# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Eric Clot' _publ_contact_author_email ERIC.CLOT@UNIV-MONTP2.FR _publ_section_title ; Reactions of cyclopentadienyl-amidinate titanium imido compounds with CO2: cycloaddition-extrusion versus cycloaddition-insertion ; loop_ _publ_author_name 'Eric Clot' 'Catherine L Boyd' 'Aldo E Guiducci' 'Philip Mountford' # Attachment 'Revised__Mountford-Clot__xray_SI.cif' data_compound_14 _database_code_depnum_ccdc_archive 'CCDC 718337' # Local code AEG14 _chemical_name_systematic ; [Ti(C5Me5)(N-2,6-C6H3Me2){PhC(NSiMe3)2}] ; _publ_section_exptl_refinement ; No special details ; _cell_length_a 11.672(5) _cell_angle_alpha 90 _cell_length_b 15.361(2) _cell_angle_beta 100.92(4) _cell_length_c 18.018(7) _cell_angle_gamma 90 _cell_volume 3172(1) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' 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_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 '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 _chemical_formula_sum ' C31 H47 N3 Si2 Ti1 ' _chemical_formula_moiety ' C31 H47 N3 Si2 Ti1 ' _chemical_compound_source ; ? ; _chemical_formula_weight 565.81 _cell_measurement_reflns_used 32 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description 'fragment ' _exptl_crystal_colour red _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_max 0.60 _exptl_crystal_density_diffrn 1.18 _exptl_crystal_density_method none _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1217.66 _exptl_absorpt_coefficient_mu 0.37 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _diffrn_standards_interval_time 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method CCD _diffrn_ambient_temperature 150 _diffrn_reflns_number 18449 _reflns_number_total 6934 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_measured_fraction_theta_max 0.875 _reflns_number_gt 4392 _diffrn_reflns_theta_min 4.08 _diffrn_reflns_theta_max 27.58 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _reflns_limit_h_min -15 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _refine_ls_hydrogen_treatment 'riding model' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_hydrogens geometric _refine_diff_density_min -0.40 _refine_diff_density_max 0.51 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 4392 _refine_ls_number_parameters 335 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.0489 _refine_ls_goodness_of_fit_ref 1.0617 _refine_ls_shift/su_max 0.0008 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 15.3 -13.3 11.8 ; _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_extinction_coef none _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin et al., 1996) ; _computing_molecular_graphics 'CAMERON (Watkin, Prout and Pearce, 1996)' _computing_publication_material ; CRYSTALS Issue 10 (Watkin et al., 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_adp_type Ti1 0.18824(4) 0.14792(3) 0.77478(3) 0.0167 1.0000 Uani N1 0.37024(19) 0.12296(15) 0.78402(12) 0.0194 1.0000 Uani N2 0.2429(2) 0.12570(14) 0.67144(12) 0.0184 1.0000 Uani N3 0.1213(2) 0.05299(13) 0.79898(14) 0.0229 1.0000 Uani Si1 0.50341(7) 0.10679(5) 0.84783(5) 0.0243 1.0000 Uani Si2 0.19575(7) 0.11612(5) 0.57393(4) 0.0216 1.0000 Uani C1 0.3518(2) 0.11097(15) 0.70976(16) 0.0185 1.0000 Uani C2 0.4460(2) 0.07855(18) 0.67124(15) 0.0214 1.0000 Uani C3 0.4502(3) -0.0098(2) 0.65384(17) 0.0279 1.0000 Uani C4 0.5362(3) -0.0411(2) 0.61654(19) 0.0377 1.0000 Uani C5 0.6175(3) 0.0147(3) 0.5971(2) 0.0436 1.0000 Uani C6 0.6162(3) 0.1024(3) 0.6147(2) 0.0399 1.0000 Uani C7 0.5294(3) 0.13452(19) 0.65195(18) 0.0278 1.0000 Uani C8 0.4674(3) 0.1098(3) 0.94374(19) 0.0429 1.0000 Uani C9 0.5763(3) 0.0013(2) 0.8355(2) 0.0436 1.0000 Uani C10 0.6126(3) 0.1948(2) 0.8425(2) 0.0414 1.0000 Uani C11 0.0460(3) 0.1647(2) 0.54962(19) 0.0341 1.0000 Uani C12 0.1777(3) 0.00050(19) 0.54196(18) 0.0315 1.0000 Uani C13 0.2933(3) 0.1748(2) 0.51884(17) 0.0352 1.0000 Uani C14 0.0470(2) -0.00811(16) 0.82103(18) 0.0227 1.0000 Uani C15 0.0685(3) -0.0432(2) 0.89432(18) 0.0290 1.0000 Uani C16 -0.0097(3) -0.1040(2) 0.9143(2) 0.0381 1.0000 Uani C17 -0.1077(3) -0.1306(2) 0.8634(2) 0.0419 1.0000 Uani C18 -0.1273(3) -0.0979(2) 0.7912(2) 0.0349 1.0000 Uani C19 -0.0521(3) -0.03786(19) 0.76844(18) 0.0267 1.0000 Uani C20 0.1750(3) -0.0150(2) 0.95048(19) 0.0382 1.0000 Uani C21 -0.0750(3) -0.0035(2) 0.6891(2) 0.0361 1.0000 Uani C22 0.0572(3) 0.23605(17) 0.82818(17) 0.0261 1.0000 Uani C23 0.1723(3) 0.25893(19) 0.86401(17) 0.0273 1.0000 Uani C24 0.2291(3) 0.29836(18) 0.80879(16) 0.0238 1.0000 Uani C25 0.1492(3) 0.29973(18) 0.74016(17) 0.0242 1.0000 Uani C26 0.0418(3) 0.26118(18) 0.75127(18) 0.0259 1.0000 Uani C27 -0.0368(3) 0.1979(2) 0.8657(2) 0.0422 1.0000 Uani C28 0.2179(3) 0.2527(2) 0.94763(18) 0.0396 1.0000 Uani C29 0.3497(3) 0.3365(2) 0.81944(19) 0.0320 1.0000 Uani C30 0.1763(3) 0.3434(2) 0.67045(19) 0.0336 1.0000 Uani C31 -0.0723(3) 0.2582(2) 0.6969(2) 0.0359 1.0000 Uani H31 0.3915 -0.0507 0.66824 0.0340 1.0000 