#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007227.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_7007227
loop_
_publ_author_name
'Baunemann, Arne'
'Hellwig, Malte'
'Varade, Ashish'
'Bhakta, Raghunandan K.'
'Winter, Manuela'
'Shivashankar, S. A.'
'Fischer, Roland A.'
'Devi, Anjana'
_publ_section_title
;
 Precursor chemistry for TiO2: titanium complexes with a mixed
 nitrogen/oxygen ligand sphere.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3485
_journal_page_last               3490
_journal_paper_doi               10.1039/b601995a
_journal_year                    2006
_chemical_formula_sum            'C26 H50 N2 O8 Ti'
_chemical_formula_weight         566.55
_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   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.452(6)
_cell_angle_beta                 98.297(6)
_cell_angle_gamma                93.037(6)
_cell_formula_units_Z            4
_cell_length_a                   11.7058(9)
_cell_length_b                   11.9666(9)
_cell_length_c                   23.9999(18)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.88
_cell_volume                     3271.4(4)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '1330 images at 1.0 deg. in ω and 20 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details   'Gaussian face-indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                6835
_reflns_number_total             11427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601995a.txt
_cod_data_source_block           cvd73
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti2 Ti 0.76613(4) 0.20624(4) 0.392334(18) 0.02461(13) Uani 1 1 d . . .
O26 O 0.69987(13) 0.24577(13) 0.31243(7) 0.0243(4) Uani 1 1 d . . .
O210 O 0.77863(13) 0.05414(13) 0.34603(7) 0.0240(4) Uani 1 1 d . . .
O27 O 0.65447(13) 0.23317(13) 0.21665(7) 0.0262(4) Uani 1 1 d . . .
O29 O 0.79925(13) -0.08498(13) 0.27296(6) 0.0246(4) Uani 1 1 d . . .
O21 O 0.92469(13) 0.25234(14) 0.36800(6) 0.0261(4) Uani 1 1 d . . .
O25 O 0.77193(13) 0.37328(13) 0.42206(6) 0.0259(4) Uani 1 1 d . . .
O22 O 1.08065(13) 0.35662(13) 0.35323(7) 0.0296(4) Uani 1 1 d . . .
O24 O 0.81481(13) 0.56342(14) 0.43964(7) 0.0303(4) Uani 1 1 d . . .
N22 N 0.61254(16) 0.17104(17) 0.40611(8) 0.0281(5) Uani 1 1 d . . .
C215 C 0.5181(2) 0.1181(2) 0.36188(12) 0.0432(8) Uani 1 1 d . . .
H21A H 0.4772 0.0567 0.3754 0.065 Uiso 1 1 calc R . .
H21B H 0.5493 0.0870 0.3273 0.065 Uiso 1 1 calc R . .
H21C H 0.4642 0.1750 0.3531 0.065 Uiso 1 1 calc R . .
C292 C 0.7070(2) -0.1912(2) 0.33538(12) 0.0435(8) Uani 1 1 d . . .
H29A H 0.6992 -0.1257 0.3646 0.065 Uiso 1 1 calc R . .
H29B H 0.7116 -0.2597 0.3528 0.065 Uiso 1 1 calc R . .
H29C H 0.6395 -0.2010 0.3051 0.065 Uiso 1 1 calc R . .
C223 C 1.0356(2) 0.2329(2) 0.26043(10) 0.0354(7) Uani 1 1 d . . .
H22A H 0.9640 0.1954 0.2677 0.053 Uiso 1 1 calc R . .
H22B H 1.0695 0.1819 0.2321 0.053 Uiso 1 1 calc R . .
H22C H 1.0182 0.3029 0.2459 0.053 Uiso 1 1 calc R . .
C222 C 1.2352(2) 0.3123(2) 0.30494(12) 0.0414(7) Uani 1 1 d . . .
H22D H 1.2219 0.3788 0.2866 0.062 Uiso 1 1 calc R . .
H22E H 1.2709 0.2557 0.2800 0.062 Uiso 1 1 calc R . .
H22F H 1.2869 0.3354 0.3415 0.062 Uiso 1 1 calc R . .
C214 C 0.5716(2) 0.2090(2) 0.45965(11) 0.0445(8) Uani 1 1 d . . .
H21D H 0.5210 0.2706 0.4553 0.067 Uiso 1 1 calc R . .
H21E H 0.6379 0.2365 0.4896 0.067 Uiso 1 1 calc R . .
H21F H 0.5283 0.1455 0.4703 0.067 Uiso 1 1 calc R . .
C273 C 0.5769(2) 0.3556(2) 0.15788(11) 0.0399(7) Uani 1 1 d . . .
H27A H 0.6440 0.3471 0.1378 0.060 Uiso 1 1 calc R . .
H27B H 0.5468 0.4296 0.1550 0.060 Uiso 1 1 calc R . .
H27C H 0.5165 0.2950 0.1405 0.060 Uiso 1 1 calc R . .
N21 N 0.83967(17) 0.17107(17) 0.46281(8) 0.0289(5) Uani 1 1 d . . .
C29 C 0.77009(19) 0.0195(2) 0.29247(10) 0.0210(6) Uani 1 1 d . . .
C28 C 0.73155(19) 0.0806(2) 0.25018(10) 0.0225(6) Uani 1 1 d . . .
H28 H 0.7291 0.0470 0.2113 0.027 Uiso 1 1 calc R . .
C241 C 0.7118(2) 0.5850(2) 0.46770(10) 0.0252(6) Uani 1 1 d . . .
C291 C 0.8164(2) -0.1714(2) 0.30993(10) 0.0270(6) Uani 1 1 d . . .
C27 C 0.69607(19) 0.1904(2) 0.26312(11) 0.0231(6) Uani 1 1 d . . .
C271 C 0.6131(2) 0.3479(2) 0.22040(11) 0.0293(6) Uani 1 1 d . . .
C239 C 0.9420(2) 0.4520(2) 0.39573(10) 0.0295(6) Uani 1 1 d . . .
H23 H 0.9883 0.5199 0.3962 0.035 Uiso 1 1 calc R . .
C24 C 0.8401(2) 0.4582(2) 0.41886(10) 0.0266(6) Uani 1 1 d . . .
