#------------------------------------------------------------------------------
#$Date: 2021-07-25 07:21:25 +0300 (Sun, 25 Jul 2021) $
#$Revision: 267740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243265.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_7243265
loop_
_publ_author_name
'Kazimierczuk, Katarzyna'
'Milanesio, Marco'
'Dołęga, Anna'
'Palin, Luca'
'Walencik, Maja'
'Jurkowski, Michał'
'Conterosito, Eleonora'
_publ_section_title
;
 Solvothermal synthesis and structural characterization of three
 polyoxotitanium-organic acid clusters
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              25068
_journal_page_last               25078
_journal_paper_doi               10.1039/D0RA09691A
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C46 H84 O16 Ti4'
_chemical_formula_sum            'C46 H84 O16 Ti4'
_chemical_formula_weight         1084.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2020-04-24
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.56(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.216(6)
_cell_length_b                   19.637(5)
_cell_length_c                   23.021(11)
_cell_measurement_reflns_used    21754
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.68
_cell_measurement_wavelength     0.71073
_cell_volume                     5446(4)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28207
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.732
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.169
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+7.7242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0
_reflns_number_gt                8156
_reflns_number_total             10598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09691a2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.38774(4) 0.65430(2) 0.34344(2) 0.01373(12) Uani 1 1 d . . . . .
Ti2 Ti 0.46716(4) 0.76452(3) 0.44521(2) 0.01598(13) Uani 1 1 d . . . . .
Ti3 Ti 0.54202(4) 0.75323(3) 0.28521(2) 0.01497(13) Uani 1 1 d . . . . .
Ti4 Ti 0.62521(4) 0.65826(3) 0.39664(2) 0.01547(13) Uani 1 1 d . . . . .
O1 O 0.27754(15) 0.73487(10) 0.30847(8) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.39197(16) 0.80351(10) 0.26823(9) 0.0184(4) Uani 1 1 d . . . . .
O3 O 0.27708(15) 0.59381(10) 0.32819(9) 0.0178(4) Uani 1 1 d . . . . .
O4 O 0.35165(15) 0.69204(10) 0.41980(8) 0.0162(4) Uani 1 1 d . . . . .
O5 O 0.43823(16) 0.66784(10) 0.26736(8) 0.0167(4) Uani 1 1 d . . . . .
O6 O 0.50743(15) 0.60031(10) 0.37248(8) 0.0175(4) Uani 1 1 d . . . . .
O7 O 0.50528(14) 0.72898(9) 0.36608(8) 0.0138(4) Uani 1 1 d . . . . .
O8 O 0.44879(17) 0.77502(11) 0.52090(9) 0.0247(5) Uani 1 1 d . . . . .
O9 O 0.61482(16) 0.81604(10) 0.45748(9) 0.0202(4) Uani 1 1 d . . . . .
O10 O 0.57235(16) 0.68183(10) 0.46998(8) 0.0185(4) Uani 1 1 d . . . . .
O11 O 0.61378(17) 0.83054(10) 0.30820(9) 0.0227(5) Uani 1 1 d . . . . .
O12 O 0.56375(17) 0.75480(11) 0.20965(9) 0.0227(4) Uani 1 1 d . . . . .
O13 O 0.66024(15) 0.68381(10) 0.31730(8) 0.0181(4) Uani 1 1 d . . . . .
O14 O 0.73364(16) 0.74407(10) 0.42403(9) 0.0204(4) Uani 1 1 d . . . . .
O15 O 0.73710(16) 0.60067(10) 0.42045(9) 0.0229(5) Uani 1 1 d . . . . .
O16 O 0.39674(17) 0.83895(10) 0.41437(9) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.2963(2) 0.78507(14) 0.27810(12) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.1988(2) 0.82706(14) 0.25030(13) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.2113(2) 0.88473(15) 0.21780(13) 0.0216(6) Uani 1 1 d . . . . .
H3 H 0.283653 0.899442 0.213596 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1199(3) 0.92138(16) 0.19128(14) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.130081 0.960922 0.169009 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0133(3) 0.90092(16) 0.19689(15) 0.0288(7) Uani 1 1 d . . . . .
C6 C 0.0006(3) 0.84420(18) 0.23066(17) 0.0352(8) Uani 1 1 d . . . . .
H6 H -0.071683 0.830191 0.235591 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0913(3) 0.80786(16) 0.25717(16) 0.0302(7) Uani 1 1 d . . . . .
H7 H 0.080959 0.769195 0.280471 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0870(3) 0.9391(2) 0.1645(2) 0.0517(11) Uani 1 1 d . . . . .
H8A H -0.064253 0.984614 0.153841 0.078 Uiso 1 1 calc R U . . .
H8B H -0.143213 0.943127 0.190163 0.078 Uiso 1 1 calc R U . . .
H8C H -0.118168 0.914046 0.128766 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1756(2) 0.55807(15) 0.31209(14) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.18267 0.527972 0.277868 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1538(3) 0.51312(16) 0.36291(16) 0.0290(7) Uani 1 1 d . . . . .
H10A H 0.218106 0.483609 0.375353 0.044 Uiso 1 1 calc R U . . .
H10B H 0.087936 0.48501 0.350042 0.044 Uiso 1 1 calc R U . . .
H10C H 0.141327 0.541827 0.396014 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0803(3) 0.60760(17) 0.29296(15) 0.0287(7) Uani 1 1 d . . . . .
H11A H 0.072965 0.63832 0.325649 0.043 Uiso 1 1 calc R U . . .
H11B H 0.011071 0.582061 0.281716 0.043 Uiso 1 1 calc R U . . .
H11C H 0.095514 0.634273 0.259215 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2506(2) 0.67795(17) 0.44256(14) 0.0245(7) Uani 1 1 d . . . . .
