Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'S. A. Lawrence' 'M. E. G. Skinner' 'J. C. Green' 'P. Mountford' _audit_creation_date 00-12-15 _audit_creation_method CRYSTALS _publ_contact_letter ; These are the CIF format data for the paper A structurally characterised, naked sp3-hybridised carbanion in the zwitterionic imido complex [Ti(N-t-Bu){C(Me2pz)3}Cl(THF)] (HMe2pz = 3,5-dimethylpyrazole) S. A. Lawrence, M. E. G. Skinner, J. C. Green, and P. Mountford ; _publ_contact_author ; Dr P. Mountford Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UK ; _publ_contact_author_phone '+44 1865 272679' _contact_author_fax '+44 1865 272690' _publ_contact_author_email 'Philip.Mountford@chem.ox.ac.uk' data_COMPOUND2 _database_code_CSD 155949 # Local code MEGS7 _publ_section_exptl_refinement ; There is a toluene molecule of crystallisation that is disordered across a crystallographic inversion centre. Atoms C(6) of the THF ligand is possible disordered but a satisfactory model with two fractional occupancy C atoms 'split' across two site could not be obtained. All H atoms with the exception of those of the toluene and C(6) of the THF ligand were located from Fourier difference syntheses, and refined in a riding model with chemically similar groups of H atoms assigned common isotropic displacement parameters None of the 10 largest peaks in the residual electron density map were located in the region of the 'naked' carbanionic carbon C(24). ; _chemical_name_systematic ; [Ti(N-t-Bu){C(Me2pz)3}Cl(THF)] ; _cell_length_a 23.894(2) _cell_angle_alpha 90 _cell_length_b 13.8900(9) _cell_angle_beta 114.882(3) _cell_length_c 20.0340(9) _cell_angle_gamma 90 _cell_volume 6031.85 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'C 1 2/c 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,-z' '-x,y,-z+1/2' 'x,-y,z+1/2' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'Ti ' 0.2480 0.4460 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050 1.2807 'International_Tables_Vol_IV_Table_2.2B' _chemical_formula_sum ' C27.50 H42 Cl1 N7 O1 Ti1 ' _chemical_formula_moiety ' C24 H38 Cl1 N7 O1 Ti1 . 