C244 C 0.7256(2) 0.7130(2) 0.48535(11) 0.0354(7) Uani 1 1 d . . .
H24A H 0.7983 0.7351 0.5118 0.053 Uiso 1 1 calc R . .
H24B H 0.6605 0.7384 0.5043 0.053 Uiso 1 1 calc R . .
H24C H 0.7271 0.7484 0.4514 0.053 Uiso 1 1 calc R . .
C221 C 1.1206(2) 0.2612(2) 0.31551(10) 0.0271(6) Uani 1 1 d . . .
C243 C 0.7183(2) 0.5287(2) 0.52007(10) 0.0340(7) Uani 1 1 d . . .
H24D H 0.7049 0.4461 0.5081 0.051 Uiso 1 1 calc R . .
H24E H 0.6592 0.5563 0.5428 0.051 Uiso 1 1 calc R . .
H24F H 0.7952 0.5472 0.5432 0.051 Uiso 1 1 calc R . .
C293 C 0.8340(2) -0.2753(2) 0.26744(11) 0.0356(7) Uani 1 1 d . . .
H29D H 0.7656 -0.2930 0.2378 0.053 Uiso 1 1 calc R . .
H29E H 0.8456 -0.3401 0.2873 0.053 Uiso 1 1 calc R . .
H29F H 0.9022 -0.2600 0.2497 0.053 Uiso 1 1 calc R . .
C274 C 0.5092(2) 0.3555(2) 0.25170(11) 0.0329(6) Uani 1 1 d . . .
H27D H 0.4519 0.2919 0.2347 0.049 Uiso 1 1 calc R . .
H27E H 0.4745 0.4274 0.2484 0.049 Uiso 1 1 calc R . .
H27F H 0.5342 0.3522 0.2921 0.049 Uiso 1 1 calc R . .
C242 C 0.6024(2) 0.5479(2) 0.42575(11) 0.0353(7) Uani 1 1 d . . .
H24G H 0.6056 0.5817 0.3914 0.053 Uiso 1 1 calc R . .
H24H H 0.5355 0.5731 0.4433 0.053 Uiso 1 1 calc R . .
H24I H 0.5951 0.4649 0.4153 0.053 Uiso 1 1 calc R . .
C272 C 0.7111(2) 0.4366(2) 0.24751(13) 0.0448(8) Uani 1 1 d . . .
H27G H 0.7285 0.4352 0.2886 0.067 Uiso 1 1 calc R . .
H27H H 0.6882 0.5119 0.2417 0.067 Uiso 1 1 calc R . .
H27I H 0.7801 0.4199 0.2298 0.067 Uiso 1 1 calc R . .
C216 C 0.8089(2) 0.0694(2) 0.48546(11) 0.0429(7) Uani 1 1 d . . .
H21G H 0.8725 0.0193 0.4846 0.064 Uiso 1 1 calc R . .
H21H H 0.7386 0.0294 0.4620 0.064 Uiso 1 1 calc R . .
H21I H 0.7952 0.0913 0.5250 0.064 Uiso 1 1 calc R . .
C294 C 0.9230(2) -0.1380(2) 0.35457(11) 0.0422(7) Uani 1 1 d . . .
H29G H 0.9890 -0.1198 0.3359 0.063 Uiso 1 1 calc R . .
H29H H 0.9396 -0.2013 0.3750 0.063 Uiso 1 1 calc R . .
H29I H 0.9094 -0.0714 0.3818 0.063 Uiso 1 1 calc R . .
C217 C 0.9419(2) 0.2346(2) 0.49832(11) 0.0418(7) Uani 1 1 d . . .
H21J H 0.9249 0.2600 0.5370 0.063 Uiso 1 1 calc R . .
H21K H 0.9632 0.3008 0.4817 0.063 Uiso 1 1 calc R . .
H21L H 1.0064 0.1856 0.5001 0.063 Uiso 1 1 calc R . .
C224 C 1.1410(2) 0.1597(2) 0.34527(11) 0.0391(7) Uani 1 1 d . . .
H22G H 1.1877 0.1852 0.3830 0.059 Uiso 1 1 calc R . .
H22H H 1.1821 0.1047 0.3223 0.059 Uiso 1 1 calc R . .
H22I H 1.0664 0.1238 0.3497 0.059 Uiso 1 1 calc R . .
C229 C 0.9777(2) 0.3487(2) 0.37189(10) 0.0261(6) Uani 1 1 d . . .
Ti1 Ti 0.25450(4) 0.81567(4) 0.143482(18) 0.02096(12) Uani 1 1 d . . .
O6 O 0.29274(13) 0.77255(13) 0.22094(6) 0.0218(4) Uani 1 1 d . . .
O10 O 0.41945(13) 0.76146(13) 0.13454(6) 0.0229(4) Uani 1 1 d . . .
O7 O 0.36418(13) 0.68211(14) 0.29251(7) 0.0286(4) Uani 1 1 d . . .
O9 O 0.57153(13) 0.65303(13) 0.14341(7) 0.0275(4) Uani 1 1 d . . .
O5 O 0.20370(13) 0.64146(13) 0.11506(6) 0.0228(4) Uani 1 1 d . . .
O1 O 0.23457(13) 0.81838(13) 0.05982(6) 0.0219(4) Uani 1 1 d . . .
O2 O 0.20509(13) 0.77237(13) -0.03642(6) 0.0269(4) Uani 1 1 d . . .
O4 O 0.15617(14) 0.47159(13) 0.05681(7) 0.0291(4) Uani 1 1 d . . .
N1 N 0.31738(16) 0.96906(16) 0.16667(8) 0.0247(5) Uani 1 1 d . . .
N2 N 0.09906(15) 0.84827(16) 0.15058(8) 0.0231(5) Uani 1 1 d . . .
C911 C 0.7110(2) 0.6045(2) 0.08621(12) 0.0381(7) Uani 1 1 d . . .
H19A H 0.7661 0.6167 0.1219 0.057 Uiso 1 1 calc R . .
H19B H 0.7510 0.6209 0.0549 0.057 Uiso 1 1 calc R . .
H19C H 0.6785 0.5253 0.0777 0.057 Uiso 1 1 calc R . .
C711 C 0.1540(2) 0.6604(2) 0.29185(11) 0.0364(7) Uani 1 1 d . . .