H12 H 0.203836 0.64819 0.413082 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2762(3) 0.6379(2) 0.49873(16) 0.0391(9) Uani 1 1 d . . . . .
H13A H 0.310877 0.594522 0.49099 0.059 Uiso 1 1 calc R U . . .
H13B H 0.207329 0.628994 0.513992 0.059 Uiso 1 1 calc R U . . .
H13C H 0.327194 0.663921 0.527857 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1857(3) 0.7417(2) 0.44767(19) 0.0433(9) Uani 1 1 d . . . . .
H14A H 0.230784 0.773533 0.474436 0.065 Uiso 1 1 calc R U . . .
H14B H 0.117887 0.730605 0.463189 0.065 Uiso 1 1 calc R U . . .
H14C H 0.166047 0.762741 0.40873 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4121(3) 0.63304(16) 0.21180(13) 0.0249(7) Uani 1 1 d . . . . .
H15 H 0.467785 0.647397 0.186902 0.03 Uiso 1 1 calc R U . . .
C16 C 0.4220(3) 0.55762(17) 0.22011(17) 0.0388(9) Uani 1 1 d . . . . .
H16A H 0.493361 0.546834 0.244681 0.058 Uiso 1 1 calc R U . . .
H16B H 0.417836 0.535453 0.181667 0.058 Uiso 1 1 calc R U . . .
H16C H 0.361395 0.541165 0.239436 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2984(3) 0.6544(2) 0.18028(16) 0.0441(10) Uani 1 1 d . . . . .
H17A H 0.242495 0.643285 0.2048 0.066 Uiso 1 1 calc R U . . .
H17B H 0.281203 0.630179 0.142656 0.066 Uiso 1 1 calc R U . . .
H17C H 0.297929 0.703593 0.173013 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4596(5) 0.8264(3) 0.56548(19) 0.0645(14) Uani 1 1 d . . . . .
H18 H 0.518105 0.858309 0.556098 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3589(4) 0.8675(3) 0.5626(2) 0.0689(14) Uani 1 1 d . . . . .
H19A H 0.336572 0.884714 0.522434 0.103 Uiso 1 1 calc R U . . .
H19B H 0.373419 0.905852 0.58999 0.103 Uiso 1 1 calc R U . . .
H19C H 0.299204 0.839285 0.573442 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5035(5) 0.7976(4) 0.6227(2) 0.110(3) Uani 1 1 d . . . . .
H20A H 0.44859 0.766526 0.63478 0.165 Uiso 1 1 calc R U . . .
H20B H 0.519492 0.834293 0.651728 0.165 Uiso 1 1 calc R U . . .
H20C H 0.571887 0.772494 0.620263 0.165 Uiso 1 1 calc R U . . .
C21 C 0.7118(2) 0.79648(15) 0.45091(12) 0.0185(6) Uani 1 1 d . . . . .
C22 C 0.8065(2) 0.84012(15) 0.47938(13) 0.0210(6) Uani 1 1 d . . . . .
C23 C 0.7890(3) 0.89562(17) 0.51377(14) 0.0267(7) Uani 1 1 d . . . . .
H23 H 0.715247 0.908301 0.517083 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8770(3) 0.93294(17) 0.54340(15) 0.0310(7) Uani 1 1 d . . . . .
H24 H 0.862904 0.970569 0.56703 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9853(3) 0.91599(18) 0.53898(15) 0.0321(8) Uani 1 1 d . . . . .
C26 C 1.0039(3) 0.86195(19) 0.50329(18) 0.0394(9) Uani 1 1 d . . . . .
H26 H 1.07765 0.850626 0.498897 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9154(3) 0.82394(18) 0.47369(16) 0.0324(8) Uani 1 1 d . . . . .
H27 H 0.929386 0.786799 0.449518 0.039 Uiso 1 1 calc R U . . .
C28 C 1.0821(4) 0.9539(2) 0.5747(2) 0.0531(11) Uani 1 1 d . . . . .
H28A H 1.057799 0.999347 0.584649 0.08 Uiso 1 1 calc R U . . .
H28B H 1.142278 0.958077 0.551606 0.08 Uiso 1 1 calc R U . . .
H28C H 1.1088 0.928619 0.61106 0.08 Uiso 1 1 calc R U . . .
C29 C 0.5940(3) 0.65026(16) 0.52702(13) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.537553 0.667579 0.550273 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5795(3) 0.57376(17) 0.52116(16) 0.0344(8) Uani 1 1 d . . . . .
H30A H 0.507152 0.563573 0.497351 0.052 Uiso 1 1 calc R U . . .
H30B H 0.583357 0.553502 0.560357 0.052 Uiso 1 1 calc R U . . .
H30C H 0.638558 0.554766 0.501998 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7077(3) 0.6715(2) 0.55894(14) 0.0337(8) Uani 1 1 d . . . . .
H31A H 0.711044 0.721265 0.562005 0.053(13) Uiso 1 1 calc R . . . .
H31B H 0.764742 0.655425 0.536924 0.079 Uiso 1 1 calc R U . . .
