# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _audit_creation_method CRYSTALS loop_ _publ_author_name 'Helen R. Bigmore' ' Stuart R. Dubberley' ' Mirko Kranenburg' 'Sally C. Lawrence' ' Andrew J. Sealey' ' Jonathan D. Selby' ' Martin Zuidefeld' ' Andrew R. Cowley' 'Philip Mountford' _publ_contact_letter ; These are the CIF data (1 compound) for the paper A remarkable inversion of structure-activity dependence on imido N-substituents with varying co-ligand topology and the synthesis of a new borate-free zwitterionic polymerisation catalyst ; _publ_contact_author ; Dr P. Mountford Chemistry Research Laboratory Mansfield Road Oxford OX1 3TA UK ; _publ_contact_author_phone '+44 1865 285140' _publ_contact_author_fax '+44 1865 285141' _publ_contact_author_email Philip.Mountford@chem.ox.ac.uk data_Compound_16.2(CH2Cl2) _database_code_depnum_ccdc_archive 'CCDC 286735' #Local code ARC652 #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; nonius KappaCCD ; _diffrn_radiation_monochromator graphite _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) ; #============================================================= # General computing #============================================================= _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 ; [Ti(N-2-C6H4tBu){HC(Me2pz)3}Cl2]. 2(CH2Cl2) ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_special_details ; One of the Cl atoms of one of the solvent molecules has been modelled as disordered over three sites, the coordinates, isotropic thermal parameters and site occupancies of which have been refined. The individual sites of the neighbouring C atom could not be resolved and a common set of coordinated and anisotropic thermal parameters have been refined. All hydrogen atoms have been positioned geometrically. The orientation of the methyl groups were determined by examination of a difference Fourier map. ; #============================================================= _cell_length_a 10.2075(2) _cell_angle_alpha 90 _cell_length_b 24.0696(3) _cell_angle_beta 90.9514(4) _cell_length_c 14.0799(2) _cell_angle_gamma 90 _cell_volume 3458.82(9) _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 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B '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 ' C28 H39 Cl6 N7 Ti1 ' _chemical_formula_moiety ' C26 H35 Cl2 N7 Ti1, 2(C1 H2 Cl2) ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 734.28 _cell_measurement_reflns_used 51721 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' orange ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_max 0.44 _exptl_crystal_density_diffrn 