2) C(9) 3.509(5) 1_555 1_555 ? C(2) C(20) 3.046(5) 1_555 1_555 ? C(3) C(6) 2.780(6) 1_555 1_555 ? C(3) C(9) 3.506(5) 1_555 1_555 ? C(3) C(20) 3.137(5) 1_555 1_555 ? C(4) C(7) 2.739(6) 1_555 1_555 ? C(5) C(8) 2.746(6) 1_555 1_555 ? C(9) C(11) 2.516(5) 1_555 1_555 ? C(9) C(12) 2.968(5) 1_555 1_555 ? C(9) C(21) 2.892(5) 1_555 1_555 ? C(9) C(22) 3.194(6) 1_555 1_555 ? C(9) C(23) 3.215(6) 1_555 1_555 ? C(10) C(12) 2.510(5) 1_555 1_555 ? C(10) C(17) 2.773(5) 1_555 1_555 ? C(10) C(20) 3.034(5) 1_555 1_555 ? C(10) C(21) 2.886(5) 1_555 1_555 ? C(10) C(22) 3.309(5) 1_555 1_555 ? C(10) C(34) 3.359(5) 1_555 1_555 ? C(11) C(14) 2.807(5) 1_555 1_555 ? C(11) C(18) 2.815(5) 1_555 1_555 ? C(12) C(15) 2.765(5) 1_555 1_555 ? C(12) C(22) 3.511(5) 1_555 1_555 ? C(13) C(16) 2.781(6) 1_555 1_555 ? C(16) C(19) 2.785(5) 1_555 1_555 ? C(19) C(20) 3.289(5) 1_555 1_555 ? C(19) C(21) 3.269(5) 1_555 1_555 ? C(19) C(33) 3.274(6) 1_555 1_555 ? C(19) C(34) 3.269(6) 1_555 1_555 ? C(20) C(22) 2.524(5) 1_555 1_555 ? C(20) C(23) 2.943(6) 1_555 1_555 ? C(20) C(33) 2.908(6) 1_555 1_555 ? C(20) C(34) 2.511(5) 1_555 1_555 ? C(21) C(28) 2.788(6) 1_555 1_555 ? C(22) C(25) 2.809(6) 1_555 1_555 ? C(22) C(29) 2.835(6) 1_555 1_555 ? C(23) C(26) 2.789(6) 1_555 1_555 ? C(24) C(27) 2.795(6) 1_555 1_555 ? C(27) C(34) 2.824(6) 1_555 1_555 ? C(29) C(32) 2.809(7) 1_555 1_555 ? C(30) C(33) 2.788(6) 1_555 1_555 ? C(31) C(34) 2.802(6) 1_555 1_555 ? O(1) C(26) 3.158(6) 1_555 1_554 ? O(1) C(15) 3.284(5) 1_555 3_544 ? O(1) C(25) 3.498(6) 1_555 1_554 ? O(1) C(17) 3.577(4) 1_555 3_544 ? O(2) C(14) 3.408(5) 1_555 4_444 ? C(6) C(14) 3.583(7) 1_555 4_443 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; data_compound_2a' #------------------------------------------------------------------------------ _audit_creation_date 'Mon Sep 5 18:07:31 2000' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 479.58 _chemical_formula_analytical ? _chemical_formula_sum 'C34 H25 N O2 ' _chemical_formula_moiety 'C34 H25 N O2 ' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 12.384(2) _cell_length_b 21.405(2) _cell_length_c 9.292(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2463.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 22.0 _cell_measurement_theta_max 23.3 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1008.00 _exptl_absorpt_coefficient_mu 0.627 _exptl_absorpt_correction_type '\y scans(North,Phillips & Mathews,1968)' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.714 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.73 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -4 5 -3 -6 -2 1 -5 4 2 _diffrn_reflns_number 2533 _reflns_number_total 2532 _reflns_number_observed 2250 _reflns_observed_criterion >3.0sigma(I) _diffrn_reflns_av_R_equivalents 2.03 _diffrn_reflns_av_sigmaI/netI 0.047 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 67.59 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06681 _diffrn_orient_matrix_UB_12 0.02323 _diffrn_orient_matrix_UB_13 0.02811 _diffrn_orient_matrix_UB_21 0.04499 _diffrn_orient_matrix_UB_22 0.03669 _diffrn_orient_matrix_UB_23 0.02904 _diffrn_orient_matrix_UB_31 -0.00573 _diffrn_orient_matrix_UB_32 0.01723 _diffrn_orient_matrix_UB_33 -0.09974 #------------------------------------------------------------------------------ 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 0 136 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 100 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 8 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags O1 0.0044(2) 0.0095(1) 0.4012(3) 0.0481(8) Uani d . 1.00 . O2 0.2022(2) -0.0242(1) 0.8070(3) 0.0460(7) Uani d . 1.00 . N1 0.1033(2) -0.0216(1) 0.5967(3) 0.0350(8) Uani d . 1.00 . C1 0.0823(3) -0.0894(2) 0.5676(4) 0.0401(10) Uani d . 1.00 . C2 0.1745(3) -0.1310(2) 0.6145(5) 0.052(1) Uani d . 1.00 . C3 -0.0266(3) -0.1045(2) 0.6332(4) 0.0405(10) Uani d . 1.00 . C4 -0.1150(3) -0.1123(2) 0.5453(5) 0.056(1) Uani d . 1.00 . C5 -0.2174(3) -0.1193(2) 0.6035(6) 0.070(2) Uani d . 1.00 . C6 -0.2322(3) -0.1197(2) 0.7502(5) 0.066(2) Uani d . 1.00 . C7 -0.1429(3) -0.1136(2) 0.8388(5) 0.061(1) Uani d . 1.00 . C8 -0.0410(3) -0.1067(2) 0.7810(4) 0.050(1) Uani d . 1.00 . C9 0.0542(3) 0.0218(2) 0.5068(4) 0.0370(9) Uani d . 1.00 . C10 0.0703(3) 0.0874(2) 0.5692(4) 0.0345(9) Uani d . 1.00 . C11 -0.0368(3) 0.1157(2) 0.6135(4) 0.0395(10) Uani d . 1.00 . C12 -0.1289(3) 0.0826(2) 0.6419(4) 0.047(1) Uani d . 1.00 . C13 -0.2194(3) 0.1119(2) 0.6952(5) 0.063(1) Uani d . 1.00 . C14 -0.2184(3) 0.1761(2) 0.7180(5) 0.066(1) Uani d . 1.00 . C15 -0.1265(4) 0.2095(2) 0.6879(5) 0.063(1) Uani d . 1.00 . C16 -0.0336(3) 0.1809(2) 0.6372(4) 0.047(1) Uani d . 1.00 . C17 0.0722(4) 0.2134(2) 0.6126(5) 0.052(1) Uani d . 1.00 . C18 0.1230(3) 0.1888(2) 0.4768(4) 0.052(1) Uani d . 1.00 . C19 0.1224(3) 0.1281(2) 0.4557(4) 0.042(1) Uani d . 1.00 . C20 0.1561(3) 0.0043(2) 0.7142(4) 0.0353(9) Uani d . 1.00 . C21 0.1453(3) 0.0760(1) 0.7078(4) 0.0325(9) Uani d . 1.00 . C22 0.2561(3) 0.1067(2) 0.6914(4) 0.0379(9) Uani d . 1.00 . C23 0.3504(3) 0.0753(2) 0.6609(4) 0.045(1) Uani d . 1.00 . C24 0.4468(3) 0.1078(2) 0.6489(5) 0.057(1) Uani d . 1.00 . C25 0.4487(3) 0.1721(2) 0.6671(5) 0.065(1) Uani d . 1.00 . C26 0.3548(4) 0.2033(2) 0.6971(5) 0.062(1) Uani d . 1.00 . C27 0.2569(3) 0.1726(2) 0.7098(4) 0.045(1) Uani d . 1.00 . C28 0.1524(3) 0.2038(2) 0.7481(5) 0.049(1) Uani d . 