#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:18:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178777 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/31/4103182.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_4103182
loop_
_publ_author_name
'Jason B. Benedict'
'Renata Freindorf'
'Elzbieta Trzop'
'Jeffrey Cogswell'
'Philip Coppens'
_publ_section_title
;
 Large Polyoxotitanate Clusters: Well-Defined Models for Pure-Phase
 TiO2Structures and Surfaces
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13669
_journal_page_last               13671
_journal_paper_doi               10.1021/ja106436y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C104 H216 O84 Ti28, C7 H8'
_chemical_formula_sum            'C111 H224 O84 Ti28'
_chemical_formula_weight         4244.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.7286(8)
_cell_length_b                   29.7286(8)
_cell_length_c                   126.826(3)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.19
_cell_volume                     97071(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       154
_diffrn_reflns_limit_l_min       -154
_diffrn_reflns_number            359456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             39204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         20567
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1037P)²+1145.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                16935
_reflns_number_total             20567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106436y_si_001_3.cif
_cod_data_source_block           Ti28
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4103182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
C1 C 0.34442(19) 0.56916(19) 0.05771(5) 0.0321(11) Uani 1 1 d .
C2 C 0.3803(2) 0.5469(3) 0.05655(7) 0.063(2) Uani 1 1 d .
H2A H 0.3704 0.5247 0.0503 0.094 Uiso 1 1 calc R
H2B H 0.3774 0.5262 0.0628 0.094 Uiso 1 1 calc R
H2C H 0.4162 0.5753 0.0558 0.094 Uiso 1 1 calc R
C3 C 0.3584(2) 0.6037(2) 0.06716(6) 0.0503(16) Uani 1 1 d .
H3A H 0.3346 0.6174 0.0677 0.076 Uiso 1 1 calc R
H3B H 0.3941 0.6326 0.0664 0.076 Uiso 1 1 calc R
H3C H 0.3556 0.5838 0.0735 0.076 Uiso 1 1 calc R
C4 C 0.3465(3) 0.5981(3) 0.04772(7) 0.073(2) Uani 1 1 d .
H4A H 0.3374 0.5746 0.0417 0.109 Uiso 1 1 calc R
H4B H 0.3817 0.6276 0.0468 0.109 Uiso 1 1 calc R
H4C H 0.3219 0.6108 0.0483 0.109 Uiso 1 1 calc R
C5 C 0.1524(2) 0.48265(18) 0.04775(4) 0.0286(11) Uani 1 1 d .
C6 C 0.1037(2) 0.4813(2) 0.05161(4) 0.0349(12) Uani 1 1 d .
H6A H 0.0969 0.5046 0.0473 0.052 Uiso 1 1 calc R
H6B H 0.1083 0.4927 0.0590 0.052 Uiso 1 1 calc R
H6C H 0.0743 0.4459 0.0511 0.052 Uiso 1 1 calc R
C7 C 0.2304(3) 0.5403(2) 0.01546(6) 0.0516(17) Uani 1 1 d .
C8 C 0.2533(6) 0.5404(5) 0.00481(9) 0.135(6) Uani 1 1 d U
H8A H 0.2267 0.5129 0.0004 0.203 Uiso 1 1 calc R
H8B H 0.2825 0.5343 0.0057 0.203 Uiso 1 1 calc R
H8C H 0.2655 0.5742 0.0014 0.203 Uiso 1 1 calc R
C9 C 0.2687(8) 0.5790(5) 0.02150(13) 0.213(9) Uani 1 1 d U
H9A H 0.2810 0.6126 0.0180 0.319 Uiso 1 1 calc R
H9B H 0.2977 0.5724 0.0223 0.319 Uiso 1 1 calc R
H9C H 0.2547 0.5795 0.0285 0.319 Uiso 1 1 calc R
C10 C 0.1916(7) 0.5532(8) 0.01428(18) 0.221(9) Uani 1 1 d U
H10A H 0.1644 0.5280 0.0096 0.331 Uiso 1 1 calc R
H10B H 0.2065 0.5881 0.0112 0.331 Uiso 1 1 calc R
H10C H 0.1765 0.5526 0.0212 0.331 Uiso 1 1 calc R
C11 C 0.02497(19) 0.27850(19) 0.00321(4) 0.0254(10) Uani 1 1 d .
C12 C 0.0059(3) 0.2808(2) -0.00770(4) 0.0410(14) Uani 1 1 d .
H12A H -0.0316 0.2569 -0.0081 0.062 Uiso 1 1 calc R
H12B H 0.0236 0.2708 -0.0129 0.062 Uiso 1 1 calc R
H12C H 0.0134 0.3163 -0.0092 0.062 Uiso 1 1 calc R
C13 C 0.0153(3) 0.3986(3) 0.02066(5) 0.0480(16) Uani 1 1 d .
C14 C 0.0114(3) 0.4320(3) 0.02931(6) 0.062(2) Uani 1 1 d .
H14A H 0.0462 0.4558 0.0321 0.093 Uiso 1 1 calc R
H14B H -0.0107 0.4097 0.0350 0.093 Uiso 1 1 calc R
H14C H -0.0036 0.4521 0.0264 0.093 Uiso 1 1 calc R
C15 C 0.0525(6) 0.4325(4) 0.01185(7) 0.119(5) Uani 1 1 d .
H15A H 0.0866 0.4563 0.0149 0.179 Uiso 1 1 calc R
H15B H 0.0386 0.4525 0.0084 0.179 Uiso 1 1 calc R
H15C H 0.0561 0.4102 0.0066 0.179 Uiso 1 1 calc R
C16 C -0.0359(4) 0.3626(5) 0.01614(11) 0.135(6) Uani 1 1 d U
H16A H -0.0321 0.3418 0.0106 0.203 Uiso 1 1 calc R
H16B H -0.0510 0.3824 0.0131 0.203 Uiso 1 1 calc R
H16C H -0.0588 0.3396 0.0217 0.203 Uiso 1 1 calc R
C17 C -0.04661(17) 0.14467(17) 0.03184(4) 0.0216(9) Uani 1 1 d .
C18 C -0.0922(2) 0.09073(19) 0.03247(4) 0.0314(11) Uani 1 1 d .
H18A H -0.1077 0.0796 0.0255 0.047 Uiso 1 1 calc R
H18B H -0.1181 0.0902 0.0373 0.047 Uiso 1 1 calc R
H18C H -0.0808 0.0670 0.0350 0.047 Uiso 1 1 calc R
C19 C -0.0712(2) 0.2572(3) 0.05114(6) 0.0522(18) Uani 1 1 d .
C20 C -0.0637(3) 0.3100(3) 0.05201(9) 0.085(3) Uani 1 1 d .
H20A H -0.0382 0.3292 0.0575 0.128 Uiso 1 1 calc R
H20B H -0.0968 0.3078 0.0538 0.128 Uiso 1 1 calc R
H20C H -0.0511 0.3282 0.0453 0.128 Uiso 1 1 calc R
C21 C -0.0840(7) 0.2339(6) 0.06223(13) 0.185(9) Uani 1 1 d U
H21A H -0.0568 0.2572 0.0671 0.277 Uiso 1 1 calc R
H21B H -0.0860 0.2000 0.0622 0.277 Uiso 1 1 calc R
H21C H -0.1175 0.2296 0.0645 0.277 Uiso 1 1 calc R
C22 C -0.1105(3) 0.2246(5) 0.04313(12) 0.133(5) Uani 1 1 d U
H22A H -0.1142 0.1899 0.0430 0.200 Uiso 1 1 calc R
H22B H -0.0993 0.2407 0.0362 0.200 Uiso 1 1 calc R
H22C H -0.1440 0.2215 0.0449 0.200 Uiso 1 1 calc R
C23 C 0.0127(2) 0.15421(19) 0.07614(4) 0.0308(11) Uani 1 1 d .
C24 C 0.0403(3) 0.1250(3) 0.07972(5) 0.0531(18) Uani 1 1 d .
H24A H 0.0593 0.1214 0.0738 0.080 Uiso 1 1 calc R
H24B H 0.0146 0.0905 0.0823 0.080 Uiso 1 1 calc R
H24C H 0.0647 0.1444 0.0854 0.080 Uiso 1 1 calc R
C25 C -0.0175(2) 0.1605(2) 0.08508(4) 0.0379(13) Uani 1 1 d .
