#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/03/4340305.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_4340305
loop_
_publ_author_name
'Hong, Keunil'
'Bak, Woojeong'
'Chun, Hyungphil'
_publ_section_title
;
 Robust Molecular Crystals of Titanium(IV)-oxo-Carboxylate Clusters
 Showing Water Stability and CO2 Sorption Capability.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7288
_journal_page_last               7293
_journal_paper_doi               10.1021/ic500629y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '[Ti6O6(2-bpyc)6(OiPr)6]'
_chemical_formula_sum            'C96 H96 O24 Ti6'
_chemical_formula_weight         1921.13
_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                96.18(3)
_cell_angle_beta                 110.66(3)
_cell_angle_gamma                92.05(3)
_cell_formula_units_Z            1
_cell_length_a                   12.152(2)
_cell_length_b                   13.180(3)
_cell_length_c                   15.218(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2260.2(9)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.65999
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33759
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.075(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         16944
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0463
_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)+(0.1013P)²+0.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                14691
_reflns_number_total             16944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500629y_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340303--4340306.cif.
;
_cod_original_cell_volume        2260.2(8)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340305
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
Ti1 Ti 0.395380(17) 0.486913(14) 0.101401(12) 0.01747(6) Uani 1 1 d . . .
Ti2 Ti 0.337243(17) 0.520280(14) -0.134022(12) 0.01804(6) Uani 1 1 d . . .
Ti3 Ti 0.506344(18) 0.324438(14) -0.037475(13) 0.01813(6) Uani 1 1 d . . .
O1 O 0.34172(8) 0.60601(6) 0.17178(6) 0.02302(16) Uani 1 1 d . . .
O2 O 0.42400(9) 0.74311(7) 0.13596(6) 0.02463(17) Uani 1 1 d . . .
O3 O 0.46950(8) 0.45941(7) 0.24174(5) 0.02154(15) Uani 1 1 d . . .
O4 O 0.66265(8) 0.46377(7) 0.26593(6) 0.02283(16) Uani 1 1 d . . .
O5 O 0.62748(8) 0.23418(6) 0.04015(6) 0.02307(16) Uani 1 1 d . . .
O6 O 0.74849(8) 0.34442(7) 0.16026(6) 0.02336(16) Uani 1 1 d . . .
O7 O 0.26771(8) 0.40452(6) 0.07859(6) 0.02180(15) Uani 1 1 d . . .
O8 O 0.20327(8) 0.44361(7) -0.16951(6) 0.02372(16) Uani 1 1 d . D .
O9 O 0.38879(8) 0.22833(7) -0.07779(7) 0.02617(17) Uani 1 1 d . . .
O10 O 0.35220(7) 0.55814(6) -0.00456(5) 0.01873(14) Uani 1 1 d . . .
O11 O 0.44499(7) 0.42031(6) -0.12544(5) 0.01916(14) Uani 1 1 d . . .
O12 O 0.49498(7) 0.38881(6) 0.07432(5) 0.01879(14) Uani 1 1 d . . .
C1 C 0.36648(11) 0.70107(9) 0.17845(8) 0.0224(2) Uani 1 1 d . . .
C2 C 0.31880(11) 0.76770(9) 0.24084(8) 0.0245(2) Uani 1 1 d . . .
C3 C 0.19671(14) 0.75968(12) 0.21680(12) 0.0357(3) Uani 1 1 d . . .
H3 H 0.1490 0.7130 0.1638 0.043 Uiso 1 1 calc R . .
C4 C 0.14383(15) 0.81919(13) 0.26948(14) 0.0424(4) Uani 1 1 d . . .
H4 H 0.0605 0.8148 0.2518 0.051 Uiso 1 1 calc R . .
C5 C 0.21476(15) 0.88519(12) 0.34828(12) 0.0388(3) Uani 1 1 d . . .
H5 H 0.1798 0.9255 0.3854 0.047 Uiso 1 1 calc R . .
