#------------------------------------------------------------------------------ #$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301806 $ #$URL: svn://www.crystallography.net/cod/cif/2/23/89/2238911.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2238911 loop_ _publ_author_name 'Zaitsev, Kirill V.' 'Karlov, Sergey S.' 'Piskun, Yulia A.' 'Vasilenko, Irina V.' 'Churakov, Andrei V.' _publ_section_title ; Di-\m-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate ; _journal_coeditor_code QK2062 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m635 _journal_page_last m636 _journal_paper_doi 10.1107/S1600536813029656 _journal_volume 69 _journal_year 2013 _chemical_formula_iupac '[Ti2 (C16 H16 N2 O2)2 O2], 2C H Cl3' _chemical_formula_moiety 'C32 H32 N4 O6 Ti2, 2(C H Cl3)' _chemical_formula_sum 'C34 H34 Cl6 N4 O6 Ti2' _chemical_formula_weight 903.15 _chemical_name_systematic 'Di-\m-oxido-bis({2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate' _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 difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 117.075(4) _cell_angle_beta 93.113(4) _cell_angle_gamma 110.463(4) _cell_formula_units_Z 1 _cell_length_a 10.237(3) _cell_length_b 10.356(3) _cell_length_c 10.936(3) _cell_measurement_reflns_used 1919 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.730 _cell_measurement_theta_min 2.197 _cell_volume 935.0(5) _computing_cell_refinement 'SAINT (Bruker, 2008)' _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_data_reduction 'SAINT (Bruker, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker SMART APEXII' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_sigmaI/netI 0.0563 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 8213 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.16 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.906 _exptl_absorpt_correction_T_max 0.9910 _exptl_absorpt_correction_T_min 0.9310 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2008)' _exptl_crystal_colour light-yellow _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 460 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.409 _refine_diff_density_min -0.430 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 3668 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0405 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.3887P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0852 _refine_ls_wR_factor_ref 0.0920 _reflns_number_gt 2761 _reflns_number_total 3668 _reflns_threshold_expression