#------------------------------------------------------------------------------ #$Date: 2018-10-05 13:19:55 +0100 (Fri, 05 Oct 2018) $ #$Revision: 211332 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100810.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_1100810 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_compound_source ; [Ti(N-t-Bu){Me3SiNC(C6H5)NCH2CH2NMe2}Cl] + CO2 ; _chemical_formula_moiety ' C40 H62 N6 O2 Si2 Ti2 ' _chemical_formula_sum 'C40 H62 N6 O2 Si2 Ti2' _chemical_formula_weight 810.95 _chemical_melting_point ? _chemical_name_systematic ; [Ti2(mu-O)2(C5H4Me)2{Me3SiNC(C6H5)NCH2CH2NMe2}2] ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary 'Fourier difference maps' _cell_angle_alpha 108.200(1) _cell_angle_beta 94.168(1) _cell_angle_gamma 90.162(2) _cell_formula_units_Z 4 _cell_length_a 12.7045(4) _cell_length_b 16.1774(4) _cell_length_c 22.8120(8) _cell_measurement_reflns_used 13497 _cell_measurement_temperature 150 _cell_measurement_theta_max 24.108 _cell_measurement_theta_min 2.910 _cell_volume 4440.5 _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_measured_fraction_theta_max 0.994 _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 0.037 _diffrn_reflns_av_sigmaI/netI 0.235 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 26452 _diffrn_reflns_theta_max 24.06 _diffrn_reflns_theta_min 2.98 _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 0.45 _exptl_absorpt_correction_T_max 0.980 _exptl_absorpt_correction_T_min 0.980 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.21 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description block _exptl_crystal_F_000 1728 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.34 _refine_diff_density_min -0.34 _refine_ls_abs_structure_Flack none _refine_ls_extinction_coef 51.9(74) _refine_ls_extinction_method ; Larson 1970 Crystallographic Computing eq 22 ; _refine_ls_goodness_of_fit_ref 0.2534 _refine_ls_hydrogen_treatment 'riding model' _refine_ls_matrix_type blocked _refine_ls_number_parameters 939 _refine_ls_number_reflns 6099 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0522 _refine_ls_shift/su_max 0.0025 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_ref 0.0575 _reflns_limit_h_max 14 _reflns_limit_h_min -14 _reflns_limit_k_max 17 _reflns_limit_k_min -18 _reflns_limit_l_max 26 _reflns_limit_l_min 0 _reflns_number_gt 6099 _reflns_number_total 13969 _reflns_threshold_expression >2.00\s(I) _cod_data_source_file om049026fsi20041209_070538.cif _cod_data_source_block 10a _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic' 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 The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'unit weights' was changed to 'unit'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas The following automatic conversions were performed: '_atom_sites_solution_primary' value 'direct methods' was changed to 'direct'. '_atom_sites_solution_hydrogens' value 'geometric' was changed to 'geom'. Automatic conversion script Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius ; _cod_original_sg_symbol_H-M 'P -1 ' _cod_original_formula_sum ' C40 H62 N6 O2 Si2 Ti2 ' _cod_database_code 1100810 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_occupancy _atom_site_adp_type Ti1 1.4510(1) 0.91902(9) 0.28799(6) 0.0254 1.0000 Uani Ti2 1.3004(1) 0.81735(9) 0.20091(6) 0.0266 1.0000 Uani N1 1.4014(5) 1.0359(4) 0.3573(3) 0.0308 1.0000 Uani N2 1.4735(5) 1.0409(4) 0.2733(3) 0.0302 1.0000 Uani N3 1.4686(5) 1.0976(5) 0.1263(3) 0.0453 1.0000 Uani N4 1.3458(5) 0.6996(4) 0.1289(3) 0.0302 1.0000 Uani N5 1.2792(5) 0.6954(4) 0.2150(3) 0.0320 1.0000 Uani N6 1.2783(5) 0.6386(4) 0.3618(3) 0.0384 1.0000 Uani O1 1.3253(4) 0.8658(3) 0.2880(2) 0.0260 1.0000 Uani O2 1.4274(4) 0.8689(3) 0.2012(2) 0.0286 1.0000 Uani Si1 1.32857(18) 1.06241(15) 0.4209(1) 0.0337 1.0000 Uani Si2 1.42551(19) 0.67834(16) 0.06846(11) 0.0392 1.0000 Uani C1 1.4370(6) 1.0867(5) 0.3259(3) 0.0292 1.0000 Uani C2 1.4419(6) 1.1847(5) 0.3493(3) 0.0273 1.0000 Uani C3 1.3659(7) 1.2332(6) 0.3306(5) 0.0546 1.0000 Uani C4 1.3696(7) 1.3233(6) 0.3536(5) 0.0657 1.0000 Uani C5 1.4537(7) 1.3635(6) 0.3957(4) 0.0462 1.0000 Uani C6 1.5296(8) 1.3145(6) 0.4142(4) 0.0516 1.0000 Uani C7 1.5248(7) 1.2270(6) 0.3905(4) 0.0483 1.0000 Uani C8 1.5146(6) 1.0784(5) 0.2287(3) 0.0322 1.0000 Uani C9 1.4379(6) 1.0575(5) 0.1710(3) 0.0346 1.0000 Uani C10 1.4144(8) 1.0535(7) 0.0648(4) 0.0660 1.0000 Uani C11 1.4418(8) 1.1887(6) 0.1453(5) 0.0662 1.0000 Uani C12 1.3961(8) 1.1443(6) 0.4894(4) 0.0569 1.0000 Uani C13 1.1982(7) 1.1052(7) 0.4028(5) 0.0639 1.0000 Uani C14 1.3066(7) 0.9597(5) 0.4400(4) 0.0481 1.0000 Uani C15 1.6330(6) 0.8728(6) 0.2753(4) 