data_2b_I3 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H20 I4 N2' _chemical_formula_iupac ? _chemical_formula_weight 892.06 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.3087(2) _cell_length_b 22.6560(7) _cell_length_c 14.9664(5) _cell_angle_alpha 90 _cell_angle_beta 97.1320(10) _cell_angle_gamma 90 _cell_volume 2795.51(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9136 _cell_measurement_theta_min 3.5586 _cell_measurement_theta_max 68.1554 _cell_measurement_temperature 173 _exptl_crystal_description Block _exptl_crystal_colour purple _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 2.120 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1656 _exptl_absorpt_coefficient_mu 35.153 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'SADABS (Sheldrick 1996)' _exptl_absorpt_correction_T_min 0.06 _exptl_absorpt_correction_T_max 0.13 _exptl_special_details 'SADABS (Sheldrick 1996)' _diffrn_ambient_temperature 173 _diffrn_source 'Bruker TXS fine-focus rotating anode' _diffrn_source_type ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator 'Bruker Helios multilayer confocal mirror' _diffrn_measurement_device_type 'Bruker APEXII Ultra CCD area detector' _diffrn_measurement_method 'Phi and Omega scans' _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 33394 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_theta_min 3.558 _diffrn_reflns_theta_max 68.208 _diffrn_reflns_theta_full 68.208 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 17 _refine_special_details ; ; _reflns_number_total 5052 _reflns_number_gt 5006 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_gt 0.0937 _refine_ls_wR_factor_ref 0.0940 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_number_reflns 5052 _refine_ls_number_parameters 308 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+11.2058P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.408 _refine_diff_density_min -1.490 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection 'APEX2 (Bruker AXS, 2006)' _computing_cell_refinement 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_data_reduction 'SAINT V8.34A (Bruker AXS Inc., 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'XSHEL (Bruker AXS,2002)' _computing_publication_material 'XCIF (Bruker AXS, 2001)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.8612(9) 0.4597(3) 0.4044(5) 0.0554(18) Uani d . . . 