1.410 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1524.241 _exptl_absorpt_coefficient_mu 0.741 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.72 _exptl_absorpt_correction_T_max 0.98 _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 51721 _reflns_number_total 7913 #8108 unique reflections including absences _diffrn_reflns_av_R_equivalents 0.084 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measured_fraction_theta_full 0.985 _reflns_number_gt 5159 _diffrn_reflns_theta_min 5.13 _diffrn_reflns_theta_max 27.58 _diffrn_reflns_theta_full 27.58 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -13 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 31 _reflns_limit_l_min 0 _reflns_limit_l_max 18 _refine_diff_density_min -0.84 _refine_diff_density_max 1.23 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 5159 _refine_ls_number_parameters 385 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.0592 _refine_ls_goodness_of_fit_ref 1.0346 _refine_ls_shift/su_max 0.001903 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979) 0.979 0.516 0.585 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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 _atom_site_disorder_group Ti1 0.51398(5) 0.35693(2) 0.19914(3) 0.0176 1.0000 Uani . Cl1 0.74645(7) 0.35316(3) 0.21181(5) 0.0237 1.0000 Uani . Cl2 0.47769(8) 0.44666(3) 0.26454(5) 0.0258 1.0000 Uani . N1 0.4687(2) 0.3154(1) 0.29282(16) 0.0200 1.0000 Uani . C1 0.4120(3) 0.27526(12) 0.3500(2) 0.0207 1.0000 Uani . C2 0.3281(3) 0.23656(13) 0.3040(2) 0.0245 1.0000 Uani . C3 0.2658(3) 0.19511(14) 0.3535(2) 0.0283 1.0000 Uani . C4 0.2848(3) 0.19090(13) 0.4511(2) 0.0262 1.0000 Uani . C5 0.3665(3) 0.22866(13) 0.4971(2) 0.0249 1.0000 Uani . C6 0.4327(3) 0.27097(13) 0.45008(19) 0.0207 1.0000 Uani . C7 0.5234(3) 0.31101(13) 0.5043(2) 0.0242 1.0000 Uani . C8 0.5355(4) 0.29586(16) 0.6105(2) 0.0343 1.0000 Uani . C9 0.6625(3) 0.30757(14) 0.4646(2) 0.0277 1.0000 Uani . C10 0.4694(4) 0.37018(14) 0.4972(2) 0.0336 1.0000 Uani . N2 0.5535(2) 0.4050(1) 0.05364(16) 0.0202 1.0000 Uani . N3 0.4872(2) 0.3888(1) -0.02713(16) 0.0197 1.0000 Uani . C11 0.6308(3) 0.44656(12) 0.0249(2) 0.0219 1.0000 Uani . C12 0.6130(3) 0.45643(13) -0.0733(2) 0.0255 1.0000 Uani . C13 0.5222(3) 0.41881(13) -0.1051(2) 0.0236 1.0000 Uani . C14 0.7230(3) 0.47654(14) 0.0906(2) 0.0290 1.0000 Uani . C15 0.4645(3) 0.40882(14) -0.2021(2) 0.0295 1.0000 Uani . N4 0.3130(2) 0.35922(11) 0.13576(16) 0.0213 1.0000 Uani . N5 0.2908(2) 0.35470(11) 0.03982(16) 0.0205 1.0000 Uani . C16 0.1947(3) 0.36807(13) 0.1729(2) 0.0232 1.0000 Uani . C17 0.0987(3) 0.36992(13) 0.1004(2) 0.0260 