0.0410 1.0000 Uani C16 1.6376(6) 0.9468(6) 0.3290(4) 0.0410 1.0000 Uani C17 1.5779(6) 0.9243(6) 0.3730(4) 0.0401 1.0000 Uani C18 1.5384(6) 0.8398(5) 0.3474(4) 0.0377 1.0000 Uani C19 1.5707(6) 0.8084(6) 0.2876(4) 0.0392 1.0000 Uani C20 1.6857(7) 0.8663(7) 0.2183(4) 0.0619 1.0000 Uani C21 1.3151(6) 0.6500(5) 0.1615(4) 0.0298 1.0000 Uani C22 1.3145(6) 0.5527(5) 0.1395(4) 0.0311 1.0000 Uani C23 1.3862(7) 0.5074(6) 0.1651(5) 0.0547 1.0000 Uani C24 1.3835(7) 0.4165(6) 0.1440(5) 0.0628 1.0000 Uani C25 1.3144(8) 0.3720(6) 0.0978(4) 0.0542 1.0000 Uani C26 1.2429(9) 0.4150(6) 0.0721(5) 0.0688 1.0000 Uani C27 1.2430(8) 0.5058(7) 0.0921(4) 0.0585 1.0000 Uani C28 1.2375(6) 0.6573(6) 0.2587(3) 0.0371 1.0000 Uani C29 1.3108(6) 0.6821(5) 0.3183(3) 0.0335 1.0000 Uani C30 1.3150(7) 0.5490(6) 0.3456(4) 0.0524 1.0000 Uani C31 1.3196(8) 0.6850(6) 0.4243(4) 0.0602 1.0000 Uani C32 1.372(1) 0.5915(7) -0.0014(4) 0.0843 1.0000 Uani C33 1.5577(8) 0.6434(8) 0.0917(5) 0.0755 1.0000 Uani C34 1.4412(8) 0.7796(6) 0.0498(4) 0.0572 1.0000 Uani C35 1.1219(6) 0.8682(6) 0.2164(4) 0.0371 1.0000 Uani C36 1.1847(6) 0.9308(5) 0.2024(4) 0.0375 1.0000 Uani C37 1.2121(6) 0.8967(6) 0.1413(4) 0.0400 1.0000 Uani C38 1.1702(6) 0.8113(5) 0.1180(4) 0.0343 1.0000 Uani C39 1.1141(6) 0.7947(5) 0.1644(4) 0.0350 1.0000 Uani C40 1.0739(7) 0.8779(7) 0.2768(4) 0.0617 1.0000 Uani H31 1.3093(7) 1.2037(6) 0.3012(5) 0.0706 1.0000 Uiso H41 1.3163(7) 1.3572(6) 0.3405(5) 0.0838 1.0000 Uiso H51 1.4584(7) 1.4258(6) 0.4121(4) 0.0630 1.0000 Uiso H61 1.5862(8) 1.3424(6) 0.4442(4) 0.0715 1.0000 Uiso H71 1.5801(7) 1.1931(6) 0.4017(4) 0.0624 1.0000 Uiso H81 1.5219(6) 1.1404(5) 0.2468(3) 0.0486 1.0000 Uiso H82 1.5821(6) 1.0547(5) 0.2174(3) 0.0486 1.0000 Uiso H91 1.3695(6) 1.0771(5) 0.1837(3) 0.0506 1.0000 Uiso H92 1.4350(6) 0.9955(5) 0.1519(3) 0.0506 1.0000 Uiso H101 1.4353(8) 1.0811(7) 0.0356(4) 0.0850 1.0000 Uiso H102 1.4335(8) 0.9935(7) 0.0514(4) 0.0850 1.0000 Uiso H103 1.3393(8) 1.0570(7) 0.0672(4) 0.0850 1.0000 Uiso H111 1.4627(8) 1.2150(6) 0.1154(5) 0.0890 1.0000 Uiso H112 1.4789(8) 1.2173(6) 0.1847(5) 0.0890 1.0000 Uiso H113 1.3671(8) 1.1945(6) 0.1489(5) 0.0890 1.0000 Uiso H121 1.3520(8) 1.1566(6) 0.5234(4) 0.0718 1.0000 Uiso H122 1.4090(8) 1.1967(6) 0.4795(4) 0.0718 1.0000 Uiso H123 1.4620(8) 1.1223(6) 0.5007(4) 0.0718 1.0000 Uiso H131 1.1584(7) 1.1195(7) 0.4387(5) 0.0889 1.0000 Uiso H132 1.2095(7) 1.1564(7) 0.3911(5) 0.0889 1.0000 Uiso H133 1.1599(7) 1.0619(7) 0.3693(5) 0.0889 1.0000 Uiso H141 1.2658(7) 0.9712(5) 0.4754(4) 0.0690 1.0000 Uiso H142 1.3734(7) 0.9370(5) 0.4489(4) 0.0690 1.0000 Uiso H143 1.2692(7) 0.9179(5) 0.4051(4) 0.0690 1.0000 Uiso H161 1.6733(6) 1.0014(6) 0.3343(4) 0.0543 1.0000 Uiso H171 1.5678(6) 0.9619(6) 0.4140(4) 0.0548 1.0000 Uiso H181 1.4959(6) 0.8089(5) 0.3672(4) 0.0546 1.0000 Uiso H191 1.5538(6) 0.7516(6) 0.2588(4) 0.0530 1.0000 Uiso H201 1.6707(7) 0.8096(7) 0.1890(4) 0.0860 1.0000 Uiso H202 1.7606(7) 0.8746(7) 0.2278(4) 0.0860 1.0000 Uiso H203 1.6595(7) 0.9098(7) 0.2009(4) 0.0860 1.0000 Uiso H231 1.4375(7) 0.5387(6) 0.1975(5) 0.0696 1.0000 Uiso H241 1.4324(7) 0.3855(6) 0.1628(5) 0.0800 1.0000 Uiso H251 1.3149(8) 0.3096(6) 0.0830(4) 0.0732 1.0000 Uiso H261 1.1919(9) 0.3830(6) 0.0398(5) 0.0877 1.0000 Uiso H271 1.1932(8) 0.5360(7) 0.0731(4) 0.0788 1.0000 Uiso H281 1.2345(6) 0.5950(6) 0.2411(3) 0.0547 1.0000 Uiso H282 1.1679(6) 0.6780(6) 0.2679(3) 0.0547 1.0000 Uiso H291 1.3815(6) 0.6662(5) 0.3080(3) 0.0511 1.0000 Uiso H292 1.3087(6) 0.7439(5) 0.3374(3) 0.0511 1.0000 Uiso H301 1.2918(7) 0.5218(6) 0.3744(4) 0.0773 1.0000 Uiso H302 1.3906(7) 0.5492(6) 0.3468(4) 0.0773 1.0000 Uiso H303 1.2861(7) 0.5171(6) 0.3046(4) 0.0773 1.0000 Uiso H311 1.2975(8) 0.6558(6) 0.4523(4) 0.0842 1.0000 Uiso H312 1.3953(8) 0.6869(6) 0.4258(4) 0.0842 1.0000 Uiso H313 1.2940(8) 0.7432(6) 0.4363(4) 0.0842 1.0000 Uiso H321 1.420(1) 0.5828(7) -0.0334(4) 0.0971 1.0000 Uiso H322 1.364(1) 0.5385(7) 0.0085(4) 0.0971 1.0000 Uiso H323 1.305(1) 0.6080(7) -0.0154(4) 0.0971 1.0000 Uiso H331 1.6021(8) 0.6317(8) 0.0579(5) 0.0980 1.0000 Uiso H332 1.5896(8) 0.6891(8) 0.1263(5) 0.0980 1.0000 Uiso H333 1.5492(8) 0.5918(8) 0.1033(5) 0.0980 1.0000 Uiso H341 1.4854(8) 0.7703(6) 0.0160(4) 0.0746 1.0000 Uiso H342 1.4730(8) 0.8238(6) 0.0854(4) 0.0746 1.0000 Uiso H343 1.3732(8) 0.7980(6) 0.0383(4) 0.0746 1.0000 Uiso H361 1.2045(6) 0.9877(5) 0.2300(4) 0.0506 1.0000 Uiso H371 1.2519(6) 0.9262(6) 0.1192(4) 0.0576 1.0000 Uiso H381 1.1791(6) 0.7712(5) 0.0777(4) 0.0491 1.0000 Uiso H391 1.0759(6) 0.7418(5) 0.1606(4) 0.0475 1.0000 Uiso H401 1.0362(7) 0.8249(7) 0.2733(4) 0.0833 1.0000 Uiso H402 1.1284(7) 0.8891(7) 0.3100(4) 0.0833 1.0000 Uiso H403 1.0260(7) 0.9252(7) 0.2852(4) 0.0833 1.0000 Uiso