H31C H 0.720578 0.65156 0.598512 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6381(6) 0.8981(3) 0.3238(3) 0.036(2) Uani 0.556(10) 1 d . . P A 1
H32 H 0.611886 0.911467 0.361092 0.043 Uiso 0.556(10) 1 calc R U P A 1
C33 C 0.5798(9) 0.9417(6) 0.2679(5) 0.0434(12) Uani 0.556(10) 1 d . . P A 1
H33A H 0.604816 0.924935 0.23218 0.065 Uiso 0.556(10) 1 calc R U P A 1
H33B H 0.600165 0.989815 0.273767 0.065 Uiso 0.556(10) 1 calc R U P A 1
H33C H 0.499024 0.936995 0.263629 0.065 Uiso 0.556(10) 1 calc R U P A 1
C34 C 0.7584(14) 0.9150(7) 0.3244(11) 0.0434(12) Uani 0.556(10) 1 d . . P A 1
H34A H 0.804854 0.885106 0.352473 0.065 Uiso 0.556(10) 1 calc R U P A 1
H34B H 0.772084 0.962534 0.336308 0.065 Uiso 0.556(10) 1 calc R U P A 1
H34C H 0.776661 0.908181 0.28497 0.065 Uiso 0.556(10) 1 calc R U P A 1
C32A C 0.6695(6) 0.8847(3) 0.2855(3) 0.023(2) Uani 0.444(10) 1 d . . P A 2
H32A H 0.686377 0.875845 0.245077 0.027 Uiso 0.444(10) 1 calc R U P A 2
C33A C 0.5648(12) 0.9492(8) 0.2875(6) 0.0434(12) Uani 0.444(10) 1 d . . P A 2
H33D H 0.543248 0.968689 0.248035 0.065 Uiso 0.444(10) 1 calc R U P A 2
H33E H 0.594623 0.985134 0.315117 0.065 Uiso 0.444(10) 1 calc R U P A 2
H33F H 0.499678 0.928638 0.300282 0.065 Uiso 0.444(10) 1 calc R U P A 2
C34A C 0.7691(18) 0.9051(9) 0.3291(15) 0.0434(12) Uani 0.444(10) 1 d . . P A 2
H34D H 0.745111 0.92166 0.365176 0.065 Uiso 0.444(10) 1 calc R U P A 2
H34E H 0.809291 0.941356 0.312329 0.065 Uiso 0.444(10) 1 calc R U P A 2
H34F H 0.81804 0.865682 0.338493 0.065 Uiso 0.444(10) 1 calc R U P A 2
C35 C 0.5508(10) 0.7642(6) 0.1476(4) 0.037(3) Uani 0.409(15) 1 d . . P B 1
H35 H 0.512447 0.724668 0.125578 0.045 Uiso 0.409(15) 1 calc R U P B 1
C36 C 0.478(2) 0.833(2) 0.1366(11) 0.073(3) Uani 0.409(15) 1 d . . P B 1
H36A H 0.401417 0.823804 0.141084 0.11 Uiso 0.409(15) 1 calc R U P B 1
H36B H 0.480019 0.850043 0.096629 0.11 Uiso 0.409(15) 1 calc R U P B 1
H36C H 0.509613 0.867858 0.165281 0.11 Uiso 0.409(15) 1 calc R U P B 1
C37 C 0.656(2) 0.7790(14) 0.1295(13) 0.073(3) Uani 0.409(15) 1 d . . P B 1
H37A H 0.711925 0.745934 0.147376 0.11 Uiso 0.409(15) 1 calc R U P B 1
H37B H 0.680246 0.825034 0.142331 0.11 Uiso 0.409(15) 1 calc R U P B 1
H37C H 0.648172 0.776143 0.086481 0.11 Uiso 0.409(15) 1 calc R U P B 1
C35A C 0.5890(7) 0.7985(5) 0.1664(4) 0.040(3) Uani 0.591(15) 1 d . . P B 2
H35A H 0.632107 0.837757 0.186307 0.048 Uiso 0.591(15) 1 calc R U P B 2
C36A C 0.4934(16) 0.8252(15) 0.1285(7) 0.073(3) Uani 0.591(15) 1 d . . P B 2
H36D H 0.450481 0.787572 0.108127 0.11 Uiso 0.591(15) 1 calc R U P B 2
H36E H 0.517419 0.855881 0.099521 0.11 Uiso 0.591(15) 1 calc R U P B 2
H36F H 0.447168 0.850336 0.152142 0.11 Uiso 0.591(15) 1 calc R U P B 2
C37A C 0.6664(17) 0.7595(9) 0.1275(8) 0.073(3) Uani 0.591(15) 1 d . . P B 2
H37D H 0.630126 0.717072 0.112339 0.11 Uiso 0.591(15) 1 calc R U P B 2
H37E H 0.737954 0.748983 0.151973 0.11 Uiso 0.591(15) 1 calc R U P B 2
H37F H 0.678346 0.788465 0.094516 0.11 Uiso 0.591(15) 1 calc R U P B 2
C38 C 0.7596(3) 0.66322(17) 0.29553(14) 0.0278(7) Uani 1 1 d . . . . .
H38 H 0.804873 0.635558 0.327269 0.040(11) Uiso 1 1 calc R . . . .
C39 C 0.7308(3) 0.6175(2) 0.24284(17) 0.0398(9) Uani 1 1 d . . . . .
H39A H 0.692589 0.576898 0.253957 0.061(14) Uiso 1 1 calc R . . . .
H39B H 0.79895 0.603963 0.228658 0.091 Uiso 1 1 calc R U . . .
H39C H 0.682161 0.641976 0.211551 0.044(11) Uiso 1 1 calc R . . . .
C40 C 0.8275(3) 0.7237(2) 0.28550(19) 0.0404(9) Uani 1 1 d . . . . .
H40A H 0.785177 0.752798 0.255177 0.061 Uiso 1 1 calc R U . . .
H40B H 0.896021 0.708744 0.272444 0.061 Uiso 1 1 calc R U . . .
H40C H 0.846089 0.749533 0.32226 0.052(13) Uiso 1 1 calc R . . . .
C41 C 0.8372(3) 0.56737(18) 0.44589(16) 0.0347(8) Uani 1 1 d . . . . .
H41 H 0.82788 0.550334 0.485703 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8570(3) 0.50695(19) 0.4088(2) 0.0468(10) Uani 1 1 d . . . . .