H17A H 0.1321 0.6990 0.2594 0.055 Uiso 1 1 calc R . .
H17B H 0.0947 0.6682 0.3169 0.055 Uiso 1 1 calc R . .
H17C H 0.1604 0.5797 0.2778 0.055 Uiso 1 1 calc R . .
C413 C 0.0457(2) 0.4550(2) 0.13451(12) 0.0448(8) Uani 1 1 d . . .
H14A H 0.0700 0.5316 0.1559 0.067 Uiso 1 1 calc R . .
H14B H 0.0278 0.4048 0.1610 0.067 Uiso 1 1 calc R . .
H14C H -0.0234 0.4578 0.1065 0.067 Uiso 1 1 calc R . .
C11 C 0.2664(2) 1.0665(2) 0.14663(11) 0.0328(6) Uani 1 1 d . . .
H11A H 0.2641 1.1268 0.1794 0.049 Uiso 1 1 calc R . .
H11B H 0.1875 1.0436 0.1266 0.049 Uiso 1 1 calc R . .
H11C H 0.3133 1.0947 0.1204 0.049 Uiso 1 1 calc R . .
C12 C 0.4326(2) 1.0033(2) 0.19951(12) 0.0388(7) Uani 1 1 d . . .
H11D H 0.4839 1.0291 0.1745 0.058 Uiso 1 1 calc R . .
H11E H 0.4639 0.9384 0.2150 0.058 Uiso 1 1 calc R . .
H11F H 0.4273 1.0653 0.2310 0.058 Uiso 1 1 calc R . .
C7 C 0.3690(2) 0.7114(2) 0.24125(10) 0.0226(6) Uani 1 1 d . . .
C3 C 0.18561(19) 0.6271(2) 0.01514(10) 0.0235(6) Uani 1 1 d . . .
H13 H 0.1694 0.5763 -0.0204 0.028 Uiso 1 1 calc R . .
C4 C 0.18403(19) 0.5847(2) 0.06526(11) 0.0229(6) Uani 1 1 d . . .
C9 C 0.4790(2) 0.6996(2) 0.16282(10) 0.0230(6) Uani 1 1 d . . .
C211 C 0.1388(2) 0.9643(2) -0.01748(10) 0.0299(6) Uani 1 1 d . . .
H12A H 0.0604 0.9296 -0.0327 0.045 Uiso 1 1 calc R . .
H12B H 0.1468 1.0405 -0.0272 0.045 Uiso 1 1 calc R . .
H12C H 0.1525 0.9699 0.0242 0.045 Uiso 1 1 calc R . .
C71 C 0.2692(2) 0.7135(2) 0.32501(10) 0.0261(6) Uani 1 1 d . . .
C21 C 0.2263(2) 0.8917(2) -0.04332(10) 0.0286(6) Uani 1 1 d . . .
C8 C 0.46068(19) 0.6723(2) 0.21539(10) 0.0235(6) Uani 1 1 d . . .
H8A H 0.5122 0.6259 0.2337 0.028 Uiso 1 1 calc R . .
C2 C 0.21036(19) 0.7421(2) 0.01533(10) 0.0229(6) Uani 1 1 d . . .
C912 C 0.6617(2) 0.8064(2) 0.10578(12) 0.0383(7) Uani 1 1 d . . .
H19D H 0.5980 0.8551 0.1111 0.057 Uiso 1 1 calc R . .
H19E H 0.6988 0.8246 0.0740 0.057 Uiso 1 1 calc R . .
H19F H 0.7186 0.8193 0.1408 0.057 Uiso 1 1 calc R . .
C23 C -0.0028(2) 0.7896(2) 0.11319(11) 0.0349(7) Uani 1 1 d . . .
H11G H -0.0443 0.7413 0.1342 0.052 Uiso 1 1 calc R . .
H11H H 0.0211 0.7425 0.0801 0.052 Uiso 1 1 calc R . .
H11I H -0.0538 0.8455 0.1001 0.052 Uiso 1 1 calc R . .
C91 C 0.6145(2) 0.6825(2) 0.09257(11) 0.0283(6) Uani 1 1 d . . .
C722 C 0.2721(2) 0.8414(2) 0.34193(11) 0.0385(7) Uani 1 1 d . . .
H17D H 0.3504 0.8714 0.3604 0.058 Uiso 1 1 calc R . .
H17E H 0.2172 0.8603 0.3686 0.058 Uiso 1 1 calc R . .
H17F H 0.2506 0.8752 0.3077 0.058 Uiso 1 1 calc R . .
C41 C 0.1420(2) 0.4101(2) 0.10395(11) 0.0332(7) Uani 1 1 d . . .
C22 C 0.0664(2) 0.9246(2) 0.19838(11) 0.0360(7) Uani 1 1 d . . .
H11J H 0.0137 0.9778 0.1838 0.054 Uiso 1 1 calc R . .
H11K H 0.1359 0.9671 0.2214 0.054 Uiso 1 1 calc R . .
H11L H 0.0276 0.8802 0.2221 0.054 Uiso 1 1 calc R . .
C723 C 0.3005(2) 0.6592(2) 0.37766(11) 0.0409(7) Uani 1 1 d . . .
H17G H 0.3009 0.5768 0.3660 0.061 Uiso 1 1 calc R . .
H17H H 0.2432 0.6754 0.4034 0.061 Uiso 1 1 calc R . .
H17I H 0.3774 0.6904 0.3975 0.061 Uiso 1 1 calc R . .
C412 C 0.1090(3) 0.2896(2) 0.07186(12) 0.0481(8) Uani 1 1 d . . .
H14D H 0.0376 0.2883 0.0447 0.072 Uiso 1 1 calc R . .
H14E H 0.0967 0.2392 0.0991 0.072 Uiso 1 1 calc R . .
H14F H 0.1715 0.2636 0.0510 0.072 Uiso 1 1 calc R . .
C913 C 0.5217(2) 0.6570(3) 0.03992(11) 0.0459(8) Uani 1 1 d . . .
H19G H 0.4798 0.5834 0.0389 0.069 Uiso 1 1 calc R . .
H19H H 0.5581 0.6544 0.0055 0.069 Uiso 1 1 calc R . .
H19I H 0.4675 0.7166 0.0414 0.069 Uiso 1 1 calc R . .
