#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:26:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179896 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/92/7019210.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_7019210
loop_
_publ_author_name
'Piszczek, P.'
'Radtke, A.'
'Muzioł, T'
'Richert, M.'
'Chojnacki, J.'
_publ_section_title
;
 The conversion of multinuclear μ-oxo titanium(iv) species in the
 reaction of Ti(O(i)Bu)(4) with branched organic acids; results of
 structural and spectroscopic studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8261
_journal_page_last               8269
_journal_paper_doi               10.1039/c2dt12338j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C54 H112 O26 Ti6'
_chemical_formula_weight         1464.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                106.04(3)
_cell_angle_beta                 110.00(3)
_cell_angle_gamma                105.33(3)
_cell_formula_units_Z            1
_cell_length_a                   12.050(2)
_cell_length_b                   13.898(3)
_cell_length_c                   14.060(3)
_cell_measurement_reflns_used    11536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23483
_cell_measurement_theta_min      2.48
_cell_volume                     1951.4(12)
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        'CrysAlis 171'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6730
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1880P)²+10.8876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3470
_reflns_number_gt                1892
_reflns_number_total             3067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12338j.txt
_cod_data_source_block           structure4
_cod_original_cell_volume        1951.2(7)
_cod_database_code               7019210
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 0.8692(4) 0.8369(3) 0.3458(3) 0.1169(16) Uani 1 1 d . . .
Ti2 Ti 0.8478(3) 0.9304(3) 0.5572(3) 0.1042(15) Uani 1 1 d . . .
Ti3 Ti 0.8804(3) 1.0620(3) 0.3788(3) 0.1061(15) Uani 1 1 d . . .
O4 O 0.9854(8) 0.9585(6) 0.3505(6) 0.062(3) Uani 1 1 d . . .
O5 O 0.9513(8) 0.8520(6) 0.4925(7) 0.064(3) Uani 1 1 d . . .
O6 O 0.8138(9) 0.9586(8) 0.4282(8) 0.080(3) Uani 1 1 d . . .
O7 O 1.0903(15) 0.8806(10) 0.4456(12) 0.138(6) Uani 1 1 d . . .
O11 O 0.9207(15) 0.7339(7) 0.2820(10) 0.131(5) Uani 1 1 d D B .
C12 C 0.976(2) 0.667(2) 0.255(2) 0.36(2) Uani 1 1 d DU . .
H12A H 0.9894 0.6294 0.3042 0.434 Uiso 1 1 calc RD A 1
H12B H 1.0591 0.7075 0.2610 0.434 Uiso 1 1 calc RD A 1
C13 C 0.886(4) 0.587(3) 0.138(2) 0.24(2) Uani 0.50 1 d PDU B 1
H13 H 0.9394 0.5456 0.1288 0.287 Uiso 0.50 1 calc PR B 1
C14 C 0.890(5) 0.629(4) 0.061(3) 0.198(17) Uani 0.50 1 d PDU B 1
H14A H 0.9071 0.7050 0.0911 0.237 Uiso 0.50 1 calc PR B 1
H14B H 0.8080 0.5911 -0.0041 0.237 Uiso 0.50 1 calc PR B 1
H14C H 0.9560 0.6192 0.0409 0.237 Uiso 0.50 1 calc PR B 1
C15 C 0.786(6) 0.504(5) 0.132(5) 0.35(4) Uani 0.50 1 d PDU B 1
H15A H 0.7911 0.5197 0.2050 0.417 Uiso 0.50 1 calc PR B 1
H15B H 0.7935 0.4359 0.1056 0.417 Uiso 0.50 1 calc PR B 1
H15C H 0.7055 0.5004 0.0832 0.417 Uiso 0.50 1 calc PR B 1
C16 C 0.885(6) 0.548(3) 0.182(5) 0.35(3) Uani 0.50 1 d PDU B 2
H16 H 0.8462 0.5038 0.2149 0.416 Uiso 0.50 1 calc PR B 2
C17 C 0.973(8) 0.512(6) 0.134(7) 0.44(5) Uani 0.50 1 d PDU B 2
H17A H 1.0431 0.5096 0.1912 0.532 Uiso 0.50 1 calc PR B 2
H17B H 1.0063 0.5628 0.1065 0.532 Uiso 0.50 1 calc PR B 2
H17C H 0.9239 0.4405 0.0748 0.532 Uiso 0.50 1 calc PR B 2
C18 C 0.797(5) 0.565(5) 0.087(4) 0.26(2) Uani 0.50 1 d PDU B 2
H18A H 0.7203 0.5000 0.0411 0.310 Uiso 0.50 1 calc PR B 2
H18B H 0.8407 0.5820 0.0443 0.310 Uiso 0.50 1 calc PR B 2
H18C H 0.7755 0.6246 0.1165 0.310 Uiso 0.50 1 calc PR B 2
O21 O 0.8077(10) 1.1531(9) 0.4220(9) 0.093(3) Uani 1 1 d D D .
C22 C 0.797(3) 1.2409(18) 0.4724(19) 0.207(12) Uani 1 1 d DU . .
H22A H 0.8610 1.2733 0.5493 0.249 Uiso 1 1 calc R C 1
H22B H 0.7132 1.2209 0.4709 0.249 Uiso 1 1 calc R C 1
C23 C 0.814(4) 1.324(4) 0.427(4) 0.133(16) Uani 0.50 1 d PDU D 1
H23 H 0.9018 1.3466 0.4340 0.159 Uiso 0.50 1 calc PR D 1
C24 C 0.724(7) 1.283(7) 0.305(4) 0.20(3) Uani 0.50 1 d PDU D 1
H24A H 0.7232 1.3442 0.2854 0.305 Uiso 0.50 1 calc PR D 1
H24B H 0.6384 1.2401 0.2901 0.305 Uiso 0.50 1 calc PR D 1
H24C H 0.7527 1.2392 0.2610 0.305 Uiso 0.50 1 calc PR D 1
C25 C 0.812(6) 1.417(5) 0.513(4) 0.21(3) Uani 0.50 1 d PDU D 1
H25A H 0.8017 1.4712 0.4846 0.316 Uiso 0.50 1 calc PR D 1
H25B H 0.8919 1.4490 0.5790 0.316 Uiso 0.50 1 calc PR D 1
H25C H 0.7421 1.3896 0.5289 0.316 Uiso 0.50 1 calc PR D 1
C26 C 0.741(4) 1.307(4) 0.414(5) 0.20(3) Uani 0.50 1 d PDU D 2
H26 H 0.7178 1.3511 0.4649 0.237 Uiso 0.50 1 calc PR D 2
C27 C 0.849(7) 1.385(7) 0.412(9) 0.33(5) Uani 0.50 1 d PDU D 2
H27A H 0.8327 1.3720 0.3368 0.497 Uiso 0.50 1 calc PR D 2
H27B H 0.9273 1.3768 0.4488 0.497 Uiso 0.50 1 calc PR D 2
H27C H 0.8587 1.4582 0.4496 0.497 Uiso 0.50 1 calc PR D 2
C28 C 0.631(7) 1.257(8) 0.309(7) 0.35(5) Uani 0.50 1 d PDU D 2
H28A H 0.5662 1.1984 0.3076 0.526 Uiso 0.50 1 calc PR D 2
H28B H 0.6544 1.2299 0.2516 0.526 Uiso 0.50 1 calc PR D 2
H28C H 0.5972 1.3108 0.2970 0.526 Uiso 0.50 1 calc PR D 2
O31 O 0.7643(11) 1.0065(14) 0.6110(10) 0.151(7) Uani 1 1 d D . .