Uiso H41 0.5387 -0.1043 0.60355 0.0464 1.0000 Uiso H51 0.6787 -0.0081 0.5701 0.0533 1.0000 Uiso H61 0.6763 0.1426 0.6010 0.0483 1.0000 Uiso H71 0.5278 0.19777 0.66483 0.0344 1.0000 Uiso H81 0.5401 0.1008 0.98242 0.0507 1.0000 Uiso H82 0.4324 0.1676 0.95209 0.0507 1.0000 Uiso H83 0.4102 0.0626 0.94839 0.0507 1.0000 Uiso H91 0.6507 -0.0031 0.8735 0.0491 1.0000 Uiso H92 0.5235 -0.0479 0.8431 0.0491 1.0000 Uiso H93 0.5939 -0.0018 0.7834 0.0491 1.0000 Uiso H101 0.6860 0.1824 0.8797 0.0480 1.0000 Uiso H102 0.5801 0.2521 0.8547 0.0480 1.0000 Uiso H103 0.6301 0.1967 0.7903 0.0480 1.0000 Uiso H111 0.0169 0.1601 0.49388 0.0385 1.0000 Uiso H112 0.0492 0.2274 0.56492 0.0385 1.0000 Uiso H113 -0.0079 0.1326 0.57695 0.0385 1.0000 Uiso H121 0.1506 -0.00121 0.48590 0.0383 1.0000 Uiso H122 0.1187 -0.02869 0.56714 0.0383 1.0000 Uiso H123 0.2541 -0.03051 0.55567 0.0383 1.0000 Uiso H131 0.2626 0.1674 0.46350 0.0420 1.0000 Uiso H132 0.2955 0.2381 0.53191 0.0420 1.0000 Uiso H133 0.3739 0.1501 0.53182 0.0420 1.0000 Uiso H161 0.0052 -0.1286 0.9667 0.0489 1.0000 Uiso H171 -0.1634 -0.1732 0.8791 0.0534 1.0000 Uiso H181 -0.1970 -0.1181 0.7540 0.0428 1.0000 Uiso H201 0.1771 -0.0462 0.99944 0.0462 1.0000 Uiso H202 0.1716 0.0492 0.95889 0.0462 1.0000 Uiso H203 0.2469 -0.0294 0.93032 0.0462 1.0000 Uiso H211 -0.1475 -0.0311 0.6601 0.0462 1.0000 Uiso H212 -0.0854 0.0610 0.6898 0.0462 1.0000 Uiso H213 -0.0075 -0.0180 0.6644 0.0462 1.0000 Uiso H271 -0.1092 0.1883 0.8269 0.0545 1.0000 Uiso H272 -0.0539 0.2391 0.9051 0.0545 1.0000 Uiso H273 -0.0094 0.1411 0.8898 0.0545 1.0000 Uiso H281 0.3011 0.2722 0.95932 0.0493 1.0000 Uiso H282 0.1699 0.2908 0.97482 0.0493 1.0000 Uiso H283 0.2127 0.1910 0.96444 0.0493 1.0000 Uiso H291 0.3637 0.3592 0.76991 0.0384 1.0000 Uiso H292 0.3568 0.3853 0.85680 0.0384 1.0000 Uiso H293 0.4087 0.2906 0.83850 0.0384 1.0000 Uiso H301 0.1083 0.3369 0.62780 0.0411 1.0000 Uiso H302 0.1918 0.4067 0.68112 0.0411 1.0000 Uiso H303 0.2468 0.3158 0.65630 0.0411 1.0000 Uiso H311 -0.0610 0.2792 0.6462 0.0431 1.0000 Uiso H312 -0.1299 0.2965 0.7157 0.0431 1.0000 Uiso H313 -0.1023 0.1971 0.6923 0.0431 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 0.0154(2) 0.0176(2) 0.0173(2) -0.00090(19) 0.00366(16) -0.00023(18) N1 0.0161(11) 0.0238(11) 0.0182(11) -0.0038(8) 0.0030(9) -0.0015(9) N2 0.0188(11) 0.0203(11) 0.0157(11) -0.0014(8) 0.0024(8) 0.0010(8) N3 0.0221(12) 0.021(1) 0.0262(12) 0.001(1) 0.0046(9) -0.0005(9) Si1 0.0180(4) 0.0279(4) 0.0241(4) -0.0023(3) -0.0027(3) -0.0011(3) Si2 0.0259(4) 0.0228(4) 0.0147(4) 0.0005(3) 0.0007(3) -0.0027(3) C1 0.0208(13) 0.014(1) 0.0201(13) 0.000(1) 0.003(1) -0.004(1) C2 0.0184(13) 0.0302(13) 0.0145(13) 0.001(1) 0.000(1) 0.002(1) C3 0.0271(15) 0.0297(15) 0.0271(16) -0.0038(12) 0.0057(12) 0.0016(12) C4 0.0350(18) 0.0437(19) 0.0351(17) -0.0106(15) 0.0081(14) 0.0113(15) C5 0.0267(17) 0.071(3) 0.037(2) -0.0053(17) 0.0143(14) 0.0142(17) C6 0.0216(15) 0.066(2) 0.0352(19) 0.0077(17) 0.0127(13) -0.0062(15) C7 0.0243(15) 0.0335(14) 0.0267(16) 0.0031(13) 0.0074(12) -0.0034(12) C8 0.0369(19) 0.066(2) 0.0219(17) 0.0006(15) -0.0058(14) 0.0053(17) C9 0.0338(18) 0.0406(19) 0.050(2) -0.0032(16) -0.0096(16) 0.0112(15) C10 0.0272(17) 0.0431(19) 0.049(2) -0.0024(16) -0.0057(15) -0.0131(15) C11 0.0257(16) 0.0392(18) 0.0322(17) -0.0023(13) -0.0082(13) 0.0021(13) C12 0.0429(19) 0.0261(14) 0.0247(16) -0.0028(12) 0.0044(13) -0.0056(13) C13 0.0442(19) 0.0401(18) 0.0194(15) 0.0062(13) 0.0010(13) -0.0114(15) C14 0.0210(14) 0.0191(11) 0.0302(16) 0.0008(11) 0.0103(12) 0.002(1) C15 0.0342(17) 0.0248(15) 0.0309(16) 0.0024(12) 0.0137(13) 0.0034(12) C16 0.047(2) 0.0350(18) 0.0374(19) 0.0073(14) 0.0209(15) 0.0038(15) C17 0.0375(19) 0.0303(15) 0.064(3) 0.0048(17) 0.0263(17) -0.0076(14) C18 0.0255(16) 0.0290(16) 0.052(2) -0.0014(14) 0.0114(15) -0.0061(12) C19 0.0207(14) 0.0229(14) 0.0380(17) -0.0004(12) 0.0098(12) 0.0022(11) C20 0.047(2) 0.0430(19) 0.0229(17) 0.0018(14) 0.0038(14) 0.0032(15) C21 0.0283(17) 0.0398(18) 0.0386(19) 0.0045(14) 0.0020(14) 0.0012(14) C22 0.0259(15) 0.0239(14) 0.0320(16) -0.0025(12) 0.0143(12) 0.0021(11) C23 0.0338(16) 0.0230(14) 0.0275(14) -0.0067(12) 0.0123(12) 0.0008(12) C24 0.0291(15) 0.0187(13) 0.0252(15) -0.0069(11) 0.0095(12) 0.0013(11) C25 0.0272(15) 0.0184(13) 0.0288(15) -0.0019(11) 0.0100(12) 0.0020(11) C26 0.0229(14) 0.0172(13) 0.0389(17) -0.0008(12) 0.0096(12) 0.0045(11) C27 0.0368(19) 0.0371(17) 0.061(2) 0.0003(16) 0.0293(17) 0.0014(14) C28 0.052(2) 0.0427(18) 0.0257(15) -0.0099(15) 0.0126(14) 0.0027(17) C29 0.0297(16) 0.0267(16) 0.0386(18) -0.0092(13) 0.0043(13) -0.0094(12) C30 0.0407(19) 0.0244(15) 0.0369(17) 0.0048(13) 0.0103(14) -0.0039(13) C31 0.0242(16) 0.0319(16) 0.050(2) 0.0040(15) 0.0041(14) 0.0063(13) 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 . 2.134(2) yes Ti1 . N2 . 2.107(2) yes Ti1 . N3 . 1.748(2) yes Ti1 . C1 . 2.488(3) yes Ti1 . C22 . 2.378(3) yes Ti1 . C23 . 2.375(3) yes Ti1 . C24 . 2.415(3) yes Ti1 . C25 . 2.435(3) yes Ti1 . C26 . 2.420(3) yes N1 . Si1 . 