1.00 . C29 0.1002(3) 0.1662(2) 0.8659(4) 0.043(1) Uani d . 1.00 . C30 0.0594(3) 0.1923(2) 0.9899(5) 0.054(1) Uani d . 1.00 . C31 0.0146(3) 0.1546(2) 1.0977(4) 0.059(1) Uani d . 1.00 . C32 0.0090(3) 0.0909(2) 1.0780(4) 0.052(1) Uani d . 1.00 . C33 0.0489(3) 0.0644(2) 0.9523(4) 0.043(1) Uani d . 1.00 . C34 0.0961(3) 0.1007(2) 0.8473(4) 0.0358(9) Uani d . 1.00 . H1 0.0821 -0.0912 0.4431 0.0467 Uiso calc . 1.00 . H2 0.1712 -0.1720 0.5750 0.0859 Uiso calc . 1.00 . H3 0.1827 -0.1342 0.7163 0.0544 Uiso calc . 1.00 . H4 0.2460 -0.1160 0.5678 0.0450 Uiso calc . 1.00 . H5 -0.1063 -0.1082 0.4314 0.0865 Uiso calc . 1.00 . H6 -0.2738 -0.1213 0.5386 0.0749 Uiso calc . 1.00 . H7 -0.3071 -0.1213 0.8123 0.0720 Uiso calc . 1.00 . H8 -0.1607 -0.1142 0.9474 0.0731 Uiso calc . 1.00 . H9 0.0153 -0.0987 0.8466 0.0438 Uiso calc . 1.00 . H10 -0.1382 0.0347 0.6007 0.0740 Uiso calc . 1.00 . H11 -0.2919 0.0866 0.7137 0.0593 Uiso calc . 1.00 . H12 -0.2960 0.1994 0.7697 0.0826 Uiso calc . 1.00 . H13 -0.1225 0.2493 0.6967 0.0486 Uiso calc . 1.00 . H14 0.0625 0.2550 0.5977 0.0369 Uiso calc . 1.00 . H15 0.1620 0.2186 0.4178 0.0573 Uiso calc . 1.00 . H16 0.1571 0.1051 0.3790 0.0422 Uiso calc . 1.00 . H17 0.3502 0.0265 0.6512 0.0660 Uiso calc . 1.00 . H18 0.5122 0.0865 0.6438 0.0469 Uiso calc . 1.00 . H19 0.5167 0.1997 0.6779 0.0763 Uiso calc . 1.00 . H20 0.3558 0.2472 0.7102 0.0771 Uiso calc . 1.00 . H21 0.1729 0.2454 0.7983 0.0596 Uiso calc . 1.00 . H22 0.0756 0.2352 1.0062 0.0671 Uiso calc . 1.00 . H23 -0.0113 0.1766 1.1882 0.0604 Uiso calc . 1.00 . H24 -0.0220 0.0629 1.1661 0.0686 Uiso calc . 1.00 . H25 0.0431 0.0147 0.9336 0.0367 Uiso calc . 1.00 . 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) 0.059(2) 0.047(1) 0.038(1) -0.001(1) -0.012(1) -0.001(1) O(2) 0.053(2) 0.039(1) 0.046(2) 0.008(1) -0.010(1) 0.006(1) N(1) 0.037(1) 0.030(1) 0.038(2) 0.000(1) -0.002(1) 0.001(1) C(1) 0.045(2) 0.029(2) 0.047(2) -0.003(2) 0.006(2) -0.001(2) C(2) 0.055(2) 0.037(2) 0.064(3) 0.005(2) 0.008(2) 0.000(2) C(3) 0.043(2) 0.031(2) 0.048(2) -0.002(2) 0.000(2) 0.000(2) C(4) 0.054(2) 0.061(3) 0.054(3) -0.010(2) -0.010(2) 0.000(2) C(5) 0.049(3) 0.084(4) 0.077(3) -0.012(3) -0.012(3) 0.004(3) C(6) 0.047(2) 0.069(3) 0.083(4) -0.007(2) 0.014(2) 0.000(3) C(7) 0.057(3) 0.071(3) 0.056(3) -0.011(2) 0.016(2) -0.007(2) C(8) 0.049(2) 0.056(2) 0.043(2) -0.012(2) -0.001(2) 0.001(2) C(9) 0.038(2) 0.036(2) 0.037(2) -0.002(2) 0.001(2) 0.001(2) C(10) 0.036(2) 0.031(2) 0.036(2) 0.002(2) -0.001(2) 0.000(2) C(11) 0.039(2) 0.045(2) 0.035(2) 0.010(2) -0.008(2) 0.002(2) C(12) 0.035(2) 0.061(3) 0.046(2) 0.004(2) -0.005(2) 0.000(2) C(13) 0.038(2) 0.097(4) 0.054(3) 0.008(2) -0.002(2) 0.002(3) C(14) 0.049(2) 0.092(4) 0.057(3) 0.032(3) 0.003(2) 0.000(3) C(15) 