C6 C 0.33611(14) 0.89248(11) 0.37299(10) 0.0327(3) Uani 1 1 d . . .
H6 H 0.3833 0.9373 0.4276 0.039 Uiso 1 1 calc R . .
C7 C 0.39150(12) 0.83526(9) 0.31930(8) 0.0252(2) Uani 1 1 d . . .
C8 C 0.52223(12) 0.84564(10) 0.35026(8) 0.0267(2) Uani 1 1 d . . .
C9 C 0.58749(13) 0.75979(12) 0.35229(11) 0.0345(3) Uani 1 1 d . . .
H9 H 0.5479 0.6933 0.3311 0.041 Uiso 1 1 calc R . .
C10 C 0.71051(16) 0.77183(16) 0.38539(16) 0.0504(5) Uani 1 1 d . . .
H10 H 0.7543 0.7135 0.3858 0.060 Uiso 1 1 calc R . .
C11 C 0.76915(16) 0.86820(18) 0.41756(15) 0.0535(5) Uani 1 1 d . . .
H11 H 0.8529 0.8758 0.4417 0.064 Uiso 1 1 calc R . .
C12 C 0.70519(16) 0.95371(15) 0.41443(12) 0.0451(4) Uani 1 1 d . . .
H12 H 0.7452 1.0200 0.4353 0.054 Uiso 1 1 calc R . .
C13 C 0.58279(14) 0.94249(12) 0.38092(10) 0.0350(3) Uani 1 1 d . . .
H13 H 0.5397 1.0015 0.3788 0.042 Uiso 1 1 calc R . .
C14 C 0.57582(10) 0.45348(8) 0.29250(7) 0.02053(19) Uani 1 1 d . . .
C15 C 0.60395(10) 0.43801(9) 0.39411(7) 0.02170(19) Uani 1 1 d . . .
C16 C 0.67910(13) 0.51400(11) 0.46169(9) 0.0305(3) Uani 1 1 d . . .
H16 H 0.7142 0.5681 0.4416 0.037 Uiso 1 1 calc R . .
C17 C 0.70356(15) 0.51212(14) 0.55761(9) 0.0401(3) Uani 1 1 d . . .
H17 H 0.7531 0.5656 0.6027 0.048 Uiso 1 1 calc R . .
C18 C 0.65560(15) 0.43234(16) 0.58690(10) 0.0440(4) Uani 1 1 d . . .
H18 H 0.6713 0.4304 0.6524 0.053 Uiso 1 1 calc R . .
C19 C 0.58466(14) 0.35524(15) 0.52085(12) 0.0420(4) Uani 1 1 d . . .
H19 H 0.5538 0.2996 0.5423 0.050 Uiso 1 1 calc R . .
C20 C 0.55589(12) 0.35553(11) 0.42271(10) 0.0298(3) Uani 1 1 d . A .
C21 C 0.48309(14) 0.26792(12) 0.35642(14) 0.0438(4) Uani 1 1 d . . .