H25A H 0.0053 0.1757 0.0912 0.057 Uiso 1 1 calc R
H25B H -0.0469 0.1265 0.0870 0.057 Uiso 1 1 calc R
H25C H -0.0306 0.1834 0.0828 0.057 Uiso 1 1 calc R
C26 C -0.0216(2) 0.1300(2) 0.06647(5) 0.0507(18) Uani 1 1 d .
H26A H -0.0012 0.1261 0.0609 0.076 Uiso 1 1 calc R
H26B H -0.0348 0.1526 0.0640 0.076 Uiso 1 1 calc R
H26C H -0.0509 0.0959 0.0683 0.076 Uiso 1 1 calc R
C27 C 0.06853(19) 0.34389(18) 0.06716(4) 0.0243(10) Uani 1 1 d .
C28 C 0.0451(2) 0.3716(2) 0.07287(4) 0.0329(12) Uani 1 1 d .
H28A H 0.0084 0.3472 0.0743 0.049 Uiso 1 1 calc R
H28B H 0.0480 0.4001 0.0685 0.049 Uiso 1 1 calc R
H28C H 0.0636 0.3857 0.0795 0.049 Uiso 1 1 calc R
C29 C 0.3685(2) 0.4697(3) 0.02063(5) 0.0510(17) Uani 1 1 d .
C30 C 0.3516(3) 0.4133(4) 0.01744(6) 0.072(2) Uani 1 1 d .
H30A H 0.3137 0.3933 0.0167 0.108 Uiso 1 1 calc R
H30B H 0.3626 0.3973 0.0229 0.108 Uiso 1 1 calc R
H30C H 0.3678 0.4133 0.0107 0.108 Uiso 1 1 calc R
C31 C 0.4266(3) 0.5028(3) 0.02178(7) 0.067(2) Uani 1 1 d .
H31A H 0.4390 0.4867 0.0269 0.100 Uiso 1 1 calc R
H31B H 0.4353 0.5374 0.0243 0.100 Uiso 1 1 calc R
H31C H 0.4432 0.5059 0.0149 0.100 Uiso 1 1 calc R
C32 C 0.3472(3) 0.4935(5) 0.01281(8) 0.110(5) Uani 1 1 d .
H32A H 0.3094 0.4711 0.0122 0.164 Uiso 1 1 calc R
H32B H 0.3632 0.4968 0.0059 0.164 Uiso 1 1 calc R
H32C H 0.3552 0.5279 0.0153 0.164 Uiso 1 1 calc R
C33 C 0.1902(3) 0.3610(3) -0.00520(4) 0.0532(18) Uani 1 1 d .
C34 C 0.2452(4) 0.3937(6) -0.00883(8) 0.143(7) Uani 1 1 d .
H34A H 0.2594 0.4292 -0.0061 0.215 Uiso 1 1 calc R
H34B H 0.2462 0.3944 -0.0166 0.215 Uiso 1 1 calc R
H34C H 0.2660 0.3790 -0.0062 0.215 Uiso 1 1 calc R
C35 C 0.1624(5) 0.3042(4) -0.00884(7) 0.096(4) Uani 1 1 d .
H35A H 0.1267 0.2864 -0.0062 0.144 Uiso 1 1 calc R
H35B H 0.1809 0.2871 -0.0061 0.144 Uiso 1 1 calc R
H35C H 0.1618 0.3030 -0.0166 0.144 Uiso 1 1 calc R
C36 C 0.1583(3) 0.3873(3) -0.00817(7) 0.069(2) Uani 1 1 d .
H36A H 0.1225 0.3658 -0.0057 0.103 Uiso 1 1 calc R
H36B H 0.1583 0.3910 -0.0158 0.103 Uiso 1 1 calc R
H36C H 0.1739 0.4216 -0.0049 0.103 Uiso 1 1 calc R
C37 C 0.09514(18) 0.15434(18) 0.01149(3) 0.0211(9) Uani 1 1 d .
C38 C 0.14962(19) 0.1787(2) 0.01627(4) 0.0279(10) Uani 1 1 d .
H38A H 0.1716 0.2132 0.0132 0.042 Uiso 1 1 calc R
H38B H 0.1646 0.1566 0.0147 0.042 Uiso 1 1 calc R
H38C H 0.1475 0.1818 0.0239 0.042 Uiso 1 1 calc R
C39 C 0.0981(2) 0.1546(2) -0.00054(4) 0.0281(10) Uani 1 1 d .
H39A H 0.1117 0.1321 -0.0028 0.042 Uiso 1 1 calc R
H39B H 0.1213 0.1901 -0.0030 0.042 Uiso 1 1 calc R
H39C H 0.0634 0.1417 -0.0035 0.042 Uiso 1 1 calc R
C40 C 0.0598(2) 0.10075(19) 0.01609(4) 0.0306(11) Uani 1 1 d .
H40A H 0.0594 0.1032 0.0238 0.046 Uiso 1 1 calc R
H40B H 0.0728 0.0774 0.0141 0.046 Uiso 1 1 calc R
H40C H 0.0245 0.0871 0.0134 0.046 Uiso 1 1 calc R
C41 C 0.09948(18) 0.12569(18) 0.05022(3) 0.0228(9) Uani 1 1 d .
C42 C 0.0690(2) 0.06738(18) 0.04996(4) 0.0299(11) Uani 1 1 d .
H42A H 0.0481 0.0559 0.0435 0.045 Uiso 1 1 calc R
H42B H 0.0460 0.0545 0.0561 0.045 Uiso 1 1 calc R
H42C H 0.0929 0.0537 0.0501 0.045 Uiso 1 1 calc R
C43 C 0.27318(18) 0.23668(19) 0.03893(4) 0.0269(10) Uani 1 1 d .
C44 C 0.3118(2) 0.2224(2) 0.03463(5) 0.0395(13) Uani 1 1 d .
H44A H 0.3149 0.1986 0.0395 0.059 Uiso 1 1 calc R
H44B H 0.3457 0.2539 0.0338 0.059 Uiso 1 1 calc R
H44C H 0.2998 0.2055 0.0278 0.059 Uiso 1 1 calc R
C45 C 0.2546(3) 0.2141(3) 0.07564(5) 0.0464(15) Uani 1 1 d .
C46 C 0.2758(5) 0.1821(5) 0.07075(7) 0.100(4) Uani 1 1 d .
H46A H 0.2962 0.1999 0.0645 0.150 Uiso 1 1 calc R
H46B H 0.2470 0.1480 0.0688 0.150 Uiso 1 1 calc R
H46C H 0.2981 0.1778 0.0759 0.150 Uiso 1 1 calc R
C47 C 0.2232(4) 0.1893(3) 0.08544(6) 0.069(2) Uani 1 1 d .
H47A H 0.2106 0.2116 0.0884 0.104 Uiso 1 1 calc R
H47B H 0.2450 0.1850 0.0907 0.104 Uiso 1 1 calc R
H47C H 0.1935 0.1553 0.0837 0.104 Uiso 1 1 calc R
C48 C 0.2943(3) 0.2714(4) 0.07827(8) 0.089(3) Uani 1 1 d .
H48A H 0.3155 0.2884 0.0720 0.134 Uiso 1 1 calc R
H48B H 0.3169 0.2727 0.0840 0.134 Uiso 1 1 calc R
H48C H 0.2758 0.2895 0.0804 0.134 Uiso 1 1 calc R
C49 C 0.3968(2) 0.3928(2) 0.05396(4) 0.0380(13) Uani 1 1 d .
C50 C 0.4252(3) 0.3882(5) 0.06310(7) 0.087(3) Uani 1 1 d .
H50A H 0.4292 0.4134 0.0685 0.131 Uiso 1 1 calc R
H50B H 0.4596 0.3950 0.0608 0.131 Uiso 1 1 calc R
H50C H 0.4057 0.3530 0.0660 0.131 Uiso 1 1 calc R
C51 C 0.4265(3) 0.4499(4) 0.05035(10) 0.100(4) Uani 1 1 d .