C411 C 0.2560(2) 0.4150(2) 0.14382(13) 0.0508(9) Uani 1 1 d . . .
H14G H 0.3170 0.3912 0.1215 0.076 Uiso 1 1 calc R . .
H14H H 0.2484 0.3640 0.1714 0.076 Uiso 1 1 calc R . .
H14I H 0.2761 0.4929 0.1644 0.076 Uiso 1 1 calc R . .
C213 C 0.2045(3) 0.8825(2) -0.10768(11) 0.0444(8) Uani 1 1 d . . .
H12D H 0.2617 0.8363 -0.1244 0.067 Uiso 1 1 calc R . .
H12E H 0.2112 0.9586 -0.1176 0.067 Uiso 1 1 calc R . .
H12F H 0.1265 0.8467 -0.1227 0.067 Uiso 1 1 calc R . .
C212 C 0.3507(2) 0.9334(2) -0.01933(13) 0.0446(8) Uani 1 1 d . . .
H12G H 0.3625 0.9394 0.0223 0.067 Uiso 1 1 calc R . .
H12H H 0.3677 1.0082 -0.0292 0.067 Uiso 1 1 calc R . .
H12I H 0.4024 0.8797 -0.0356 0.067 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ti2 N22 94.63(9) . . ?
N21 Ti2 O210 95.60(8) . . ?
N22 Ti2 O210 94.62(8) . . ?
N21 Ti2 O25 94.16(8) . . ?
N22 Ti2 O25 96.19(8) . . ?
O210 Ti2 O25 164.78(6) . . ?
N21 Ti2 O21 92.58(7) . . ?
N22 Ti2 O21 172.73(8) . . ?
O210 Ti2 O21 85.52(6) . . ?
O25 Ti2 O21 82.41(6) . . ?
N21 Ti2 O26 174.85(8) . . ?
N22 Ti2 O26 90.43(7) . . ?
O210 Ti2 O26 83.04(6) . . ?
O25 Ti2 O26 86.21(6) . . ?
O21 Ti2 O26 82.37(6) . . ?
C27 O26 Ti2 130.40(16) . . ?
C29 O210 Ti2 132.47(15) . . ?
C27 O27 C271 122.39(19) . . ?
C29 O29 C291 122.14(18) . . ?
C229 O21 Ti2 130.79(15) . . ?
C24 O25 Ti2 133.67(15) . . ?
C229 O22 C221 121.75(18) . . ?
C24 O24 C241 122.25(18) . . ?
C214 N22 C215 111.4(2) . . ?
C214 N22 Ti2 123.99(16) . . ?
C215 N22 Ti2 124.02(16) . . ?
N22 C215 H21A 109.5 . . ?
N22 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
N22 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C291 C292 H29A 109.5 . . ?
C291 C292 H29B 109.5 . . ?
H29A C292 H29B 109.5 . . ?
C291 C292 H29C 109.5 . . ?
H29A C292 H29C 109.5 . . ?
H29B C292 H29C 109.5 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
H22A C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
N22 C214 H21D 109.5 . . ?
N22 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
N22 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C271 C273 H27A 109.5 . . ?
C271 C273 H27B 109.5 . . ?
H27A C273 H27B 109.5 . . ?
C271 C273 H27C 109.5 . . ?
H27A C273 H27C 109.5 . . ?
H27B C273 H27C 109.5 . . ?
C216 N21 C217 110.5(2) . . ?
C216 N21 Ti2 124.23(16) . . ?
C217 N21 Ti2 124.93(17) . . ?
O210 C29 O29 119.8(2) . . ?
O210 C29 C28 125.7(2) . . ?
O29 C29 C28 114.5(2) . . ?
C29 C28 C27 121.8(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
O24 C241 C242 110.53(19) . . ?
O24 C241 C244 101.66(18) . . ?
C242 C241 C244 111.1(2) . . ?
O24 C241 C243 110.07(19) . . ?
C242 C241 C243 112.8(2) . . ?
C244 C241 C243 110.2(2) . . ?
O29 C291 C294 110.65(19) . . ?
O29 C291 C293 101.83(18) . . ?
C294 C291 C293 110.9(2) . . ?
O29 C291 C292 109.5(2) . . ?
C294 C291 C292 113.2(2) . . ?
C293 C291 C292 110.2(2) . . ?
O26 C27 O27 121.4(2) . . ?
O26 C27 C28 125.3(2) . . ?
O27 C27 C28 113.3(2) . . ?
O27 C271 C272 110.23(19) . . ?
O27 C271 C274 110.13(18) . . ?
C272 C271 C274 113.0(2) . . ?
O27 C271 C273 102.07(19) . . ?
C272 C271 C273 110.6(2) . . ?
C274 C271 C273 110.3(2) . . ?
C229 C239 C24 121.3(2) . . ?
C229 C239 H23 119.4 . . ?
C24 C239 H23 119.4 . . ?
O25 C24 O24 119.4(2) . . ?
O25 C24 C239 125.4(2) . . ?
O24 C24 C239 115.2(2) . . ?
C241 C244 H24A 109.5 . . ?
C241 C244 H24B 109.5 . . ?
H24A C244 H24B 109.5 . . ?
C241 C244 H24C 109.5 . . ?
H24A C244 H24C 109.5 . . ?
H24B C244 H24C 109.5 . . ?
O22 C221 C223 109.03(19) . . ?
O22 C221 C222 101.85(18) . . ?
C223 C221 C222 110.7(2) . . ?
O22 C221 C224 111.79(19) . . ?
C223 C221 C224 113.2(2) . . ?
C222 C221 C224 109.7(2) . . ?
C241 C243 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
H24D C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C291 C293 H29D 109.5 . . ?
C291 C293 H29E 109.5 . . ?
H29D C293 H29E 109.5 . . ?
C291 C293 H29F 109.5 . . ?
H29D C293 H29F 109.5 . . ?
H29E C293 H29F 109.5 . . ?
C271 C274 H27D 109.5 . . ?
C271 C274 H27E 109.5 . . ?
H27D C274 H27E 109.5 . . ?
C271 C274 H27F 109.5 . . ?
H27D C274 H27F 109.5 . . ?
H27E C274 H27F 109.5 . . ?
C241 C242 H24G 109.5 . . ?