C22A C 0.4978(4) 0.2285(4) 0.2812(4) 0.0327(8) Uani 0.648(10) 1 d PU A 1
H22A H 0.5578 0.2592 0.2639 0.039 Uiso 0.648(10) 1 calc PR A 1
C23A C 0.4311(3) 0.1438(2) 0.2244(3) 0.0391(8) Uani 0.648(10) 1 d PU A 1
H23A H 0.4443 0.1174 0.1686 0.047 Uiso 0.648(10) 1 calc PR A 1
C24A C 0.3434(6) 0.0967(4) 0.2493(5) 0.0463(13) Uani 0.648(10) 1 d PU A 1
H24A H 0.2967 0.0378 0.2108 0.056 Uiso 0.648(10) 1 calc PR A 1
C25A C 0.3254(3) 0.1362(3) 0.3300(4) 0.0453(10) Uani 0.648(10) 1 d PU A 1
H25A H 0.2663 0.1040 0.3473 0.054 Uiso 0.648(10) 1 calc PR A 1
C26A C 0.3924(3) 0.2227(3) 0.3867(3) 0.0342(7) Uani 0.648(10) 1 d PU A 1
H26A H 0.3800 0.2511 0.4422 0.041 Uiso 0.648(10) 1 calc PR A 1
C22B C 0.5218(8) 0.2345(6) 0.2637(7) 0.0345(16) Uani 0.352(10) 1 d PU A 2
H22B H 0.5854 0.2732 0.2574 0.041 Uiso 0.352(10) 1 calc PR A 2
C23B C 0.4619(8) 0.1478(4) 0.1910(7) 0.052(2) Uani 0.352(10) 1 d PU A 2
H23B H 0.4854 0.1306 0.1383 0.062 Uiso 0.352(10) 1 calc PR A 2
C24B C 0.3700(8) 0.0921(5) 0.2022(9) 0.067(3) Uani 0.352(10) 1 d PU A 2
H24B H 0.3299 0.0348 0.1571 0.080 Uiso 0.352(10) 1 calc PR A 2
C25B C 0.3368(11) 0.1193(7) 0.2778(12) 0.060(4) Uani 0.352(10) 1 d PU A 2
H25B H 0.2725 0.0813 0.2837 0.072 Uiso 0.352(10) 1 calc PR A 2
C26B C 0.3946(6) 0.2009(6) 0.3461(8) 0.0488(19) Uani 0.352(10) 1 d PU A 2
H26B H 0.3643 0.2106 0.3958 0.059 Uiso 0.352(10) 1 calc PR A 2
C27 C 0.72351(11) 0.25952(9) 0.10868(8) 0.02201(19) Uani 1 1 d . . .
C28 C 0.81412(11) 0.18204(9) 0.12406(9) 0.0242(2) Uani 1 1 d . . .
C29 C 0.81262(12) 0.12010(10) 0.04325(10) 0.0287(2) Uani 1 1 d . . .
H29 H 0.7536 0.1261 -0.0163 0.034 Uiso 1 1 calc R . .
C30 C 0.89660(14) 0.04966(12) 0.04898(12) 0.0358(3) Uani 1 1 d . . .
H30 H 0.8945 0.0072 -0.0062 0.043 Uiso 1 1 calc R . .
C31 C 0.98341(14) 0.04183(13) 0.13568(13) 0.0384(3) Uani 1 1 d . . .
H31 H 1.0421 -0.0050 0.1398 0.046 Uiso 1 1 calc R . .
C32 C 0.98462(13) 0.10238(12) 0.21642(11) 0.0338(3) Uani 1 1 d . . .
H32 H 1.0441 0.0959 0.2756 0.041 Uiso 1 1 calc R . .
C33 C 0.90016(11) 0.17284(10) 0.21271(9) 0.0265(2) Uani 1 1 d . . .
C34 C 0.90025(13) 0.22710(12) 0.30321(10) 0.0324(3) Uani 1 1 d . . .
C35 C 0.99118(19) 0.2985(2) 0.35898(15) 0.0615(6) Uani 1 1 d . . .
H35 H 1.0543 0.3154 0.3387 0.074 Uiso 1 1 calc R . .
C36 C 0.9896(2) 0.3456(3) 0.44512(18) 0.0871(10) Uani 1 1 d . . .
H36 H 1.0518 0.3947 0.4833 0.105 Uiso 1 1 calc R . .
C37 C 0.8990(2) 0.3216(2) 0.47509(13) 0.0733(8) Uani 1 1 d . . .
H37 H 0.8976 0.3553 0.5330 0.088 Uiso 1 1 calc R . .
C38 C 0.8098(2) 0.24834(18) 0.42109(13) 0.0549(5) Uani 1 1 d . . .
H38 H 0.7486 0.2299 0.4430 0.066 Uiso 1 1 calc R . .
C39 C 0.80968(17) 0.20181(13) 0.33487(12) 0.0407(3) Uani 1 1 d . . .