0.073(3) 0.055(3) 0.062(3) 0.030(2) -0.006(3) 0.000(2) C(16) 0.053(2) 0.044(2) 0.044(2) 0.015(2) -0.004(2) 0.003(2) C(17) 0.070(3) 0.027(2) 0.057(3) 0.006(2) -0.001(2) 0.006(2) C(18) 0.063(3) 0.040(2) 0.051(2) -0.001(2) 0.002(2) 0.016(2) C(19) 0.046(2) 0.043(2) 0.037(2) 0.002(2) 0.002(2) 0.007(2) C(20) 0.031(2) 0.034(2) 0.041(2) 0.002(1) 0.004(2) -0.001(2) C(21) 0.034(2) 0.029(2) 0.035(2) 0.001(1) 0.000(2) 0.002(2) C(22) 0.035(2) 0.039(2) 0.040(2) -0.004(2) -0.002(2) 0.005(2) C(23) 0.039(2) 0.059(2) 0.036(2) -0.001(2) 0.003(2) 0.001(2) C(24) 0.034(2) 0.085(3) 0.054(3) -0.001(2) 0.002(2) 0.010(3) C(25) 0.050(2) 0.083(3) 0.064(3) -0.028(2) -0.002(2) 0.009(3) C(26) 0.063(3) 0.052(3) 0.072(3) -0.023(2) -0.003(3) 0.004(3) C(27) 0.047(2) 0.039(2) 0.048(2) -0.007(2) -0.003(2) 0.001(2) C(28) 0.059(2) 0.030(2) 0.057(3) -0.003(2) -0.003(2) -0.004(2) C(29) 0.042(2) 0.040(2) 0.046(2) 0.005(2) -0.005(2) -0.006(2) C(30) 0.057(3) 0.051(2) 0.055(3) 0.013(2) -0.008(2) -0.014(2) C(31) 0.055(2) 0.079(3) 0.043(2) 0.023(2) -0.002(2) -0.012(2) C(32) 0.046(2) 0.069(3) 0.042(2) 0.010(2) 0.005(2) 0.007(2) C(33) 0.037(2) 0.051(2) 0.040(2) 0.003(2) -0.002(2) 0.003(2) C(34) 0.030(2) 0.041(2) 0.036(2) 0.005(2) -0.003(2) 0.001(2) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.053(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2250 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0395 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0400 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 2.798 _refine_ls_shift/esd_max 0.0720 _refine_ls_shift/esd_mean 0.0160 _refine_diff_density_min -0.13 _refine_diff_density_max 0.14 #------------------------------------------------------------------------------ _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 O(1) C(9) 1.189(4) 1_555 1_555 yes O(2) C(20) 1.201(4) 1_555 1_555 yes N(1) C(1) 1.500(4) 1_555 1_555 yes N(1) C(9) 1.390(4) 1_555 1_555 yes N(1) C(20) 1.388(4) 1_555 1_555 yes C(1) C(2) 1.512(5) 1_555 1_555 yes C(1) C(3) 1.515(5) 1_555 1_555 yes C(1) H(1) 1.158 1_555 1_555 no C(2) H(2) 0.953 1_555 1_555 no C(2) H(3) 0.954 1_555 1_555 no C(2) H(4) 1.036 1_555 1_555 no C(3) C(4) 1.375(5) 1_555 1_555 yes C(3) C(8) 1.385(5) 1_555 1_555 yes C(4) C(5) 1.387(6) 1_555 1_555 yes C(4) H(5) 1.068 1_555 1_555 no C(5) C(6) 1.376(6) 1_555 1_555 yes C(5) H(6) 0.924 1_555 1_555 no C(6) C(7) 1.385(6) 1_555 1_555 yes C(6) H(7) 1.092 1_555 1_555 no C(7) C(8) 1.379(5) 1_555 1_555 yes C(7) H(8) 1.033 1_555 1_555 no C(8) H(9) 0.942 1_555 1_555 no C(9) C(10) 1.532(4) 1_555 1_555 yes C(10) C(11) 1.515(4) 1_555 1_555 yes C(10) C(19) 1.513(4) 1_555 1_555 yes C(10) C(21) 1.606(4) 1_555 1_555 yes C(11) C(12) 1.367(5) 1_555 1_555 yes