0.5(C7 H8) ' _chemical_compound_source ; [Ti(N-t-Bu){HC(Me2pz)3}Cl2] + MeLi in THF ; _chemical_formula_weight 570.04 _cell_measurement_reflns_used 20521 _cell_measurement_theta_min 0 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _cell_formula_units_Z 8 _exptl_crystal_description 'block ' _exptl_crystal_colour 'Orange ' _exptl_crystal_size_min 0.25 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_max 0.50 _exptl_crystal_density_diffrn 1.26 _exptl_crystal_density_method none _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2424 _exptl_absorpt_coefficient_mu 0.40 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.852 _exptl_absorpt_correction_T_max 0.905 _diffrn_reflns_av_sigmaI/netI 0.0685 _diffrn_standards_interval_time 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_measurement_device-type 'Enraf-nonius DIP2000' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 150 _diffrn_reflns_number 20521 _reflns_number_total 5737 _diffrn_reflns_av_R_equivalents 0.0420 _reflns_number_observed 3675 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 26.44 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -29 _reflns_limit_h_max 27 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _reflns_observed_criterion >3.00\s(I) _atom_sites_solution_primary 'direct methods' _atom_sites_solution_hydrogens 'Fourier maps and geometric' _refine_diff_density_min -0.31 _refine_diff_density_max 0.41 _refine_ls_matrix_type full _refine_ls_weighting_scheme 'Unit weights' _refine_ls_hydrogen_treatment 'refU' _refine_ls_number_restraints 0 _refine_ls_abs_structure_flack none _refine_ls_extinction_coef 'None required' _refine_ls_number_reflns 3675 _refine_ls_number_parameters 348 _refine_ls_R_factor_obs 0.0412 _refine_ls_wR_factor_obs 0.0573 _refine_ls_goodness_of_fit_obs 1.0753 _refine_ls_shift/esd_max 0.0108 _refine_ls_structure_factor_coef F _refine_ls_extinction_method None _computing_structure_solution 'SIR92 (Altomare, et al, 1994)' _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin et al, 1996) ; _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1994)' _computing_publication_material ; CRYSTALS Issue 10 (Watkin et al, 1996) ; _computing_data_collection 'DIP2000 software 'Xpress' (MAC Science, 1989)' _computing_data_reduction ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Ti1 0.21740(3) 0.05218(5) 0.62321(4) 0.0163 1.0000 Uani N1 0.2756(2) -0.0292(2) 0.6397(2) 0.0222 1.0000 Uani N2 0.1413(2) 0.1707(2) 0.6029(2) 0.0199 1.0000 Uani N3 0.0995(1) 0.1518(2) 0.6323(2) 0.0173 1.0000 Uani N4 0.2098(1) 0.0429(2) 0.7283(2) 0.0182 1.0000 Uani N5 0.1523(1) 0.0461(2) 0.7293(2) 0.0177 1.0000 Uani N6 0.1364(1) -0.0388(2) 0.5898(2) 0.0190 1.0000 Uani N7 0.0904(1) -0.0159(2) 0.6123(2) 0.0193 1.0000 