1 . . H H1A 0.7863 0.4372 0.3615 0.083 Uiso calc U . R 1 . . H H1B 0.88 0.4382 0.4616 0.083 Uiso calc U . R 1 . . H H1C 0.9644 0.4649 0.38 0.083 Uiso calc U . R 1 . . C C2 0.7880(6) 0.5198(2) 0.4201(4) 0.0340(12) Uani d . . . 1 . . C C3 0.6948(6) 0.5277(2) 0.4897(4) 0.0323(11) Uani d . . . 1 . . H H3 0.6827 0.4961 0.53 0.039 Uiso calc U . R 1 . . C C4 0.6183(5) 0.5814(2) 0.5015(3) 0.0248(9) Uani d . . . 1 . . H H4 0.5544 0.5862 0.5493 0.03 Uiso calc U . R 1 . . C C5 0.6359(5) 0.62751(18) 0.4432(3) 0.0203(9) Uani d . . . 1 . . C C6 0.7347(6) 0.6209(2) 0.3752(3) 0.0272(10) Uani d . . . 1 . . H H6 0.7509 0.653 0.3365 0.033 Uiso calc U . R 1 . . C C7 0.8093(6) 0.5669(2) 0.3646(4) 0.0322(11) Uani d . . . 1 . . H H7 0.8762 0.5623 0.318 0.039 Uiso calc U . R 1 . . C C8 0.5447(5) 0.68338(18) 0.4508(3) 0.0181(8) Uani d . . . 1 . . C C9 0.3888(5) 0.69153(18) 0.4173(3) 0.0203(9) Uani d . . . 1 . . C C10 0.3060(5) 0.74689(19) 0.4232(3) 0.0203(9) Uani d . . . 1 . . C C11 0.1427(6) 0.7553(2) 0.3880(3) 0.0282(10) Uani d . . . 1 . . H H11 0.0815 0.7229 0.362 0.034 Uiso calc U . R 1 . . C C12 0.0701(6) 0.8097(2) 0.3906(4) 0.0361(12) Uani d . . . 1 . . H H12 -0.0402 0.8145 0.366 0.043 Uiso calc U . R 1 . . C C13 0.1579(6) 0.8580(2) 0.4292(4) 0.0360(12) Uani d . . . 1 . . H H13 0.1082 0.8958 0.4293 0.043 Uiso calc U . R 1 . . C C14 0.3167(6) 0.8508(2) 0.4671(4) 0.0314(11) Uani d . . . 1 . . H H14 0.3752 0.8834 0.4946 0.038 Uiso calc U . R 1 . . C C15 0.3929(5) 0.79519(19) 0.4653(3) 0.0206(9) Uani d . . . 1 . . C C16 0.5574(5) 0.78513(18) 0.5022(3) 0.0198(9) Uani d . . . 1 . . C C17 0.8110(5) 0.79029(19) 0.5724(3) 0.0221(9) Uani d . . . 1 . . C C18 0.9543(6) 0.8093(2) 0.6212(4) 0.0298(10) Uani d . . . 1 . . H H18 0.968 0.8488 0.6421 0.036 Uiso calc U . R 1 . . C C19 1.0754(6) 0.7680(2) 0.6377(4) 0.0340(11) Uani d . . . 1 . . H H19 1.1761 0.7791 0.6705 0.041 Uiso calc U . R 1 . . C C20 1.0536(6) 0.7095(2) 0.6069(4) 0.0324(11) Uani d . . . 1 . . H H20 1.1399 0.6821 0.6198 0.039 Uiso calc U . R 1 . . C C21 0.9109(6) 0.6907(2) 0.5587(3) 0.0264(10) Uani d . . . 1 . . H H21 0.8965 0.651 0.5389 0.032 Uiso calc U . R 1 . . C C22 0.7877(5) 0.73292(19) 0.5401(3) 0.0190(8) Uani d . . . 1 . . C C23 0.6492(5) 0.88226(18) 0.5738(3) 0.0203(9) Uani d . . . 1 . . C C24 0.7148(6) 0.9259(2) 0.5244(3) 0.0244(9) Uani d . . . 