Ti101 0.7970(1) 0.44156(9) 0.26711(6) 0.0277 1.0000 Uani Ti102 0.9509(1) 0.31746(9) 0.24209(6) 0.0289 1.0000 Uani N101 0.8066(5) 0.5536(4) 0.3528(3) 0.0281 1.0000 Uani N102 0.8730(5) 0.5561(4) 0.2672(3) 0.0326 1.0000 Uani N103 0.9259(5) 0.6254(5) 0.1303(3) 0.0429 1.0000 Uani N104 0.9425(5) 0.2052(4) 0.1563(3) 0.0299 1.0000 Uani N105 0.8739(5) 0.2031(4) 0.2421(3) 0.0345 1.0000 Uani N106 0.8266(5) 0.1318(5) 0.3783(3) 0.0388 1.0000 Uani O101 0.8611(4) 0.3733(3) 0.3060(2) 0.0280 1.0000 Uani O102 0.8848(4) 0.3845(3) 0.2027(2) 0.0311 1.0000 Uani Si101 0.76795(19) 0.57674(15) 0.4276(1) 0.0363 1.0000 Uani Si102 0.97921(18) 0.18242(16) 0.0814(1) 0.0356 1.0000 Uani C101 0.8607(6) 0.5996(5) 0.3263(4) 0.0310 1.0000 Uani C102 0.8998(6) 0.6916(5) 0.3578(3) 0.0295 1.0000 Uani C103 1.0063(7) 0.7102(5) 0.3774(4) 0.0379 1.0000 Uani C104 1.0388(6) 0.7939(6) 0.4091(4) 0.0383 1.0000 Uani C105 0.9673(7) 0.8613(5) 0.4200(4) 0.0434 1.0000 Uani C106 0.8606(7) 0.8425(6) 0.3988(4) 0.0486 1.0000 Uani C107 0.8286(6) 0.7575(6) 0.3679(4) 0.0396 1.0000 Uani C108 0.9345(6) 0.5870(6) 0.2263(4) 0.0410 1.0000 Uani C109 0.8665(7) 0.6075(7) 0.1778(4) 0.0503 1.0000 Uani C110 0.8707(8) 0.6821(7) 0.1026(5) 0.0665 1.0000 Uani C111 0.9479(11) 0.5476(8) 0.0821(6) 0.1021 1.0000 Uani C112 0.8580(8) 0.6574(6) 0.4877(4) 0.0566 1.0000 Uani C113 0.6289(7) 0.6164(7) 0.4304(5) 0.0659 1.0000 Uani C114 0.7700(7) 0.4727(5) 0.4466(4) 0.0454 1.0000 Uani C115 0.6627(6) 0.3659(6) 0.1858(4) 0.0412 1.0000 Uani C116 0.6486(6) 0.4553(7) 0.1972(4) 0.0477 1.0000 Uani C117 0.6217(6) 0.4927(7) 0.2583(4) 0.0506 1.0000 Uani C118 0.6173(6) 0.4256(7) 0.2849(4) 0.0513 1.0000 Uani C119 0.6431(6) 0.3490(6) 0.2403(4) 0.0421 1.0000 Uani C120 0.6913(7) 0.3040(6) 0.1265(4) 0.0545 1.0000 Uani C121 0.8873(6) 0.1578(5) 0.1826(4) 0.0309 1.0000 Uani C122 0.8485(6) 0.0681(5) 0.1521(3) 0.0286 1.0000 Uani C123 0.7443(6) 0.0476(5) 0.1286(3) 0.0310 1.0000 Uani C124 0.7129(7) -0.0373(6) 0.0967(4) 0.0462 1.0000 Uani C125 0.7834(8) -0.1032(6) 0.0879(4) 0.0495 1.0000 Uani C126 0.8861(7) -0.0844(6) 0.1114(4) 0.0454 1.0000 Uani C127 0.9181(6) -0.0005(5) 0.1425(4) 0.0358 1.0000 Uani C128 0.8134(6) 0.1708(6) 0.2830(3) 0.0365 1.0000 Uani C129 0.8827(7) 0.1393(6) 0.3270(4) 0.0454 1.0000 Uani C130 0.8207(9) 0.2123(7) 0.4253(4) 0.0740 1.0000 Uani C131 0.8783(8) 0.0700(7) 0.4049(5) 0.0680 1.0000 Uani C132 0.8916(7) 0.1030(6) 0.0218(4) 0.0469 1.0000 Uani C133 0.9780(8) 0.2854(6) 0.0624(4) 0.0597 1.0000 Uani C134 1.1159(7) 0.1406(7) 0.0770(4) 0.0560 1.0000 Uani C135 1.0850(6) 0.3865(6) 0.3238(4) 0.0400 1.0000 Uani C136 1.1004(6) 0.4117(6) 0.2715(4) 0.0463 1.0000 Uani C137 1.1297(6) 0.3383(7) 0.2245(4) 0.0523 1.0000 Uani C138 1.1286(6) 0.2691(7) 0.2479(5) 0.0525 1.0000 Uani C139 1.1006(6) 0.2978(6) 0.3089(4) 0.0447 1.0000 Uani C140 1.0555(7) 0.4476(7) 0.3858(4) 0.0682 1.0000 Uani H1031 1.0562(7) 0.6643(5) 0.3688(4) 0.0504 1.0000 Uiso H1041 1.1115(6) 0.8068(6) 0.4240(4) 0.0550 1.0000 Uiso H1051 0.9905(7) 0.9202(5) 0.4417(4) 0.0601 1.0000 Uiso H1061 0.8106(7) 0.8883(6) 0.4057(4) 0.0680 1.0000 Uiso H1071 0.7558(6) 0.7437(6) 0.3536(4) 0.0518 1.0000 Uiso H1081 0.9739(6) 0.6386(6) 0.2504(4) 0.0608 1.0000 Uiso H1082 0.9823(6) 0.5428(6) 0.2068(4) 0.0608 1.0000 Uiso H1091 0.8267(7) 0.6579(7) 0.1969(4) 0.0747 1.0000 Uiso H1092 0.8190(7) 0.5588(7) 0.1585(4) 0.0747 1.0000 Uiso H1101 0.9115(8) 0.6930(7) 0.0718(5) 0.1007 1.0000 Uiso H1102 0.8600(8) 0.7360(7) 0.1342(5) 0.1007 1.0000 Uiso H1103 0.8035(8) 0.6562(7) 0.0837(5) 0.1007 1.0000 Uiso H1111 0.9880(11) 0.5616(8) 0.0523(6) 0.1279 1.0000 Uiso H1112 0.9871(11) 0.5091(8) 0.0995(6) 0.1279 1.0000 Uiso H1113 0.8822(11) 0.5196(8) 0.0623(6) 0.1279 1.0000 Uiso H1121 0.8322(8) 0.6671(6) 0.5277(4) 0.0720 1.0000 Uiso H1122 0.9277(8) 0.6347(6) 0.4875(4) 0.0720 1.0000 Uiso H1123 0.8602(8) 0.7115(6) 0.4786(4) 0.0720 1.0000 Uiso H1131 0.6075(7) 0.6291(7) 0.4717(5) 0.0869 1.0000 Uiso H1132 0.6260(7) 0.6682(7) 0.4184(5) 0.0869 1.0000 Uiso H1133 0.5824(7) 0.5724(7) 0.4024(5) 0.0869 1.0000 Uiso H1141 0.7489(7) 0.4832(5) 0.4879(4) 0.0636 1.0000 Uiso H1142 0.8403(7) 0.4509(5) 0.4442(4) 0.0636 1.0000 Uiso H1143 0.7223(7) 0.4306(5) 0.4179(4) 0.0636 1.0000 Uiso H1161 0.6564(6) 0.4858(7) 0.1678(4) 0.0646 1.0000 Uiso H1171 0.6084(6) 0.5530(7) 0.2783(4) 0.0610 1.0000 Uiso H1181 0.5994(6) 0.4313(7) 0.3262(4) 0.0690 1.0000 Uiso H1191 0.6471(6) 0.2929(6) 0.2463(4) 0.0598 1.0000 Uiso H1201 0.6961(7) 0.2469(6) 0.1308(4) 0.0667 1.0000 Uiso H1202 0.7581(7) 0.3212(6) 0.1162(4) 0.0667 1.0000 Uiso H1203 0.6380(7) 0.3032(6) 0.0943(4) 0.0667 1.0000 Uiso H1231 0.6944(6) 0.0934(5) 0.1343(3) 0.0423 1.0000 Uiso H1241 0.6406(7) -0.0506(6) 0.0810(4) 0.0557 1.0000 Uiso H1251 0.7616(8) -0.1621(6) 0.0655(4) 0.0630 