H39 H 0.7475 0.1524 0.2972 0.049 Uiso 1 1 calc R . .
C40A C 0.2215(2) 0.31359(15) 0.10101(15) 0.0279(3) Uani 0.70 1 d P B 1
H40A H 0.2797 0.2604 0.1088 0.033 Uiso 0.70 1 calc PR B 1
C40B C 0.1691(4) 0.3418(4) 0.0820(3) 0.0268(7) Uani 0.30 1 d P B 2
H40B H 0.0927 0.3727 0.0526 0.032 Uiso 0.30 1 calc PR B 2
C41 C 0.19886(16) 0.33831(16) 0.19186(12) 0.0451(4) Uani 1 1 d . . .
H41A H 0.2732 0.3630 0.2433 0.068 Uiso 1 1 calc R B 1
H41B H 0.1656 0.2765 0.2069 0.068 Uiso 1 1 calc R B 1
H41C H 0.1430 0.3914 0.1844 0.068 Uiso 1 1 calc R B 1
C42A C 0.1069(2) 0.27434(19) 0.02054(19) 0.0412(5) Uani 0.70 1 d P B 1
H42A H 0.1225 0.2582 -0.0381 0.062 Uiso 0.70 1 calc PR B 1
H42B H 0.0505 0.3271 0.0123 0.062 Uiso 0.70 1 calc PR B 1
H42C H 0.0738 0.2125 0.0356 0.062 Uiso 0.70 1 calc PR B 1
C42B C 0.1684(6) 0.2366(4) 0.0331(4) 0.0368(10) Uani 0.30 1 d P B 2
H42D H 0.1509 0.2397 -0.0345 0.055 Uiso 0.30 1 calc PR B 2
H42E H 0.1079 0.1911 0.0411 0.055 Uiso 0.30 1 calc PR B 2
H42F H 0.2459 0.2102 0.0609 0.055 Uiso 0.30 1 calc PR B 2
C43 C 0.08427(13) 0.42500(13) -0.17716(11) 0.0349(3) Uani 1 1 d . . .
H43 H 0.0780 0.3563 -0.1564 0.042 Uiso 1 1 calc R C 1
C44 C 0.05527(14) 0.50130(13) -0.10872(12) 0.0366(3) Uani 1 1 d . D .
H44A H -0.0269 0.4873 -0.1146 0.055 Uiso 1 1 calc R . .
H44B H 0.0664 0.5707 -0.1233 0.055 Uiso 1 1 calc R . .
H44C H 0.1075 0.4954 -0.0439 0.055 Uiso 1 1 calc R . .
C45A C 0.0068(5) 0.4164(4) -0.2771(4) 0.0513(10) Uani 0.70 1 d P D 1
H45A H 0.0337 0.3646 -0.3144 0.077 Uiso 0.70 1 calc PR D 1
H45B H 0.0092 0.4826 -0.3004 0.077 Uiso 0.70 1 calc PR D 1
H45C H -0.0742 0.3964 -0.2831 0.077 Uiso 0.70 1 calc PR D 1
C45B C 0.0121(9) 0.4590(9) -0.2826(7) 0.053(2) Uani 0.30 1 d P D 2
H45D H 0.0272 0.4129 -0.3314 0.079 Uiso 0.30 1 calc PR D 2
H45E H 0.0391 0.5294 -0.2847 0.079 Uiso 0.30 1 calc PR D 2
H45F H -0.0726 0.4549 -0.2943 0.079 Uiso 0.30 1 calc PR D 2
C46A C 0.34308(18) 0.14121(14) -0.15116(13) 0.0319(4) Uani 0.75 1 d P E 1
H46A H 0.3732 0.1510 -0.2032 0.038 Uiso 0.75 1 calc PR E 1
C46B C 0.3102(6) 0.1374(4) -0.1086(4) 0.0395(15) Uani 0.25 1 d P E 2
H46B H 0.2797 0.1288 -0.0565 0.047 Uiso 0.25 1 calc PR E 2
C47 C 0.21096(17) 0.14272(19) -0.19001(14) 0.0567(5) Uani 1 1 d . . .