H51A H 0.4087 0.4544 0.0443 0.150 Uiso 1 1 calc R
H51B H 0.4619 0.4593 0.0483 0.150 Uiso 1 1 calc R
H51C H 0.4277 0.4724 0.0561 0.150 Uiso 1 1 calc R
C52 C 0.3896(3) 0.3572(5) 0.04521(8) 0.113(5) Uani 1 1 d .
H52A H 0.3707 0.3626 0.0395 0.169 Uiso 1 1 calc R
H52B H 0.3697 0.3212 0.0477 0.169 Uiso 1 1 calc R
H52C H 0.4236 0.3642 0.0427 0.169 Uiso 1 1 calc R
C53 C 0.5781(11) 0.5208(7) 0.0721(2) 0.135(10) Uani 0.50 1 d PU
H53A H 0.5813 0.5096 0.0791 0.203 Uiso 0.50 1 calc PR
H53B H 0.5461 0.5225 0.0716 0.203 Uiso 0.50 1 calc PR
H53C H 0.6080 0.5552 0.0706 0.203 Uiso 0.50 1 calc PR
C54 C 0.5764(6) 0.4844(6) 0.06447(16) 0.097(6) Uani 0.50 1 d PGU
C55 C 0.5740(6) 0.4389(7) 0.06795(11) 0.103(6) Uani 0.50 1 d PGU
H55 H 0.5768 0.4337 0.0753 0.123 Uiso 0.50 1 calc PR
C56 C 0.5676(6) 0.4009(5) 0.06073(15) 0.119(7) Uani 0.50 1 d PGU
H56 H 0.5660 0.3699 0.0631 0.143 Uiso 0.50 1 calc PR
C57 C 0.5636(7) 0.4085(7) 0.05003(13) 0.135(8) Uani 0.50 1 d PGU
H57 H 0.5592 0.3826 0.0451 0.162 Uiso 0.50 1 calc PR
C58 C 0.5659(6) 0.4540(8) 0.04656(12) 0.129(8) Uani 0.50 1 d PGU
H58 H 0.5632 0.4591 0.0392 0.155 Uiso 0.50 1 calc PR
C59 C 0.5724(6) 0.4919(6) 0.05378(17) 0.131(12) Uani 0.50 1 d PG
H59 H 0.5740 0.5230 0.0514 0.157 Uiso 0.50 1 calc PR
O1 O 0.17941(12) 0.40537(12) 0.04540(2) 0.0213(6) Uani 1 1 d .
O2 O 0.21387(12) 0.43074(12) 0.06754(2) 0.0223(6) Uani 1 1 d .
O3 O 0.29255(13) 0.52697(12) 0.05915(3) 0.0262(7) Uani 1 1 d .
O4 O 0.25878(13) 0.48237(12) 0.03903(3) 0.0273(7) Uani 1 1 d .
O5 O 0.28140(12) 0.43238(12) 0.05227(2) 0.0244(7) Uani 1 1 d .
O6 O 0.18774(13) 0.49198(12) 0.05419(3) 0.0261(7) Uani 1 1 d .
O7 O 0.21343(16) 0.49246(14) 0.02036(3) 0.0362(9) Uani 1 1 d .
O8 O 0.14047(13) 0.38533(12) 0.02380(2) 0.0238(7) Uani 1 1 d .
O9 O 0.23168(13) 0.40750(12) 0.02646(2) 0.0252(7) Uani 1 1 d .
O10 O 0.15377(15) 0.47329(13) 0.03798(3) 0.0311(8) Uani 1 1 d .
O11 O 0.04466(13) 0.31992(13) 0.00862(2) 0.0255(7) Uani 1 1 d .
O12 O 0.01287(12) 0.26051(12) 0.02683(2) 0.0205(6) Uani 1 1 d .
O13 O 0.07591(12) 0.32325(12) 0.03911(2) 0.0198(6) Uani 1 1 d .
O14 O 0.10497(12) 0.29188(12) 0.01919(2) 0.0209(6) Uani 1 1 d .
O15 O 0.03734(13) 0.37071(13) 0.02512(3) 0.0259(7) Uani 1 1 d .
O16 O -0.03520(12) 0.17361(12) 0.03991(2) 0.0230(7) Uani 1 1 d .
O17 O 0.07175(12) 0.25655(12) 0.05276(2) 0.0198(6) Uani 1 1 d .
O18 O 0.06372(12) 0.21860(12) 0.03452(2) 0.0192(6) Uani 1 1 d .
O19 O -0.02337(12) 0.26083(13) 0.04850(3) 0.0245(7) Uani 1 1 d .
O20 O 0.05268(12) 0.20469(12) 0.07321(2) 0.0221(6) Uani 1 1 d .
O21 O 0.15154(12) 0.28991(12) 0.07890(2) 0.0211(6) Uani 1 1 d .
O22 O 0.15685(12) 0.33162(12) 0.06164(2) 0.0202(6) Uani 1 1 d .
O23 O 0.13717(12) 0.23165(12) 0.05954(2) 0.0193(6) Uani 1 1 d .
O24 O 0.06722(12) 0.30458(12) 0.07160(2) 0.0227(7) Uani 1 1 d .
O25 O 0.23870(12) 0.29708(12) 0.05322(2) 0.0217(6) Uani 1 1 d .
O26 O 0.25865(12) 0.36808(12) 0.06950(2) 0.0221(7) Uani 1 1 d .
O27 O 0.27340(12) 0.36636(12) 0.03974(2) 0.0237(7) Uani 1 1 d .
O28 O 0.34678(13) 0.38342(14) 0.05721(3) 0.0299(8) Uani 1 1 d .
O29 O 0.34541(14) 0.46791(14) 0.03069(3) 0.0341(8) Uani 1 1 d .
O30 O 0.20656(12) 0.30697(12) 0.02330(2) 0.0226(7) Uani 1 1 d .
O31 O 0.19163(14) 0.36034(14) 0.00592(3) 0.0294(8) Uani 1 1 d .
O32 O 0.02034(12) 0.23577(12) 0.00627(2) 0.0232(7) Uani 1 1 d .
O33 O -0.02232(12) 0.15796(12) 0.02314(2) 0.0208(6) Uani 1 1 d .
O34 O 0.07395(12) 0.18663(12) 0.01436(2) 0.0206(6) Uani 1 1 d .
O35 O 0.15843(12) 0.30384(11) 0.04126(2) 0.0190(6) Uani 1 1 d .
O36 O 0.07706(12) 0.14987(12) 0.04674(2) 0.0216(6) Uani 1 1 d .
O37 O 0.16999(12) 0.22697(12) 0.04074(2) 0.0195(6) Uani 1 1 d .
O38 O 0.22115(13) 0.21779(13) 0.06791(2) 0.0247(7) Uani 1 1 d .
O39 O 0.14486(12) 0.14685(12) 0.05398(2) 0.0233(7) Uani 1 1 d .
O40 O 0.24900(13) 0.21360(13) 0.04728(3) 0.0253(7) Uani 1 1 d .
O41 O 0.26812(13) 0.27076(13) 0.03396(3) 0.0260(7) Uani 1 1 d .
O42 O 0.08827(13) 0.36197(12) 0.05829(2) 0.0230(7) Uani 1 1 d .
Ti1 Ti 0.13150(3) 0.34195(3) 0.048872(6) 0.01820(17) Uani 1 1 d .
Ti2 Ti 0.20115(3) 0.36858(3) 0.073017(6) 0.01916(18) Uani 1 1 d .
Ti3 Ti 0.24034(3) 0.46619(3) 0.055079(6) 0.02199(18) Uani 1 1 d .
Ti4 Ti 0.19599(4) 0.44655(3) 0.030647(6) 0.0255(2) Uani 1 1 d .
Ti5 Ti 0.06758(3) 0.33207(3) 0.024387(6) 0.02090(18) Uani 1 1 d .
Ti6 Ti 0.02208(3) 0.25092(3) 0.041391(6) 0.01854(17) Uani 1 1 d .
Ti7 Ti 0.10330(3) 0.26187(3) 0.067759(6) 0.01814(17) Uani 1 1 d .