1.767(2) yes N1 . C1 . 1.327(4) yes N2 . Si2 . 1.745(2) yes N2 . C1 . 1.346(4) yes N3 . C14 . 1.386(3) yes Si1 . C8 . 1.855(4) yes Si1 . C9 . 1.863(3) yes Si1 . C10 . 1.872(3) yes Si2 . C11 . 1.874(3) yes Si2 . C12 . 1.867(3) yes Si2 . C13 . 1.877(3) yes C1 . C2 . 1.492(4) yes C2 . C3 . 1.395(4) yes C2 . C7 . 1.392(4) yes C3 . C4 . 1.396(4) yes C4 . C5 . 1.373(6) yes C5 . C6 . 1.385(5) yes C6 . C7 . 1.405(5) yes C14 . C15 . 1.405(4) yes C14 . C19 . 1.425(4) yes C15 . C16 . 1.400(5) yes C15 . C20 . 1.511(5) yes C16 . C17 . 1.385(6) yes C17 . C18 . 1.373(5) yes C18 . C19 . 1.387(5) yes C19 . C21 . 1.500(5) yes C22 . C23 . 1.420(4) yes C22 . C26 . 1.417(4) yes C22 . C27 . 1.512(4) yes C23 . C24 . 1.430(4) yes C23 . C28 . 1.503(4) yes C24 . C25 . 1.401(4) yes C24 . C29 . 1.503(4) yes C25 . C26 . 1.434(4) yes C25 . C30 . 1.510(4) yes C26 . C31 . 1.497(4) 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 . 64.94(8) yes N1 . Ti1 . N3 . 108.4(1) yes N2 . Ti1 . N3 . 108.0(1) yes N1 . Ti1 . C1 . 32.23(9) yes N2 . Ti1 . C1 . 32.77(9) yes N3 . Ti1 . C1 . 110.26(9) yes N1 . Ti1 . C22 . 141.1(1) yes N2 . Ti1 . C22 . 140.8(1) yes N3 . Ti1 . C22 . 91.3(1) yes C1 . Ti1 . C22 . 158.48(9) yes N1 . Ti1 . C23 . 106.3(1) yes N2 . Ti1 . C23 . 142.2(1) yes N3 . Ti1 . C23 . 109.52(11) yes C1 . Ti1 . C23 . 130.4(1) yes C22 . Ti1 . C23 . 34.77(11) yes N1 . Ti1 . C24 . 90.36(9) yes N2 . Ti1 . C24 . 107.52(9) yes N3 . Ti1 . C24 . 144.19(11) yes C1 . Ti1 . C24 . 101.86(9) yes C22 . Ti1 . C24 . 57.6(1) yes N1 . Ti1 . C25 . 109.1(1) yes N2 . Ti1 . C25 . 90.12(9) yes N3 . Ti1 . C25 . 142.4(1) yes C1 . Ti1 . C25 . 102.78(9) yes C22 . Ti1 . C25 . 57.0(1) yes N1 . Ti1 . C26 . 143.40(9) yes N2 . Ti1 . C26 . 106.5(1) yes N3 . Ti1 . C26 . 108.0(1) yes C1 . Ti1 . C26 . 131.4(1) yes C22 . Ti1 . C26 . 34.3(1) yes C23 . Ti1 . C24 . 34.7(1) yes C23 . Ti1 . C25 . 56.7(1) yes C24 . Ti1 . C25 . 33.58(9) yes C23 . Ti1 . C26 . 57.2(1) yes C24 . Ti1 . C26 . 57.0(1) yes C25 . Ti1 . C26 . 34.4(1) yes Ti1 . N1 . Si1 . 144.68(13) yes Ti1 . N1 . C1 . 88.72(16) yes Si1 . N1 . C1 . 126.22(19) yes Ti1 . N2 . Si2 . 144.39(13) yes Ti1 . N2 . C1 . 89.35(16) yes Si2 . N2 . C1 . 126.09(19) yes Ti1 . N3 . C14 . 165.88(19) yes N1 . Si1 . C8 . 106.02(14) yes N1 . Si1 . C9 . 114.22(14) yes C8 . Si1 . C9 . 108.77(19) yes N1 . Si1 . C10 . 112.88(14) yes C8 . Si1 . C10 . 107.83(18) yes C9 . Si1 . C10 . 106.92(19) yes N2 . Si2 . C11 . 107.68(13) yes N2 . Si2 . C12 . 112.74(13) yes C11 . Si2 . C12 . 105.13(15) yes N2 . Si2 . C13 . 112.64(13) yes C11 . Si2 . C13 . 108.51(16) yes C12 . Si2 . C13 . 109.76(16) yes Ti1 . C1 . N1 . 59.05(14) yes Ti1 . C1 . N2 . 57.88(13) yes N1 . C1 . N2 . 116.8(2) yes Ti1 . C1 . C2 . 173.67(17) yes N1 . C1 . C2 . 121.5(2) yes N2 . C1 . C2 . 121.7(2) yes C1 . C2 . C3 . 119.3(2) yes C1 . C2 . C7 . 121.5(2) yes C3 . C2 . C7 . 119.2(3) yes C2 . C3 . C4 . 120.2(3) yes C3 . C4 . C5 . 120.2(3) yes C4 . C5 . C6 . 120.7(3) yes C5 . C6 . C7 . 119.4(3) yes C2 . C7 . C6 . 120.3(3) yes N3 . C14 . C15 . 121.3(3) yes N3 . C14 . C19 . 120.0(3) yes C15 . C14 . C19 . 118.7(3) yes C14 . C15 . C16 . 119.3(3) yes C14 . C15 . C20 . 119.8(3) yes C16 . C15 . C20 . 120.9(3) yes C15 . C16 . C17 . 121.5(3) yes C16 . C17 . C18 . 119.3(3) yes C17 . C18 . C19 . 121.5(3) yes C14 . C19 . C18 . 119.8(3) yes C14 . C19 . C21 . 119.8(3) yes C18 . C19 . C21 . 120.5(3) yes Ti1 . C22 . C23 . 72.51(16) yes Ti1 . C22 . C26 . 74.45(16) yes C23 . C22 . C26 . 108.2(2) yes Ti1 . C22 . C27 . 122.49(19) yes C23 . C22 . C27 . 126.6(3) yes C26 . C22 . C27 . 125.0(3) yes Ti1 . C23 . C22 . 72.73(16) yes Ti1 . C23 . C24 . 74.16(16) yes C22 . C23 . C24 . 108.2(3) yes Ti1 . C23 . C28 . 125.1(2) yes C22 . C23 . C28 . 124.4(3) yes C24 . C23 . C28 . 127.0(3) yes Ti1 . C24 . C23 . 71.11(16) yes Ti1 . C24 . C25 . 73.98(17) yes C23 . C24 . C25 . 107.6(3) yes Ti1 . C24 . C29 . 122.73(19) yes C23 . C24 . C29 . 128.5(3) yes C25 . C24 . C29 . 123.9(3) yes Ti1 . C25 . C24 . 72.44(18) yes Ti1 . C25 . C26 . 72.24(16) yes C24 . C25 . C26 . 108.9(3) yes Ti1 . C25 . C30 . 125.5(2) yes C24 . C25 . C30 . 122.1(3) yes C26 . C25 . C30 . 128.8(3) yes Ti1 . C26 . C22 . 71.22(15) yes Ti1 . C26 . C25 . 73.38(16) yes C22 . C26 . C25 . 107.2(3) yes Ti1 . C26 . C31 . 127.1(2) yes C22 . C26 . C31 . 124.4(3) yes C25 . C26 . C31 . 