H47A H 0.1897 0.2073 -0.2157 0.085 Uiso 1 1 calc R E 1
H47B H 0.1801 0.1365 -0.1392 0.085 Uiso 1 1 calc R E 1
H47C H 0.1770 0.0853 -0.2404 0.085 Uiso 1 1 calc R E 1
C48 C 0.3900(2) 0.04865(14) -0.1102(2) 0.0651(6) Uani 1 1 d . . .
H48A H 0.4764 0.0558 -0.0878 0.098 Uiso 1 1 calc R E 1
H48B H 0.3604 -0.0111 -0.1586 0.098 Uiso 1 1 calc R E 1
H48C H 0.3646 0.0397 -0.0570 0.098 Uiso 1 1 calc R E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0025 0.0014 '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'
O O 0.0091 0.0052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2564 0.3888 '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
O7 Ti1 O10 102.43(5) . .
O7 Ti1 O12 99.01(4) . .
O10 Ti1 O12 103.21(4) . .
O7 Ti1 O1 94.93(5) . .
O10 Ti1 O1 88.05(4) . .
O12 Ti1 O1 159.67(4) . .
O7 Ti1 O3 93.34(5) . .
O10 Ti1 O3 159.70(4) . .
O12 Ti1 O3 86.60(4) . .
O1 Ti1 O3 77.83(4) . .
O7 Ti1 O11 176.54(4) . 2_665
O10 Ti1 O11 77.92(4) . 2_665
O12 Ti1 O11 77.59(4) . 2_665
O1 Ti1 O11 88.52(4) . 2_665
O3 Ti1 O11 87.11(5) . 2_665
O7 Ti1 Ti3 143.78(3) . 2_665
O10 Ti1 Ti3 42.40(3) . 2_665
O12 Ti1 Ti3 98.28(3) . 2_665
O1 Ti1 Ti3 78.52(3) . 2_665
O3 Ti1 Ti3 119.27(4) . 2_665
O11 Ti1 Ti3 37.38(3) 2_665 2_665
O7 Ti1 Ti2 140.75(3) . 2_665
O10 Ti1 Ti2 98.18(4) . 2_665
O12 Ti1 Ti2 43.37(3) . 2_665
O1 Ti1 Ti2 118.97(4) . 2_665
O3 Ti1 Ti2 76.62(4) . 2_665
O11 Ti1 Ti2 36.12(3) 2_665 2_665
Ti3 Ti1 Ti2 67.95(3) 2_665 2_665
O8 Ti2 O11 101.14(4) . .
O8 Ti2 O10 97.10(5) . .
O11 Ti2 O10 103.22(5) . .
O8 Ti2 O4 97.62(5) . 2_665
O11 Ti2 O4 88.62(5) . 2_665
O10 Ti2 O4 158.93(4) . 2_665
O8 Ti2 O6 92.97(5) . 2_665
O11 Ti2 O6 162.20(4) . 2_665
O10 Ti2 O6 85.54(4) . 2_665
O4 Ti2 O6 78.71(4) 2_665 2_665
O8 Ti2 O12 173.57(4) . 2_665
O11 Ti2 O12 77.95(4) . 2_665
O10 Ti2 O12 77.02(5) . 2_665
O4 Ti2 O12 88.74(5) 2_665 2_665
O6 Ti2 O12 89.21(4) 2_665 2_665
O8 Ti2 Ti3 138.68(4) . 2_665
O11 Ti2 Ti3 98.14(4) . 2_665
O10 Ti2 Ti3 42.65(3) . 2_665
O4 Ti2 Ti3 119.14(3) 2_665 2_665
O6 Ti2 Ti3 77.67(4) 2_665 2_665
O12 Ti2 Ti3 36.21(3) 2_665 2_665
O8 Ti2 Ti1 143.19(3) . 2_665
O11 Ti2 Ti1 42.61(3) . 2_665
O10 Ti2 Ti1 98.00(4) . 2_665
O4 Ti2 Ti1 78.82(4) 2_665 2_665
O6 Ti2 Ti1 121.51(4) 2_665 2_665
O12 Ti2 Ti1 37.27(3) 2_665 2_665
Ti3 Ti2 Ti1 67.96(3) 2_665 2_665
O9 Ti3 O12 103.48(5) . .