1.0000 Uani . C18 0.1616(3) 0.36143(13) 0.0164(2) 0.0229 1.0000 Uani . C19 0.1750(3) 0.37380(15) 0.2772(2) 0.0310 1.0000 Uani . C20 0.1120(3) 0.35932(15) -0.0841(2) 0.0299 1.0000 Uani . N6 0.5167(2) 0.2870(1) 0.09505(15) 0.0193 1.0000 Uani . N7 0.4643(2) 0.2922(1) 0.00498(15) 0.0184 1.0000 Uani . C21 0.5659(3) 0.23557(13) 0.0983(2) 0.0217 1.0000 Uani . C22 0.5452(3) 0.20843(12) 0.0109(2) 0.0236 1.0000 Uani . C23 0.4811(3) 0.24534(13) -0.0472(2) 0.0218 1.0000 Uani . C24 0.6331(3) 0.21288(14) 0.1850(2) 0.0290 1.0000 Uani . C25 0.4389(3) 0.24032(14) -0.1485(2) 0.0278 1.0000 Uani . C26 0.3981(3) 0.34299(12) -0.02218(19) 0.0199 1.0000 Uani . C27 0.8516(5) 0.4740(2) 0.6969(4) 0.0587 1.0000 Uani . Cl3 0.94360(17) 0.48913(6) 0.80059(11) 0.0758 1.0000 Uani . Cl4 0.8332(3) 0.40292(7) 0.68169(13) 0.1106 1.0000 Uani . Cl5 0.91569(12) 0.43481(5) 0.43870(8) 0.0553 1.0000 Uani . C28 0.7777(5) 0.4629(3) 0.3831(5) 0.0735 0.480(8) Uani 1 Cl6 0.7994(3) 0.54089(13) 0.3713(3) 0.0594(11) 0.480(8) Uiso 1 C38 0.7777(5) 0.4629(3) 0.3831(5) 0.0729 0.306(9) Uani 2 Cl16 0.7600(5) 0.53073(19) 0.4055(4) 0.0525(18) 0.306(9) Uiso 2 C48 0.7777(5) 0.4629(3) 0.3831(5) 0.0769 0.214(6) Uani 3 Cl26 0.7164(8) 0.5164(3) 0.4474(6) 0.072(3) 0.214(6) Uiso 3 H21 0.3136 0.2393 0.2338 0.0293 1.0000 Uiso . H31 0.2071 0.1682 0.3193 0.0340 1.0000 Uiso . H41 0.2402 0.1610 0.4878 0.0315 1.0000 Uiso . H51 0.3786 0.2254 0.5675 0.0299 1.0000 Uiso . H81 0.5953 0.3229 0.6434 0.0411 1.0000 Uiso . H82 0.4470 0.2974 0.6398 0.0411 1.0000 Uiso . H83 0.5720 0.2575 0.6172 0.0411 1.0000 Uiso . H91 0.7212 0.3338 0.5002 0.0332 1.0000 Uiso . H92 0.6964 0.2688 0.4718 0.0332 1.0000 Uiso . H93 0.6602 0.3179 0.3958 0.0332 1.0000 Uiso . H101 0.5289 0.3961 0.5327 0.0402 1.0000 Uiso . H102 0.3800 0.3715 0.5252 0.0402 1.0000 Uiso . H103 0.4639 0.3816 0.4289 0.0402 1.0000 Uiso . H121 0.6581 0.4853 -0.1120 0.0306 1.0000 Uiso . H141 0.7708 0.5058 0.0546 0.0347 1.0000 Uiso . H142 0.6725 0.4943 0.1428 0.0347 1.0000 Uiso . H143 0.7875 0.4496 0.1185 0.0347 1.0000 Uiso . H151 0.5039 0.4354 -0.2482 0.0354 1.0000 Uiso . H152 0.3676 0.4146 -0.2006 0.0354 1.0000 Uiso . H153 0.4836 0.3698 -0.2222 0.0354 1.0000 Uiso . H171 0.0027 0.3762 0.1085 0.0311 1.0000 Uiso . H191 0.0800 0.3801 0.2896 0.0372 1.0000 Uiso . H192 0.2272 0.4060 0.3018 0.0372 1.0000 Uiso . H193 0.2046 0.3390 0.3100 0.0372 1.0000 Uiso . H201 0.0150 0.3652 -0.0856 0.0357 1.0000 Uiso . H202 0.1552 0.3891 -0.1219 0.0357 1.0000 Uiso . H203 0.1326 0.3222 -0.1121 0.0357 1.0000 Uiso . H221 0.5720 0.1697 -0.0055 0.0283 1.0000 Uiso . H241 0.6623 0.1739 0.1725 0.0347 1.0000 Uiso . H242 0.7109 0.2364 0.2014 0.0347 1.0000 