127.9(3) yes _chemical_name_common (Ti(C5Me5)(N-2,6-C6H3Me2)(PhC(NSiMe3)2)) #===end data_compound_21 _database_code_depnum_ccdc_archive 'CCDC 718338' # Local code AEG8 _publ_section_exptl_refinement ; No special details ; _chemical_name_systematic ; [Ti(C5H4Me){PhC(NSiMe3)2}{OC(O)N(-2,6-C6H3Me2)C(O)O}] ; _cell_length_a 10.7126(2) _cell_angle_alpha 90 _cell_length_b 17.2231(4) _cell_angle_beta 90.704 _cell_length_c 16.6483(4) _cell_angle_gamma 90 _cell_volume 3071.5 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' 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_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 _chemical_formula_sum ' C29 H39 N3 O4 Si2 Ti1 ' _chemical_formula_moiety ' C29 H39 N3 O4 Si2 Ti1 ' _chemical_formula_weight 597.72 _cell_measurement_reflns_used 6533 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.85 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description block _exptl_crystal_colour 'yellow ' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.29 _exptl_crystal_F_000 1264 _exptl_crystal_density_method none _exptl_crystal_density_meas 'not measured' _diffrn_reflns_av_sigmaI/netI 0.107 _diffrn_standards_interval_time 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_measurement_device-type 'Nonius KappaCCD' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.925 _exptl_absorpt_correction_T_max 0.925 _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_coefficient_mu 0.394 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method CCD _diffrn_ambient_temperature 150 _diffrn_reflns_number 11752 _reflns_number_total 7025 _diffrn_reflns_av_R_equivalents 0.05 _reflns_number_observed 4207 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.490 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 22 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.28 _refine_diff_density_max 0.30 _refine_ls_number_reflns 4207 _refine_ls_number_parameters 353 _refine_ls_R_factor_obs 0.0396 _refine_ls_wR_factor_obs 0.0478 _refine_ls_goodness_of_fit_obs 0.9819 _refine_ls_shift/esd_max 0.004 _refine_ls_structure_factor_coef F _refine_ls_hydrogen_treatment 'riding model' _atom_sites_solution_primary 'direct methods' _atom_sites_solution_hydrogens geometric _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 12.3 -15.2 13.2 ; _refine_ls_number_restraints 0 _refine_ls_extinction_coef 192.5(126) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_structure_solution 'SIR92 (Altomare, et al, 1994)' _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin et al, 1996) ; _computing_molecular_graphics 'CAMERON (Watkin, Prout and Pearce, 1996)' _computing_publication_material ; CRYSTALS Issue 10 (Watkin et al, 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 0.73880(5) 0.23538(3) 0.75968(4) 0.0191 1.0000 Uani O1 0.7745(2) 0.3449(1) 0.7582(1) 0.0251 1.0000 Uani O2 0.8431(2) 0.4586(1) 0.8024(2) 0.0339 1.0000 Uani O3 0.6660(2) 0.2587(1) 0.8614(1) 0.0265 1.0000 Uani O4 0.5952(2) 0.3201(2) 0.9679(2) 0.0357 1.0000 Uani N1 0.7263(3) 0.3855(2) 0.8864(2) 0.0217 1.0000 Uani N2 0.9257(2) 0.2187(2) 0.7322(2) 0.0214 1.0000 Uani N3 0.8249(2) 0.1413(2) 0.8178(2) 0.0207 1.0000 Uani Si1 1.04254(8) 0.27273(6) 0.68325(5) 0.0230 1.0000 Uani Si2 0.78990(9) 0.08181(6) 0.90072(6) 0.0239 1.0000 Uani C1 0.7857(3) 0.3989(2) 0.8131(2) 0.0233 1.0000 Uani C2 0.6570(3) 0.3193(2) 0.9079(2) 0.0225 1.0000 Uani C3 0.7362(3) 0.4465(2) 0.9461(2) 0.0238 1.0000 Uani C4 0.6533(3) 0.5088(2) 0.9425(2) 0.0280 1.0000 Uani C5 0.6614(4) 0.5639(2) 1.0033(3) 0.0392 1.0000 Uani C6 0.7494(4) 0.5573(3) 1.0636(3) 0.0468 1.0000 Uani C7 0.8332(4) 0.4967(3) 1.0646(2) 0.0438 1.0000 Uani C8 0.8273(4) 0.4390(2) 1.0055(2) 0.0330 1.0000 Uani C9 0.5604(4) 0.5172(2) 0.8749(2) 0.0354 1.0000 Uani C10 0.9173(4) 0.3724(3) 1.0055(3) 0.0438 1.0000 Uani C11 0.9346(3) 0.1675(2) 0.7916(2) 0.0204 1.0000 Uani C12 1.0570(3) 0.1452(2) 0.8298(2) 0.0250 1.0000 Uani C13 1.1229(4) 0.0802(2) 0.8064(3) 0.0394 1.0000 Uani C14 1.2366(4) 0.0630(3) 0.8429(3) 0.0531 1.0000 Uani C15 1.2834(4) 0.1107(4) 0.9024(3) 0.0576 1.0000 Uani C16 1.2192(4) 0.1758(4) 0.9253(3) 0.0567 1.0000 Uani C17 1.1059(3) 0.1934(3) 0.8897(2) 0.0381 1.0000 Uani C18 0.9675(4) 0.3146(2) 0.5926(2) 0.0353 1.0000 Uani C19 1.1016(4) 0.3530(2) 0.7476(3) 0.0397 1.0000 Uani C20 1.1758(3) 0.2097(2) 0.6560(2) 0.0312 1.0000 Uani C21 0.6210(4) 0.0616(2) 0.8940(3) 0.0395 1.0000 Uani C22 0.8264(4) 0.1325(2) 0.9967(2) 0.0387 1.0000 Uani C23 0.8742(4) -0.0121(2) 0.8968(3) 0.0389 1.0000 Uani C24 0.5421(3) 0.2581(2) 0.6979(2) 0.0277 1.0000 Uani C25 0.6348(3) 0.2660(2) 0.6385(2) 0.0258 1.0000 Uani C26 0.6938(3) 0.1934(2) 0.6283(2) 0.0284 1.0000 Uani C27 0.6386(3) 0.1404(2) 0.6810(2) 0.0324 1.0000 Uani C28 0.5441(3) 0.1800(2) 0.7239(2) 0.0315 1.0000 Uani C29 0.4591(4) 0.3213(2) 0.7293(3) 0.0400 1.0000 Uani H51 0.6047 0.6071 1.0030 0.0494 1.0000 Uiso H61 0.7529 0.5955 1.1055 0.0608 1.0000 Uiso H71 0.8958 0.4936 1.1063 0.0552 1.0000 Uiso H91 0.5117 0.5633 0.8829 0.0462 1.0000 Uiso H92 0.6038 0.5211 0.8249 0.0462 1.0000 Uiso H93 0.5064 0.4727 0.8735 0.0462 1.0000 Uiso H101 0.9732 0.3766 1.0508 0.0553 1.0000 Uiso H102 0.9644 0.3733 0.9568 0.0553 1.0000 Uiso H103 0.8719 0.3244 1.0088 0.0553 1.0000 Uiso H131 1.0891 0.0471 0.7651 0.0506 1.0000 Uiso H141 1.2831 0.0180 0.8270 0.0672 1.0000 Uiso H151 1.3623 0.0990 0.9276 0.0618 1.0000 Uiso H161 1.2527 0.2088 0.9667 0.0626 1.0000 Uiso H171 1.0603 0.2386 0.9059 0.0459 1.0000 Uiso H181 1.0272 0.3448 0.5636 0.0451 1.0000 Uiso H182 0.8991 0.3472 0.6081 0.0451 1.0000 Uiso H183 0.9369 0.2732 0.5591 0.0451 1.0000 Uiso H191 1.1648 0.3814 0.7197 0.0511 1.0000 Uiso H192 1.1363 0.3318 0.7963 0.0511 1.0000 Uiso H193 1.0338 