#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546857.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_1546857
loop_
_publ_author_name
'Lv, Hai-Ting'
'Cui, Ying'
'Zhang, Yu-Min'
'Li, Hua-Min'
'Zou, Guo-Dong'
'Duan, Rui-Huan'
'Cao, Jun-Tao'
'Jing, Qiang-Shan'
'Fan, Yang'
_publ_section_title
;
 A 4-dimethylaminobenzoate-functionalized Ti ₆ -oxo cluster
 with a narrow band gap and enhanced photoelectrochemical activity: a
 combined experimental and computational study
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              12313
_journal_page_last               12319
_journal_paper_doi               10.1039/C7DT02650A
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H110 O25 Ti6'
_chemical_formula_sum            'C52 H110 O25 Ti6'
_chemical_formula_weight         1422.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.276(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3256(12)
_cell_length_b                   19.2083(10)
_cell_length_c                   18.3696(10)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5670
_cell_measurement_theta_min      3.1700
_cell_volume                     7720.4(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28089
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+15.3514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5164
_reflns_number_total             7572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02650a2.cif
_cod_data_source_block           C3
_cod_database_code               1546857
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.57317(3) 0.82045(3) 0.74432(4) 0.04598(19) Uani 1 1 d . . . . .
Ti2 Ti 0.62458(3) 0.64940(4) 0.70255(4) 0.0549(2) Uani 1 1 d . . . . .
Ti3 Ti 0.59308(3) 0.77826(4) 0.59198(4) 0.0590(2) Uani 1 1 d . . . . .
O1 O 0.60417(11) 0.74915(13) 0.70037(14) 0.0484(6) Uani 1 1 d . . . . .
O2 O 0.500000 0.8460(2) 0.750000 0.0588(9) Uani 1 2 d S T P . .
O3 O 0.55715(13) 0.85561(13) 0.63738(16) 0.0587(7) Uani 1 1 d . . . . .
O4 O 0.56641(17) 0.79615(19) 0.49040(18) 0.0866(10) Uani 1 1 d D U . . .
O5 O 0.50483(12) 0.72940(14) 0.56724(14) 0.0572(7) Uani 1 1 d . . . . .
O6 O 0.52707(11) 0.64088(13) 0.65124(15) 0.0538(6) Uani 1 1 d . . . . .
O7 O 0.42063(16) 0.75111(15) 0.67107(17) 0.0740(9) Uani 1 1 d . . . . .
O8 O 0.39469(12) 0.64530(14) 0.69554(14) 0.0562(7) Uani 1 1 d . . . . .
O9 O 0.62374(14) 0.55607(15) 0.69525(17) 0.0699(8) Uani 1 1 d D . . . .
O10 O 0.70474(13) 0.65875(17) 0.75500(19) 0.0789(9) Uani 1 1 d D . . . .
O11 O 0.62311(13) 0.67970(15) 0.59809(16) 0.0643(7) Uani 1 1 d . . . . .
O12 O 0.66651(16) 0.81776(19) 0.6137(2) 0.0886(10) Uani 1 1 d . . . . .
O13 O 0.62839(13) 0.87902(16) 0.80106(18) 0.0724(8) Uani 1 1 d D U . . .
C1 C 0.5296(3) 0.9187(3) 0.5980(3) 0.0912(16) Uani 1 1 d . . . . .
H1 H 0.543965 0.923369 0.553999 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5532(5) 0.9786(4) 0.6465(5) 0.176(4) Uani 1 1 d . . . . .
H2A H 0.538273 0.978402 0.689127 0.265 Uiso 1 1 calc R U . . .
H2B H 0.539907 1.020269 0.616616 0.265 Uiso 1 1 calc R U . . .
H2C H 0.597026 0.976882 0.666164 0.265 Uiso 1 1 calc R U . . .
C3 C 0.4625(3) 0.9101(4) 0.5636(4) 0.125(3) Uani 1 1 d . . . . .
H3A H 0.453229 0.871406 0.528296 0.188 Uiso 1 1 calc R U . . .
H3B H 0.444680 0.951675 0.536133 0.188 Uiso 1 1 calc R U . . .
H3C H 0.446213 0.901503 0.604093 0.188 Uiso 1 1 calc R U . . .