C241 C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C241 C242 H24I 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C271 C272 H27G 109.5 . . ?
C271 C272 H27H 109.5 . . ?
H27G C272 H27H 109.5 . . ?
C271 C272 H27I 109.5 . . ?
H27G C272 H27I 109.5 . . ?
H27H C272 H27I 109.5 . . ?
N21 C216 H21G 109.5 . . ?
N21 C216 H21H 109.5 . . ?
H21G C216 H21H 109.5 . . ?
N21 C216 H21I 109.5 . . ?
H21G C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
C291 C294 H29G 109.5 . . ?
C291 C294 H29H 109.5 . . ?
H29G C294 H29H 109.5 . . ?
C291 C294 H29I 109.5 . . ?
H29G C294 H29I 109.5 . . ?
H29H C294 H29I 109.5 . . ?
N21 C217 H21J 109.5 . . ?
N21 C217 H21K 109.5 . . ?
H21J C217 H21K 109.5 . . ?
N21 C217 H21L 109.5 . . ?
H21J C217 H21L 109.5 . . ?
H21K C217 H21L 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
O21 C229 O22 119.8(2) . . ?
O21 C229 C239 126.1(2) . . ?
O22 C229 C239 114.1(2) . . ?
N1 Ti1 N2 95.15(8) . . ?
N1 Ti1 O1 95.65(7) . . ?
N2 Ti1 O1 94.39(7) . . ?
N1 Ti1 O6 95.30(7) . . ?
N2 Ti1 O6 95.79(7) . . ?
O1 Ti1 O6 164.30(7) . . ?
N1 Ti1 O10 90.85(7) . . ?
N2 Ti1 O10 173.91(7) . . ?
O1 Ti1 O10 86.06(6) . . ?
O6 Ti1 O10 82.57(6) . . ?
N1 Ti1 O5 173.34(8) . . ?
N2 Ti1 O5 91.41(7) . . ?
O1 Ti1 O5 82.67(6) . . ?
O6 Ti1 O5 85.16(6) . . ?
O10 Ti1 O5 82.62(6) . . ?
C7 O6 Ti1 132.16(15) . . ?
C9 O10 Ti1 128.99(15) . . ?
C7 O7 C71 121.77(18) . . ?
C9 O9 C91 121.95(18) . . ?
C4 O5 Ti1 130.15(15) . . ?
C2 O1 Ti1 133.80(15) . . ?
C2 O2 C21 122.02(18) . . ?
C4 O4 C41 122.66(18) . . ?
C11 N1 C12 110.16(19) . . ?
C11 N1 Ti1 124.81(15) . . ?
C12 N1 Ti1 124.33(16) . . ?
C23 N2 C22 110.95(19) . . ?
C23 N2 Ti1 124.50(16) . . ?
C22 N2 Ti1 124.10(15) . . ?
C91 C911 H19A 109.5 . . ?
C91 C911 H19B 109.5 . . ?
H19A C911 H19B 109.5 . . ?
C91 C911 H19C 109.5 . . ?
H19A C911 H19C 109.5 . . ?
H19B C911 H19C 109.5 . . ?
C71 C711 H17A 109.5 . . ?
C71 C711 H17B 109.5 . . ?
H17A C711 H17B 109.5 . . ?
C71 C711 H17C 109.5 . . ?
H17A C711 H17C 109.5 . . ?
H17B C711 H17C 109.5 . . ?
C41 C413 H14A 109.5 . . ?
C41 C413 H14B 109.5 . . ?
H14A C413 H14B 109.5 . . ?
C41 C413 H14C 109.5 . . ?
H14A C413 H14C 109.5 . . ?
H14B C413 H14C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H11D 109.5 . . ?
N1 C12 H11E 109.5 . . ?
H11D C12 H11E 109.5 . . ?
N1 C12 H11F 109.5 . . ?
H11D C12 H11F 109.5 . . ?
H11E C12 H11F 109.5 . . ?
O6 C7 O7 119.5(2) . . ?
O6 C7 C8 125.7(2) . . ?
O7 C7 C8 114.8(2) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H13 119.1 . . ?
C2 C3 H13 119.1 . . ?
O5 C4 O4 120.3(2) . . ?
O5 C4 C3 126.2(2) . . ?
O4 C4 C3 113.5(2) . . ?
O10 C9 O9 120.5(2) . . ?
O10 C9 C8 126.2(2) . . ?
O9 C9 C8 113.3(2) . . ?
C21 C211 H12A 109.5 . . ?
C21 C211 H12B 109.5 . . ?
H12A C211 H12B 109.5 . . ?
C21 C211 H12C 109.5 . . ?
H12A C211 H12C 109.5 . . ?
H12B C211 H12C 109.5 . . ?
O7 C71 C711 110.55(19) . . ?
O7 C71 C722 110.50(19) . . ?
C711 C71 C722 113.2(2) . . ?
O7 C71 C723 101.72(18) . . ?
C711 C71 C723 110.0(2) . . ?
C722 C71 C723 110.3(2) . . ?
O2 C21 C212 109.8(2) . . ?
O2 C21 C211 110.47(19) . . ?
C212 C21 C211 113.7(2) . . ?
O2 C21 C213 102.00(19) . . ?
C212 C21 C213 110.9(2) . . ?
C211 C21 C213 109.4(2) . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
O1 C2 O2 119.1(2) . . ?
O1 C2 C3 125.3(2) . . ?
O2 C2 C3 115.6(2) . . ?
C91 C912 H19D 109.5 . . ?
C91 C912 H19E 109.5 . . ?
H19D C912 H19E 109.5 . . ?
C91 C912 H19F 109.5 . . ?
H19D C912 H19F 109.5 . . ?
H19E C912 H19F 109.5 . . ?
N2 C23 H11G 109.5 . . ?
N2 C23 H11H 109.5 . . ?
H11G C23 H11H 109.5 . . ?
N2 C23 H11I 109.5 . . ?
H11G C23 H11I 109.5 . . ?
H11H C23 H11I 109.5 . . ?
O9 C91 C911 101.98(19) . . ?
O9 C91 C913 111.76(19) . . ?
C911 C91 C913 110.5(2) . . ?
O9 C91 C912 108.7(2) . . ?
C911 C91 C912 111.0(2) . . ?