Ti8 Ti 0.19651(3) 0.22575(3) 0.055990(6) 0.02025(18) Uani 1 1 d .
Ti9 Ti 0.28194(3) 0.36846(3) 0.055696(6) 0.02138(18) Uani 1 1 d .
Ti10 Ti 0.28301(3) 0.43411(3) 0.036784(7) 0.02469(19) Uani 1 1 d .
Ti11 Ti 0.17502(3) 0.34517(3) 0.019234(6) 0.02155(18) Uani 1 1 d .
Ti12 Ti 0.04791(3) 0.22249(3) 0.019932(6) 0.01802(17) Uani 1 1 d .
Ti13 Ti 0.11072(3) 0.22888(3) 0.044974(6) 0.01734(17) Uani 1 1 d .
Ti14 Ti 0.21827(3) 0.29796(3) 0.036773(6) 0.02019(18) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 C1 C3 107.9(5) . .
O3 C1 C4 108.9(5) . .
C3 C1 C4 111.2(6) . .
O3 C1 C2 108.3(4) . .
C3 C1 C2 111.3(5) . .
C4 C1 C2 109.1(6) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O6 C5 O10 124.6(5) . .
O6 C5 C6 119.0(5) . .
O10 C5 C6 116.4(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C9 C7 C10 106.4(15) . .
C9 C7 O7 109.3(8) . .
C10 C7 O7 113.7(9) . .
C9 C7 C8 108.1(12) . .
C10 C7 C8 109.7(12) . .
O7 C7 C8 109.4(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O11 C11 O32 125.0(4) . .
O11 C11 C12 116.9(4) . .
O32 C11 C12 118.1(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O15 C13 C16 110.3(7) . .
O15 C13 C14 107.7(5) . .
C16 C13 C14 111.6(7) . .
O15 C13 C15 106.4(6) . .
C16 C13 C15 109.7(9) . .
C14 C13 C15 111.1(7) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O33 C17 O16 124.9(4) . .
O33 C17 C18 116.7(4) . .
O16 C17 C18 118.3(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O19 C19 C20 109.0(5) . .
O19 C19 C22 108.7(6) . .
C20 C19 C22 113.3(8) . .
O19 C19 C21 105.6(8) . .
C20 C19 C21 106.5(9) . .
C22 C19 C21 113.4(10) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O20 C23 C25 107.4(4) . .
O20 C23 C26 107.3(4) . .
C25 C23 C26 111.2(5) . .
O20 C23 C24 105.9(5) . .
C25 C23 C24 111.6(5) . .
C26 C23 C24 113.1(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O42 C27 O24 125.3(4) . .
O42 C27 C28 116.2(4) . .
O24 C27 C28 118.5(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O29 C29 C31 107.9(6) . .
O29 C29 C32 106.8(6) . .
C31 C29 C32 111.4(6) . .
O29 C29 C30 107.6(5) . .
C31 C29 C30 112.4(6) . .
C32 C29 C30 110.3(8) . .
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 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O31 C33 C34 106.6(6) . .
O31 C33 C35 106.8(6) . .
C34 C33 C35 115.8(9) . .
O31 C33 C36 106.3(6) . .
C34 C33 C36 110.1(8) . .
C35 C33 C36 110.7(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O34 C37 C40 107.5(4) . .
O34 C37 C39 107.2(4) . .
C40 C37 C39 113.3(4) . .
O34 C37 C38 107.4(4) . .
C40 C37 C38 110.9(4) . .
C39 C37 C38 110.3(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O39 C41 O36 125.3(4) . .
O39 C41 C42 117.5(4) . .
O36 C41 C42 117.2(4) . .
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 . .
O41 C43 O40 125.9(4) . .
O41 C43 C44 117.2(5) . .
O40 C43 C44 117.0(5) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O38 C45 C47 108.5(6) . .
O38 C45 C46 106.8(5) . .
C47 C45 C46 112.4(7) . .
O38 C45 C48 103.9(5) . .
C47 C45 C48 107.8(7) . .
C46 C45 C48 116.8(8) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O28 C49 C52 108.2(5) . .
O28 C49 C50 110.0(5) . .
C52 C49 C50 114.0(8) . .
O28 C49 C51 105.5(5) . .
C52 C49 C51 111.4(8) . .
C50 C49 C51 107.3(7) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 H53A 109.5 . .
C54 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C54 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C59 120.0 . .
C55 C54 C53 119.3(17) . .
C59 C54 C53 120.5(18) . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C57 120.0 . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C54 120.0 . .
C58 C59 H59 120.0 . .
C54 C59 H59 120.0 . .
Ti1 O1 Ti4 131.24(16) . .
Ti1 O1 Ti3 129.67(16) . .
Ti4 O1 Ti3 99.09(13) . .
Ti2 O2 Ti3 135.81(18) . .
C1 O3 Ti3 150.2(3) . .
Ti10 O4 Ti4 97.23(15) . .
Ti10 O4 Ti3 97.20(15) . .
Ti4 O4 Ti3 109.65(16) . .
Ti9 O5 Ti3 139.97(18) . .
Ti9 O5 Ti10 103.63(15) . .
Ti3 O5 Ti10 100.45(15) . .
C5 O6 Ti3 131.7(3) . .
C7 O7 Ti4 158.8(4) . .
Ti5 O8 Ti4 145.43(19) . .
Ti5 O8 Ti11 102.70(15) . .
Ti4 O8 Ti11 103.76(15) . .
Ti10 O9 Ti4 97.30(15) . .
Ti10 O9 Ti11 148.14(19) . .
Ti4 O9 Ti11 102.39(16) . .
C5 O10 Ti4 129.0(3) . .
C11 O11 Ti5 129.7(3) . .
Ti6 O12 Ti5 102.30(14) . .
Ti6 O12 Ti12 100.25(14) . .
Ti5 O12 Ti12 98.92(14) . .
Ti1 O13 Ti5 137.92(17) . .
Ti1 O13 Ti6 109.70(15) . .
Ti5 O13 Ti6 101.74(14) . .
Ti11 O14 Ti12 156.99(19) . .
Ti11 O14 Ti5 101.37(14) . .
Ti12 O14 Ti5 99.32(14) . .
C13 O15 Ti5 153.3(3) . .
C17 O16 Ti6 128.1(3) . .
Ti13 O17 Ti6 99.52(13) . .
Ti13 O17 Ti7 98.67(14) . .
Ti6 O17 Ti7 160.33(17) . .
Ti13 O17 Ti1 93.55(12) . .
Ti6 O17 Ti1 93.89(12) . .
Ti7 O17 Ti1 92.38(12) . .
Ti13 O18 Ti12 150.57(18) . .
Ti13 O18 Ti6 101.41(14) . .
Ti12 O18 Ti6 98.85(13) . .
C19 O19 Ti6 159.0(4) . .
C23 O20 Ti7 170.5(3) . .
Ti7 O21 Ti2 149.79(19) . 17_554
Ti7 O21 Ti2 100.07(14) . .
Ti2 O21 Ti2 102.17(14) 17_554 .
Ti1 O22 Ti2 141.63(18) . .
Ti1 O22 Ti7 108.83(15) . .
Ti2 O22 Ti7 105.30(14) . .
Ti8 O23 Ti7 151.59(17) . .
Ti8 O23 Ti13 98.13(13) . .
Ti7 O23 Ti13 103.32(14) . .
C27 O24 Ti7 131.4(3) . .
Ti9 O25 Ti8 159.54(18) . .
Ti9 O25 Ti14 100.63(14) . .
Ti8 O25 Ti14 99.22(13) . .
Ti2 O26 Ti9 126.00(18) . .
Ti14 O27 Ti10 132.62(18) . .
Ti14 O27 Ti9 104.86(15) . .
Ti10 O27 Ti9 102.14(14) . .
C49 O28 Ti9 156.9(3) . .
C29 O29 Ti10 138.5(4) . .
Ti14 O30 Ti11 123.21(17) . .
C33 O31 Ti11 163.5(4) . .
C11 O32 Ti12 127.0(3) . .
C17 O33 Ti12 128.2(3) . .
C37 O34 Ti12 170.8(3) . .
Ti1 O35 Ti14 148.86(17) . .
Ti1 O35 Ti13 105.23(14) . .
