#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:26:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179449 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334613.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_4334613
loop_
_publ_author_name
'Yang Chen'
'Elzbieta Trzop'
'Anna Makal'
'Jesse D. Sokolow'
'Philip Coppens'
_publ_contact_author_address
;         
Chemistry Department, University at Buffalo, SUNY, 
Buffalo, New York 14260-3000, 
United States.
;
_publ_contact_author_email       coppens@buffalo.edu
_publ_contact_author_fax         1-716-645-6948
_publ_contact_author_name        'Philip Coppens'
_publ_contact_author_phone       1-716-645-4273
_publ_section_title
;
 Nanosized Alkali-Metal-Doped Ethoxotitanate Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4750
_journal_page_last               4752
_journal_paper_doi               10.1021/ic302692d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C88 H220 O78 Ti28'
_chemical_formula_sum            'C88 H220 O78 Ti28'
_chemical_formula_weight         3878.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.991(8)
_cell_length_b                   25.464(10)
_cell_length_c                   22.218(4)
_cell_measurement_reflns_used    8783
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.22
_cell_volume                     16368(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'multi-layered optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            152972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The unit cell contains 7 disordered solvent molecules, most likely ethanol, 
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         16767
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+16.8969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                9706
_reflns_number_total             16767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302692d_si_002_3.cif
_cod_data_source_block           Ti28
_cod_database_code               4334613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.73144(3) 0.23504(4) 0.54064(5) 0.0281(2) Uani 1 1 d . . .
Ti2 Ti 0.72600(4) 0.30265(4) 0.64351(6) 0.0354(3) Uani 1 1 d . B .
Ti3 Ti 0.76418(4) 0.34773(4) 0.55203(6) 0.0365(3) Uani 1 1 d . . .
Ti4 Ti 0.77373(4) 0.17689(4) 0.71091(6) 0.0329(3) Uani 1 1 d . A .
Ti5 Ti 0.74067(4) 0.14795(4) 0.81639(6) 0.0416(3) Uani 1 1 d . A .
Ti6 Ti 0.67547(4) 0.18811(4) 0.65876(6) 0.0380(3) Uani 1 1 d . A .
Ti7 Ti 0.77774(4) 0.26484(4) 0.82451(6) 0.0403(3) Uani 1 1 d . A .
Ti8 Ti 0.69107(4) 0.12891(4) 0.52777(6) 0.0400(3) Uani 1 1 d . . .
Ti9 Ti 0.65806(4) 0.35700(5) 0.47852(7) 0.0467(3) Uani 1 1 d . . .
Ti10 Ti 0.69844(4) 0.39075(4) 0.39093(6) 0.0436(3) Uani 1 1 d . . .
Ti11 Ti 0.62422(4) 0.23862(5) 0.50495(6) 0.0441(3) Uani 1 1 d . A .
Ti12 Ti 0.63460(5) 0.15697(6) 0.74454(7) 0.0586(4) Uani 1 1 d . A .
Ti13 Ti 0.57320(4) 0.20147(7) 0.58031(7) 0.0644(4) Uani 1 1 d . A .
Ti14 Ti 0.58024(5) 0.12022(7) 0.47615(8) 0.0724(5) Uani 1 1 d . A .
O1 O 0.78331(12) 0.27414(13) 0.55796(19) 0.0292(8) Uani 1 1 d . . .
O2 O 0.75731(12) 0.23907(13) 0.64648(19) 0.0294(8) Uani 1 1 d . . .
O3 O 0.71194(13) 0.15023(14) 0.6327(2) 0.0348(9) Uani 1 1 d . . .
O4 O 0.70798(13) 0.30264(14) 0.5332(2) 0.0326(9) Uani 1 1 d . . .
O5 O 0.67348(13) 0.25600(14) 0.6113(2) 0.0354(9) Uani 1 1 d . . .
O6 O 0.67270(13) 0.20276(15) 0.5058(2) 0.0351(9) Uani 1 1 d . . .
O7 O 0.75367(13) 0.16519(13) 0.5535(2) 0.0324(9) Uani 1 1 d . . .
O8 O 0.68218(15) 0.36435(15) 0.5880(2) 0.0448(11) Uani 1 1 d . . .
O9 O 0.71106(15) 0.39550(15) 0.4910(2) 0.0433(11) Uani 1 1 d . . .
O10 O 0.78865(14) 0.19974(16) 0.8883(2) 0.0425(10) Uani 1 1 d . . .
O11 O 0.81662(13) 0.22386(15) 0.7971(2) 0.0366(9) Uani 1 1 d . . .
O12 O 0.77534(14) 0.34976(14) 0.6479(2) 0.0391(10) Uani 1 1 d DU . .
O13 O 0.77877(14) 0.12305(15) 0.7837(2) 0.0418(10) Uani 1 1 d D . .
O14 O 0.75286(15) 0.31066(14) 0.7386(2) 0.0416(10) Uani 1 1 d . . .
O15 O 0.73418(13) 0.20823(14) 0.7480(2) 0.0329(9) Uani 1 1 d . . .
O16 O 0.80889(14) 0.14117(15) 0.6946(2) 0.0396(10) Uani 1 1 d . . .
O17 O 0.69739(15) 0.18144(16) 0.8332(2) 0.0456(11) Uani 1 1 d . . .
O18 O 0.57792(15) 0.2599(2) 0.5249(2) 0.0580(13) Uani 1 1 d . . .
O19 O 0.61871(14) 0.29822(17) 0.4594(2) 0.0463(11) Uani 1 1 d . . .
O20 O 0.73814(17) 0.29361(16) 0.8392(2) 0.0487(11) Uani 1 1 d . . .
O21 O 0.64994(15) 0.34543(17) 0.3822(2) 0.0472(11) Uani 1 1 d . . .
O22 O 0.68163(14) 0.13281(16) 0.7251(2) 0.0445(11) Uani 1 1 d . . .
O23 O 0.62999(14) 0.21409(17) 0.6747(2) 0.0448(11) Uani 1 1 d . . .
O24 O 0.81172(15) 0.38143(15) 0.5642(2) 0.0449(11) Uani 1 1 d . . .
O25 O 0.74142(17) 0.07217(15) 0.5750(2) 0.0520(12) Uani 1 1 d . . .
O26 O 0.61956(14) 0.17290(17) 0.5618(2) 0.0470(11) Uani 1 1 d . . .
O27 O 0.75567(16) 0.09325(16) 0.8759(2) 0.0524(12) Uani 1 1 d . . .
O28 O 0.57919(17) 0.1391(2) 0.6402(3) 0.0695(15) Uani 1 1 d . . .
O29 O 0.60532(18) 0.1961(2) 0.7728(3) 0.0764(16) Uani 1 1 d DU . .
O30 O 0.57895(14) 0.1910(2) 0.4248(2) 0.0618(14) Uani 1 1 d . . .
O31 O 0.61839(18) 0.40961(19) 0.4474(3) 0.0648(14) Uani 1 1 d . . .
O32 O 0.63831(17) 0.10080(17) 0.4934(2) 0.0573(13) Uani 1 1 d . . .
O33 O 0.66438(18) 0.44795(17) 0.3463(3) 0.0622(14) Uani 1 1 d U . .
O34 O 0.82929(16) 0.29994(18) 0.8964(2) 0.0562(12) Uani 1 1 d DU . .
O35 O 0.52976(18) 0.2345(3) 0.5801(3) 0.092(2) Uani 1 1 d DU . .
O36 O 0.6329(2) 0.0956(2) 0.7800(3) 0.0821(17) Uani 1 1 d DU . .
O37 O 0.5851(2) 0.0653(3) 0.5311(3) 0.087(2) Uani 1 1 d . . .
O38 O 0.53432(17) 0.1576(3) 0.4888(3) 0.0835(18) Uani 1 1 d D . .
O39 O 0.5368(2) 0.0941(3) 0.3844(3) 0.110(2) Uani 1 1 d DU . .
C1 C 0.7080(3) 0.2049(3) 0.9013(3) 0.0503(17) Uani 1 1 d . A .
H1A H 0.6824 0.2285 0.8887 0.060 Uiso 1 1 calc R . .
H1B H 0.7364 0.2262 0.9252 0.060 Uiso 1 1 calc R . .
C2 C 0.8611(2) 0.2376(3) 0.8190(4) 0.0561(19) Uani 1 1 d . . .
H2A H 0.8729 0.2677 0.8540 0.067 Uiso 1 1 calc R . .
H2B H 0.8590 0.2486 0.7744 0.067 Uiso 1 1 calc R . .
C3 C 0.7946(3) 0.0705(2) 0.7911(4) 0.0553(19) Uani 0.75 1 d PDU A 1
H3A H 0.8103 0.0588 0.8434 0.066 Uiso 0.75 1 calc PR A 1
H3B H 0.8175 0.0696 0.7800 0.066 Uiso 0.75 1 calc PR A 1
C4 C 0.6939(3) 0.3168(3) 0.7957(4) 0.069(2) Uani 1 1 d . A .
H4A H 0.6715 0.2925 0.7929 0.083 Uiso 1 1 calc R . .
H4B H 0.6844 0.3222 0.7441 0.083 Uiso 1 1 calc R . .
C5 C 0.7601(3) 0.0453(3) 0.9113(4) 0.061(2) Uani 1 1 d . A .
H5A H 0.7545 0.0159 0.8777 0.074 Uiso 1 1 calc R . .
H5B H 0.7362 0.0435 0.9202 0.074 Uiso 1 1 calc R . .
C6 C 0.7148(3) 0.1633(3) 0.9557(4) 0.067(2) Uani 1 1 d . . .
H6A H 0.7216 0.1802 1.0009 0.101 Uiso 1 1 calc R A .
H6B H 0.7406 0.1404 0.9692 0.101 Uiso 1 1 calc R . .
H6C H 0.6866 0.1423 0.9323 0.101 Uiso 1 1 calc R . .
C7 C 0.6198(3) 0.3082(3) 0.3241(4) 0.066(2) Uani 1 1 d . . .
H7A H 0.6183 0.2757 0.3471 0.080 Uiso 1 1 calc R . .
H7B H 0.6328 0.2989 0.2967 0.080 Uiso 1 1 calc R . .
C8 C 0.6868(3) 0.4131(3) 0.6236(5) 0.078(3) Uani 1 1 d . . .
H8A H 0.6917 0.4416 0.5987 0.094 Uiso 1 1 calc R . .