1.0000 Uiso H1261 0.9359(7) -0.1302(6) 0.1058(4) 0.0607 1.0000 Uiso H1271 0.9904(6) 0.0122(5) 0.1584(4) 0.0501 1.0000 Uiso H1281 0.7721(6) 0.2172(6) 0.3068(3) 0.0542 1.0000 Uiso H1282 0.7673(6) 0.1236(6) 0.2585(3) 0.0542 1.0000 Uiso H1291 0.9410(7) 0.1801(6) 0.3428(4) 0.0661 1.0000 Uiso H1292 0.9087(7) 0.0835(6) 0.3050(4) 0.0661 1.0000 Uiso H1301 0.7828(9) 0.2050(7) 0.4583(4) 0.0913 1.0000 Uiso H1302 0.8909(9) 0.2343(7) 0.4411(4) 0.0913 1.0000 Uiso H1303 0.7849(9) 0.2528(7) 0.4083(4) 0.0913 1.0000 Uiso H1311 0.8408(8) 0.0649(7) 0.4388(5) 0.0982 1.0000 Uiso H1312 0.9495(8) 0.0900(7) 0.4196(5) 0.0982 1.0000 Uiso H1313 0.8789(8) 0.0142(7) 0.3737(5) 0.0982 1.0000 Uiso H1321 0.9172(7) 0.0938(6) -0.0182(4) 0.0607 1.0000 Uiso H1322 0.8903(7) 0.0488(6) 0.0308(4) 0.0607 1.0000 Uiso H1323 0.8216(7) 0.1252(6) 0.0221(4) 0.0607 1.0000 Uiso H1331 0.9981(8) 0.2746(6) 0.0209(4) 0.0815 1.0000 Uiso H1332 1.0272(8) 0.3265(6) 0.0908(4) 0.0815 1.0000 Uiso H1333 0.9085(8) 0.3087(6) 0.0655(4) 0.0815 1.0000 Uiso H1341 1.1363(7) 0.1277(7) 0.0355(4) 0.0687 1.0000 Uiso H1342 1.1640(7) 0.1834(7) 0.1047(4) 0.0687 1.0000 Uiso H1343 1.1174(7) 0.0885(7) 0.0887(4) 0.0687 1.0000 Uiso H1361 1.0918(6) 0.4693(6) 0.2688(4) 0.0648 1.0000 Uiso H1371 1.1481(6) 0.3367(7) 0.1841(4) 0.0680 1.0000 Uiso H1381 1.1444(6) 0.2102(7) 0.2255(5) 0.0635 1.0000 Uiso H1391 1.0929(6) 0.2631(6) 0.3358(4) 0.0604 1.0000 Uiso H1401 1.0491(7) 0.4158(7) 0.4146(4) 0.0778 1.0000 Uiso H1402 1.1095(7) 0.4923(7) 0.4018(4) 0.0778 1.0000 Uiso H1403 0.9895(7) 0.4738(7) 0.3800(4) 0.0778 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 0.0239(7) 0.0272(8) 0.0250(7) 0.0085(6) -0.0009(6) 0.0021(6) Ti2 0.0229(7) 0.0298(8) 0.0276(8) 0.0101(6) 0.0000(6) 0.0040(6) N1 0.037(4) 0.026(4) 0.031(4) 0.011(3) 0.003(3) -0.001(3) N2 0.031(4) 0.030(4) 0.033(4) 0.015(3) 0.003(3) 0.000(3) N3 0.034(4) 0.068(6) 0.051(5) 0.042(4) 0.010(3) -0.000(4) N4 0.039(4) 0.023(4) 0.028(4) 0.007(3) 0.005(3) 0.002(3) N5 0.037(4) 0.030(4) 0.032(4) 0.015(3) 0.003(3) 0.003(3) N6 0.039(4) 0.040(4) 0.044(4) 0.023(4) 0.004(3) 0.006(3) O1 0.026(3) 0.030(3) 0.023(3) 0.011(2) 0.001(2) 0.001(2) O2 0.035(3) 0.024(3) 0.026(3) 0.005(2) 0.007(2) 0.000(2) Si1 0.0403(14) 0.0320(13) 0.0290(12) 0.009(1) 0.007(1) 0.0041(11) Si2 0.0484(15) 0.0328(14) 0.0355(13) 0.0074(11) 0.0112(11) 0.0008(11) C1 0.030(4) 0.032(5) 0.021(4) 0.002(4) 0.001(3) 0.000(4) C2 0.029(4) 0.024(4) 0.027(4) 0.006(3) 0.001(3) -0.001(3) C3 0.048(6) 0.032(6) 0.077(7) 0.011(5) -0.009(5) 0.002(4) C4 0.039(6) 0.045(7) 0.108(9) 0.018(6) -0.005(6) 0.017(5) C5 0.043(5) 0.037(5) 0.056(6) 0.008(5) 0.014(5) -0.013(4) C6 0.066(7) 0.046(6) 0.044(6) 0.020(5) -0.014(5) -0.021(5) C7 0.049(6) 0.039(6) 0.058(6) 0.020(5) -0.018(5) -0.006(4) C8 0.038(5) 0.039(5) 0.026(4) 0.019(4) 0.006(4) -0.003(4) C9 0.038(5) 0.032(5) 0.034(5) 0.010(4) 0.006(4) 0.000(4) C10 0.081(8) 0.091(9) 0.026(5) 0.018(5) 0.010(5) 0.022(6) C11 0.065(7) 0.063(8) 0.087(8) 0.053(6) -0.024(6) -0.010(6) C12 0.077(7) 0.052(6) 0.034(5) 0.002(5) 0.007(5) -0.015(5) C13 0.047(6) 0.078(8) 0.073(7) 0.031(6) 0.017(5) 0.020(6) C14 0.069(7) 0.034(5) 0.049(5) 0.019(4) 0.024(5) -0.003(5) C15 0.039(5) 0.052(6) 0.043(5) 0.028(5) 0.013(4) 0.010(4) C16 0.025(5) 0.050(6) 0.043(5) 0.010(5) -0.008(4) 0.000(4) C17 0.032(5) 0.052(6) 0.036(5) 0.016(4) -0.008(4) 0.012(4) C18 0.039(5) 0.032(5) 0.047(5) 0.021(4) -0.005(4) 0.001(4) C19 0.034(5) 0.046(6) 0.034(5) 0.009(4) -0.001(4) 0.013(4) C20 0.042(6) 0.091(8) 0.059(6) 0.029(6) 0.021(5) 0.029(6) C21 0.022(4) 0.027(5) 0.039(5) 0.011(4) -0.005(3) -0.001(3) C22 0.030(4) 0.028(5) 0.040(5) 0.018(4) -0.001(4) -0.004(4) C23 0.031(5) 0.036(6) 0.087(7) 0.011(5) -0.021(5) -0.001(4) C24 0.047(6) 0.033(6) 0.097(8) 0.008(6) -0.008(6) 0.000(5) C25 0.067(7) 0.031(5) 0.063(6) 0.012(5) 0.006(5) 0.008(5) C26 0.099(9) 0.039(6) 0.062(7) 0.017(5) -0.039(6) -0.033(6) C27 0.061(6) 0.062(7) 0.061(6) 0.040(6) -0.028(5) -0.015(5) C28 0.029(4) 0.050(6) 0.037(5) 0.020(4) 0.001(4) 0.006(4) C29 0.030(4) 0.042(5) 0.039(5) 0.026(4) 0.007(4) 0.006(4) C30 0.050(6) 0.045(6) 0.069(6) 0.029(5) -0.007(5) -0.001(5) C31 0.081(7) 0.068(7) 0.045(6) 0.034(5) 0.017(5) 0.033(6) C32 0.135(11) 0.068(8) 0.038(6) -0.003(6) 0.024(6) -0.012(7) C33 0.060(7) 0.081(9) 0.086(8) 0.023(7) 0.024(6) 0.023(6) C34 0.074(7) 0.054(7) 0.037(5) 0.003(5) 0.019(5) 0.003(5) C35 0.020(4) 0.056(6) 0.036(5) 0.018(4) -0.002(4) 0.005(4) C36 0.026(4) 0.030(5) 0.051(6) 0.010(4) -0.018(4) 0.000(4) C37 0.028(5) 0.053(6) 0.049(5) 0.031(5) -0.006(4) 0.004(4) C38 0.041(5) 0.031(5) 0.028(4) 0.008(4) -0.009(4) -0.002(4) C39 0.017(4) 0.038(5) 0.048(5) 0.013(4) -0.009(4) 0.000(4) C40 0.043(6) 0.076(8) 0.069(7) 0.022(6) 0.017(5) 0.020(5) Ti101 0.0257(8) 0.0316(9) 