H42A H 0.791749 0.477126 0.403903 0.027(9) Uiso 1 1 calc R . . . .
H42B H 0.922069 0.481734 0.428303 0.041 Uiso 1 1 calc R U . . .
H42C H 0.869911 0.522616 0.370121 0.043(12) Uiso 1 1 calc R . . . .
C43 C 0.9336(3) 0.6181(2) 0.45395(18) 0.0429(9) Uani 1 1 d . . . . .
H43A H 0.944302 0.635508 0.415397 0.064 Uiso 1 1 calc R U . . .
H43B H 1.001516 0.595198 0.472916 0.064 Uiso 1 1 calc R U . . .
H43C H 0.916739 0.655992 0.47869 0.077(17) Uiso 1 1 calc R . . . .
C44 C 0.3565(17) 0.9050(13) 0.3902(11) 0.0510(13) Uani 0.358(11) 1 d D . P C 1
H44 H 0.36982 0.906971 0.348543 0.061 Uiso 0.358(11) 1 calc R U P C 1
C45 C 0.4156(15) 0.9633(7) 0.4221(6) 0.0510(13) Uani 0.358(11) 1 d D . P C 1
H45A H 0.42194 0.956011 0.464683 0.076 Uiso 0.358(11) 1 calc R U P C 1
H45B H 0.374066 1.005326 0.411115 0.076 Uiso 0.358(11) 1 calc R U P C 1
H45C H 0.490003 0.967154 0.411741 0.076 Uiso 0.358(11) 1 calc R U P C 1
C46 C 0.2317(14) 0.9033(7) 0.3888(7) 0.0510(13) Uani 0.358(11) 1 d D . P C 1
H46A H 0.201389 0.860848 0.370312 0.076 Uiso 0.358(11) 1 calc R U P C 1
H46B H 0.197406 0.942171 0.365958 0.076 Uiso 0.358(11) 1 calc R U P C 1
H46C H 0.215842 0.905836 0.429055 0.076 Uiso 0.358(11) 1 calc R U P C 1
C44A C 0.3834(10) 0.9023(7) 0.3878(6) 0.0510(13) Uani 0.642(11) 1 d D . P C 2
H44A H 0.40081 0.898286 0.347032 0.061 Uiso 0.642(11) 1 calc R U P C 2
C45A C 0.4661(8) 0.9529(4) 0.4228(3) 0.0510(13) Uani 0.642(11) 1 d D . P C 2
H45D H 0.450577 0.95698 0.463113 0.076 Uiso 0.642(11) 1 calc R U P C 2
H45E H 0.458004 0.997612 0.403633 0.076 Uiso 0.642(11) 1 calc R U P C 2
H45F H 0.542038 0.936328 0.42393 0.076 Uiso 0.642(11) 1 calc R U P C 2
C46A C 0.2641(8) 0.9276(4) 0.3837(3) 0.0510(13) Uani 0.642(11) 1 d D . P C 2
H46D H 0.213779 0.896696 0.358777 0.076 Uiso 0.642(11) 1 calc R U P C 2
H46E H 0.257948 0.973419 0.366571 0.076 Uiso 0.642(11) 1 calc R U P C 2
H46F H 0.244223 0.929065 0.423237 0.076 Uiso 0.642(11) 1 calc R U P C 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 2 0.073
-1 1 4 0.123
-1 1 1 0.159
-2 2 -3 0.096
0 -3 -1 0.123
-1 0 2 0.15
1 3 0 0.105
1 1 -1 0.121
1 -2 -2 0.194
-1 -3 0 0.151
3 -1 -5 0.194
2 -2 -1 0.155
0 0 -1 0.215
2 -2 1 0.098
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ti1 O6 102.57(9) . . ?
O3 Ti1 O5 104.66(9) . . ?
O6 Ti1 O5 93.08(9) . . ?
O3 Ti1 O4 98.46(9) . . ?
O6 Ti1 O4 99.79(9) . . ?
O5 Ti1 O4 150.37(8) . . ?
O3 Ti1 O7 174.25(8) . . ?
O6 Ti1 O7 80.77(8) . . ?
O5 Ti1 O7 79.67(8) . . ?
O4 Ti1 O7 76.26(8) . . ?
O3 Ti1 O1 90.54(9) . . ?
O6 Ti1 O1 166.57(8) . . ?
O5 Ti1 O1 80.58(8) . . ?
O4 Ti1 O1 80.92(8) . . ?
O7 Ti1 O1 86.42(8) . . ?
O3 Ti1 Ti4 139.09(7) . . ?
O6 Ti1 Ti4 36.75(6) . . ?
O5 Ti1 Ti4 86.23(7) . . ?
O4 Ti1 Ti4 88.32(7) . . ?
O7 Ti1 Ti4 44.03(5) . . ?
O1 Ti1 Ti4 130.34(6) . . ?
O3 Ti1 Ti3 144.09(7) . . ?
O6 Ti1 Ti3 90.83(7) . . ?
O5 Ti1 Ti3 40.70(6) . . ?
O4 Ti1 Ti3 112.04(6) . . ?
O7 Ti1 Ti3 39.49(5) . . ?
O1 Ti1 Ti3 76.61(6) . . ?
Ti4 Ti1 Ti3 62.98(3) . . ?
O3 Ti1 Ti2 135.68(7) . . ?
O6 Ti1 Ti2 89.87(7) . . ?
O5 Ti1 Ti2 117.11(6) . . ?
O4 Ti1 Ti2 37.24(6) . . ?
O7 Ti1 Ti2 39.03(5) . . ?
O1 Ti1 Ti2 82.64(6) . . ?
Ti4 Ti1 Ti2 61.60(3) . . ?
Ti3 Ti1 Ti2 76.48(3) . . ?
O16 Ti2 O8 99.31(10) . . ?