1 . . H H24 0.7681 0.9163 0.4738 0.029 Uiso calc U . R 1 . . C C25 0.7004(6) 0.9840(2) 0.5509(4) 0.0291(10) Uani d . . . 1 . . H H25 0.7428 1.0148 0.5176 0.035 Uiso calc U . R 1 . . C C26 0.6250(6) 0.9977(2) 0.6254(4) 0.0286(10) Uani d . . . 1 . . H H26 0.6167 1.0377 0.6432 0.034 Uiso calc U . R 1 . . C C27 0.5620(6) 0.9537(2) 0.6740(3) 0.0306(10) Uani d . . . 1 . . H H27 0.5103 0.9634 0.7252 0.037 Uiso calc U . R 1 . . C C28 0.5737(6) 0.8950(2) 0.6481(4) 0.0299(11) Uani d . . . 1 . . H H28 0.5304 0.8643 0.6812 0.036 Uiso calc U . R 1 . . I I1 0.27094(3) 0.62170(2) 0.34169(2) 0.02551(10) Uani d . . . 1 . . I I2 0.11288(4) 0.50626(2) 0.18497(3) 0.04156(12) Uani d . . . 1 . . I I3 0.29822(4) 0.39939(2) 0.23676(2) 0.03056(11) Uani d . . . 1 . . I I4 0.47020(5) 0.28791(2) 0.27448(3) 0.04891(13) Uani d . . . 1 . . N N1 0.6283(4) 0.73092(15) 0.4952(3) 0.0185(7) Uani d . . . 1 . . N N2 0.6675(4) 0.82124(16) 0.5472(3) 0.0219(8) Uani d . . . 1 . . 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 C1 0.051(4) 0.031(3) 0.081(5) 0.024(3) -0.006(3) -0.010(3) C2 0.025(2) 0.023(2) 0.050(3) 0.008(2) -0.011(2) -0.008(2) C3 0.030(3) 0.018(2) 0.046(3) 0.0016(19) -0.005(2) 0.007(2) C4 0.021(2) 0.021(2) 0.031(2) -0.0011(18) -0.0039(18) 0.0009(18) C5 0.014(2) 0.016(2) 0.029(2) 0.0004(16) -0.0056(17) -0.0041(17) C6 0.024(2) 0.026(2) 0.032(3) 0.0025(18) 0.0019(19) 0.0005(19) C7 0.023(2) 0.035(3) 0.038(3) 0.009(2) 0.000(2) -0.006(2) C8 0.020(2) 0.0127(18) 0.022(2) -0.0011(16) 0.0007(16) -0.0008(16) C9 0.020(2) 0.0138(19) 0.026(2) -0.0028(16) -0.0020(17) 0.0002(16) C10 0.017(2) 0.017(2) 0.027(2) 0.0016(16) 0.0002(17) 0.0036(17) C11 0.019(2) 0.025(2) 0.039(3) -0.0004(18) -0.0049(19) 0.000(2) C12 0.020(2) 0.031(3) 0.054(3) 0.009(2) -0.010(2) 0.005(2) C13 0.021(2) 0.019(2) 0.064(4) 0.0089(19) -0.012(2) 0.004(2) C14 0.025(2) 0.016(2) 0.051(3) 0.0024(18) -0.008(2) 0.000(2) C15 0.019(2) 0.017(2) 0.025(2) 0.0016(16) -0.0004(17) 0.0019(16) C16 0.020(2) 0.0128(19) 0.027(2) 0.0016(16) 0.0025(17) 0.0026(16) C17 0.018(2) 0.016(2) 0.030(2) 0.0007(16) -0.0022(18) 0.0009(17) C18 0.026(2) 0.019(2) 0.043(3) -0.0048(18) -0.001(2) -0.006(2) C19 0.019(2) 0.033(3) 0.046(3) -0.001(2) -0.010(2) -0.006(2) C20 0.021(2) 0.029(3) 0.043(3) 0.0053(19) -0.010(2) -0.003(2) C21 0.018(2) 0.018(2) 0.041(3) 0.0044(17) -0.0040(19) -0.0028(19) C22 