0.3871 0.7602 0.0511 1.0000 Uiso H201 1.2382 0.2401 0.6295 0.0395 1.0000 Uiso H202 1.2111 0.1869 0.7037 0.0395 1.0000 Uiso H203 1.1469 0.1693 0.6206 0.0395 1.0000 Uiso H211 0.5968 0.0290 0.9379 0.0503 1.0000 Uiso H212 0.5754 0.1095 0.8959 0.0503 1.0000 Uiso H213 0.6029 0.0356 0.8441 0.0503 1.0000 Uiso H221 0.8068 0.0993 1.0411 0.0465 1.0000 Uiso H222 0.9137 0.1453 0.9985 0.0465 1.0000 Uiso H223 0.7780 0.1793 0.9998 0.0465 1.0000 Uiso H231 0.8531 -0.0431 0.9425 0.0486 1.0000 Uiso H232 0.9626 -0.0027 0.8970 0.0486 1.0000 Uiso H233 0.8506 -0.0391 0.8485 0.0486 1.0000 Uiso H251 0.6541 0.3128 0.6100 0.0337 1.0000 Uiso H261 0.7601 0.1822 0.5918 0.0376 1.0000 Uiso H271 0.6605 0.0866 0.6867 0.0399 1.0000 Uiso H281 0.4912 0.1579 0.7639 0.0409 1.0000 Uiso H291 0.4049 0.3001 0.7692 0.0489 1.0000 Uiso H292 0.5098 0.3614 0.7530 0.0489 1.0000 Uiso H293 0.4100 0.3427 0.6861 0.0489 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 0.0183(3) 0.0169(3) 0.0220(3) 0.0002(2) -0.0020(2) -0.0000(2) O1 0.035(1) 0.018(1) 0.022(1) -0.0005(9) 0.003(1) -0.003(1) O2 0.043(2) 0.022(1) 0.037(1) -0.004(1) 0.013(1) -0.010(1) O3 0.032(1) 0.019(1) 0.028(1) -0.001(1) 0.009(1) -0.004(1) O4 0.045(2) 0.030(1) 0.033(1) -0.000(1) 0.016(1) -0.004(1) N1 0.026(1) 0.018(1) 0.021(1) -0.001(1) 0.003(1) 0.001(1) N2 0.020(1) 0.023(2) 0.021(1) 0.001(1) -0.002(1) -0.001(1) N3 0.019(1) 0.020(1) 0.024(1) 0.001(1) -0.002(1) 0.001(1) Si1 0.0210(5) 0.0247(5) 0.0233(5) 0.0018(4) 0.0010(4) -0.0026(4) Si2 0.0261(5) 0.0208(5) 0.0248(5) 0.0030(4) 0.0028(4) 0.0016(4) C1 0.026(2) 0.020(2) 0.024(2) 0.000(1) 0.000(1) 0.003(1) C2 0.022(2) 0.021(2) 0.024(2) 0.003(1) 0.001(1) 0.001(1) C3 0.027(2) 0.023(2) 0.021(2) -0.000(1) 0.005(1) -0.002(1) C4 0.031(2) 0.024(2) 0.029(2) 0.001(1) 0.008(2) -0.003(1) C5 0.048(2) 0.024(2) 0.046(2) -0.008(2) 0.023(2) -0.004(2) C6 0.058(3) 0.045(3) 0.038(2) -0.019(2) 0.011(2) -0.020(2) C7 0.045(2) 0.054(3) 0.033(2) -0.010(2) -0.005(2) -0.015(2) C8 0.032(2) 0.037(2) 0.030(2) -0.002(2) -0.002(2) -0.008(2) C9 0.033(2) 0.035(2) 0.039(2) 0.008(2) 0.006(2) 0.009(2) C10 0.038(2) 0.051(3) 0.042(2) 0.006(2) -0.010(2) 0.002(2) C11 0.022(2) 0.020(2) 0.019(2) -0.003(1) -0.001(1) 0.000(1) C12 0.021(2) 0.031(2) 0.023(2) 0.007(1) 0.001(1) 0.001(1) C13 0.031(2) 0.037(2) 0.050(2) 0.006(2) -0.001(2) 0.010(2) C14 0.038(2) 0.053(3) 0.069(3) 0.020(3) 0.008(2) 0.019(2) C15 0.022(2) 0.105(4) 0.045(3) 0.029(3) -0.004(2) 0.008(2) C16 0.030(2) 0.104(4) 0.036(2) -0.001(3) -0.013(2) -0.000(3) C17 0.027(2) 0.059(3) 0.028(2) -0.004(2) -0.004(2) 0.003(2) C18 0.032(2) 0.040(2) 0.034(2) 0.010(2) 0.004(2) 0.000(2) C19 0.035(2) 0.035(2) 0.049(3) -0.009(2) 0.006(2) -0.010(2) C20 0.026(2) 0.038(2) 0.030(2) 0.003(2) 0.002(2) -0.001(2) C21 0.034(2) 0.037(2) 0.047(2) 0.014(2) 0.008(2) -0.005(2) C22 0.055(3) 0.036(2) 0.026(2) 0.003(2) 0.005(2) -0.001(2) C23 0.047(2) 0.025(2) 0.045(2) 0.007(2) 0.007(2) 0.009(2) C24 0.020(2) 0.028(2) 0.035(2) 0.001(2) -0.008(1) -0.001(1) C25 0.027(2) 0.022(2) 0.027(2) 0.002(1) -0.011(1) 0.001(1) C26 0.030(2) 0.030(2) 0.025(2) -0.008(1) -0.008(1) 0.002(2) C27 0.035(2) 0.017(2) 0.045(2) -0.002(2) -0.019(2) -0.001(1) C28 0.026(2) 0.028(2) 0.040(2) 0.007(2) -0.010(2) -0.009(2) C29 0.024(2) 0.039(2) 0.057(3) -0.003(2) -0.005(2) 0.008(2) 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 . O1 . 1.925(2) yes Ti1 . O3 . 1.915(2) yes Ti1 . N2 . 2.079(3) yes Ti1 . N3 . 2.095(3) yes Ti1 . C11 . 2.454(3) yes Ti1 . C24 . 2.366(3) yes Ti1 . C25 . 2.352(3) yes Ti1 . C26 . 2.348(3) yes Ti1 . C27 . 2.347(3) yes Ti1 . C28 . 2.362(3) yes O1 . C1 . 1.309(4) yes O2 . C1 . 1.211(4) yes O3 . C2 . 1.304(4) yes O4 . C2 . 1.206(4) yes N1 . C1 . 1.402(4) yes N1 . C2 . 1.408(4) yes N1 . C3 . 1.450(4) yes N2 . Si1 . 1.767(3) yes N2 . C11 . 1.328(4) yes N3 . Si2 . 1.763(3) yes N3 . C11 . 1.337(4) yes Si1 . C18 . 1.847(4) yes Si1 . C19 . 1.855(4) yes Si1 . C20 . 1.854(4) yes Si2 . C21 . 1.845(4) yes Si2 . C22 . 1.858(4) yes Si2 . C23 . 1.854(4) yes C3 . C4 . 1.392(5) yes C3 . C8 . 1.387(5) yes C4 . C5 . 1.390(5) yes C4 . C9 . 1.500(5) yes C5 . C6 . 1.373(6) yes C6 . C7 . 1.376(6) yes C7 . C8 . 1.400(5) yes C8 . C10 . 1.499(6) yes C11 . C12 . 1.500(5) yes C12 . C13 . 1.382(5) yes C12 . C17 . 1.395(5) yes C13 . C14 . 1.387(6) yes C14 . C15 . 1.377(7) yes C15 . C16 . 1.374(7) yes C16 . C17 . 1.377(6) yes C24 . C25 . 1.416(5) yes C24 . C28 . 1.413(5) yes C24 . C29 . 1.503(5) yes C25 . C26 . 1.412(5) yes C26 . C27 . 1.402(5) yes C27 . C28 . 1.421(5) 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 O1 . Ti1 . O3 . 83.6(1) yes O1 . Ti1 . N2 . 86.6(1) yes O3 . Ti1 . N2 . 128.9(1) yes O1 . Ti1 . N3 . 132.6(1) yes O3 . Ti1 . N3 . 86.3(1) yes N2 . Ti1 . N3 . 64.9(1) yes O1 . Ti1 . C11 . 107.5(1) yes O3 . Ti1 . C11 . 105.4(1) yes N2 . Ti1 . C11 . 32.8(1) yes N3 . Ti1 . C11 . 33.0(1) yes O1 . Ti1 . C24 . 90.5(1) yes O3 . Ti1 . C24 . 88.8(1) yes N2 . Ti1 . C24 . 141.4(1) yes N3 . Ti1 . C24 . 135.5(1) yes C11 . Ti1 . C24 . 158.0(1) yes O1 . Ti1 . C25 . 82.1(1) yes O3 . Ti1 . C25 . 