#------------------------------------------------------------------------------ #$Date: 2016-03-28 07:41:39 +0100 (Mon, 28 Mar 2016) $ #$Revision: 180563 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100809.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100809 loop_ _publ_author_name 'Boyd, Catherine L.' 'Clot, Eric' 'Guiducci, Aldo E.' 'Mountford, Philip' _publ_section_title ; Pendant Arm Functionalized Benzamidinate Titanium Imido Compounds: Experimental and Computational Studies of Their Reactions with CO~2~ ; _journal_coden_ASTM ORGND7 _journal_issue 10 _journal_name_full Organometallics _journal_page_first 2347 _journal_page_last 2367 _journal_paper_doi 10.1021/om049026f _journal_volume 24 _journal_year 2005 _chemical_formula_moiety ' C30 H50 N4 O2 Si1 Ti1 ' _chemical_formula_sum 'C30 H50 N4 O2 Si Ti' _chemical_formula_weight 574.74 _chemical_name_systematic ; [Ti{Me3SiNC(Ph)CH2CH2CH2NMe2}{OC(O)N-t-Bu}] ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geometric _atom_sites_solution_primary 'direct methods' _cell_angle_alpha 90.00 _cell_angle_beta 104.140(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.0352(3) _cell_length_b 20.1007(8) _cell_length_c 18.2507(7) _cell_measurement_reflns_used 4526 _cell_measurement_temperature 150 _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.910 _cell_volume 3214.2(2) _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_molecular_graphics 'CAMERON (Watkin, Prout and Pearce, 1996)' _computing_publication_material 'CRYSTALS Issue 10 (Watkin et al, 1996)' _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin et al, 1996) ; _computing_structure_solution 'SIR92 (Altomare, et al, 1994)' _diffrn_ambient_temperature 150 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method \w/2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 9624 _diffrn_reflns_theta_max 27.485 _diffrn_reflns_theta_min 2.91 _diffrn_standards_decay_% 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_number 'not measured' _exptl_absorpt_coefficient_mu 0.33 _exptl_absorpt_correction_T_max 0.968 _exptl_absorpt_correction_T_min 0.968 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour block _exptl_crystal_density_diffrn 1.19 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description red _exptl_crystal_F_000 1241.43 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.49 _refine_diff_density_min -0.44 _refine_ls_abs_structure_Flack none _refine_ls_extinction_coef 204(33) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 1.0724 _refine_ls_hydrogen_treatment 'riding model' _refine_ls_matrix_type