0.014(2) 0.017(2) 0.026(2) -0.0011(16) -0.0020(16) 0.0009(16) C23 0.018(2) 0.0127(19) 0.029(2) 0.0004(15) -0.0044(17) -0.0033(16) C24 0.024(2) 0.019(2) 0.029(2) 0.0023(17) -0.0016(18) -0.0019(18) C25 0.031(3) 0.014(2) 0.041(3) -0.0023(18) -0.002(2) 0.0024(19) C26 0.024(2) 0.019(2) 0.039(3) 0.0045(18) -0.009(2) -0.0043(19) C27 0.031(3) 0.027(2) 0.032(3) 0.012(2) 0.002(2) -0.005(2) C28 0.028(2) 0.019(2) 0.042(3) 0.0025(19) 0.003(2) 0.003(2) I1 0.02131(16) 0.01679(16) 0.03540(18) -0.00136(10) -0.00846(12) -0.00212(10) I2 0.02860(19) 0.0407(2) 0.0530(2) 0.00463(13) -0.00411(15) -0.01805(15) I3 0.02377(17) 0.03610(19) 0.03089(18) -0.00777(12) -0.00027(12) -0.00500(12) I4 0.0524(2) 0.0500(2) 0.0477(2) 0.01460(17) 0.01959(18) 0.01187(17) N1 0.0154(17) 0.0121(16) 0.0271(19) 0.0009(13) -0.0008(14) -0.0011(14) N2 0.0168(17) 0.0128(17) 0.035(2) 0.0016(14) -0.0016(15) -0.0006(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.523(7) ? C1 H1A . 0.98 ? C1 H1B . 0.98 ? C1 H1C . 0.98 ? C2 C7 . 1.376(8) ? C2 C3 . 1.385(8) ? C3 C4 . 1.393(7) ? C3 H3 . 0.95 ? C4 C5 . 1.380(7) ? C4 H4 . 0.95 ? C5 C6 . 1.392(7) ? C5 C8 . 1.487(6) ? C6 C7 . 1.390(7) ? C6 H6 . 0.95 ? C7 H7 . 0.95 ? C8 C9 . 1.343(6) ? C8 N1 . 1.403(5) ? C9 C10 . 1.439(6) ? C9 I1 . 2.113(4) ? C10 C11 . 1.406(6) ? C10 C15 . 1.415(6) ? C11 C12 . 1.374(7) ? C11 H11 . 0.95 ? C12 C13 . 1.400(8) ? C12 H12 . 0.95 ? C13 C14 . 1.380(7) ? C13 H13 . 0.95 ? C14 C15 . 1.411(6) ? C14 H14 . 0.95 ? C15 C16 . 1.428(6) ? C16 N2 . 1.345(6) ? C16 N1 . 1.372(5) ? C17 C18 . 1.385(7) ? C17 C22 . 1.392(6) ? C17 N2 . 1.394(6) ? C18 C19 . 1.374(7) ? C18 H18 . 0.95 ? C19 C20 . 1.407(7) ? C19 H19 . 0.95 ? C20 C21 . 1.376(7) ? C20 H20 . 0.95 ? C21 C22 . 1.403(6) ? C21 H21 . 0.95 ? C22 N1 . 1.409(5) ? C23 C28 . 1.374(7) ? C23 C24 . 1.386(7) ? C23 N2 . 1.452(5) ? C24 C25 . 1.384(6) ? C24 H24 . 0.95 ? C25 C26 . 1.379(8) ? C25 H25 . 0.95 ? C26 C27 . 1.375(8) ? C26 H26 . 0.95 ? C27 C28 . 1.393(7) ? C27 H27 . 0.95 ? C28 H28 . 0.95 ? I2 I3 . 2.9221(5) ? I3 I4 . 2.9220(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 H1A . . 109.5 ? C2 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? C2 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? C7 C2 C3 . . 118.7(4) ? C7 C2 C1 . . 121.0(6) ? C3 C2 C1 . . 120.2(5) ? C2 C3 C4 . . 120.9(5) ? C2 C3 H3 . . 119.5 ? C4 C3 H3 . . 119.5 ? C5 C4 C3 . . 