C4A C 0.5317(8) 0.7791(11) 0.4132(7) 0.135(4) Uani 0.367(8) 1 d D U P A 1
H4A H 0.512820 0.734786 0.418608 0.162 Uiso 0.367(8) 1 calc R U P A 1
C5A C 0.5667(11) 0.7609(15) 0.3655(11) 0.163(6) Uani 0.367(8) 1 d D U P A 1
H5A1 H 0.603756 0.787606 0.380970 0.245 Uiso 0.367(8) 1 calc R U P A 1
H5A2 H 0.543307 0.770548 0.312172 0.245 Uiso 0.367(8) 1 calc R U P A 1
H5A3 H 0.576495 0.712166 0.371425 0.245 Uiso 0.367(8) 1 calc R U P A 1
C6A C 0.4800(10) 0.8250(14) 0.3842(13) 0.154(6) Uani 0.367(8) 1 d D U P A 1
H6A1 H 0.462639 0.832679 0.423923 0.231 Uiso 0.367(8) 1 calc R U P A 1
H6A2 H 0.449818 0.804206 0.339774 0.231 Uiso 0.367(8) 1 calc R U P A 1
H6A3 H 0.492865 0.868614 0.369587 0.231 Uiso 0.367(8) 1 calc R U P A 1
C4B C 0.5336(5) 0.8189(7) 0.4143(5) 0.132(3) Uani 0.633(8) 1 d D U P A 2
H4B H 0.509314 0.858306 0.421274 0.158 Uiso 0.633(8) 1 calc R U P A 2
C5B C 0.5729(7) 0.8483(8) 0.3777(7) 0.172(5) Uani 0.633(8) 1 d D U P A 2
H5B1 H 0.592929 0.888632 0.406194 0.257 Uiso 0.633(8) 1 calc R U P A 2
H5B2 H 0.549156 0.861613 0.325561 0.257 Uiso 0.633(8) 1 calc R U P A 2
H5B3 H 0.602962 0.814587 0.376764 0.257 Uiso 0.633(8) 1 calc R U P A 2
C6B C 0.4890(7) 0.7666(9) 0.3756(8) 0.175(5) Uani 0.633(8) 1 d D U P A 2
H6B1 H 0.509514 0.725933 0.366722 0.262 Uiso 0.633(8) 1 calc R U P A 2
H6B2 H 0.462313 0.784567 0.326896 0.262 Uiso 0.633(8) 1 calc R U P A 2
H6B3 H 0.465472 0.754639 0.407593 0.262 Uiso 0.633(8) 1 calc R U P A 2
C7 C 0.49022(17) 0.6794(2) 0.6010(2) 0.0484(8) Uani 1 1 d . . . . .
C8 C 0.42247(17) 0.6637(2) 0.5829(2) 0.0546(9) Uani 1 1 d . . . . .
C9 C 0.41076(16) 0.6878(2) 0.6558(2) 0.0476(8) Uani 1 1 d . . . . .
C10 C 0.4103(2) 0.5857(2) 0.5685(3) 0.0770(13) Uani 1 1 d . . . . .
H10A H 0.435665 0.560058 0.612759 0.115 Uiso 1 1 calc R U . . .
H10B H 0.419507 0.572071 0.523461 0.115 Uiso 1 1 calc R U . . .
H10C H 0.368106 0.576164 0.560141 0.115 Uiso 1 1 calc R U . . .
C11 C 0.3817(2) 0.7072(3) 0.5142(2) 0.0767(13) Uani 1 1 d . . . . .
H11A H 0.339547 0.698309 0.506755 0.115 Uiso 1 1 calc R U . . .
H11B H 0.389774 0.694574 0.468122 0.115 Uiso 1 1 calc R U . . .
H11C H 0.390360 0.755707 0.524916 0.115 Uiso 1 1 calc R U . . .