121.1(1) yes N2 . Ti1 . C25 . 106.8(1) yes N3 . Ti1 . C25 . 140.4(1) yes C11 . Ti1 . C25 . 133.4(1) yes O1 . Ti1 . C26 . 109.2(1) yes O3 . Ti1 . C26 . 143.8(1) yes N2 . Ti1 . C26 . 86.5(1) yes N3 . Ti1 . C26 . 106.0(1) yes C11 . Ti1 . C26 . 102.7(1) yes O1 . Ti1 . C27 . 140.0(1) yes O3 . Ti1 . C27 . 116.8(1) yes N2 . Ti1 . C27 . 102.4(1) yes N3 . Ti1 . C27 . 85.1(1) yes C11 . Ti1 . C27 . 99.9(1) yes O1 . Ti1 . C28 . 124.5(1) yes O3 . Ti1 . C28 . 86.5(1) yes N2 . Ti1 . C28 . 137.6(1) yes N3 . Ti1 . C28 . 100.8(1) yes C11 . Ti1 . C28 . 127.7(1) yes C24 . Ti1 . C25 . 34.9(1) yes C24 . Ti1 . C26 . 58.3(1) yes C25 . Ti1 . C26 . 35.0(1) yes C24 . Ti1 . C27 . 58.3(1) yes C25 . Ti1 . C27 . 57.9(1) yes C26 . Ti1 . C27 . 34.7(1) yes C24 . Ti1 . C28 . 34.8(1) yes C25 . Ti1 . C28 . 57.8(1) yes C26 . Ti1 . C28 . 58.0(1) yes C27 . Ti1 . C28 . 35.1(1) yes Ti1 . O1 . C1 . 134.8(2) yes Ti1 . O3 . C2 . 136.6(2) yes C1 . N1 . C2 . 126.9(3) yes C1 . N1 . C3 . 116.5(3) yes C2 . N1 . C3 . 116.6(3) yes Ti1 . N2 . Si1 . 135.9(2) yes Ti1 . N2 . C11 . 89.3(2) yes Si1 . N2 . C11 . 130.4(2) yes Ti1 . N3 . Si2 . 135.6(1) yes Ti1 . N3 . C11 . 88.4(2) yes Si2 . N3 . C11 . 130.4(2) yes N2 . Si1 . C18 . 106.1(2) yes N2 . Si1 . C19 . 111.4(2) yes C18 . Si1 . C19 . 108.8(2) yes N2 . Si1 . C20 . 110.9(2) yes C18 . Si1 . C20 . 110.9(2) yes C19 . Si1 . C20 . 108.6(2) yes N3 . Si2 . C21 . 106.3(2) yes N3 . Si2 . C22 . 110.8(2) yes C21 . Si2 . C22 . 109.7(2) yes N3 . Si2 . C23 . 111.8(2) yes C21 . Si2 . C23 . 108.1(2) yes C22 . Si2 . C23 . 110.1(2) yes O1 . C1 . O2 . 122.8(3) yes O1 . C1 . N1 . 116.8(3) yes O2 . C1 . N1 . 120.4(3) yes O3 . C2 . O4 . 123.2(3) yes O3 . C2 . N1 . 117.0(3) yes O4 . C2 . N1 . 119.8(3) yes N1 . C3 . C4 . 119.2(3) yes N1 . C3 . C8 . 117.7(3) yes C4 . C3 . C8 . 123.1(3) yes C3 . C4 . C5 . 117.4(4) yes C3 . C4 . C9 . 121.6(3) yes C5 . C4 . C9 . 121.0(4) yes C4 . C5 . C6 . 120.8(4) yes C5 . C6 . C7 . 120.9(4) yes C6 . C7 . C8 . 120.4(4) yes C3 . C8 . C7 . 117.4(4) yes C3 . C8 . C10 . 121.3(3) yes C7 . C8 . C10 . 121.3(4) yes Ti1 . C11 . N2 . 57.9(2) yes Ti1 . C11 . N3 . 58.6(2) yes N2 . C11 . N3 . 114.3(3) yes Ti1 . C11 . C12 . 162.5(2) yes N2 . C11 . C12 . 122.7(3) yes N3 . C11 . C12 . 122.8(3) yes C11 . C12 . C13 . 122.3(3) yes C11 . C12 . C17 . 118.1(3) yes C13 . C12 . C17 . 119.6(3) yes C12 . C13 . C14 . 119.9(4) yes C13 . C14 . C15 . 119.9(4) yes C14 . C15 . C16 . 120.5(4) yes C15 . C16 . C17 . 120.1(5) yes C12 . C17 . C16 . 119.9(4) yes Ti1 . C24 . C25 . 72.0(2) yes Ti1 . C24 . C28 . 72.5(2) yes C25 . C24 . C28 . 107.3(3) yes Ti1 . C24 . C29 . 119.7(2) yes C25 . C24 . C29 . 126.6(3) yes C28 . C24 . C29 . 126.1(3) yes Ti1 . C25 . C24 . 73.1(2) yes Ti1 . C25 . C26 . 72.3(2) yes C24 . C25 . C26 . 108.5(3) yes Ti1 . C26 . C25 . 72.7(2) yes Ti1 . C26 . C27 . 72.6(2) yes C25 . C26 . C27 . 108.0(3) yes Ti1 . C27 . C26 . 72.6(2) yes Ti1 . C27 . C28 . 73.0(2) yes C26 . C27 . C28 . 108.0(3) yes Ti1 . C28 . C24 . 72.8(2) yes Ti1 . C28 . C27 . 71.9(2) yes C24 . C28 . C27 . 108.2(3) yes _chemical_name_common (Ti(C5H4Me)(PhC(NSiMe3)2)(OC(O)N(-2,6-C6H3Me2)C(O)O)) #===end data_compound_32 _database_code_depnum_ccdc_archive 'CCDC 718339' # Local code str66a _diffrn_measurement_device_type ; Enraf-Nonius DIP2000 image plate diffractometer ; _diffrn_radiation_monochromator graphite _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) ; _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_name_systematic ; (C5H4Me)2Ti2{PhC(NSiMe3)2}2(u-O)2 ; _chemical_melting_point 'not measured' _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _cell_length_a 10.1320(4) _cell_angle_alpha 92.248(4) _cell_length_b 10.4210(7) _cell_angle_beta 104.045(5) _cell_length_c 15.3100(11) _cell_angle_gamma 118.207(4) _cell_volume 1359.4 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 _chemical_formula_sum ' C25 H36 N2 O1 Si2 Ti1 ' _chemical_formula_moiety ' C25 H36 N2 O1 Si2 Ti1 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 484.65 _cell_measurement_reflns_used 22600 _cell_measurement_theta_min 0 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _cell_formula_units_Z 2 _exptl_crystal_description ' block ' _exptl_crystal_colour ' pale yellow ' _exptl_crystal_size_min 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.184 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 516.836 _exptl_absorpt_coefficient_mu 0.421 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 0.85 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 22600 _reflns_number_total 5134 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_measured_fraction_theta_max 0.891 _reflns_number_gt 5007 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_full 26.50 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -12 _reflns_limit_h_max 12 _reflns_limit_k_min -12 _reflns_limit_k_max 13 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _refine_diff_density_min -0.47 _refine_diff_density_max 0.57 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 