Uiso . H243 0.5709 0.2131 0.2392 0.0347 1.0000 Uiso . H251 0.4609 0.2024 -0.1724 0.0333 1.0000 Uiso . H252 0.4852 0.2689 -0.1871 0.0333 1.0000 Uiso . H253 0.3421 0.2463 -0.1540 0.0333 1.0000 Uiso . H261 0.3606 0.3374 -0.0875 0.0239 1.0000 Uiso . H271 0.8975 0.4897 0.6408 0.0704 1.0000 Uiso . H272 0.7630 0.4915 0.7019 0.0704 1.0000 Uiso . H281 0.6987 0.4549 0.4219 0.0878 0.480 Uiso 1 H282 0.7661 0.4460 0.3186 0.0878 0.480 Uiso 1 H381 0.7853 0.4576 0.3130 0.0870 0.306 Uiso 2 H382 0.6985 0.4428 0.4060 0.0870 0.306 Uiso 2 H481 0.8020 0.4768 0.3188 0.0919 0.214 Uiso 3 H482 0.7093 0.4334 0.3762 0.0919 0.214 Uiso 3 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 0.0178(2) 0.0227(3) 0.0123(2) 0.00053(19) -0.00185(17) 0.0002(2) Cl1 0.0193(3) 0.0321(4) 0.0198(3) 0.0023(3) -0.0029(2) 0.0007(3) Cl2 0.0313(4) 0.0244(4) 0.0215(3) -0.0012(3) -0.0001(3) 0.0013(3) N1 0.0209(12) 0.0244(12) 0.0146(11) -0.0013(9) -0.0032(9) 0.000(1) C1 0.0174(13) 0.0254(14) 0.0193(13) 0.0048(11) -0.000(1) 0.0028(11) C2 0.0220(14) 0.0318(16) 0.0196(13) 0.0003(12) -0.0026(11) -0.0005(12) C3 0.0202(15) 0.0333(17) 0.0314(16) -0.0009(13) -0.0007(12) -0.0058(12) C4 0.0192(14) 0.0293(16) 0.0303(16) 0.0065(13) 0.0059(12) 0.0005(12) C5 0.0200(14) 0.0317(16) 0.0230(14) 0.0060(12) 0.0022(11) 0.0043(12) C6 0.0153(13) 0.0288(15) 0.0179(13) -0.0002(11) 0.004(1) 0.0045(11) C7 0.0272(15) 0.0307(16) 0.0146(13) -0.0011(11) 0.0008(11) -0.0006(12) C8 0.0404(19) 0.047(2) 0.0158(14) 0.0004(13) -0.0008(13) -0.0033(16) C9 0.0218(15) 0.0391(18) 0.0221(14) -0.0005(13) -0.0032(12) -0.0058(13) C10 0.046(2) 0.0311(17) 0.0233(15) -0.0065(13) -0.0013(14) 0.0022(15) N2 0.0198(12) 0.0251(12) 0.0154(11) 0.0002(9) -0.0036(9) -0.001(1) N3 0.0205(12) 0.0250(12) 0.013(1) 0.0019(9) -0.0022(9) -0.000(1) C11 0.0201(14) 0.0235(14) 0.0222(14) -0.0002(11) 0.0003(11) 0.0002(11) C12 0.0287(16) 0.0266(15) 0.0212(14) 0.0056(11) 0.0049(12) -0.0012(12) C13 0.0282(15) 0.0263(15) 0.0162(13) 0.0026(11) 0.0027(11) 0.0044(12) C14 0.0266(16) 0.0289(16) 0.0312(16) 0.0010(13) -0.0041(13) -0.0053(13) C15 0.0379(17) 0.0342(17) 0.0164(13) 0.0037(12) -0.0006(12) -0.0004(14) N4 0.0203(11) 0.0296(13) 0.014(1) -0.001(1) -0.0036(9) 0.001(1) N5 0.0172(11) 0.0295(13) 0.015(1) -0.000(1) -0.0024(8) 0.002(1) C16 0.0204(14) 0.0272(15) 0.0219(14) -0.0002(11) 0.0004(11) 0.0009(11) C17 0.0165(13) 0.0302(16) 0.0311(16) -0.0007(12) -0.0019(11) 0.0038(11) C18 0.0186(13) 0.0253(15) 0.0247(14) 0.0007(12) -0.0050(11) 0.0009(11) C19 0.0267(16) 0.0428(19) 0.0236(15) -0.0029(13) 0.0053(12) 0.0032(14) C20 0.0207(14) 0.0421(19) 0.0265(15) 0.0024(14) -0.0089(12) -0.0005(14) N6 0.0206(12) 0.0253(12) 