data_2203351 loop_ _publ_author_name 'Aris, Damian R.' 'Barker, James' 'Errington, William' 'Wallbridge, Malcolm G. H.' _publ_section_title ; Bis(N,N'-diphenylacetamidinato)ethylindium(III) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m302 _journal_page_last m303 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[In (C2 H5) (C14 H13 N2)2]' _chemical_formula_moiety 'C30 H31 In N4' _chemical_formula_sum 'C30 H31 In N4' _chemical_formula_weight 562.41 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 107.11(5) _cell_angle_beta 94.83(5) _cell_angle_gamma 111.92(4) _cell_formula_units_Z 2 _cell_length_a 10.056(4) _cell_length_b 12.014(7) _cell_length_c 12.842(8) _cell_measurement_reflns_used 18 _cell_measurement_temperature 240(2) _cell_measurement_theta_max 11 _cell_measurement_theta_min 10 _cell_volume 1342.3(15) _computing_cell_refinement 'Siemens P3R3 software' _computing_data_collection 'Siemens P3R3 software' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1994)' _computing_molecular_graphics 'SHELXTL/PC (Sheldick, 1994)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS90 (Sheldrick, 1990)' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Siemens P3/R3' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.076 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4504 _diffrn_reflns_theta_full 24.1 _diffrn_reflns_theta_max 24.1 _diffrn_reflns_theta_min 2.1 _diffrn_standards_decay_% 6 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.905 _exptl_absorpt_correction_T_max 0.792 _exptl_absorpt_correction_T_min 0.731 _exptl_absorpt_correction_type Gaussian _exptl_absorpt_process_details '(Alcock, 1970)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 576 _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.27 _refine_diff_density_max 1.15 _refine_diff_density_min -1.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.05 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 319 _refine_ls_number_reflns 4232 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.05 _refine_ls_R_factor_gt 0.048 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.2286P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.124 _reflns_number_gt 3640 _reflns_number_total 4232 _reflns_threshold_expression I>2\s(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _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 _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol In1 0.12291(4) 0.15701(3) 0.33165(3) 0.03694(15) Uani d . 