0.0263(8) 0.0098(7) 0.0015(6) -0.0001(6) Ti102 0.0259(8) 0.0331(9) 0.0253(8) 0.0061(7) -0.0000(6) 0.0013(6) N101 0.033(4) 0.024(4) 0.027(4) 0.007(3) 0.007(3) -0.006(3) N102 0.039(4) 0.031(4) 0.028(4) 0.010(3) 0.003(3) -0.007(3) N103 0.043(4) 0.053(5) 0.038(4) 0.021(4) 0.007(3) -0.009(4) N104 0.027(4) 0.033(4) 0.029(4) 0.007(3) 0.007(3) 0.001(3) N105 0.043(4) 0.043(4) 0.019(3) 0.011(3) 0.004(3) 0.005(3) N106 0.039(4) 0.055(5) 0.031(4) 0.027(4) -0.000(3) -0.006(4) O101 0.028(3) 0.029(3) 0.028(3) 0.012(2) 0.002(2) 0.005(2) O102 0.027(3) 0.039(3) 0.028(3) 0.010(2) 0.006(2) 0.003(2) Si101 0.0438(14) 0.0334(14) 0.0302(12) 0.0066(11) 0.008(1) -0.0006(11) Si102 0.0363(13) 0.0423(15) 0.0278(12) 0.0090(11) 0.009(1) 0.0012(11) C101 0.019(4) 0.042(5) 0.034(5) 0.017(4) -0.008(3) 0.001(4) C102 0.019(4) 0.034(5) 0.035(4) 0.011(4) -0.004(3) -0.005(3) C103 0.050(6) 0.030(5) 0.034(5) 0.010(4) 0.002(4) 0.003(4) C104 0.036(5) 0.042(6) 0.044(5) 0.024(4) -0.001(4) -0.005(4) C105 0.062(6) 0.024(5) 0.047(5) 0.016(4) -0.001(4) -0.005(4) C106 0.041(6) 0.041(6) 0.070(6) 0.025(5) 0.010(5) 0.008(4) C107 0.028(5) 0.038(6) 0.051(5) 0.013(4) 0.000(4) 0.000(4) C108 0.041(5) 0.050(6) 0.038(5) 0.022(4) 0.004(4) -0.007(4) C109 0.040(5) 0.064(7) 0.059(6) 0.035(5) 0.010(5) -0.006(5) C110 0.059(7) 0.078(8) 0.078(8) 0.045(7) 0.014(6) 0.011(6) C111 0.141(12) 0.08(1) 0.09(1) 0.031(8) 0.039(9) 0.033(9) C112 0.089(8) 0.035(6) 0.046(6) 0.012(5) 0.005(5) -0.015(5) C113 0.061(7) 0.072(8) 0.063(7) 0.013(6) 0.026(5) 0.012(6) C114 0.064(6) 0.032(5) 0.041(5) 0.013(4) 0.007(4) -0.016(4) C115 0.027(5) 0.060(7) 0.031(5) 0.009(4) -0.007(4) 0.002(4) C116 0.029(5) 0.069(7) 0.055(6) 0.036(5) -0.006(4) -0.002(5) C117 0.030(5) 0.053(6) 0.052(6) -0.003(5) -0.016(4) 0.004(4) C118 0.023(5) 0.088(8) 0.042(5) 0.018(6) 0.005(4) -0.016(5) C119 0.037(5) 0.039(6) 0.053(6) 0.019(5) -0.003(4) -0.018(4) C120 0.048(6) 0.070(7) 0.042(5) 0.014(5) -0.010(4) 0.005(5) C121 0.034(5) 0.025(5) 0.034(5) 0.010(4) -0.000(4) 0.007(4) C122 0.037(5) 0.029(5) 0.025(4) 0.015(4) 0.005(3) 0.001(4) C123 0.031(5) 0.037(5) 0.027(4) 0.013(4) 0.002(3) 0.004(4) C124 0.041(5) 0.063(7) 0.024(4) -0.002(5) 0.003(4) -0.000(5) C125 0.070(7) 0.036(6) 0.035(5) -0.002(4) 0.015(5) -0.009(5) C126 0.056(6) 0.025(5) 0.059(6) 0.017(5) 0.012(5) 0.004(4) C127 0.032(5) 0.036(5) 0.045(5) 0.022(4) -0.001(4) 0.007(4) C128 0.033(5) 0.046(5) 0.032(4) 0.012(4) 0.007(4) -0.004(4) C129 0.046(5) 0.056(6) 0.045(5) 0.029(5) 0.015(4) 0.017(5) C130 0.110(9) 0.064(8) 0.040(6) 0.005(6) 0.006(6) 0.012(7) C131 0.067(7) 0.084(8) 0.074(7) 0.055(7) 0.005(6) 0.004(6) C132 0.057(6) 0.052(6) 0.028(5) 0.008(4) -0.001(4) -0.013(5) C133 0.065(7) 0.073(8) 0.048(6) 0.027(5) 0.015(5) 0.003(6) C134 0.049(6) 0.074(7) 0.039(5) 0.006(5) 0.012(4) 0.012(5) C135 0.029(5) 0.049(6) 0.041(5) 0.013(4) -0.003(4) -0.002(4) C136 0.033(5) 0.063(7) 0.044(6) 0.023(5) -0.019(4) -0.017(4) C137 0.029(5) 0.079(8) 0.045(6) 0.015(6) 0.002(4) -0.010(5) C138 0.015(4) 0.062(7) 0.060(7) -0.007(6) -0.009(4) 0.004(4) C139 0.031(5) 0.047(6) 0.063(6) 0.031(5) -0.014(4) 0.001(4) C140 0.046(6) 0.098(9) 0.037(5) -0.009(6) -0.019(4) 0.009(6) 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 '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 '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 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 Ti2 . Ti1 . N1 . 118.88(17) yes Ti2 . Ti1 . N2 . 110.52(17) yes N1 . Ti1 . N2 . 61.7(2) yes Ti2 . Ti1 . O1 . 42.75(14) yes N1 . Ti1 . O1 . 90.1(2) yes N2 . Ti1 . O1 . 126.2(2) yes Ti2 . Ti1 . O2 . 40.42(15) yes N1 . Ti1 . O2 . 135.8(2) yes N2 . Ti1 . O2 . 87.8(2) yes O1 . Ti1 . O2 . 83.2(2) yes Ti2 . Ti1 . C15 . 115.6(2) yes N1 . Ti1 . C15 . 125.4(3) yes N2 . Ti1 . C15 . 96.3(3) yes O1 . Ti1 . C15 . 135.5(3) yes O2 . Ti1 . C15 . 86.5(2) yes Ti2 . Ti1 . C16 . 149.2(2) yes N1 . Ti1 . C16 . 91.9(3) yes N2 . Ti1 . C16 . 81.8(3) yes O1 . Ti1 . C16 . 148.2(3) yes O2 . Ti1 . C16 . 116.0(2) yes Ti2 . Ti1 . C17 . 145.6(2) yes N1 . Ti1 . C17 . 79.9(3) yes N2 . Ti1 . C17 . 103.7(3) yes O1 . Ti1 . C17 . 115.7(3) yes O2 . Ti1 . C17 . 141.6(2) yes Ti2 . Ti1 . C18 . 112.0(2) yes N1 . Ti1 . C18 . 103.7(3) yes N2 . Ti1 . C18 . 136.5(3) yes O1 . Ti1 . C18 . 92.0(3) yes O2 . Ti1 . C18 . 120.1(3) yes Ti2 . Ti1 . C19 . 97.4(2) yes N1 . Ti1 . C19 . 135.5(3) yes N2 . Ti1 . C19 . 130.5(3) yes O1 . Ti1 . C19 . 102.1(3) yes O2 . Ti1 . C19 . 88.4(2) yes C15 . Ti1 . C16 . 33.6(3) yes C15 . Ti1 . C17 . 56.2(3) yes C16 . Ti1 . C17 . 34.1(3) yes C15 . Ti1 . C18 . 57.0(3) yes C16 . Ti1 . C18 . 56.7(3) yes C17 . Ti1 . C18 . 33.7(3) yes C15 . Ti1 . C19 . 34.3(3) yes C16 . Ti1 . C19 . 56.3(3) yes C17 . Ti1 . C19 . 56.1(3) yes C18 . Ti1 . C19 . 