H8B H 0.7142 0.4116 0.6766 0.094 Uiso 1 1 calc R . .
C9 C 0.8334(3) 0.1846(3) 0.9532(4) 0.062(2) Uani 1 1 d . . .
H9A H 0.8576 0.2017 0.9517 0.075 Uiso 1 1 calc R . .
H9B H 0.8371 0.1461 0.9527 0.075 Uiso 1 1 calc R . .
C10 C 0.8203(11) 0.3622(9) 0.718(2) 0.074(3) Uani 0.50 1 d PDU B 1
H10A H 0.8445 0.3405 0.7223 0.089 Uiso 0.50 1 calc PR B 1
H10B H 0.8196 0.3537 0.7609 0.089 Uiso 0.50 1 calc PR B 1
C11 C 0.5572(3) 0.1985(4) 0.3468(4) 0.081(3) Uani 1 1 d . A .
H11A H 0.5559 0.2366 0.3364 0.098 Uiso 1 1 calc R . .
H11B H 0.5251 0.1852 0.3177 0.098 Uiso 1 1 calc R . .
C12 C 0.8055(3) 0.0392(3) 0.9823(5) 0.080(3) Uani 1 1 d . . .
H12A H 0.8069 0.0057 1.0053 0.121 Uiso 1 1 calc R A .
H12B H 0.8112 0.0681 1.0158 0.121 Uiso 1 1 calc R . .
H12C H 0.8292 0.0395 0.9735 0.121 Uiso 1 1 calc R . .
C13 C 0.7328(4) 0.0193(3) 0.5395(6) 0.095(3) Uani 1 1 d . . .
H13A H 0.7210 0.0244 0.4867 0.114 Uiso 1 1 calc R . .
H13B H 0.7628 0.0007 0.5651 0.114 Uiso 1 1 calc R . .
C14 C 0.5646(3) 0.3138(4) 0.5214(6) 0.091(3) Uani 1 1 d . . .
H14A H 0.5569 0.3191 0.5569 0.109 Uiso 1 1 calc R . .
H14B H 0.5911 0.3369 0.5370 0.109 Uiso 1 1 calc R . .
C15 C 0.6456(4) 0.4247(4) 0.6202(7) 0.132(4) Uani 1 1 d . . .
H15A H 0.6498 0.4582 0.6453 0.198 Uiso 1 1 calc R . .
H15B H 0.6409 0.3966 0.6452 0.198 Uiso 1 1 calc R . .
H15C H 0.6185 0.4269 0.5677 0.198 Uiso 1 1 calc R . .
C16 C 0.8398(3) 0.1996(4) 1.0228(4) 0.090(3) Uani 1 1 d . . .
H16A H 0.8702 0.1877 1.0660 0.136 Uiso 1 1 calc R . .
H16B H 0.8156 0.1832 1.0241 0.136 Uiso 1 1 calc R . .
H16C H 0.8378 0.2379 1.0247 0.136 Uiso 1 1 calc R . .
C17 C 0.8936(3) 0.1931(4) 0.8557(5) 0.106(3) Uani 1 1 d . . .
H17A H 0.9241 0.2038 0.8702 0.159 Uiso 1 1 calc R . .
H17B H 0.8823 0.1635 0.8208 0.159 Uiso 1 1 calc R . .
H17C H 0.8961 0.1825 0.9003 0.159 Uiso 1 1 calc R . .
C18 C 0.7555(4) 0.0329(3) 0.7390(5) 0.068(3) Uani 0.75 1 d PDU A 1
H18A H 0.7679 -0.0026 0.7460 0.102 Uiso 0.75 1 calc PR A 1
H18B H 0.7402 0.0440 0.6870 0.102 Uiso 0.75 1 calc PR A 1
H18C H 0.7330 0.0332 0.7505 0.102 Uiso 0.75 1 calc PR A 1
C19 C 0.8311(7) 0.3488(8) 0.9291(14) 0.086(4) Uani 0.50 1 d PDU A 1
H19A H 0.8055 0.3502 0.9340 0.103 Uiso 0.50 1 calc PR A 1
H19B H 0.8264 0.3776 0.8953 0.103 Uiso 0.50 1 calc PR A 1
C20 C 0.5443(3) 0.0992(4) 0.6184(6) 0.111(4) Uani 1 1 d . A .
H20A H 0.5596 0.0668 0.6475 0.133 Uiso 1 1 calc R . .
H20B H 0.5279 0.0908 0.5647 0.133 Uiso 1 1 calc R . .
C21 C 0.6922(4) 0.3670(4) 0.8254(6) 0.132(5) Uani 1 1 d . . .
H21A H 0.6607 0.3810 0.7933 0.198 Uiso 1 1 calc R A .
H21B H 0.7135 0.3917 0.8267 0.198 Uiso 1 1 calc R . .
H21C H 0.7012 0.3619 0.8762 0.198 Uiso 1 1 calc R . .
C22 C 0.5835(3) 0.1700(4) 0.3216(5) 0.099(3) Uani 1 1 d . . .
H22A H 0.5682 0.1766 0.2682 0.148 Uiso 1 1 calc R A .
H22B H 0.5838 0.1322 0.3300 0.148 Uiso 1 1 calc R . .
H22C H 0.6154 0.1831 0.3505 0.148 Uiso 1 1 calc R . .
C23 C 0.7021(4) -0.0126(3) 0.5407(6) 0.113(4) Uani 1 1 d . . .
H23A H 0.6987 -0.0461 0.5162 0.169 Uiso 1 1 calc R . .
H23B H 0.6719 0.0048 0.5142 0.169 Uiso 1 1 calc R . .
H23C H 0.7138 -0.0191 0.5927 0.169 Uiso 1 1 calc R . .
C24 C 0.5897(3) 0.4514(4) 0.4104(7) 0.140(5) Uani 1 1 d . . .
H24A H 0.6019 0.4720 0.3879 0.168 Uiso 1 1 calc R . .
H24B H 0.5910 0.4743 0.4477 0.168 Uiso 1 1 calc R . .
C25 C 0.4862(4) 0.1803(5) 0.4217(7) 0.090(4) Uani 0.75 1 d PDU A 1
H25A H 0.4797 0.2137 0.4365 0.108 Uiso 0.75 1 calc PR A 1
H25B H 0.4866 0.1872 0.3782 0.108 Uiso 0.75 1 calc PR A 1
C26 C 0.6465(4) 0.4923(4) 0.3006(6) 0.120(4) Uani 1 1 d DU . .
H26A H 0.6683 0.5034 0.2897 0.144 Uiso 1 1 calc R . .
H26B H 0.6446 0.5212 0.3284 0.144 Uiso 1 1 calc R . .
C27 C 0.6136(5) 0.0307(5) 0.5842(7) 0.124(4) Uani 1 1 d . A .
H27A H 0.6250 0.0444 0.6342 0.149 Uiso 1 1 calc R . .
H27B H 0.6405 0.0240 0.5838 0.149 Uiso 1 1 calc R . .
C28 C 0.5729(3) 0.3293(5) 0.2709(5) 0.136(5) Uani 1 1 d . . .
H28A H 0.5535 0.3031 0.2320 0.204 Uiso 1 1 calc R . .
H28B H 0.5742 0.3612 0.2477 0.204 Uiso 1 1 calc R . .
H28C H 0.5596 0.3375 0.2975 0.204 Uiso 1 1 calc R . .
C29 C 0.5133(7) 0.0431(7) 0.353(2) 0.149(4) Uani 0.75 1 d PDU A 1
H29A H 0.5059 0.0271 0.3854 0.179 Uiso 0.75 1 calc PR A 1
H29B H 0.4843 0.0478 0.3023 0.179 Uiso 0.75 1 calc PR A 1
C30 C 0.5262(4) 0.3281(5) 0.4485(8) 0.152(5) Uani 1 1 d . . .
H30A H 0.5190 0.3653 0.4482 0.227 Uiso 1 1 calc R . .
H30B H 0.4995 0.3066 0.4339 0.227 Uiso 1 1 calc R . .
H30C H 0.5336 0.3225 0.4131 0.227 Uiso 1 1 calc R . .
C31 C 0.5099(4) 0.1166(5) 0.6310(7) 0.147(5) Uani 1 1 d . . .
H31A H 0.4869 0.0888 0.6150 0.221 Uiso 1 1 calc R A .
H31B H 0.4944 0.1485 0.6020 0.221 Uiso 1 1 calc R . .
H31C H 0.5257 0.1238 0.6844 0.221 Uiso 1 1 calc R . .
C32 C 0.5436(4) 0.4401(5) 0.3544(8) 0.167(6) Uani 1 1 d . . .
H32A H 0.5267 0.4728 0.3307 0.250 Uiso 1 1 calc R . .
H32B H 0.5302 0.4220 0.3763 0.250 Uiso 1 1 calc R . .
H32C H 0.5415 0.4174 0.3169 0.250 Uiso 1 1 calc R . .
C33 C 0.4506(5) 0.1410(7) 0.4019(10) 0.124(6) Uani 0.75 1 d PDU A 1
H33A H 0.4202 0.1542 0.3603 0.186 Uiso 0.75 1 calc PR A 1
H33B H 0.4506 0.1344 0.4454 0.186 Uiso 0.75 1 calc PR A 1
H33C H 0.4573 0.1083 0.3869 0.186 Uiso 0.75 1 calc PR A 1
C34 C 0.8738(5) 0.3568(6) 1.0009(9) 0.071(4) Uani 0.50 1 d PDU A 1
H34A H 0.8995 0.3469 0.9992 0.107 Uiso 0.50 1 calc PR A 1
H34B H 0.8746 0.3352 1.0381 0.107 Uiso 0.50 1 calc PR A 1
H34C H 0.8767 0.3939 1.0147 0.107 Uiso 0.50 1 calc PR A 1
C35 C 0.4578(5) 0.2540(8) 0.5592(10) 0.173(8) Uani 0.75 1 d PDU A 1
H35A H 0.4400 0.2841 0.5570 0.260 Uiso 0.75 1 calc PR A 1
H35B H 0.4591 0.2267 0.5915 0.260 Uiso 0.75 1 calc PR A 1
H35C H 0.4429 0.2399 0.5087 0.260 Uiso 0.75 1 calc PR A 1
C36 C 0.6017(5) 0.4848(6) 0.2309(8) 0.210(8) Uani 1 1 d DU . .