C(11) C(16) 1.415(5) 1_555 1_555 yes C(12) C(13) 1.376(5) 1_555 1_555 yes C(12) H(10) 1.100 1_555 1_555 no C(13) C(14) 1.391(6) 1_555 1_555 yes C(13) H(11) 1.063 1_555 1_555 no C(14) C(15) 1.372(6) 1_555 1_555 yes C(14) H(12) 1.184 1_555 1_555 no C(15) C(16) 1.386(5) 1_555 1_555 yes C(15) H(13) 0.858 1_555 1_555 no C(16) C(17) 1.501(5) 1_555 1_555 yes C(17) C(18) 1.505(5) 1_555 1_555 yes C(17) C(28) 1.617(5) 1_555 1_555 yes C(17) H(14) 0.910 1_555 1_555 no C(18) C(19) 1.314(5) 1_555 1_555 yes C(18) H(15) 0.969 1_555 1_555 no C(19) H(16) 0.967 1_555 1_555 no C(20) C(21) 1.541(4) 1_555 1_555 yes C(21) C(22) 1.529(4) 1_555 1_555 yes C(21) C(34) 1.527(4) 1_555 1_555 yes C(22) C(23) 1.377(5) 1_555 1_555 yes C(22) C(27) 1.420(4) 1_555 1_555 yes C(23) C(24) 1.386(5) 1_555 1_555 yes C(23) H(17) 1.049 1_555 1_555 no C(24) C(25) 1.387(6) 1_555 1_555 yes C(24) H(18) 0.929 1_555 1_555 no C(25) C(26) 1.369(6) 1_555 1_555 yes C(25) H(19) 1.033 1_555 1_555 no C(26) C(27) 1.384(5) 1_555 1_555 yes C(26) H(20) 0.948 1_555 1_555 no C(27) C(28) 1.499(5) 1_555 1_555 yes C(28) C(29) 1.505(5) 1_555 1_555 yes C(28) H(21) 1.037 1_555 1_555 no C(29) C(30) 1.377(5) 1_555 1_555 yes C(29) C(34) 1.413(4) 1_555 1_555 yes C(30) C(31) 1.401(6) 1_555 1_555 yes C(30) H(22) 0.952 1_555 1_555 no C(31) C(32) 1.377(6) 1_555 1_555 yes C(31) H(23) 1.015 1_555 1_555 no C(32) C(33) 1.389(5) 1_555 1_555 yes C(32) H(24) 1.084 1_555 1_555 no C(33) C(34) 1.378(5) 1_555 1_555 yes C(33) H(25) 1.082 1_555 1_555 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 C(1) N(1) C(9) 117.6(3) 1_555 1_555 1_555 yes C(1) N(1) C(20) 127.7(3) 1_555 1_555 1_555 yes C(9) N(1) C(20) 114.3(3) 1_555 1_555 1_555 yes N(1) C(1) C(2) 112.7(3) 1_555 1_555 1_555 yes N(1) C(1) C(3) 106.8(3) 1_555 1_555 1_555 yes N(1) C(1) H(1) 102.3(3) 1_555 1_555 1_555 no C(2) C(1) C(3) 115.6(3) 1_555 1_555 1_555 yes C(2) C(1) H(1) 105.6(3) 1_555 1_555 1_555 no C(3) C(1) H(1) 113.1(3) 1_555 1_555 1_555 no C(1) C(2) H(2) 113.5(4) 1_555 1_555 1_555 no C(1) C(2) H(3) 114.1(4) 1_555 1_555 1_555 no C(1) C(2) H(4) 110.1(3) 1_555 1_555 1_555 no H(2) C(2) H(3) 108.6(4) 1_555 1_555 1_555 no H(2) C(2) H(4) 99.3(3) 1_555 1_555 1_555 no H(3) C(2) H(4) 110.3(4) 1_555 1_555 1_555 no C(1) C(3) C(4) 119.7(4) 1_555 1_555 1_555 yes C(1) C(3) C(8) 121.4(4) 1_555 1_555 1_555 yes C(4) C(3) C(8) 118.8(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 120.6(4) 1_555 1_555 1_555 yes C(3) C(4) H(5) 119.9(4) 1_555 1_555 1_555 no C(5) C(4) H(5) 119.2(4) 1_555 1_555 1_555 no C(4) C(5) C(6) 120.6(4) 1_555 1_555 1_555 yes C(4) C(5) H(6) 116.2(5) 1_555 1_555 1_555 no C(6) C(5) H(6) 123.1(5) 1_555 1_555 1_555 no C(5) C(6) C(7) 118.8(4) 1_555 1_555 1_555 yes C(5) C(6) H(7) 