119.7(5) ? C5 C4 H4 . . 120.1 ? C3 C4 H4 . . 120.1 ? C4 C5 C6 . . 119.9(4) ? C4 C5 C8 . . 120.0(4) ? C6 C5 C8 . . 120.0(4) ? C7 C6 C5 . . 119.4(5) ? C7 C6 H6 . . 120.3 ? C5 C6 H6 . . 120.3 ? C2 C7 C6 . . 121.3(5) ? C2 C7 H7 . . 119.4 ? C6 C7 H7 . . 119.4 ? C9 C8 N1 . . 118.0(4) ? C9 C8 C5 . . 124.5(4) ? N1 C8 C5 . . 117.5(4) ? C8 C9 C10 . . 122.9(4) ? C8 C9 I1 . . 117.3(3) ? C10 C9 I1 . . 119.5(3) ? C11 C10 C15 . . 118.4(4) ? C11 C10 C9 . . 122.8(4) ? C15 C10 C9 . . 118.7(4) ? C12 C11 C10 . . 121.2(5) ? C12 C11 H11 . . 119.4 ? C10 C11 H11 . . 119.4 ? C11 C12 C13 . . 120.3(4) ? C11 C12 H12 . . 119.9 ? C13 C12 H12 . . 119.9 ? C14 C13 C12 . . 120.0(4) ? C14 C13 H13 . . 120.0 ? C12 C13 H13 . . 120.0 ? C13 C14 C15 . . 120.4(4) ? C13 C14 H14 . . 119.8 ? C15 C14 H14 . . 119.8 ? C14 C15 C10 . . 119.6(4) ? C14 C15 C16 . . 123.0(4) ? C10 C15 C16 . . 117.4(4) ? N2 C16 N1 . . 108.1(4) ? N2 C16 C15 . . 131.0(4) ? N1 C16 C15 . . 120.9(4) ? C18 C17 C22 . . 123.1(4) ? C18 C17 N2 . . 129.5(4) ? C22 C17 N2 . . 107.3(4) ? C19 C18 C17 . . 116.5(4) ? C19 C18 H18 . . 121.8 ? C17 C18 H18 . . 121.8 ? C18 C19 C20 . . 121.4(4) ? C18 C19 H19 . . 119.3 ? C20 C19 H19 . . 119.3 ? C21 C20 C19 . . 122.0(4) ? C21 C20 H20 . . 119.0 ? C19 C20 H20 . . 119.0 ? C20 C21 C22 . . 117.0(4) ? C20 C21 H21 . . 121.5 ? C22 C21 H21 . . 121.5 ? C17 C22 C21 . . 120.0(4) ? C17 C22 N1 . . 106.1(4) ? C21 C22 N1 . . 133.8(4) ? C28 C23 C24 . . 122.1(4) ? C28 C23 N2 . . 119.7(4) ? C24 C23 N2 . . 118.2(4) ? C25 C24 C23 . . 118.2(5) ? C25 C24 H24 . . 120.9 ? C23 C24 H24 . . 120.9 ? C26 C25 C24 . . 120.6(5) ? C26 C25 H25 . . 119.7 ? C24 C25 H25 . . 119.7 ? C27 C26 C25 . . 120.4(4) ? C27 C26 H26 . . 119.8 ? C25 C26 H26 . . 119.8 ? C26 C27 C28 . . 120.1(5) ? C26 C27 H27 . . 120.0 ? C28 C27 H27 . . 120.0 ? C23 C28 C27 . . 118.7(5) ? C23 C28 H28 . . 120.7 ? C27 C28 H28 . . 120.7 ? I4 I3 I2 . . 175.126(16) ? C16 N1 C8 . . 122.0(4) ? C16 N1 C22 . . 108.8(3) ? C8 N1 C22 . . 129.1(4) ? C16 N2 C17 . . 109.6(4) ? C16 N2 C23 . . 128.9(4) ? C17 N2 C23 . . 121.3(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C7 C2 C3 C4 . . . . 2.5(7) ? C1 C2 C3 C4 . . . . -175.8(5) ? C2 C3 C4 C5 . . . . -0.2(7) ? C3 C4 C5 C6 . . . . -2.4(7) ? C3 C4 C5 C8 . . . . 175.3(4) ? C4 C5 C6 C7 . . . . 2.7(7) ? C8 C5 C6 C7 . . . . -175.0(4) ? C3 C2 C7 C6 . . . . -2.3(8) ? C1 C2 C7 C6 . . . . 