1 . . In N1 0.1313(5) 0.0015(4) 0.1834(3) 0.0417(10) Uani d . 1 . . N N2 0.3051(4) 0.1979(4) 0.2382(3) 0.0404(9) Uani d . 1 . . N N3 0.0604(5) 0.3194(4) 0.3226(4) 0.0417(9) Uani d . 1 . . N N4 -0.1098(5) 0.1197(4) 0.2709(4) 0.0418(10) Uani d . 1 . . N C1 0.0576(5) -0.1319(5) 0.1198(4) 0.0407(11) Uani d . 1 . . C C2 0.0503(6) -0.2185(5) 0.1722(5) 0.0517(13) Uani d . 1 . . C H2 0.0992 -0.1887 0.2472 0.062 Uiso calc R 1 . . H C3 -0.0285(8) -0.3491(6) 0.1153(6) 0.0664(17) Uani d . 1 . . C H3 -0.0321 -0.4074 0.1515 0.08 Uiso calc R 1 . . H C4 -0.1017(7) -0.3935(6) 0.0052(6) 0.0678(18) Uani d . 1 . . C H4 -0.1557 -0.4819 -0.0335 0.081 Uiso calc R 1 . . H C5 -0.0950(7) -0.3073(6) -0.0474(5) 0.0625(16) Uani d . 1 . . C H5 -0.1455 -0.3371 -0.122 0.075 Uiso calc R 1 . . H C6 -0.0140(6) -0.1765(5) 0.0092(5) 0.0516(13) Uani d . 1 . . C H6 -0.0079 -0.1183 -0.0277 0.062 Uiso calc R 1 . . H C7 0.2542(5) 0.0804(5) 0.1657(4) 0.0384(11) Uani d . 1 . . C C8 0.3277(6) 0.0363(5) 0.0746(5) 0.0483(13) Uani d . 1 . . C H8A 0.2862 0.0414 0.006 0.072 Uiso calc R 1 . . H H8B 0.312 -0.0516 0.0627 0.072 Uiso calc R 1 . . H H8C 0.4323 0.0908 0.0962 0.072 Uiso calc R 1 . . H C9 0.4351(5) 0.3033(5) 0.2430(4) 0.0410(11) Uani d . 1 . . C C10 0.4667(6) 0.3394(5) 0.1516(5) 0.0497(13) Uani d . 1 . . C H10 0.4046 0.289 0.0806 0.06 Uiso calc R 1 . . H C11 0.5897(7) 0.4498(6) 0.1647(5) 0.0578(15) Uani d . 1 . . C H11 0.6119 0.4723 0.102 0.069 Uiso calc R 1 . . H C12 0.6793(6) 0.5264(5) 0.2681(6) 0.0572(15) Uani d . 1 . . C H12 0.7606 0.6023 0.2764 0.069 Uiso calc R 1 . . H C13 0.6495(6) 0.4917(5) 0.3604(5) 0.0526(14) Uani d . 1 . . C H13 0.711 0.5435 0.4313 0.063 Uiso calc R 1 . . H C14 0.5287(6) 0.3804(5) 0.3474(4) 0.0438(12) Uani d . 1 . . C H14 0.5094 0.3564 0.4098 0.053 Uiso calc R 1 . . H C15 -0.2522(6) 0.0191(5) 0.2433(4) 0.0412(11) Uani d . 1 . . C C16 -0.2677(7) -0.1050(5) 0.1908(5) 0.0526(14) Uani d . 1 . . C H16 -0.1861 -0.1195 0.1713 0.063 Uiso calc R 1 . . H C17 -0.4043(8) -0.2089(6) 0.1666(5) 0.0630(16) Uani d . 1 . . C H17 -0.4138 -0.293 0.1318 0.076 Uiso calc R 1 . . H C18 -0.5247(7) -0.1882(7) 0.1939(5) 0.0670(18) Uani d . 