H36A H 0.5916 0.5176 0.2022 0.315 Uiso 1 1 calc R . .
H36B H 0.5796 0.4748 0.2409 0.315 Uiso 1 1 calc R . .
H36C H 0.6034 0.4571 0.2021 0.315 Uiso 1 1 calc R . .
C37 C 0.8323(9) 0.4224(8) 0.7212(14) 0.129(9) Uani 0.50 1 d PDU B 1
H37A H 0.8579 0.4319 0.7726 0.194 Uiso 0.50 1 calc PR B 1
H37B H 0.8052 0.4437 0.7048 0.194 Uiso 0.50 1 calc PR B 1
H37C H 0.8414 0.4287 0.6881 0.194 Uiso 0.50 1 calc PR B 1
C38 C 0.5819(7) 0.1874(9) 0.8076(12) 0.116(6) Uani 0.50 1 d PDU A 1
H38A H 0.5685 0.1517 0.7960 0.139 Uiso 0.50 1 calc PR A 1
H38B H 0.6040 0.1912 0.8627 0.139 Uiso 0.50 1 calc PR A 1
C38' C 0.5915(8) 0.2501(7) 0.7696(13) 0.123(5) Uani 0.50 1 d PDU A 2
H38C H 0.6185 0.2735 0.8015 0.147 Uiso 0.50 1 calc PR A 2
H38D H 0.5720 0.2637 0.7176 0.147 Uiso 0.50 1 calc PR A 2
C39 C 0.6284(8) 0.0608(6) 0.8244(12) 0.110(4) Uani 0.50 1 d PDU A 2
H39A H 0.5981 0.0679 0.8144 0.131 Uiso 0.50 1 calc PR A 2
H39B H 0.6524 0.0701 0.8774 0.131 Uiso 0.50 1 calc PR A 2
C39' C 0.6365(8) 0.0418(6) 0.7780(11) 0.110(4) Uani 0.50 1 d PDU A 1
H39C H 0.6679 0.0306 0.7958 0.131 Uiso 0.50 1 calc PR A 1
H39D H 0.6132 0.0270 0.7277 0.131 Uiso 0.50 1 calc PR A 1
C40 C 0.5456(8) 0.2270(11) 0.7767(18) 0.158(9) Uani 0.50 1 d PDU A 1
H40A H 0.5153 0.2100 0.7438 0.236 Uiso 0.50 1 calc PR A 1
H40B H 0.5494 0.2527 0.7479 0.236 Uiso 0.50 1 calc PR A 1
H40C H 0.5476 0.2448 0.8176 0.236 Uiso 0.50 1 calc PR A 1
C41 C 0.5866(6) -0.0187(5) 0.5676(8) 0.200(8) Uani 1 1 d . . .
H41A H 0.6059 -0.0445 0.6072 0.300 Uiso 1 1 calc R A .
H41B H 0.5771 -0.0329 0.5194 0.300 Uiso 1 1 calc R . .
H41C H 0.5591 -0.0110 0.5654 0.300 Uiso 1 1 calc R . .
C42 C 0.5451(5) 0.0102(7) 0.3508(9) 0.154(4) Uani 0.75 1 d PDU A 1
H42A H 0.5313 -0.0245 0.3317 0.231 Uiso 0.75 1 calc PR A 1
H42B H 0.5739 0.0067 0.4014 0.231 Uiso 0.75 1 calc PR A 1
H42C H 0.5515 0.0262 0.3178 0.231 Uiso 0.75 1 calc PR A 1
C43 C 0.5050(5) 0.2710(8) 0.5898(12) 0.173(8) Uani 0.75 1 d PDU A 1
H43A H 0.5033 0.3043 0.5653 0.207 Uiso 0.75 1 calc PR A 1
H43B H 0.5219 0.2782 0.6440 0.207 Uiso 0.75 1 calc PR A 1
C44 C 0.6315(11) -0.0003(7) 0.8166(16) 0.134(6) Uani 0.50 1 d PDU A 2
H44A H 0.6636 -0.0100 0.8389 0.200 Uiso 0.50 1 calc PR A 2
H44B H 0.6119 -0.0100 0.7635 0.200 Uiso 0.50 1 calc PR A 2
H44C H 0.6210 -0.0189 0.8426 0.200 Uiso 0.50 1 calc PR A 2
C34A C 0.8601(7) 0.3830(7) 0.9256(13) 0.113(6) Uani 0.50 1 d PDU A 2
H34D H 0.8888 0.3701 0.9352 0.169 Uiso 0.50 1 calc PR A 2
H34E H 0.8668 0.4136 0.9573 0.169 Uiso 0.50 1 calc PR A 2
H34F H 0.8384 0.3930 0.8729 0.169 Uiso 0.50 1 calc PR A 2
C37A C 0.8069(8) 0.4207(9) 0.7379(13) 0.116(8) Uani 0.50 1 d PDU B 2
H37D H 0.8090 0.4500 0.7114 0.174 Uiso 0.50 1 calc PR B 2
H37E H 0.8288 0.4263 0.7920 0.174 Uiso 0.50 1 calc PR B 2
H37F H 0.7755 0.4187 0.7237 0.174 Uiso 0.50 1 calc PR B 2
C44A C 0.6259(12) 0.0283(10) 0.8356(16) 0.134(6) Uani 0.50 1 d PDU A 1
H44D H 0.5990 0.0051 0.8118 0.200 Uiso 0.50 1 calc PR A 1
H44E H 0.6195 0.0608 0.8516 0.200 Uiso 0.50 1 calc PR A 1
H44F H 0.6528 0.0107 0.8793 0.200 Uiso 0.50 1 calc PR A 1
C40A C 0.5657(8) 0.2430(10) 0.7990(16) 0.123(5) Uani 0.50 1 d PDU A 2
H40D H 0.5870 0.2401 0.8537 0.184 Uiso 0.50 1 calc PR A 2
H40E H 0.5473 0.2108 0.7783 0.184 Uiso 0.50 1 calc PR A 2
H40F H 0.5451 0.2731 0.7853 0.184 Uiso 0.50 1 calc PR A 2
C19A C 0.8415(10) 0.3454(8) 0.9412(16) 0.086(4) Uani 0.50 1 d PD A 2
H19C H 0.8135 0.3594 0.9342 0.103 Uiso 0.50 1 calc PR A 2
H19D H 0.8637 0.3354 0.9945 0.103 Uiso 0.50 1 calc PR A 2
C10A C 0.8191(11) 0.3676(10) 0.716(2) 0.074(3) Uani 0.50 1 d PDU B 2
H10C H 0.8424 0.3737 0.7068 0.089 Uiso 0.50 1 calc PR B 2
H10D H 0.8313 0.3414 0.7567 0.089 Uiso 0.50 1 calc PR B 2
C3A C 0.7946(3) 0.0705(2) 0.7911(4) 0.0553(19) Uani 0.25 1 d PDU A 2
H3AA H 0.7905 0.0598 0.7446 0.066 Uiso 0.25 1 calc PR A 2
H3AB H 0.7761 0.0465 0.7987 0.066 Uiso 0.25 1 calc PR A 2
C18A C 0.8453(8) 0.0665(13) 0.8572(16) 0.091(11) Uani 0.25 1 d PDU A 2
H18D H 0.8624 0.0960 0.8560 0.137 Uiso 0.25 1 calc PR A 2
H18E H 0.8580 0.0334 0.8541 0.137 Uiso 0.25 1 calc PR A 2
H18F H 0.8483 0.0674 0.9040 0.137 Uiso 0.25 1 calc PR A 2
C25A C 0.4886(10) 0.1280(16) 0.4537(19) 0.090(4) Uani 0.25 1 d PDU A 2
H25C H 0.4919 0.0897 0.4503 0.108 Uiso 0.25 1 calc PR A 2
H25D H 0.4746 0.1348 0.4801 0.108 Uiso 0.25 1 calc PR A 2
C33A C 0.4645(18) 0.153(3) 0.384(3) 0.124(6) Uani 0.25 1 d PU A 2
H33D H 0.4698 0.1907 0.3907 0.186 Uiso 0.25 1 calc PR A 2
H33E H 0.4314 0.1456 0.3558 0.186 Uiso 0.25 1 calc PR A 2
H33F H 0.4755 0.1393 0.3554 0.186 Uiso 0.25 1 calc PR A 2
C43A C 0.4825(8) 0.246(2) 0.535(3) 0.173(8) Uani 0.25 1 d PD A 2
H43C H 0.4656 0.2222 0.5461 0.207 Uiso 0.25 1 calc PR A 2
H43D H 0.4692 0.2424 0.4810 0.207 Uiso 0.25 1 calc PR A 2
C35A C 0.4809(18) 0.300(2) 0.554(3) 0.173(8) Uani 0.25 1 d PD A 2
H35D H 0.4802 0.3240 0.5187 0.260 Uiso 0.25 1 calc PR A 2
H35E H 0.5085 0.3077 0.6050 0.260 Uiso 0.25 1 calc PR A 2
H35F H 0.4532 0.3056 0.5520 0.260 Uiso 0.25 1 calc PR A 2
C29A C 0.5231(19) 0.0383(11) 0.364(6) 0.149(4) Uani 0.25 1 d PDU A 2
H29C H 0.5374 0.0234 0.3412 0.179 Uiso 0.25 1 calc PR A 2
H29D H 0.5336 0.0177 0.4094 0.179 Uiso 0.25 1 calc PR A 2
C42A C 0.4731(14) 0.036(2) 0.311(3) 0.154(4) Uani 0.25 1 d PDU A 2
H42D H 0.4619 0.0670 0.2788 0.231 Uiso 0.25 1 calc PR A 2
H42E H 0.4596 0.0354 0.3388 0.231 Uiso 0.25 1 calc PR A 2
H42F H 0.4641 0.0042 0.2808 0.231 Uiso 0.25 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
O4 Ti1 O7 175.10(16) . .
O4 Ti1 O1 101.82(15) . 7_656
O7 Ti1 O1 82.24(15) . 7_656
O4 Ti1 O1 82.92(16) . .
O7 Ti1 O1 100.43(16) . .
O1 Ti1 O1 82.57(16) 7_656 .
O4 Ti1 O6 91.53(17) . .
O7 Ti1 O6 85.71(17) . .
O1 Ti1 O6 89.82(15) 7_656 .
O1 Ti1 O6 169.43(16) . .
O4 Ti1 O2 85.67(15) . .