Ti14 O35 Ti13 97.94(14) . .
C41 O36 Ti13 126.0(3) . .
Ti13 O37 Ti14 103.78(15) . .
Ti13 O37 Ti8 95.97(13) . .
Ti14 O37 Ti8 100.30(13) . .
C45 O38 Ti8 162.3(4) . .
C41 O39 Ti8 127.6(3) . .
C43 O40 Ti8 128.2(3) . .
C43 O41 Ti14 129.1(3) . .
C27 O42 Ti1 128.6(3) . .
O1 Ti1 O22 102.43(14) . .
O1 Ti1 O13 105.60(14) . .
O22 Ti1 O13 150.62(14) . .
O1 Ti1 O35 98.77(14) . .
O22 Ti1 O35 90.98(13) . .
O13 Ti1 O35 93.29(13) . .
O1 Ti1 O42 97.10(14) . .
O22 Ti1 O42 84.59(13) . .
O13 Ti1 O42 83.41(13) . .
O35 Ti1 O42 164.09(13) . .
O1 Ti1 O17 176.02(14) . .
O22 Ti1 O17 77.70(12) . .
O13 Ti1 O17 74.96(12) . .
O35 Ti1 O17 77.25(12) . .
O42 Ti1 O17 86.87(12) . .
O1 Ti1 Ti13 136.84(11) . .
O22 Ti1 Ti13 80.84(10) . .
O13 Ti1 Ti13 84.72(9) . .
O35 Ti1 Ti13 38.16(9) . .
O42 Ti1 Ti13 125.93(10) . .
O17 Ti1 Ti13 39.19(8) . .
O1 Ti1 Ti6 141.05(11) . .
O22 Ti1 Ti6 116.40(10) . .
O13 Ti1 Ti6 35.62(9) . .
O35 Ti1 Ti6 84.22(9) . .
O42 Ti1 Ti6 84.10(9) . .
O17 Ti1 Ti6 39.34(8) . .
Ti13 Ti1 Ti6 57.91(2) . .
O1 Ti1 Ti7 139.48(11) . .
O22 Ti1 Ti7 37.25(10) . .
O13 Ti1 Ti7 113.83(10) . .
O35 Ti1 Ti7 88.21(9) . .
O42 Ti1 Ti7 79.01(9) . .
O17 Ti1 Ti7 41.10(8) . .
Ti13 Ti1 Ti7 58.65(2) . .
Ti6 Ti1 Ti7 79.16(3) . .
O26 Ti2 O2 101.52(15) . .
O26 Ti2 O22 101.37(14) . .
O2 Ti2 O22 91.68(14) . .
O26 Ti2 O21 113.75(14) . 17_554
O2 Ti2 O21 103.19(14) . 17_554
O22 Ti2 O21 137.63(14) . 17_554
O26 Ti2 O21 102.42(14) . .
O2 Ti2 O21 154.36(14) . .
O22 Ti2 O21 74.74(12) . .
O21 Ti2 O21 75.18(14) 17_554 .
O26 Ti2 Ti7 110.49(11) . .
O2 Ti2 Ti7 124.25(10) . .
O22 Ti2 Ti7 38.93(10) . .
O21 Ti2 Ti7 103.81(10) 17_554 .
O21 Ti2 Ti7 36.48(8) . .
O26 Ti2 Ti2 101.69(10) . 17_554
O2 Ti2 Ti2 144.21(10) . 17_554
O22 Ti2 Ti2 109.88(10) . 17_554
O21 Ti2 Ti2 42.01(9) 17_554 17_554
O21 Ti2 Ti2 35.82(8) . 17_554
Ti7 Ti2 Ti2 70.96(3) . 17_554
O26 Ti2 Ti9 27.85(10) . .
O2 Ti2 Ti9 87.99(10) . .
O22 Ti2 Ti9 77.55(10) . .
O21 Ti2 Ti9 141.27(10) 17_554 .
O21 Ti2 Ti9 109.49(9) . .
Ti7 Ti2 Ti9 99.66(3) . .
Ti2 Ti2 Ti9 123.63(3) 17_554 .
O3 Ti3 O2 103.84(15) . .
O3 Ti3 O5 97.07(15) . .
O2 Ti3 O5 93.44(14) . .
O3 Ti3 O6 94.44(15) . .
O2 Ti3 O6 94.20(14) . .
O5 Ti3 O6 164.24(13) . .
O3 Ti3 O4 93.07(14) . .
O2 Ti3 O4 161.76(14) . .
O5 Ti3 O4 77.48(14) . .
O6 Ti3 O4 91.23(14) . .
O3 Ti3 O1 161.52(14) . .
O2 Ti3 O1 93.90(13) . .
O5 Ti3 O1 86.84(13) . .
O6 Ti3 O1 78.92(12) . .
O4 Ti3 O1 70.07(12) . .
O3 Ti3 Ti10 104.71(12) . .
O2 Ti3 Ti10 127.23(11) . .
O5 Ti3 Ti10 39.79(10) . .
O6 Ti3 Ti10 126.33(10) . .
O4 Ti3 Ti10 39.16(10) . .
O1 Ti3 Ti10 67.21(9) . .
O3 Ti3 Ti4 121.51(11) . .
O2 Ti3 Ti4 133.21(10) . .
O5 Ti3 Ti4 91.98(10) . .
O6 Ti3 Ti4 72.79(9) . .
O4 Ti3 Ti4 33.58(9) . .
O1 Ti3 Ti4 40.09(8) . .
Ti10 Ti3 Ti4 54.32(3) . .
O7 Ti4 O4 98.67(16) . .
O7 Ti4 O8 100.17(15) . .
O4 Ti4 O8 153.07(15) . .
O7 Ti4 O9 102.50(17) . .
O4 Ti4 O9 79.61(14) . .
O8 Ti4 O9 77.66(14) . .
O7 Ti4 O10 92.08(17) . .
O4 Ti4 O10 98.54(15) . .
O8 Ti4 O10 99.82(15) . .
O9 Ti4 O10 165.42(14) . .
O7 Ti4 O1 167.22(15) . .
O4 Ti4 O1 73.71(13) . .
O8 Ti4 O1 90.59(13) . .
O9 Ti4 O1 86.43(13) . .
O10 Ti4 O1 79.21(13) . .
O7 Ti4 Ti10 111.15(14) . .
O4 Ti4 Ti10 41.15(11) . .
O8 Ti4 Ti10 113.23(10) . .
O9 Ti4 Ti10 39.57(9) . .
O10 Ti4 Ti10 134.24(10) . .
O1 Ti4 Ti10 70.08(9) . .
O7 Ti4 Ti11 104.09(13) . .
O4 Ti4 Ti11 117.28(11) . .
O8 Ti4 Ti11 38.85(10) . .
O9 Ti4 Ti11 38.81(9) . .
O10 Ti4 Ti11 137.14(11) . .
O1 Ti4 Ti11 88.60(9) . .
Ti10 Ti4 Ti11 76.15(3) . .
O7 Ti4 Ti3 128.23(12) . .
O4 Ti4 Ti3 36.78(10) . .
O8 Ti4 Ti3 131.38(10) . .
O9 Ti4 Ti3 94.07(10) . .
O10 Ti4 Ti3 76.70(10) . .
O1 Ti4 Ti3 40.81(8) . .
Ti10 Ti4 Ti3 57.83(3) . .
Ti11 Ti4 Ti3 118.45(3) . .
O15 Ti5 O13 100.30(14) . .
O15 Ti5 O8 101.15(15) . .
O13 Ti5 O8 88.93(13) . .
O15 Ti5 O12 106.31(15) . .
O13 Ti5 O12 77.91(13) . .
O8 Ti5 O12 151.20(14) . .
O15 Ti5 O11 86.28(14) . .
O13 Ti5 O11 164.36(13) . .
O8 Ti5 O11 103.81(14) . .
O12 Ti5 O11 86.65(13) . .
O15 Ti5 O14 164.47(14) . .
O13 Ti5 O14 94.96(13) . .
O8 Ti5 O14 76.12(13) . .
O12 Ti5 O14 79.61(13) . .
O11 Ti5 O14 79.67(13) . .