1 . . C H18 -0.6169 -0.2578 0.1755 0.08 Uiso calc R 1 . . H C19 -0.5100(7) -0.0663(7) 0.2478(6) 0.0641(16) Uani d . 1 . . C H19 -0.5922 -0.0525 0.2671 0.077 Uiso calc R 1 . . H C20 -0.3743(6) 0.0372(6) 0.2742(5) 0.0504(13) Uani d . 1 . . C H20 -0.3647 0.1203 0.3132 0.061 Uiso calc R 1 . . H C21 -0.0809(6) 0.2392(5) 0.2766(4) 0.0428(12) Uani d . 1 . . C C22 -0.1887(6) 0.2766(6) 0.2218(5) 0.0528(14) Uani d . 1 . . C H22A -0.1362 0.3427 0.1929 0.079 Uiso calc R 1 . . H H22B -0.2388 0.3089 0.2764 0.079 Uiso calc R 1 . . H H22C -0.2602 0.2021 0.161 0.079 Uiso calc R 1 . . H C23 0.1225(6) 0.4534(4) 0.3489(4) 0.0402(11) Uani d . 1 . . C C24 0.2687(6) 0.5140(5) 0.3427(4) 0.0474(12) Uani d . 1 . . C H24 0.3199 0.464 0.3159 0.057 Uiso calc R 1 . . H C25 0.3398(6) 0.6456(5) 0.3751(5) 0.0525(13) Uani d . 1 . . C H25 0.438 0.684 0.3696 0.063 Uiso calc R 1 . . H C26 0.2668(7) 0.7215(5) 0.4157(5) 0.0568(15) Uani d . 1 . . C H26 0.3156 0.8113 0.4395 0.068 Uiso calc R 1 . . H C27 0.1224(8) 0.6636(6) 0.4206(5) 0.0610(16) Uani d . 1 . . C H27 0.0718 0.7147 0.4459 0.073 Uiso calc R 1 . . H C28 0.0485(7) 0.5299(5) 0.3886(5) 0.0503(13) Uani d . 1 . . C H28 -0.0499 0.492 0.3939 0.06 Uiso calc R 1 . . H C29 0.1903(7) 0.1478(6) 0.4917(4) 0.0538(14) Uani d . 1 . . C H29A 0.2563 0.2343 0.5426 0.065 Uiso calc R 1 . . H H29B 0.1035 0.1178 0.5228 0.065 Uiso calc R 1 . . H C30 0.2663(10) 0.0614(8) 0.4864(6) 0.087(2) Uani d . 1 . . C H30A 0.1965 -0.0269 0.4475 0.13 Uiso calc R 1 . . H H30B 0.3073 0.0717 0.5616 0.13 Uiso calc R 1 . . H H30C 0.3447 0.0832 0.4468 0.13 Uiso calc R 1 . . H 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 In1 0.0373(2) 0.0339(2) 0.0448(2) 0.01784(15) 0.00913(15) 0.01713(15) N1 0.041(2) 0.041(2) 0.044(2) 0.018(2) 0.0085(19) 0.0137(19) N2 0.040(2) 0.032(2) 0.046(2) 0.0146(18) 0.0126(19) 0.0108(18) N3 0.042(2) 0.035(2) 0.055(2) 0.0193(19) 0.014(2) 0.0197(19) N4 0.039(2) 0.036(2) 0.053(2) 0.0178(19) 0.0094(19) 0.0168(19) C1 0.036(3) 0.040(3) 0.047(3) 0.019(2) 0.011(2) 0.013(2) C2 0.052(3) 0.045(3) 0.056(3) 0.017(3) 0.009(3) 0.018(3) C3 0.079(5) 0.039(3) 0.083(5) 0.020(3) 0.028(4) 0.027(3) C4 0.057(4) 0.039(3) 0.079(5) 0.004(3) 0.020(3) 0.001(3) C5 0.053(4) 0.062(4) 0.054(3) 0.019(3) 0.007(3) 0.004(3) C6 0.052(3) 0.053(3) 0.052(3) 0.024(3) 0.010(3) 