0.012(1) 0.0009(9) -0.0029(9) 0.0007(9) N7 0.0198(11) 0.0239(12) 0.011(1) 0.0004(9) -0.0034(8) -0.0009(9) C21 0.0199(13) 0.0261(15) 0.0191(13) 0.0024(11) -0.0017(11) -0.0008(11) C22 0.0252(15) 0.0231(14) 0.0225(14) -0.0040(11) -0.0013(11) -0.0009(12) C23 0.0187(13) 0.0271(15) 0.0194(13) -0.0018(11) -0.0006(11) -0.0030(11) C24 0.0329(17) 0.0329(17) 0.0210(15) 0.0020(12) -0.0069(12) 0.0068(13) C25 0.0272(16) 0.0378(18) 0.0183(14) -0.0069(12) -0.0035(11) -0.0025(13) C26 0.0180(13) 0.0244(14) 0.0173(12) 0.002(1) -0.002(1) 0.0005(11) C27 0.061(3) 0.057(3) 0.059(3) 0.002(2) -0.001(2) -0.009(2) Cl3 0.088(1) 0.0702(8) 0.0688(8) -0.0045(6) -0.0200(7) 0.0010(7) Cl4 0.184(2) 0.0667(9) 0.081(1) -0.0052(8) 0.0234(12) -0.0576(12) Cl5 0.0553(6) 0.0619(7) 0.0487(6) 0.0038(5) -0.0042(5) 0.0030(5) C28 0.056(3) 0.075(4) 0.089(4) -0.022(3) -0.031(3) 0.011(3) C38 0.055(3) 0.075(4) 0.088(4) -0.022(3) -0.031(3) 0.011(3) C48 0.059(3) 0.079(4) 0.092(4) -0.022(3) -0.031(3) 0.011(3) _refine_ls_extinction_method ' none' 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 . Cl1 . 2.3784(8) yes Ti1 . Cl2 . 2.3793(9) yes Ti1 . N1 . 1.725(2) yes Ti1 . N2 . 2.393(2) yes Ti1 . N4 . 2.224(2) yes Ti1 . N6 . 2.232(2) yes N1 . C1 . 1.389(4) yes C1 . C2 . 1.415(4) yes C1 . C6 . 1.426(4) yes C2 . C3 . 1.379(4) yes C2 . H21 . 1.000 no C3 . C4 . 1.389(5) yes C3 . H31 . 1.000 no C4 . C5 . 1.387(5) yes C4 . H41 . 1.000 no C5 . C6 . 1.396(4) yes C5 . H51 . 1.000 no C6 . C7 . 1.532(4) yes C7 . C8 . 1.542(4) yes C7 . C9 . 1.537(4) yes C7 . C10 . 1.530(5) yes C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C9 . H91 . 1.000 no C9 . H92 . 1.000 no C9 . H93 . 1.000 no C10 . H101 . 1.000 no C10 . H102 . 1.000 no C10 . H103 . 1.000 no N2 . N3 . 1.370(3) yes N2 . C11 . 1.341(4) yes N3 . C13 . 1.367(4) yes N3 . C26 . 1.431(4) yes C11 . C12 . 1.412(4) yes C11 . C14 . 1.495(4) yes C12 . C13 . 1.366(5) yes C12 . H121 . 1.000 no C13 . C15 . 1.498(4) yes C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no N4 . N5 . 1.370(3) yes N4 . C16 . 1.341(4) yes N5 . C18 . 1.364(4) yes N5 . C26 . 1.440(4) yes C16 . C17 . 1.404(4) yes C16 . C19 . 1.491(4) yes C17 . C18 . 1.370(4) yes C17 . H171 . 1.000 no C18 . C20 . 1.497(4) yes C19 . H191 . 1.000 no C19 . H192 . 1.000 no C19 . H193 . 1.000 no C20 . H201 . 1.000 no C20 . H202 . 1.000 no C20 . H203 . 1.000 no N6 . N7 . 1.374(3) yes N6 . C21 . 1.337(4) yes N7 . C23 . 1.359(4) yes N7 . C26 . 1.445(4) yes C21 . C22 . 1.406(4) yes C21 . C24 . 1.494(4) yes C22 . C23 . 1.367(4) yes C22 . H221 . 1.000 no C23 . C25 . 1.488(4) yes C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no C25 . H251 . 