O15 Ti5 Ti6 108.11(11) . .
O13 Ti5 Ti6 39.58(9) . .
O8 Ti5 Ti6 123.53(10) . .
O12 Ti5 Ti6 38.34(9) . .
O11 Ti5 Ti6 124.90(10) . .
O14 Ti5 Ti6 85.55(9) . .
O15 Ti5 Ti12 143.81(12) . .
O13 Ti5 Ti12 90.19(9) . .
O8 Ti5 Ti12 113.68(10) . .
O12 Ti5 Ti12 42.05(9) . .
O11 Ti5 Ti12 76.50(9) . .
O14 Ti5 Ti12 37.97(9) . .
Ti6 Ti5 Ti12 60.55(3) . .
O15 Ti5 Ti11 138.92(12) . .
O13 Ti5 Ti11 91.56(10) . .
O8 Ti5 Ti11 39.42(10) . .
O12 Ti5 Ti11 114.64(10) . .
O11 Ti5 Ti11 92.67(10) . .
O14 Ti5 Ti11 36.72(9) . .
Ti6 Ti5 Ti11 105.96(3) . .
Ti12 Ti5 Ti11 74.35(3) . .
O19 Ti6 O12 106.82(15) . .
O19 Ti6 O13 99.51(14) . .
O12 Ti6 O13 78.03(13) . .
O19 Ti6 O17 102.21(14) . .
O12 Ti6 O17 146.69(13) . .
O13 Ti6 O17 81.45(13) . .
O19 Ti6 O16 87.62(14) . .
O12 Ti6 O16 88.75(13) . .
O13 Ti6 O16 166.30(13) . .
O17 Ti6 O16 108.62(13) . .
O19 Ti6 O18 164.44(14) . .
O12 Ti6 O18 80.11(12) . .
O13 Ti6 O18 95.53(12) . .
O17 Ti6 O18 76.06(12) . .
O16 Ti6 O18 78.49(12) . .
O19 Ti6 Ti5 107.85(11) . .
O12 Ti6 Ti5 39.36(9) . .
O13 Ti6 Ti5 38.68(9) . .
O17 Ti6 Ti5 115.51(9) . .
O16 Ti6 Ti5 127.93(9) . .
O18 Ti6 Ti5 86.44(9) . .
O19 Ti6 Ti13 140.76(11) . .
O12 Ti6 Ti13 112.34(10) . .
O13 Ti6 Ti13 86.47(9) . .
O17 Ti6 Ti13 39.96(9) . .
O16 Ti6 Ti13 95.41(9) . .
O18 Ti6 Ti13 36.19(8) . .
Ti5 Ti6 Ti13 100.89(3) . .
O19 Ti6 Ti12 144.90(11) . .
O12 Ti6 Ti12 41.87(9) . .
O13 Ti6 Ti12 89.54(9) . .
O17 Ti6 Ti12 112.69(9) . .
O16 Ti6 Ti12 78.09(9) . .
O18 Ti6 Ti12 38.48(8) . .
Ti5 Ti6 Ti12 60.61(3) . .
Ti13 Ti6 Ti12 73.15(3) . .
O19 Ti6 Ti1 104.44(11) . .
O12 Ti6 Ti1 108.99(10) . .
O13 Ti6 Ti1 34.68(9) . .
O17 Ti6 Ti1 46.77(9) . .
O16 Ti6 Ti1 153.97(10) . .
O18 Ti6 Ti1 85.79(9) . .
Ti5 Ti6 Ti1 70.79(3) . .
Ti13 Ti6 Ti1 60.64(2) . .
Ti12 Ti6 Ti1 102.15(3) . .
O20 Ti7 O21 103.16(14) . .
O20 Ti7 O23 98.89(14) . .
O21 Ti7 O23 98.66(13) . .
O20 Ti7 O22 173.67(15) . .
O21 Ti7 O22 78.50(13) . .
O23 Ti7 O22 86.82(13) . .
O20 Ti7 O24 92.55(14) . .
O21 Ti7 O24 93.70(13) . .
O23 Ti7 O24 160.74(13) . .
O22 Ti7 O24 81.22(13) . .
O20 Ti7 O17 98.64(14) . .
O21 Ti7 O17 158.20(13) . .
O23 Ti7 O17 78.13(12) . .
O22 Ti7 O17 79.79(12) . .
O24 Ti7 O17 84.90(12) . .
O20 Ti7 Ti13 102.91(11) . .
O21 Ti7 Ti13 132.94(10) . .
O23 Ti7 Ti13 38.80(9) . .
O22 Ti7 Ti13 79.83(9) . .
O24 Ti7 Ti13 123.39(9) . .
O17 Ti7 Ti13 39.39(9) . .
O20 Ti7 Ti2 144.40(11) . .
O21 Ti7 Ti2 43.45(10) . .
O23 Ti7 Ti2 98.56(9) . .
O22 Ti7 Ti2 35.76(9) . .
O24 Ti7 Ti2 80.40(9) . .
O17 Ti7 Ti2 115.21(9) . .
Ti13 Ti7 Ti2 110.10(3) . .
O20 Ti7 Ti1 143.13(11) . .
O21 Ti7 Ti1 112.10(10) . .
O23 Ti7 Ti1 86.47(9) . .
O22 Ti7 Ti1 33.92(9) . .
O24 Ti7 Ti1 75.17(9) . .
O17 Ti7 Ti1 46.52(8) . .
Ti13 Ti7 Ti1 60.00(2) . .
Ti2 Ti7 Ti1 68.73(3) . .
O38 Ti8 O25 103.08(15) . .
O38 Ti8 O23 106.13(15) . .
O25 Ti8 O23 93.81(14) . .
O38 Ti8 O39 94.37(14) . .
O25 Ti8 O39 161.72(13) . .
O23 Ti8 O39 86.42(13) . .
O38 Ti8 O40 91.94(15) . .
O25 Ti8 O40 87.78(14) . .
O23 Ti8 O40 160.95(13) . .
O39 Ti8 O40 86.23(13) . .
O38 Ti8 O37 171.06(14) . .
O25 Ti8 O37 81.51(13) . .
O23 Ti8 O37 80.97(12) . .
O39 Ti8 O37 80.48(12) . .
O40 Ti8 O37 80.49(12) . .
O38 Ti8 Ti13 147.35(12) . .
O25 Ti8 Ti13 88.60(10) . .
O23 Ti8 Ti13 41.97(9) . .
O39 Ti8 Ti13 79.35(9) . .
O40 Ti8 Ti13 119.23(10) . .
O37 Ti8 Ti13 39.08(8) . .
O38 Ti8 Ti14 144.99(12) . .
O25 Ti8 Ti14 43.94(9) . .
O23 Ti8 Ti14 90.23(9) . .
O39 Ti8 Ti14 117.81(9) . .
O40 Ti8 Ti14 77.77(10) . .
O37 Ti8 Ti14 37.93(9) . .
Ti13 Ti8 Ti14 59.30(3) . .
O28 Ti9 O25 110.40(16) . .
O28 Ti9 O26 104.69(15) . .
O25 Ti9 O26 96.15(14) . .
O28 Ti9 O5 108.59(16) . .
O25 Ti9 O5 136.60(14) . .
O26 Ti9 O5 91.77(14) . .
O28 Ti9 O27 102.73(15) . .
O25 Ti9 O27 78.14(13) . .
O26 Ti9 O27 152.23(14) . .
O5 Ti9 O27 75.38(13) . .
O28 Ti9 Ti10 105.18(12) . .
O25 Ti9 Ti10 111.69(10) . .
O26 Ti9 Ti10 127.98(11) . .
O5 Ti9 Ti10 38.27(9) . .
O27 Ti9 Ti10 37.61(9) . .
O28 Ti9 Ti14 118.24(12) . .
O25 Ti9 Ti14 43.17(10) . .
O26 Ti9 Ti14 127.81(10) . .
O5 Ti9 Ti14 100.62(10) . .
O27 Ti9 Ti14 36.10(9) . .
Ti10 Ti9 Ti14 68.79(3) . .
O28 Ti9 Ti2 129.93(12) . .
O25 Ti9 Ti2 91.47(10) . .