C32 C 0.724(3) 1.082(2) 0.642(3) 0.247(16) Uani 1 1 d DU E .
H32A H 0.6719 1.0909 0.5775 0.296 Uiso 1 1 calc R . .
H32B H 0.7971 1.1509 0.6910 0.296 Uiso 1 1 calc R . .
C33 C 0.645(4) 1.050(4) 0.701(3) 0.222(14) Uani 1 1 d DU . .
C34 C 0.617(8) 0.960(4) 0.737(7) 0.28(3) Uani 0.50 1 d PDU E 1
H34A H 0.5502 0.8952 0.6744 0.424 Uiso 0.50 1 calc PR E 1
H34B H 0.5890 0.9791 0.7929 0.424 Uiso 0.50 1 calc PR E 1
H34C H 0.6932 0.9467 0.7657 0.424 Uiso 0.50 1 calc PR E 1
C35 C 0.737(7) 1.156(5) 0.806(5) 0.28(3) Uani 0.50 1 d PDU E 1
H35A H 0.7587 1.2159 0.7861 0.424 Uiso 0.50 1 calc PR E 1
H35B H 0.8143 1.1469 0.8452 0.424 Uiso 0.50 1 calc PR E 1
H35C H 0.6962 1.1691 0.8534 0.424 Uiso 0.50 1 calc PR E 1
C37 C 0.730(6) 1.058(6) 0.811(4) 0.182(19) Uani 0.50 1 d PDU E 2
H37A H 0.8112 1.0600 0.8132 0.274 Uiso 0.50 1 calc PR E 2
H37B H 0.6901 0.9948 0.8221 0.274 Uiso 0.50 1 calc PR E 2
H37C H 0.7434 1.1224 0.8683 0.274 Uiso 0.50 1 calc PR E 2
C38 C 0.523(5) 1.066(5) 0.660(5) 0.22(3) Uani 0.50 1 d PDU E 2
H38A H 0.5105 1.0807 0.5945 0.331 Uiso 0.50 1 calc PR E 2
H38B H 0.5265 1.1270 0.7157 0.331 Uiso 0.50 1 calc PR E 2
H38C H 0.4517 1.0017 0.6415 0.331 Uiso 0.50 1 calc PR E 2
O41 O 0.8681(16) 0.8639(10) 0.6710(11) 0.111(4) Uani 1 1 d . . .
O42 O 1.0492(17) 0.8581(10) 0.7082(10) 0.124(5) Uani 1 1 d . . .
C43 C 0.952(2) 0.8401(18) 0.715(2) 0.116(10) Uani 1 1 d D F .
C44 C 0.933(3) 0.782(2) 0.796(2) 0.124(8) Uani 1 1 d D . .
C45 C 0.972(5) 0.882(3) 0.903(3) 0.14(2) Uani 0.50 1 d PD F 1
H45A H 0.9236 0.8602 0.9408 0.163 Uiso 0.50 1 calc PR F 1
H45B H 0.9540 0.9387 0.8833 0.163 Uiso 0.50 1 calc PR F 1
H45C H 1.0622 0.9077 0.9504 0.163 Uiso 0.50 1 calc PR F 1
C46 C 0.804(8) 0.720(5) 0.764(6) 0.21(4) Uani 0.50 1 d PU F 1
H46A H 0.8001 0.6716 0.8014 0.253 Uiso 0.50 1 calc PR F 1
H46B H 0.7609 0.6779 0.6855 0.253 Uiso 0.50 1 calc PR F 1
H46C H 0.7637 0.7677 0.7837 0.253 Uiso 0.50 1 calc PR F 1
C47 C 1.028(9) 0.727(9) 0.812(9) 0.39(8) Uani 0.50 1 d PD F 1
H47A H 1.0822 0.7476 0.7783 0.471 Uiso 0.50 1 calc PR F 1
H47B H 0.9817 0.6493 0.7783 0.471 Uiso 0.50 1 calc PR F 1
H47C H 1.0799 0.7500 0.8897 0.471 Uiso 0.50 1 calc PR F 1
C48 C 0.863(7) 0.654(3) 0.722(5) 0.22(4) Uani 0.50 1 d PD F 2
H48A H 0.9143 0.6178 0.7526 0.260 Uiso 0.50 1 calc PR F 2
H48B H 0.8532 0.6408 0.6477 0.260 Uiso 0.50 1 calc PR F 2
H48C H 0.7802 0.6262 0.7195 0.260 Uiso 0.50 1 calc PR F 2
C49 C 0.846(15) 0.802(9) 0.828(12) 0.39(8) Uani 0.50 1 d P F 2
H49A H 0.8718 0.8105 0.9036 0.471 Uiso 0.50 1 calc PR F 2
H49B H 0.7633 0.7423 0.7817 0.471 Uiso 0.50 1 calc PR F 2
H49C H 0.8397 0.8678 0.8223 0.471 Uiso 0.50 1 calc PR F 2
C50 C 1.059(5) 0.785(5) 0.875(4) 0.24(5) Uani 0.50 1 d PD F 2
H50A H 1.0917 0.8435 0.9457 0.283 Uiso 0.50 1 calc PR F 2
H50B H 1.1201 0.7962 0.8459 0.283 Uiso 0.50 1 calc PR F 2
H50C H 1.0434 0.7170 0.8833 0.283 Uiso 0.50 1 calc PR F 2
O51 O 0.7356(13) 0.9657(14) 0.2232(10) 0.123(5) Uani 1 1 d . . .
O52 O 0.7370(13) 0.8114(13) 0.1916(10) 0.128(5) Uani 1 1 d . . .
C53 C 0.699(2) 0.8785(18) 0.164(2) 0.132(12) Uani 1 1 d D G .
C54 C 0.600(2) 0.832(2) 0.0404(17) 0.118(8) Uani 1 1 d D . .