O7 Ti1 O2 90.66(15) . .
O1 Ti1 O2 169.52(16) 7_656 .
O1 Ti1 O2 91.20(15) . .
O6 Ti1 O2 97.36(15) . .
O4 Ti1 Ti1 93.10(11) . 7_656
O7 Ti1 Ti1 91.77(12) . 7_656
O1 Ti1 Ti1 41.35(11) 7_656 7_656
O1 Ti1 Ti1 41.22(10) . 7_656
O6 Ti1 Ti1 130.76(12) . 7_656
O2 Ti1 Ti1 131.87(12) . 7_656
O4 Ti1 Ti2 45.77(11) . .
O7 Ti1 Ti2 130.05(12) . .
O1 Ti1 Ti2 147.57(11) 7_656 .
O1 Ti1 Ti2 92.64(11) . .
O6 Ti1 Ti2 89.87(11) . .
O2 Ti1 Ti2 40.67(11) . .
Ti1 Ti1 Ti2 126.27(6) 7_656 .
O4 Ti1 Ti8 130.47(12) . .
O7 Ti1 Ti8 46.23(12) . .
O1 Ti1 Ti8 89.55(11) 7_656 .
O1 Ti1 Ti8 146.60(11) . .
O6 Ti1 Ti8 39.89(12) . .
O2 Ti1 Ti8 91.09(11) . .
Ti1 Ti1 Ti8 123.43(5) 7_656 .
Ti2 Ti1 Ti8 110.29(4) . .
O4 Ti1 Ti3 141.55(12) . 7_656
O7 Ti1 Ti3 42.30(11) . 7_656
O1 Ti1 Ti3 40.00(10) 7_656 7_656
O1 Ti1 Ti3 93.40(11) . 7_656
O6 Ti1 Ti3 85.34(11) . 7_656
O2 Ti1 Ti3 132.75(11) . 7_656
Ti1 Ti1 Ti3 61.99(4) 7_656 7_656
Ti2 Ti1 Ti3 171.22(4) . 7_656
Ti8 Ti1 Ti3 61.60(4) . 7_656
O4 Ti1 Ti3 43.83(12) . .
O7 Ti1 Ti3 139.41(12) . .
O1 Ti1 Ti3 92.28(11) 7_656 .
O1 Ti1 Ti3 39.09(10) . .
O6 Ti1 Ti3 134.67(12) . .
O2 Ti1 Ti3 88.09(11) . .
Ti1 Ti1 Ti3 60.62(4) 7_656 .
Ti2 Ti1 Ti3 65.73(4) . .
Ti8 Ti1 Ti3 174.29(5) . .
Ti3 Ti1 Ti3 122.61(4) 7_656 .
O14 Ti2 O2 99.44(17) . .
O14 Ti2 O5 103.42(17) . .
O2 Ti2 O5 85.53(15) . .
O14 Ti2 O8 108.45(18) . .
O2 Ti2 O8 151.93(16) . .
O5 Ti2 O8 90.87(17) . .
O14 Ti2 O12 91.91(17) . .
O2 Ti2 O12 90.97(15) . .
O5 Ti2 O12 164.63(15) . .
O8 Ti2 O12 85.19(17) . .
O14 Ti2 O4 165.70(18) . .
O2 Ti2 O4 79.24(14) . .
O5 Ti2 O4 90.71(15) . .
O8 Ti2 O4 72.97(15) . .
O12 Ti2 O4 73.93(15) . .
O14 Ti2 Ti1 139.81(14) . .
O2 Ti2 Ti1 40.64(10) . .
O5 Ti2 Ti1 81.89(11) . .
O8 Ti2 Ti1 111.29(12) . .
O12 Ti2 Ti1 85.71(10) . .
O4 Ti2 Ti1 39.29(10) . .
O14 Ti2 Ti3 125.51(14) . .
O2 Ti2 Ti3 82.20(10) . .
O5 Ti2 Ti3 130.82(12) . .
O8 Ti2 Ti3 79.21(11) . .
O12 Ti2 Ti3 33.82(10) . .
O4 Ti2 Ti3 40.23(10) . .
Ti1 Ti2 Ti3 58.54(4) . .
O14 Ti2 Ti9 145.07(14) . .
O2 Ti2 Ti9 114.91(11) . .
O5 Ti2 Ti9 86.10(12) . .
O8 Ti2 Ti9 37.02(11) . .
O12 Ti2 Ti9 81.82(12) . .
O4 Ti2 Ti9 36.51(10) . .
Ti1 Ti2 Ti9 74.27(4) . .
Ti3 Ti2 Ti9 57.57(4) . .
O24 Ti3 O12 105.64(18) . .
O24 Ti3 O9 104.92(19) . .
O12 Ti3 O9 102.94(17) . .
O24 Ti3 O1 100.46(18) . .
O12 Ti3 O1 96.72(16) . .
O9 Ti3 O1 142.05(17) . .
O24 Ti3 O7 82.60(17) . 7_656
O12 Ti3 O7 170.83(16) . 7_656
O9 Ti3 O7 78.28(15) . 7_656
O1 Ti3 O7 77.53(14) . 7_656
O24 Ti3 O4 175.63(16) . .
O12 Ti3 O4 77.31(16) . .
O9 Ti3 O4 77.26(16) . .
O1 Ti3 O4 75.84(15) . .
O7 Ti3 O4 94.24(15) 7_656 .
O24 Ti3 Ti1 90.29(13) . 7_656
O12 Ti3 Ti1 135.66(12) . 7_656
O9 Ti3 Ti1 112.61(12) . 7_656
O1 Ti3 Ti1 39.11(10) . 7_656
O7 Ti3 Ti1 38.48(10) 7_656 7_656
O4 Ti3 Ti1 85.36(10) . 7_656
O24 Ti3 Ti1 138.76(14) . .
O12 Ti3 Ti1 86.16(12) . .
O9 Ti3 Ti1 110.73(13) . .
O1 Ti3 Ti1 38.34(11) . .
O7 Ti3 Ti1 84.94(10) 7_656 .
O4 Ti3 Ti1 37.50(10) . .
Ti1 Ti3 Ti1 57.39(4) 7_656 .
O24 Ti3 Ti8 38.04(12) . 7_656
O12 Ti3 Ti8 142.91(13) . 7_656
O9 Ti3 Ti8 96.31(12) . 7_656
O1 Ti3 Ti8 86.60(11) . 7_656
O7 Ti3 Ti8 44.77(11) 7_656 7_656
O4 Ti3 Ti8 138.47(10) . 7_656
Ti1 Ti3 Ti8 58.96(4) 7_656 7_656
Ti1 Ti3 Ti8 116.21(4) . 7_656
O24 Ti3 Ti10 90.56(14) . .
O12 Ti3 Ti10 141.92(13) . .
O9 Ti3 Ti10 39.02(11) . .
O1 Ti3 Ti10 114.24(11) . .
O7 Ti3 Ti10 39.70(10) 7_656 .
O4 Ti3 Ti10 88.89(11) . .
Ti1 Ti3 Ti10 76.80(4) 7_656 .
Ti1 Ti3 Ti10 104.20(5) . .
Ti8 Ti3 Ti10 64.33(4) 7_656 .
O24 Ti3 Ti9 143.24(15) . .
O12 Ti3 Ti9 87.83(13) . .
O9 Ti3 Ti9 38.32(12) . .
O1 Ti3 Ti9 111.94(11) . .
O7 Ti3 Ti9 87.74(12) 7_656 .
O4 Ti3 Ti9 39.09(10) . .
Ti1 Ti3 Ti9 103.79(5) 7_656 .
Ti1 Ti3 Ti9 74.81(4) . .
Ti8 Ti3 Ti9 125.16(5) 7_656 .
Ti10 Ti3 Ti9 60.98(5) . .
O24 Ti3 Ti2 142.65(14) . .
O12 Ti3 Ti2 37.46(12) . .
O9 Ti3 Ti2 92.87(12) . .
O1 Ti3 Ti2 83.34(10) . .
O7 Ti3 Ti2 133.79(11) 7_656 .
O4 Ti3 Ti2 39.98(10) . .
Ti1 Ti3 Ti2 113.06(4) 7_656 .
Ti1 Ti3 Ti2 55.73(3) . .
Ti8 Ti3 Ti2 169.74(5) 7_656 .
Ti10 Ti3 Ti2 122.02(5) . .
Ti9 Ti3 Ti2 61.24(4) . .
O16 Ti4 O3 102.37(18) . .
O16 Ti4 O2 101.91(16) . .
O3 Ti4 O2 86.70(15) . .
O16 Ti4 O11 105.50(18) . .
O3 Ti4 O11 152.12(16) . .
O2 Ti4 O11 86.68(15) . .
O16 Ti4 O13 94.59(16) . .
O3 Ti4 O13 89.35(16) . .
O2 Ti4 O13 163.49(15) . .
O11 Ti4 O13 89.38(16) . .
O16 Ti4 O15 168.08(16) . .
O3 Ti4 O15 79.01(15) . .
O2 Ti4 O15 89.97(14) . .
O11 Ti4 O15 73.93(15) . .
O13 Ti4 O15 73.54(15) . .
O16 Ti4 Ti6 142.45(15) . .
O3 Ti4 Ti6 40.21(11) . .
O2 Ti4 Ti6 82.43(11) . .
O11 Ti4 Ti6 112.00(12) . .
O13 Ti4 Ti6 84.21(12) . .
O15 Ti4 Ti6 39.43(10) . .
O16 Ti4 Ti5 129.86(13) . .
O3 Ti4 Ti5 81.53(11) . .
O2 Ti4 Ti5 128.21(11) . .
O11 Ti4 Ti5 81.44(11) . .
O13 Ti4 Ti5 35.29(11) . .
O15 Ti4 Ti5 38.30(10) . .
Ti6 Ti4 Ti5 56.91(4) . .
O16 Ti4 Ti7 142.62(15) . .
O3 Ti4 Ti7 114.99(12) . .
O2 Ti4 Ti7 82.47(11) . .
O11 Ti4 Ti7 37.21(11) . .
O13 Ti4 Ti7 84.70(12) . .
O15 Ti4 Ti7 37.40(10) . .
Ti6 Ti4 Ti7 74.80(4) . .
Ti5 Ti4 Ti7 58.51(4) . .
O27 Ti5 O22 106.7(2) . .
O27 Ti5 O17 96.96(19) . .