O16 Ti2 O4 101.22(9) . . ?
O8 Ti2 O4 99.62(9) . . ?
O16 Ti2 O9 90.32(10) . . ?
O8 Ti2 O9 93.34(10) . . ?
O4 Ti2 O9 160.93(8) . . ?
O16 Ti2 O7 95.16(9) . . ?
O8 Ti2 O7 165.46(9) . . ?
O4 Ti2 O7 75.92(8) . . ?
O9 Ti2 O7 88.07(8) . . ?
O16 Ti2 O10 168.43(10) . . ?
O8 Ti2 O10 89.71(9) . . ?
O4 Ti2 O10 84.26(8) . . ?
O9 Ti2 O10 81.87(9) . . ?
O7 Ti2 O10 76.16(8) . . ?
O16 Ti2 Ti4 132.93(8) . . ?
O8 Ti2 Ti4 126.60(7) . . ?
O4 Ti2 Ti4 82.60(6) . . ?
O9 Ti2 Ti4 78.44(6) . . ?
O7 Ti2 Ti4 39.66(5) . . ?
O10 Ti2 Ti4 37.06(6) . . ?
O16 Ti2 Ti1 101.20(8) . . ?
O8 Ti2 Ti1 135.13(8) . . ?
O4 Ti2 Ti1 37.27(6) . . ?
O9 Ti2 Ti1 125.81(6) . . ?
O7 Ti2 Ti1 38.66(5) . . ?
O10 Ti2 Ti1 76.91(6) . . ?
Ti4 Ti2 Ti1 55.13(3) . . ?
O11 Ti3 O12 97.33(10) . . ?
O11 Ti3 O13 100.25(9) . . ?
O12 Ti3 O13 98.77(9) . . ?
O11 Ti3 O7 95.70(9) . . ?
O12 Ti3 O7 166.71(9) . . ?
O13 Ti3 O7 76.28(8) . . ?
O11 Ti3 O2 91.51(9) . . ?
O12 Ti3 O2 94.45(9) . . ?
O13 Ti3 O2 160.98(8) . . ?
O7 Ti3 O2 87.79(8) . . ?
O11 Ti3 O5 170.19(9) . . ?
O12 Ti3 O5 90.32(9) . . ?
O13 Ti3 O5 84.56(8) . . ?
O7 Ti3 O5 77.02(8) . . ?
O2 Ti3 O5 81.75(8) . . ?
O11 Ti3 Ti1 134.00(7) . . ?
O12 Ti3 Ti1 127.89(7) . . ?
O13 Ti3 Ti1 82.60(6) . . ?
O7 Ti3 Ti1 39.85(5) . . ?
O2 Ti3 Ti1 78.49(6) . . ?
O5 Ti3 Ti1 37.67(6) . . ?
O11 Ti3 Ti4 100.54(8) . . ?
O12 Ti3 Ti4 134.90(7) . . ?
O13 Ti3 Ti4 37.41(6) . . ?
O7 Ti3 Ti4 38.87(5) . . ?
O2 Ti3 Ti4 125.84(6) . . ?
O5 Ti3 Ti4 78.03(6) . . ?
Ti1 Ti3 Ti4 55.46(3) . . ?
O15 Ti4 O6 102.72(10) . . ?
O15 Ti4 O10 103.28(10) . . ?
O6 Ti4 O10 93.06(9) . . ?
O15 Ti4 O13 99.74(10) . . ?
O6 Ti4 O13 98.81(9) . . ?
O10 Ti4 O13 151.04(9) . . ?
O15 Ti4 O7 175.41(9) . . ?
O6 Ti4 O7 80.67(9) . . ?
O10 Ti4 O7 79.48(8) . . ?
O13 Ti4 O7 76.54(8) . . ?
O15 Ti4 O14 90.19(9) . . ?
O6 Ti4 O14 166.70(8) . . ?
O10 Ti4 O14 80.74(8) . . ?
O13 Ti4 O14 81.85(8) . . ?
O7 Ti4 O14 86.61(8) . . ?
O15 Ti4 Ti1 139.26(7) . . ?
O6 Ti4 Ti1 36.59(6) . . ?
O10 Ti4 Ti1 85.54(7) . . ?
O13 Ti4 Ti1 88.42(7) . . ?
O7 Ti4 Ti1 44.08(5) . . ?
O14 Ti4 Ti1 130.55(6) . . ?
O15 Ti4 Ti2 141.94(7) . . ?
O6 Ti4 Ti2 91.27(7) . . ?
O10 Ti4 Ti2 39.99(6) . . ?
O13 Ti4 Ti2 113.00(6) . . ?
O7 Ti4 Ti2 40.10(5) . . ?
O14 Ti4 Ti2 76.39(6) . . ?
Ti1 Ti4 Ti2 63.28(3) . . ?
O15 Ti4 Ti3 137.68(8) . . ?
O6 Ti4 Ti3 89.42(7) . . ?
O10 Ti4 Ti3 116.55(6) . . ?
O13 Ti4 Ti3 37.98(6) . . ?
O7 Ti4 Ti3 38.57(6) . . ?
O14 Ti4 Ti3 82.97(6) . . ?
Ti1 Ti4 Ti3 61.56(3) . . ?
Ti2 Ti4 Ti3 76.59(3) . . ?
C1 O1 Ti1 128.94(18) . . ?
C1 O2 Ti3 129.83(18) . . ?
C9 O3 Ti1 167.92(18) . . ?
C12 O4 Ti2 128.83(17) . . ?
C12 O4 Ti1 124.57(17) . . ?
Ti2 O4 Ti1 105.49(9) . . ?
C15 O5 Ti1 132.13(18) . . ?
C15 O5 Ti3 126.20(17) . . ?
