#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118250.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_4118250
loop_
_publ_author_name
'Jesse D. Sokolow'
'Elzbieta Trzop'
'Yang Chen'
'Jiji Tang'
'Laura J. Allen'
'Robert H. Crabtree'
'Jason B. Benedict'
'Philip Coppens'
_publ_section_title
;
 Binding Modes of Carboxylate- and Acetylacetonate-Linked Chromophores to
 Homodisperse Polyoxotitanate Nanoclusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11695
_journal_page_last               11700
_journal_paper_doi               10.1021/ja303692r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C60 H140 O44 Ti17'
_chemical_formula_sum            'C60 H140 O44 Ti17'
_chemical_formula_weight         2380.02
_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                 120.5340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3485(9)
_cell_length_b                   14.5614(5)
_cell_length_c                   27.5959(13)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.60
_cell_volume                     9811.7(7)
_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 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         9639
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0439
_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)+(0.0485P)²+56.5028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                7427
_reflns_number_total             9639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303692r_si_001.cif
_cod_data_source_block           Ti17_C2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4118250
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 0.58616(3) 0.82074(5) 0.33737(3) 0.03047(18) Uani 1 1 d . A .
Ti2 Ti 0.5000 0.64762(6) 0.2500 0.01915(19) Uani 1 2 d S . .
Ti3 Ti 0.55417(3) 0.82121(5) 0.20462(3) 0.02988(17) Uani 1 1 d . . .
Ti4 Ti 0.53545(3) 0.63034(5) 0.39303(3) 0.02588(16) Uani 1 1 d . . .
Ti5 Ti 0.64243(3) 0.64754(5) 0.39958(3) 0.03018(18) Uani 1 1 d . A .
Ti6 Ti 0.58381(3) 0.47383(5) 0.34151(3) 0.02667(17) Uani 1 1 d . . .
Ti7 Ti 0.64113(3) 0.66584(5) 0.29235(3) 0.02921(17) Uani 1 1 d . A .
Ti8 Ti 0.54753(3) 0.47528(5) 0.19852(3) 0.02603(16) Uani 1 1 d . . .
Ti9 Ti 0.58524(3) 0.64779(5) 0.16856(3) 0.02849(17) Uani 1 1 d . . .
O1 O 0.51527(12) 0.85002(19) 0.31139(12) 0.0325(6) Uani 1 1 d . . .
O2 O 0.61924(13) 0.9040(2) 0.39243(12) 0.0393(7) Uani 1 1 d . . .
O3 O 0.65309(11) 0.7409(2) 0.35523(11) 0.0339(7) Uani 1 1 d . . .
O4 O 0.55798(10) 0.72154(18) 0.26691(10) 0.0245(5) Uani 1 1 d . . .
O5 O 0.59556(13) 0.8876(2) 0.27867(13) 0.0407(7) Uani 1 1 d D . .
O6 O 0.58271(11) 0.72222(19) 0.38507(11) 0.0297(6) Uani 1 1 d . . .
O7 O 0.51471(10) 0.57308(17) 0.30882(10) 0.0216(5) Uani 1 1 d . . .
O8 O 0.52417(11) 0.72341(19) 0.14701(10) 0.0281(6) Uani 1 1 d . . .
O9 O 0.56532(14) 0.9026(2) 0.16336(13) 0.0429(8) Uani 1 1 d D . .
O10 O 0.62176(11) 0.7406(2) 0.22720(11) 0.0323(6) Uani 1 1 d . . .
O11 O 0.55173(12) 0.6523(2) 0.46289(11) 0.0340(7) Uani 1 1 d . . .
O12 O 0.59718(11) 0.5545(2) 0.40785(10) 0.0290(6) Uani 1 1 d . . .
O13 O 0.70461(12) 0.6400(2) 0.46555(12) 0.0424(8) Uani 1 1 d . . .
O14 O 0.63068(11) 0.5722(2) 0.33884(10) 0.0301(6) Uani 1 1 d . . .
O15 O 0.63759(12) 0.3936(2) 0.37911(12) 0.0384(7) Uani 1 1 d . . .
O16 O 0.56142(11) 0.44469(18) 0.26837(11) 0.0281(6) Uani 1 1 d . . .
O17 O 0.70999(11) 0.6411(2) 0.31278(12) 0.0401(7) Uani 1 1 d D . .
O18 O 0.60405(10) 0.57285(19) 0.23112(10) 0.0280(6) Uani 1 1 d . . .