5007 _refine_ls_number_parameters 280 _refine_ls_R_factor_gt 0.0694 _refine_ls_wR_factor_ref 0.0432 _refine_ls_goodness_of_fit_ref 1.0253 _refine_ls_shift/su_max 0.019533 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 3.83 0.694 3.16 0.710 ; _refine_ls_extinction_method None 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 0.96164(4) 0.09644(3) 0.45544(2) 0.0211 1.0000 Uani Si1 0.58037(7) -0.15079(6) 0.29492(3) 0.0302 1.0000 Uani Si2 1.19439(7) 0.21268(6) 0.29879(4) 0.0337 1.0000 Uani N1 0.77443(19) -0.00826(17) 0.3287(1) 0.0249 1.0000 Uani N2 1.02141(19) 0.13766(17) 0.3290(1) 0.0270 1.0000 Uani O1 1.13546(15) 0.07519(14) 0.49770(8) 0.0258 1.0000 Uani C1 0.8748(2) 0.04746(19) 0.28028(11) 0.0245 1.0000 Uani C2 0.8260(2) 0.0140(2) 0.17770(11) 0.0272 1.0000 Uani C3 0.8324(3) -0.0991(2) 0.13175(13) 0.0353 1.0000 Uani C4 0.7943(3) -0.1225(3) 0.03670(15) 0.0494 1.0000 Uani C5 0.7482(3) -0.0340(3) -0.01211(14) 0.0554 1.0000 Uani C6 0.7407(3) 0.0781(3) 0.03358(15) 0.0518 1.0000 Uani C7 0.7794(3) 0.1025(3) 0.12799(14) 0.0390 1.0000 Uani C8 0.4544(3) -0.1228(3) 0.19488(16) 0.0498 1.0000 Uani C9 0.5693(3) -0.3306(3) 0.26218(17) 0.0466 1.0000 Uani C10 0.5017(3) -0.1601(3) 0.39402(16) 0.0469 1.0000 Uani C11 1.2523(3) 0.0690(3) 0.28634(19) 0.0541 1.0000 Uani C12 1.1795(3) 0.2865(3) 0.18947(15) 0.0471 1.0000 Uani C13 1.3500(3) 0.3659(3) 0.39362(15) 0.0524 1.0000 Uani C14 0.7176(4) 0.2569(3) 0.3865(2) 0.0623 1.0000 Uani C15 0.8558(3) 0.2678(2) 0.45762(14) 0.0377 1.0000 Uani C16 0.8523(3) 0.2036(2) 0.53692(15) 0.0401 1.0000 Uani C17 1.0075(3) 0.2478(2) 0.58755(13) 0.0401 1.0000 Uani C18 1.1078(3) 0.3411(2) 0.54019(14) 0.0385 1.0000 Uani C19 1.0136(3) 0.3520(2) 0.45972(14) 0.0373 1.0000 Uani C20 0.6570(5) 0.4185(5) 0.0414(3) 0.0914 1.0000 Uani C21 0.6741(6) 0.4189(4) 0.1319(4) 0.0992 1.0000 Uani C22 0.8151(7) 0.4994(4) 0.1939(2) 0.0895 1.0000 Uani C23 0.9406(5) 0.5803(4) 0.1679(3) 0.0864 1.0000 Uani C24 0.9281(7) 0.5824(5) 0.0777(4) 0.1065 1.0000 Uani C25 0.7841(8) 0.4995(5) 0.0138(3) 0.1002 1.0000 Uani H31 0.8649 -0.1629 0.1667 0.0600 1.0000 Uiso H41 0.8001 -0.2027 0.0039 0.0600 1.0000 Uiso H51 0.7205 -0.0515 -0.0796 0.0600 1.0000 Uiso H61 0.7076 0.1412 -0.0013 0.0600 1.0000 Uiso H71 0.7743 0.1833 0.1602 0.0600 1.0000 Uiso H81 0.3464 -0.2061 0.1786 0.0600 1.0000 Uiso H82 0.4968 -0.1165 0.1421 0.0600 1.0000 Uiso H83 0.4560 -0.0289 0.2111 0.0600 1.0000 Uiso H91 0.4586 -0.4111 0.2431 0.0600 1.0000 Uiso H92 0.6296 -0.3519 0.3153 0.0600 1.0000 Uiso H93 0.6145 -0.3252 0.2109 0.0600 1.0000 Uiso H101 0.3913 -0.2406 0.3766 0.0600 1.0000 Uiso H102 0.5648 -0.1803 0.4461 0.0600 1.0000 Uiso H103 0.5082 -0.0647 0.4118 0.0600 1.0000 Uiso H111 1.3511 0.1124 0.2693 0.0600 1.0000 Uiso H112 1.2694 0.0349 0.3456 0.0600 1.0000 Uiso H113 1.1687 -0.0155 0.2386 0.0600 1.0000 Uiso H121 1.2814 0.3277 0.1762 0.0600 1.0000 Uiso H122 1.1531 0.3660 0.1961 0.0600 1.0000 Uiso H123 1.0968 0.2060 0.1390 0.0600 1.0000 Uiso H131 1.4494 0.4110 0.3785 0.0600 1.0000 Uiso H132 1.3617 0.3259 0.4508 0.0600 1.0000 Uiso H133 1.3183 0.4414 0.4019 0.0600 1.0000 Uiso H141 0.7537 0.3123 0.3383 0.0600 1.0000 Uiso H142 0.6660 0.2992 0.4155 0.0600 1.0000 Uiso H143 0.6420 0.1515 0.3591 0.0600 1.0000 Uiso H161 0.7563 0.1387 0.5542 0.0600 1.0000 Uiso H171 1.0409 0.2178 0.6458 0.0600 1.0000 Uiso H181 1.2237 0.3905 0.5601 0.0600 1.0000 Uiso H191 1.0524 0.4096 0.4125 0.0600 1.0000 Uiso H201 0.5513 0.3595 -0.0035 0.0600 1.0000 Uiso H211 0.5804 0.3586 0.1519 0.0600 1.0000 Uiso H221 0.8234 0.4976 0.2600 0.0600 1.0000 Uiso H231 1.0437 0.6382 0.2145 0.0600 1.0000 Uiso H241 1.0222 0.6424 0.0583 0.0600 1.0000 Uiso H251 0.7732 0.5002 -0.0523 0.0600 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 0.0253(2) 0.02168(16) 0.01616(14) 0.0025(1) 0.00447(12) 0.01245(14) Si1 0.0236(3) 0.0360(3) 0.0266(2) 0.0035(2) 0.0041(2) 0.0131(2) Si2 0.0285(3) 0.0380(3) 0.0239(2) 0.0064(2) 0.0079(2) 0.0082(2) N1 0.0247(9) 0.0292(7) 0.0190(7) 0.0039(6) 0.0040(6) 0.0131(7) N2 0.0277(9) 0.0294(8) 0.0173(7) 0.0046(6) 0.0044(6) 0.0102(7) O1 0.0261(8) 0.0278(6) 0.0239(6) 0.0068(5) 0.0072(5) 0.0136(6) C1 0.0292(11) 0.0245(8) 0.0211(8) 0.0048(6) 0.0046(7) 0.0155(8) C2 0.0266(11) 0.0307(9) 0.0185(8) 0.0026(7) 0.0032(7) 0.0115(8) C3 0.0403(13) 0.037(1) 0.0276(9) 0.0025(8) 0.0092(8) 0.019(1) C4 0.0628(18) 0.0521(13) 0.029(1) -0.0029(9) 0.014(1) 0.0259(13) C5 0.0605(18) 0.0696(16) 0.021(1) 0.005(1) 0.005(1) 0.0240(14) C6 0.0558(18) 0.0668(16) 0.0286(11) 0.017(1) 0.003(1) 0.0313(14) C7 0.0482(15) 0.0453(12) 0.029(1) 0.0118(8) 0.0067(9) 0.0292(11) C8 0.0374(15) 0.0648(15) 0.0401(12) 0.0063(11) -0.001(1) 0.0260(13) C9 0.0377(15) 0.0348(11) 0.0539(14) 0.004(1) 0.011(1) 0.009(1) C10 0.0321(14) 0.0625(15) 0.0407(12) 0.007(1) 0.014(1) 0.0179(12) C11 0.0402(16) 0.0707(17) 0.0593(15) 0.0168(13) 0.0222(12) 0.0298(14) C12 0.0476(16) 0.0473(12) 0.030(1) 0.0123(9) 0.014(1) 0.0096(11) C13 0.0378(15) 0.0566(14) 0.0319(11) 0.006(1) 0.0081(9) 0.0008(11) C14 0.072(2) 0.0522(15) 0.0674(17) 