Ti1 O5 Ti3 101.63(9) . . ?
Ti1 O6 Ti4 106.66(10) . . ?
Ti3 O7 Ti4 102.56(9) . . ?
Ti3 O7 Ti1 100.66(8) . . ?
Ti4 O7 Ti1 91.89(8) . . ?
Ti3 O7 Ti2 146.85(10) . . ?
Ti4 O7 Ti2 100.24(8) . . ?
Ti1 O7 Ti2 102.31(8) . . ?
C18 O8 Ti2 139.6(3) . . ?
C21 O9 Ti2 130.42(19) . . ?
C29 O10 Ti4 130.42(18) . . ?
C29 O10 Ti2 126.59(18) . . ?
Ti4 O10 Ti2 102.94(9) . . ?
C32 O11 Ti3 163.2(3) . . ?
C32A O11 Ti3 140.7(4) . . ?
C35A O12 Ti3 142.1(5) . . ?
C35 O12 Ti3 164.0(5) . . ?
C38 O13 Ti4 124.30(18) . . ?
C38 O13 Ti3 130.40(18) . . ?
Ti4 O13 Ti3 104.61(9) . . ?
C21 O14 Ti4 127.72(19) . . ?
C41 O15 Ti4 167.6(2) . . ?
C44A O16 Ti2 157.9(5) . . ?
C44 O16 Ti2 170.9(10) . . ?
O1 C1 O2 125.4(3) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 122.0(3) . . ?
C7 C2 C1 119.8(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C8 121.1(3) . . ?
C4 C5 C8 120.2(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 110.0(2) . . ?
O3 C9 C11 110.6(2) . . ?
C10 C9 C11 111.7(3) . . ?
O3 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C14 111.3(3) . . ?
O4 C12 C13 110.1(2) . . ?
C14 C12 C13 114.1(3) . . ?
O4 C12 H12 107 . . ?
C14 C12 H12 107 . . ?
C13 C12 H12 107 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 110.8(3) . . ?
O5 C15 C17 110.1(3) . . ?
C16 C15 C17 112.6(3) . . ?
O5 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 C20 110.6(5) . . ?
O8 C18 C19 112.3(4) . . ?
C20 C18 C19 115.9(5) . . ?
O8 C18 H18 105.7 . . ?
C20 C18 H18 105.7 . . ?
C19 C18 H18 105.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 O9 125.7(3) . . ?
O14 C21 C22 118.3(3) . . ?
O9 C21 C22 116.1(2) . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 C21 121.2(3) . . ?
C27 C22 C21 120.5(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C28 120.5(3) . . ?
C24 C25 C28 120.7(3) . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 C30 110.2(3) . . ?
O10 C29 C31 109.8(3) . . ?
C30 C29 C31 113.6(3) . . ?
O10 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C32 C34 112.2(9) . . ?
O11 C32 C33 104.7(6) . . ?
C34 C32 C33 101.1(8) . . ?
O11 C32 H32 112.7 . . ?
C34 C32 H32 112.7 . . ?
C33 C32 H32 112.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C32A C34A 109.9(10) . . ?
O11 C32A C33A 97.5(6) . . ?
C34A C32A C33A 107.1(13) . . ?
O11 C32A H32A 113.6 . . ?
C34A C32A H32A 113.6 . . ?
C33A C32A H32A 113.6 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O12 C35 C37 111.0(13) . . ?
O12 C35 C36 103.5(11) . . ?
C37 C35 C36 106.0(16) . . ?
O12 C35 H35 111.9 . . ?
C37 C35 H35 111.9 . . ?
C36 C35 H35 111.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C35A C36A 113.9(9) . . ?
O12 C35A C37A 109.1(8) . . ?
C36A C35A C37A 109.4(12) . . ?
O12 C35A H35A 108.1 . . ?
C36A C35A H35A 108.1 . . ?
C37A C35A H35A 108.1 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O13 C38 C40 110.6(3) . . ?
O13 C38 C39 110.4(3) . . ?
C40 C38 C39 114.4(3) . . ?
O13 C38 H38 107 . . ?
C40 C38 H38 107 . . ?
C39 C38 H38 107 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 C42 109.7(3) . . ?
O15 C41 C43 110.0(3) . . ?
C42 C41 C43 112.9(3) . . ?
O15 C41 H41 108 . . ?
C42 C41 H41 108 . . ?
C43 C41 H41 108 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C44 C45 113.0(14) . . ?
O16 C44 C46 105(2) . . ?
C45 C44 C46 115.6(14) . . ?
O16 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
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 . . ?
O16 C44A C46A 111.2(10) . . ?
O16 C44A C45A 109.2(8) . . ?
C46A C44A C45A 110.9(7) . . ?
O16 C44A H44A 108.5 . . ?
C46A C44A H44A 108.5 . . ?
C45A C44A H44A 108.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O3 1.790(2) . ?
Ti1 O6 1.840(2) . ?
Ti1 O5 1.969(2) . ?
Ti1 O4 2.023(2) . ?
Ti1 O7 2.058(2) . ?
Ti1 O1 2.146(2) . ?
Ti1 Ti4 2.9565(17) . ?
Ti1 Ti3 3.1562(12) . ?
Ti1 Ti2 3.2187(12) . ?
Ti2 O16 1.783(2) . ?
Ti2 O8 1.805(2) . ?
Ti2 O4 2.021(2) . ?
Ti2 O9 2.046(2) . ?
Ti2 O7 2.075(2) . ?
Ti2 O10 2.090(2) . ?
Ti2 Ti4 3.1699(11) . ?
Ti3 O11 1.789(2) . ?
Ti3 O12 1.803(2) . ?
Ti3 O13 2.034(2) . ?
Ti3 O7 2.042(2) . ?