0.018(3) C7 0.035(3) 0.043(3) 0.045(3) 0.022(2) 0.003(2) 0.021(2) C8 0.050(3) 0.049(3) 0.054(3) 0.028(3) 0.019(3) 0.016(2) C9 0.034(3) 0.039(3) 0.053(3) 0.021(2) 0.012(2) 0.014(2) C10 0.053(3) 0.050(3) 0.048(3) 0.022(3) 0.009(2) 0.020(2) C11 0.067(4) 0.051(3) 0.070(4) 0.030(3) 0.026(3) 0.032(3) C12 0.045(3) 0.037(3) 0.085(4) 0.014(3) 0.019(3) 0.019(3) C13 0.042(3) 0.046(3) 0.063(3) 0.021(3) 0.006(3) 0.008(3) C14 0.045(3) 0.038(3) 0.052(3) 0.022(2) 0.012(2) 0.013(2) C15 0.040(3) 0.047(3) 0.044(3) 0.023(2) 0.008(2) 0.019(2) C16 0.052(3) 0.049(3) 0.063(3) 0.022(3) 0.020(3) 0.025(3) C17 0.074(4) 0.044(3) 0.065(4) 0.017(3) 0.015(3) 0.021(3) C18 0.048(4) 0.068(4) 0.072(4) 0.003(3) 0.001(3) 0.037(3) C19 0.045(3) 0.084(5) 0.075(4) 0.029(3) 0.017(3) 0.041(4) C20 0.048(3) 0.055(3) 0.057(3) 0.026(3) 0.016(3) 0.026(3) C21 0.044(3) 0.051(3) 0.050(3) 0.031(3) 0.017(2) 0.022(2) C22 0.049(3) 0.061(3) 0.063(3) 0.033(3) 0.009(3) 0.029(3) C23 0.048(3) 0.036(3) 0.045(3) 0.022(2) 0.011(2) 0.020(2) C24 0.044(3) 0.047(3) 0.055(3) 0.023(2) 0.009(2) 0.019(2) C25 0.045(3) 0.047(3) 0.060(3) 0.013(3) 0.006(3) 0.022(3) C26 0.064(4) 0.043(3) 0.063(4) 0.021(3) 0.004(3) 0.021(3) C27 0.080(5) 0.054(3) 0.064(4) 0.044(3) 0.017(3) 0.019(3) C28 0.054(3) 0.054(3) 0.056(3) 0.031(3) 0.020(3) 0.025(3) C29 0.067(4) 0.059(3) 0.038(3) 0.029(3) 0.009(3) 0.018(3) C30 0.128(7) 0.093(5) 0.062(4) 0.074(5) 0.002(4) 0.029(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C29 In1 N4 . . 120.3(2) y C29 In1 N2 . . 113.2(2) y N4 In1 N2 . . 126.51(16) y C29 In1 N1 . . 114.18(19) y N4 In1 N1 . . 96.12(16) y N2 In1 N1 . . 58.22(15) y C29 In1 N3 . . 119.96(19) y N4 In1 N3 . . 58.75(15) y N2 In1 N3 . . 96.83(15) y N1 In1 N3 . . 125.80(15) y C7 N1 C1 . . 123.8(4) ? C7 N1 In1 . . 93.9(3) ? C1 N1 In1 . . 142.3(3) ? C7 N2 C9 . . 126.3(4) ? C7 N2 In1 . . 95.3(3) ? C9 N2 In1 . . 138.4(3) ? C21 N3 C23 . . 126.0(4) ? C21 N3 In1 . . 92.8(3) ? C23 N3 In1 . . 141.1(3) ? C21 N4 C15 . . 125.1(4) ? C21 N4 In1 . . 95.7(3) ? C15 N4 In1 . . 138.9(3) ? C2 C1 C6 . . 119.4(5) ? C2 C1 N1 . . 118.7(5) ? C6 C1 N1 . . 121.8(5) ? C1 C2 C3 . . 120.6(6) ? C1 C2 H2 . . 119.7 ? C3 C2 H2 . . 119.7 ? C4 C3 C2 . . 120.0(6) ? C4 C3 H3 . . 120 ? C2 C3 H3 . . 120 ? C5 C4 C3 . . 119.6(6) ? C5 C4 H4 . . 120.2 ? C3 C4 H4 . . 120.2 ? C4 C5 C6 . . 