34.4(3) yes Ti1 . Ti2 . N4 . 120.65(17) yes Ti1 . Ti2 . N5 . 110.52(18) yes N4 . Ti2 . N5 . 61.7(2) yes Ti1 . Ti2 . O1 . 40.44(15) yes N4 . Ti2 . O1 . 136.7(2) yes N5 . Ti2 . O1 . 87.3(2) yes Ti1 . Ti2 . O2 . 42.60(15) yes N4 . Ti2 . O2 . 90.5(2) yes N5 . Ti2 . O2 . 124.8(2) yes O1 . Ti2 . O2 . 83.0(2) yes Ti1 . Ti2 . C35 . 113.6(2) yes N4 . Ti2 . C35 . 125.7(3) yes N5 . Ti2 . C35 . 98.0(3) yes O1 . Ti2 . C35 . 85.6(2) yes O2 . Ti2 . C35 . 134.8(3) yes Ti1 . Ti2 . C36 . 96.0(2) yes N4 . Ti2 . C36 . 134.5(3) yes N5 . Ti2 . C36 . 132.4(3) yes O1 . Ti2 . C36 . 88.6(2) yes O2 . Ti2 . C36 . 101.6(3) yes Ti1 . Ti2 . C37 . 112.2(2) yes N4 . Ti2 . C37 . 102.0(3) yes N5 . Ti2 . C37 . 136.5(3) yes O1 . Ti2 . C37 . 121.0(3) yes O2 . Ti2 . C37 . 93.2(3) yes Ti1 . Ti2 . C38 . 146.4(2) yes N4 . Ti2 . C38 . 78.7(2) yes N5 . Ti2 . C38 . 102.9(3) yes O1 . Ti2 . C38 . 141.3(2) yes O2 . Ti2 . C38 . 118.0(3) yes Ti1 . Ti2 . C39 . 146.74(19) yes N4 . Ti2 . C39 . 92.6(3) yes N5 . Ti2 . C39 . 82.9(3) yes O1 . Ti2 . C39 . 114.1(2) yes O2 . Ti2 . C39 . 149.3(3) yes C35 . Ti2 . C36 . 34.4(3) yes C35 . Ti2 . C37 . 56.9(3) yes C36 . Ti2 . C37 . 34.5(3) yes C35 . Ti2 . C38 . 56.2(3) yes C36 . Ti2 . C38 . 56.8(3) yes C37 . Ti2 . C38 . 34.2(3) yes C35 . Ti2 . C39 . 33.2(3) yes C36 . Ti2 . C39 . 56.2(3) yes C37 . Ti2 . C39 . 56.4(3) yes C38 . Ti2 . C39 . 33.9(3) yes Ti1 . N1 . Si1 . 138.3(4) yes Ti1 . N1 . C1 . 91.4(4) yes Si1 . N1 . C1 . 129.7(5) yes Ti1 . N2 . C1 . 94.7(5) yes Ti1 . N2 . C8 . 140.9(5) yes C1 . N2 . C8 . 124.4(7) yes C9 . N3 . C10 . 110.6(7) yes C9 . N3 . C11 . 110.2(7) yes C10 . N3 . C11 . 108.9(7) yes Ti2 . N4 . Si2 . 135.4(4) yes Ti2 . N4 . C21 . 90.6(4) yes Si2 . N4 . C21 . 131.1(5) yes Ti2 . N5 . C21 . 94.5(5) yes Ti2 . N5 . C28 . 140.8(5) yes C21 . N5 . C28 . 124.6(7) yes C29 . N6 . C30 . 111.4(7) yes C29 . N6 . C31 . 111.0(7) yes C30 . N6 . C31 . 108.4(7) yes Ti1 . O1 . Ti2 . 96.8(2) yes Ti1 . O2 . Ti2 . 97.0(2) yes N1 . Si1 . C12 . 113.1(4) yes N1 . Si1 . C13 . 110.5(4) yes C12 . Si1 . C13 . 108.5(5) yes N1 . Si1 . C14 . 106.8(3) yes C12 . Si1 . C14 . 108.9(4) yes C13 . Si1 . C14 . 109.0(5) yes N4 . Si2 . C32 . 113.7(4) yes N4 . Si2 . C33 . 110.3(4) yes C32 . Si2 . C33 . 107.0(5) yes N4 . Si2 . C34 . 107.2(4) yes C32 . Si2 . C34 . 109.4(5) yes C33 . Si2 . C34 . 109.2(5) yes N1 . C1 . N2 . 112.1(7) yes N1 . C1 . C2 . 124.7(6) yes N2 . C1 . C2 . 123.1(7) yes C1 . C2 . C3 . 121.5(7) yes C1 . C2 . C7 . 119.5(7) yes C3 . C2 . C7 . 119.0(8) yes C2 . C3 . C4 . 121.1(9) yes C3 . C4 . C5 . 118.0(9) yes C4 . C5 . C6 . 120.6(9) yes C5 . C6 . C7 . 120.1(9) yes C2 . C7 . C6 . 121.1(8) yes N2 . C8 . C9 . 109.6(6) yes N3 . C9 . C8 . 113.3(7) yes Ti1 . C15 . C16 . 74.4(4) yes Ti1 . C15 . C19 . 69.3(4) yes C16 . C15 . C19 . 107.0(7) yes Ti1 . C15 . C20 . 122.2(6) yes C16 . C15 . C20 . 125.2(9) yes C19 . C15 . C20 . 127.8(9) yes Ti1 . C16 . C15 . 72.0(4) yes Ti1 . C16 . C17 . 70.6(4) yes C15 . C16 . C17 . 106.5(8) yes Ti1 . C17 . C16 . 75.3(4) yes Ti1 . C17 . C18 . 71.3(4) yes C16 . C17 . C18 . 109.3(8) yes Ti1 . C18 . C17 . 75.0(5) yes Ti1 . C18 . C19 . 72.3(5) yes C17 . C18 . C19 . 107.5(8) yes Ti1 . C19 . C15 . 76.4(5) yes Ti1 . C19 . C18 . 73.4(4) yes C15 . C19 . C18 . 109.7(8) yes N4 . C21 . N5 . 113.1(7) yes N4 . C21 . C22 . 124.3(7) yes N5 . C21 . C22 . 122.5(7) yes C21 . C22 . C23 . 121.1(7) yes C21 . C22 . C27 . 120.7(7) yes C23 . C22 . C27 . 118.2(8) yes C22 . C23 . C24 . 119.9(8) yes C23 . C24 . C25 . 121.2(10) yes C24 . C25 . C26 . 119.9(9) yes C25 . C26 . C27 . 120.5(9) yes C22 . C27 . C26 . 120.2(9) yes N5 . C28 . C29 . 109.3(6) yes N6 . C29 . C28 . 111.7(7) yes Ti2 . C35 . C36 . 69.8(4) yes Ti2 . C35 . C39 . 73.8(4) yes C36 . C35 . C39 . 107.1(7) yes Ti2 . C35 . C40 . 120.6(5) yes C36 . C35 . C40 . 126.8(8) yes C39 . C35 . C40 . 126.0(9) yes Ti2 . C36 . C35 . 75.9(4) yes Ti2 . C36 . C37 . 73.7(4) yes C35 . C36 . C37 . 108.8(7) yes Ti2 . C37 . C36 . 71.8(4) yes Ti2 . C37 . C38 . 73.9(4) yes C36 . C37 . C38 . 107.4(8) yes Ti2 . C38 . C37 . 71.9(4) yes Ti2 . C38 . C39 . 74.6(4) yes C37 . C38 . C39 . 107.9(7) yes Ti2 . C39 . C35 . 73.0(4) yes Ti2 . C39 . C38 . 71.5(4) yes C35 . C39 . C38 . 108.7(8) yes Ti102 . Ti101 . N101 . 122.15(16) yes Ti102 . Ti101 . N102 . 104.73(18) yes N101 . Ti101 . N102 . 61.4(2) yes Ti102 . Ti101 . O101 . 43.48(15) yes N101 . Ti101 . O101 . 91.7(2) yes N102 . Ti101 . O101 . 119.5(2) yes Ti102 . Ti101 . O102 . 39.91(15) yes N101 . Ti101 . O102 . 138.6(2) yes N102 . Ti101 . O102 . 85.5(2) yes O101 . Ti101 . O102 . 83.4(2) yes Ti102 . Ti101 . C115 . 98.6(2) yes N101 . Ti101 . C115 . 137.7(3) yes N102 . Ti101 . C115 . 122.1(3) yes O101 . Ti101 . C115 . 114.0(3) yes O102 . Ti101 . C115 . 