C55 C 0.634(7) 0.920(6) -0.001(5) 0.18(3) Uani 0.50 1 d PD G 1
H55A H 0.6883 0.9078 -0.0358 0.213 Uiso 0.50 1 calc PR G 1
H55B H 0.6790 0.9903 0.0600 0.213 Uiso 0.50 1 calc PR G 1
H55C H 0.5568 0.9180 -0.0540 0.213 Uiso 0.50 1 calc PR G 1
C56 C 0.593(9) 0.724(5) -0.032(6) 0.24(3) Uani 0.50 1 d PD G 1
H56A H 0.6094 0.6820 0.0112 0.289 Uiso 0.50 1 calc PR G 1
H56B H 0.6567 0.7380 -0.0585 0.289 Uiso 0.50 1 calc PR G 1
H56C H 0.5091 0.6845 -0.0934 0.289 Uiso 0.50 1 calc PR G 1
C57 C 0.470(4) 0.828(7) 0.039(5) 0.19(3) Uani 0.50 1 d PD G 1
H57A H 0.4037 0.7581 -0.0151 0.222 Uiso 0.50 1 calc PR G 1
H57B H 0.4512 0.8846 0.0196 0.222 Uiso 0.50 1 calc PR G 1
H57C H 0.4752 0.8375 0.1105 0.222 Uiso 0.50 1 calc PR G 1
C58 C 0.683(5) 0.834(8) -0.017(4) 0.23(4) Uani 0.50 1 d PD G 2
H58A H 0.6715 0.7604 -0.0554 0.270 Uiso 0.50 1 calc PR G 2
H58B H 0.7710 0.8761 0.0359 0.270 Uiso 0.50 1 calc PR G 2
H58C H 0.6585 0.8655 -0.0695 0.270 Uiso 0.50 1 calc PR G 2
C59 C 0.515(6) 0.714(4) 0.005(4) 0.17(2) Uani 0.50 1 d P G 2
H59A H 0.4746 0.6778 -0.0746 0.202 Uiso 0.50 1 calc PR G 2
H59B H 0.4494 0.7115 0.0296 0.202 Uiso 0.50 1 calc PR G 2
H59C H 0.5657 0.6784 0.0364 0.202 Uiso 0.50 1 calc PR G 2
C60 C 0.537(9) 0.911(6) 0.018(6) 0.24(3) Uani 0.50 1 d PD G 2
H60A H 0.5307 0.9151 -0.0508 0.289 Uiso 0.50 1 calc PR G 2
H60B H 0.5882 0.9825 0.0769 0.289 Uiso 0.50 1 calc PR G 2
H60C H 0.4525 0.8856 0.0134 0.289 Uiso 0.50 1 calc PR G 2
O61 O 0.6876(13) 0.7871(11) 0.4684(13) 0.116(4) Uani 1 1 d . . .
O62 O 0.7034(13) 0.7176(9) 0.3233(11) 0.120(4) Uani 1 1 d . . .
C63 C 0.6498(18) 0.7152(16) 0.3802(18) 0.098(6) Uani 1 1 d D H .
C64 C 0.5291(18) 0.6126(14) 0.3399(17) 0.103(6) Uani 1 1 d D . .
C65 C 0.580(9) 0.528(5) 0.334(13) 0.37(7) Uani 0.50 1 d P H 1
H65A H 0.6722 0.5614 0.3656 0.440 Uiso 0.50 1 calc PR H 1
H65B H 0.5456 0.4790 0.2585 0.440 Uiso 0.50 1 calc PR H 1
H65C H 0.5559 0.4887 0.3752 0.440 Uiso 0.50 1 calc PR H 1
C66 C 0.476(7) 0.604(5) 0.415(4) 0.20(3) Uani 0.50 1 d P H 1
H66A H 0.4574 0.5325 0.4149 0.235 Uiso 0.50 1 calc PR H 1
H66B H 0.3981 0.6163 0.3925 0.235 Uiso 0.50 1 calc PR H 1
H66C H 0.5367 0.6576 0.4881 0.235 Uiso 0.50 1 calc PR H 1
C67 C 0.438(6) 0.628(8) 0.238(10) 0.34(6) Uani 0.50 1 d P H 1
H67A H 0.4147 0.5683 0.1704 0.406 Uiso 0.50 1 calc PR H 1
H67B H 0.4826 0.6953 0.2366 0.406 Uiso 0.50 1 calc PR H 1
H67C H 0.3618 0.6284 0.2449 0.406 Uiso 0.50 1 calc PR H 1
C68 C 0.467(7) 0.550(4) 0.226(5) 0.20(3) Uani 0.50 1 d P H 2
H68A H 0.4582 0.4765 0.2123 0.235 Uiso 0.50 1 calc PR H 2
H68B H 0.5170 0.5800 0.1927 0.235 Uiso 0.50 1 calc PR H 2
H68C H 0.3835 0.5520 0.1954 0.235 Uiso 0.50 1 calc PR H 2
C69 C 0.552(7) 0.532(9) 0.384(10) 0.34(6) Uani 0.50 1 d P H 2
H69A H 0.4856 0.5052 0.4047 0.406 Uiso 0.50 1 calc PR H 2
H69B H 0.6341 0.5656 0.4477 0.406 Uiso 0.50 1 calc PR H 2
H69C H 0.5504 0.4725 0.3284 0.406 Uiso 0.50 1 calc PR H 2
C70 C 0.428(6) 0.653(4) 0.357(12) 0.37(7) Uani 0.50 1 d PD H 2
H70A H 0.3960 0.6210 0.3995 0.440 Uiso 0.50 1 calc PR H 2
H70B H 0.3575 0.6318 0.2858 0.440 Uiso 0.50 1 calc PR H 2
H70C H 0.4655 0.7309 0.3947 0.440 Uiso 0.50 1 calc PR H 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
O11 Ti1 O4 98.4(5) . .
O11 Ti1 O5 97.7(5) . .
O4 Ti1 O5 100.2(4) . .
O11 Ti1 O52 90.9(7) . .
O4 Ti1 O52 90.6(5) . .
O5 Ti1 O52 165.1(5) . .
O11 Ti1 O62 92.2(6) . .
O4 Ti1 O62 164.6(5) . .
O5 Ti1 O62 89.3(5) . .
O52 Ti1 O62 78.1(6) . .
O11 Ti1 O6 177.4(5) . .
O4 Ti1 O6 82.0(4) . .
O5 Ti1 O6 79.7(4) . .
O52 Ti1 O6 91.7(5) . .
O62 Ti1 O6 88.0(5) . .
O11 Ti1 O7 67.5(6) . .
O4 Ti1 O7 62.3(4) . .
O5 Ti1 O7 54.5(4) . .
O52 Ti1 O7 140.4(5) . .
O62 Ti1 O7 132.7(5) . .
O6 Ti1 O7 110.6(4) . .
O11 Ti1 Ti3 142.6(4) . .
O4 Ti1 Ti3 47.0(3) . .
O5 Ti1 Ti3 101.7(3) . .
O52 Ti1 Ti3 78.1(5) . .
O62 Ti1 Ti3 119.5(4) . .
O6 Ti1 Ti3 38.6(2) . .
O7 Ti1 Ti3 98.9(3) . .
O11 Ti1 Ti2 139.1(4) . .
O4 Ti1 Ti2 101.9(3) . .
O5 Ti1 Ti2 44.1(3) . .
O52 Ti1 Ti2 123.7(4) . .
O62 Ti1 Ti2 76.5(4) . .
O6 Ti1 Ti2 38.4(2) . .
O7 Ti1 Ti2 91.5(3) . .
Ti3 Ti1 Ti2 72.36(12) . .
O31 Ti2 O6 96.6(6) . .
O31 Ti2 O4 95.5(5) . 2_776
O6 Ti2 O4 98.8(4) . 2_776
O31 Ti2 O41 91.7(7) . .
O6 Ti2 O41 166.9(5) . .
O4 Ti2 O41 90.4(5) 2_776 .
O31 Ti2 O61 93.8(6) . .
O6 Ti2 O61 89.6(5) . .
O4 Ti2 O61 166.6(5) 2_776 .
O41 Ti2 O61 79.6(6) . .
O31 Ti2 O5 175.8(6) . .
O6 Ti2 O5 80.5(4) . .
O4 Ti2 O5 81.9(4) 2_776 .
O41 Ti2 O5 91.7(5) . .
O61 Ti2 O5 89.3(5) . .