full _refine_ls_number_parameters 344 _refine_ls_number_reflns 2377 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0597 _refine_ls_shift/su_max 0.000194 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 0.416 -.575 0.123 -.286 ; _refine_ls_weighting_scheme 'Chebychev polynomial' _refine_ls_wR_factor_ref 0.0496 _reflns_limit_h_max 11 _reflns_limit_h_min -11 _reflns_limit_k_max 26 _reflns_limit_k_min 0 _reflns_limit_l_max 23 _reflns_limit_l_min 0 _reflns_number_gt 2377 _reflns_number_total 6497 _reflns_threshold_expression >3.00\s(I) _cod_data_source_file om049026fsi20041209_070538.cif _cod_data_source_block compound_7 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 1 21/n 1 ' _cod_original_formula_sum ' C30 H50 N4 O2 Si1 Ti1 ' _cod_database_code 1100809 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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_adp_type Ti1 0.65879(11) 0.43276(6) 0.32422(6) 0.0334 1.0000 Uani N1 0.6046(5) 0.3472(2) 0.2583(3) 0.0362 1.0000 Uani N2 0.7554(4) 0.4249(2) 0.2291(2) 0.0326 1.0000 Uani N3 0.8879(5) 0.5698(3) 0.0327(3) 0.0431 1.0000 Uani N4 0.5150(5) 0.5066(3) 0.2840(3) 0.0394 1.0000 Uani Si1 0.44899(19) 0.2921(1) 0.24149(11) 0.0466 1.0000 Uani C1 0.6916(6) 0.3665(3) 0.2112(3) 0.0331 1.0000 Uani C2 0.7155(6) 0.3255(3) 0.1473(3) 0.0382 1.0000 Uani C3 0.8224(7) 0.2743(3) 0.1598(4) 0.0509 1.0000 Uani C4 0.8485(8) 0.2382(4) 0.0986(5) 0.0609 1.0000 Uani C5 0.7690(9) 0.2520(4) 0.0268(5) 0.0675 1.0000 Uani C6 0.6624(9) 0.3026(4) 0.0143(4) 0.0620 1.0000 Uani C7 0.6370(7) 0.3393(3) 0.0740(4) 0.0494 1.0000 Uani C8 0.8745(6) 0.4501(3) 0.1935(3) 0.0370 1.0000 Uani C9 0.8129(6) 0.4900(3) 0.1214(3) 0.0344 1.0000 Uani C10 0.9373(6) 0.5333(3) 0.1035(3) 0.0380 1.0000 Uani C11 0.7698(8) 0.6174(4) 0.0371(5) 0.0777 1.0000 Uani C12 1.0188(7) 0.6052(3) 0.0167(4) 0.0480 1.0000 Uani C13 0.4111(7) 0.2684(4) 0.3335(4) 0.0593 1.0000 Uani C14 0.2776(7) 0.3351(4) 0.1836(4) 0.0678 1.0000 Uani C15 0.4841(9) 0.2154(4) 0.1923(5) 0.0912 1.0000 Uani C16 0.3977(7) 0.4748(3) 0.3059(4) 0.0450 1.0000 Uani C17 0.4840(6) 0.5645(3) 0.2317(3) 0.0417 1.0000 Uani C18 0.6358(7) 0.5988(3) 0.2367(4) 0.0499 1.0000 Uani C19 0.4122(7) 0.5379(3) 0.1522(4) 0.0555 1.0000 Uani C20 0.3752(8) 0.6145(4) 0.2550(5) 0.0720 1.0000 Uani C21 0.9180(6) 0.4059(3) 0.3876(3) 0.0345 1.0000 Uani C22 0.8954(6) 0.4744(3) 0.3974(3) 0.0336 1.0000 Uani C23 0.7840(7) 0.4804(4) 0.4401(4) 0.0497 1.0000 Uani C24 0.7407(6) 0.4160(4) 0.4567(3) 0.0489 1.0000 Uani C25 0.8225(6) 0.3694(3) 0.4239(3) 0.0419 1.0000 Uani C26 1.0365(6) 0.3735(3) 0.3530(3) 0.0399 