129.5(5) 1_555 1_555 1_555 no C(7) C(6) H(7) 111.5(4) 1_555 1_555 1_555 no C(6) C(7) C(8) 120.6(4) 1_555 1_555 1_555 yes C(6) C(7) H(8) 114.1(4) 1_555 1_555 1_555 no C(8) C(7) H(8) 125.3(4) 1_555 1_555 1_555 no C(3) C(8) C(7) 120.5(4) 1_555 1_555 1_555 yes C(3) C(8) H(9) 122.7(4) 1_555 1_555 1_555 no C(7) C(8) H(9) 116.3(4) 1_555 1_555 1_555 no O(1) C(9) N(1) 125.1(3) 1_555 1_555 1_555 yes O(1) C(9) C(10) 125.7(3) 1_555 1_555 1_555 yes N(1) C(9) C(10) 109.2(3) 1_555 1_555 1_555 yes C(9) C(10) C(11) 110.8(3) 1_555 1_555 1_555 yes C(9) C(10) C(19) 108.6(3) 1_555 1_555 1_555 yes C(9) C(10) C(21) 103.9(3) 1_555 1_555 1_555 yes C(11) C(10) C(19) 109.4(3) 1_555 1_555 1_555 yes C(11) C(10) C(21) 110.4(3) 1_555 1_555 1_555 yes C(19) C(10) C(21) 113.6(3) 1_555 1_555 1_555 yes C(10) C(11) C(12) 125.2(3) 1_555 1_555 1_555 yes C(10) C(11) C(16) 114.3(3) 1_555 1_555 1_555 yes C(12) C(11) C(16) 120.3(4) 1_555 1_555 1_555 yes C(11) C(12) C(13) 120.9(4) 1_555 1_555 1_555 yes C(11) C(12) H(10) 120.1(3) 1_555 1_555 1_555 no C(13) C(12) H(10) 117.7(4) 1_555 1_555 1_555 no C(12) C(13) C(14) 119.9(4) 1_555 1_555 1_555 yes C(12) C(13) H(11) 120.9(5) 1_555 1_555 1_555 no C(14) C(13) H(11) 119.1(4) 1_555 1_555 1_555 no C(13) C(14) C(15) 119.4(4) 1_555 1_555 1_555 yes C(13) C(14) H(12) 118.1(5) 1_555 1_555 1_555 no C(15) C(14) H(12) 122.4(5) 1_555 1_555 1_555 no C(14) C(15) C(16) 121.9(4) 1_555 1_555 1_555 yes C(14) C(15) H(13) 123.0(5) 1_555 1_555 1_555 no C(16) C(15) H(13) 115.1(5) 1_555 1_555 1_555 no C(11) C(16) C(15) 117.7(4) 1_555 1_555 1_555 yes C(11) C(16) C(17) 117.3(3) 1_555 1_555 1_555 yes C(15) C(16) C(17) 124.9(4) 1_555 1_555 1_555 yes C(16) C(17) C(18) 109.3(3) 1_555 1_555 1_555 yes C(16) C(17) C(28) 111.0(3) 1_555 1_555 1_555 yes C(16) C(17) H(14) 111.2(4) 1_555 1_555 1_555 no C(18) C(17) C(28) 110.6(3) 1_555 1_555 1_555 yes C(18) C(17) H(14) 105.7(4) 1_555 1_555 1_555 no C(28) C(17) H(14) 109.0(4) 1_555 1_555 1_555 no C(17) C(18) C(19) 118.0(3) 1_555 1_555 1_555 yes C(17) C(18) H(15) 116.9(4) 1_555 1_555 1_555 no C(19) C(18) H(15) 124.6(4) 1_555 1_555 1_555 no C(10) C(19) C(18) 117.9(4) 1_555 1_555 1_555 yes C(10) C(19) H(16) 114.2(3) 1_555 1_555 1_555 no C(18) C(19) H(16) 127.7(4) 1_555 1_555 1_555 no O(2) C(20) N(1) 125.8(3) 1_555 1_555 1_555 yes O(2) C(20) C(21) 125.1(3) 1_555 1_555 1_555 yes N(1) C(20) C(21) 109.1(3) 1_555 1_555 1_555 yes C(10) C(21) C(20) 103.4(3) 1_555 1_555 1_555 yes C(10) C(21) C(22) 112.0(3) 1_555 1_555 1_555 yes C(10) C(21) C(34) 113.4(2) 1_555 1_555 1_555 yes C(20) C(21) C(22) 110.7(3) 1_555 1_555 1_555 yes C(20) C(21) C(34) 110.3(3) 1_555 1_555 1_555 yes C(22) C(21) C(34) 107.1(3) 1_555 1_555 1_555 yes C(21) C(22) C(23) 