I>2\s(I) _iucr_refine_instructions_details ; TITL a in P-1 CELL 0.71073 10.2375 10.3556 10.9364 117.075 93.113 110.463 ZERR 1.00 0.0026 0.0027 0.0028 0.004 0.004 0.004 LATT 1 SFAC C H N O CL TI UNIT 34 34 4 6 6 2 TEMP -123 SIZE .08 .06 .01 EQIV $1 1-X, 1-Y, -Z HTAB N2 CL3_$1 HTAB C1 O2 HTAB C1 O3 L.S. 10 BOND $H ACTA FMAP 2 PLAN 8 OMIT -2 52 OMIT -2 0 1 WGHT 0.039300 0.388700 FVAR 0.21112[Ti~2~O~2~(C~16~H~16~N~2~O~2~)~2~].2CHCl~3~ TI1 6 0.506584 0.654032 0.056337 11.00000 0.01965 0.01539 = 0.01213 0.00783 0.00390 0.00949 O1 4 0.668437 0.782752 0.216553 11.00000 0.02187 0.01697 = 0.01744 0.00964 0.00166 0.00808 O2 4 0.393186 0.767259 0.139842 11.00000 0.01980 0.02016 = 0.01494 0.00592 0.00271 0.01193 O3 4 0.419724 0.484235 0.077110 11.00000 0.02256 0.01893 = 0.01722 0.01098 0.00892 0.01109 N1 3 0.624203 0.831827 -0.005823 11.00000 0.02286 0.01800 = 0.01312 0.00852 0.00508 0.01190 N2 3 0.358035 0.582278 -0.141333 11.00000 0.02632 0.01965 = 0.01657 0.00865 0.00531 0.01363 H2 2 0.374335 0.508829 -0.198303 11.00000 -1.50000 C11 1 0.767289 0.933670 0.284151 11.00000 0.01522 0.01619 = 0.01857 0.00720 0.00418 0.00914 C12 1 0.840275 1.001585 0.424724 11.00000 0.02329 0.02319 = 0.01879 0.01214 0.00253 0.00844 AFIX 43 H12 2 0.818981 0.939522 0.469615 11.00000 -1.20000 AFIX 0 C13 1 0.943203 1.157934 0.499809 11.00000 0.03055 0.02463 = 0.02094 0.00860 -0.00278 0.00713 AFIX 43 H13 2 0.991059 1.202611 0.595959 11.00000 -1.20000 AFIX 0 C14 1 0.977179 1.250103 0.435935 11.00000 0.02955 0.02215 = 0.03059 0.01011 -0.00054 -0.00023 AFIX 43 H14 2 1.047541 1.357798 0.487926 11.00000 -1.20000 AFIX 0 C15 1 0.907723 1.183724 0.296168 11.00000 0.03011 0.02192 = 0.02734 0.01504 0.00538 0.00489 AFIX 43 H15 2 0.932629 1.246269 0.251887 11.00000 -1.20000 AFIX 0 C16 1 0.801175 1.026161 0.217559 11.00000 0.02036 0.01957 = 0.01822 0.00876 0.00294 0.01067 C17 1 0.732894 0.966040 0.071578 11.00000 0.02303 0.02126 = 0.01894 0.01265 0.00914 0.01326 AFIX 43 H17 2 0.771261 1.030332 0.030823 11.00000 -1.20000 AFIX 0 C18 1 0.563445 0.782418 -0.152836 11.00000 0.02904 0.02449 = 0.01704 0.01313 0.00705 0.01031 AFIX 23 H18A 2 0.596761 0.704691 -0.219452 11.00000 -1.20000 H18B 2 0.594399 0.876225 -0.165868 11.00000 -1.20000 AFIX 0 C21 1 0.262705 0.761498 0.105475 11.00000 0.01984 0.02102 = 0.02536 0.01792 0.00808 0.00961 C22 1 0.221152 0.873406 0.205090 11.00000 0.02552 0.02782 = 0.02344 0.01480 0.00939 0.01470 AFIX 43 H22 2 0.285023 0.951506 0.296363 11.00000 -1.20000 AFIX 0 C23 1 0.087854 0.871323 0.171834 11.00000 0.03367 