O22 Ti5 O17 77.67(17) . .
O27 Ti5 O10 100.8(2) . .
O22 Ti5 O10 150.29(18) . .
O17 Ti5 O10 88.14(17) . .
O27 Ti5 O13 92.96(18) . .
O22 Ti5 O13 96.89(17) . .
O17 Ti5 O13 169.71(17) . .
O10 Ti5 O13 92.69(17) . .
O27 Ti5 O15 169.10(18) . .
O22 Ti5 O15 78.57(16) . .
O17 Ti5 O15 93.48(16) . .
O10 Ti5 O15 76.37(16) . .
O13 Ti5 O15 76.77(15) . .
O27 Ti5 Ti6 144.88(16) . .
O22 Ti5 Ti6 39.41(12) . .
O17 Ti5 Ti6 85.28(13) . .
O10 Ti5 Ti6 114.30(12) . .
O13 Ti5 Ti6 85.03(12) . .
O15 Ti5 Ti6 39.18(11) . .
O27 Ti5 Ti12 100.09(16) . .
O22 Ti5 Ti12 39.62(12) . .
O17 Ti5 Ti12 38.61(13) . .
O10 Ti5 Ti12 124.57(13) . .
O13 Ti5 Ti12 136.50(13) . .
O15 Ti5 Ti12 90.01(11) . .
Ti6 Ti5 Ti12 60.93(5) . .
O27 Ti5 Ti7 138.86(16) . .
O22 Ti5 Ti7 114.06(13) . .
O17 Ti5 Ti7 86.46(13) . .
O10 Ti5 Ti7 38.14(11) . .
O13 Ti5 Ti7 87.86(12) . .
O15 Ti5 Ti7 38.69(11) . .
Ti6 Ti5 Ti7 76.20(4) . .
Ti12 Ti5 Ti7 107.31(5) . .
O27 Ti5 Ti4 129.16(15) . .
O22 Ti5 Ti4 86.19(12) . .
O17 Ti5 Ti4 133.84(13) . .
O10 Ti5 Ti4 85.12(11) . .
O13 Ti5 Ti4 36.20(11) . .
O15 Ti5 Ti4 40.62(10) . .
Ti6 Ti5 Ti4 56.98(4) . .
Ti12 Ti5 Ti4 117.82(5) . .
Ti7 Ti5 Ti4 61.23(3) . .
O15 Ti6 O26 171.81(16) . .
O15 Ti6 O22 81.47(17) . .
O26 Ti6 O22 105.89(19) . .
O15 Ti6 O3 85.29(16) . .
O26 Ti6 O3 90.50(17) . .
O22 Ti6 O3 94.13(16) . .
O15 Ti6 O23 104.19(17) . .
O26 Ti6 O23 80.89(17) . .
O22 Ti6 O23 80.87(17) . .
O3 Ti6 O23 168.37(18) . .
O15 Ti6 O5 89.21(16) . .
O26 Ti6 O5 84.16(17) . .
O22 Ti6 O5 166.27(17) . .
O3 Ti6 O5 95.13(15) . .
O23 Ti6 O5 91.78(16) . .
O15 Ti6 Ti5 43.08(11) . .
O26 Ti6 Ti5 144.04(14) . .
O22 Ti6 Ti5 38.41(13) . .
O3 Ti6 Ti5 88.90(12) . .
O23 Ti6 Ti5 93.49(12) . .
O5 Ti6 Ti5 131.68(12) . .
O15 Ti6 Ti4 46.16(11) . .
O26 Ti6 Ti4 128.37(13) . .
O22 Ti6 Ti4 93.50(13) . .
O3 Ti6 Ti4 39.82(11) . .
O23 Ti6 Ti4 150.32(13) . .
O5 Ti6 Ti4 87.16(11) . .
Ti5 Ti6 Ti4 66.11(5) . .
O15 Ti6 Ti13 141.64(12) . .
O26 Ti6 Ti13 42.98(12) . .
O22 Ti6 Ti13 93.97(13) . .
O3 Ti6 Ti13 133.07(12) . .
O23 Ti6 Ti13 37.92(13) . .
O5 Ti6 Ti13 87.08(12) . .
Ti5 Ti6 Ti13 123.44(5) . .
Ti4 Ti6 Ti13 170.19(5) . .
O15 Ti6 Ti11 127.47(12) . .
O26 Ti6 Ti11 45.06(13) . .
O22 Ti6 Ti11 150.94(14) . .
O3 Ti6 Ti11 86.66(11) . .
O23 Ti6 Ti11 92.65(12) . .
O5 Ti6 Ti11 40.13(11) . .
Ti5 Ti6 Ti11 170.01(5) . .
Ti4 Ti6 Ti11 105.15(5) . .
Ti13 Ti6 Ti11 65.55(5) . .
O15 Ti6 Ti12 93.78(11) . .
O26 Ti6 Ti12 94.21(12) . .
O22 Ti6 Ti12 40.55(12) . .
O3 Ti6 Ti12 133.77(11) . .
O23 Ti6 Ti12 40.32(12) . .
O5 Ti6 Ti12 131.10(11) . .
Ti5 Ti6 Ti12 61.81(4) . .
Ti4 Ti6 Ti12 127.81(5) . .
Ti13 Ti6 Ti12 61.63(5) . .
Ti11 Ti6 Ti12 127.04(5) . .
O20 Ti7 O34 98.4(2) . .
O20 Ti7 O14 88.93(18) . .
O34 Ti7 O14 101.66(19) . .
O20 Ti7 O10 92.89(18) . .
O34 Ti7 O10 96.58(19) . .
O14 Ti7 O10 161.21(17) . .
O20 Ti7 O15 97.94(18) . .
O34 Ti7 O15 162.05(19) . .
O14 Ti7 O15 85.99(16) . .
O10 Ti7 O15 75.23(16) . .
O20 Ti7 O11 172.01(19) . .
O34 Ti7 O11 89.49(18) . .
O14 Ti7 O11 90.61(16) . .
O10 Ti7 O11 85.01(15) . .
O15 Ti7 O11 74.07(15) . .
O20 Ti7 Ti5 92.30(14) . .
O34 Ti7 Ti5 132.80(16) . .
O14 Ti7 Ti5 124.49(13) . .
O10 Ti7 Ti5 36.77(12) . .
O15 Ti7 Ti5 38.91(10) . .
O11 Ti7 Ti5 81.39(11) . .
O20 Ti7 Ti4 137.25(16) . .
O34 Ti7 Ti4 124.34(15) . .
O14 Ti7 Ti4 82.64(12) . .
O10 Ti7 Ti4 83.37(11) . .
O15 Ti7 Ti4 39.87(10) . .
O11 Ti7 Ti4 34.88(11) . .
Ti5 Ti7 Ti4 60.26(4) . .
O32 Ti8 O6 99.7(2) . .
O32 Ti8 O24 96.86(19) . 7_656
O6 Ti8 O24 93.85(16) . 7_656
O32 Ti8 O25 109.8(2) . .
O6 Ti8 O25 150.33(17) . .
O24 Ti8 O25 85.51(17) 7_656 .
O32 Ti8 O3 100.12(18) . .
O6 Ti8 O3 82.55(15) . .
O24 Ti8 O3 163.00(16) 7_656 .
O25 Ti8 O3 89.47(16) . .
O32 Ti8 O7 171.32(18) . .
O6 Ti8 O7 78.49(14) . .
O24 Ti8 O7 74.89(15) 7_656 .
O25 Ti8 O7 72.70(16) . .
O3 Ti8 O7 88.12(15) . .
O32 Ti8 Ti1 139.38(17) . .
O6 Ti8 Ti1 39.70(11) . .
O24 Ti8 Ti1 86.74(11) 7_656 .
O25 Ti8 Ti1 110.80(13) . .
O3 Ti8 Ti1 79.88(11) . .
O7 Ti8 Ti1 39.15(9) . .
O32 Ti8 Ti3 129.77(15) . 7_656
O6 Ti8 Ti3 83.42(11) . 7_656
O24 Ti8 Ti3 33.29(11) 7_656 7_656
O25 Ti8 Ti3 79.91(12) . 7_656
O3 Ti8 Ti3 129.76(11) . 7_656
O7 Ti8 Ti3 41.78(10) . 7_656
Ti1 Ti8 Ti3 59.43(3) . 7_656
O32 Ti8 Ti10 146.54(17) . 7_656
O6 Ti8 Ti10 113.75(12) . 7_656
O24 Ti8 Ti10 81.41(14) 7_656 7_656
O25 Ti8 Ti10 36.78(12) . 7_656
O3 Ti8 Ti10 84.86(12) . 7_656
O7 Ti8 Ti10 36.24(10) . 7_656
Ti1 Ti8 Ti10 74.07(4) . 7_656
Ti3 Ti8 Ti10 57.95(4) 7_656 7_656
O31 Ti9 O19 100.7(2) . .
O31 Ti9 O21 97.02(19) . .
O19 Ti9 O21 91.71(18) . .
O31 Ti9 O4 169.1(2) . .
O19 Ti9 O4 82.73(16) . .
O21 Ti9 O4 93.16(16) . .
O31 Ti9 O9 99.4(2) . .
O19 Ti9 O9 157.16(17) . .
O21 Ti9 O9 75.08(18) . .
O4 Ti9 O9 79.56(16) . .
O31 Ti9 O8 93.94(19) . .
O19 Ti9 O8 93.97(17) . .
O21 Ti9 O8 166.51(18) . .
O4 Ti9 O8 75.46(15) . .
O9 Ti9 O8 95.42(17) . .
O31 Ti9 Ti3 135.03(19) . .
O19 Ti9 Ti3 124.25(12) . .
O21 Ti9 Ti3 84.50(13) . .
O4 Ti9 Ti3 42.28(11) . .
O9 Ti9 Ti3 37.44(12) . .
O8 Ti9 Ti3 82.19(13) . .
O31 Ti9 Ti10 96.46(15) . .
O19 Ti9 Ti10 128.50(13) . .
O21 Ti9 Ti10 37.87(13) . .
O4 Ti9 Ti10 89.25(11) . .
O9 Ti9 Ti10 37.56(12) . .
O8 Ti9 Ti10 132.90(13) . .
Ti3 Ti9 Ti10 58.62(4) . .
O31 Ti9 Ti2 130.57(16) . .
O19 Ti9 Ti2 83.07(12) . .
O21 Ti9 Ti2 132.32(12) . .