1.0000 Uani C27 0.9820(7) 0.5316(3) 0.3751(4) 0.0451 1.0000 Uani C28 0.7300(8) 0.5460(4) 0.4658(4) 0.0696 1.0000 Uani C29 0.6340(7) 0.3996(5) 0.5063(4) 0.0760 1.0000 Uani C30 0.8191(7) 0.2947(4) 0.4312(4) 0.0646 1.0000 Uani O1 0.4615(4) 0.4250(2) 0.3516(2) 0.0458 1.0000 Uani O2 0.2623(4) 0.4872(2) 0.2909(3) 0.0578 1.0000 Uani H31 0.8796(7) 0.2638(3) 0.2127(4) 0.0710 1.0000 Uiso H41 0.9254(8) 0.2014(4) 0.1075(5) 0.0836 1.0000 Uiso H51 0.7885(9) 0.2257(4) -0.0164(5) 0.0858 1.0000 Uiso H61 0.6039(9) 0.3121(4) -0.0387(4) 0.0807 1.0000 Uiso H71 0.5612(7) 0.3765(3) 0.0643(4) 0.0638 1.0000 Uiso H81 0.9430(6) 0.4802(3) 0.2304(3) 0.0557 1.0000 Uiso H82 0.9348(6) 0.4115(3) 0.1819(3) 0.0557 1.0000 Uiso H91 0.7258(6) 0.5185(3) 0.1272(3) 0.0477 1.0000 Uiso H92 0.7768(6) 0.4584(3) 0.0785(3) 0.0477 1.0000 Uiso H101 0.9692(6) 0.5661(3) 0.1456(3) 0.0501 1.0000 Uiso H102 1.0263(6) 0.5045(3) 0.1009(3) 0.0501 1.0000 Uiso H111 0.7367(8) 0.6413(4) -0.0123(5) 0.1042 1.0000 Uiso H112 0.8118(8) 0.6502(4) 0.0781(5) 0.1042 1.0000 Uiso H113 0.6803(8) 0.5940(4) 0.0484(5) 0.1042 1.0000 Uiso H121 0.9855(7) 0.6301(3) -0.0320(4) 0.0663 1.0000 Uiso H122 1.0612(7) 0.6371(3) 0.0585(4) 0.0663 1.0000 Uiso H123 1.0992(7) 0.5721(3) 0.0127(4) 0.0663 1.0000 Uiso H131 0.3230(7) 0.2368(4) 0.3249(4) 0.0823 1.0000 Uiso H132 0.3860(7) 0.3094(4) 0.3592(4) 0.0823 1.0000 Uiso H133 0.5037(7) 0.2467(4) 0.3659(4) 0.0823 1.0000 Uiso H141 0.1883(7) 0.3041(4) 0.1737(4) 0.0840 1.0000 Uiso H142 0.2544(7) 0.3750(4) 0.2115(4) 0.0840 1.0000 Uiso H143 0.2981(7) 0.3493(4) 0.1345(4) 0.0840 1.0000 Uiso H151 0.3929(9) 0.1856(4) 0.1843(5) 0.1206 1.0000 Uiso H152 0.5756(9) 0.1915(4) 0.2229(5) 0.1206 1.0000 Uiso H153 0.5024(9) 0.2281(4) 0.1423(5) 0.1206 1.0000 Uiso H181 0.6197(7) 0.6383(3) 0.2024(4) 0.0681 1.0000 Uiso H182 0.6773(7) 0.6138(3) 0.2901(4) 0.0681 1.0000 Uiso H183 0.7098(7) 0.5676(3) 0.2220(4) 0.0681 1.0000 Uiso H191 0.3902(7) 0.5762(3) 0.1161(4) 0.0667 1.0000 Uiso H192 0.4846(7) 0.5066(3) 0.1363(4) 0.0667 1.0000 Uiso H193 0.3150(7) 0.5140(3) 0.1520(4) 0.0667 1.0000 Uiso H201 0.3563(8) 0.6529(4) 0.2190(5) 0.1039 1.0000 Uiso H202 0.4225(8) 0.6311(4) 0.3071(5) 0.1039 1.0000 Uiso H203 0.2763(8) 0.5920(4) 0.2544(5) 0.1039 1.0000 Uiso H261 1.0257(6) 0.3241(3) 0.3547(3) 0.0552 1.0000 Uiso H262 1.1410(6) 0.3867(3) 0.3824(3) 0.0552 1.0000 Uiso H263 1.0211(6) 0.3883(3) 0.2994(3) 0.0552 1.0000 Uiso H271 0.9391(7) 0.5745(3) 0.3885(4) 0.0535 1.0000 Uiso H272 1.0921(7) 0.5283(3) 0.4024(4) 0.0535 1.0000 Uiso H273 0.9725(7) 0.5299(3) 0.3194(4) 0.0535 1.0000 Uiso H281 0.6522(8) 0.5375(4) 0.4953(4) 0.0857 1.0000 