1.000 no C25 . H252 . 1.000 no C25 . H253 . 1.000 no C26 . H261 . 1.000 no C27 . Cl3 . 1.761(5) yes C27 . Cl4 . 1.735(5) yes C27 . H271 . 1.000 no C27 . H272 . 1.000 no Cl5 . C28 . 1.737(5) yes Cl5 . C38 . 1.737(5) yes Cl5 . C48 . 1.737(5) yes C28 . Cl6 . 1.897(7) yes C28 . H281 . 1.000 no C28 . H282 . 1.000 no C38 . Cl16 . 1.673(7) yes C38 . H381 . 1.000 no C38 . H382 . 1.000 no C48 . Cl26 . 1.700(9) yes C48 . H481 . 1.000 no C48 . H482 . 1.000 no 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 Cl1 . Ti1 . Cl2 . 99.62(3) yes Cl1 . Ti1 . N1 . 101.54(8) yes Cl2 . Ti1 . N1 . 100.68(8) yes Cl1 . Ti1 . N2 . 84.28(6) yes Cl2 . Ti1 . N2 . 85.53(6) yes N1 . Ti1 . N2 . 170.5(1) yes Cl1 . Ti1 . N4 . 160.64(7) yes Cl2 . Ti1 . N4 . 89.10(7) yes N1 . Ti1 . N4 . 93.7(1) yes N2 . Ti1 . N4 . 79.16(8) yes Cl1 . Ti1 . N6 . 89.84(7) yes Cl2 . Ti1 . N6 . 160.42(7) yes N1 . Ti1 . N6 . 94.1(1) yes N2 . Ti1 . N6 . 78.35(8) yes N4 . Ti1 . N6 . 77.09(9) yes Ti1 . N1 . C1 . 164.9(2) yes N1 . C1 . C2 . 116.6(2) yes N1 . C1 . C6 . 124.5(3) yes C2 . C1 . C6 . 118.9(3) yes C1 . C2 . C3 . 121.8(3) yes C1 . C2 . H21 . 119.1 no C3 . C2 . H21 . 119.1 no C2 . C3 . C4 . 119.7(3) yes C2 . C3 . H31 . 120.2 no C4 . C3 . H31 . 120.2 no C3 . C4 . C5 . 119.2(3) yes C3 . C4 . H41 . 120.4 no C5 . C4 . H41 . 120.4 no C4 . C5 . C6 . 123.3(3) yes C4 . C5 . H51 . 118.3 no C6 . C5 . H51 . 118.3 no C1 . C6 . C5 . 117.2(3) yes C1 . C6 . C7 . 121.7(3) yes C5 . C6 . C7 . 121.1(3) yes C6 . C7 . C8 . 111.9(3) yes C6 . C7 . C9 . 109.8(2) yes C8 . C7 . C9 . 106.3(3) yes C6 . C7 . C10 . 109.8(3) yes C8 . C7 . C10 . 107.9(3) yes C9 . C7 . C10 . 111.1(3) yes C7 . C8 . H81 . 109.5 no C7 . C8 . H82 . 109.5 no H81 . C8 . H82 . 109.5 no C7 . C8 . H83 . 109.5 no H81 . C8 . H83 . 109.5 no H82 . C8 . H83 . 109.5 no C7 . C9 . H91 . 109.5 no C7 . C9 . H92 . 109.5 no H91 . C9 . H92 . 109.5 no C7 . C9 . H93 . 109.5 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no C7 . C10 . H101 . 109.5 no C7 . C10 . H102 . 109.5 no H101 . C10 . H102 . 109.5 no C7 . C10 . H103 . 109.5 no H101 . C10 . H103 . 109.5 no H102 . C10 . H103 . 109.5 no Ti1 . N2 . N3 . 119.00(17) yes Ti1 . N2 . C11 . 136.66(19) yes N3 . N2 . C11 . 104.3(2) yes N2 . N3 . C13 . 112.6(2) yes N2 . N3 . C26 . 119.0(2) yes C13 . N3 . C26 . 128.4(2) yes N2 . C11 . C12 . 110.7(3) yes N2 . C11 . C14 . 122.8(3) yes C12 . C11 . C14 . 126.5(3) yes C11 . C12 . C13 . 106.6(3) yes C11 . C12 . H121 . 126.7 no C13 . C12 . H121 . 126.7 no N3 . C13 . C12 . 105.8(2) yes N3 . C13 . C15 . 122.9(3) yes C12 . C13 . C15 . 131.3(3) yes C11 . C14 . H141 . 109.5 no C11 . C14 . H142 . 109.5 no H141 . C14 . H142 . 