C913 C91 C912 112.5(2) . . ?
C71 C722 H17D 109.5 . . ?
C71 C722 H17E 109.5 . . ?
H17D C722 H17E 109.5 . . ?
C71 C722 H17F 109.5 . . ?
H17D C722 H17F 109.5 . . ?
H17E C722 H17F 109.5 . . ?
O4 C41 C413 110.4(2) . . ?
O4 C41 C411 110.4(2) . . ?
C413 C41 C411 112.7(2) . . ?
O4 C41 C412 101.5(2) . . ?
C413 C41 C412 111.0(2) . . ?
C411 C41 C412 110.2(2) . . ?
N2 C22 H11J 109.5 . . ?
N2 C22 H11K 109.5 . . ?
H11J C22 H11K 109.5 . . ?
N2 C22 H11L 109.5 . . ?
H11J C22 H11L 109.5 . . ?
H11K C22 H11L 109.5 . . ?
C71 C723 H17G 109.5 . . ?
C71 C723 H17H 109.5 . . ?
H17G C723 H17H 109.5 . . ?
C71 C723 H17I 109.5 . . ?
H17G C723 H17I 109.5 . . ?
H17H C723 H17I 109.5 . . ?
C41 C412 H14D 109.5 . . ?
C41 C412 H14E 109.5 . . ?
H14D C412 H14E 109.5 . . ?
C41 C412 H14F 109.5 . . ?
H14D C412 H14F 109.5 . . ?
H14E C412 H14F 109.5 . . ?
C91 C913 H19G 109.5 . . ?
C91 C913 H19H 109.5 . . ?
H19G C913 H19H 109.5 . . ?
C91 C913 H19I 109.5 . . ?
H19G C913 H19I 109.5 . . ?
H19H C913 H19I 109.5 . . ?
C41 C411 H14G 109.5 . . ?
C41 C411 H14H 109.5 . . ?
H14G C411 H14H 109.5 . . ?
C41 C411 H14I 109.5 . . ?
H14G C411 H14I 109.5 . . ?
H14H C411 H14I 109.5 . . ?
C21 C213 H12D 109.5 . . ?
C21 C213 H12E 109.5 . . ?
H12D C213 H12E 109.5 . . ?
C21 C213 H12F 109.5 . . ?
H12D C213 H12F 109.5 . . ?
H12E C213 H12F 109.5 . . ?
C21 C212 H12G 109.5 . . ?
C21 C212 H12H 109.5 . . ?
H12G C212 H12H 109.5 . . ?
C21 C212 H12I 109.5 . . ?
H12G C212 H12I 109.5 . . ?
H12H C212 H12I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti2 N21 1.906(2) . ?
Ti2 N22 1.9122(19) . ?
Ti2 O210 1.9949(16) . ?
Ti2 O25 2.0031(17) . ?
Ti2 O21 2.0977(16) . ?
Ti2 O26 2.1001(16) . ?
O26 C27 1.251(3) . ?
O210 C29 1.272(3) . ?
O27 C27 1.342(3) . ?
O27 C271 1.473(3) . ?
O29 C29 1.341(3) . ?
O29 C291 1.473(3) . ?
O21 C229 1.263(3) . ?
O25 C24 1.277(3) . ?
O22 C229 1.349(3) . ?
O22 C221 1.477(3) . ?
O24 C24 1.341(3) . ?
O24 C241 1.478(3) . ?
N22 C214 1.448(3) . ?
N22 C215 1.455(3) . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C292 C291 1.520(3) . ?
C292 H29A 0.9800 . ?
C292 H29B 0.9800 . ?
C292 H29C 0.9800 . ?
C223 C221 1.513(3) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C222 C221 1.517(3) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
C273 C271 1.518(3) . ?
C273 H27A 0.9800 . ?
C273 H27B 0.9800 . ?
C273 H27C 0.9800 . ?
N21 C216 1.460(3) . ?
N21 C217 1.461(3) . ?
C29 C28 1.383(3) . ?
C28 C27 1.399(3) . ?
C28 H28 0.9500 . ?
C241 C242 1.507(3) . ?
C241 C244 1.514(3) . ?
C241 C243 1.515(3) . ?
C291 C294 1.511(3) . ?
C291 C293 1.517(3) . ?
C271 C272 1.515(3) . ?
C271 C274 1.518(3) . ?
C239 C229 1.386(3) . ?
C239 C24 1.387(3) . ?
C239 H23 0.9500 . ?
C244 H24A 0.9800 . ?
C244 H24B 0.9800 . ?
C244 H24C 0.9800 . ?
C221 C224 1.519(3) . ?
C243 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C293 H29D 0.9800 . ?
C293 H29E 0.9800 . ?
C293 H29F 0.9800 . ?
C274 H27D 0.9800 . ?
C274 H27E 0.9800 . ?
C274 H27F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C272 H27G 0.9800 . ?
C272 H27H 0.9800 . ?
C272 H27I 0.9800 . ?
C216 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
C294 H29G 0.9800 . ?
C294 H29H 0.9800 . ?
C294 H29I 0.9800 . ?
C217 H21J 0.9800 . ?
C217 H21K 0.9800 . ?
C217 H21L 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
Ti1 N1 1.9037(19) . ?
Ti1 N2 1.9066(19) . ?
Ti1 O1 1.9936(15) . ?
Ti1 O6 2.0054(15) . ?
Ti1 O10 2.0981(16) . ?
Ti1 O5 2.1093(16) . ?
O6 C7 1.277(3) . ?
O10 C9 1.256(3) . ?
O7 C7 1.341(3) . ?
O7 C71 1.477(3) . ?
O9 C9 1.351(3) . ?
O9 C91 1.471(3) . ?
O5 C4 1.257(3) . ?
O1 C2 1.272(3) . ?
O2 C2 1.344(3) . ?
O2 C21 1.476(3) . ?
O4 C4 1.351(3) . ?
O4 C41 1.471(3) . ?
N1 C11 1.457(3) . ?
N1 C12 1.462(3) . ?
N2 C23 1.454(3) . ?
N2 C22 1.455(3) . ?
C911 C91 1.512(3) . ?
C911 H19A 0.9800 . ?
C911 H19B 0.9800 . ?
C911 H19C 0.9800 . ?