Uiso H282 0.8188(8) 0.5703(4) 0.4982(4) 0.0857 1.0000 Uiso H283 0.6836(8) 0.5736(4) 0.4204(4) 0.0857 1.0000 Uiso H291 0.6224(7) 0.3502(5) 0.5079(4) 0.1003 1.0000 Uiso H292 0.6774(7) 0.4168(5) 0.5586(4) 0.1003 1.0000 Uiso H293 0.5319(7) 0.4204(5) 0.4852(4) 0.1003 1.0000 Uiso H301 0.7412(7) 0.2811(4) 0.4589(4) 0.0781 1.0000 Uiso H302 0.9219(7) 0.2782(4) 0.4590(4) 0.0781 1.0000 Uiso H303 0.7920(7) 0.2752(4) 0.3792(4) 0.0781 1.0000 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 0.0229(5) 0.0398(7) 0.0406(6) 0.0052(6) 0.0135(4) 0.0013(5) N1 0.030(2) 0.043(3) 0.037(3) 0.005(2) 0.011(2) -0.003(2) N2 0.025(2) 0.035(3) 0.042(3) 0.007(3) 0.015(2) 0.002(2) N3 0.041(3) 0.047(3) 0.043(3) 0.013(3) 0.015(2) 0.000(3) N4 0.023(2) 0.048(3) 0.050(3) 0.003(3) 0.014(2) 0.002(2) Si1 0.0367(9) 0.0509(12) 0.0563(12) -0.001(1) 0.0194(9) -0.0131(9) C1 0.028(3) 0.030(4) 0.043(4) 0.009(3) 0.010(3) 0.006(3) C2 0.031(3) 0.038(4) 0.050(4) -0.002(3) 0.018(3) -0.012(3) C3 0.045(4) 0.055(5) 0.055(5) -0.007(4) 0.018(3) -0.002(3) C4 0.059(4) 0.057(5) 0.075(6) -0.020(4) 0.032(4) -0.011(4) C5 0.076(6) 0.074(6) 0.062(5) -0.025(5) 0.035(5) -0.039(5) C6 0.087(6) 0.057(5) 0.041(4) -0.010(4) 0.013(4) -0.034(5) C7 0.046(4) 0.052(4) 0.045(4) 0.004(4) 0.002(3) -0.020(3) C8 0.031(3) 0.033(4) 0.051(4) 0.004(3) 0.018(3) -0.000(2) C9 0.027(3) 0.043(4) 0.035(3) -0.005(3) 0.011(3) -0.003(3) C10 0.036(3) 0.036(4) 0.044(4) -0.003(3) 0.015(3) -0.007(3) C11 0.068(5) 0.084(7) 0.089(6) 0.052(5) 0.036(5) 0.022(5) C12 0.056(4) 0.047(4) 0.048(4) 0.005(3) 0.024(3) -0.012(3) C13 0.044(4) 0.066(5) 0.074(5) 0.019(4) 0.026(4) -0.014(4) C14 0.034(4) 0.100(6) 0.066(5) 0.002(5) 0.005(3) -0.020(4) C15 0.084(6) 0.073(6) 0.133(8) -0.044(6) 0.058(6) -0.049(5) C16 0.033(3) 0.059(5) 0.044(4) 0.007(4) 0.013(3) 0.007(3) C17 0.030(3) 0.046(4) 0.049(4) 0.009(4) 0.010(3) 0.011(3) C18 0.040(3) 0.047(4) 0.067(4) 0.012(4) 0.020(3) 0.001(3) C19 0.033(3) 0.066(5) 0.066(5) 0.027(4) 0.009(3) -0.000(3) C20 0.058(5) 0.049(5) 0.119(7) 0.015(5) 0.041(5) 0.025(4) C21 0.029(3) 0.037(4) 0.039(3) 0.004(3) 0.012(3) 0.007(3) C22 0.026(3) 0.043(4) 0.032(3) 0.000(3) 0.006(3) 0.003(3) C23 0.034(3) 0.072(5) 0.043(4) 0.003(4) 0.008(3) 0.019(3) C24 0.029(3) 0.077(6) 0.042(4) 0.014(4) 0.010(3) 0.000(3) C25 0.035(3) 0.041(4) 0.048(4) 0.016(3) 0.005(3) 0.002(3) C26 0.024(3) 0.043(4) 0.053(4) 0.004(3) 0.008(3) 0.008(3) C27 0.041(3) 0.034(4) 0.055(4) 0.001(3) 0.003(3) -0.002(3) C28 0.061(5) 0.093(7) 0.050(4) -0.020(4) 0.004(4) 0.039(4) C29 0.045(4) 0.132(8) 0.060(5) 0.020(5) 0.029(4) 0.002(5) C30 0.035(4) 0.064(5) 0.088(6) 0.028(5) 