O26 Ti9 Ti2 26.15(10) . .
O5 Ti9 Ti2 77.57(10) . .
O27 Ti9 Ti2 126.13(10) . .
Ti10 Ti9 Ti2 107.36(3) . .
Ti14 Ti9 Ti2 108.61(3) . .
O29 Ti10 O9 109.57(16) . .
O29 Ti10 O4 108.42(16) . .
O9 Ti10 O4 83.57(15) . .
O29 Ti10 O27 104.02(16) . .
O9 Ti10 O27 91.78(14) . .
O4 Ti10 O27 146.90(14) . .
O29 Ti10 O5 116.93(16) . .
O9 Ti10 O5 133.50(14) . .
O4 Ti10 O5 81.83(14) . .
O27 Ti10 O5 77.82(13) . .
O29 Ti10 Ti4 123.70(14) . .
O9 Ti10 Ti4 43.13(11) . .
O4 Ti10 Ti4 41.62(10) . .
O27 Ti10 Ti4 120.74(10) . .
O5 Ti10 Ti4 105.09(10) . .
O29 Ti10 Ti3 129.64(12) . .
O9 Ti10 Ti3 106.88(11) . .
O4 Ti10 Ti3 43.64(10) . .
O27 Ti10 Ti3 108.37(10) . .
O5 Ti10 Ti3 39.76(10) . .
Ti4 Ti10 Ti3 67.85(3) . .
O29 Ti10 Ti9 111.87(14) . .
O9 Ti10 Ti9 122.13(11) . .
O4 Ti10 Ti9 117.92(10) . .
O27 Ti10 Ti9 40.24(9) . .
O5 Ti10 Ti9 38.10(10) . .
Ti4 Ti10 Ti9 124.25(4) . .
Ti3 Ti10 Ti9 74.28(3) . .
O31 Ti11 O30 105.02(16) . .
O31 Ti11 O14 105.31(15) . .
O30 Ti11 O14 99.74(14) . .
O31 Ti11 O9 101.82(15) . .
O30 Ti11 O9 89.46(14) . .
O14 Ti11 O9 147.85(14) . .
O31 Ti11 O8 106.63(16) . .
O30 Ti11 O8 147.27(13) . .
O14 Ti11 O8 79.76(13) . .
O9 Ti11 O8 76.19(14) . .
O31 Ti11 Ti5 112.13(12) . .
O30 Ti11 Ti5 131.75(10) . .
O14 Ti11 Ti5 41.91(10) . .
O9 Ti11 Ti5 111.05(10) . .
O8 Ti11 Ti5 37.88(9) . .
O31 Ti11 Ti4 107.72(12) . .
O30 Ti11 Ti4 122.77(10) . .
O14 Ti11 Ti4 114.70(10) . .
O9 Ti11 Ti4 38.80(10) . .
O8 Ti11 Ti4 37.39(9) . .
Ti5 Ti11 Ti4 73.59(3) . .
O31 Ti11 Ti14 130.88(13) . .
O30 Ti11 Ti14 27.72(9) . .
O14 Ti11 Ti14 98.62(10) . .
O9 Ti11 Ti14 75.65(10) . .
O8 Ti11 Ti14 119.59(9) . .
Ti5 Ti11 Ti14 114.33(3) . .
Ti4 Ti11 Ti14 99.82(3) . .
O34 Ti12 O14 102.34(14) . .
O34 Ti12 O18 98.97(14) . .
O14 Ti12 O18 90.04(13) . .
O34 Ti12 O32 96.77(14) . .
O14 Ti12 O32 88.56(13) . .
O18 Ti12 O32 164.14(13) . .
O34 Ti12 O33 93.66(14) . .
O14 Ti12 O33 163.85(13) . .
O18 Ti12 O33 85.31(13) . .
O32 Ti12 O33 91.71(13) . .
O34 Ti12 O12 176.28(15) . .
O14 Ti12 O12 81.32(13) . .
O18 Ti12 O12 80.31(12) . .
O32 Ti12 O12 83.86(13) . .
O33 Ti12 O12 82.65(13) . .
O34 Ti12 Ti6 140.93(11) . .
O14 Ti12 Ti6 87.46(9) . .
O18 Ti12 Ti6 42.67(9) . .
O32 Ti12 Ti6 121.47(10) . .
O33 Ti12 Ti6 78.65(9) . .
O12 Ti12 Ti6 37.88(8) . .
O34 Ti12 Ti5 144.68(11) . .
O14 Ti12 Ti5 42.71(10) . .
O18 Ti12 Ti5 87.94(9) . .
O32 Ti12 Ti5 80.33(9) . .
O33 Ti12 Ti5 121.51(9) . .
O12 Ti12 Ti5 39.04(9) . .
Ti6 Ti12 Ti5 58.84(3) . .
O18 Ti13 O37 115.95(13) . .
O18 Ti13 O17 82.81(13) . .
O37 Ti13 O17 155.34(13) . .
O18 Ti13 O23 157.99(14) . .
O37 Ti13 O23 84.77(13) . .
O17 Ti13 O23 79.76(13) . .
O18 Ti13 O35 94.12(13) . .
O37 Ti13 O35 79.23(13) . .
O17 Ti13 O35 83.77(12) . .
O23 Ti13 O35 97.24(12) . .
O18 Ti13 O36 89.61(13) . .
O37 Ti13 O36 85.66(13) . .
O17 Ti13 O36 111.58(13) . .
O23 Ti13 O36 84.43(12) . .
O35 Ti13 O36 164.56(13) . .
O18 Ti13 Ti8 159.06(10) . .
O37 Ti13 Ti8 44.95(9) . .
O17 Ti13 Ti8 118.05(9) . .
O23 Ti13 Ti8 39.90(9) . .
O35 Ti13 Ti8 90.23(9) . .
O36 Ti13 Ti8 81.19(9) . .
O18 Ti13 Ti14 109.02(10) . .
O37 Ti13 Ti14 38.87(10) . .
O17 Ti13 Ti14 122.19(9) . .
O23 Ti13 Ti14 91.70(9) . .
O35 Ti13 Ti14 40.38(9) . .
O36 Ti13 Ti14 124.41(9) . .
Ti8 Ti13 Ti14 62.77(3) . .
O18 Ti13 Ti6 42.40(10) . .
O37 Ti13 Ti6 153.14(10) . .
O17 Ti13 Ti6 40.52(9) . .
O23 Ti13 Ti6 119.64(9) . .
O35 Ti13 Ti6 86.18(9) . .
O36 Ti13 Ti6 106.41(9) . .
Ti8 Ti13 Ti6 158.53(3) . .
Ti14 Ti13 Ti6 122.82(3) . .
O18 Ti13 Ti7 123.90(10) . .
O37 Ti13 Ti7 119.69(10) . .
O17 Ti13 Ti7 41.94(9) . .
O23 Ti13 Ti7 37.88(9) . .
O35 Ti13 Ti7 89.41(9) . .
O36 Ti13 Ti7 100.92(9) . .
Ti8 Ti13 Ti7 76.56(3) . .
Ti14 Ti13 Ti7 109.15(3) . .
Ti6 Ti13 Ti7 82.24(3) . .
O18 Ti13 Ti1 91.02(10) . .
O37 Ti13 Ti1 113.20(10) . .
O17 Ti13 Ti1 47.27(9) . .
O23 Ti13 Ti1 86.99(9) . .
O35 Ti13 Ti1 36.61(9) . .
O36 Ti13 Ti1 158.47(9) . .
Ti8 Ti13 Ti1 104.41(3) . .
Ti14 Ti13 Ti1 75.47(3) . .
Ti6 Ti13 Ti1 61.44(3) . .
Ti7 Ti13 Ti1 61.35(2) . .
O30 Ti14 O27 99.00(14) . .
O30 Ti14 O37 108.54(14) . .
O27 Ti14 O37 152.44(14) . .
O30 Ti14 O35 90.63(14) . .
O27 Ti14 O35 100.51(13) . .
O37 Ti14 O35 79.04(13) . .
O30 Ti14 O41 97.26(14) . .
O27 Ti14 O41 92.86(14) . .
O37 Ti14 O41 84.43(13) . .