176.0(5) ? C5 C6 C7 C2 . . . . -0.3(8) ? C4 C5 C8 C9 . . . . -80.7(6) ? C6 C5 C8 C9 . . . . 97.0(6) ? C4 C5 C8 N1 . . . . 100.2(5) ? C6 C5 C8 N1 . . . . -82.1(5) ? N1 C8 C9 C10 . . . . 1.4(7) ? C5 C8 C9 C10 . . . . -177.8(4) ? N1 C8 C9 I1 . . . . 175.2(3) ? C5 C8 C9 I1 . . . . -4.0(6) ? C8 C9 C10 C11 . . . . -180.0(5) ? I1 C9 C10 C11 . . . . 6.3(6) ? C8 C9 C10 C15 . . . . 0.8(7) ? I1 C9 C10 C15 . . . . -172.9(3) ? C15 C10 C11 C12 . . . . 2.8(8) ? C9 C10 C11 C12 . . . . -176.4(5) ? C10 C11 C12 C13 . . . . -0.5(9) ? C11 C12 C13 C14 . . . . -1.8(9) ? C12 C13 C14 C15 . . . . 1.6(9) ? C13 C14 C15 C10 . . . . 0.8(8) ? C13 C14 C15 C16 . . . . 179.1(5) ? C11 C10 C15 C14 . . . . -2.9(7) ? C9 C10 C15 C14 . . . . 176.3(4) ? C11 C10 C15 C16 . . . . 178.7(4) ? C9 C10 C15 C16 . . . . -2.1(6) ? C14 C15 C16 N2 . . . . 3.5(8) ? C10 C15 C16 N2 . . . . -178.2(5) ? C14 C15 C16 N1 . . . . -177.1(5) ? C10 C15 C16 N1 . . . . 1.3(6) ? C22 C17 C18 C19 . . . . -0.6(8) ? N2 C17 C18 C19 . . . . 178.5(5) ? C17 C18 C19 C20 . . . . -0.4(8) ? C18 C19 C20 C21 . . . . 0.3(9) ? C19 C20 C21 C22 . . . . 0.9(8) ? C18 C17 C22 C21 . . . . 1.9(7) ? N2 C17 C22 C21 . . . . -177.4(4) ? C18 C17 C22 N1 . . . . 179.6(5) ? N2 C17 C22 N1 . . . . 0.3(5) ? C20 C21 C22 C17 . . . . -1.9(7) ? C20 C21 C22 N1 . . . . -178.9(5) ? C28 C23 C24 C25 . . . . -1.1(7) ? N2 C23 C24 C25 . . . . -178.6(4) ? C23 C24 C25 C26 . . . . 1.0(7) ? C24 C25 C26 C27 . . . . -0.5(7) ? C25 C26 C27 C28 . . . . -0.1(7) ? C24 C23 C28 C27 . . . . 0.5(7) ? N2 C23 C28 C27 . . . . 178.0(4) ? C26 C27 C28 C23 . . . . 0.0(7) ? N2 C16 N1 C8 . . . . -179.5(4) ? C15 C16 N1 C8 . . . . 0.9(6) ? N2 C16 N1 C22 . . . . 1.8(5) ? C15 C16 N1 C22 . . . . -177.8(4) ? C9 C8 N1 C16 . . . . -2.3(6) ? C5 C8 N1 C16 . . . . 176.9(4) ? C9 C8 N1 C22 . . . . 176.2(4) ? C5 C8 N1 C22 . . . . -4.6(7) ? C17 C22 N1 C16 . . . . -1.3(5) ? C21 C22 N1 C16 . . . . 176.0(5) ? C17 C22 N1 C8 . . . . -179.9(4) ? C21 C22 N1 C8 . . . . -2.6(8) ? N1 C16 N2 C17 . . . . -1.6(5) ? C15 C16 N2 C17 . . . . 177.9(5) ? N1 C16 N2 C23 . . . . -178.0(4) ? C15 C16 N2 C23 . . . . 1.5(8) ? C18 C17 N2 C16 . . . . -178.4(5) ? C22 C17 N2 C16 . . . . 0.8(5) ? C18 C17 N2 C23 . . . . -1.7(8) ? C22 C17 N2 C23 . . . . 177.6(4) ? C28 C23 N2 C16 . . . . 79.1(6) ? C24 C23 N2 C16 . . . . -103.3(6) ? C28 C23 N2 C17 . . . . -97.0(5) ? C24 C23 N2 C17 . . . . 80.6(6) ?