O31 Ti2 O7 68.0(6) . 2_776
O6 Ti2 O7 54.8(5) . 2_776
O4 Ti2 O7 57.7(5) 2_776 2_776
O41 Ti2 O7 138.3(5) . 2_776
O61 Ti2 O7 135.3(6) . 2_776
O5 Ti2 O7 107.7(3) . 2_776
O31 Ti2 Ti1 140.2(5) . .
O6 Ti2 Ti1 45.4(3) . .
O4 Ti2 Ti1 101.1(3) 2_776 .
O41 Ti2 Ti1 123.8(4) . .
O61 Ti2 Ti1 77.5(4) . .
O5 Ti2 Ti1 38.0(2) . .
O7 Ti2 Ti1 90.9(3) 2_776 .
O31 Ti2 Ti3 139.1(4) . 2_776
O6 Ti2 Ti3 101.5(3) . 2_776
O4 Ti2 Ti3 45.7(3) 2_776 2_776
O41 Ti2 Ti3 78.4(5) . 2_776
O61 Ti2 Ti3 122.5(4) . 2_776
O5 Ti2 Ti3 39.6(2) . 2_776
O7 Ti2 Ti3 93.3(3) 2_776 2_776
Ti1 Ti2 Ti3 72.27(13) . 2_776
O21 Ti3 O6 96.6(5) . .
O21 Ti3 O5 94.6(4) . 2_776
O6 Ti3 O5 98.8(4) . 2_776
O21 Ti3 O51 98.2(6) . .
O6 Ti3 O51 89.1(6) . .
O5 Ti3 O51 164.1(5) 2_776 .
O21 Ti3 O42 96.2(6) . 2_776
O6 Ti3 O42 165.0(5) . 2_776
O5 Ti3 O42 88.0(5) 2_776 2_776
O51 Ti3 O42 81.3(6) . 2_776
O21 Ti3 O4 172.2(4) . .
O6 Ti3 O4 80.7(4) . .
O5 Ti3 O4 78.7(3) 2_776 .
O51 Ti3 O4 89.1(5) . .
O42 Ti3 O4 87.6(5) 2_776 .
O21 Ti3 O7 61.4(5) . 2_776
O6 Ti3 O7 61.4(4) . 2_776
O5 Ti3 O7 56.0(5) 2_776 2_776
O51 Ti3 O7 139.2(6) . 2_776
O42 Ti3 O7 132.4(5) 2_776 2_776
O4 Ti3 O7 111.0(4) . 2_776
O21 Ti3 Ti1 141.4(4) . .
O6 Ti3 Ti1 46.1(3) . .
O5 Ti3 Ti1 99.9(3) 2_776 .
O51 Ti3 Ti1 75.7(5) . .
O42 Ti3 Ti1 119.7(4) 2_776 .
O4 Ti3 Ti1 38.2(2) . .
O7 Ti3 Ti1 98.3(3) 2_776 .
O21 Ti3 Ti2 136.6(4) . 2_776
O6 Ti3 Ti2 100.9(3) . 2_776
O5 Ti3 Ti2 43.8(3) 2_776 2_776
O51 Ti3 Ti2 121.3(4) . 2_776
O42 Ti3 Ti2 74.8(5) 2_776 2_776
O4 Ti3 Ti2 38.1(2) . 2_776
O7 Ti3 Ti2 93.2(4) 2_776 2_776
Ti1 Ti3 Ti2 71.62(13) . 2_776
Ti1 O4 Ti2 141.3(5) . 2_776
Ti1 O4 Ti3 94.8(4) . .
Ti2 O4 Ti3 96.2(4) 2_776 .
Ti1 O5 Ti3 138.1(5) . 2_776
Ti1 O5 Ti2 98.0(4) . .
Ti3 O5 Ti2 96.6(4) 2_776 .
Ti3 O6 Ti2 141.2(6) . .
Ti3 O6 Ti1 95.3(4) . .
Ti2 O6 Ti1 96.2(4) . .
Ti3 O7 Ti1 102.3(4) 2_776 .
Ti3 O7 Ti2 95.5(4) 2_776 2_776
Ti1 O7 Ti2 92.1(4) . 2_776
C12 O11 Ti1 169.0(15) . .
O11 C12 C13 106(2) . .
O11 C12 C16 116(3) . .
C13 C12 C16 36(3) . .
O11 C12 H12A 110.5 . .
C13 C12 H12A 110.5 . .
C16 C12 H12A 75.0 . .
O11 C12 H12B 110.5 . .
C13 C12 H12B 110.5 . .
C16 C12 H12B 128.8 . .
H12A C12 H12B 108.6 . .
C14 C13 C15 129(4) . .
C14 C13 C12 114(3) . .
C15 C13 C12 112(3) . .
C14 C13 H13 97.6 . .
C15 C13 H13 97.6 . .
C12 C13 H13 97.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.4 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C16 C12 98(3) . .
C18 C16 C17 101(4) . .
C12 C16 C17 99(3) . .
C18 C16 H16 118.4 . .
C12 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C16 C17 H17A 109.4 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 O21 Ti3 160.0(15) . .
O21 C22 C23 115(3) . .
O21 C22 C26 124(3) . .
C23 C22 C26 30(2) . .
O21 C22 H22A 108.4 . .
C23 C22 H22A 108.4 . .
C26 C22 H22A 123.0 . .
O21 C22 H22B 108.4 . .
C23 C22 H22B 108.4 . .
C26 C22 H22B 78.4 . .
H22A C22 H22B 107.5 . .
C22 C23 C24 114(5) . .
C22 C23 C25 100(4) . .
C24 C23 C25 121(5) . .
C22 C23 H23 106.8 . .
C24 C23 H23 106.8 . .
C25 C23 H23 106.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 C27 111(4) . .
C28 C26 C22 123(6) . .
C27 C26 C22 106(3) . .
C28 C26 H26 105.1 . .
C27 C26 H26 105.1 . .
C22 C26 H26 105.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C32 O31 Ti2 162.8(17) . .
O31 C32 C33 109(2) . .
O31 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
O31 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
C34 C33 C37 58(3) . .
C34 C33 C38 106(5) . .
C37 C33 C38 133(4) . .
C34 C33 C32 133(4) . .
C37 C33 C32 110(4) . .
C38 C33 C32 111(3) . .
C34 C33 C35 107(3) . .
C37 C33 C35 53(3) . .
C38 C33 C35 104(5) . .
C32 C33 C35 91(4) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C43 O41 Ti2 128.8(15) . .
C43 O42 Ti3 130.9(16) . 2_776
O42 C43 O41 127(3) . .
O42 C43 C44 118(2) . .
O41 C43 C44 115.7(18) . .
C49 C44 C46 47(5) . .
C49 C44 C50 123(7) . .
C46 C44 C50 132(4) . .
C49 C44 C47 143(4) . .
C46 C44 C47 119(5) . .
C50 C44 C47 34(5) . .
C49 C44 C45 58(7) . .
C46 C44 C45 104(4) . .
C50 C44 C45 78(3) . .
C47 C44 C45 112(5) . .
C49 C44 C48 103(7) . .
C46 C44 C48 57(4) . .
C50 C44 C48 99(3) . .
C47 C44 C48 69(4) . .
C45 C44 C48 151(4) . .
C49 C44 C43 111(4) . .
C46 C44 C43 114(3) . .
C50 C44 C43 113(3) . .
C47 C44 C43 106(3) . .
C45 C44 C43 101(2) . .
C48 C44 C43 106(3) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48A 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C44 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44 C49 H49A 109.5 . .