Ti3 O2 2.061(2) . ?
Ti3 O5 2.101(2) . ?
Ti3 Ti4 3.1977(13) . ?
Ti4 O15 1.789(2) . ?
Ti4 O6 1.846(2) . ?
Ti4 O10 1.960(2) . ?
Ti4 O13 2.008(2) . ?
Ti4 O7 2.0560(19) . ?
Ti4 O14 2.171(2) . ?
O1 C1 1.252(3) . ?
O2 C1 1.279(3) . ?
O3 C9 1.420(3) . ?
O4 C12 1.445(3) . ?
O5 C15 1.438(3) . ?
O8 C18 1.430(5) . ?
O9 C21 1.278(3) . ?
O10 C29 1.437(3) . ?
O11 C32 1.394(6) . ?
O11 C32A 1.410(7) . ?
O12 C35A 1.388(7) . ?
O12 C35 1.422(8) . ?
O13 C38 1.446(3) . ?
O14 C21 1.252(4) . ?
O15 C41 1.424(4) . ?
O16 C44A 1.383(14) . ?
O16 C44 1.46(2) . ?
C1 C2 1.502(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.400(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.95 . ?
C4 C5 1.389(5) . ?
C4 H4 0.95 . ?
C5 C6 1.382(5) . ?
C5 C8 1.521(5) . ?
C6 C7 1.372(4) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.524(4) . ?
C9 C11 1.525(4) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.497(5) . ?
C12 C13 1.502(5) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.496(5) . ?
C15 C17 1.516(5) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.452(7) . ?
C18 C19 1.463(7) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.500(4) . ?
C22 C23 1.384(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.95 . ?
C24 C25 1.385(5) . ?
C24 H24 0.95 . ?
C25 C26 1.384(5) . ?
C25 C28 1.519(5) . ?
C26 C27 1.394(5) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.516(4) . ?
C29 C31 1.518(4) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C34 1.504(19) . ?
C32 C33 1.610(14) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C32A C34A 1.50(2) . ?
C32A C33A 1.806(19) . ?
C32A H32A 1 . ?
C33A H33D 0.98 . ?
C33A H33E 0.98 . ?
C33A H33F 0.98 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C35 C37 1.45(3) . ?
C35 C36 1.62(4) . ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C35A C36A 1.43(2) . ?
C35A C37A 1.60(2) . ?
C35A H35A 1 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C37A H37D 0.98 . ?
C37A H37E 0.98 . ?
C37A H37F 0.98 . ?
C38 C40 1.489(5) . ?
C38 C39 1.503(5) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.504(5) . ?
C41 C43 1.529(5) . ?
C41 H41 1 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.48(2) . ?
C44 C46 1.52(2) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C44A C46A 1.527(11) . ?
C44A C45A 1.546(13) . ?
C44A H44A 1 . ?
C45A H45D 0.98 . ?
C45A H45E 0.98 . ?
C45A H45F 0.98 . ?
C46A H46D 0.98 . ?
C46A H46E 0.98 . ?
C46A H46F 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Ti1 O3 C9 -18E1(10) . . . . ?
O5 Ti1 O3 C9 -83.2(9) . . . . ?
O4 Ti1 O3 C9 78.1(9) . . . . ?
O1 Ti1 O3 C9 -2.8(9) . . . . ?
Ti4 Ti1 O3 C9 175.4(9) . . . . ?
Ti3 Ti1 O3 C9 -70.3(9) . . . . ?
Ti2 Ti1 O3 C9 77.2(9) . . . . ?
O3 Ti1 O6 Ti4 -174.73(10) . . . . ?
O5 Ti1 O6 Ti4 79.51(10) . . . . ?
O4 Ti1 O6 Ti4 -73.70(10) . . . . ?
O7 Ti1 O6 Ti4 0.50(9) . . . . ?
O1 Ti1 O6 Ti4 18.2(4) . . . . ?
Ti3 Ti1 O6 Ti4 38.85(9) . . . . ?
Ti2 Ti1 O6 Ti4 -37.63(8) . . . . ?
O15 Ti4 O6 Ti1 -177.34(10) . . . . ?
O10 Ti4 O6 Ti1 78.30(10) . . . . ?
O13 Ti4 O6 Ti1 -75.19(11) . . . . ?
O7 Ti4 O6 Ti1 -0.50(9) . . . . ?
O14 Ti4 O6 Ti1 16.6(4) . . . . ?
Ti2 Ti4 O6 Ti1 38.32(9) . . . . ?
Ti3 Ti4 O6 Ti1 -38.25(8) . . . . ?
O16 Ti2 O8 C18 -47.1(4) . . . . ?
O4 Ti2 O8 C18 -150.3(4) . . . . ?
O9 Ti2 O8 C18 43.8(4) . . . . ?
O7 Ti2 O8 C18 139.0(4) . . . . ?
O10 Ti2 O8 C18 125.6(4) . . . . ?
Ti4 Ti2 O8 C18 121.8(4) . . . . ?
Ti1 Ti2 O8 C18 -163.4(4) . . . . ?
O12 Ti3 O11 C32 100.2(13) . . . . ?
O13 Ti3 O11 C32 -159.5(13) . . . . ?
O7 Ti3 O11 C32 -82.4(13) . . . . ?
O2 Ti3 O11 C32 5.5(13) . . . . ?
Ti1 Ti3 O11 C32 -69.9(13) . . . . ?
Ti4 Ti3 O11 C32 -121.4(13) . . . . ?
O12 Ti3 O11 C32A 3.1(5) . . . . ?
O13 Ti3 O11 C32A 103.4(5) . . . . ?
O7 Ti3 O11 C32A -179.5(5) . . . . ?
O2 Ti3 O11 C32A -91.6(5) . . . . ?