Uani O1 0.2762(1) 0.1748(2) 0.6690(2) 0.0230 1.0000 Uani Cl1 0.20152(5) 0.08690(8) 0.49948(6) 0.0273 1.0000 Uani C1 0.3248(2) -0.0928(3) 0.6417(3) 0.0292 1.0000 Uani C2 0.3168(3) -0.1920(3) 0.6699(4) 0.0446 1.0000 Uani C3 0.3217(2) -0.0994(4) 0.5641(3) 0.0410 1.0000 Uani C4 0.3883(2) -0.0527(4) 0.6937(3) 0.0412 1.0000 Uani C5 0.3258(2) 0.2001(4) 0.6480(3) 0.0433 1.0000 Uani C6 0.3669(4) 0.2627(7) 0.7050(5) 0.1064 1.0000 Uani C7 0.3395(3) 0.2838(4) 0.7580(3) 0.0464 1.0000 Uani C8 0.2742(2) 0.2478(3) 0.7202(3) 0.0328 1.0000 Uani C9 0.1308(2) 0.2621(3) 0.5798(2) 0.0212 1.0000 Uani C10 0.0846(2) 0.3024(3) 0.5965(2) 0.0233 1.0000 Uani C11 0.0658(2) 0.2313(3) 0.6295(2) 0.0199 1.0000 Uani C12 0.1646(2) 0.3109(3) 0.5415(3) 0.0340 1.0000 Uani C13 0.0176(2) 0.2322(3) 0.6583(3) 0.0294 1.0000 Uani C14 0.2502(2) 0.0288(3) 0.7984(2) 0.0207 1.0000 Uani C15 0.2193(2) 0.0245(3) 0.8437(2) 0.0240 1.0000 Uani C16 0.1577(2) 0.0351(3) 0.7982(2) 0.0211 1.0000 Uani C17 0.3177(2) 0.0193(4) 0.8195(3) 0.0330 1.0000 Uani C18 0.1031(2) 0.0349(4) 0.8162(3) 0.0325 1.0000 Uani C19 0.1148(2) -0.1144(3) 0.5443(2) 0.0236 1.0000 Uani C20 0.0562(2) -0.1395(3) 0.5376(2) 0.0260 1.0000 Uani C21 0.0419(2) -0.0765(3) 0.5808(2) 0.0231 1.0000 Uani C22 0.1510(2) -0.1604(3) 0.5080(3) 0.0327 1.0000 Uani C23 -0.0144(2) -0.0706(3) 0.5946(3) 0.0330 1.0000 Uani C24 0.0959(2) 0.0604(3) 0.6640(2) 0.0183 1.0000 Uani H21 0.3493(3) -0.2337(3) 0.6729(4) 0.051(7) 1.0000 Uiso H22 0.2778(3) -0.2140(3) 0.6443(4) 0.051(7) 1.0000 Uiso H23 0.3222(3) -0.1896(3) 0.7175(4) 0.051(7) 1.0000 Uiso H31 0.2865(2) -0.1304(4) 0.5357(3) 0.051(7) 1.0000 Uiso H32 0.3522(2) -0.1402(4) 0.5634(3) 0.051(7) 1.0000 Uiso H33 0.3315(2) -0.0333(4) 0.5490(3) 0.051(7) 1.0000 Uiso H41 0.3923(2) 0.0136(4) 0.6729(3) 0.051(7) 1.0000 Uiso H42 0.4211(2) -0.0976(4) 0.6931(3) 0.051(7) 1.0000 Uiso H43 0.3925(2) -0.0503(4) 0.7459(3) 0.051(7) 1.0000 Uiso H51 0.3039(2) 0.2587(4) 0.6053(3) 0.066(8) 1.0000 Uiso H52 0.3379(2) 0.1401(4) 0.6343(3) 0.066(8) 1.0000 Uiso H61 0.4057(4) 0.2303(7) 0.7305(5) 0.1418 1.0000 Uiso H62 0.3735(4) 0.3215(7) 0.6842(5) 0.1418 1.0000 Uiso H71 0.3611(3) 0.2483(4) 0.8035(3) 0.066(8) 1.0000 Uiso H72 0.3406(3) 0.3414(4) 0.7726(3) 0.066(8) 1.0000 Uiso H81 0.2414(2) 0.3075(3) 0.6875(3) 0.066(8) 1.0000 Uiso H82 0.2570(2) 0.2157(3) 0.7519(3) 0.066(8) 1.0000 Uiso H101 0.0688(2) 0.3620(3) 0.5828(2) 0.021(7) 1.0000 Uiso H121 0.1512(2) 0.3733(3) 0.5297(3) 0.083(8) 1.0000 