O35 Ti14 O41 163.24(14) . .
O30 Ti14 O25 173.11(14) . .
O27 Ti14 O25 74.18(13) . .
O37 Ti14 O25 78.26(12) . .
O35 Ti14 O25 89.64(12) . .
O41 Ti14 O25 84.29(13) . .
O30 Ti14 Ti13 102.32(11) . .
O27 Ti14 Ti13 135.85(10) . .
O37 Ti14 Ti13 37.36(9) . .
O35 Ti14 Ti13 41.69(9) . .
O41 Ti14 Ti13 121.77(10) . .
O25 Ti14 Ti13 82.38(9) . .
O30 Ti14 Ti8 150.05(11) . .
O27 Ti14 Ti8 110.78(10) . .
O37 Ti14 Ti8 41.77(9) . .
O35 Ti14 Ti8 87.05(9) . .
O41 Ti14 Ti8 78.72(10) . .
O25 Ti14 Ti8 36.84(9) . .
Ti13 Ti14 Ti8 57.94(3) . .
O30 Ti14 Ti9 136.91(11) . .
O27 Ti14 Ti9 39.04(10) . .
O37 Ti14 Ti9 113.71(9) . .
O35 Ti14 Ti9 89.39(9) . .
O41 Ti14 Ti9 94.79(10) . .
O25 Ti14 Ti9 36.20(9) . .
Ti13 Ti14 Ti9 105.92(3) . .
Ti8 Ti14 Ti9 72.96(3) . .
O30 Ti14 Ti11 29.07(10) . .
O27 Ti14 Ti11 89.37(10) . .
O37 Ti14 Ti11 114.53(10) . .
O35 Ti14 Ti11 65.38(9) . .
O41 Ti14 Ti11 125.34(10) . .
O25 Ti14 Ti11 147.32(9) . .
Ti13 Ti14 Ti11 90.96(3) . .
Ti8 Ti14 Ti11 148.81(3) . .
Ti9 Ti14 Ti11 118.55(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.432(6) .
C1 C3 1.495(8) .
C1 C4 1.515(9) .
C1 C2 1.517(8) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 O6 1.248(6) .
C5 O10 1.276(6) .
C5 C6 1.509(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C9 1.378(15) .
C7 C10 1.393(15) .
C7 O7 1.395(6) .
C7 C8 1.512(13) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 O11 1.268(6) .
C11 O32 1.268(6) .
C11 C12 1.509(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 O15 1.408(6) .
C13 C16 1.470(11) .
C13 C14 1.523(8) .
C13 C15 1.541(13) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
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 O33 1.269(6) .
C17 O16 1.269(5) .
C17 C18 1.498(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O19 1.411(6) .
C19 C20 1.476(10) .
C19 C22 1.486(11) .
C19 C21 1.529(15) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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 O20 1.421(6) .
C23 C25 1.516(7) .
C23 C26 1.525(8) .
C23 C24 1.531(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 O42 1.258(6) .
C27 O24 1.281(6) .
C27 C28 1.505(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O29 1.438(7) .
C29 C31 1.506(9) .
C29 C32 1.529(10) .
C29 C30 1.544(11) .
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 O31 1.411(6) .
C33 C34 1.498(11) .
C33 C35 1.533(12) .
C33 C36 1.545(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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 O34 1.434(5) .
C37 C40 1.519(7) .
C37 C39 1.527(6) .
C37 C38 1.530(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O39 1.263(6) .
C41 O36 1.279(6) .
C41 C42 1.502(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 O41 1.264(6) .
C43 O40 1.272(6) .
C43 C44 1.510(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O38 1.438(6) .
C45 C47 1.508(10) .
C45 C46 1.513(10) .
C45 C48 1.548(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 O28 1.430(6) .
C49 C52 1.474(9) .
C49 C50 1.480(10) .
C49 C51 1.540(11) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.43(3) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.3900 .
C54 C59 1.3900 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 H56 0.9500 .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 H59 0.9500 .
O1 Ti1 1.758(3) .
O1 Ti4 2.154(3) .
O1 Ti3 2.186(3) .
O2 Ti2 1.828(3) .
O2 Ti3 1.843(3) .
O3 Ti3 1.771(3) .
O4 Ti10 1.921(4) .
O4 Ti4 1.940(3) .
O4 Ti3 2.100(3) .
O5 Ti9 1.957(3) .
O5 Ti3 1.963(3) .
O5 Ti10 1.964(3) .
O6 Ti3 2.060(4) .
O7 Ti4 1.768(4) .
O8 Ti5 1.944(3) .
O8 Ti4 1.946(3) .
O8 Ti11 2.010(3) .
O9 Ti10 1.860(3) .
O9 Ti4 1.997(4) .
O9 Ti11 1.997(3) .
O10 Ti4 2.017(4) .
O11 Ti5 2.085(3) .
O12 Ti6 1.909(3) .
O12 Ti5 1.951(3) .
O12 Ti12 2.075(3) .
O13 Ti1 1.911(3) .
O13 Ti5 1.919(3) .
O13 Ti6 1.956(3) .
O14 Ti11 1.883(3) .
O14 Ti12 1.909(3) .
O14 Ti5 2.104(3) .
O15 Ti5 1.780(3) .
O16 Ti6 2.075(3) .
O17 Ti13 1.987(3) .
O17 Ti6 2.009(3) .
O17 Ti7 2.092(3) .
O17 Ti1 2.309(3) .
O18 Ti13 1.838(3) .
O18 Ti12 1.927(3) .
O18 Ti6 2.099(3) .
O19 Ti6 1.767(3) .
O20 Ti7 1.753(3) .
O21 Ti7 1.885(3) .
O21 Ti2 1.906(3) 17_554
O21 Ti2 2.180(3) .
O22 Ti1 1.875(3) .
O22 Ti2 1.891(3) .
O22 Ti7 2.034(3) .
O23 Ti8 1.911(3) .
O23 Ti7 1.953(3) .
O23 Ti13 1.993(3) .
O24 Ti7 2.089(3) .
O25 Ti9 1.878(3) .
O25 Ti8 1.880(3) .
O25 Ti14 2.176(3) .
O26 Ti2 1.774(3) .
O26 Ti9 1.880(3) .
O27 Ti14 1.905(3) .
O27 Ti10 1.924(3) .
O27 Ti9 2.037(3) .
O28 Ti9 1.759(3) .
O29 Ti10 1.785(4) .
O30 Ti14 1.791(3) .
O30 Ti11 1.871(3) .
O31 Ti11 1.754(3) .
O32 Ti12 2.038(3) .
O33 Ti12 2.049(3) .
O34 Ti12 1.749(3) .
O35 Ti1 1.940(3) .
O35 Ti14 1.957(3) .
O35 Ti13 2.010(3) .
O36 Ti13 2.054(3) .
O37 Ti13 1.870(3) .
O37 Ti14 1.934(3) .
O37 Ti8 2.095(3) .
O38 Ti8 1.746(3) .
O39 Ti8 2.079(3) .
O40 Ti8 2.085(3) .
O41 Ti14 2.043(3) .
O42 Ti1 2.049(3) .
Ti1 Ti13 3.1382(11) .
Ti1 Ti6 3.1626(11) .
Ti1 Ti7 3.1800(11) .
Ti2 O21 1.907(3) 17_554
Ti2 Ti7 3.1212(11) .
Ti2 Ti2 3.1841(16) 17_554
Ti2 Ti9 3.2562(11) .
Ti3 Ti10 3.0186(12) .
Ti3 Ti4 3.3031(11) .
Ti4 Ti10 2.8970(13) .
Ti4 Ti11 3.1125(12) .
Ti5 Ti6 3.0063(11) .
Ti5 Ti12 3.0609(11) .
Ti5 Ti11 3.0882(12) .
Ti6 Ti13 3.0505(11) .
Ti6 Ti12 3.0594(11) .
Ti7 Ti13 3.0948(10) .
Ti8 Ti13 2.9498(11) .
Ti8 Ti14 3.0949(12) .
Ti9 Ti10 3.0823(12) .
Ti9 Ti14 3.1254(11) .
Ti11 Ti14 3.2213(12) .
Ti13 Ti14 2.9928(11) .