Ti1 Ti3 O11 C32A -167.0(5) . . . . ?
Ti4 Ti3 O11 C32A 141.5(5) . . . . ?
O11 Ti3 O12 C35A -20.8(6) . . . . ?
O13 Ti3 O12 C35A -122.4(6) . . . . ?
O7 Ti3 O12 C35A 170.5(6) . . . . ?
O2 Ti3 O12 C35A 71.3(6) . . . . ?
O5 Ti3 O12 C35A 153.0(6) . . . . ?
Ti1 Ti3 O12 C35A 150.1(6) . . . . ?
Ti4 Ti3 O12 C35A -133.7(6) . . . . ?
O11 Ti3 O12 C35 -97(2) . . . . ?
O13 Ti3 O12 C35 162(2) . . . . ?
O7 Ti3 O12 C35 95(2) . . . . ?
O2 Ti3 O12 C35 -5(2) . . . . ?
O5 Ti3 O12 C35 77(2) . . . . ?
Ti1 Ti3 O12 C35 74(2) . . . . ?
Ti4 Ti3 O12 C35 150(2) . . . . ?
O6 Ti4 O15 C41 -161.7(10) . . . . ?
O10 Ti4 O15 C41 -65.4(10) . . . . ?
O13 Ti4 O15 C41 96.9(10) . . . . ?
O14 Ti4 O15 C41 15.1(10) . . . . ?
Ti1 Ti4 O15 C41 -164.1(10) . . . . ?
Ti2 Ti4 O15 C41 -52.7(10) . . . . ?
Ti3 Ti4 O15 C41 94.8(10) . . . . ?
O8 Ti2 O16 C44A 113.8(15) . . . . ?
O4 Ti2 O16 C44A -144.4(15) . . . . ?
O9 Ti2 O16 C44A 20.3(15) . . . . ?
O7 Ti2 O16 C44A -67.7(15) . . . . ?
O10 Ti2 O16 C44A -27.0(16) . . . . ?
Ti4 Ti2 O16 C44A -54.1(15) . . . . ?
Ti1 Ti2 O16 C44A -106.4(15) . . . . ?
Ti1 O1 C1 O2 -10.1(4) . . . . ?
Ti1 O1 C1 C2 169.25(17) . . . . ?
Ti3 O2 C1 O1 10.7(4) . . . . ?
Ti3 O2 C1 C2 -168.64(18) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
O2 C1 C2 C3 -2.9(4) . . . . ?
O1 C1 C2 C7 -2.3(4) . . . . ?
O2 C1 C2 C7 177.1(3) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C5 C8 -176.3(3) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C8 C5 C6 C7 176.5(4) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C3 C2 C7 C6 2.1(5) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
Ti1 O3 C9 C10 -128.2(8) . . . . ?
Ti1 O3 C9 C11 -4.4(10) . . . . ?
Ti2 O4 C12 C14 47.9(3) . . . . ?
Ti1 O4 C12 C14 -118.2(3) . . . . ?
Ti2 O4 C12 C13 -79.7(3) . . . . ?
Ti1 O4 C12 C13 114.2(3) . . . . ?
Ti1 O5 C15 C16 -49.0(4) . . . . ?
Ti3 O5 C15 C16 133.8(2) . . . . ?
Ti1 O5 C15 C17 76.3(3) . . . . ?
Ti3 O5 C15 C17 -101.0(3) . . . . ?
Ti2 O8 C18 C20 -141.8(4) . . . . ?
Ti2 O8 C18 C19 87.0(6) . . . . ?
Ti4 O14 C21 O9 -14.6(4) . . . . ?
Ti4 O14 C21 C22 163.94(18) . . . . ?
Ti2 O9 C21 O14 15.1(4) . . . . ?
Ti2 O9 C21 C22 -163.55(19) . . . . ?
O14 C21 C22 C23 -174.7(3) . . . . ?
O9 C21 C22 C23 4.0(4) . . . . ?
O14 C21 C22 C27 2.7(4) . . . . ?
O9 C21 C22 C27 -178.6(3) . . . . ?
C27 C22 C23 C24 -2.1(5) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C23 C24 C25 C28 -175.8(3) . . . . ?
C24 C25 C26 C27 -1.9(6) . . . . ?
C28 C25 C26 C27 175.3(4) . . . . ?
C25 C26 C27 C22 0.4(6) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
C21 C22 C27 C26 -175.8(3) . . . . ?
Ti4 O10 C29 C30 -47.3(3) . . . . ?
Ti2 O10 C29 C30 129.8(2) . . . . ?
Ti4 O10 C29 C31 78.5(3) . . . . ?
Ti2 O10 C29 C31 -104.4(3) . . . . ?
Ti3 O11 C32 C34 -164.4(13) . . . . ?
Ti3 O11 C32 C33 -55.6(17) . . . . ?
Ti3 O11 C32A C34A -141.4(14) . . . . ?
Ti3 O11 C32A C33A 107.3(7) . . . . ?
Ti3 O12 C35 C37 147.3(17) . . . . ?
Ti3 O12 C35 C36 34(3) . . . . ?
Ti3 O12 C35A C36A -93.8(16) . . . . ?
Ti3 O12 C35A C37A 143.7(9) . . . . ?
Ti4 O13 C38 C40 -117.0(3) . . . . ?
Ti3 O13 C38 C40 52.0(4) . . . . ?
Ti4 O13 C38 C39 115.4(3) . . . . ?
Ti3 O13 C38 C39 -75.7(3) . . . . ?
Ti4 O15 C41 C42 -154.7(9) . . . . ?
Ti4 O15 C41 C43 -29.9(12) . . . . ?
Ti2 O16 C44A C46A -175.2(8) . . . . ?
Ti2 O16 C44A C45A -52.6(18) . . . . ?