79.8(2) yes Ti102 . Ti101 . C116 . 126.9(2) yes N101 . Ti101 . C116 . 110.6(3) yes N102 . Ti101 . C116 . 94.2(3) yes O101 . Ti101 . C116 . 145.9(3) yes O102 . Ti101 . C116 . 94.9(3) yes Ti102 . Ti101 . C117 . 154.2(2) yes N101 . Ti101 . C117 . 81.6(3) yes N102 . Ti101 . C117 . 95.5(3) yes O101 . Ti101 . C117 . 135.7(3) yes O102 . Ti101 . C117 . 128.7(3) yes Ti102 . Ti101 . C118 . 129.0(3) yes N101 . Ti101 . C118 . 86.6(3) yes N102 . Ti101 . C118 . 126.3(3) yes O101 . Ti101 . C118 . 102.1(3) yes O102 . Ti101 . C118 . 134.6(3) yes Ti102 . Ti101 . C119 . 99.7(2) yes N101 . Ti101 . C119 . 119.5(3) yes N102 . Ti101 . C119 . 148.8(3) yes O101 . Ti101 . C119 . 91.6(3) yes O102 . Ti101 . C119 . 101.7(3) yes C115 . Ti101 . C116 . 33.4(3) yes C115 . Ti101 . C117 . 56.4(3) yes C116 . Ti101 . C117 . 33.8(3) yes C115 . Ti101 . C118 . 56.5(3) yes C116 . Ti101 . C118 . 56.0(3) yes C117 . Ti101 . C118 . 34.2(3) yes C115 . Ti101 . C119 . 33.5(3) yes C116 . Ti101 . C119 . 55.2(3) yes C117 . Ti101 . C119 . 56.2(3) yes C118 . Ti101 . C119 . 34.1(3) yes Ti101 . Ti102 . N104 . 122.52(16) yes Ti101 . Ti102 . N105 . 104.39(18) yes N104 . Ti102 . N105 . 61.8(2) yes Ti101 . Ti102 . O101 . 39.85(15) yes N104 . Ti102 . O101 . 138.1(2) yes N105 . Ti102 . O101 . 84.5(2) yes Ti101 . Ti102 . O102 . 43.32(15) yes N104 . Ti102 . O102 . 91.4(2) yes N105 . Ti102 . O102 . 118.3(2) yes O101 . Ti102 . O102 . 83.2(2) yes Ti101 . Ti102 . C135 . 100.4(2) yes N104 . Ti102 . C135 . 136.1(3) yes N105 . Ti102 . C135 . 119.8(3) yes O101 . Ti102 . C135 . 81.0(2) yes O102 . Ti102 . C135 . 117.4(3) yes Ti101 . Ti102 . C136 . 98.4(2) yes N104 . Ti102 . C136 . 121.1(3) yes N105 . Ti102 . C136 . 149.2(3) yes O101 . Ti102 . C136 . 100.7(3) yes O102 . Ti102 . C136 . 92.5(3) yes Ti101 . Ti102 . C137 . 127.1(3) yes N104 . Ti102 . C137 . 87.3(3) yes N105 . Ti102 . C137 . 128.5(3) yes O101 . Ti102 . C137 . 134.5(3) yes O102 . Ti102 . C137 . 101.3(3) yes Ti101 . Ti102 . C138 . 153.6(2) yes N104 . Ti102 . C138 . 80.8(3) yes N105 . Ti102 . C138 . 97.6(3) yes O101 . Ti102 . C138 . 130.8(3) yes O102 . Ti102 . C138 . 134.1(3) yes Ti101 . Ti102 . C139 . 129.3(2) yes N104 . Ti102 . C139 . 107.8(3) yes N105 . Ti102 . C139 . 93.1(3) yes O101 . Ti102 . C139 . 97.4(3) yes O102 . Ti102 . C139 . 148.5(3) yes C135 . Ti102 . C136 . 34.1(3) yes C135 . Ti102 . C137 . 56.5(3) yes C136 . Ti102 . C137 . 34.5(3) yes C135 . Ti102 . C138 . 55.3(3) yes C136 . Ti102 . C138 . 56.1(3) yes C137 . Ti102 . C138 . 33.7(3) yes C135 . Ti102 . C139 . 33.2(3) yes C136 . Ti102 . C139 . 56.3(3) yes C137 . Ti102 . C139 . 56.4(3) yes C138 . Ti102 . C139 . 33.5(3) yes Ti101 . N101 . Si101 . 137.3(4) yes Ti101 . N101 . C101 . 90.8(4) yes Si101 . N101 . C101 . 131.8(5) yes Ti101 . N102 . C101 . 95.8(5) yes Ti101 . N102 . C108 . 138.5(5) yes C101 . N102 . C108 . 125.2(7) yes C109 . N103 . C110 . 111.5(7) yes C109 . N103 . C111 . 112.3(8) yes C110 . N103 . C111 . 108.2(8) yes Ti102 . N104 . Si102 . 137.6(4) yes Ti102 . N104 . C121 . 91.2(4) yes Si102 . N104 . C121 . 131.0(5) yes Ti102 . N105 . C121 . 96.2(5) yes Ti102 . N105 . C128 . 139.3(5) yes C121 . N105 . C128 . 124.3(7) yes C129 . N106 . C130 . 112.4(8) yes C129 . N106 . C131 . 110.1(7) yes C130 . N106 . C131 . 108.8(7) yes Ti101 . O101 . Ti102 . 96.7(2) yes Ti101 . O102 . Ti102 . 96.8(2) yes N101 . Si101 . C112 . 113.8(4) yes N101 . Si101 . C113 . 109.5(4) yes C112 . Si101 . C113 . 110.2(5) yes N101 . Si101 . C114 . 107.1(3) yes C112 . Si101 . C114 . 107.7(4) yes C113 . Si101 . C114 . 108.4(5) yes N104 . Si102 . C132 . 114.8(4) yes N104 . Si102 . C133 . 107.7(4) yes C132 . Si102 . C133 . 107.6(4) yes N104 . Si102 . C134 . 109.6(4) yes C132 . Si102 . C134 . 108.4(4) yes C133 . Si102 . C134 . 108.7(5) yes N101 . C101 . N102 . 111.9(7) yes N101 . C101 . C102 . 124.2(7) yes N102 . C101 . C102 . 123.9(7) yes C101 . C102 . C103 . 120.8(7) yes C101 . C102 . C107 . 118.9(7) yes C103 . C102 . C107 . 120.3(7) yes C102 . C103 . C104 . 119.6(8) yes C103 . C104 . C105 . 120.7(8) yes C104 . C105 . C106 . 119.4(8) yes C105 . C106 . C107 . 119.3(8) yes C102 . C107 . C106 . 120.6(8) yes N102 . C108 . C109 . 111.8(7) yes N103 . C109 . C108 . 113.1(7) yes Ti101 . C115 . C116 . 73.1(5) yes Ti101 . C115 . C119 . 71.0(4) yes C116 . C115 . C119 . 106.3(8) yes Ti101 . C115 . C120 . 121.6(5) yes C116 . C115 . C120 . 125.3(9) yes C119 . C115 . C120 . 128.5(9) yes Ti101 . C116 . C115 . 73.5(5) yes Ti101 . C116 . C117 . 71.5(5) yes C115 . C116 . C117 . 109.2(8) yes Ti101 . C117 . C116 . 74.7(5) yes Ti101 . C117 . C118 . 72.2(5) yes C116 . C117 . C118 . 107.4(8) yes Ti101 . C118 . C117 . 73.7(5) yes Ti101 . C118 . C119 . 73.3(5) yes C117 . C118 . C119 . 107.3(8) yes Ti101 . C119 . C115 . 