C44 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C44 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C44 C50 H50A 109.5 . .
C44 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C44 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C53 O51 Ti3 135.4(17) . .
C53 O52 Ti1 127.5(15) . .
O51 C53 O52 122(2) . .
O51 C53 C54 123(2) . .
O52 C53 C54 114.2(19) . .
C58 C54 C59 108(4) . .
C58 C54 C55 59(3) . .
C59 C54 C55 144(3) . .
C58 C54 C56 61(4) . .
C59 C54 C56 47(3) . .
C55 C54 C56 112(5) . .
C58 C54 C60 106(3) . .
C59 C54 C60 119(4) . .
C55 C54 C60 49(3) . .
C56 C54 C60 134(4) . .
C58 C54 C57 149(3) . .
C59 C54 C57 72(3) . .
C55 C54 C57 103(3) . .
C56 C54 C57 114(4) . .
C60 C54 C57 54(3) . .
C58 C54 C53 103(3) . .
C59 C54 C53 109(2) . .
C55 C54 C53 107(3) . .
C56 C54 C53 114(3) . .
C60 C54 C53 111(3) . .
C57 C54 C53 107(3) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C54 C58 H58A 109.5 . .
C54 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C54 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C54 C60 H60A 109.5 . .
C54 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C54 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C63 O61 Ti2 131.6(12) . .
C63 O62 Ti1 131.0(12) . .
O61 C63 O62 123.2(17) . .
O61 C63 C64 118.7(17) . .
O62 C63 C64 118.0(19) . .
C68 C64 C66 126(3) . .
C68 C64 C65 80(5) . .
C66 C64 C65 102(5) . .
C68 C64 C69 102(6) . .
C66 C64 C69 67(5) . .
C65 C64 C69 35(7) . .
C68 C64 C70 101(6) . .
C66 C64 C70 52(5) . .
C65 C64 C70 148(4) . .
C69 C64 C70 117(5) . .
C68 C64 C63 115(2) . .
C66 C64 C63 118(2) . .
C65 C64 C63 102(3) . .
C69 C64 C63 115(3) . .
C70 C64 C63 106(2) . .
C68 C64 C67 47(5) . .
C66 C64 C67 112(5) . .
C65 C64 C67 126(7) . .
C69 C64 C67 144(5) . .
C70 C64 C67 64(5) . .
C63 C64 C67 98(3) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C64 C67 H67A 109.5 . .
C64 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C64 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C64 C68 H68A 109.5 . .
C64 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C64 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C64 C69 H69A 109.5 . .
C64 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C64 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C64 C70 H70A 109.5 . .
C64 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C64 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O11 1.839(11) .
Ti1 O4 1.856(9) .
Ti1 O5 1.880(9) .
Ti1 O52 2.068(15) .
Ti1 O62 2.090(13) .
Ti1 O6 2.166(11) .
Ti1 O7 2.357(16) .
Ti1 Ti3 2.992(5) .
Ti1 Ti2 3.025(4) .
Ti2 O31 1.829(14) .
Ti2 O6 1.892(9) .
Ti2 O4 1.890(9) 2_776
Ti2 O41 2.035(13) .
Ti2 O61 2.048(14) .
Ti2 O5 2.124(9) .
Ti2 O7 2.550(11) 2_776
Ti2 Ti3 3.049(5) 2_776
Ti3 O21 1.807(10) .
Ti3 O6 1.875(9) .
Ti3 O5 1.956(9) 2_776
Ti3 O51 2.039(14) .
Ti3 O42 2.100(14) 2_776
Ti3 O4 2.196(9) .
Ti3 O7 2.240(13) 2_776
Ti3 Ti2 3.049(5) 2_776
O4 Ti2 1.890(9) 2_776
O5 Ti3 1.956(9) 2_776
O7 Ti3 2.240(13) 2_776
O7 Ti2 2.550(11) 2_776
O11 C12 1.33(2) .
C12 C13 1.50(2) .
C12 C16 1.53(2) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.37(3) .
C13 C15 1.39(3) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C18 1.52(4) .
C16 C17 1.55(4) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O21 C22 1.292(17) .
C22 C23 1.47(4) .
C22 C26 1.526(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.52(5) .
C23 C25 1.52(5) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C28 1.43(6) .
C26 C27 1.48(5) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O31 C32 1.297(18) .
C32 C33 1.53(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.48(4) .
C33 C37 1.49(4) .
C33 C38 1.49(3) .
C33 C35 1.55(4) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
O41 C43 1.17(2) .
O42 C43 1.167(19) .
O42 Ti3 2.100(13) 2_776
C43 C44 1.62(3) .
C44 C49 1.35(8) .
C44 C46 1.40(7) .
C44 C50 1.52(3) .
C44 C47 1.52(4) .
C44 C45 1.56(3) .
C44 C48 1.59(5) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
O51 C53 1.125(19) .
O52 C53 1.24(2) .
C53 C54 1.553(19) .
C54 C58 1.48(5) .
C54 C59 1.52(5) .
C54 C55 1.51(5) .
C54 C56 1.53(2) .
C54 C60 1.53(2) .
C54 C57 1.54(2) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
O61 C63 1.196(19) .
O62 C63 1.190(18) .
C63 C64 1.538(17) .
C64 C68 1.39(5) .
C64 C66 1.42(5) .
C64 C65 1.46(8) .
C64 C69 1.46(8) .
C64 C70 1.53(2) .
C64 C67 1.59(7) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O11 Ti1 Ti2 O31 -160.3(10) . .
O4 Ti1 Ti2 O31 81.5(8) . .
O5 Ti1 Ti2 O31 173.9(8) . .
O52 Ti1 Ti2 O31 -17.3(10) . .
O62 Ti1 Ti2 O31 -82.8(9) . .
O6 Ti1 Ti2 O31 21.3(8) . .
O7 Ti1 Ti2 O31 143.5(8) . .
Ti3 Ti1 Ti2 O31 44.6(8) . .
O11 Ti1 Ti2 O6 178.4(8) . .
O4 Ti1 Ti2 O6 60.3(5) . .
O5 Ti1 Ti2 O6 152.7(6) . .
O52 Ti1 Ti2 O6 -38.6(7) . .
O62 Ti1 Ti2 O6 -104.1(6) . .
O7 Ti1 Ti2 O6 122.2(5) . .
Ti3 Ti1 Ti2 O6 23.3(4) . .
O11 Ti1 Ti2 O4 86.9(7) . 2_776
O4 Ti1 Ti2 O4 -31.3(6) . 2_776
O5 Ti1 Ti2 O4 61.1(5) . 2_776
O52 Ti1 Ti2 O4 -130.1(6) . 2_776
O62 Ti1 Ti2 O4 164.4(5) . 2_776
O6 Ti1 Ti2 O4 -91.6(5) . 2_776
O7 Ti1 Ti2 O4 30.7(4) . 2_776
Ti3 Ti1 Ti2 O4 -68.3(3) . 2_776
O11 Ti1 Ti2 O41 -11.2(9) . .
O4 Ti1 Ti2 O41 -129.3(6) . .
O5 Ti1 Ti2 O41 -36.9(7) . .
O52 Ti1 Ti2 O41 131.8(8) . .
O62 Ti1 Ti2 O41 66.3(7) . .
O6 Ti1 Ti2 O41 170.4(7) . .