120.4(6) ? C4 C5 H5 . . 119.8 ? C6 C5 H5 . . 119.8 ? C1 C6 C5 . . 120.0(6) ? C1 C6 H6 . . 120 ? C5 C6 H6 . . 120 ? N2 C7 N1 . . 112.6(4) y N2 C7 C8 . . 124.6(5) ? N1 C7 C8 . . 122.8(5) ? C7 C8 H8A . . 109.5 ? C7 C8 H8B . . 109.5 ? H8A C8 H8B . . 109.5 ? C7 C8 H8C . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? C10 C9 C14 . . 118.7(5) ? C10 C9 N2 . . 123.4(5) ? C14 C9 N2 . . 117.7(5) ? C11 C10 C9 . . 120.1(5) ? C11 C10 H10 . . 119.9 ? C9 C10 H10 . . 119.9 ? C12 C11 C10 . . 120.8(6) ? C12 C11 H11 . . 119.6 ? C10 C11 H11 . . 119.6 ? C11 C12 C13 . . 119.9(5) ? C11 C12 H12 . . 120.1 ? C13 C12 H12 . . 120.1 ? C14 C13 C12 . . 119.6(5) ? C14 C13 H13 . . 120.2 ? C12 C13 H13 . . 120.2 ? C13 C14 C9 . . 120.9(5) ? C13 C14 H14 . . 119.5 ? C9 C14 H14 . . 119.5 ? C16 C15 C20 . . 118.3(5) ? C16 C15 N4 . . 117.8(5) ? C20 C15 N4 . . 123.6(5) ? C15 C16 C17 . . 120.4(6) ? C15 C16 H16 . . 119.8 ? C17 C16 H16 . . 119.8 ? C18 C17 C16 . . 120.1(6) ? C18 C17 H17 . . 120 ? C16 C17 H17 . . 120 ? C19 C18 C17 . . 120.0(6) ? C19 C18 H18 . . 120 ? C17 C18 H18 . . 120 ? C18 C19 C20 . . 120.3(6) ? C18 C19 H19 . . 119.9 ? C20 C19 H19 . . 119.9 ? C19 C20 C15 . . 120.8(6) ? C19 C20 H20 . . 119.6 ? C15 C20 H20 . . 119.6 ? N4 C21 N3 . . 112.4(4) y N4 C21 C22 . . 123.8(5) ? N3 C21 C22 . . 123.2(5) ? C21 C22 H22A . . 109.5 ? C21 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? C21 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? C24 C23 C28 . . 118.2(5) ? C24 C23 N3 . . 118.4(4) ? C28 C23 N3 . . 123.2(5) ? C25 C24 C23 . . 121.5(5) ? C25 C24 H24 . . 119.2 ? C23 C24 H24 . . 119.2 ? C24 C25 C26 . . 120.2(6) ? C24 C25 H25 . . 119.9 ? C26 C25 H25 . . 119.9 ? C27 C26 C25 . . 119.1(5) ? C27 C26 H26 . . 120.5 ? C25 C26 H26 . . 120.5 ? C26 C27 C28 . . 121.5(6) ? C26 C27 H27 . . 119.3 ? C28 C27 H27 . . 119.3 ? C23 C28 C27 . . 119.5(5) ? C23 C28 H28 . . 120.3 ? C27 C28 H28 . . 120.3 ? C30 C29 In1 . . 113.6(4) ? C30 C29 H29A . . 108.9 ? In1 C29 H29A . . 108.9 ? C30 C29 H29B . . 108.9 ? In1 C29 H29B . . 108.9 ? H29A C29 H29B . . 107.7 ? C29 C30 H30A . . 109.5 ? C29 C30 H30B . . 109.5 ? H30A C30 H30B . . 109.5 ? C29 C30 H30C . . 109.5 ? H30A C30 H30C . . 109.5 ? H30B C30 H30C . . 109.5 ? 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 In1 C29 . 2.157(5) y In1 N4 . 2.234(4) y In1 N2 . 