75.5(5) yes Ti101 . C119 . C118 . 72.7(5) yes C115 . C119 . C118 . 109.9(8) yes N104 . C121 . N105 . 110.7(7) yes N104 . C121 . C122 . 125.1(7) yes N105 . C121 . C122 . 124.1(7) yes C121 . C122 . C123 . 122.6(7) yes C121 . C122 . C127 . 120.1(7) yes C123 . C122 . C127 . 117.1(7) yes C122 . C123 . C124 . 120.6(7) yes C123 . C124 . C125 . 120.8(8) yes C124 . C125 . C126 . 119.4(8) yes C125 . C126 . C127 . 120.2(8) yes C122 . C127 . C126 . 121.8(8) yes N105 . C128 . C129 . 112.4(6) yes N106 . C129 . C128 . 111.9(6) yes Ti102 . C135 . C136 . 70.4(5) yes Ti102 . C135 . C139 . 74.1(5) yes C136 . C135 . C139 . 108.3(8) yes Ti102 . C135 . C140 . 121.1(5) yes C136 . C135 . C140 . 124.9(9) yes C139 . C135 . C140 . 126.8(9) yes Ti102 . C136 . C135 . 75.5(5) yes Ti102 . C136 . C137 . 73.7(5) yes C135 . C136 . C137 . 108.1(9) yes Ti102 . C137 . C136 . 71.9(5) yes Ti102 . C137 . C138 . 74.1(5) yes C136 . C137 . C138 . 106.7(8) yes Ti102 . C138 . C137 . 72.3(5) yes Ti102 . C138 . C139 . 74.6(5) yes C137 . C138 . C139 . 109.8(8) yes Ti102 . C139 . C135 . 72.8(5) yes Ti102 . C139 . C138 . 71.8(5) yes C135 . C139 . C138 . 107.0(9) 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 . Ti2 . 2.7749(18) yes Ti1 . N1 . 2.180(6) yes Ti1 . N2 . 2.123(6) yes Ti1 . O1 . 1.813(5) yes Ti1 . O2 . 1.892(5) yes Ti1 . C15 . 2.441(8) yes Ti1 . C16 . 2.472(8) yes Ti1 . C17 . 2.410(7) yes Ti1 . C18 . 2.364(8) yes Ti1 . C19 . 2.350(8) yes Ti2 . N4 . 2.202(6) yes Ti2 . N5 . 2.116(7) yes Ti2 . O1 . 1.897(5) yes Ti2 . O2 . 1.813(5) yes Ti2 . C35 . 2.428(7) yes Ti2 . C36 . 2.349(7) yes Ti2 . C37 . 2.374(8) yes Ti2 . C38 . 2.399(7) yes Ti2 . C39 . 2.439(7) yes N1 . Si1 . 1.720(6) yes N1 . C1 . 1.34(1) yes N2 . C1 . 1.317(9) yes N2 . C8 . 1.460(9) yes N3 . C9 . 1.44(1) yes N3 . C10 . 1.478(11) yes N3 . C11 . 1.450(11) yes N4 . Si2 . 1.717(6) yes N4 . C21 . 1.33(1) yes N5 . C21 . 1.327(9) yes N5 . C28 . 1.45(1) yes N6 . C29 . 1.46(1) yes N6 . C30 . 1.47(1) yes N6 . C31 . 1.448(11) yes Si1 . C12 . 1.854(8) yes Si1 . C13 . 1.864(9) yes Si1 . C14 . 1.869(8) yes Si2 . C32 . 1.85(1) yes Si2 . C33 . 1.87(1) yes Si2 . C34 . 1.83(1) yes C1 . C2 . 1.50(1) yes C2 . C3 . 1.373(11) yes C2 . C7 . 1.383(11) yes C3 . C4 . 1.386(13) yes C4 . C5 . 1.395(12) yes C5 . C6 . 1.375(12) yes C6 . C7 . 1.347(12) yes C8 . C9 . 1.53(1) yes C15 . C16 . 1.419(11) yes C15 . C19 . 1.414(12) yes C15 . C20 . 1.481(11) yes C16 . C17 . 1.433(12) yes C17 . C18 . 1.385(11) yes C18 . C19 . 1.393(11) yes C21 . C22 . 1.495(11) yes C22 . C23 . 1.380(11) yes C22 . C27 . 1.382(11) yes C23 . C24 . 1.395(12) yes C24 . C25 . 1.337(13) yes C25 . C26 . 1.353(13) yes C26 . C27 . 1.395(13) yes C28 . C29 . 1.53(1) yes C35 . C36 . 1.414(12) yes C35 . C39 . 1.390(11) yes C35 . C40 . 1.512(11) yes C36 . C37 . 1.400(11) yes C37 . C38 . 1.403(11) yes C38 . C39 . 1.410(11) yes Ti101 . Ti102 . 2.7653(17) yes Ti101 . N101 . 2.207(6) yes Ti101 . N102 . 2.086(7) yes Ti101 . O101 . 1.784(5) yes Ti101 . O102 . 1.910(5) yes Ti101 . C115 . 2.440(8) yes Ti101 . C116 . 2.436(8) yes Ti101 . C117 . 2.395(8) yes Ti101 . C118 . 2.375(8) yes Ti101 . C119 . 2.383(8) yes Ti102 . N104 . 2.211(6) yes Ti102 . N105 . 2.091(7) yes Ti102 . O101 . 1.916(5) yes Ti102 . O102 . 1.787(5) yes Ti102 . C135 . 2.419(8) yes Ti102 . C136 . 2.354(8) yes Ti102 . C137 . 2.377(9) yes Ti102 . C138 . 2.400(8) yes Ti102 . C139 . 2.435(8) yes N101 . Si101 . 1.737(6) yes N101 . C101 . 1.32(1) yes N102 . C101 . 1.332(9) yes N102 . C108 . 1.46(1) yes N103 . C109 . 1.46(1) yes N103 . C110 . 1.426(11) yes N103 . C111 . 1.432(12) yes N104 . Si102 . 1.730(6) yes N104 . C121 . 1.34(1) yes N105 . C121 . 1.349(9) yes N105 . C128 . 1.46(1) yes N106 . C129 . 1.45(1) yes N106 . C130 . 1.412(11) yes N106 . C131 . 1.458(11) yes Si101 . C112 . 1.881(9) yes Si101 . C113 . 1.879(9) yes Si101 . C114 . 1.865(8) yes Si102 . C132 . 1.849(8) yes Si102 . C133 . 1.85(1) yes Si102 . C134 . 1.863(8) yes C101 . C102 . 1.501(11) yes C102 . C103 . 1.40(1) yes C102 . C107 . 1.38(1) yes C103 . C104 . 1.367(11) yes C104 . C105 . 1.395(11) yes C105 . C106 . 1.404(12) yes C106 . C107 . 1.379(12) yes C108 . C109 . 1.475(11) yes C115 . C116 . 1.401(12) yes C115 . C119 . 1.392(12) yes C115 . C120 . 1.481(11) yes C116 . C117 . 1.404(12) yes C117 . C118 . 1.401(13) yes C118 . C119 . 1.394(12) yes C121 . C122 . 1.466(11) yes C122 . C123 . 1.39(1) yes C122 . C127 . 1.39(1) yes C123 . C124 . 1.381(11) yes C124 . C125 . 1.370(12) yes C125 . C126 . 1.370(12) yes C126 . C127 . 1.365(11) yes C128 . C129 . 1.496(11) yes C135 . C136 . 1.401(12) yes C135 . C139 . 1.386(12) yes C135 . C140 . 1.526(11) yes C136 . C137 . 1.401(12) yes C137 . C138 . 1.383(13) yes C138 . C139 . 1.395(12) yes