0.04328 = 0.03566 0.02732 0.01983 0.02728 AFIX 43 H23 2 0.061666 0.949005 0.240134 11.00000 -1.20000 AFIX 0 C24 1 -0.007266 0.758089 0.041017 11.00000 0.02392 0.05301 = 0.04346 0.03744 0.01672 0.02167 AFIX 43 H24 2 -0.099111 0.756475 0.019154 11.00000 -1.20000 AFIX 0 C25 1 0.032570 0.646584 -0.058294 11.00000 0.01985 0.03643 = 0.03185 0.02465 0.00610 0.01004 AFIX 43 H25 2 -0.033313 0.567886 -0.148394 11.00000 -1.20000 AFIX 0 C26 1 0.166847 0.646940 -0.029370 11.00000 0.02277 0.02334 = 0.02324 0.01644 0.00693 0.00999 C27 1 0.204495 0.521257 -0.139794 11.00000 0.02008 0.02292 = 0.02280 0.01016 -0.00409 0.00494 AFIX 23 H27A 2 0.181809 0.431615 -0.121425 11.00000 -1.20000 H27B 2 0.143750 0.478948 -0.234625 11.00000 -1.20000 AFIX 0 C28 1 0.401209 0.706605 -0.180684 11.00000 0.03008 0.02682 = 0.01797 0.01426 0.00551 0.01371 AFIX 23 H28A 2 0.367482 0.789216 -0.124424 11.00000 -1.20000 H28B 2 0.356201 0.658623 -0.282525 11.00000 -1.20000 AFIX 0 C1 1 0.418308 0.675752 0.409508 11.00000 0.03276 0.05347 = 0.02731 0.02762 0.01411 0.02407 AFIX 13 H1 2 0.421979 0.681756 0.320969 11.00000 -1.20000 AFIX 0[Ti~2~O~2~(C~16~H~16~N~2~O~2~)~2~].2CHCl~3~ CL1 5 0.265148 0.503894 0.372485 11.00000 0.02762 0.04858 = 0.04340 0.01467 0.00273 0.01119 CL2 5 0.409078 0.847314 0.540512 11.00000 0.05528 0.04485 = 0.07055 0.03282 0.02833 0.03385 CL3 5 0.575850 0.662774 0.466277 11.00000 0.02887 0.03440 = 0.02952 0.01638 0.00898 0.01541 HKLF 4 REM a in P-1 REM R1 = 0.0405 for 2761 Fo > 4sig(Fo) and 0.0617 for all 3668 data REM 238 parameters refined using 0 restraints END WGHT 0.0393 0.3853 REM Highest difference peak 0.409, deepest hole -0.430, 1-sigma level 0.073 Q1 1 0.4048 0.7848 0.4472 11.00000 0.05 0.41 Q2 1 0.2578 0.6022 0.3952 11.00000 0.05 0.32 Q3 1 0.4888 0.7301 -0.1570 11.00000 0.05 0.32 Q4 1 0.4545 0.4993 0.0109 11.00000 0.05 0.31 Q5 1 0.4216 0.4045 0.0462 11.00000 0.05 0.29 Q6 1 0.4217 0.6206 -0.0622 11.00000 0.05 0.29 Q7 1 0.6234 0.7919 0.1620 11.00000 0.05 0.29 Q8 1 0.2141 0.7020 0.0309 11.00000 0.05 0.28 ; _cod_data_source_file qk2062.cif _cod_data_source_block I _cod_original_cell_volume 935.0(4) _cod_database_code 2238911 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_symmetry_multiplicity Ti Ti1 0.50658(5) 0.65403(6) 0.05634(5) 0.01468(14) Uani d . 1 1 O O1 0.6684(2) 0.7828(2) 0.21655(19) 0.0185(4) Uani d . 1 1 O O2 0.3932(2) 0.7673(2) 0.13984(19) 0.0186(4) Uani d . 1 1 O O3 0.4197(2) 0.4842(2) 0.07711(19) 0.0179(4) Uani d . 1 1 N N1 0.6242(2) 0.8318(3) -0.0058(2) 0.0166(5) Uani d . 