2.255(4) y In1 N1 . 2.274(4) y In1 N3 . 2.292(4) y N1 C7 . 1.333(6) y N1 C1 . 1.424(6) ? N2 C7 . 1.315(6) y N2 C9 . 1.422(6) ? N3 C21 . 1.341(7) y N3 C23 . 1.411(6) ? N4 C21 . 1.331(6) y N4 C15 . 1.417(7) ? C1 C2 . 1.380(7) ? C1 C6 . 1.384(8) ? C2 C3 . 1.387(8) ? C2 H2 . 0.94 ? C3 C4 . 1.383(10) ? C3 H3 . 0.94 ? C4 C5 . 1.379(10) ? C4 H4 . 0.94 ? C5 C6 . 1.390(8) ? C5 H5 . 0.94 ? C6 H6 . 0.94 ? C7 C8 . 1.507(7) ? C8 H8A . 0.97 ? C8 H8B . 0.97 ? C8 H8C . 0.97 ? C9 C10 . 1.388(7) ? C9 C14 . 1.395(7) ? C10 C11 . 1.388(8) ? C10 H10 . 0.94 ? C11 C12 . 1.371(9) ? C11 H11 . 0.94 ? C12 C13 . 1.388(9) ? C12 H12 . 0.94 ? C13 C14 . 1.383(8) ? C13 H13 . 0.94 ? C14 H14 . 0.94 ? C15 C16 . 1.385(8) ? C15 C20 . 1.393(7) ? C16 C17 . 1.401(9) ? C16 H16 . 0.94 ? C17 C18 . 1.377(9) ? C17 H17 . 0.94 ? C18 C19 . 1.368(10) ? C18 H18 . 0.94 ? C19 C20 . 1.390(8) ? C19 H19 . 0.94 ? C20 H20 . 0.94 ? C21 C22 . 1.515(7) ? C22 H22A . 0.97 ? C22 H22B . 0.97 ? C22 H22C . 0.97 ? C23 C24 . 1.397(7) ? C23 C28 . 1.399(7) ? C24 C25 . 1.379(8) ? C24 H24 . 0.94 ? C25 C26 . 1.388(8) ? C25 H25 . 0.94 ? C26 C27 . 1.373(9) ? C26 H26 . 0.94 ? C27 C28 . 1.404(8) ? C27 H27 . 0.94 ? C28 H28 . 0.94 ? C29 C30 . 1.492(9) ? C29 H29A . 0.98 ? C29 H29B . 0.98 ? C30 H30A . 0.97 ? C30 H30B . 0.97 ? C30 H30C . 0.97 ? 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 C29 In1 N1 C7 . . . . -103.9(3) ? N4 In1 N1 C7 . . . . 129.0(3) ? N2 In1 N1 C7 . . . . -0.6(3) ? N3 In1 N1 C7 . . . . 73.5(3) ? C29 In1 N1 C1 . . . . 73.6(6) ? N4 In1 N1 C1 . . . . -53.5(5) ? N2 In1 N1 C1 . . . . 176.9(6) ? N3 In1 N1 C1 . . . . -109.1(5) ? C29 In1 N2 C7 . . . . 105.6(3) ? N4 In1 N2 C7 . . . . -71.8(3) ? N1 In1 N2 C7 . . . . 0.6(3) ? N3 In1 N2 C7 . . . . -127.6(3) ? C29 In1 N2 C9 . . . . -74.0(5) ? N4 In1 N2 C9 . . . . 108.6(5) ? N1 In1 N2 C9 . . . . -179.0(6) ? N3 In1 N2 C9 . . . . 52.7(5) ? C29 In1 N3 C21 . . . . -112.9(3) ? N4 In1 N3 C21 . . . . -3.5(3) ? N2 In1 N3 C21 . . . . 125.4(3) ? N1 In1 N3 C21 . . . . 70.0(3) ? C29 In1 N3 C23 . . . . 66.9(6) ? N4 In1 N3 C23 . . . . 176.2(6) ? N2 In1 N3 C23 . . . . -54.8(5) ? N1 In1 N3 C23 . . . . -110.3(5) ? C29 In1 N4 C21 . . . . 112.4(3) ? N2 In1 N4 C21 . . . . -70.4(3) ? N1 In1 N4 C21 . . . . -125.0(3) ? N3 In1 N4 C21 . . . . 3.6(3) ? C29 In1 N4 C15 . . . . -61.4(5) ? N2 In1 N4 C15 . . . . 