O4 Ti9 Ti2 39.16(10) . .
O9 Ti9 Ti2 92.09(13) . .
O8 Ti9 Ti2 36.88(11) . .
Ti3 Ti9 Ti2 61.20(4) . .
Ti10 Ti9 Ti2 119.64(5) . .
O33 Ti10 O16 98.63(19) . 7_656
O33 Ti10 O9 101.36(18) . .
O16 Ti10 O9 158.35(16) 7_656 .
O33 Ti10 O7 169.6(2) . 7_656
O16 Ti10 O7 82.58(15) 7_656 7_656
O9 Ti10 O7 79.24(16) . 7_656
O33 Ti10 O21 98.4(2) . .
O16 Ti10 O21 93.50(17) 7_656 .
O9 Ti10 O21 75.51(17) . .
O7 Ti10 O21 91.77(16) 7_656 .
O33 Ti10 O25 93.1(2) . 7_656
O16 Ti10 O25 93.09(17) 7_656 7_656
O9 Ti10 O25 94.00(18) . 7_656
O7 Ti10 O25 76.51(17) 7_656 7_656
O21 Ti10 O25 165.69(18) . 7_656
O33 Ti10 Ti3 137.39(15) . .
O16 Ti10 Ti3 123.51(12) 7_656 .
O9 Ti10 Ti3 38.60(12) . .
O7 Ti10 Ti3 41.09(10) 7_656 .
O21 Ti10 Ti3 86.02(12) . .
O25 Ti10 Ti3 79.76(13) 7_656 .
O33 Ti10 Ti9 98.59(15) . .
O16 Ti10 Ti9 130.23(13) 7_656 .
O9 Ti10 Ti9 38.03(13) . .
O7 Ti10 Ti9 88.24(11) 7_656 .
O21 Ti10 Ti9 37.82(12) . .
O25 Ti10 Ti9 131.95(13) 7_656 .
Ti3 Ti10 Ti9 60.40(4) . .
O33 Ti10 Ti8 129.73(18) . 7_656
O16 Ti10 Ti8 83.64(13) 7_656 7_656
O9 Ti10 Ti8 89.87(13) . 7_656
O7 Ti10 Ti8 40.01(11) 7_656 7_656
O21 Ti10 Ti8 131.75(12) . 7_656
O25 Ti10 Ti8 36.84(12) 7_656 7_656
Ti3 Ti10 Ti8 57.73(4) . 7_656
Ti9 Ti10 Ti8 118.00(5) . 7_656
O19 Ti11 O6 101.65(17) . .
O19 Ti11 O30 105.2(2) . .
O6 Ti11 O30 88.54(18) . .
O19 Ti11 O5 101.92(19) . .
O6 Ti11 O5 86.16(16) . .
O30 Ti11 O5 152.89(19) . .
O19 Ti11 O18 93.89(19) . .
O6 Ti11 O18 164.03(18) . .
O30 Ti11 O18 90.9(2) . .
O5 Ti11 O18 87.06(17) . .
O19 Ti11 O26 167.67(17) . .
O6 Ti11 O26 90.69(16) . .
O30 Ti11 O26 74.95(18) . .
O5 Ti11 O26 78.55(16) . .
O18 Ti11 O26 73.80(18) . .
O19 Ti11 Ti6 142.46(15) . .
O6 Ti11 Ti6 81.41(11) . .
O30 Ti11 Ti6 112.31(15) . .
O5 Ti11 Ti6 40.60(11) . .
O18 Ti11 Ti6 84.03(13) . .
O26 Ti11 Ti6 38.89(11) . .
O19 Ti11 Ti13 129.34(13) . .
O6 Ti11 Ti13 128.85(12) . .
O30 Ti11 Ti13 82.50(13) . .
O5 Ti11 Ti13 80.27(11) . .
O18 Ti11 Ti13 35.46(15) . .
O26 Ti11 Ti13 38.36(11) . .
Ti6 Ti11 Ti13 56.82(4) . .
O19 Ti11 Ti14 143.02(15) . .
O6 Ti11 Ti14 84.10(12) . .
O30 Ti11 Ti14 37.97(14) . .
O5 Ti11 Ti14 114.96(12) . .
O18 Ti11 Ti14 85.69(16) . .
O26 Ti11 Ti14 37.64(11) . .
Ti6 Ti11 Ti14 74.36(5) . .
Ti13 Ti11 Ti14 58.87(4) . .
O36 Ti12 O29 98.6(3) . .
O36 Ti12 O28 92.3(2) . .
O29 Ti12 O28 98.1(2) . .
O36 Ti12 O17 98.8(2) . .
O29 Ti12 O17 92.1(2) . .
O28 Ti12 O17 163.63(17) . .
O36 Ti12 O23 162.0(2) . .
O29 Ti12 O23 94.0(2) . .
O28 Ti12 O23 73.21(19) . .
O17 Ti12 O23 93.39(17) . .
O36 Ti12 O22 94.6(2) . .
O29 Ti12 O22 161.9(2) . .
O28 Ti12 O22 93.73(19) . .
O17 Ti12 O22 73.54(16) . .
O23 Ti12 O22 76.25(16) . .
O36 Ti12 Ti6 130.56(19) . .
O29 Ti12 Ti6 130.85(19) . .
O28 Ti12 Ti6 81.84(13) . .
O17 Ti12 Ti6 81.80(12) . .
O23 Ti12 Ti6 38.51(11) . .
O22 Ti12 Ti6 37.74(11) . .
O36 Ti12 Ti13 130.5(2) . .
O29 Ti12 Ti13 92.99(17) . .
O28 Ti12 Ti13 38.22(15) . .
O17 Ti12 Ti13 128.84(13) . .
O23 Ti12 Ti13 35.46(12) . .
O22 Ti12 Ti13 87.83(12) . .
Ti6 Ti12 Ti13 57.42(4) . .
O36 Ti12 Ti5 93.61(19) . .
O29 Ti12 Ti5 130.06(18) . .
O28 Ti12 Ti5 129.67(14) . .
O17 Ti12 Ti5 38.08(12) . .
O23 Ti12 Ti5 87.91(12) . .
O22 Ti12 Ti5 35.98(12) . .
Ti6 Ti12 Ti5 57.26(4) . .
Ti13 Ti12 Ti5 114.68(5) . .
O35 Ti13 O23 107.0(2) . .
O35 Ti13 O38 100.4(3) . .
O23 Ti13 O38 150.2(2) . .
O35 Ti13 O28 97.1(2) . .
O23 Ti13 O28 77.3(2) . .
O38 Ti13 O28 88.1(2) . .
O35 Ti13 O18 92.5(2) . .
O23 Ti13 O18 97.15(19) . .
O38 Ti13 O18 93.1(2) . .
O28 Ti13 O18 169.9(2) . .
O35 Ti13 O26 168.1(2) . .
O23 Ti13 O26 79.21(17) . .
O38 Ti13 O26 76.14(19) . .
O28 Ti13 O26 94.14(19) . .
O18 Ti13 O26 76.48(18) . .
O35 Ti13 Ti6 145.8(2) . .
O23 Ti13 Ti6 40.09(12) . .
O38 Ti13 Ti6 113.76(17) . .
O28 Ti13 Ti6 85.08(15) . .
O18 Ti13 Ti6 85.31(13) . .
O26 Ti13 Ti6 39.13(12) . .
O35 Ti13 Ti12 100.58(18) . .
O23 Ti13 Ti12 39.18(13) . .
O38 Ti13 Ti12 124.4(2) . .
O28 Ti13 Ti12 38.59(15) . .
O18 Ti13 Ti12 136.33(15) . .
O26 Ti13 Ti12 90.59(13) . .
Ti6 Ti13 Ti12 60.94(5) . .
O35 Ti13 Ti14 138.4(2) . .
O23 Ti13 Ti14 114.21(14) . .
O38 Ti13 Ti14 38.18(16) . .
O28 Ti13 Ti14 86.84(16) . .
O18 Ti13 Ti14 87.92(15) . .
O26 Ti13 Ti14 38.42(12) . .
Ti6 Ti13 Ti14 75.65(5) . .
Ti12 Ti13 Ti14 107.49(6) . .
O35 Ti13 Ti11 128.6(2) . .
O23 Ti13 Ti11 87.30(12) . .
O38 Ti13 Ti11 84.68(14) . .
O28 Ti13 Ti11 134.30(15) . .
O18 Ti13 Ti11 36.13(13) . .
O26 Ti13 Ti11 40.37(12) . .
Ti6 Ti13 Ti11 57.63(4) . .
Ti12 Ti13 Ti11 118.46(5) . .
Ti14 Ti13 Ti11 60.74(4) . .
O37 Ti14 O39 98.6(3) . .
O37 Ti14 O32 90.5(3) . .
O39 Ti14 O32 103.6(3) . .
O37 Ti14 O26 98.2(2) . .
O39 Ti14 O26 160.8(3) . .
O32 Ti14 O26 85.23(17) . .
O37 Ti14 O38 91.6(3) . .
O39 Ti14 O38 95.7(3) . .
O32 Ti14 O38 160.1(2) . .
O26 Ti14 O38 74.85(19) . .
O37 Ti14 O30 172.3(2) . .
O39 Ti14 O30 88.7(3) . .
O32 Ti14 O30 89.95(18) . .
O26 Ti14 O30 74.10(17) . .
O38 Ti14 O30 85.3(2) . .
O37 Ti14 Ti13 91.67(19) . .
O39 Ti14 Ti13 131.5(2) . .
O32 Ti14 Ti13 123.65(14) . .
O26 Ti14 Ti13 38.82(11) . .
O38 Ti14 Ti13 36.48(14) . .
O30 Ti14 Ti13 81.64(14) . .
O37 Ti14 Ti11 137.84(18) . .
O39 Ti14 Ti11 123.5(2) . .
O32 Ti14 Ti11 81.88(13) . .
O26 Ti14 Ti11 40.02(12) . .
O38 Ti14 Ti11 83.23(17) . .
O30 Ti14 Ti11 34.73(12) . .
Ti13 Ti14 Ti11 60.40(4) . .
Ti1 O1 Ti1 97.44(16) 7_656 .
Ti1 O1 Ti3 100.89(16) 7_656 .
Ti1 O1 Ti3 102.57(17) . .
Ti1 O2 Ti2 98.69(16) . .
Ti1 O2 Ti4 123.67(18) . .
Ti2 O2 Ti4 127.42(18) . .