1 1 N N2 0.3580(3) 0.5823(3) -0.1413(3) 0.0198(5) Uani d . 1 1 H H2 0.374(3) 0.509(4) -0.198(3) 0.030 Uiso d . 1 1 C C11 0.7673(3) 0.9337(3) 0.2842(3) 0.0166(6) Uani d . 1 1 C C12 0.8403(3) 1.0016(3) 0.4247(3) 0.0217(6) Uani d . 1 1 H H12 0.8190 0.9395 0.4696 0.026 Uiso calc R 1 1 C C13 0.9432(3) 1.1579(4) 0.4998(3) 0.0285(7) Uani d . 1 1 H H13 0.9911 1.2026 0.5960 0.034 Uiso calc R 1 1 C C14 0.9772(3) 1.2501(4) 0.4359(3) 0.0328(8) Uani d . 1 1 H H14 1.0475 1.3578 0.4879 0.039 Uiso calc R 1 1 C C15 0.9077(3) 1.1837(4) 0.2962(3) 0.0274(7) Uani d . 1 1 H H15 0.9326 1.2463 0.2519 0.033 Uiso calc R 1 1 C C16 0.8012(3) 1.0262(3) 0.2176(3) 0.0191(6) Uani d . 1 1 C C17 0.7329(3) 0.9660(3) 0.0716(3) 0.0186(6) Uani d . 1 1 H H17 0.7713 1.0303 0.0308 0.022 Uiso calc R 1 1 C C18 0.5634(3) 0.7824(4) -0.1528(3) 0.0226(7) Uani d . 1 1 H H18A 0.5968 0.7047 -0.2195 0.027 Uiso calc R 1 1 H H18B 0.5944 0.8762 -0.1659 0.027 Uiso calc R 1 1 C C21 0.2627(3) 0.7615(3) 0.1055(3) 0.0190(6) Uani d . 1 1 C C22 0.2212(3) 0.8734(4) 0.2051(3) 0.0236(7) Uani d . 1 1 H H22 0.2850 0.9515 0.2964 0.028 Uiso calc R 1 1 C C23 0.0879(3) 0.8713(4) 0.1718(4) 0.0303(8) Uani d . 1 1 H H23 0.0617 0.9490 0.2401 0.036 Uiso calc R 1 1 C C24 -0.0073(3) 0.7581(4) 0.0410(4) 0.0323(8) Uani d . 1 1 H H24 -0.0991 0.7565 0.0192 0.039 Uiso calc R 1 1 C C25 0.0326(3) 0.6466(4) -0.0583(3) 0.0268(7) Uani d . 1 1 H H25 -0.0333 0.5679 -0.1484 0.032 Uiso calc R 1 1 C C26 0.1668(3) 0.6469(3) -0.0294(3) 0.0210(6) Uani d . 1 1 C C27 0.2045(3) 0.5213(3) -0.1398(3) 0.0243(7) Uani d . 1 1 H H27A 0.1818 0.4316 -0.1214 0.029 Uiso calc R 1 1 H H27B 0.1437 0.4789 -0.2346 0.029 Uiso calc R 1 1 C C28 0.4012(3) 0.7066(3) -0.1807(3) 0.0232(7) Uani d . 1 1 H H28A 0.3675 0.7892 -0.1244 0.028 Uiso calc R 1 1 H H28B 0.3562 0.6586 -0.2825 0.028 Uiso calc R 1 1 C C1 0.4183(3) 0.6758(4) 0.4095(3) 0.0325(8) Uani d . 1 1 H H1 0.4220 0.6818 0.3210 0.039 Uiso calc R 1 1 Cl Cl1 0.26515(9) 0.50389(11) 0.37249(10) 0.0455(3) Uani d . 1 1 Cl Cl2 0.40908(11) 0.84731(11) 0.54051(11) 0.0507(3) Uani d . 1 1 Cl Cl3 0.57585(8) 0.66277(9) 0.46628(8) 0.0301(2) Uani d . 1 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ti1 0.0197(3) 0.0154(3) 0.0121(3) 0.0095(2) 0.0039(2) 0.0078(2) O1 0.0219(11) 0.0170(10) 0.0174(10) 0.0081(9) 0.0017(8) 0.0096(9) O2 0.0198(11) 0.0202(10) 0.0149(10) 0.0119(9) 0.0027(8) 0.0059(9) O3 0.0226(11) 0.0189(10) 0.0172(10) 0.0111(9) 0.0089(8) 0.0110(9) N1 0.0229(13) 0.0180(12) 0.0131(12) 0.0119(11) 0.0051(10) 0.0085(11) N2 0.0263(14) 0.0197(13) 