C12A C 0.5975(6) 0.4902(5) 0.6968(7) 0.115(4) Uani 0.554(9) 1 d D U P B 1
H12A H 0.552726 0.491212 0.674991 0.138 Uiso 0.554(9) 1 calc R U P B 1
C13A C 0.6231(7) 0.4380(5) 0.6621(7) 0.108(3) Uani 0.554(9) 1 d D U P B 1
H13A H 0.625615 0.455344 0.614332 0.162 Uiso 0.554(9) 1 calc R U P B 1
H13B H 0.597592 0.397339 0.651902 0.162 Uiso 0.554(9) 1 calc R U P B 1
H13C H 0.663241 0.426214 0.696818 0.162 Uiso 0.554(9) 1 calc R U P B 1
C14A C 0.6198(8) 0.4638(7) 0.7744(7) 0.139(4) Uani 0.554(9) 1 d D U P B 1
H14A H 0.663188 0.457075 0.790379 0.209 Uiso 0.554(9) 1 calc R U P B 1
H14B H 0.600351 0.420071 0.776286 0.209 Uiso 0.554(9) 1 calc R U P B 1
H14C H 0.610790 0.496348 0.808571 0.209 Uiso 0.554(9) 1 calc R U P B 1
C12B C 0.5830(7) 0.5038(6) 0.6873(9) 0.106(4) Uani 0.446(9) 1 d D U P B 2
H12B H 0.547270 0.533124 0.661997 0.127 Uiso 0.446(9) 1 calc R U P B 2
C13B C 0.5664(9) 0.4538(9) 0.6313(9) 0.137(5) Uani 0.446(9) 1 d D U P B 2
H13D H 0.548824 0.475420 0.581326 0.206 Uiso 0.446(9) 1 calc R U P B 2
H13E H 0.536961 0.423317 0.640255 0.206 Uiso 0.446(9) 1 calc R U P B 2
H13F H 0.601807 0.427510 0.632761 0.206 Uiso 0.446(9) 1 calc R U P B 2
C14B C 0.5612(8) 0.4796(7) 0.7431(8) 0.109(4) Uani 0.446(9) 1 d D U P B 2
H14D H 0.594914 0.466095 0.788250 0.163 Uiso 0.446(9) 1 calc R U P B 2
H14E H 0.535284 0.440106 0.723283 0.163 Uiso 0.446(9) 1 calc R U P B 2
H14F H 0.538287 0.515683 0.756619 0.163 Uiso 0.446(9) 1 calc R U P B 2
C15A C 0.7548(13) 0.682(3) 0.8171(18) 0.151(6) Uani 0.168(10) 1 d D U P C 1
H15A H 0.741265 0.731035 0.809826 0.181 Uiso 0.168(10) 1 d R U P C 1
C16A C 0.760(2) 0.678(3) 0.896(2) 0.165(10) Uani 0.168(10) 1 d D U P C 1
H16A H 0.731010 0.708784 0.905614 0.247 Uiso 0.168(10) 1 calc R U P C 1
H16B H 0.800883 0.692547 0.928112 0.247 Uiso 0.168(10) 1 calc R U P C 1
H16C H 0.753348 0.631500 0.908777 0.247 Uiso 0.168(10) 1 calc R U P C 1
C17A C 0.8097(16) 0.701(3) 0.805(3) 0.163(8) Uani 0.168(10) 1 d D U P C 1
H17A H 0.815633 0.750569 0.811152 0.244 Uiso 0.168(10) 1 d R U P C 1
H17B H 0.807433 0.687729 0.753962 0.244 Uiso 0.168(10) 1 d R U P C 1
H17C H 0.843313 0.677639 0.842862 0.244 Uiso 0.168(10) 1 d R U P C 1
C15B C 0.7565(3) 0.6217(6) 0.8000(5) 0.131(3) Uani 0.832(10) 1 d D U P C 2
H15B H 0.748369 0.573162 0.783140 0.157 Uiso 0.832(10) 1 calc R U P C 2
C16B C 0.7635(5) 0.6216(8) 0.8798(6) 0.170(5) Uani 0.832(10) 1 d D U P C 2
H16D H 0.773793 0.667665 0.900539 0.254 Uiso 0.832(10) 1 calc R U P C 2
H16E H 0.795483 0.589929 0.907190 0.254 Uiso 0.832(10) 1 calc R U P C 2
H16F H 0.725882 0.607267 0.885595 0.254 Uiso 0.832(10) 1 calc R U P C 2
C17B C 0.8104(4) 0.6402(8) 0.7853(7) 0.187(5) Uani 0.832(10) 1 d D U P C 2
H17D H 0.800153 0.651667 0.731387 0.281 Uiso 0.832(10) 1 calc R U P C 2
H17E H 0.838403 0.601795 0.798096 0.281 Uiso 0.832(10) 1 calc R U P C 2
H17F H 0.829023 0.679799 0.816446 0.281 Uiso 0.832(10) 1 calc R U P C 2
C18 C 0.6358(4) 0.6443(4) 0.5361(4) 0.115(2) Uani 1 1 d . . . . .
H18 H 0.642086 0.679701 0.501071 0.138 Uiso 1 1 calc R U . . .
C19 C 0.6930(5) 0.6035(5) 0.5680(5) 0.192(5) Uani 1 1 d . . . . .