Ti4 O3 Ti6 99.97(17) . .
Ti4 O3 Ti8 123.71(19) . .
Ti6 O3 Ti8 127.2(2) . .
Ti1 O4 Ti9 151.4(2) . .
Ti1 O4 Ti2 94.94(15) . .
Ti9 O4 Ti2 104.33(16) . .
Ti1 O4 Ti3 98.67(16) . .
Ti9 O4 Ti3 98.62(16) . .
Ti2 O4 Ti3 99.78(16) . .
Ti2 O5 Ti11 123.42(19) . .
Ti2 O5 Ti6 127.0(2) . .
Ti11 O5 Ti6 99.27(17) . .
Ti1 O6 Ti8 100.40(18) . .
Ti1 O6 Ti11 123.8(2) . .
Ti8 O6 Ti11 128.10(19) . .
Ti1 O7 Ti10 153.0(2) . 7_656
Ti1 O7 Ti3 99.22(16) . 7_656
Ti10 O7 Ti3 99.21(15) 7_656 7_656
Ti1 O7 Ti8 94.62(16) . .
Ti10 O7 Ti8 103.75(16) 7_656 .
Ti3 O7 Ti8 93.45(15) 7_656 .
C8 O8 Ti2 122.7(4) . .
C8 O8 Ti9 124.4(4) . .
Ti2 O8 Ti9 106.10(17) . .
Ti3 O9 Ti10 102.38(17) . .
Ti3 O9 Ti9 104.24(18) . .
Ti10 O9 Ti9 104.4(2) . .
C9 O10 Ti5 123.1(4) . .
C9 O10 Ti7 123.2(4) . .
Ti5 O10 Ti7 105.09(18) . .
C2 O11 Ti4 123.5(4) . .
C2 O11 Ti7 126.1(4) . .
Ti4 O11 Ti7 107.91(18) . .
C10A O12 Ti3 123(3) . .
C10 O12 Ti3 124(3) . .
C10A O12 Ti2 126(3) . .
C10 O12 Ti2 123(3) . .
Ti3 O12 Ti2 108.71(18) . .
C3 O13 Ti5 124.7(3) . .
C3 O13 Ti4 124.2(3) . .
Ti5 O13 Ti4 108.51(18) . .
Ti2 O14 Ti7 136.3(2) . .
Ti6 O15 Ti7 150.3(2) . .
Ti6 O15 Ti5 97.74(16) . .
Ti7 O15 Ti5 102.40(16) . .
Ti6 O15 Ti4 94.41(15) . .
Ti7 O15 Ti4 102.73(16) . .
Ti5 O15 Ti4 101.08(15) . .
Ti4 O16 Ti10 136.4(2) . 7_656
C1 O17 Ti5 128.4(4) . .
C1 O17 Ti12 126.3(4) . .
Ti5 O17 Ti12 103.31(18) . .
C14 O18 Ti13 126.5(4) . .
C14 O18 Ti11 122.0(4) . .
Ti13 O18 Ti11 108.4(2) . .
Ti11 O19 Ti9 136.3(2) . .
C4 O20 Ti7 137.8(4) . .
C7 O21 Ti9 127.5(4) . .
C7 O21 Ti10 127.8(4) . .
Ti9 O21 Ti10 104.3(2) . .
Ti5 O22 Ti6 102.19(19) . .
Ti5 O22 Ti12 104.40(19) . .
Ti6 O22 Ti12 101.71(19) . .
Ti13 O23 Ti6 101.99(19) . .
Ti13 O23 Ti12 105.4(2) . .
Ti6 O23 Ti12 101.17(19) . .
Ti3 O24 Ti8 108.7(2) . 7_656
C13 O25 Ti10 116.8(5) . 7_656
C13 O25 Ti8 121.4(5) . .
Ti10 O25 Ti8 106.39(18) 7_656 .
Ti6 O26 Ti14 148.9(3) . .
Ti6 O26 Ti13 97.90(18) . .
Ti14 O26 Ti13 102.75(18) . .
Ti6 O26 Ti11 96.06(17) . .
Ti14 O26 Ti11 102.34(18) . .
Ti13 O26 Ti11 101.27(19) . .
C5 O27 Ti5 169.1(5) . .
C20 O28 Ti13 127.0(6) . .
C20 O28 Ti12 127.4(5) . .
Ti13 O28 Ti12 103.2(2) . .
C38' O29 C38 83.2(12) . .
C38' O29 Ti12 139.2(9) . .
C38 O29 Ti12 137.6(10) . .
C11 O30 Ti11 125.3(5) . .
C11 O30 Ti14 126.1(5) . .
Ti11 O30 Ti14 107.3(2) . .
C24 O31 Ti9 166.0(7) . .
Ti8 O32 Ti14 138.6(3) . .
C26 O33 Ti10 159.4(6) . .
C19A O34 Ti7 138.7(12) . .
C19 O34 Ti7 126.5(9) . .
C43 O35 Ti13 164.2(9) . .
C43A O35 Ti13 142(3) . .
C39' O36 C39 56.6(11) . .
C39' O36 Ti12 146.6(8) . .
C39 O36 Ti12 156.8(9) . .
C27 O37 Ti14 146.0(6) . .
C25A O38 Ti13 133.3(14) . .
C25 O38 Ti13 118.1(6) . .
C25A O38 Ti14 113.9(16) . .
C25 O38 Ti14 123.8(6) . .
Ti13 O38 Ti14 105.3(2) . .
C29 O39 Ti14 136.3(15) . .
C29A O39 Ti14 127(4) . .
O17 C1 C6 111.3(5) . .
O17 C1 H1A 109.4 . .
C6 C1 H1A 109.4 . .
O17 C1 H1B 109.4 . .
C6 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O11 C2 C17 111.4(7) . .
O11 C2 H2A 109.3 . .
C17 C2 H2A 109.3 . .
O11 C2 H2B 109.3 . .
C17 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
O13 C3 C18 112.2(6) . .
O13 C3 H3A 109.2 . .
C18 C3 H3A 109.2 . .
O13 C3 H3B 109.2 . .
C18 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
O20 C4 C21 113.1(8) . .
O20 C4 H4A 109.0 . .
C21 C4 H4A 109.0 . .
O20 C4 H4B 109.0 . .
C21 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
O27 C5 C12 112.2(6) . .
O27 C5 H5A 109.2 . .
C12 C5 H5A 109.2 . .
O27 C5 H5B 109.2 . .
C12 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O21 C7 C28 111.8(8) . .
O21 C7 H7A 109.3 . .
C28 C7 H7A 109.2 . .
O21 C7 H7B 109.3 . .
C28 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
O8 C8 C15 111.4(8) . .
O8 C8 H8A 109.3 . .
C15 C8 H8A 109.3 . .
O8 C8 H8B 109.3 . .
C15 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
O10 C9 C16 111.4(6) . .
O10 C9 H9A 109.3 . .
C16 C9 H9A 109.3 . .
O10 C9 H9B 109.3 . .
C16 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
O12 C10 C37 111(2) . .
O12 C10 H10A 109.5 . .
C37 C10 H10A 109.5 . .
O12 C10 H10B 109.5 . .
C37 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
O30 C11 C22 111.5(7) . .
O30 C11 H11A 109.3 . .
C22 C11 H11A 109.3 . .
O30 C11 H11B 109.3 . .
C22 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C5 C12 H12A 109.5 . .
C5 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C5 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C23 C13 O25 115.7(7) . .
C23 C13 H13A 108.4 . .
O25 C13 H13A 108.4 . .
C23 C13 H13B 108.4 . .
O25 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C30 C14 O18 112.1(9) . .
C30 C14 H14A 109.2 . .
O18 C14 H14A 109.2 . .
C30 C14 H14B 109.2 . .
O18 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C8 C15 H15A 109.5 . .
C8 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C8 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C2 C17 H17A 109.5 . .
C2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C3 C18 H18A 109.5 . .
C3 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C3 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O34 C19 C34 112.9(18) . .
O34 C19 H19A 109.0 . .
C34 C19 H19A 109.0 . .
O34 C19 H19B 109.0 . .
C34 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
O28 C20 C31 112.3(9) . .
O28 C20 H20A 109.1 . .
C31 C20 H20A 109.1 . .
O28 C20 H20B 109.1 . .
C31 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C4 C21 H21A 109.5 . .
C4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C11 C22 H22A 109.5 . .
C11 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C11 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C13 C23 H23A 109.5 . .
C13 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C13 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O31 C24 C32 116.7(10) . .
O31 C24 H24A 108.1 . .
C32 C24 H24A 108.1 . .
O31 C24 H24B 108.1 . .
C32 C24 H24B 108.1 . .
H24A C24 H24B 107.3 . .
C33 C25 O38 107.8(10) . .
C33 C25 H25A 110.2 . .
O38 C25 H25A 110.2 . .
C33 C25 H25B 110.2 . .
O38 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
O33 C26 C36 114.4(10) . .
O33 C26 H26A 108.7 . .
C36 C26 H26A 108.7 . .
O33 C26 H26B 108.7 . .
C36 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
O37 C27 C41 107.0(11) . .
O37 C27 H27A 110.3 . .
C41 C27 H27A 110.3 . .
O37 C27 H27B 110.3 . .
C41 C27 H27B 110.3 . .
H27A C27 H27B 108.6 . .
C7 C28 H28A 109.5 . .
C7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C42 C29 O39 106.4(16) . .
C42 C29 H29A 110.4 . .
O39 C29 H29A 110.4 . .
C42 C29 H29B 110.5 . .
O39 C29 H29B 110.5 . .
H29A C29 H29B 108.6 . .
C14 C30 H30A 109.5 . .
C14 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C14 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C20 C31 H31A 109.5 . .
C20 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C20 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C24 C32 H32A 109.5 . .
C24 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C24 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C25 C33 H33A 109.5 . .
C25 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C25 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C19 C34 H34A 109.5 . .
C19 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C19 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C43 C35 H35A 109.5 . .
C43 C35 H35B 109.4 . .
H35A C35 H35B 109.5 . .
C43 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C26 C36 H36A 109.5 . .
C26 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C26 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C10 C37 H37A 109.5 . .
C10 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C10 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C40 C38 O29 106.5(19) . .
C40 C38 H38A 110.5 . .
O29 C38 H38A 110.4 . .
C40 C38 H38B 110.4 . .
O29 C38 H38B 110.4 . .