O7 Ti1 Ti2 O41 -67.4(6) . .
Ti3 Ti1 Ti2 O41 -166.3(6) . .
O11 Ti1 Ti2 O61 -79.5(8) . .
O4 Ti1 Ti2 O61 162.4(5) . .
O5 Ti1 Ti2 O61 -105.2(5) . .
O52 Ti1 Ti2 O61 63.5(7) . .
O62 Ti1 Ti2 O61 -2.0(6) . .
O6 Ti1 Ti2 O61 102.1(6) . .
O7 Ti1 Ti2 O61 -135.7(5) . .
Ti3 Ti1 Ti2 O61 125.4(4) . .
O11 Ti1 Ti2 O5 25.7(8) . .
O4 Ti1 Ti2 O5 -92.4(5) . .
O52 Ti1 Ti2 O5 168.7(7) . .
O62 Ti1 Ti2 O5 103.3(6) . .
O6 Ti1 Ti2 O5 -152.7(6) . .
O7 Ti1 Ti2 O5 -30.5(5) . .
Ti3 Ti1 Ti2 O5 -129.4(4) . .
O11 Ti1 Ti2 O7 144.1(8) . 2_776
O4 Ti1 Ti2 O7 26.0(5) . 2_776
O5 Ti1 Ti2 O7 118.4(5) . 2_776
O52 Ti1 Ti2 O7 -72.9(7) . 2_776
O62 Ti1 Ti2 O7 -138.4(5) . 2_776
O6 Ti1 Ti2 O7 -34.3(5) . 2_776
O7 Ti1 Ti2 O7 87.9(4) . 2_776
Ti3 Ti1 Ti2 O7 -11.0(4) . 2_776
O11 Ti1 Ti2 Ti3 50.9(7) . 2_776
O4 Ti1 Ti2 Ti3 -67.3(3) . 2_776
O5 Ti1 Ti2 Ti3 25.2(4) . 2_776
O52 Ti1 Ti2 Ti3 -166.1(6) . 2_776
O62 Ti1 Ti2 Ti3 128.4(4) . 2_776
O6 Ti1 Ti2 Ti3 -127.5(4) . 2_776
O7 Ti1 Ti2 Ti3 -5.3(3) . 2_776
Ti3 Ti1 Ti2 Ti3 -104.23(12) . 2_776
O11 Ti1 Ti3 O21 166.0(10) . .
O4 Ti1 Ti3 O21 -167.4(7) . .
O5 Ti1 Ti3 O21 -74.2(7) . .
O52 Ti1 Ti3 O21 90.5(7) . .
O62 Ti1 Ti3 O21 21.7(8) . .
O6 Ti1 Ti3 O21 -17.7(7) . .
O7 Ti1 Ti3 O21 -129.7(7) . .
Ti2 Ti1 Ti3 O21 -41.0(6) . .
O11 Ti1 Ti3 O6 -176.2(9) . .
O4 Ti1 Ti3 O6 -149.6(5) . .
O5 Ti1 Ti3 O6 -56.5(5) . .
O52 Ti1 Ti3 O6 108.2(6) . .
O62 Ti1 Ti3 O6 39.4(6) . .
O7 Ti1 Ti3 O6 -111.9(5) . .
Ti2 Ti1 Ti3 O6 -23.2(4) . .
O11 Ti1 Ti3 O5 -83.6(9) . 2_776
O4 Ti1 Ti3 O5 -57.0(4) . 2_776
O5 Ti1 Ti3 O5 36.2(5) . 2_776
O52 Ti1 Ti3 O5 -159.1(5) . 2_776
O62 Ti1 Ti3 O5 132.1(5) . 2_776
O6 Ti1 Ti3 O5 92.7(5) . 2_776
O7 Ti1 Ti3 O5 -19.3(4) . 2_776
Ti2 Ti1 Ti3 O5 69.5(3) . 2_776
O11 Ti1 Ti3 O51 80.9(9) . .
O4 Ti1 Ti3 O51 107.5(5) . .
O5 Ti1 Ti3 O51 -159.4(5) . .
O52 Ti1 Ti3 O51 5.3(6) . .
O62 Ti1 Ti3 O51 -63.5(6) . .
O6 Ti1 Ti3 O51 -102.9(6) . .
O7 Ti1 Ti3 O51 145.2(5) . .
Ti2 Ti1 Ti3 O51 -126.1(4) . .
O11 Ti1 Ti3 O42 9.8(10) . 2_776
O4 Ti1 Ti3 O42 36.4(6) . 2_776
O5 Ti1 Ti3 O42 129.6(6) . 2_776
O52 Ti1 Ti3 O42 -65.7(6) . 2_776
O62 Ti1 Ti3 O42 -134.5(7) . 2_776
O6 Ti1 Ti3 O42 -173.9(7) . 2_776
O7 Ti1 Ti3 O42 74.1(6) . 2_776
Ti2 Ti1 Ti3 O42 162.9(5) . 2_776
O11 Ti1 Ti3 O4 -26.6(9) . .
O5 Ti1 Ti3 O4 93.1(5) . .
O52 Ti1 Ti3 O4 -102.1(5) . .
O62 Ti1 Ti3 O4 -171.0(6) . .
O6 Ti1 Ti3 O4 149.6(5) . .
O7 Ti1 Ti3 O4 37.7(4) . .
Ti2 Ti1 Ti3 O4 126.4(4) . .
O11 Ti1 Ti3 O7 -140.3(9) . 2_776
O4 Ti1 Ti3 O7 -113.7(5) . 2_776
O5 Ti1 Ti3 O7 -20.6(5) . 2_776
O52 Ti1 Ti3 O7 144.1(5) . 2_776
O62 Ti1 Ti3 O7 75.3(6) . 2_776
O6 Ti1 Ti3 O7 35.9(6) . 2_776
O7 Ti1 Ti3 O7 -76.0(4) . 2_776
Ti2 Ti1 Ti3 O7 12.7(4) . 2_776
O11 Ti1 Ti3 Ti2 -49.7(8) . 2_776
O4 Ti1 Ti3 Ti2 -23.1(4) . 2_776
O5 Ti1 Ti3 Ti2 70.1(3) . 2_776
O52 Ti1 Ti3 Ti2 -125.2(4) . 2_776
O62 Ti1 Ti3 Ti2 166.0(5) . 2_776
O6 Ti1 Ti3 Ti2 126.6(4) . 2_776
O7 Ti1 Ti3 Ti2 14.6(3) . 2_776
Ti2 Ti1 Ti3 Ti2 103.36(12) . 2_776
O11 Ti1 O4 Ti2 -89.7(9) . 2_776
O5 Ti1 O4 Ti2 9.7(9) . 2_776
O52 Ti1 O4 Ti2 179.4(8) . 2_776
O62 Ti1 O4 Ti2 137.3(17) . 2_776
O6 Ti1 O4 Ti2 87.7(8) . 2_776
O7 Ti1 O4 Ti2 -30.7(7) . 2_776
Ti3 Ti1 O4 Ti2 106.3(8) . 2_776
Ti2 Ti1 O4 Ti2 54.7(8) . 2_776
O11 Ti1 O4 Ti3 164.1(5) . .
O5 Ti1 O4 Ti3 -96.5(4) . .
O52 Ti1 O4 Ti3 73.1(5) . .
O62 Ti1 O4 Ti3 31.1(19) . .
O6 Ti1 O4 Ti3 -18.6(3) . .
O7 Ti1 O4 Ti3 -137.0(4) . .
Ti2 Ti1 O4 Ti3 -51.6(3) . .
O21 Ti3 O4 Ti1 92(3) . .
O6 Ti3 O4 Ti1 21.7(4) . .
O5 Ti3 O4 Ti1 122.6(4) 2_776 .
O51 Ti3 O4 Ti1 -67.6(5) . .
O42 Ti3 O4 Ti1 -148.9(5) 2_776 .
O7 Ti3 O4 Ti1 76.1(5) 2_776 .
Ti2 Ti3 O4 Ti1 142.9(5) 2_776 .
O21 Ti3 O4 Ti2 -51(3) . 2_776
O6 Ti3 O4 Ti2 -121.2(4) . 2_776
O5 Ti3 O4 Ti2 -20.3(4) 2_776 2_776
O51 Ti3 O4 Ti2 149.5(5) . 2_776
O42 Ti3 O4 Ti2 68.2(5) 2_776 2_776
O7 Ti3 O4 Ti2 -66.8(5) 2_776 2_776
Ti1 Ti3 O4 Ti2 -142.9(5) . 2_776
O11 Ti1 O5 Ti3 87.4(8) . 2_776
O4 Ti1 O5 Ti3 -12.6(8) . 2_776
O52 Ti1 O5 Ti3 -148(2) . 2_776
O62 Ti1 O5 Ti3 179.6(8) . 2_776
O6 Ti1 O5 Ti3 -92.4(7) . 2_776
O7 Ti1 O5 Ti3 32.3(6) . 2_776
Ti3 Ti1 O5 Ti3 -60.5(7) . 2_776
Ti2 Ti1 O5 Ti3 -109.2(8) . 2_776
O11 Ti1 O5 Ti2 -163.3(5) . .
O4 Ti1 O5 Ti2 96.7(4) . .
O52 Ti1 O5 Ti2 -39(2) . .
O62 Ti1 O5 Ti2 -71.2(5) . .
O6 Ti1 O5 Ti2 16.9(3) . .
O7 Ti1 O5 Ti2 141.5(5) . .
Ti3 Ti1 O5 Ti2 48.8(3) . .
O31 Ti2 O5 Ti1 -66(7) . .
O6 Ti2 O5 Ti1 -19.3(4) . .
O4 Ti2 O5 Ti1 -119.8(4) 2_776 .
O41 Ti2 O5 Ti1 150.0(5) . .
O61 Ti2 O5 Ti1 70.4(5) . .
O7 Ti2 O5 Ti1 -67.5(5) 2_776 .
Ti3 Ti2 O5 Ti1 -140.6(5) 2_776 .
O31 Ti2 O5 Ti3 74(7) . 2_776
O6 Ti2 O5 Ti3 121.2(4) . 2_776
O4 Ti2 O5 Ti3 20.8(4) 2_776 2_776
O41 Ti2 O5 Ti3 -69.4(5) . 2_776
O61 Ti2 O5 Ti3 -149.0(5) . 2_776
O7 Ti2 O5 Ti3 73.1(5) 2_776 2_776
Ti1 Ti2 O5 Ti3 140.6(5) . 2_776
O21 Ti3 O6 Ti2 -84.3(9) . .
O5 Ti3 O6 Ti2 11.4(10) 2_776 .
O51 Ti3 O6 Ti2 177.5(9) . .
O42 Ti3 O6 Ti2 128(2) 2_776 .
O4 Ti3 O6 Ti2 88.3(9) . .
O7 Ti3 O6 Ti2 -31.9(8) 2_776 .
Ti1 Ti3 O6 Ti2 106.7(9) . .
Ti2 Ti3 O6 Ti2 55.8(9) 2_776 .
O21 Ti3 O6 Ti1 169.0(4) . .
O5 Ti3 O6 Ti1 -95.3(4) 2_776 .
O51 Ti3 O6 Ti1 70.8(5) . .
O42 Ti3 O6 Ti1 21(2) 2_776 .
O4 Ti3 O6 Ti1 -18.4(3) . .
O7 Ti3 O6 Ti1 -138.6(6) 2_776 .
Ti2 Ti3 O6 Ti1 -50.9(3) 2_776 .
O31 Ti2 O6 Ti3 87.1(9) . .
O4 Ti2 O6 Ti3 -9.6(10) 2_776 .
O41 Ti2 O6 Ti3 -144(2) . .
O61 Ti2 O6 Ti3 -179.1(9) . .
O5 Ti2 O6 Ti3 -89.8(9) . .
O7 Ti2 O6 Ti3 30.0(8) 2_776 .
Ti1 Ti2 O6 Ti3 -106.4(9) . .
Ti3 Ti2 O6 Ti3 -56.0(9) 2_776 .
O31 Ti2 O6 Ti1 -166.5(5) . .
O4 Ti2 O6 Ti1 96.9(4) 2_776 .
O41 Ti2 O6 Ti1 -38(3) . .
O61 Ti2 O6 Ti1 -72.7(5) . .
O5 Ti2 O6 Ti1 16.6(3) . .
O7 Ti2 O6 Ti1 136.4(6) 2_776 .
Ti3 Ti2 O6 Ti1 50.4(4) 2_776 .
O11 Ti1 O6 Ti3 120(10) . .
O4 Ti1 O6 Ti3 21.9(4) . .
O5 Ti1 O6 Ti3 123.9(4) . .
O52 Ti1 O6 Ti3 -68.4(5) . .
O62 Ti1 O6 Ti3 -146.4(5) . .
O7 Ti1 O6 Ti3 78.2(5) . .
Ti2 Ti1 O6 Ti3 142.8(6) . .
O11 Ti1 O6 Ti2 -23(10) . .
O4 Ti1 O6 Ti2 -120.9(4) . .
O5 Ti1 O6 Ti2 -18.9(4) . .
O52 Ti1 O6 Ti2 148.7(5) . .
O62 Ti1 O6 Ti2 70.7(5) . .
O7 Ti1 O6 Ti2 -64.6(5) . .
Ti3 Ti1 O6 Ti2 -142.8(6) . .
O11 Ti1 O7 Ti3 -136.9(5) . 2_776
O4 Ti1 O7 Ti3 109.8(5) . 2_776
O5 Ti1 O7 Ti3 -18.6(3) . 2_776
O52 Ti1 O7 Ti3 161.6(8) . 2_776
O62 Ti1 O7 Ti3 -65.9(8) . 2_776
O6 Ti1 O7 Ti3 41.2(5) . 2_776
Ti3 Ti1 O7 Ti3 79.4(4) . 2_776
Ti2 Ti1 O7 Ti3 7.1(4) . 2_776
O11 Ti1 O7 Ti2 127.0(5) . 2_776
O4 Ti1 O7 Ti2 13.7(3) . 2_776
O5 Ti1 O7 Ti2 -114.7(5) . 2_776
O52 Ti1 O7 Ti2 65.5(10) . 2_776
O62 Ti1 O7 Ti2 -162.0(6) . 2_776
O6 Ti1 O7 Ti2 -54.9(4) . 2_776
Ti3 Ti1 O7 Ti2 -16.7(3) . 2_776
Ti2 Ti1 O7 Ti2 -89.0(3) . 2_776
O4 Ti1 O11 C12 78(9) . .