0.0166(13) 0.0136(12) 0.0053(11) 0.0086(11) C11 0.0152(14) 0.0162(14) 0.0186(15) 0.0091(12) 0.0042(12) 0.0072(12) C12 0.0233(16) 0.0232(16) 0.0188(15) 0.0084(13) 0.0025(13) 0.0121(13) C13 0.0305(18) 0.0246(17) 0.0209(16) 0.0071(15) -0.0028(14) 0.0086(14) C14 0.0296(19) 0.0222(17) 0.0306(19) -0.0002(15) -0.0005(15) 0.0101(15) C15 0.0301(18) 0.0219(16) 0.0273(17) 0.0049(14) 0.0054(14) 0.0150(14) C16 0.0204(15) 0.0196(15) 0.0182(15) 0.0107(13) 0.0029(12) 0.0088(13) C17 0.0230(16) 0.0213(16) 0.0189(15) 0.0133(14) 0.0091(13) 0.0126(13) C18 0.0290(17) 0.0245(16) 0.0170(15) 0.0103(14) 0.0070(13) 0.0131(13) C21 0.0198(16) 0.0210(15) 0.0254(16) 0.0096(13) 0.0081(13) 0.0179(14) C22 0.0255(17) 0.0278(17) 0.0234(16) 0.0147(14) 0.0094(13) 0.0148(14) C23 0.0337(19) 0.043(2) 0.0357(19) 0.0273(17) 0.0198(16) 0.0273(17) C24 0.0239(18) 0.053(2) 0.043(2) 0.0217(17) 0.0167(16) 0.0374(19) C25 0.0199(16) 0.0364(18) 0.0319(18) 0.0100(14) 0.0061(14) 0.0246(16) C26 0.0228(16) 0.0233(16) 0.0232(16) 0.0100(14) 0.0069(13) 0.0164(14) C27 0.0201(16) 0.0229(16) 0.0228(16) 0.0049(13) -0.0041(13) 0.0102(14) C28 0.0301(17) 0.0268(16) 0.0180(15) 0.0137(14) 0.0055(13) 0.0143(14) C1 0.0328(19) 0.053(2) 0.0273(18) 0.0241(17) 0.0141(15) 0.0276(17) Cl1 0.0276(5) 0.0486(6) 0.0434(5) 0.0112(4) 0.0027(4) 0.0147(5) Cl2 0.0553(6) 0.0449(6) 0.0706(7) 0.0339(5) 0.0283(5) 0.0328(5) Cl3 0.0289(4) 0.0344(5) 0.0295(4) 0.0154(4) 0.0090(3) 0.0164(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O3 Ti1 O1 . . 101.11(8) O3 Ti1 O2 . . 98.43(9) O1 Ti1 O2 . . 95.69(8) O3 Ti1 O3 . 2_665 82.80(9) O1 Ti1 O3 . 2_665 100.23(8) O2 Ti1 O3 . 2_665 163.49(8) O3 Ti1 N2 . . 100.65(9) O1 Ti1 N2 . . 158.23(9) O2 Ti1 N2 . . 81.27(9) O3 Ti1 N2 2_665 . 82.33(9) O3 Ti1 N1 . . 168.80(8) O1 Ti1 N1 . . 82.93(8) O2 Ti1 N1 . . 91.50(8) O3 Ti1 N1 2_665 . 86.21(8) N2 Ti1 N1 . . 75.64(9) O3 Ti1 Ti1 . 2_665 43.20(6) O1 Ti1 Ti1 . 2_665 104.27(6) O2 Ti1 Ti1 . 2_665 139.09(7) O3 Ti1 Ti1 2_665 2_665 39.60(5) N2 Ti1 Ti1 . 2_665 91.53(7) N1 Ti1 Ti1 . 2_665 125.78(6) C11 O1 Ti1 . . 136.03(17) C21 O2 Ti1 . . 138.85(18) Ti1 O3 Ti1 . 2_665 97.20(9) C17 N1 C18 . . 119.5(2) C17 N1 Ti1 . . 127.32(19) C18 N1 Ti1 . . 113.18(17) C28 N2 C27 . . 113.9(2) C28 N2 Ti1 . . 112.28(17) C27 N2 Ti1 . . 112.94(17) C28 N2 H2 . . 107(2) C27 N2 H2 . . 109(2) Ti1 N2 H2 . . 100(2) O1 C11 C12 . . 118.7(2) O1 C11 C16 . . 122.2(2) C12 C11 C16 . . 119.1(3) C13 C12 C11 . . 120.9(3) C13 C12 H12 . . 119.5 C11 C12 H12 . . 119.5 C12 C13 C14 . . 120.5(3) C12 C13 H13 . . 119.7 C14 C13 H13 . . 119.7 C15 C14 C13 . . 