H38A C38 H38B 108.6 . .
C40A C38' O29 98.8(16) . .
C40A C38' H38C 112.0 . .
O29 C38' H38C 112.0 . .
C40A C38' H38D 112.1 . .
O29 C38' H38D 112.0 . .
H38C C38' H38D 109.7 . .
O36 C39 C44 119.9(17) . .
O36 C39 H39A 107.3 . .
C44 C39 H39A 107.3 . .
O36 C39 H39B 107.3 . .
C44 C39 H39B 107.3 . .
H39A C39 H39B 106.9 . .
O36 C39' C44A 96.7(14) . .
O36 C39' H39C 112.4 . .
C44A C39' H39C 112.4 . .
O36 C39' H39D 112.4 . .
C44A C39' H39D 112.4 . .
H39C C39' H39D 110.0 . .
C38 C40 H40A 109.4 . .
C38 C40 H40B 109.6 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.4 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C27 C41 H41A 109.5 . .
C27 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C27 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C29 C42 H42A 109.5 . .
C29 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C29 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O35 C43 C35 113.7(15) . .
O35 C43 H43A 108.8 . .
C35 C43 H43A 108.8 . .
O35 C43 H43B 108.8 . .
C35 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C19A C34A H34D 109.5 . .
C19A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C19A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
C10A C37A H37D 109.5 . .
C10A C37A H37E 109.5 . .
H37D C37A H37E 109.5 . .
C10A C37A H37F 109.5 . .
H37D C37A H37F 109.5 . .
H37E C37A H37F 109.5 . .
C39' C44A H44D 109.5 . .
C39' C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C39' C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C38' C40A H40D 109.5 . .
C38' C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C38' C40A H40F 109.4 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C34A C19A O34 113.6(18) . .
C34A C19A H19C 108.9 . .
O34 C19A H19C 108.8 . .
C34A C19A H19D 108.9 . .
O34 C19A H19D 108.9 . .
H19C C19A H19D 107.7 . .
O12 C10A C37A 105(2) . .
O12 C10A H10C 110.7 . .
C37A C10A H10C 110.7 . .
O12 C10A H10D 110.7 . .
C37A C10A H10D 110.7 . .
H10C C10A H10D 108.8 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C33A C25A O38 96(3) . .
C33A C25A H25C 112.5 . .
O38 C25A H25C 112.5 . .
C33A C25A H25D 112.5 . .
O38 C25A H25D 112.5 . .
H25C C25A H25D 110.0 . .
C25A C33A H33D 109.5 . .
C25A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C25A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
O35 C43A C35A 103(3) . .
O35 C43A H43C 111.2 . .
C35A C43A H43C 111.3 . .
O35 C43A H43D 111.2 . .
C35A C43A H43D 111.1 . .
H43C C43A H43D 109.1 . .
C43A C35A H35D 109.6 . .
C43A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C43A C35A H35F 109.4 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
C42A C29A O39 108(4) . .
C42A C29A H29C 110.0 . .
O39 C29A H29C 110.1 . .
C42A C29A H29D 110.1 . .
O39 C29A H29D 110.1 . .
H29C C29A H29D 108.4 . .
C29A C42A H42D 109.5 . .
C29A C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C29A C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O4 1.881(4) .
Ti1 O7 1.901(4) .
Ti1 O1 1.937(3) 7_656
Ti1 O1 1.942(4) .
Ti1 O6 1.949(4) .
Ti1 O2 1.950(4) .
Ti1 Ti1 2.9146(19) 7_656
Ti1 Ti2 2.9598(14) .
Ti1 Ti8 3.0004(17) .
Ti1 Ti3 3.0151(15) 7_656
Ti1 Ti3 3.0549(17) .
Ti2 O14 1.735(4) .
Ti2 O2 1.951(4) .
Ti2 O5 1.972(4) .
Ti2 O8 2.040(4) .
Ti2 O12 2.097(4) .
Ti2 O4 2.129(4) .
Ti2 Ti3 3.2651(15) .
Ti2 Ti9 3.266(2) .
Ti3 O24 1.785(4) .
Ti3 O12 1.919(4) .
Ti3 O9 1.972(4) .
Ti3 O1 1.973(4) .
Ti3 O7 2.056(4) 7_656
Ti3 O4 2.140(4) .
Ti3 Ti1 3.0150(15) 7_656
Ti3 Ti8 3.0804(15) 7_656
Ti3 Ti10 3.088(2) .
Ti3 Ti9 3.145(2) .
Ti4 O16 1.763(4) .
Ti4 O3 1.957(4) .
Ti4 O2 1.974(4) .
Ti4 O11 1.991(4) .
Ti4 O13 2.044(4) .
Ti4 O15 2.177(4) .
Ti4 Ti6 3.0094(17) .
Ti4 Ti5 3.2815(15) .
Ti4 Ti7 3.3126(16) .
Ti5 O27 1.769(4) .
Ti5 O22 1.911(5) .
Ti5 O17 1.997(4) .
Ti5 O10 1.998(4) .
Ti5 O13 1.999(4) .
Ti5 O15 2.072(4) .
Ti5 Ti6 3.007(2) .
Ti5 Ti12 3.151(2) .
Ti5 Ti7 3.2226(19) .
Ti6 O15 1.917(4) .
Ti6 O26 1.919(4) .
Ti6 O22 1.953(4) .
Ti6 O3 1.973(4) .
Ti6 O23 1.983(4) .
Ti6 O5 2.004(4) .
Ti6 Ti13 3.012(2) .
Ti6 Ti11 3.0392(18) .
Ti6 Ti12 3.1241(16) .
Ti7 O20 1.796(4) .
Ti7 O34 1.807(5) .
Ti7 O14 1.942(4) .
Ti7 O10 2.061(4) .
Ti7 O15 2.063(4) .
Ti7 O11 2.105(4) .
Ti8 O32 1.725(4) .
Ti8 O6 1.956(4) .
Ti8 O24 2.003(4) 7_656
Ti8 O25 2.052(5) .
Ti8 O3 2.052(4) .
Ti8 O7 2.174(4) .
Ti8 Ti3 3.0803(15) 7_656
Ti8 Ti10 3.284(2) 7_656
Ti9 O31 1.771(4) .
Ti9 O19 1.927(5) .
Ti9 O21 2.002(4) .
Ti9 O4 2.006(4) .
Ti9 O9 2.012(4) .
Ti9 O8 2.047(4) .
Ti9 Ti10 3.1627(16) .
Ti10 O33 1.778(4) .
Ti10 O16 1.934(4) 7_656
Ti10 O9 1.990(4) .
Ti10 O7 1.998(4) 7_656
Ti10 O21 2.003(5) .
Ti10 O25 2.049(5) 7_656
Ti10 Ti8 3.284(2) 7_656
Ti11 O19 1.768(4) .
Ti11 O6 1.960(4) .
Ti11 O30 1.961(5) .
Ti11 O5 1.985(4) .
Ti11 O18 2.035(4) .
Ti11 O26 2.163(4) .
Ti11 Ti13 3.2754(17) .
Ti11 Ti14 3.286(2) .
Ti12 O36 1.768(5) .
Ti12 O29 1.812(5) .
Ti12 O28 2.014(5) .
Ti12 O17 2.020(5) .
Ti12 O23 2.060(4) .
Ti12 O22 2.074(4) .
Ti12 Ti13 3.145(2) .
Ti13 O35 1.773(5) .
Ti13 O23 1.892(5) .
Ti13 O38 1.988(5) .
Ti13 O28 1.998(5) .
Ti13 O18 2.003(5) .
Ti13 O26 2.073(4) .
Ti13 Ti14 3.225(2) .
Ti14 O37 1.794(7) .
Ti14 O39 1.804(6) .
Ti14 O32 1.951(5) .
Ti14 O26 2.055(4) .
Ti14 O38 2.067(6) .
Ti14 O30 2.118(5) .
O1 Ti1 1.937(4) 7_656
O7 Ti10 1.998(4) 7_656
O7 Ti3 2.056(4) 7_656
O8 C8 1.427(8) .
O10 C9 1.436(8) .
O11 C2 1.412(7) .
O12 C10A 1.465(10) .
O12 C10 1.465(10) .
O13 C3 1.425(7) .
O16 Ti10 1.934(4) 7_656
O17 C1 1.450(7) .
O18 C14 1.439(10) .
O20 C4 1.409(9) .
O21 C7 1.441(8) .
O24 Ti8 2.003(4) 7_656
O25 C13 1.496(9) .
O25 Ti10 2.049(5) 7_656
O27 C5 1.409(7) .
O28 C20 1.458(9) .
O29 C38' 1.450(17) .
O29 C38 1.459(15) .
O30 C11 1.428(8) .
O31 C24 1.367(9) .
O33 C26 1.393(9) .
O34 C19A 1.416(13) .
O34 C19 1.422(14) .
O35 C43 1.391(14) .
O35 C43A 1.40(2) .
O36 C39' 1.379(15) .
O36 C39 1.405(14) .
O37 C27 1.335(13) .
O38 C25A 1.54(2) .
O38 C25 1.576(12) .
O39 C29 1.477(13) .
O39 C29A 1.48(2) .
C1 C6 1.514(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C17 1.478(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C18 1.515(11) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C21 1.456(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C12 1.456(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C28 1.472(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C15 1.470(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C16 1.474(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C37 1.58(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C22 1.540(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C23 1.388(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C30 1.415(13) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C34 1.425(18) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C31 1.489(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C32 1.387(14) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C33 1.471(14) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C36 1.437(13) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C41 1.496(15) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C42 1.44(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C43 1.468(14) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C40 1.459(16) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38' C40A 1.43(2) .
C38' H38C 0.9900 .
C38' H38D 0.9900 .
C39 C44 1.578(14) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39' C44A 1.576(19) .
C39' H39C 0.9900 .
C39' H39D 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C34A C19A 1.33(2) .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C37A C10A 1.58(3) .
C37A H37D 0.9800 .
C37A H37E 0.9800 .
C37A H37F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C25A C33A 1.40(7) .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C43A C35A 1.47(2) .
C43A H43C 0.9900 .
C43A H43D 0.9900 .
C35A H35D 0.9800 .
C35A H35E 0.9800 .
C35A H35F 0.9800 .
C29A C42A 1.45(4) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.007 767 184 '7(C2 H6 O)'
2 0.500 0.500 0.066 767 184 '7(C2 H6 O)'