H19A H 0.725954 0.633881 0.595748 0.288 Uiso 1 1 calc R U . . .
H19B H 0.702005 0.581474 0.526335 0.288 Uiso 1 1 calc R U . . .
H19C H 0.687908 0.568543 0.602705 0.288 Uiso 1 1 calc R U . . .
C20 C 0.5795(5) 0.6014(4) 0.4906(4) 0.163(4) Uani 1 1 d . . . . .
H20A H 0.572133 0.566848 0.524040 0.244 Uiso 1 1 calc R U . . .
H20B H 0.586365 0.579019 0.447637 0.244 Uiso 1 1 calc R U . . .
H20C H 0.544603 0.631562 0.471568 0.244 Uiso 1 1 calc R U . . .
C21 C 0.7102(4) 0.8441(5) 0.5872(8) 0.197(4) Uani 1 1 d . U . . .
H21 H 0.695498 0.831143 0.532169 0.237 Uiso 1 1 calc R U . . .
C22 C 0.7689(4) 0.8099(6) 0.6183(7) 0.212(5) Uani 1 1 d . U . . .
H22A H 0.775888 0.795723 0.670770 0.317 Uiso 1 1 calc R U . . .
H22B H 0.800506 0.841484 0.617310 0.317 Uiso 1 1 calc R U . . .
H22C H 0.769263 0.769691 0.587357 0.317 Uiso 1 1 calc R U . . .
C23 C 0.7097(5) 0.9192(5) 0.5855(8) 0.225(5) Uani 1 1 d . U . . .
H23A H 0.671992 0.935269 0.548210 0.337 Uiso 1 1 calc R U . . .
H23B H 0.743305 0.935641 0.571352 0.337 Uiso 1 1 calc R U . . .
H23C H 0.713632 0.936793 0.635963 0.337 Uiso 1 1 calc R U . . .
C24A C 0.6910(4) 0.8931(6) 0.8381(9) 0.131(3) Uani 0.650(9) 1 d D U P D 1
H24A H 0.697947 0.922196 0.798161 0.157 Uiso 0.650(9) 1 calc R U P D 1
C25A C 0.7310(5) 0.8378(7) 0.8392(9) 0.166(5) Uani 0.650(9) 1 d D U P D 1
H25A H 0.728125 0.802858 0.875193 0.248 Uiso 0.650(9) 1 calc R U P D 1
H25B H 0.772152 0.854967 0.855018 0.248 Uiso 0.650(9) 1 calc R U P D 1
H25C H 0.719953 0.817902 0.788285 0.248 Uiso 0.650(9) 1 calc R U P D 1
C26A C 0.7030(6) 0.9430(8) 0.8985(9) 0.177(5) Uani 0.650(9) 1 d D U P D 1
H26A H 0.667275 0.971043 0.890422 0.266 Uiso 0.650(9) 1 calc R U P D 1
H26B H 0.736367 0.972206 0.898267 0.266 Uiso 0.650(9) 1 calc R U P D 1
H26C H 0.713542 0.919565 0.947502 0.266 Uiso 0.650(9) 1 calc R U P D 1
C24B C 0.6820(7) 0.9191(11) 0.8294(17) 0.131(4) Uani 0.350(9) 1 d D U P D 2
H24B H 0.705230 0.918808 0.793948 0.157 Uiso 0.350(9) 1 calc R U P D 2
C25B C 0.7142(12) 0.8726(13) 0.9056(17) 0.174(6) Uani 0.350(9) 1 d D U P D 2
H25D H 0.689504 0.873149 0.937945 0.261 Uiso 0.350(9) 1 calc R U P D 2
H25E H 0.753834 0.891466 0.933927 0.261 Uiso 0.350(9) 1 calc R U P D 2
H25F H 0.718517 0.825638 0.890539 0.261 Uiso 0.350(9) 1 calc R U P D 2
C26B C 0.6717(12) 0.9874(11) 0.8509(16) 0.169(7) Uani 0.350(9) 1 d D U P D 2
H26D H 0.676719 0.988270 0.904994 0.254 Uiso 0.350(9) 1 calc R U P D 2
H26E H 0.630929 1.001649 0.820715 0.254 Uiso 0.350(9) 1 calc R U P D 2
H26F H 0.700510 1.018699 0.841520 0.254 Uiso 0.350(9) 1 calc R U P D 2
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'
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
O13 Ti1 O2 107.71(14) . .
O13 Ti1 O1 114.47(13) . .