C711 C71 1.514(3) . ?
C711 H17A 0.9800 . ?
C711 H17B 0.9800 . ?
C711 H17C 0.9800 . ?
C413 C41 1.507(4) . ?
C413 H14A 0.9800 . ?
C413 H14B 0.9800 . ?
C413 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H11D 0.9800 . ?
C12 H11E 0.9800 . ?
C12 H11F 0.9800 . ?
C7 C8 1.381(3) . ?
C3 C4 1.382(3) . ?
C3 C2 1.390(3) . ?
C3 H13 0.9500 . ?
C9 C8 1.396(3) . ?
C211 C21 1.513(3) . ?
C211 H12A 0.9800 . ?
C211 H12B 0.9800 . ?
C211 H12C 0.9800 . ?
C71 C722 1.515(3) . ?
C71 C723 1.521(3) . ?
C21 C212 1.512(3) . ?
C21 C213 1.513(3) . ?
C8 H8A 0.9500 . ?
C912 C91 1.521(3) . ?
C912 H19D 0.9800 . ?
C912 H19E 0.9800 . ?
C912 H19F 0.9800 . ?
C23 H11G 0.9800 . ?
C23 H11H 0.9800 . ?
C23 H11I 0.9800 . ?
C91 C913 1.520(3) . ?
C722 H17D 0.9800 . ?
C722 H17E 0.9800 . ?
C722 H17F 0.9800 . ?
C41 C411 1.518(3) . ?
C41 C412 1.520(3) . ?
C22 H11J 0.9800 . ?
C22 H11K 0.9800 . ?
C22 H11L 0.9800 . ?
C723 H17G 0.9800 . ?
C723 H17H 0.9800 . ?
C723 H17I 0.9800 . ?
C412 H14D 0.9800 . ?
C412 H14E 0.9800 . ?
C412 H14F 0.9800 . ?
C913 H19G 0.9800 . ?
C913 H19H 0.9800 . ?
C913 H19I 0.9800 . ?
C411 H14G 0.9800 . ?
C411 H14H 0.9800 . ?
C411 H14I 0.9800 . ?
C213 H12D 0.9800 . ?
C213 H12E 0.9800 . ?
C213 H12F 0.9800 . ?
C212 H12G 0.9800 . ?
C212 H12H 0.9800 . ?
C212 H12I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
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_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 Ti2 O26 C27 65.7(9) . . . . ?
N22 Ti2 O26 C27 -103.84(19) . . . . ?
O210 Ti2 O26 C27 -9.23(18) . . . . ?
O25 Ti2 O26 C27 159.98(19) . . . . ?
O21 Ti2 O26 C27 77.15(19) . . . . ?
N21 Ti2 O210 C29 -162.77(19) . . . . ?
N22 Ti2 O210 C29 102.1(2) . . . . ?
O25 Ti2 O210 C29 -33.1(4) . . . . ?
O21 Ti2 O210 C29 -70.60(19) . . . . ?
O26 Ti2 O210 C29 12.24(19) . . . . ?
N21 Ti2 O21 C229 -97.5(2) . . . . ?
N22 Ti2 O21 C229 75.7(7) . . . . ?
O210 Ti2 O21 C229 167.1(2) . . . . ?
O25 Ti2 O21 C229 -3.7(2) . . . . ?
O26 Ti2 O21 C229 83.5(2) . . . . ?
N21 Ti2 O25 C24 98.2(2) . . . . ?
N22 Ti2 O25 C24 -166.7(2) . . . . ?
O210 Ti2 O25 C24 -31.6(4) . . . . ?
O21 Ti2 O25 C24 6.1(2) . . . . ?
O26 Ti2 O25 C24 -76.7(2) . . . . ?
N21 Ti2 N22 C214 46.0(2) . . . . ?
O210 Ti2 N22 C214 142.0(2) . . . . ?
O25 Ti2 N22 C214 -48.7(2) . . . . ?
O21 Ti2 N22 C214 -127.2(6) . . . . ?
O26 Ti2 N22 C214 -134.9(2) . . . . ?
N21 Ti2 N22 C215 -143.8(2) . . . . ?
O210 Ti2 N22 C215 -47.7(2) . . . . ?
O25 Ti2 N22 C215 121.5(2) . . . . ?
O21 Ti2 N22 C215 43.1(7) . . . . ?
O26 Ti2 N22 C215 35.3(2) . . . . ?
N22 Ti2 N21 C216 45.8(2) . . . . ?
O210 Ti2 N21 C216 -49.3(2) . . . . ?
O25 Ti2 N21 C216 142.4(2) . . . . ?
O21 Ti2 N21 C216 -135.0(2) . . . . ?
O26 Ti2 N21 C216 -123.7(8) . . . . ?
N22 Ti2 N21 C217 -141.3(2) . . . . ?
O210 Ti2 N21 C217 123.6(2) . . . . ?
O25 Ti2 N21 C217 -44.7(2) . . . . ?
O21 Ti2 N21 C217 37.8(2) . . . . ?
O26 Ti2 N21 C217 49.2(10) . . . . ?
Ti2 O210 C29 O29 170.20(13) . . . . ?
Ti2 O210 C29 C28 -10.2(3) . . . . ?
C291 O29 C29 O210 13.9(3) . . . . ?
C291 O29 C29 C28 -165.75(19) . . . . ?
O210 C29 C28 C27 -0.5(4) . . . . ?
O29 C29 C28 C27 179.07(19) . . . . ?
C24 O24 C241 C242 -64.5(3) . . . . ?
C24 O24 C241 C244 177.5(2) . . . . ?
C24 O24 C241 C243 60.7(3) . . . . ?
C29 O29 C291 C294 -68.2(3) . . . . ?
C29 O29 C291 C293 173.94(19) . . . . ?
C29 O29 C291 C292 57.3(3) . . . . ?
Ti2 O26 C27 O27 -176.80(13) . . . . ?
Ti2 O26 C27 C28 4.1(3) . . . . ?
C271 O27 C27 O26 1.3(3) . . . . ?
C271 O27 C27 C28 -179.53(18) . . . . ?
C29 C28 C27 O26 3.3(3) . . . . ?
C29 C28 C27 O27 -175.9(2) . . . . ?