115.9(5) ? N1 In1 N4 C15 . . . . 61.3(5) ? N3 In1 N4 C15 . . . . -170.1(6) ? C7 N1 C1 C2 . . . . 114.7(6) ? In1 N1 C1 C2 . . . . -62.2(7) ? C7 N1 C1 C6 . . . . -69.2(7) ? In1 N1 C1 C6 . . . . 113.8(6) ? C6 C1 C2 C3 . . . . -0.3(9) ? N1 C1 C2 C3 . . . . 175.8(5) ? C1 C2 C3 C4 . . . . -0.6(10) ? C2 C3 C4 C5 . . . . 0.4(10) ? C3 C4 C5 C6 . . . . 0.6(10) ? C2 C1 C6 C5 . . . . 1.4(8) ? N1 C1 C6 C5 . . . . -174.6(5) ? C4 C5 C6 C1 . . . . -1.6(9) ? C9 N2 C7 N1 . . . . 178.7(4) ? In1 N2 C7 N1 . . . . -1.0(4) ? C9 N2 C7 C8 . . . . 0.9(8) ? In1 N2 C7 C8 . . . . -178.8(4) ? C1 N1 C7 N2 . . . . -177.2(4) ? In1 N1 C7 N2 . . . . 1.0(4) ? C1 N1 C7 C8 . . . . 0.7(7) ? In1 N1 C7 C8 . . . . 178.9(4) ? C7 N2 C9 C10 . . . . 51.3(7) ? In1 N2 C9 C10 . . . . -129.2(5) ? C7 N2 C9 C14 . . . . -134.6(5) ? In1 N2 C9 C14 . . . . 45.0(7) ? C14 C9 C10 C11 . . . . 0.4(8) ? N2 C9 C10 C11 . . . . 174.5(5) ? C9 C10 C11 C12 . . . . -1.9(9) ? C10 C11 C12 C13 . . . . 1.9(9) ? C11 C12 C13 C14 . . . . -0.6(8) ? C12 C13 C14 C9 . . . . -0.8(8) ? C10 C9 C14 C13 . . . . 0.9(7) ? N2 C9 C14 C13 . . . . -173.6(4) ? C21 N4 C15 C16 . . . . 150.4(5) ? In1 N4 C15 C16 . . . . -37.3(7) ? C21 N4 C15 C20 . . . . -35.1(8) ? In1 N4 C15 C20 . . . . 137.3(5) ? C20 C15 C16 C17 . . . . 1.9(8) ? N4 C15 C16 C17 . . . . 176.7(5) ? C15 C16 C17 C18 . . . . 0.7(9) ? C16 C17 C18 C19 . . . . -2.0(10) ? C17 C18 C19 C20 . . . . 0.7(10) ? C18 C19 C20 C15 . . . . 2.0(9) ? C16 C15 C20 C19 . . . . -3.2(8) ? N4 C15 C20 C19 . . . . -177.8(5) ? C15 N4 C21 N3 . . . . 169.3(4) ? In1 N4 C21 N3 . . . . -5.7(5) ? C15 N4 C21 C22 . . . . -19.4(8) ? In1 N4 C21 C22 . . . . 165.6(4) ? C23 N3 C21 N4 . . . . -174.3(4) ? In1 N3 C21 N4 . . . . 5.5(4) ? C23 N3 C21 C22 . . . . 14.3(8) ? In1 N3 C21 C22 . . . . -165.9(5) ? C21 N3 C23 C24 . . . . -148.5(5) ? In1 N3 C23 C24 . . . . 31.8(8) ? C21 N3 C23 C28 . . . . 36.4(8) ? In1 N3 C23 C28 . . . . -143.4(5) ? C28 C23 C24 C25 . . . . 0.3(8) ? N3 C23 C24 C25 . . . . -175.1(5) ? C23 C24 C25 C26 . . . . 0.5(9) ? C24 C25 C26 C27 . . . . -1.5(9) ? C25 C26 C27 C28 . . . . 1.9(9) ? C24 C23 C28 C27 . . . . 0.1(8) ? N3 C23 C28 C27 . . . . 175.3(5) ? C26 C27 C28 C23 . . . . -1.2(9) ? N4 In1 C29 C30 . . . . 127.0(5) ? N2 In1 C29 C30 . . . . -50.6(6) ? N1 In1 C29 C30 . . . . 13.6(6) ? N3 In1 C29 C30 . . . . -163.9(5) ?