Uiso H122 0.1488(2) 0.3097(3) 0.4967(3) 0.083(8) 1.0000 Uiso H123 0.1874(2) 0.2758(3) 0.5329(3) 0.083(8) 1.0000 Uiso H131 -0.0061(2) 0.1843(3) 0.6431(3) 0.070(7) 1.0000 Uiso H132 -0.0011(2) 0.2859(3) 0.6487(3) 0.070(7) 1.0000 Uiso H133 0.0289(2) 0.2156(3) 0.7026(3) 0.070(7) 1.0000 Uiso H151 0.2359(2) 0.0102(3) 0.8973(2) 0.021(7) 1.0000 Uiso H171 0.3307(2) -0.0487(4) 0.8140(3) 0.083(8) 1.0000 Uiso H172 0.3398(2) 0.0213(4) 0.8689(3) 0.083(8) 1.0000 Uiso H173 0.3324(2) 0.0565(4) 0.7905(3) 0.083(8) 1.0000 Uiso H181 0.0745(2) 0.0087(4) 0.7867(3) 0.070(7) 1.0000 Uiso H182 0.1103(2) 0.0119(4) 0.8567(3) 0.070(7) 1.0000 Uiso H183 0.0875(2) 0.0998(4) 0.8131(3) 0.070(7) 1.0000 Uiso H201 0.0327(2) -0.1851(3) 0.5097(2) 0.021(7) 1.0000 Uiso H221 0.1255(2) -0.1913(3) 0.4638(3) 0.083(8) 1.0000 Uiso H222 0.1860(2) -0.1909(3) 0.5409(3) 0.083(8) 1.0000 Uiso H223 0.1821(2) -0.1256(3) 0.5045(3) 0.083(8) 1.0000 Uiso H231 -0.0471(2) -0.1138(3) 0.5638(3) 0.070(7) 1.0000 Uiso H232 -0.0088(2) -0.0765(3) 0.6394(3) 0.070(7) 1.0000 Uiso H233 -0.0364(2) -0.0083(3) 0.5774(3) 0.070(7) 1.0000 Uiso C101 0.5090(4) -0.0604(7) 0.0561(4) 0.0761 1.0000 Uani C102 0.4647(3) 0.0082(7) 0.0391(5) 0.0799 1.0000 Uani C103 0.5445(3) -0.0681(7) 0.0171(5) 0.0808 1.0000 Uani C104 0.5153(6) -0.119(1) 0.1092(9) 0.0683 0.5000 Uani H1011 0.5149(4) -0.1034(7) 0.0961(4) 0.0896 0.5000 Uiso H1021 0.4402(3) 0.0141(7) 0.0666(5) 0.0838 1.0000 Uiso H1031 0.5758(3) -0.1169(7) 0.0299(5) 0.0900 1.0000 Uiso H1041 0.5481(6) -0.163(1) 0.1148(9) 0.0775 0.5000 Uiso H1042 0.5255(6) -0.085(1) 0.1545(9) 0.0775 0.5000 Uiso H1043 0.4778(6) -0.155(1) 0.0969(9) 0.0775 0.5000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0184(3) 0.0159(3) 0.0163(4) -0.0015(3) 0.0088(3) -0.0001(3) N1 0.024(2) 0.021(2) 0.023(2) -0.001(1) 0.011(1) 0.002(1) N2 0.023(2) 0.019(2) 0.020(2) 0.001(1) 0.012(1) -0.000(1) N3 0.016(2) 0.018(2) 0.018(2) -0.001(1) 0.007(1) -0.001(1) N4 0.017(2) 0.021(2) 0.018(2) 0.000(1) 0.009(1) 0.002(1) N5 0.018(2) 0.017(2) 0.019(2) 0.001(1) 0.009(1) 0.001(1) N6 0.021(2) 0.018(2) 0.019(2) -0.002(1) 0.008(1) 0.000(1) N7 0.019(2) 0.020(2) 0.019(2) -0.000(1) 0.008(1) -0.000(1) O1 0.025(2) 0.021(1) 0.027(2) -0.007(1) 0.015(1) -0.006(1) Cl1 0.0367(6) 0.0299(5) 0.0193(6) -0.0017(4) 0.0155(5) 0.0002(5) C1 0.030(2) 0.028(2) 0.034(3) -0.000(2) 0.018(2) 0.006(2) C2 0.041(3) 0.031(3) 0.064(4) 0.009(3) 0.023(3) 0.012(2) C3 0.040(3) 0.042(3) 0.051(4) -0.007(2) 0.029(3) 