C27 O27 C271 C272 62.2(3) . . . . ?
C27 O27 C271 C274 -63.2(3) . . . . ?
C27 O27 C271 C273 179.64(19) . . . . ?
Ti2 O25 C24 O24 174.27(14) . . . . ?
Ti2 O25 C24 C239 -6.5(4) . . . . ?
C241 O24 C24 O25 1.6(3) . . . . ?
C241 O24 C24 C239 -177.7(2) . . . . ?
C229 C239 C24 O25 1.8(4) . . . . ?
C229 C239 C24 O24 -178.9(2) . . . . ?
C229 O22 C221 C223 60.8(3) . . . . ?
C229 O22 C221 C222 177.8(2) . . . . ?
C229 O22 C221 C224 -65.2(3) . . . . ?
Ti2 O21 C229 O22 179.58(14) . . . . ?
Ti2 O21 C229 C239 1.6(4) . . . . ?
C221 O22 C229 O21 15.6(3) . . . . ?
C221 O22 C229 C239 -166.2(2) . . . . ?
C24 C239 C229 O21 0.5(4) . . . . ?
C24 C239 C229 O22 -177.6(2) . . . . ?
N1 Ti1 O6 C7 -107.0(2) . . . . ?
N2 Ti1 O6 C7 157.2(2) . . . . ?
O1 Ti1 O6 C7 27.1(4) . . . . ?
O10 Ti1 O6 C7 -16.88(19) . . . . ?
O5 Ti1 O6 C7 66.3(2) . . . . ?
N1 Ti1 O10 C9 113.81(19) . . . . ?
N2 Ti1 O10 C9 -56.2(8) . . . . ?
O1 Ti1 O10 C9 -150.58(19) . . . . ?
O6 Ti1 O10 C9 18.57(19) . . . . ?
O5 Ti1 O10 C9 -67.48(19) . . . . ?
N1 Ti1 O5 C4 -71.0(7) . . . . ?
N2 Ti1 O5 C4 98.95(19) . . . . ?
O1 Ti1 O5 C4 4.71(19) . . . . ?
O6 Ti1 O5 C4 -165.36(19) . . . . ?
O10 Ti1 O5 C4 -82.24(19) . . . . ?
N1 Ti1 O1 C2 169.3(2) . . . . ?
N2 Ti1 O1 C2 -95.1(2) . . . . ?
O6 Ti1 O1 C2 35.2(3) . . . . ?
O10 Ti1 O1 C2 78.8(2) . . . . ?
O5 Ti1 O1 C2 -4.26(19) . . . . ?
N2 Ti1 N1 C11 -44.75(19) . . . . ?
O1 Ti1 N1 C11 50.18(19) . . . . ?
O6 Ti1 N1 C11 -141.07(18) . . . . ?
O10 Ti1 N1 C11 136.30(19) . . . . ?
O5 Ti1 N1 C11 125.2(6) . . . . ?
N2 Ti1 N1 C12 145.79(19) . . . . ?
O1 Ti1 N1 C12 -119.27(19) . . . . ?
O6 Ti1 N1 C12 49.47(19) . . . . ?
O10 Ti1 N1 C12 -33.15(19) . . . . ?
O5 Ti1 N1 C12 -44.2(7) . . . . ?
N1 Ti1 N2 C23 144.75(18) . . . . ?
O1 Ti1 N2 C23 48.66(18) . . . . ?
O6 Ti1 N2 C23 -119.37(18) . . . . ?
O10 Ti1 N2 C23 -45.3(8) . . . . ?
O5 Ti1 N2 C23 -34.09(18) . . . . ?
N1 Ti1 N2 C22 -43.61(19) . . . . ?
O1 Ti1 N2 C22 -139.70(18) . . . . ?
O6 Ti1 N2 C22 52.27(19) . . . . ?
O10 Ti1 N2 C22 126.4(7) . . . . ?
O5 Ti1 N2 C22 137.55(18) . . . . ?
Ti1 O6 C7 O7 -169.79(13) . . . . ?
Ti1 O6 C7 C8 11.4(4) . . . . ?
C71 O7 C7 O6 3.3(3) . . . . ?
C71 O7 C7 C8 -177.7(2) . . . . ?
Ti1 O5 C4 O4 177.56(13) . . . . ?
Ti1 O5 C4 C3 -3.7(3) . . . . ?
C41 O4 C4 O5 2.9(3) . . . . ?
C41 O4 C4 C3 -175.9(2) . . . . ?
C2 C3 C4 O5 0.0(4) . . . . ?
C2 C3 C4 O4 178.8(2) . . . . ?
Ti1 O10 C9 O9 165.36(14) . . . . ?
Ti1 O10 C9 C8 -15.4(3) . . . . ?
C91 O9 C9 O10 7.1(3) . . . . ?
C91 O9 C9 C8 -172.29(19) . . . . ?
C7 O7 C71 C711 61.6(3) . . . . ?
C7 O7 C71 C722 -64.5(3) . . . . ?
C7 O7 C71 C723 178.4(2) . . . . ?
C2 O2 C21 C212 65.2(3) . . . . ?
C2 O2 C21 C211 -60.9(3) . . . . ?
C2 O2 C21 C213 -177.1(2) . . . . ?
O6 C7 C8 C9 1.1(4) . . . . ?
O7 C7 C8 C9 -177.7(2) . . . . ?
O10 C9 C8 C7 1.5(4) . . . . ?
O9 C9 C8 C7 -179.2(2) . . . . ?
Ti1 O1 C2 O2 -178.84(13) . . . . ?
Ti1 O1 C2 C3 2.7(3) . . . . ?
C21 O2 C2 O1 -0.1(3) . . . . ?
C21 O2 C2 C3 178.5(2) . . . . ?
C4 C3 C2 O1 0.7(4) . . . . ?
C4 C3 C2 O2 -177.8(2) . . . . ?
C9 O9 C91 C911 -176.4(2) . . . . ?
C9 O9 C91 C913 -58.3(3) . . . . ?
C9 O9 C91 C912 66.4(3) . . . . ?
C4 O4 C41 C413 60.9(3) . . . . ?
C4 O4 C41 C411 -64.4(3) . . . . ?
C4 O4 C41 C412 178.7(2) . . . . ?
loop_
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1 PubChem 139152591