0.0019(12) 0.0001(14) 0.0446(16) C15 0.0468(14) 0.031(1) 0.0386(11) -0.0021(8) 0.0060(9) 0.026(1) C16 0.0524(15) 0.0393(11) 0.0398(11) 0.0016(9) 0.020(1) 0.0287(11) C17 0.0592(16) 0.0402(11) 0.0242(9) -0.0042(8) 0.0078(9) 0.0302(11) C18 0.0390(14) 0.029(1) 0.0374(11) -0.0082(8) 0.0001(9) 0.015(1) C19 0.0505(15) 0.0250(9) 0.0384(11) 0.0031(8) 0.0113(9) 0.021(1) C20 0.088(3) 0.084(3) 0.096(3) -0.001(2) 0.001(2) 0.051(2) C21 0.112(4) 0.060(2) 0.139(4) 0.004(2) 0.082(3) 0.033(2) C22 0.165(5) 0.0533(18) 0.0604(19) 0.0064(15) 0.045(2) 0.057(3) C23 0.089(3) 0.069(2) 0.093(3) -0.0082(19) 0.006(2) 0.045(2) C24 0.116(4) 0.071(2) 0.155(5) 0.026(3) 0.091(4) 0.040(3) C25 0.179(6) 0.084(3) 0.059(2) 0.0281(19) 0.042(3) 0.077(3) 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 . Ti1 2_756 2.7718(6) yes Ti1 . N1 . 2.1551(15) yes Ti1 . N2 . 2.1649(15) yes Ti1 . O1 . 1.8429(13) yes Ti1 . O1 2_756 1.8604(12) yes Ti1 . C15 . 2.4830(19) yes Ti1 . C16 . 2.4006(19) yes Ti1 . C17 . 2.3228(18) yes Ti1 . C18 . 2.3700(19) yes Ti1 . C19 . 2.4535(19) yes Si1 . N1 . 1.7393(17) yes Si1 . C8 . 1.870(2) yes Si1 . C9 . 1.864(2) yes Si1 . C10 . 1.863(2) yes Si2 . N2 . 1.7388(17) yes Si2 . C11 . 1.867(3) yes Si2 . C12 . 1.872(2) yes Si2 . C13 . 1.863(2) yes N1 . C1 . 1.328(2) yes N2 . C1 . 1.317(2) yes C1 . C2 . 1.500(2) yes C2 . C3 . 1.385(3) yes C2 . C7 . 1.394(3) yes C3 . C4 . 1.392(3) yes C4 . C5 . 1.386(4) yes C5 . C6 . 1.380(4) yes C6 . C7 . 1.382(3) yes C14 . C15 . 1.502(3) yes C15 . C16 . 1.409(3) yes C15 . C19 . 1.405(3) yes C16 . C17 . 1.408(3) yes C17 . C18 . 1.408(3) yes C18 . C19 . 1.408(3) yes C20 . C21 . 1.354(6) yes C20 . C25 . 1.348(7) yes C21 . C22 . 1.338(7) yes C22 . C23 . 1.321(6) yes C23 . C24 . 1.359(7) yes C24 . C25 . 1.372(7) 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 Ti1 2_756 Ti1 . N1 . 114.01(4) yes Ti1 2_756 Ti1 . N2 . 115.96(5) yes N1 . Ti1 . N2 . 62.14(6) yes Ti1 2_756 Ti1 . O1 . 41.78(4) yes N1 . Ti1 . O1 . 129.13(6) yes N2 . Ti1 . O1 . 88.14(6) yes Ti1 2_756 Ti1 . O1 2_756 41.30(4) yes N1 . Ti1 . O1 2_756 88.91(6) yes N2 . Ti1 . O1 2_756 133.19(6) yes O1 . Ti1 . O1 2_756 83.09(6) yes Ti1 2_756 Ti1 . C15 . 147.39(5) yes N1 . Ti1 . C15 . 82.30(6) yes N2 . Ti1 . C15 . 96.56(7) yes O1 . Ti1 . C15 . 145.10(7) yes O1 2_756 Ti1 . C15 . 116.27(7) yes Ti1 2_756 Ti1 . C16 . 113.92(6) yes N1 . Ti1 . C16 . 100.21(7) yes N2 . Ti1 . C16 . 130.00(7) yes O1 . Ti1 . C16 . 129.50(7) yes O1 2_756 Ti1 . C16 . 88.50(7) yes Ti1 2_756 Ti1 . C17 . 95.78(5) yes N1 . Ti1 . C17 . 134.64(7) yes N2 . Ti1 . C17 . 134.03(7) yes O1 . Ti1 . C17 . 95.99(7) yes O1 2_756 Ti1 . C17 . 92.68(7) yes Ti1 2_756 Ti1 . C18 . 112.40(6) yes N1 . Ti1 . C18 . 133.48(7) yes N2 . Ti1 . C18 . 99.80(7) yes O1 . Ti1 . C18 . 89.03(7) yes O1 2_756 Ti1 . C18 . 125.78(7) yes Ti1 2_756 Ti1 . C19 . 146.29(5) yes N1 . Ti1 . C19 . 99.68(7) yes N2 . Ti1 . C19 . 80.18(6) yes O1 . Ti1 . C19 . 115.69(7) yes O1 2_756 Ti1 . C19 . 144.10(7) yes C15 . Ti1 . C16 . 33.48(7) yes C15 . Ti1 . C17 . 56.63(7) yes C16 . Ti1 . C17 . 34.64(8) yes C15 . Ti1 . C18 . 56.08(8) yes C16 . Ti1 . C18 . 57.00(8) yes C17 . Ti1 . C18 . 34.90(8) yes C15 . Ti1 . C19 . 33.07(8) yes C16 . Ti1 . C19 . 55.75(8) yes C17 . Ti1 . C19 . 56.81(7) yes C18 . Ti1 . C19 . 33.90(7) yes N1 . Si1 . C8 . 113.0(1) yes N1 . Si1 . C9 . 110.3(1) yes C8 . Si1 . C9 . 107.60(12) yes N1 . Si1 . C10 . 107.73(9) yes C8 . Si1 . C10 . 108.99(12) yes C9 . Si1 . C10 . 109.26(12) yes N2 . Si2 . C11 . 109.7(1) yes N2 . Si2 . C12 . 113.3(1) yes C11 . Si2 . C12 . 108.40(12) yes N2 . Si2 . C13 . 107.6(1) yes C11 . Si2 . C13 . 108.55(14) yes C12 . Si2 . C13 . 109.16(11) yes Ti1 . N1 . Si1 . 136.28(8) yes Ti1 . N1 . C1 . 91.43(11) yes Si1 . N1 . C1 . 129.94(13) yes Ti1 . N2 . Si2 . 135.21(8) yes Ti1 . N2 . C1 . 91.29(11) yes Si2 . N2 . C1 . 131.24(13) yes Ti1 . O1 . Ti1 2_756 96.91(6) yes N1 . C1 . N2 . 114.95(15) yes N1 . C1 . C2 . 123.07(17) yes N2 . C1 . C2 . 121.97(16) yes C1 . C2 . C3 . 121.20(16) yes C1 . C2 . C7 . 119.21(17) yes C3 . C2 . C7 . 119.54(17) yes C2 . C3 . C4 . 119.9(2) yes C3 . C4 . C5 . 120.1(2) yes C4 . C5 . C6 . 120.0(2) yes C5 . C6 . C7 . 120.1(2) yes C2 . C7 . C6 . 120.3(2) yes Ti1 . C15 . C14 . 125.96(15) yes Ti1 . C15 . C16 . 70.05(11) yes C14 . C15 . C16 . 126.5(2) yes Ti1 . C15 . C19 . 72.31(11) yes C14 . C15 . C19 . 125.8(2) yes C16 . C15 . C19 . 107.52(19) yes Ti1 . C16 . C15 . 76.47(12) yes Ti1 . C16 . C17 . 69.66(11) yes C15 . C16 . C17 . 108.3(2) yes Ti1 . C17 . C16 . 75.70(11) yes Ti1 . C17 . C18 . 74.38(11) yes C16 . C17 . C18 . 107.88(19) yes Ti1 . C18 . C17 . 70.72(11) yes Ti1 . C18 . C19 . 76.30(11) yes C17 . C18 . C19 . 107.8(2) yes Ti1 . C19 . C15 . 74.62(11) yes Ti1 . C19 . C18 . 69.80(11) yes C15 . C19 . C18 . 108.5(2) yes C21 . C20 . C25 . 119.3(4) yes C20 . C21 . C22 . 120.8(4) yes C21 . C22 . C23 . 120.6(4) yes C22 . C23 . C24 . 120.2(4) yes C23 . C24 . C25 . 119.5(4) yes C20 . C25 . C24 . 119.6(4) yes #===end _chemical_name_common (C5H4Me)2Ti2(PhC(NSiMe3)2)2(u-O)2