O9 Ti3 O11 100.56(5) . .
O12 Ti3 O11 102.90(4) . .
O9 Ti3 O5 95.07(5) . .
O12 Ti3 O5 89.54(4) . .
O11 Ti3 O5 157.03(4) . .
O9 Ti3 O2 90.07(5) . 2_665
O12 Ti3 O2 161.79(4) . 2_665
O11 Ti3 O2 86.17(4) . 2_665
O5 Ti3 O2 77.02(4) . 2_665
O9 Ti3 O10 177.26(4) . 2_665
O12 Ti3 O10 78.81(4) . 2_665
O11 Ti3 O10 77.36(4) . 2_665
O5 Ti3 O10 86.42(4) . 2_665
O2 Ti3 O10 88.02(4) 2_665 2_665
O9 Ti3 Ti1 141.26(4) . 2_665
O12 Ti3 Ti1 98.55(3) . 2_665
O11 Ti3 Ti1 42.94(3) . 2_665
O5 Ti3 Ti1 116.74(3) . 2_665
O2 Ti3 Ti1 77.21(3) 2_665 2_665
O10 Ti3 Ti1 36.24(3) 2_665 2_665
O9 Ti3 Ti2 145.13(4) . 2_665
O12 Ti3 Ti2 43.24(3) . 2_665
O11 Ti3 Ti2 98.02(3) . 2_665
O5 Ti3 Ti2 77.79(4) . 2_665
O2 Ti3 Ti2 120.51(3) 2_665 2_665
O10 Ti3 Ti2 37.47(3) 2_665 2_665
Ti1 Ti3 Ti2 67.98(2) 2_665 2_665
C1 O1 Ti1 129.09(8) . .
C1 O2 Ti3 128.98(8) . 2_665
C14 O3 Ti1 130.10(8) . .
C14 O4 Ti2 128.88(8) . 2_665
C27 O5 Ti3 129.60(8) . .
C27 O6 Ti2 127.75(8) . 2_665
C40A O7 C40B 29.5(2) . .
C40A O7 Ti1 145.36(11) . .
C40B O7 Ti1 167.49(18) . .
C43 O8 Ti2 152.98(9) . .
C46B O9 C46A 35.4(2) . .
C46B O9 Ti3 169.3(3) . .
C46A O9 Ti3 139.13(10) . .
Ti1 O10 Ti2 132.69(5) . .
Ti1 O10 Ti3 101.36(5) . 2_665
Ti2 O10 Ti3 99.88(5) . 2_665
Ti2 O11 Ti3 133.39(5) . .
Ti2 O11 Ti1 101.27(4) . 2_665
Ti3 O11 Ti1 99.68(4) . 2_665
Ti3 O12 Ti1 133.93(5) . .
Ti3 O12 Ti2 100.56(5) . 2_665
Ti1 O12 Ti2 99.36(4) . 2_665
O2 C1 O1 125.68(11) . .
O2 C1 C2 118.63(11) . .
O1 C1 C2 115.67(10) . .
C3 C2 C7 120.86(12) . .
C3 C2 C1 116.43(12) . .
C7 C2 C1 122.71(11) . .
C4 C3 C2 120.80(14) . .
C5 C4 C3 119.02(15) . .
C6 C5 C4 120.32(13) . .
C5 C6 C7 121.75(13) . .
C2 C7 C6 117.22(13) . .
C2 C7 C8 123.62(11) . .