O19 O 0.47638(12) 0.40747(19) 0.15404(11) 0.0316(6) Uani 1 1 d . . .
O20 O 0.58909(12) 0.3951(2) 0.18758(11) 0.0349(7) Uani 1 1 d . . .
O21 O 0.52830(10) 0.55607(19) 0.12902(10) 0.0269(6) Uani 1 1 d . . .
O22 O 0.62366(13) 0.6507(2) 0.13352(12) 0.0440(8) Uani 1 1 d . . .
C1 C 0.6035(2) 0.9607(3) 0.4245(2) 0.0508(13) Uani 1 1 d . . .
H1 H 0.5642 0.9780 0.3989 0.061 Uiso 1 1 calc R . .
C2 C 0.6354(3) 1.0465(4) 0.4408(3) 0.079(2) Uani 1 1 d . . .
H2A H 0.6742 1.0324 0.4665 0.119 Uiso 1 1 calc R . .
H2B H 0.6222 1.0872 0.4596 0.119 Uiso 1 1 calc R . .
H2C H 0.6312 1.0769 0.4071 0.119 Uiso 1 1 calc R . .
C3 C 0.6059(4) 0.9046(4) 0.4708(3) 0.098(3) Uani 1 1 d . . .
H3A H 0.5814 0.8516 0.4549 0.148 Uiso 1 1 calc R . .
H3B H 0.5943 0.9422 0.4924 0.148 Uiso 1 1 calc R . .
H3C H 0.6435 0.8832 0.4956 0.148 Uiso 1 1 calc R . .
C4A C 0.6103(5) 0.9822(4) 0.2787(5) 0.053(2) Uani 0.540(6) 1 d PD A 9
H4A H 0.6084 0.9881 0.2416 0.064 Uiso 0.540(6) 1 calc PR A 9
C4B C 0.6411(4) 0.9498(7) 0.3009(5) 0.053(2) Uani 0.460(6) 1 d PD A 10
H4B H 0.6588 0.9509 0.3428 0.064 Uiso 0.460(6) 1 calc PR A 10
C5A C 0.5696(6) 1.0513(8) 0.2740(5) 0.070(3) Uani 0.540(6) 1 d P A 9
H5AA H 0.5357 1.0443 0.2377 0.105 Uiso 0.540(6) 1 calc PR A 9
H5AB H 0.5844 1.1132 0.2767 0.105 Uiso 0.540(6) 1 calc PR A 9
H5AC H 0.5620 1.0421 0.3045 0.105 Uiso 0.540(6) 1 calc PR A 9
C5B C 0.6162(7) 1.0410(9) 0.2787(6) 0.070(3) Uani 0.460(6) 1 d P A 10
H5BA H 0.6005 1.0420 0.2378 0.105 Uiso 0.460(6) 1 calc PR A 10
H5BB H 0.6444 1.0886 0.2960 0.105 Uiso 0.460(6) 1 calc PR A 10
H5BC H 0.5874 1.0526 0.2875 0.105 Uiso 0.460(6) 1 calc PR A 10
C6A C 0.6668(6) 0.9942(11) 0.3176(5) 0.089(4) Uani 0.540(6) 1 d P A 9
H6AA H 0.6730 0.9945 0.3559 0.133 Uiso 0.540(6) 1 calc PR A 9
H6AB H 0.6791 1.0526 0.3102 0.133 Uiso 0.540(6) 1 calc PR A 9
H6AC H 0.6875 0.9436 0.3137 0.133 Uiso 0.540(6) 1 calc PR A 9
C6B C 0.6841(6) 0.9326(13) 0.2862(6) 0.089(4) Uani 0.460(6) 1 d P A 10
H6BA H 0.6977 0.8695 0.2966 0.133 Uiso 0.460(6) 1 calc PR A 10
H6BB H 0.7144 0.9758 0.3068 0.133 Uiso 0.460(6) 1 calc PR A 10
H6BC H 0.6685 0.9411 0.2457 0.133 Uiso 0.460(6) 1 calc PR A 10
C7A C 0.5781(6) 0.9453(7) 0.1254(5) 0.052(3) Uani 0.58(2) 1 d PD A 20
H7A H 0.6187 0.9517 0.1438 0.063 Uiso 0.58(2) 1 calc PR A 20