109.5 no C11 . C14 . H143 . 109.5 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C13 . C15 . H151 . 109.5 no C13 . C15 . H152 . 109.5 no H151 . C15 . H152 . 109.5 no C13 . C15 . H153 . 109.5 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no Ti1 . N4 . N5 . 122.02(17) yes Ti1 . N4 . C16 . 132.68(19) yes N5 . N4 . C16 . 105.2(2) yes N4 . N5 . C18 . 111.9(2) yes N4 . N5 . C26 . 119.9(2) yes C18 . N5 . C26 . 128.3(2) yes N4 . C16 . C17 . 110.1(3) yes N4 . C16 . C19 . 122.4(3) yes C17 . C16 . C19 . 127.5(3) yes C16 . C17 . C18 . 106.9(3) yes C16 . C17 . H171 . 126.5 no C18 . C17 . H171 . 126.5 no N5 . C18 . C17 . 105.9(2) yes N5 . C18 . C20 . 122.4(3) yes C17 . C18 . C20 . 131.7(3) yes C16 . C19 . H191 . 109.5 no C16 . C19 . H192 . 109.5 no H191 . C19 . H192 . 109.5 no C16 . C19 . H193 . 109.5 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no C18 . C20 . H201 . 109.5 no C18 . C20 . H202 . 109.5 no H201 . C20 . H202 . 109.5 no C18 . C20 . H203 . 109.5 no H201 . C20 . H203 . 109.5 no H202 . C20 . H203 . 109.5 no Ti1 . N6 . N7 . 121.93(18) yes Ti1 . N6 . C21 . 133.22(18) yes N7 . N6 . C21 . 104.8(2) yes N6 . N7 . C23 . 111.9(2) yes N6 . N7 . C26 . 119.6(2) yes C23 . N7 . C26 . 128.5(2) yes N6 . C21 . C22 . 110.5(2) yes N6 . C21 . C24 . 122.3(3) yes C22 . C21 . C24 . 127.3(3) yes C21 . C22 . C23 . 106.6(3) yes C21 . C22 . H221 . 126.7 no C23 . C22 . H221 . 126.7 no N7 . C23 . C22 . 106.3(2) yes N7 . C23 . C25 . 123.2(3) yes C22 . C23 . C25 . 130.5(3) yes C21 . C24 . H241 . 109.5 no C21 . C24 . H242 . 109.5 no H241 . C24 . H242 . 109.5 no C21 . C24 . H243 . 109.5 no H241 . C24 . H243 . 109.5 no H242 . C24 . H243 . 109.5 no C23 . C25 . H251 . 109.5 no C23 . C25 . H252 . 109.5 no H251 . C25 . H252 . 109.5 no C23 . C25 . H253 . 109.5 no H251 . C25 . H253 . 109.5 no H252 . C25 . H253 . 109.5 no N3 . C26 . N5 . 111.7(2) yes N3 . C26 . N7 . 111.7(2) yes N5 . C26 . N7 . 111.2(2) yes N3 . C26 . H261 . 107.0 no N5 . C26 . H261 . 107.5 no N7 . C26 . H261 . 107.5 no Cl3 . C27 . Cl4 . 111.2(3) yes Cl3 . C27 . H271 . 109.0 no Cl4 . C27 . H271 . 109.0 no Cl3 . C27 . H272 . 109.0 no Cl4 . C27 . H272 . 109.0 no H271 . C27 . H272 . 109.5 no Cl5 . C28 . Cl6 . 109.3(3) yes Cl5 . C28 . H281 . 109.5 no Cl6 . C28 . H281 . 109.5 no H281 . C28 . H282 . 109.5 no Cl5 . C38 . Cl16 . 112.6(3) yes Cl5 . C38 . H381 . 108.7 no Cl16 . C38 . H381 . 108.7 no Cl5 . C38 . H382 . 108.7 no Cl16 . C38 . H382 . 108.7 no H381 . C38 . H382 . 109.5 no Cl5 . C48 . Cl26 . 111.0(4) yes Cl5 . C48 . H481 . 109.1 no Cl26 . C48 . H481 . 109.1 no Cl5 . C48 . H482 . 109.1 no Cl26 . C48 . H482 . 109.1 no H481 . C48 . H482 . 109.5 no ##end