C6 C7 C8 119.10(12) . .
C13 C8 C9 118.65(14) . .
C13 C8 C7 119.82(13) . .
C9 C8 C7 121.50(12) . .
C10 C9 C8 120.10(16) . .
C11 C10 C9 120.45(18) . .
C10 C11 C12 119.80(17) . .
C11 C12 C13 120.11(17) . .
C12 C13 C8 120.86(16) . .
O3 C14 O4 125.23(10) . .
O3 C14 C15 118.24(10) . .
O4 C14 C15 116.46(10) . .
C16 C15 C20 119.99(11) . .
C16 C15 C14 116.29(11) . .
C20 C15 C14 123.68(11) . .
C17 C16 C15 121.33(14) . .
C18 C17 C16 119.39(16) . .
C17 C18 C19 119.62(13) . .
C18 C19 C20 122.62(14) . .
C15 C20 C19 116.99(14) . .
C15 C20 C21 123.53(13) . .
C19 C20 C21 119.40(14) . .
C22A C21 C26B 93.7(6) . .
C22A C21 C26A 120.5(3) . .
C26B C21 C26A 26.9(5) . .
C22A C21 C20 125.4(3) . .
C26B C21 C20 140.8(6) . .
C26A C21 C20 113.9(2) . .
C22A C21 C22B 10.7(4) . .
C26B C21 C22B 104.5(6) . .
C26A C21 C22B 131.3(3) . .
C20 C21 C22B 114.7(3) . .
C21 C22A C23A 123.1(3) . .
C22A C23A C24A 119.3(4) . .
C25A C24A C23A 119.4(5) . .
C24A C25A C26A 121.0(4) . .
C25A C26A C21 116.6(3) . .
C23B C22B C21 122.9(6) . .
C24B C23B C22B 117.5(8) . .
C25B C24B C23B 120.1(7) . .
C24B C25B C26B 121.8(10) . .
C21 C26B C25B 133.3(10) . .
O6 C27 O5 124.82(11) . .
O6 C27 C28 119.49(11) . .
O5 C27 C28 115.62(11) . .
C29 C28 C33 120.10(12) . .
C29 C28 C27 116.08(11) . .
C33 C28 C27 123.76(11) . .
C30 C29 C28 120.67(13) . .
C31 C30 C29 119.60(14) . .
C30 C31 C32 120.00(13) . .
C31 C32 C33 121.47(14) . .
C32 C33 C28 118.12(13) . .
C32 C33 C34 118.12(12) . .
C28 C33 C34 123.55(11) . .
C35 C34 C39 119.42(17) . .
C35 C34 C33 121.52(16) . .
C39 C34 C33 118.98(14) . .
C34 C35 C36 119.7(2) . .
C37 C36 C35 120.6(2) . .
C36 C37 C38 120.0(2) . .
C37 C38 C39 119.9(2) . .
C38 C39 C34 120.34(19) . .
O7 C40A C41 109.07(16) . .
O7 C40A C42A 108.78(17) . .
C41 C40A C42A 110.06(18) . .
O7 C40B C42B 108.4(4) . .
O7 C40B C41 103.8(3) . .
C42B C40B C41 110.1(4) . .
C40A C41 C40B 27.25(18) . .
O8 C43 C45A 109.5(2) . .
O8 C43 C44 110.42(12) . .
C45A C43 C44 116.8(3) . .
O8 C43 C45B 101.5(4) . .
C45A C43 C45B 20.3(4) . .
C44 C43 C45B 104.6(5) . .
O9 C46A C48 108.11(17) . .
O9 C46A C47 107.13(15) . .
C48 C46A C47 116.47(18) . .
C47 C46B O9 114.3(5) . .
C47 C46B C48 117.9(4) . .
O9 C46B C48 105.1(4) . .
C46B C47 C46A 35.0(2) . .
C46A C48 C46B 33.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O7 1.7677(11) .
Ti1 O10 1.8764(10) .