0.001(4) -0.007(4) O1 0.032(2) 0.059(3) 0.053(3) 0.012(2) 0.0220(19) 0.004(2) O2 0.025(2) 0.072(3) 0.080(3) 0.011(3) 0.020(2) 0.009(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 '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 'Si ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937 1.1407 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 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 . 63.56(18) yes N1 . Ti1 . N4 . 111.20(19) yes N2 . Ti1 . N4 . 96.60(18) yes N1 . Ti1 . C16 . 97.1(2) yes N2 . Ti1 . C16 . 119.12(19) yes N4 . Ti1 . C16 . 34.2(2) yes N1 . Ti1 . C21 . 98.95(19) yes N2 . Ti1 . C21 . 80.25(17) yes N4 . Ti1 . C21 . 144.6(2) yes C16 . Ti1 . C21 . 159.1(2) yes N1 . Ti1 . C22 . 131.73(19) yes N2 . Ti1 . C22 . 89.59(18) yes N4 . Ti1 . C22 . 111.1(2) yes C16 . Ti1 . C22 . 131.2(2) yes C21 . Ti1 . C22 . 34.28(19) yes N1 . Ti1 . C23 . 148.1(2) yes N2 . Ti1 . C23 . 124.2(2) yes N4 . Ti1 . C23 . 99.0(2) yes C16 . Ti1 . C23 . 102.6(2) yes C21 . Ti1 . C23 . 57.3(2) yes N1 . Ti1 . C24 . 116.2(2) yes N2 . Ti1 . C24 . 137.03(18) yes N4 . Ti1 . C24 . 119.6(2) yes C16 . Ti1 . C24 . 103.8(2) yes C21 . Ti1 . C24 . 56.90(19) yes N1 . Ti1 . C25 . 90.8(2) yes N2 . Ti1 . C25 . 106.14(19) yes N4 . Ti1 . C25 . 153.8(2) yes C16 . Ti1 . C25 . 132.7(2) yes C21 . Ti1 . C25 . 34.16(19) yes N1 . Ti1 . O1 . 88.92(18) yes N2 . Ti1 . O1 . 140.90(18) yes N4 . Ti1 . O1 . 66.64(18) yes C16 . Ti1 . O1 . 33.06(18) yes C21 . Ti1 . O1 . 134.00(18) yes C22 . Ti1 . C23 . 34.98(19) yes C22 . Ti1 . C24 . 57.6(2) yes C23 . Ti1 . C24 . 34.6(2) yes C22 . Ti1 . C25 . 57.3(2) yes C23 . Ti1 . C25 . 57.5(2) yes C24 . Ti1 . C25 . 34.4(2) yes C22 . Ti1 . O1 . 129.03(18) yes C23 . Ti1 . O1 . 94.1(2) yes C24 . Ti1 . O1 . 78.88(18) yes C25 . Ti1 . O1 . 101.14(19) yes Ti1 . N1 . Si1 . 133.3(3) yes Ti1 . N1 . C1 . 92.2(4) yes Si1 . N1 . C1 . 129.2(4) yes Ti1 . N2 . C1 . 91.5(3) yes Ti1 . N2 . C8 . 145.2(4) yes C1 . N2 . C8 . 121.4(5) yes C10 . N3 . C11 . 110.7(5) yes C10 . N3 . C12 . 109.4(5) yes C11 . N3 . C12 . 109.2(5) yes Ti1 . N4 . C16 . 91.5(4) yes Ti1 . N4 . C17 . 145.4(3) yes C16 . N4 . C17 . 120.8(5) yes N1 . Si1 . C13 . 108.7(3) yes N1 . Si1 . C14 . 109.1(3) yes C13 . Si1 . C14 . 108.7(3) yes N1 . Si1 . C15 . 112.7(3) yes C13 . Si1 . C15 . 108.4(4) yes C14 . Si1 . C15 . 109.2(4) yes N1 . C1 . N2 . 112.7(5) yes N1 . C1 . C2 . 123.8(5) yes N2 . C1 . C2 . 123.5(5) yes C1 . C2 . C3 . 120.7(6) yes C1 . C2 . C7 . 120.7(6) yes C3 . C2 . C7 . 118.6(6) yes C2 . C3 . C4 . 119.9(7) yes C3 . C4 . C5 . 120.7(7) yes C4 . C5 . C6 . 119.5(7) yes C5 . C6 . C7 . 