0.010(2) C4 0.025(2) 0.048(3) 0.051(4) -0.003(3) 0.017(2) 0.005(2) C5 0.038(3) 0.038(3) 0.065(4) -0.011(3) 0.033(3) -0.011(2) C6 0.077(6) 0.143(8) 0.118(8) -0.078(7) 0.060(5) -0.076(6) C7 0.053(3) 0.031(3) 0.040(3) -0.013(2) 0.005(3) -0.009(2) C8 0.043(3) 0.026(2) 0.031(3) -0.011(2) 0.018(2) -0.004(2) C9 0.023(2) 0.019(2) 0.020(2) 0.002(2) 0.008(2) 0.000(2) C10 0.024(2) 0.017(2) 0.025(2) 0.000(2) 0.006(2) 0.004(2) C11 0.018(2) 0.019(2) 0.019(2) -0.003(2) 0.004(2) 0.002(2) C12 0.051(3) 0.024(2) 0.038(3) 0.011(2) 0.029(2) 0.010(2) C13 0.028(2) 0.028(2) 0.037(3) 0.001(2) 0.019(2) 0.006(2) C14 0.023(2) 0.018(2) 0.021(2) 0.002(2) 0.009(2) 0.000(2) C15 0.028(2) 0.028(2) 0.017(2) 0.003(2) 0.010(2) 0.001(2) C16 0.030(2) 0.018(2) 0.019(2) 0.001(2) 0.014(2) 0.000(2) C17 0.023(2) 0.051(3) 0.022(3) 0.006(2) 0.007(2) 0.004(2) C18 0.030(2) 0.049(3) 0.025(3) 0.006(2) 0.018(2) 0.004(2) C19 0.028(2) 0.018(2) 0.022(2) -0.002(2) 0.008(2) -0.002(2) C20 0.027(2) 0.019(2) 0.023(3) -0.004(2) 0.003(2) -0.006(2) C21 0.021(2) 0.020(2) 0.022(2) 0.003(2) 0.003(2) -0.003(2) C22 0.034(3) 0.030(2) 0.034(3) -0.017(2) 0.015(2) -0.005(2) C23 0.024(2) 0.037(3) 0.038(3) -0.001(2) 0.013(2) -0.007(2) C24 0.021(2) 0.016(2) 0.019(2) 0.001(2) 0.009(2) 0.001(2) C101 0.062(5) 0.102(6) 0.060(5) -0.041(5) 0.022(4) -0.051(5) C102 0.042(4) 0.121(7) 0.087(7) -0.072(6) 0.037(4) -0.043(4) C103 0.042(4) 0.113(7) 0.084(7) -0.062(6) 0.024(4) -0.037(4) C104 0.051(8) 0.058(8) 0.08(1) -0.012(8) 0.008(7) -0.010(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ti1 . N1 . 1.713(3) yes Ti1 . N2 . 2.358(3) yes Ti1 . N4 . 2.191(4) yes Ti1 . N6 . 2.169(3) yes Ti1 . O1 . 2.152(3) yes Ti1 . Cl1 . 2.394(1) yes N1 . C1 . 1.457(5) yes N2 . N3 . 1.382(5) yes N2 . C9 . 1.339(5) yes N3 . C11 . 1.354(5) yes N3 . C24 . 1.437(5) yes N4 . N5 . 1.384(4) yes N4 . C14 . 1.343(5) yes N5 . C16 . 1.342(6) yes N5 . C24 . 1.444(5) yes N6 . N7 . 1.388(5) yes N6 . C19 . 1.342(5) yes N7 . C21 . 1.355(5) yes N7 . C24 . 1.449(5) yes O1 . C5 . 1.458(6) yes O1 . C8 . 1.457(5) yes C1 . C2 . 1.532(7) yes C1 . C3 . 1.527(7) yes C1 . C4 . 1.539(7) yes C5 . C6 . 1.443(8) yes C6 . C7 . 1.49(1) yes C7 . C8 . 1.505(7) yes C9 . C10 . 1.396(6) yes C9 . C12 . 1.491(6) yes C10 . C11 . 1.366(6) yes C11 . C13 . 1.488(6) yes C14 . C15 . 1.391(6) yes C14 . C17 . 1.492(6) yes C15 . C16 . 1.375(6) yes C16 . C18 . 1.493(6) yes C19 . C20 . 1.394(6) yes C19 . C22 . 1.487(6) yes C20 . C21 . 