Ti1 O12 1.9121(10) .
Ti1 O1 2.0593(10) .
Ti1 O3 2.0824(10) .
Ti1 O11 2.1506(11) 2_665
Ti1 Ti3 3.1117(8) 2_665
Ti1 Ti2 3.1155(7) 2_665
Ti2 O8 1.7628(11) .
Ti2 O11 1.8728(10) .
Ti2 O10 1.9217(9) .
Ti2 O4 2.0411(9) 2_665
Ti2 O6 2.1018(11) 2_665
Ti2 O12 2.1684(12) 2_665
Ti2 Ti3 3.1118(14) 2_665
Ti2 Ti1 3.1155(7) 2_665
Ti3 O9 1.7625(11) .
Ti3 O12 1.8699(9) .
Ti3 O11 1.9162(10) .
Ti3 O5 2.0440(11) .
Ti3 O2 2.1017(10) 2_665
Ti3 O10 2.1400(12) 2_665
Ti3 Ti1 3.1117(8) 2_665
Ti3 Ti2 3.1119(14) 2_665
O1 C1 1.2628(14) .
O2 C1 1.2577(15) .
O2 Ti3 2.1018(10) 2_665
O3 C14 1.2602(15) .
O4 C14 1.2641(14) .
O4 Ti2 2.0411(9) 2_665
O5 C27 1.2647(16) .
O6 C27 1.2565(15) .
O6 Ti2 2.1018(11) 2_665
O7 C40A 1.429(2) .
O7 C40B 1.450(4) .
O8 C43 1.4194(17) .
O9 C46B 1.432(5) .
O9 C46A 1.454(2) .
O10 Ti3 2.1400(12) 2_665
O11 Ti1 2.1506(11) 2_665
O12 Ti2 2.1683(12) 2_665
C1 C2 1.5013(16) .
C2 C3 1.394(2) .
C2 C7 1.4033(18) .
C3 C4 1.391(2) .
C4 C5 1.389(2) .
C5 C6 1.384(2) .
C6 C7 1.4076(18) .
C7 C8 1.486(2) .
C8 C13 1.397(2) .
C8 C9 1.402(2) .
C9 C10 1.396(2) .
C10 C11 1.384(3) .
C11 C12 1.387(3) .
C12 C13 1.388(2) .
C14 C15 1.4997(15) .
C15 C16 1.3946(19) .
C15 C20 1.3957(17) .
C16 C17 1.3863(18) .
C17 C18 1.373(3) .
C18 C19 1.375(3) .
C19 C20 1.409(2) .
C20 C21 1.476(2) .
C21 C22A 1.279(6) .
C21 C26B 1.321(7) .
C21 C26A 1.467(4) .
C21 C22B 1.659(12) .
C22A C23A 1.373(6) .
C23A C24A 1.397(9) .
C24A C25A 1.374(7) .
C25A C26A 1.390(5) .
C22B C23B 1.470(11) .
C23B C24B 1.385(13) .
C24B C25B 1.365(16) .
C25B C26B 1.386(13) .
C27 C28 1.5034(17) .
C28 C29 1.3950(19) .
C28 C33 1.4060(18) .
C29 C30 1.3906(19) .
C30 C31 1.385(2) .
C31 C32 1.386(2) .
C32 C33 1.3993(19) .
C33 C34 1.482(2) .
C34 C35 1.386(3) .
C34 C39 1.392(2) .
C35 C36 1.395(3) .
C36 C37 1.371(5) .
C37 C38 1.381(4) .
C38 C39 1.387(2) .
C40A C41 1.507(3) .
C40A C42A 1.522(3) .
C40B C42B 1.500(7) .
C40B C41 1.588(5) .
C43 C45A 1.468(5) .
C43 C44 1.510(2) .
C43 C45B 1.654(10) .
C46A C48 1.471(3) .
C46A C47 1.504(3) .
C46B C47 1.402(8) .
C46B C48 1.550(8) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139141934