C7B C 0.5412(8) 0.9382(9) 0.1080(6) 0.050(4) Uani 0.42(2) 1 d P A 19
H7B H 0.5020 0.9184 0.0868 0.061 Uiso 0.42(2) 1 calc PR A 19
C8A C 0.5570(15) 0.902(2) 0.0711(13) 0.082(6) Uani 0.58(2) 1 d P A 20
H8AA H 0.5783 0.8463 0.0753 0.124 Uiso 0.58(2) 1 calc PR A 20
H8AB H 0.5598 0.9444 0.0452 0.124 Uiso 0.58(2) 1 calc PR A 20
H8AC H 0.5185 0.8850 0.0560 0.124 Uiso 0.58(2) 1 calc PR A 20
C8B C 0.573(2) 0.884(4) 0.083(2) 0.082(6) Uani 0.42(2) 1 d P A 19
H8BA H 0.6127 0.8922 0.1082 0.124 Uiso 0.42(2) 1 calc PR A 19
H8BB H 0.5624 0.9083 0.0458 0.124 Uiso 0.42(2) 1 calc PR A 19
H8BC H 0.5641 0.8187 0.0802 0.124 Uiso 0.42(2) 1 calc PR A 19
C9A C 0.5527(18) 1.037(4) 0.109(2) 0.061(7) Uani 0.58(2) 1 d P A 20
H9AA H 0.5127 1.0308 0.0886 0.092 Uiso 0.58(2) 1 calc PR A 20
H9AB H 0.5643 1.0677 0.0856 0.092 Uiso 0.58(2) 1 calc PR A 20
H9AC H 0.5641 1.0738 0.1434 0.092 Uiso 0.58(2) 1 calc PR A 20
C9B C 0.543(3) 1.045(5) 0.113(3) 0.061(7) Uani 0.42(2) 1 d P A 19
H9BA H 0.5271 1.0644 0.1358 0.092 Uiso 0.42(2) 1 calc PR A 19
H9BB H 0.5210 1.0721 0.0750 0.092 Uiso 0.42(2) 1 calc PR A 19
H9BC H 0.5806 1.0669 0.1301 0.092 Uiso 0.42(2) 1 calc PR A 19
C10 C 0.53853(18) 0.6422(3) 0.50580(17) 0.0343(9) Uani 1 1 d . A .
H10 H 0.4982 0.6321 0.4879 0.041 Uiso 1 1 calc R . .
C11 C 0.5537(2) 0.7301(4) 0.5399(2) 0.0507(13) Uani 1 1 d . . .
H11A H 0.5928 0.7429 0.5554 0.076 Uiso 1 1 calc R A .
H11B H 0.5463 0.7231 0.5707 0.076 Uiso 1 1 calc R . .
H11C H 0.5320 0.7810 0.5156 0.076 Uiso 1 1 calc R . .
C12 C 0.5681(2) 0.5596(3) 0.54093(19) 0.0449(11) Uani 1 1 d . . .
H12A H 0.5585 0.5054 0.5167 0.067 Uiso 1 1 calc R A .
H12B H 0.5574 0.5497 0.5692 0.067 Uiso 1 1 calc R . .
H12C H 0.6077 0.5699 0.5598 0.067 Uiso 1 1 calc R . .
C13 C 0.73020(18) 0.6288(4) 0.52484(17) 0.0417(11) Uani 1 1 d . A .
H13 H 0.7708 0.6345 0.5421 0.050 Uiso 1 1 calc R . .
C14 C 0.7104(2) 0.7022(4) 0.5485(2) 0.0541(13) Uani 1 1 d . . .
H14A H 0.7165 0.7627 0.5371 0.081 Uiso 1 1 calc R A .
H14B H 0.7305 0.6980 0.5896 0.081 Uiso 1 1 calc R . .
H14C H 0.6712 0.6937 0.5342 0.081 Uiso 1 1 calc R . .
C15 C 0.7167(3) 0.5332(4) 0.5365(3) 0.0682(17) Uani 1 1 d . . .
H15A H 0.6769 0.5261 0.5180 0.102 Uiso 1 1 calc R A .
H15B H 0.7330 0.5248 0.5772 0.102 Uiso 1 1 calc R . .
H15C H 0.7315 0.4871 0.5219 0.102 Uiso 1 1 calc R . .