1.371(6) yes C21 . C23 . 1.486(6) yes C101 . C102 . 1.36(1) yes C101 . C103 . 1.38(1) yes C101 . C104 . 1.30(2) yes C102 . C103 2_655 1.34(1) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Ti1 . N2 . 176.9(1) yes N1 . Ti1 . N4 . 99.5(2) yes N2 . Ti1 . N4 . 80.7(1) yes N1 . Ti1 . N6 . 102.8(1) yes N2 . Ti1 . N6 . 80.2(1) yes N4 . Ti1 . N6 . 80.7(1) yes N1 . Ti1 . O1 . 96.2(1) yes N2 . Ti1 . O1 . 80.7(1) yes N4 . Ti1 . O1 . 86.5(1) yes N6 . Ti1 . O1 . 158.5(1) yes N1 . Ti1 . Cl1 . 95.4(1) yes N2 . Ti1 . Cl1 . 84.58(9) yes N4 . Ti1 . Cl1 . 164.92(9) yes N6 . Ti1 . Cl1 . 93.8(1) yes O1 . Ti1 . Cl1 . 94.18(9) yes Ti1 . N1 . C1 . 170.2(3) yes Ti1 . N2 . N3 . 115.9(2) yes Ti1 . N2 . C9 . 137.9(3) yes N3 . N2 . C9 . 105.2(3) yes N2 . N3 . C11 . 110.6(3) yes N2 . N3 . C24 . 123.0(3) yes C11 . N3 . C24 . 126.4(3) yes Ti1 . N4 . N5 . 119.7(2) yes Ti1 . N4 . C14 . 134.5(3) yes N5 . N4 . C14 . 105.7(3) yes N4 . N5 . C16 . 110.2(3) yes N4 . N5 . C24 . 123.1(3) yes C16 . N5 . C24 . 126.7(3) yes Ti1 . N6 . N7 . 119.4(2) yes Ti1 . N6 . C19 . 134.7(3) yes N7 . N6 . C19 . 105.7(3) yes N6 . N7 . C21 . 110.1(3) yes N6 . N7 . C24 . 123.7(3) yes C21 . N7 . C24 . 126.1(3) yes Ti1 . O1 . C5 . 122.1(3) yes Ti1 . O1 . C8 . 129.9(3) yes C5 . O1 . C8 . 107.9(3) yes N1 . C1 . C2 . 109.3(4) yes N1 . C1 . C3 . 108.4(4) yes C2 . C1 . C3 . 111.1(4) yes N1 . C1 . C4 . 110.7(4) yes C2 . C1 . C4 . 108.5(4) yes C3 . C1 . C4 . 108.8(4) yes O1 . C5 . C6 . 106.4(5) yes C5 . C6 . C7 . 108.9(5) yes C6 . C7 . C8 . 104.5(5) yes O1 . C8 . C7 . 104.5(4) yes N2 . C9 . C10 . 110.5(4) yes N2 . C9 . C12 . 123.0(4) yes C10 . C9 . C12 . 126.5(4) yes C9 . C10 . C11 . 106.3(4) yes N3 . C11 . C10 . 107.3(4) yes N3 . C11 . C13 . 122.3(4) yes C10 . C11 . C13 . 130.3(4) yes N4 . C14 . C15 . 110.1(4) yes N4 . C14 . C17 . 121.6(4) yes C15 . C14 . C17 . 128.2(4) yes C14 . C15 . C16 . 106.1(4) yes N5 . C16 . C15 . 107.9(4) yes N5 . C16 . C18 . 122.3(4) yes C15 . C16 . C18 . 129.9(4) yes N6 . C19 . C20 . 110.1(4) yes N6 . C19 . C22 . 122.1(4) yes C20 . C19 . C22 . 127.8(4) yes C19 . C20 . C21 . 106.6(4) yes N7 . C21 . C20 . 107.4(4) yes N7 . C21 . C23 . 122.9(4) yes C20 . C21 . C23 . 129.7(4) yes N3 . C24 . N5 . 108.3(3) yes N3 . C24 . N7 . 109.6(3) yes N5 . C24 . N7 . 108.4(3) yes C102 . C101 . C103 . 120.9(9) yes C102 . C101 . C104 . 117.3(11) yes C103 . C101 . C104 . 121.8(13) yes C101 . C102 . C103 2_655 118.8(8) yes C101 . C103 . C102 2_655 120.4(9) yes