120.4(7) yes C2 . C7 . C6 . 120.9(7) yes N2 . C8 . C9 . 114.1(4) yes C8 . C9 . C10 . 110.7(4) yes N3 . C10 . C9 . 113.3(5) yes Ti1 . C16 . N4 . 54.3(3) yes Ti1 . C16 . O1 . 53.4(3) yes N4 . C16 . O1 . 106.4(5) yes Ti1 . C16 . O2 . 170.5(5) yes N4 . C16 . O2 . 130.1(6) yes O1 . C16 . O2 . 123.5(6) yes N4 . C17 . C18 . 106.9(4) yes N4 . C17 . C19 . 107.7(5) yes C18 . C17 . C19 . 112.5(5) yes N4 . C17 . C20 . 111.6(5) yes C18 . C17 . C20 . 108.4(6) yes C19 . C17 . C20 . 109.8(5) yes Ti1 . C21 . C22 . 71.8(3) yes Ti1 . C21 . C25 . 73.0(3) yes C22 . C21 . C25 . 108.8(5) yes Ti1 . C21 . C26 . 126.9(4) yes C22 . C21 . C26 . 127.6(5) yes C25 . C21 . C26 . 123.2(5) yes Ti1 . C22 . C21 . 73.9(3) yes Ti1 . C22 . C23 . 71.2(3) yes C21 . C22 . C23 . 107.2(5) yes Ti1 . C22 . C27 . 125.0(4) yes C21 . C22 . C27 . 127.7(5) yes C23 . C22 . C27 . 124.8(6) yes Ti1 . C23 . C22 . 73.8(3) yes Ti1 . C23 . C24 . 73.8(4) yes C22 . C23 . C24 . 108.2(6) yes Ti1 . C23 . C28 . 120.8(4) yes C22 . C23 . C28 . 124.5(7) yes C24 . C23 . C28 . 127.3(6) yes Ti1 . C24 . C23 . 71.6(4) yes Ti1 . C24 . C25 . 74.2(4) yes C23 . C24 . C25 . 108.4(5) yes Ti1 . C24 . C29 . 123.7(4) yes C23 . C24 . C29 . 125.6(7) yes C25 . C24 . C29 . 125.8(7) yes Ti1 . C25 . C21 . 72.8(3) yes Ti1 . C25 . C24 . 71.5(3) yes C21 . C25 . C24 . 107.3(6) yes Ti1 . C25 . C30 . 124.8(4) yes C21 . C25 . C30 . 125.8(6) yes C24 . C25 . C30 . 126.8(6) yes Ti1 . O1 . C16 . 93.5(3) yes 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 . 2.087(5) yes Ti1 . N2 . 2.131(4) yes Ti1 . N4 . 1.991(5) yes Ti1 . C16 . 2.450(6) yes Ti1 . C21 . 2.406(5) yes Ti1 . C22 . 2.379(5) yes Ti1 . C23 . 2.346(7) yes Ti1 . C24 . 2.374(6) yes Ti1 . C25 . 2.409(6) yes Ti1 . O1 . 1.971(4) yes N1 . Si1 . 1.757(5) yes N1 . C1 . 1.356(7) yes N2 . C1 . 1.313(7) yes N2 . C8 . 1.475(6) yes N3 . C10 . 1.457(7) yes N3 . C11 . 1.451(8) yes N3 . C12 . 1.470(7) yes N4 . C16 . 1.378(7) yes N4 . C17 . 1.487(8) yes Si1 . C13 . 1.856(6) yes Si1 . C14 . 1.860(7) yes Si1 . C15 . 1.851(8) yes C1 . C2 . 1.487(8) yes C2 . C3 . 1.392(8) yes C2 . C7 . 1.380(8) yes C3 . C4 . 1.400(9) yes C4 . C5 . 1.36(1) yes C5 . C6 . 1.381(11) yes C6 . C7 . 1.381(9) yes C8 . C9 . 1.527(8) yes C9 . C10 . 1.518(7) yes C16 . O1 . 1.339(7) yes C16 . O2 . 1.213(7) yes C17 . C18 . 1.518(8) yes C17 . C19 . 1.534(9) yes C17 . C20 . 1.537(8) yes C21 . C22 . 1.410(8) yes C21 . C25 . 1.414(8) yes C21 . C26 . 1.516(7) yes C22 . C23 . 1.420(8) yes C22 . C27 . 1.502(8) yes C23 . C24 . 1.41(1) yes C23 . C28 . 1.520(9) yes C24 . C25 . 1.414(9) yes C24 . C29 . 1.511(8) yes C25 . C30 . 1.509(9) yes