119.2(3) C15 C14 H14 . . 120.4 C13 C14 H14 . . 120.4 C14 C15 C16 . . 121.7(3) C14 C15 H15 . . 119.2 C16 C15 H15 . . 119.2 C15 C16 C11 . . 118.5(3) C15 C16 C17 . . 118.2(3) C11 C16 C17 . . 123.4(3) N1 C17 C16 . . 124.0(3) N1 C17 H17 . . 118.0 C16 C17 H17 . . 118.0 N1 C18 C28 . . 107.2(2) N1 C18 H18A . . 110.3 C28 C18 H18A . . 110.3 N1 C18 H18B . . 110.3 C28 C18 H18B . . 110.3 H18A C18 H18B . . 108.5 O2 C21 C22 . . 119.4(3) O2 C21 C26 . . 121.7(3) C22 C21 C26 . . 118.9(3) C23 C22 C21 . . 120.6(3) C23 C22 H22 . . 119.7 C21 C22 H22 . . 119.7 C24 C23 C22 . . 120.8(3) C24 C23 H23 . . 119.6 C22 C23 H23 . . 119.6 C23 C24 C25 . . 119.2(3) C23 C24 H24 . . 120.4 C25 C24 H24 . . 120.4 C24 C25 C26 . . 121.6(3) C24 C25 H25 . . 119.2 C26 C25 H25 . . 119.2 C25 C26 C21 . . 118.9(3) C25 C26 C27 . . 119.7(3) C21 C26 C27 . . 121.3(2) N2 C27 C26 . . 113.1(2) N2 C27 H27A . . 109.0 C26 C27 H27A . . 109.0 N2 C27 H27B . . 109.0 C26 C27 H27B . . 109.0 H27A C27 H27B . . 107.8 N2 C28 C18 . . 109.8(2) N2 C28 H28A . . 109.7 C18 C28 H28A . . 109.7 N2 C28 H28B . . 109.7 C18 C28 H28B . . 109.7 H28A C28 H28B . . 108.2 Cl2 C1 Cl1 . . 110.39(17) Cl2 C1 Cl3 . . 109.84(18) Cl1 C1 Cl3 . . 109.57(18) Cl2 C1 H1 . . 109.0 Cl1 C1 H1 . . 109.0 Cl3 C1 H1 . . 109.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ti1 O3 . 1.7962(19) Ti1 O1 . 1.8991(19) Ti1 O2 . 1.9102(19) Ti1 O3 2_665 1.9292(19) Ti1 N2 . 2.220(2) Ti1 N1 . 2.232(2) Ti1 Ti1 2_665 2.7958(12) O1 C11 . 1.332(3) O2 C21 . 1.341(3) O3 Ti1 2_665 1.9292(19) N1 C17 . 1.277(3) N1 C18 . 1.468(3) N2 C28 . 1.471(4) N2 C27 . 1.479(4) N2 H2 . 0.81(3) C11 C12 . 1.393(4) C11 C16 . 1.414(4) C12 C13 . 1.382(4) C12 H12 . 0.9500 C13 C14 . 1.386(4) C13 H13 . 0.9500 C14 C15 . 1.378(4) C14 H14 . 0.9500 C15 C16 . 1.403(4) C15 H15 . 0.9500 C16 C17 . 1.447(4) C17 H17 . 0.9500 C18 C28 . 1.511(4) C18 H18A . 0.9900 C18 H18B . 0.9900 C21 C22 . 1.399(4) C21 C26 . 1.408(4) C22 C23 . 1.383(4) C22 H22 . 0.9500 C23 C24 . 1.376(5) C23 H23 . 0.9500 C24 C25 . 1.384(4) C24 H24 . 0.9500 C25 C26 . 1.392(4) C25 H25 . 0.9500 C26 C27 . 1.507(4) C27 H27A . 0.9900 C27 H27B . 0.9900 C28 H28A . 0.9900 C28 H28B . 0.9900 C1 Cl2 . 1.742(3) C1 Cl1 . 1.765(3) C1 Cl3 . 1.767(3) C1 H1 . 1.0000 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H2 Cl3 2_665 0.81(3) 2.84(3) 3.575(3) 151(3) C1 H1 O2 . 1.00 2.55 3.506(4) 159.6 C1 H1 O3 . 1.00 2.51 3.257(4) 131.4 C17 H17 Cg2 2_675 0.95 2.81 3.754(4) 174 C23 H23 Cg1 1_455 0.95 2.86 3.747(4) 156 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139086243