124.9(3) 1_555 1_555 1_555 yes C(21) C(22) C(27) 114.9(3) 1_555 1_555 1_555 yes C(23) C(22) C(27) 120.2(3) 1_555 1_555 1_555 yes C(22) C(23) C(24) 120.2(4) 1_555 1_555 1_555 yes C(22) C(23) H(17) 120.1(3) 1_555 1_555 1_555 no C(24) C(23) H(17) 119.7(4) 1_555 1_555 1_555 no C(23) C(24) C(25) 120.2(4) 1_555 1_555 1_555 yes C(23) C(24) H(18) 120.5(4) 1_555 1_555 1_555 no C(25) C(24) H(18) 118.5(4) 1_555 1_555 1_555 no C(24) C(25) C(26) 119.6(4) 1_555 1_555 1_555 yes C(24) C(25) H(19) 126.3(5) 1_555 1_555 1_555 no C(26) C(25) H(19) 113.3(4) 1_555 1_555 1_555 no C(25) C(26) C(27) 122.0(4) 1_555 1_555 1_555 yes C(25) C(26) H(20) 119.8(4) 1_555 1_555 1_555 no C(27) C(26) H(20) 118.1(4) 1_555 1_555 1_555 no C(22) C(27) C(26) 117.9(4) 1_555 1_555 1_555 yes C(22) C(27) C(28) 117.7(3) 1_555 1_555 1_555 yes C(26) C(27) C(28) 124.3(4) 1_555 1_555 1_555 yes C(17) C(28) C(27) 113.7(3) 1_555 1_555 1_555 yes C(17) C(28) C(29) 111.7(3) 1_555 1_555 1_555 yes C(17) C(28) H(21) 113.0(3) 1_555 1_555 1_555 no C(27) C(28) C(29) 107.7(3) 1_555 1_555 1_555 yes C(27) C(28) H(21) 106.2(3) 1_555 1_555 1_555 no C(29) C(28) H(21) 103.8(3) 1_555 1_555 1_555 no C(28) C(29) C(30) 123.3(3) 1_555 1_555 1_555 yes C(28) C(29) C(34) 117.2(3) 1_555 1_555 1_555 yes C(30) C(29) C(34) 119.5(4) 1_555 1_555 1_555 yes C(29) C(30) C(31) 120.6(4) 1_555 1_555 1_555 yes C(29) C(30) H(22) 116.6(4) 1_555 1_555 1_555 no C(31) C(30) H(22) 121.7(4) 1_555 1_555 1_555 no C(30) C(31) C(32) 119.7(4) 1_555 1_555 1_555 yes C(30) C(31) H(23) 116.7(4) 1_555 1_555 1_555 no C(32) C(31) H(23) 123.6(5) 1_555 1_555 1_555 no C(31) C(32) C(33) 119.8(4) 1_555 1_555 1_555 yes C(31) C(32) H(24) 117.6(4) 1_555 1_555 1_555 no C(33) C(32) H(24) 122.4(4) 1_555 1_555 1_555 no C(32) C(33) C(34) 121.1(4) 1_555 1_555 1_555 yes C(32) C(33) H(25) 120.9(4) 1_555 1_555 1_555 no C(34) C(33) H(25) 118.0(3) 1_555 1_555 1_555 no C(21) C(34) C(29) 115.7(3) 1_555 1_555 1_555 yes C(21) C(34) C(33) 125.2(3) 1_555 1_555 1_555 yes C(29) C(34) C(33) 119.2(4) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 O(1) C(23) 3.393(4) 1_555 2_554 ? O(1) C(32) 3.473(5) 1_555 1_554 ? O(1) C(24) 3.488(5) 1_555 2_554 ? O(2) C(19) 3.402(4) 1_555 2_555 ? O(2) C(23) 3.526(5) 1_555 2_555 ? O(2) C(9) 3.543(4) 1_555 2_555 ? #------------------------------------------------------------------------------ _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_contact_author ; ENTER NAME ENTER ADDRESS ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_email ' ENTER EMAIL ADDRESS ' loop_ _publ_author_name _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS ADDRESS ; _publ_section_title ; ENTER SECTION TITLE ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ;