#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:26:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179896 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/92/7019208.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_7019208
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_moiety         'C60 H120 O24 Ti6'
_chemical_formula_sum            'C60 H120 O24 Ti6'
_chemical_formula_weight         1512.96
_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                103.681(6)
_cell_angle_beta                 112.595(8)
_cell_angle_gamma                107.336(7)
_cell_formula_units_Z            1
_cell_length_a                   12.4911(11)
_cell_length_b                   14.2921(10)
_cell_length_c                   14.4154(12)
_cell_measurement_reflns_used    13749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.315
_cell_measurement_theta_min      2.34
_cell_volume                     2080.4(4)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12386
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8525
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stout
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2831
_reflns_number_gt                3415
_reflns_number_total             7318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12338j.txt
_cod_data_source_block           structure2
_cod_original_cell_volume        2080.4(3)
_cod_database_code               7019208
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 0.87404(11) 0.05812(9) 0.38133(8) 0.0894(4) Uani 1 1 d . . .
Ti2 Ti 1.14471(11) 0.06712(9) 0.44163(9) 0.0920(4) Uani 1 1 d . . .
Ti3 Ti 0.87139(11) -0.16424(8) 0.35149(8) 0.0892(4) Uani 1 1 d . . .
O1 O 0.9737(4) -0.0365(3) 0.3520(3) 0.0805(10) Uani 1 1 d . . .
O2 O 1.0441(4) 0.1431(3) 0.5014(3) 0.0820(10) Uani 1 1 d . . .
O3 O 0.8149(3) -0.0533(3) 0.4241(3) 0.0809(10) Uani 1 1 d . . .
O11 O 0.7305(5) -0.1902(4) 0.1986(3) 0.1136(14) Uani 1 1 d . . .
O12 O 0.7255(5) -0.0359(4) 0.2247(4) 0.1164(15) Uani 1 1 d . . .
C13 C 0.6868(8) -0.1294(8) 0.1672(6) 0.113(2) Uani 1 1 d . A .
C14 C 0.5872(10) -0.1714(9) 0.0481(7) 0.146(3) Uani 1 1 d D . .
C15 C 0.517(3) -0.2913(17) 0.0080(18) 0.287(19) Uani 0.65 1 d PD A 1
H15A H 0.4311 -0.3161 -0.0494 0.431 Uiso 0.65 1 calc PR A 1
H15B H 0.5154 -0.3094 0.0675 0.431 Uiso 0.65 1 calc PR A 1
H15C H 0.5616 -0.3244 -0.0195 0.431 Uiso 0.65 1 calc PR A 1
C16 C 0.673(2) -0.166(3) -0.0138(17) 0.293(14) Uani 0.65 1 d PDU A 1
H16A H 0.7623 -0.1378 0.0396 0.440 Uiso 0.65 1 calc PR A 1
H16B H 0.6615 -0.1214 -0.0531 0.440 Uiso 0.65 1 calc PR A 1
H16C H 0.6459 -0.2371 -0.0641 0.440 Uiso 0.65 1 calc PR A 1
C17 C 0.483(3) -0.133(3) 0.039(2) 0.32(3) Uani 0.65 1 d PD A 1
H17A H 0.4435 -0.1570 0.0794 0.480 Uiso 0.65 1 calc PR A 1
H17B H 0.4185 -0.1605 -0.0369 0.480 Uiso 0.65 1 calc PR A 1
H17C H 0.5209 -0.0559 0.0677 0.480 Uiso 0.65 1 calc PR A 1
C18 C 0.615(4) -0.091(2) -0.002(2) 0.20(2) Uani 0.35 1 d PD A 2
H18A H 0.6057 -0.1268 -0.0724 0.304 Uiso 0.35 1 calc PR A 2
H18B H 0.7019 -0.0363 0.0450 0.304 Uiso 0.35 1 calc PR A 2
H18C H 0.5563 -0.0592 -0.0114 0.304 Uiso 0.35 1 calc PR A 2
C19 C 0.458(3) -0.207(4) 0.049(4) 0.206(19) Uani 0.35 1 d PDU A 2
H19A H 0.3901 -0.2219 -0.0205 0.308 Uiso 0.35 1 calc PR A 2
H19B H 0.4633 -0.1518 0.1055 0.308 Uiso 0.35 1 calc PR A 2
H19C H 0.4420 -0.2710 0.0638 0.308 Uiso 0.35 1 calc PR A 2
C20 C 0.575(4) -0.277(2) -0.0204(19) 0.144(11) Uani 0.35 1 d PDU A 2
H20A H 0.6282 -0.2635 -0.0540 0.215 Uiso 0.35 1 calc PR A 2
H20B H 0.4872 -0.3210 -0.0763 0.215 Uiso 0.35 1 calc PR A 2
H20C H 0.6029 -0.3131 0.0258 0.215 Uiso 0.35 1 calc PR A 2
O21 O 1.1151(6) 0.1358(4) 0.3282(4) 0.1174(16) Uani 1 1 d . . .
O22 O 0.9298(6) 0.1399(4) 0.2954(4) 0.1136(15) Uani 1 1 d . . .
C23 C 1.0247(11) 0.1589(6) 0.2831(7) 0.116(3) Uani 1 1 d D B .
C24 C 1.0340(13) 0.2194(10) 0.2078(10) 0.168(4) Uani 1 1 d D . .
C25 C 0.9038(17) 0.2217(16) 0.1427(15) 0.197(8) Uani 0.65 1 d PD B 1
H25A H 0.9005 0.2361 0.0801 0.295 Uiso 0.65 1 calc PR B 1
H25B H 0.8958 0.2767 0.1888 0.295 Uiso 0.65 1 calc PR B 1
H25C H 0.8346 0.1538 0.1188 0.295 Uiso 0.65 1 calc PR B 1
C26 C 1.039(3) 0.140(2) 0.1135(18) 0.265(12) Uani 0.65 1 d PDU B 1
H26A H 1.0465 0.0805 0.1313 0.397 Uiso 0.65 1 calc PR B 1
H26B H 1.1116 0.1765 0.1067 0.397 Uiso 0.65 1 calc PR B 1
H26C H 0.9613 0.1138 0.0454 0.397 Uiso 0.65 1 calc PR B 1
C27 C 1.163(2) 0.314(2) 0.269(2) 0.313(16) Uani 0.65 1 d PDU B 1
H27A H 1.1827 0.3502 0.2248 0.375 Uiso 0.65 1 calc PR B 1
H27B H 1.2334 0.2988 0.3102 0.375 Uiso 0.65 1 calc PR B 1
C71 C 1.115(3) 0.3676(19) 0.339(3) 0.262(12) Uani 0.65 1 d PDU B 1
H71A H 1.0935 0.3258 0.3774 0.392 Uiso 0.65 1 calc PR B 1
H71B H 1.0400 0.3732 0.2919 0.392 Uiso 0.65 1 calc PR B 1
H71C H 1.1811 0.4378 0.3900 0.392 Uiso 0.65 1 calc PR B 1
C28 C 1.161(3) 0.234(3) 0.201(3) 0.219(19) Uani 0.35 1 d PD B 2
H28A H 1.1389 0.1933 0.1283 0.329 Uiso 0.31 1 calc PR B 2
H28B H 1.2105 0.2104 0.2515 0.329 Uiso 0.31 1 calc PR B 2
H28C H 1.2104 0.3085 0.2208 0.329 Uiso 0.31 1 calc PR B 2
C29 C 0.944(5) 0.121(3) 0.098(2) 0.313(16) Uani 0.35 1 d PDU B 2
H29A H 0.8562 0.1087 0.0759 0.469 Uiso 0.31 1 calc PR B 2
H29B H 0.9547 0.0593 0.1076 0.469 Uiso 0.31 1 calc PR B 2
H29C H 0.9646 0.1332 0.0434 0.469 Uiso 0.31 1 calc PR B 2
C30 C 1.041(7) 0.331(3) 0.240(6) 0.33(3) Uani 0.35 1 d PDU B 2
H30A H 1.1278 0.3822 0.2920 0.493 Uiso 0.31 1 calc PR B 2
H30B H 0.9866 0.3347 0.2721 0.493 Uiso 0.31 1 calc PR B 2
H30C H 1.0115 0.3468 0.1760 0.493 Uiso 0.31 1 calc PR B 2
O31 O 1.3046(5) 0.2138(4) 0.5272(5) 0.1232(16) Uani 1 1 d . . .
O32 O 1.2867(5) 0.2842(3) 0.6717(4) 0.1165(15) Uani 1 1 d . . .
C33 C 1.3411(8) 0.2868(6) 0.6159(8) 0.121(2) Uani 1 1 d . C .
C34 C 1.4645(10) 0.3882(9) 0.6591(9) 0.161(4) Uani 1 1 d D . .
C35 C 1.423(3) 0.460(2) 0.605(3) 0.251(12) Uani 0.50 1 d PDU C 1
H35A H 1.4787 0.4873 0.5781 0.376 Uiso 0.44 1 calc PR C 1
H35B H 1.4268 0.5180 0.6584 0.376 Uiso 0.44 1 calc PR C 1
H35C H 1.3359 0.4193 0.5460 0.376 Uiso 0.44 1 calc PR C 1
C36 C 1.571(3) 0.3502(19) 0.671(4) 0.38(3) Uani 0.50 1 d PD C 1
H36A H 1.5661 0.3004 0.7050 0.574 Uiso 0.44 1 calc PR C 1
H36B H 1.6540 0.4107 0.7145 0.574 Uiso 0.44 1 calc PR C 1
H36C H 1.5598 0.3161 0.5993 0.574 Uiso 0.44 1 calc PR C 1
C37 C 1.515(2) 0.4544(18) 0.7799(17) 0.187(8) Uani 0.50 1 d PD C 1
H37A H 1.4526 0.4241 0.8010 0.281 Uiso 0.44 1 calc PR C 1
H37B H 1.5277 0.5266 0.7900 0.281 Uiso 0.44 1 calc PR C 1
H37C H 1.5945 0.4540 0.8244 0.281 Uiso 0.44 1 calc PR C 1
C38 C 1.429(5) 0.4850(19) 0.686(5) 0.38(3) Uani 0.50 1 d P C 2
H38A H 1.4926 0.5373 0.7589 0.574 Uiso 0.50 1 calc PR C 2
H38B H 1.3461 0.4594 0.6823 0.574 Uiso 0.50 1 calc PR C 2
H38C H 1.4260 0.5170 0.6345 0.574 Uiso 0.50 1 calc PR C 2
C39 C 1.574(3) 0.401(3) 0.763(2) 0.251(12) Uani 0.50 1 d PDU C 2
H39A H 1.6512 0.4654 0.7921 0.301 Uiso 0.50 1 calc PR C 2
H39B H 1.5497 0.3988 0.8197 0.301 Uiso 0.50 1 calc PR C 2
C40 C 1.511(2) 0.3877(17) 0.5777(18) 0.187(8) Uani 0.50 1 d P C 2
H40A H 1.6020 0.4317 0.6154 0.281 Uiso 0.50 1 calc PR C 2
H40B H 1.4676 0.4151 0.5280 0.281 Uiso 0.50 1 calc PR C 2
H40C H 1.4930 0.3159 0.5374 0.281 Uiso 0.50 1 calc PR C 2
C74 C 1.588(2) 0.302(2) 0.718(3) 0.30(3) Uani 0.50 1 d PD C 2
H74A H 1.6749 0.3124 0.7608 0.456 Uiso 0.50 1 calc PR C 2
H74B H 1.5699 0.2884 0.6433 0.456 Uiso 0.50 1 calc PR C 2
H74C H 1.5296 0.2420 0.7192 0.456 Uiso 0.50 1 calc PR C 2
O41 O 0.9254(5) -0.2521(3) 0.2951(4) 0.1115(14) Uani 1 1 d . . .
C42 C 0.9421(18) -0.2901(14) 0.2147(16) 0.380(16) Uani 1 1 d D E .
H42A H 1.0343 -0.2619 0.2429 0.456 Uiso 1 1 calc R . .
H42B H 0.9101 -0.2592 0.1630 0.456 Uiso 1 1 calc R . .
C43 C 0.889(3) -0.4031(14) 0.1520(18) 0.359(14) Uani 1 1 d D . .
H43 H 0.9342 -0.4399 0.1896 0.431 Uiso 1 1 calc R D 1
C44 C 0.748(3) -0.445(4) 0.120(6) 0.48(4) Uiso 0.50 1 d PD E 1
H44A H 0.7387 -0.4473 0.1825 0.723 Uiso 0.50 1 calc PR E 1
H44B H 0.7017 -0.5158 0.0631 0.723 Uiso 0.50 1 calc PR E 1
H44C H 0.7140 -0.3989 0.0937 0.723 Uiso 0.50 1 calc PR E 1
C45 C 0.923(5) -0.380(4) 0.065(3) 0.35(2) Uiso 0.50 1 d PD E 1
H45A H 0.8567 -0.3679 0.0149 0.528 Uiso 0.50 1 calc PR E 1
H45B H 0.9305 -0.4398 0.0253 0.528 Uiso 0.50 1 calc PR E 1
H45C H 1.0036 -0.3174 0.1003 0.528 Uiso 0.50 1 calc PR E 1
C46 C 0.852(4) -0.471(3) 0.210(3) 0.311(19) Uiso 0.50 1 d PD E 2
H46A H 0.8425 -0.5419 0.1755 0.466 Uiso 0.50 1 calc PR E 2
H46B H 0.7725 -0.4754 0.2063 0.466 Uiso 0.50 1 calc PR E 2
H46C H 0.9183 -0.4402 0.2854 0.466 Uiso 0.50 1 calc PR E 2
C47 C 0.888(6) -0.481(4) 0.062(4) 0.41(3) Uiso 0.50 1 d PD E 2
H47A H 0.9001 -0.4493 0.0136 0.620 Uiso 0.50 1 calc PR E 2
H47B H 0.8061 -0.5432 0.0226 0.620 Uiso 0.50 1 calc PR E 2
H47C H 0.9552 -0.5021 0.0927 0.620 Uiso 0.50 1 calc PR E 2
O51 O 0.8043(5) 0.1389(4) 0.4200(4) 0.1068(13) Uani 1 1 d . . .
C52 C 0.8020(16) 0.2284(12) 0.4745(10) 0.226(6) Uani 1 1 d . . .
H52A H 0.8767 0.2645 0.5472 0.271 Uiso 1 1 calc R . .
H52B H 0.7260 0.2086 0.4829 0.271 Uiso 1 1 calc R . .
C53 C 0.801(3) 0.3042(14) 0.419(2) 0.315(13) Uani 1 1 d D . .
H53 H 0.8847 0.3293 0.4209 0.378 Uiso 1 1 calc R . .
C54 C 0.711(3) 0.264(2) 0.3121(15) 0.42(2) Uani 1 1 d . . .
H54A H 0.6378 0.2770 0.3071 0.627 Uiso 1 1 calc R . .
H54B H 0.6846 0.1891 0.2795 0.627 Uiso 1 1 calc R . .
H54C H 0.7460 0.2993 0.2742 0.627 Uiso 1 1 calc R . .
C55 C 0.813(3) 0.390(2) 0.509(2) 0.454(17) Uani 1 1 d DU . .
H55A H 0.7292 0.3854 0.4931 0.681 Uiso 1 1 calc R . .
H55B H 0.8653 0.4587 0.5149 0.681 Uiso 1 1 calc R . .
H55C H 0.8526 0.3827 0.5765 0.681 Uiso 1 1 calc R . .
O61 O 1.2220(5) -0.0028(4) 0.3953(4) 0.1127(14) Uani 1 1 d . . .
C62 C 1.302(2) -0.0313(17) 0.3762(15) 0.301(10) Uani 1 1 d . . .
H62A H 1.2664 -0.1081 0.3545 0.361 Uiso 1 1 calc R . .
H62B H 1.3793 -0.0009 0.4464 0.361 Uiso 1 1 calc R . .
C63 C 1.342(3) -0.012(2) 0.303(2) 0.330(15) Uani 1 1 d D . .
C64 C 1.460(3) -0.029(3) 0.328(3) 0.37(2) Uani 0.67 1 d PD . .
H64A H 1.5340 0.0392 0.3685 0.555 Uiso 0.67 1 calc PR . .
H64B H 1.4562 -0.0648 0.2607 0.555 Uiso 0.67 1 calc PR . .
H64C H 1.4656 -0.0712 0.3704 0.555 Uiso 0.67 1 calc PR . .
C65 C 1.361(3) 0.091(3) 0.290(3) 0.40(3) Uani 0.67 1 d PD . .
H65A H 1.3930 0.1466 0.3591 0.607 Uiso 0.67 1 calc PR . .
H65B H 1.2810 0.0848 0.2375 0.607 Uiso 0.67 1 calc PR . .
H65C H 1.4226 0.1074 0.2646 0.607 Uiso 0.67 1 calc PR . .
C66 C 1.242(3) -0.096(3) 0.191(3) 0.42(3) Uani 0.66 1 d PDU . .
H66A H 1.1671 -0.0832 0.1649 0.630 Uiso 0.66 1 calc PR . .
H66B H 1.2196 -0.1653 0.1937 0.630 Uiso 0.66 1 calc PR . .
H66C H 1.2763 -0.0940 0.1412 0.630 Uiso 0.66 1 calc PR . .
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
O51 Ti1 O3 100.51(19) . .
O51 Ti1 O2 97.02(19) . .
O3 Ti1 O2 101.18(16) . .
O51 Ti1 O12 97.5(2) . .
O3 Ti1 O12 88.69(19) . .
O2 Ti1 O12 160.64(19) . .
O51 Ti1 O22 94.2(2) . .
O3 Ti1 O22 161.95(18) . .
O2 Ti1 O22 87.25(19) . .
O12 Ti1 O22 79.0(2) . .
O51 Ti1 O1 173.88(17) . .
O3 Ti1 O1 77.44(14) . .
O2 Ti1 O1 77.86(15) . .
O12 Ti1 O1 88.26(17) . .
O22 Ti1 O1 88.95(17) . .
O51 Ti1 Ti3 142.39(15) . .
O3 Ti1 Ti3 42.77(11) . .
O2 Ti1 Ti3 98.32(11) . .
O12 Ti1 Ti3 77.57(15) . .
O22 Ti1 Ti3 120.63(15) . .
O1 Ti1 Ti3 37.03(9) . .
O51 Ti1 Ti2 139.41(16) . .
O3 Ti1 Ti2 97.63(11) . .
O2 Ti1 Ti2 43.63(11) . .
O12 Ti1 Ti2 119.01(15) . .
O22 Ti1 Ti2 77.39(16) . .
O1 Ti1 Ti2 36.50(10) . .
Ti3 Ti1 Ti2 68.33(4) . .
O61 Ti2 O1 99.33(19) . .
O61 Ti2 O3 99.77(19) . 2_756
O1 Ti2 O3 102.00(16) . 2_756
O61 Ti2 O21 95.6(2) . .
O1 Ti2 O21 88.35(19) . .
O3 Ti2 O21 159.72(18) 2_756 .
O61 Ti2 O31 95.0(2) . .
O1 Ti2 O31 161.0(2) . .
O3 Ti2 O31 87.67(19) 2_756 .
O21 Ti2 O31 77.8(2) . .
O61 Ti2 O2 175.77(17) . .
O1 Ti2 O2 78.42(14) . .
O3 Ti2 O2 77.33(15) 2_756 .
O21 Ti2 O2 87.93(18) . .
O31 Ti2 O2 87.96(18) . .
O61 Ti2 Ti3 141.35(16) . 2_756
O1 Ti2 Ti3 98.62(10) . 2_756
O3 Ti2 Ti3 42.85(11) 2_756 2_756
O21 Ti2 Ti3 118.86(15) . 2_756
O31 Ti2 Ti3 77.25(15) . 2_756
O2 Ti2 Ti3 36.63(10) . 2_756
O61 Ti2 Ti1 141.46(17) . .
O1 Ti2 Ti1 43.42(11) . .
O3 Ti2 Ti1 98.30(11) 2_756 .
O21 Ti2 Ti1 77.18(17) . .
O31 Ti2 Ti1 119.50(16) . .
O2 Ti2 Ti1 37.30(10) . .
Ti3 Ti2 Ti1 68.69(4) 2_756 .
O41 Ti3 O2 100.27(19) . 2_756
O41 Ti3 O1 99.91(19) . .
O2 Ti3 O1 102.01(16) 2_756 .
O41 Ti3 O32 94.1(2) . 2_756
O2 Ti3 O32 89.47(19) 2_756 2_756
O1 Ti3 O32 159.9(2) . 2_756
O41 Ti3 O11 93.4(2) . .
O2 Ti3 O11 161.91(19) 2_756 .
O1 Ti3 O11 87.15(18) . .
O32 Ti3 O11 77.6(2) 2_756 .
O41 Ti3 O3 177.49(19) . .
O2 Ti3 O3 78.44(15) 2_756 .
O1 Ti3 O3 78.34(14) . .
O32 Ti3 O3 88.01(18) 2_756 .
O11 Ti3 O3 88.35(17) . .
O41 Ti3 Ti2 142.56(16) . 2_756
O2 Ti3 Ti2 43.85(11) 2_756 2_756
O1 Ti3 Ti2 98.62(10) . 2_756
O32 Ti3 Ti2 78.16(15) 2_756 2_756
O11 Ti3 Ti2 119.84(15) . 2_756
O3 Ti3 Ti2 36.78(10) . 2_756
O41 Ti3 Ti1 141.84(16) . .
O2 Ti3 Ti1 99.17(11) 2_756 .
O1 Ti3 Ti1 43.75(11) . .
O32 Ti3 Ti1 118.58(16) 2_756 .
O11 Ti3 Ti1 76.56(15) . .
O3 Ti3 Ti1 36.99(10) . .
Ti2 Ti3 Ti1 68.64(4) 2_756 .
Ti2 O1 Ti3 135.3(2) . .
Ti2 O1 Ti1 100.08(15) . .
Ti3 O1 Ti1 99.22(16) . .
Ti3 O2 Ti1 135.6(2) 2_756 .
Ti3 O2 Ti2 99.51(16) 2_756 .
Ti1 O2 Ti2 99.07(15) . .
Ti2 O3 Ti1 135.1(2) 2_756 .
Ti2 O3 Ti3 100.37(16) 2_756 .
Ti1 O3 Ti3 100.24(16) . .
C13 O11 Ti3 130.5(5) . .
C13 O12 Ti1 131.1(5) . .
O12 C13 O11 123.9(7) . .
O12 C13 C14 118.2(8) . .
O11 C13 C14 117.7(8) . .
C15 C14 C13 107.5(12) . .
C15 C14 C20 36.6(16) . .
C13 C14 C20 112.4(13) . .
C15 C14 C18 136.8(15) . .
C13 C14 C18 111.9(11) . .
C20 C14 C18 109(2) . .
C15 C14 C17 104(2) . .
C13 C14 C17 109.5(12) . .
C20 C14 C17 130(2) . .
C18 C14 C17 79(2) . .
C15 C14 C19 67(2) . .
C13 C14 C19 103.4(18) . .
C20 C14 C19 102(3) . .
C18 C14 C19 118(2) . .
C17 C14 C19 41.3(17) . .
C15 C14 C16 99.0(17) . .
C13 C14 C16 103.0(10) . .
C20 C14 C16 62.4(17) . .
C18 C14 C16 56(2) . .
C17 C14 C16 131(2) . .
C19 C14 C16 153(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 C20 H20A 109.5 . .
C14 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C14 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 O21 Ti2 129.5(5) . .
C23 O22 Ti1 130.3(5) . .
O22 C23 O21 125.2(7) . .
O22 C23 C24 116.7(9) . .
O21 C23 C24 118.0(9) . .
C27 C24 C30 61(3) . .
C27 C24 C29 142(2) . .
C30 C24 C29 130(4) . .
C27 C24 C25 125.3(17) . .
C30 C24 C25 67(3) . .
C29 C24 C25 68(2) . .
C27 C24 C23 108.3(16) . .
C30 C24 C23 119(3) . .
C29 C24 C23 96.4(18) . .
C25 C24 C23 110.4(9) . .
C27 C24 C28 49.8(17) . .
C30 C24 C28 104(3) . .
C29 C24 C28 96(2) . .
C25 C24 C28 138.6(14) . .
C23 C24 C28 108.9(13) . .
C27 C24 C26 105.3(19) . .
C30 C24 C26 137(3) . .
C29 C24 C26 39(2) . .
C25 C24 C26 101.3(15) . .
C23 C24 C26 103.9(11) . .
C28 C24 C26 56.4(15) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 C71 88.3(19) . .
C24 C27 H27A 113.9 . .
C71 C27 H27A 113.9 . .
C24 C27 H27B 113.9 . .
C71 C27 H27B 113.9 . .
H27A C27 H27B 111.1 . .
C27 C71 H71A 109.5 . .
C27 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C27 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C24 C30 H30A 109.5 . .
C24 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C24 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 O31 Ti2 129.0(5) . .
C33 O32 Ti3 129.8(5) . 2_756
O32 C33 O31 125.6(7) . .
O32 C33 C34 117.4(9) . .
O31 C33 C34 117.0(9) . .
C40 C34 C35 73.7(18) . .
C40 C34 C39 107.2(19) . .
C35 C34 C39 137.8(19) . .
C40 C34 C37 137.6(12) . .
C35 C34 C37 101.4(19) . .
C39 C34 C37 48.7(15) . .
C40 C34 C33 112.1(11) . .
C35 C34 C33 106.1(16) . .
C39 C34 C33 111.8(15) . .
C37 C34 C33 109.7(10) . .
C40 C34 C36 61.8(18) . .
C35 C34 C36 132(2) . .
C39 C34 C36 52(2) . .
C37 C34 C36 100.0(18) . .
C33 C34 C36 105.9(14) . .
C40 C34 C38 112(2) . .
C35 C34 C38 41(2) . .
C39 C34 C38 109(3) . .
C37 C34 C38 62(2) . .
C33 C34 C38 105.5(16) . .
C36 C34 C38 148(2) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C74 C39 C34 98.5(19) . .
C74 C39 H39A 112.1 . .
C34 C39 H39A 112.1 . .
C74 C39 H39B 112.1 . .
C34 C39 H39B 112.1 . .
H39A C39 H39B 109.7 . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C34 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C74 H74A 109.5 . .
C39 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C39 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C42 O41 Ti3 145.6(11) . .
O41 C42 C43 122.9(18) . .
O41 C42 H42A 106.6 . .
C43 C42 H42A 106.6 . .
O41 C42 H42B 106.6 . .
C43 C42 H42B 106.6 . .
H42A C42 H42B 106.6 . .
C42 C43 C47 142(3) . .
C42 C43 C46 114(2) . .
C47 C43 C46 101(3) . .
C42 C43 C44 105(2) . .
C47 C43 C44 102(4) . .
C46 C43 C44 66(3) . .
C42 C43 C45 90(3) . .
C47 C43 C45 54(2) . .
C46 C43 C45 155(3) . .
C44 C43 C45 116(5) . .
C42 C43 H43 114.4 . .
C47 C43 H43 77.2 . .
C46 C43 H43 50.4 . .
C44 C43 H43 114.4 . .
C45 C43 H43 114.4 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C52 O51 Ti1 156.5(8) . .
O51 C52 C53 113.5(11) . .
O51 C52 H52A 108.9 . .
C53 C52 H52A 108.9 . .
O51 C52 H52B 108.9 . .
C53 C52 H52B 108.9 . .
H52A C52 H52B 107.7 . .
C54 C53 C55 125(2) . .
C54 C53 C52 117(2) . .
C55 C53 C52 95.1(18) . .
C54 C53 H53 106.1 . .
C55 C53 H53 106.1 . .
C52 C53 H53 106.1 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C62 O61 Ti2 166.1(11) . .
O61 C62 C63 125.8(18) . .
O61 C62 H62A 105.9 . .
C63 C62 H62A 105.9 . .
O61 C62 H62B 105.9 . .
C63 C62 H62B 105.9 . .
H62A C62 H62B 106.2 . .
C62 C63 C64 109(3) . .
C62 C63 C65 119(2) . .
C64 C63 C65 110(3) . .
C62 C63 C66 108(3) . .
C64 C63 C66 105(2) . .
C65 C63 C66 105(3) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O51 1.753(5) .
Ti1 O3 1.891(4) .
Ti1 O2 1.904(4) .
Ti1 O12 2.051(5) .
Ti1 O22 2.062(5) .
Ti1 O1 2.167(4) .
Ti1 Ti3 3.0929(15) .
Ti1 Ti2 3.1037(16) .
Ti2 O61 1.769(5) .
Ti2 O1 1.875(4) .
Ti2 O3 1.879(4) 2_756
Ti2 O21 2.070(5) .
Ti2 O31 2.073(5) .
Ti2 O2 2.169(4) .
Ti2 Ti3 3.0871(14) 2_756
Ti3 O41 1.771(4) .
Ti3 O2 1.868(4) 2_756
Ti3 O1 1.887(4) .
Ti3 O32 2.039(5) 2_756
Ti3 O11 2.082(5) .
Ti3 O3 2.134(4) .
Ti3 Ti2 3.0872(14) 2_756
O2 Ti3 1.868(4) 2_756
O3 Ti2 1.879(4) 2_756
O11 C13 1.241(8) .
O12 C13 1.220(8) .
C13 C14 1.510(11) .
C14 C15 1.511(18) .
C14 C20 1.524(17) .
C14 C18 1.525(17) .
C14 C17 1.537(16) .
C14 C19 1.54(2) .
C14 C16 1.634(17) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O21 C23 1.252(9) .
O22 C23 1.226(9) .
C23 C24 1.555(11) .
C24 C27 1.499(18) .
C24 C30 1.52(2) .
C24 C29 1.542(19) .
C24 C25 1.549(14) .
C24 C28 1.576(18) .
C24 C26 1.588(17) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C71 1.525(19) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O31 C33 1.252(9) .
O32 C33 1.236(10) .
O32 Ti3 2.039(5) 2_756
C33 C34 1.539(12) .
C34 C40 1.49(2) .
C34 C35 1.517(18) .
C34 C39 1.520(18) .
C34 C37 1.534(16) .
C34 C36 1.550(19) .
C34 C38 1.59(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 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 .
C39 C74 1.50(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
O41 C42 1.279(18) .
C42 C43 1.441(15) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C47 1.483(19) .
C43 C46 1.511(19) .
C43 C44 1.518(19) .
C43 C45 1.546(19) .
C43 H43 0.9800 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
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 .
O51 C52 1.348(12) .
C52 C53 1.493(18) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.35(3) .
C53 C55 1.488(17) .
C53 H53 0.9800 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
O61 C62 1.278(15) .
C62 C63 1.38(2) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C64 1.481(18) .
C63 C65 1.484(19) .
C63 C66 1.502(19) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 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
O51 Ti1 Ti2 O61 -168.7(3) . .
O3 Ti1 Ti2 O61 75.2(3) . .
O2 Ti1 Ti2 O61 173.4(3) . .
O12 Ti1 Ti2 O61 -17.5(3) . .
O22 Ti1 Ti2 O61 -87.2(3) . .
O1 Ti1 Ti2 O61 18.6(3) . .
Ti3 Ti1 Ti2 O61 43.4(3) . .
O51 Ti1 Ti2 O1 172.7(3) . .
O3 Ti1 Ti2 O1 56.64(18) . .
O2 Ti1 Ti2 O1 154.9(2) . .
O12 Ti1 Ti2 O1 -36.1(2) . .
O22 Ti1 Ti2 O1 -105.7(2) . .
Ti3 Ti1 Ti2 O1 24.87(15) . .
O51 Ti1 Ti2 O3 74.0(3) . 2_756
O3 Ti1 Ti2 O3 -42.1(2) . 2_756
O2 Ti1 Ti2 O3 56.14(18) . 2_756
O12 Ti1 Ti2 O3 -134.8(2) . 2_756
O22 Ti1 Ti2 O3 155.56(19) . 2_756
O1 Ti1 Ti2 O3 -98.72(19) . 2_756
Ti3 Ti1 Ti2 O3 -73.85(12) . 2_756
O51 Ti1 Ti2 O21 -85.9(3) . .
O3 Ti1 Ti2 O21 158.04(19) . .
O2 Ti1 Ti2 O21 -103.7(2) . .
O12 Ti1 Ti2 O21 65.3(2) . .
O22 Ti1 Ti2 O21 -4.3(2) . .
O1 Ti1 Ti2 O21 101.4(2) . .
Ti3 Ti1 Ti2 O21 126.27(15) . .
O51 Ti1 Ti2 O31 -18.1(3) . .
O3 Ti1 Ti2 O31 -134.1(2) . .
O2 Ti1 Ti2 O31 -35.9(2) . .
O12 Ti1 Ti2 O31 133.2(2) . .
O22 Ti1 Ti2 O31 63.5(2) . .
O1 Ti1 Ti2 O31 169.3(2) . .
Ti3 Ti1 Ti2 O31 -165.87(18) . .
O51 Ti1 Ti2 O2 17.8(3) . .
O3 Ti1 Ti2 O2 -98.22(19) . .
O12 Ti1 Ti2 O2 169.0(2) . .
O22 Ti1 Ti2 O2 99.4(2) . .
O1 Ti1 Ti2 O2 -154.9(2) . .
Ti3 Ti1 Ti2 O2 -129.99(15) . .
O51 Ti1 Ti2 Ti3 42.4(2) . 2_756
O3 Ti1 Ti2 Ti3 -73.63(11) . 2_756
O2 Ti1 Ti2 Ti3 24.59(15) . 2_756
O12 Ti1 Ti2 Ti3 -166.38(18) . 2_756
O22 Ti1 Ti2 Ti3 124.00(14) . 2_756
O1 Ti1 Ti2 Ti3 -130.28(15) . 2_756
Ti3 Ti1 Ti2 Ti3 -105.40(3) . 2_756
O51 Ti1 Ti3 O41 168.0(3) . .
O3 Ti1 Ti3 O41 -176.4(3) . .
O2 Ti1 Ti3 O41 -78.9(3) . .
O12 Ti1 Ti3 O41 81.9(3) . .
O22 Ti1 Ti3 O41 12.9(3) . .
O1 Ti1 Ti3 O41 -22.0(3) . .
Ti2 Ti1 Ti3 O41 -46.6(3) . .
O51 Ti1 Ti3 O2 -72.1(3) . 2_756
O3 Ti1 Ti3 O2 -56.51(19) . 2_756
O2 Ti1 Ti3 O2 41.0(2) . 2_756
O12 Ti1 Ti3 O2 -158.3(2) . 2_756
O22 Ti1 Ti3 O2 132.7(2) . 2_756
O1 Ti1 Ti3 O2 97.8(2) . 2_756
Ti2 Ti1 Ti3 O2 73.27(12) . 2_756
O51 Ti1 Ti3 O1 -169.9(3) . .
O3 Ti1 Ti3 O1 -154.3(2) . .
O2 Ti1 Ti3 O1 -56.84(19) . .
O12 Ti1 Ti3 O1 103.9(2) . .
O22 Ti1 Ti3 O1 34.9(2) . .
Ti2 Ti1 Ti3 O1 -24.55(15) . .
O51 Ti1 Ti3 O32 22.3(3) . 2_756
O3 Ti1 Ti3 O32 37.9(2) . 2_756
O2 Ti1 Ti3 O32 135.4(2) . 2_756
O12 Ti1 Ti3 O32 -63.8(2) . 2_756
O22 Ti1 Ti3 O32 -132.9(2) . 2_756
O1 Ti1 Ti3 O32 -167.7(2) . 2_756
Ti2 Ti1 Ti3 O32 167.71(18) . 2_756
O51 Ti1 Ti3 O11 89.9(3) . .
O3 Ti1 Ti3 O11 105.6(2) . .
O2 Ti1 Ti3 O11 -156.96(19) . .
O12 Ti1 Ti3 O11 3.8(2) . .
O22 Ti1 Ti3 O11 -65.2(2) . .
O1 Ti1 Ti3 O11 -100.1(2) . .
Ti2 Ti1 Ti3 O11 -124.66(15) . .
O51 Ti1 Ti3 O3 -15.6(3) . .
O2 Ti1 Ti3 O3 97.5(2) . .
O12 Ti1 Ti3 O3 -101.8(2) . .
O22 Ti1 Ti3 O3 -170.8(2) . .
O1 Ti1 Ti3 O3 154.3(2) . .
Ti2 Ti1 Ti3 O3 129.79(16) . .
O51 Ti1 Ti3 Ti2 -40.1(2) . 2_756
O3 Ti1 Ti3 Ti2 -24.44(16) . 2_756
O2 Ti1 Ti3 Ti2 73.05(11) . 2_756
O12 Ti1 Ti3 Ti2 -126.19(16) . 2_756
O22 Ti1 Ti3 Ti2 164.79(19) . 2_756
O1 Ti1 Ti3 Ti2 129.89(16) . 2_756
Ti2 Ti1 Ti3 Ti2 105.34(4) . 2_756
O61 Ti2 O1 Ti3 77.3(3) . .
O3 Ti2 O1 Ti3 -24.9(3) 2_756 .
O21 Ti2 O1 Ti3 172.7(3) . .
O31 Ti2 O1 Ti3 -144.2(5) . .
O2 Ti2 O1 Ti3 -99.1(3) . .
Ti3 Ti2 O1 Ti3 -68.3(3) 2_756 .
Ti1 Ti2 O1 Ti3 -114.3(3) . .
O61 Ti2 O1 Ti1 -168.41(18) . .
O3 Ti2 O1 Ti1 89.42(16) 2_756 .
O21 Ti2 O1 Ti1 -72.99(18) . .
O31 Ti2 O1 Ti1 -29.9(6) . .
O2 Ti2 O1 Ti1 15.23(13) . .
Ti3 Ti2 O1 Ti1 45.96(12) 2_756 .
O41 Ti3 O1 Ti2 -79.0(3) . .
O2 Ti3 O1 Ti2 23.8(3) 2_756 .
O32 Ti3 O1 Ti2 147.4(5) 2_756 .
O11 Ti3 O1 Ti2 -171.9(3) . .
O3 Ti3 O1 Ti2 99.2(3) . .
Ti2 Ti3 O1 Ti2 68.3(3) 2_756 .
Ti1 Ti3 O1 Ti2 114.6(3) . .
O41 Ti3 O1 Ti1 166.39(18) . .
O2 Ti3 O1 Ti1 -90.77(17) 2_756 .
O32 Ti3 O1 Ti1 32.8(6) 2_756 .
O11 Ti3 O1 Ti1 73.47(18) . .
O3 Ti3 O1 Ti1 -15.43(13) . .
Ti2 Ti3 O1 Ti1 -46.28(13) 2_756 .
O51 Ti1 O1 Ti2 -51.0(17) . .
O3 Ti1 O1 Ti2 -121.99(17) . .
O2 Ti1 O1 Ti2 -17.45(15) . .
O12 Ti1 O1 Ti2 149.0(2) . .
O22 Ti1 O1 Ti2 69.97(19) . .
Ti3 Ti1 O1 Ti2 -139.5(2) . .
O51 Ti1 O1 Ti3 88.6(16) . .
O3 Ti1 O1 Ti3 17.54(15) . .
O2 Ti1 O1 Ti3 122.08(17) . .
O12 Ti1 O1 Ti3 -71.50(19) . .
O22 Ti1 O1 Ti3 -150.5(2) . .
Ti2 Ti1 O1 Ti3 139.5(2) . .
O51 Ti1 O2 Ti3 77.9(3) . 2_756
O3 Ti1 O2 Ti3 -24.4(3) . 2_756
O12 Ti1 O2 Ti3 -143.8(5) . 2_756
O22 Ti1 O2 Ti3 171.7(3) . 2_756
O1 Ti1 O2 Ti3 -98.7(3) . 2_756
Ti3 Ti1 O2 Ti3 -67.7(3) . 2_756
Ti2 Ti1 O2 Ti3 -113.7(3) . 2_756
O51 Ti1 O2 Ti2 -168.42(17) . .
O3 Ti1 O2 Ti2 89.36(16) . .
O12 Ti1 O2 Ti2 -30.1(6) . .
O22 Ti1 O2 Ti2 -74.54(18) . .
O1 Ti1 O2 Ti2 14.98(12) . .
Ti3 Ti1 O2 Ti2 46.02(12) . .
O61 Ti2 O2 Ti3 64(3) . 2_756
O1 Ti2 O2 Ti3 122.15(17) . 2_756
O3 Ti2 O2 Ti3 16.86(15) 2_756 2_756
O21 Ti2 O2 Ti3 -149.1(2) . 2_756
O31 Ti2 O2 Ti3 -71.21(19) . 2_756
Ti1 Ti2 O2 Ti3 139.5(2) . 2_756
O61 Ti2 O2 Ti1 -76(3) . .
O1 Ti2 O2 Ti1 -17.34(15) . .
O3 Ti2 O2 Ti1 -122.63(17) 2_756 .
O21 Ti2 O2 Ti1 71.40(19) . .
O31 Ti2 O2 Ti1 149.3(2) . .
Ti3 Ti2 O2 Ti1 -139.5(2) 2_756 .
O51 Ti1 O3 Ti2 -73.5(3) . 2_756
O2 Ti1 O3 Ti2 25.9(3) . 2_756
O12 Ti1 O3 Ti2 -170.8(3) . 2_756
O22 Ti1 O3 Ti2 142.6(6) . 2_756
O1 Ti1 O3 Ti2 100.7(3) . 2_756
Ti3 Ti1 O3 Ti2 116.2(3) . 2_756
Ti2 Ti1 O3 Ti2 70.1(3) . 2_756
O51 Ti1 O3 Ti3 170.38(18) . .
O2 Ti1 O3 Ti3 -90.21(16) . .
O12 Ti1 O3 Ti3 73.01(19) . .
O22 Ti1 O3 Ti3 26.4(7) . .
O1 Ti1 O3 Ti3 -15.50(14) . .
Ti2 Ti1 O3 Ti3 -46.10(13) . .
O41 Ti3 O3 Ti2 -76(4) . 2_756
O2 Ti3 O3 Ti2 -17.11(16) 2_756 2_756
O1 Ti3 O3 Ti2 -122.12(18) . 2_756
O32 Ti3 O3 Ti2 72.75(19) 2_756 2_756
O11 Ti3 O3 Ti2 150.4(2) . 2_756
Ti1 Ti3 O3 Ti2 -139.9(2) . 2_756
O41 Ti3 O3 Ti1 64(4) . .
O2 Ti3 O3 Ti1 122.82(18) 2_756 .
O1 Ti3 O3 Ti1 17.81(16) . .
O32 Ti3 O3 Ti1 -147.3(2) 2_756 .
O11 Ti3 O3 Ti1 -69.62(19) . .
Ti2 Ti3 O3 Ti1 139.9(2) 2_756 .
O41 Ti3 O11 C13 -147.6(7) . .
O2 Ti3 O11 C13 73.4(9) 2_756 .
O1 Ti3 O11 C13 -47.8(7) . .
O32 Ti3 O11 C13 118.9(7) 2_756 .
O3 Ti3 O11 C13 30.6(7) . .
Ti2 Ti3 O11 C13 50.5(7) 2_756 .
Ti1 Ti3 O11 C13 -4.8(7) . .
O51 Ti1 O12 C13 -147.9(7) . .
O3 Ti1 O12 C13 -47.4(7) . .
O2 Ti1 O12 C13 73.9(9) . .
O22 Ti1 O12 C13 119.3(7) . .
O1 Ti1 O12 C13 30.0(7) . .
Ti3 Ti1 O12 C13 -5.8(7) . .
Ti2 Ti1 O12 C13 50.6(8) . .
Ti1 O12 C13 O11 4.4(13) . .
Ti1 O12 C13 C14 -170.6(6) . .
Ti3 O11 C13 O12 2.6(13) . .
Ti3 O11 C13 C14 177.6(6) . .
O12 C13 C14 C15 -157.3(16) . .
O11 C13 C14 C15 27.5(18) . .
O12 C13 C14 C20 164(2) . .
O11 C13 C14 C20 -11(2) . .
O12 C13 C14 C18 41(3) . .
O11 C13 C14 C18 -134(3) . .
O12 C13 C14 C17 -45(2) . .
O11 C13 C14 C17 140(2) . .
O12 C13 C14 C19 -87(2) . .
O11 C13 C14 C19 97(2) . .
O12 C13 C14 C16 98.8(17) . .
O11 C13 C14 C16 -76.5(18) . .
O61 Ti2 O21 C23 147.2(7) . .
O1 Ti2 O21 C23 48.0(7) . .
O3 Ti2 O21 C23 -73.5(9) 2_756 .
O31 Ti2 O21 C23 -118.8(7) . .
O2 Ti2 O21 C23 -30.5(7) . .
Ti3 Ti2 O21 C23 -50.9(7) 2_756 .
Ti1 Ti2 O21 C23 5.6(6) . .
O51 Ti1 O22 C23 146.0(7) . .
O3 Ti1 O22 C23 -69.5(10) . .
O2 Ti1 O22 C23 49.1(7) . .
O12 Ti1 O22 C23 -117.2(7) . .
O1 Ti1 O22 C23 -28.8(7) . .
Ti3 Ti1 O22 C23 -48.9(7) . .
Ti2 Ti1 O22 C23 6.2(7) . .
Ti1 O22 C23 O21 -4.4(13) . .
Ti1 O22 C23 C24 177.3(6) . .
Ti2 O21 C23 O22 -3.4(13) . .
Ti2 O21 C23 C24 174.9(6) . .
O22 C23 C24 C27 128.1(17) . .
O21 C23 C24 C27 -50.3(19) . .
O22 C23 C24 C30 62(4) . .
O21 C23 C24 C30 -117(4) . .
O22 C23 C24 C29 -81(3) . .
O21 C23 C24 C29 101(3) . .
O22 C23 C24 C25 -12.4(15) . .
O21 C23 C24 C25 169.2(11) . .
O22 C23 C24 C28 -179.2(18) . .
O21 C23 C24 C28 2(2) . .
O22 C23 C24 C26 -120.4(15) . .
O21 C23 C24 C26 61.3(17) . .
C30 C24 C27 C71 40(3) . .
C29 C24 C27 C71 159(4) . .
C25 C24 C27 C71 60(2) . .
C23 C24 C27 C71 -73(2) . .
C28 C24 C27 C71 -173(3) . .
C26 C24 C27 C71 175.9(17) . .
O61 Ti2 O31 C33 -144.1(7) . .
O1 Ti2 O31 C33 76.9(9) . .
O3 Ti2 O31 C33 -44.4(7) 2_756 .
O21 Ti2 O31 C33 121.3(8) . .
O2 Ti2 O31 C33 32.9(7) . .
Ti3 Ti2 O31 C33 -2.4(7) 2_756 .
Ti1 Ti2 O31 C33 53.8(8) . .
Ti3 O32 C33 O31 3.2(14) 2_756 .
Ti3 O32 C33 C34 -176.5(7) 2_756 .
Ti2 O31 C33 O32 0.8(14) . .
Ti2 O31 C33 C34 -179.4(7) . .
O32 C33 C34 C40 -172.3(16) . .
O31 C33 C34 C40 7.9(19) . .
O32 C33 C34 C35 -94(2) . .
O31 C33 C34 C35 86(2) . .
O32 C33 C34 C39 67(2) . .
O31 C33 C34 C39 -112.5(19) . .
O32 C33 C34 C37 15.0(18) . .
O31 C33 C34 C37 -164.8(15) . .
O32 C33 C34 C36 122(2) . .
O31 C33 C34 C36 -58(2) . .
O32 C33 C34 C38 -51(3) . .
O31 C33 C34 C38 130(3) . .
C40 C34 C39 C74 -60(2) . .
C35 C34 C39 C74 -144(3) . .
C37 C34 C39 C74 161(3) . .
C33 C34 C39 C74 64(2) . .
C36 C34 C39 C74 -30.1(16) . .
C38 C34 C39 C74 180(2) . .
O2 Ti3 O41 C42 -159.2(16) 2_756 .
O1 Ti3 O41 C42 -54.9(16) . .
O32 Ti3 O41 C42 110.6(16) 2_756 .
O11 Ti3 O41 C42 32.7(16) . .
O3 Ti3 O41 C42 -100(4) . .
Ti2 Ti3 O41 C42 -173.5(15) 2_756 .
Ti1 Ti3 O41 C42 -39.7(17) . .
Ti3 O41 C42 C43 -125(2) . .
O41 C42 C43 C47 -176(5) . .
O41 C42 C43 C46 -19(4) . .
O41 C42 C43 C44 51(5) . .
O41 C42 C43 C45 168(3) . .
O3 Ti1 O51 C52 119.9(15) . .
O2 Ti1 O51 C52 17.1(15) . .
O12 Ti1 O51 C52 -150.0(15) . .
O22 Ti1 O51 C52 -70.6(15) . .
O1 Ti1 O51 C52 50(2) . .
Ti3 Ti1 O51 C52 130.7(15) . .
Ti2 Ti1 O51 C52 4.8(16) . .
Ti1 O51 C52 C53 87(2) . .
O51 C52 C53 C54 52(3) . .
O51 C52 C53 C55 -174.3(19) . .
O1 Ti2 O61 C62 171(4) . .
O3 Ti2 O61 C62 -85(4) 2_756 .
O21 Ti2 O61 C62 82(4) . .
O31 Ti2 O61 C62 4(4) . .
O2 Ti2 O61 C62 -131(4) . .
Ti3 Ti2 O61 C62 -72(4) 2_756 .
Ti1 Ti2 O61 C62 158(4) . .
Ti2 O61 C62 C63 -80(4) . .
O61 C62 C63 C64 164(2) . .
O61 C62 C63 C65 37(5) . .
O61 C62 C63 C66 -83(3) . .