O5 Ti1 O11 C12 -24(9) . .
O52 Ti1 O11 C12 169(9) . .
O62 Ti1 O11 C12 -113(9) . .
O6 Ti1 O11 C12 -20(16) . .
O7 Ti1 O11 C12 23(9) . .
Ti3 Ti1 O11 C12 97(9) . .
Ti2 Ti1 O11 C12 -41(10) . .
Ti1 O11 C12 C13 173(8) . .
Ti1 O11 C12 C16 136(8) . .
O11 C12 C13 C14 77(4) . .
C16 C12 C13 C14 -172(7) . .
O11 C12 C13 C15 -80(6) . .
C16 C12 C13 C15 31(7) . .
O11 C12 C16 C18 56(5) . .
C13 C12 C16 C18 -27(4) . .
O11 C12 C16 C17 159(5) . .
C13 C12 C16 C17 76(5) . .
O6 Ti3 O21 C22 121(4) . .
O5 Ti3 O21 C22 21(4) 2_776 .
O51 Ti3 O21 C22 -149(4) . .
O42 Ti3 O21 C22 -67(4) 2_776 .
O4 Ti3 O21 C22 51(6) . .
O7 Ti3 O21 C22 68(4) 2_776 .
Ti1 Ti3 O21 C22 133(4) . .
Ti2 Ti3 O21 C22 7(5) 2_776 .
Ti3 O21 C22 C23 77(5) . .
Ti3 O21 C22 C26 111(4) . .
O21 C22 C23 C24 56(5) . .
C26 C22 C23 C24 -58(6) . .
O21 C22 C23 C25 -173(3) . .
C26 C22 C23 C25 73(7) . .
O21 C22 C26 C28 41(7) . .
C23 C22 C26 C28 124(10) . .
O21 C22 C26 C27 -88(6) . .
C23 C22 C26 C27 -5(7) . .
O6 Ti2 O31 C32 -46(6) . .
O4 Ti2 O31 C32 53(6) 2_776 .
O41 Ti2 O31 C32 144(6) . .
O61 Ti2 O31 C32 -136(6) . .
O5 Ti2 O31 C32 0(11) . .
O7 Ti2 O31 C32 1(6) 2_776 .
Ti1 Ti2 O31 C32 -61(6) . .
Ti3 Ti2 O31 C32 70(6) 2_776 .
Ti2 O31 C32 C33 -172(5) . .
O31 C32 C33 C34 6(7) . .
O31 C32 C33 C37 70(5) . .
O31 C32 C33 C38 -133(4) . .
O31 C32 C33 C35 121(5) . .
O31 Ti2 O41 C43 -147(2) . .
O6 Ti2 O41 C43 84(3) . .
O4 Ti2 O41 C43 -51(2) 2_776 .
O61 Ti2 O41 C43 120(2) . .
O5 Ti2 O41 C43 31(2) . .
O7 Ti2 O41 C43 -89(2) 2_776 .
Ti1 Ti2 O41 C43 52(2) . .
Ti3 Ti2 O41 C43 -6.9(19) 2_776 .
Ti3 O42 C43 O41 0(4) 2_776 .
Ti3 O42 C43 C44 -176.7(13) 2_776 .
Ti2 O41 C43 O42 7(4) . .
Ti2 O41 C43 C44 -176.3(13) . .
O42 C43 C44 C49 157(8) . .
O41 C43 C44 C49 -21(8) . .
O42 C43 C44 C46 -153(5) . .
O41 C43 C44 C46 30(5) . .
O42 C43 C44 C50 15(4) . .
O41 C43 C44 C50 -162(3) . .
O42 C43 C44 C47 -21(6) . .
O41 C43 C44 C47 162(6) . .
O42 C43 C44 C45 97(3) . .
O41 C43 C44 C45 -80(3) . .
O42 C43 C44 C48 -92(4) . .
O41 C43 C44 C48 90(4) . .
O21 Ti3 O51 C53 -152(2) . .
O6 Ti3 O51 C53 -55(2) . .
O5 Ti3 O51 C53 65(3) 2_776 .
O42 Ti3 O51 C53 113(2) 2_776 .
O4 Ti3 O51 C53 25(2) . .
O7 Ti3 O51 C53 -97(2) 2_776 .
Ti1 Ti3 O51 C53 -11(2) . .
Ti2 Ti3 O51 C53 47(3) 2_776 .
O11 Ti1 O52 C53 -149.3(18) . .
O4 Ti1 O52 C53 -51.0(18) . .
O5 Ti1 O52 C53 86(3) . .
O62 Ti1 O52 C53 118.6(19) . .
O6 Ti1 O52 C53 31.0(18) . .
O7 Ti1 O52 C53 -95.0(19) . .
Ti3 Ti1 O52 C53 -5.3(17) . .
Ti2 Ti1 O52 C53 53.9(19) . .
Ti3 O51 C53 O52 10(4) . .
Ti3 O51 C53 C54 -168.5(15) . .
Ti1 O52 C53 O51 0(3) . .
Ti1 O52 C53 C54 179.1(13) . .
O51 C53 C54 C58 100(5) . .
O52 C53 C54 C58 -79(5) . .
O51 C53 C54 C59 -146(4) . .
O52 C53 C54 C59 35(4) . .
O51 C53 C54 C55 39(5) . .
O52 C53 C54 C55 -140(4) . .
O51 C53 C54 C56 163(5) . .
O52 C53 C54 C56 -15(6) . .
O51 C53 C54 C60 -13(6) . .
O52 C53 C54 C60 168(5) . .
O51 C53 C54 C57 -70(5) . .
O52 C53 C54 C57 111(4) . .
O31 Ti2 O61 C63 144(2) . .
O6 Ti2 O61 C63 47(2) . .
O4 Ti2 O61 C63 -82(3) 2_776 .
O41 Ti2 O61 C63 -125(2) . .
O5 Ti2 O61 C63 -33.3(19) . .
O7 Ti2 O61 C63 82(2) 2_776 .
Ti1 Ti2 O61 C63 3.1(19) . .
Ti3 Ti2 O61 C63 -56(2) 2_776 .
O11 Ti1 O62 C63 142.8(19) . .
O4 Ti1 O62 C63 -84(3) . .
O5 Ti1 O62 C63 45.2(19) . .
O52 Ti1 O62 C63 -127(2) . .
O6 Ti1 O62 C63 -34.5(19) . .
O7 Ti1 O62 C63 82(2) . .
Ti3 Ti1 O62 C63 -58(2) . .
Ti2 Ti1 O62 C63 2.6(18) . .
Ti2 O61 C63 O62 -2(3) . .
Ti2 O61 C63 C64 175.3(13) . .
Ti1 O62 C63 O61 -1(3) . .
Ti1 O62 C63 C64 -179.0(13) . .
O61 C63 C64 C68 160(5) . .
O62 C63 C64 C68 -22(5) . .
O61 C63 C64 C66 -6(5) . .
O62 C63 C64 C66 172(5) . .
O61 C63 C64 C65 -116(7) . .
O62 C63 C64 C65 62(7) . .
O61 C63 C64 C69 -82(7) . .
O62 C63 C64 C69 96(7) . .
O61 C63 C64 C70 49(7) . .
O62 C63 C64 C70 -134(6) . .
O61 C63 C64 C67 114(6) . .
O62 C63 C64 C67 -68(6) . .