O2 Ti1 O1 137.72(13) . .
O13 Ti1 O3 102.54(13) . .
O2 Ti1 O3 96.13(9) . .
O1 Ti1 O3 77.83(11) . .
O13 Ti1 O7 97.12(15) . 2_656
O2 Ti1 O7 87.23(12) . 2_656
O1 Ti1 O7 85.03(11) . 2_656
O3 Ti1 O7 157.94(12) . 2_656
O13 Ti1 Ti3 113.26(11) . .
O2 Ti1 Ti3 124.15(4) . .
O1 Ti1 Ti3 38.05(7) . .
O3 Ti1 Ti3 39.79(7) . .
O7 Ti1 Ti3 122.07(9) 2_656 .
O10 Ti2 O9 97.03(15) . .
O10 Ti2 O1 96.49(13) . .
O9 Ti2 O1 166.33(13) . .
O10 Ti2 O11 98.92(14) . .
O9 Ti2 O11 102.90(13) . .
O1 Ti2 O11 76.89(11) . .
O10 Ti2 O8 91.76(13) . 2_656
O9 Ti2 O8 91.68(12) . 2_656
O1 Ti2 O8 85.92(10) . 2_656
O11 Ti2 O8 160.63(11) . 2_656
O10 Ti2 O6 173.81(13) . .
O9 Ti2 O6 84.76(12) . .
O1 Ti2 O6 81.58(10) . .
O11 Ti2 O6 86.41(11) . .
O8 Ti2 O6 82.25(10) 2_656 .
O10 Ti2 Ti3 103.69(11) . .
O9 Ti2 Ti3 138.40(10) . .
O1 Ti2 Ti3 38.37(7) . .
O11 Ti2 Ti3 38.85(8) . .
O8 Ti2 Ti3 122.79(8) 2_656 .
O6 Ti2 Ti3 78.47(7) . .
O4 Ti3 O12 96.39(17) . .
O4 Ti3 O1 167.07(14) . .
O12 Ti3 O1 96.53(14) . .
O4 Ti3 O11 103.21(14) . .
O12 Ti3 O11 95.68(15) . .
O1 Ti3 O11 76.00(10) . .
O4 Ti3 O3 104.22(14) . .
O12 Ti3 O3 95.65(15) . .
O1 Ti3 O3 73.95(10) . .
O11 Ti3 O3 148.86(11) . .
O4 Ti3 O5 84.39(14) . .
O12 Ti3 O5 179.12(15) . .
O1 Ti3 O5 82.70(10) . .
O11 Ti3 O5 83.73(11) . .
O3 Ti3 O5 84.55(11) . .
O4 Ti3 Ti1 141.91(12) . .
O12 Ti3 Ti1 96.88(12) . .
O1 Ti3 Ti1 35.01(7) . .
O11 Ti3 Ti1 110.76(8) . .
O3 Ti3 Ti1 38.95(7) . .
O5 Ti3 Ti1 82.74(7) . .
O4 Ti3 Ti2 138.67(13) . .
O12 Ti3 Ti2 101.55(12) . .
O1 Ti3 Ti2 37.79(7) . .
O11 Ti3 Ti2 38.53(8) . .
O3 Ti3 Ti2 110.59(8) . .
O5 Ti3 Ti2 77.58(7) . .
Ti1 Ti3 Ti2 72.25(2) . .
Ti1 O1 Ti2 146.60(14) . .
Ti1 O1 Ti3 106.94(12) . .
Ti2 O1 Ti3 103.85(11) . .
Ti1 O2 Ti1 148.6(2) . 2_656
C1 O3 Ti1 132.8(3) . .
C1 O3 Ti3 125.9(3) . .
Ti1 O3 Ti3 101.26(11) . .
C4A O4 Ti3 151.7(10) . .
C4B O4 Ti3 165.7(6) . .
C7 O5 Ti3 129.1(2) . .
C7 O6 Ti2 128.9(2) . .
C9 O7 Ti1 140.8(3) . 2_656
C9 O8 Ti2 135.5(2) . 2_656
C12B O9 Ti2 137.4(7) . .
C12A O9 Ti2 152.5(6) . .
C15A O10 Ti2 153.4(19) . .
C15B O10 Ti2 142.5(5) . .
C18 O11 Ti2 133.1(3) . .
C18 O11 Ti3 124.3(3) . .
Ti2 O11 Ti3 102.61(12) . .
C21 O12 Ti3 148.3(7) . .
C24B O13 Ti1 161.1(12) . .
C24A O13 Ti1 146.7(5) . .
C2 C1 O3 110.6(5) . .
C2 C1 C3 118.2(6) . .
O3 C1 C3 109.9(5) . .
O4 C4A C5A 115.0(16) . .
O4 C4A C6A 110.3(14) . .
C5A C4A C6A 120.5(12) . .
O4 C4B C5B 111.9(9) . .
O4 C4B C6B 108.8(9) . .
C5B C4B C6B 121.0(10) . .
O5 C7 O6 125.4(4) . .
O5 C7 C8 118.8(3) . .
O6 C7 C8 115.8(3) . .
C9 C8 C7 103.6(3) . .
C9 C8 C10 111.6(3) . .
C7 C8 C10 110.2(3) . .
C9 C8 C11 107.9(3) . .
C7 C8 C11 111.8(3) . .
C10 C8 C11 111.4(3) . .
O8 C9 O7 125.3(3) . .
O8 C9 C8 120.1(3) . .
O7 C9 C8 114.6(3) . .
O9 C12A C13A 111.7(9) . .
O9 C12A C14A 109.2(10) . .
C13A C12A C14A 97.5(9) . .
O9 C12B C13B 127.5(13) . .
O9 C12B C14B 126.7(12) . .
C13B C12B C14B 104.1(10) . .
O10 C15A C16A 125(3) . .
O10 C15A C17A 120(3) . .
C16A C15A C17A 113.8(13) . .
O10 C15B C16B 112.2(7) . .
O10 C15B C17B 113.6(7) . .
C16B C15B C17B 113.8(8) . .
O11 C18 C19 109.8(6) . .
O11 C18 C20 108.1(5) . .
C19 C18 C20 114.5(7) . .
O12 C21 C23 112.1(8) . .
O12 C21 C22 114.2(9) . .
C23 C21 C22 117.5(9) . .
O13 C24A C25A 115.7(8) . .
O13 C24A C26A 113.5(9) . .
C25A C24A C26A 123.2(12) . .
O13 C24B C26B 113.3(15) . .
O13 C24B C25B 96.1(17) . .
C26B C24B C25B 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O13 1.755(3) .
Ti1 O2 1.8131(12) .
Ti1 O1 1.859(2) .
Ti1 O3 1.986(3) .
Ti1 O7 2.014(3) 2_656
Ti1 Ti3 3.0992(10) .
Ti2 O10 1.791(3) .
Ti2 O9 1.797(3) .
Ti2 O1 1.971(3) .
Ti2 O11 1.994(3) .
Ti2 O8 2.073(3) 2_656
Ti2 O6 2.145(3) .
Ti2 Ti3 3.1237(10) .
Ti3 O4 1.784(3) .
Ti3 O12 1.787(3) .
Ti3 O1 1.997(2) .
Ti3 O11 2.008(3) .
Ti3 O3 2.022(3) .
Ti3 O5 2.162(3) .
O3 C1 1.443(5) .
O4 C4A 1.407(11) .
O4 C4B 1.410(9) .
O5 C7 1.253(4) .
O6 C7 1.260(4) .
O7 C9 1.252(4) .
O8 C9 1.237(4) .
O9 C12B 1.355(10) .
O9 C12A 1.410(9) .
O10 C15A 1.396(12) .
O10 C15B 1.398(7) .
O11 C18 1.443(6) .
O12 C21 1.369(8) .
O13 C24B 1.406(10) .
O13 C24A 1.407(8) .
C1 C2 1.442(9) .
C1 C3 1.480(8) .
C4A C5A 1.432(10) .
C4A C6A 1.439(10) .
C4B C5B 1.427(9) .
C4B C6B 1.444(9) .
C7 C8 1.528(5) .
C8 C9 1.527(5) .
C8 C10 1.531(6) .
C8 C11 1.536(6) .
C12A C13A 1.425(10) .
C12A C14A 1.430(10) .
C12B C13B 1.362(10) .
C12B C14B 1.372(10) .
C15A C16A 1.416(11) .
C15A C17A 1.418(11) .
C15B C16B 1.418(9) .
C15B C17B 1.420(9) .
C18 C19 1.481(9) .
C18 C20 1.531(10) .
C21 C23 1.443(12) .
C21 C22 1.447(12) .
C24A C25A 1.409(10) .
C24A C26A 1.418(10) .
C24B C26B 1.415(12) .
C24B C25B 1.61(4) .