C16A C 0.6887(8) 0.3535(18) 0.3857(13) 0.055(2) Uani 0.559(11) 1 d P A 25
H16A H 0.6930 0.3691 0.3528 0.066 Uiso 0.559(11) 1 calc PR A 25
C16B C 0.6807(12) 0.347(2) 0.3865(18) 0.055(2) Uani 0.441(11) 1 d P A 26
H16B H 0.6693 0.3078 0.3526 0.066 Uiso 0.441(11) 1 calc PR A 26
C17A C 0.6832(5) 0.2456(8) 0.3903(8) 0.091(5) Uani 0.559(11) 1 d P A 25
H17A H 0.6752 0.2326 0.4202 0.136 Uiso 0.559(11) 1 calc PR A 25
H17B H 0.7176 0.2157 0.3991 0.136 Uiso 0.559(11) 1 calc PR A 25
H17C H 0.6534 0.2221 0.3544 0.136 Uiso 0.559(11) 1 calc PR A 25
C17B C 0.7062(5) 0.2912(10) 0.4340(6) 0.055(2) Uani 0.441(11) 1 d P A 26
H17D H 0.7126 0.3266 0.4671 0.083 Uiso 0.441(11) 1 calc PR A 26
H17E H 0.7412 0.2694 0.4395 0.083 Uiso 0.441(11) 1 calc PR A 26
H17F H 0.6826 0.2386 0.4290 0.083 Uiso 0.441(11) 1 calc PR A 26
C18A C 0.7337(6) 0.3834(13) 0.4358(7) 0.125(8) Uani 0.559(11) 1 d P A 25
H18A H 0.7380 0.4499 0.4341 0.187 Uiso 0.559(11) 1 calc PR A 25
H18B H 0.7668 0.3522 0.4415 0.187 Uiso 0.559(11) 1 calc PR A 25
H18C H 0.7280 0.3691 0.4672 0.187 Uiso 0.559(11) 1 calc PR A 25
C18B C 0.7263(5) 0.4243(9) 0.3905(6) 0.055(2) Uani 0.441(11) 1 d P A 26
H18D H 0.7095 0.4625 0.3566 0.083 Uiso 0.441(11) 1 calc PR A 26
H18E H 0.7582 0.3924 0.3937 0.083 Uiso 0.441(11) 1 calc PR A 26
H18F H 0.7380 0.4632 0.4237 0.083 Uiso 0.441(11) 1 calc PR A 26
C19A C 0.7502(4) 0.5702(8) 0.3323(6) 0.089(5) Uani 0.529(11) 1 d PD A 13
H19A H 0.7306 0.5110 0.3281 0.107 Uiso 0.529(11) 1 calc PR A 13
C19B C 0.7587(3) 0.6395(8) 0.3108(5) 0.045(3) Uani 0.471(11) 1 d PD A 14
H19B H 0.7625 0.6986 0.2946 0.053 Uiso 0.471(11) 1 calc PR A 14
C20A C 0.7925(8) 0.5743(17) 0.3866(6) 0.127(7) Uani 0.529(11) 1 d P A 13
H20A H 0.8210 0.6153 0.3890 0.191 Uiso 0.529(11) 1 calc PR A 13
H20B H 0.8078 0.5126 0.3992 0.191 Uiso 0.529(11) 1 calc PR A 13
H20C H 0.7791 0.5977 0.4108 0.191 Uiso 0.529(11) 1 calc PR A 13
C20B C 0.8053(4) 0.6258(9) 0.3643(5) 0.047(3) Uani 0.471(11) 1 d P A 14
H20D H 0.8096 0.6780 0.3887 0.071 Uiso 0.471(11) 1 calc PR A 14
H20E H 0.8378 0.6207 0.3607 0.071 Uiso 0.471(11) 1 calc PR A 14
H20F H 0.8008 0.5692 0.3808 0.071 Uiso 0.471(11) 1 calc PR A 14
C21A C 0.7755(8) 0.5638(18) 0.2933(7) 0.127(7) Uani 0.529(11) 1 d P A 13
H21A H 0.7484 0.5844 0.2553 0.191 Uiso 0.529(11) 1 calc PR A 13
H21B H 0.7858 0.5001 0.2918 0.191 Uiso 0.529(11) 1 calc PR A 13
H21C H 0.8080 0.6030 0.3084 0.191 Uiso 0.529(11) 1 calc PR A 13
C21B C 0.7489(6) 0.5595(10) 0.2692(5) 0.051(3) Uani 0.471(11) 1 d P A 14
H21D H 0.7400 0.5033 0.2824 0.077 Uiso 0.471(11) 1 calc PR A 14
H21E H 0.7822 0.5496 0.2674 0.077 Uiso 0.471(11) 1 calc PR A 14
H21F H 0.7185 0.5753 0.2317 0.077 Uiso 0.471(11) 1 calc PR A 14
C22 C 0.4744(2) 0.3186(4) 0.1295(3) 0.0591(15) Uani 1 1 d . A .
H22 H 0.5112 0.3087 0.1338 0.071 Uiso 1 1 calc R . .
C23 C 0.4341(3) 0.3207(5) 0.0674(3) 0.091(3) Uani 1 1 d . . .
H23A H 0.3971 0.3297 0.0610 0.136 Uiso 1 1 calc R A .
H23B H 0.4357 0.2625 0.0505 0.136 Uiso 1 1 calc R . .
H23C H 0.4432 0.3714 0.0502 0.136 Uiso 1 1 calc R . .
C24 C 0.4674(3) 0.2451(4) 0.1629(3) 0.087(2) Uani 1 1 d . . .
H24A H 0.4961 0.2508 0.2025 0.131 Uiso 1 1 calc R A .
H24B H 0.4701 0.1848 0.1487 0.131 Uiso 1 1 calc R . .
H24C H 0.4314 0.2513 0.1595 0.131 Uiso 1 1 calc R . .
C25 C 0.64177(19) 0.3542(3) 0.22072(19) 0.0391(10) Uani 1 1 d . A .
H25 H 0.6610 0.3851 0.2583 0.047 Uiso 1 1 calc R . .
C26 C 0.6339(3) 0.2560(4) 0.2290(3) 0.090(2) Uani 1 1 d . . .
H26A H 0.6119 0.2512 0.2471 0.135 Uiso 1 1 calc R A .
H26B H 0.6696 0.2271 0.2529 0.135 Uiso 1 1 calc R . .
H26C H 0.6149 0.2249 0.1925 0.135 Uiso 1 1 calc R . .
C27 C 0.6746(2) 0.3685(5) 0.1928(3) 0.0727(19) Uani 1 1 d . . .
H27A H 0.6576 0.3349 0.1570 0.109 Uiso 1 1 calc R A .
H27B H 0.7119 0.3458 0.2173 0.109 Uiso 1 1 calc R . .
H27C H 0.6757 0.4341 0.1856 0.109 Uiso 1 1 calc R . .
C28 C 0.6707(3) 0.6711(6) 0.1303(3) 0.101(2) Uani 1 1 d DU A .
H28 H 0.6963 0.6188 0.1501 0.121 Uiso 1 1 calc R . .
C29 C 0.6999(3) 0.7526(6) 0.1641(3) 0.120(4) Uani 1 1 d DU . .
H29A H 0.6750 0.8053 0.1515 0.180 Uiso 1 1 calc R A .
H29B H 0.7312 0.7662 0.1593 0.180 Uiso 1 1 calc R . .
H29C H 0.7130 0.7404 0.2038 0.180 Uiso 1 1 calc R . .
C30 C 0.6610(4) 0.6670(7) 0.0744(3) 0.135(4) Uani 1 1 d DU . .
H30A H 0.6403 0.6112 0.0560 0.202 Uiso 1 1 calc R A .
H30B H 0.6961 0.6660 0.0755 0.202 Uiso 1 1 calc R . .
H30C H 0.6400 0.7210 0.0534 0.202 Uiso 1 1 calc R . .
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
O2 Ti1 O1 100.02(14) . .
O2 Ti1 O6 96.20(12) . .
O1 Ti1 O6 90.81(12) . .
O2 Ti1 O5 97.37(13) . .
O1 Ti1 O5 98.12(13) . .
O6 Ti1 O5 162.18(12) . .
O2 Ti1 O3 99.05(13) . .
O1 Ti1 O3 158.56(12) . .
O6 Ti1 O3 77.46(11) . .
O5 Ti1 O3 89.03(13) . .
O2 Ti1 O4 169.61(12) . .
O1 Ti1 O4 88.46(11) . .
O6 Ti1 O4 89.62(10) . .
O5 Ti1 O4 75.32(10) . .
O3 Ti1 O4 73.76(10) . .
O2 Ti1 Ti5 100.72(11) . .
O1 Ti1 Ti5 125.69(9) . .
O6 Ti1 Ti5 37.44(8) . .
O5 Ti1 Ti5 127.82(10) . .
O3 Ti1 Ti5 40.04(8) . .
O4 Ti1 Ti5 78.76(7) . .
O2 Ti1 Ti3 132.13(10) . .
O1 Ti1 Ti3 86.34(9) . .
O6 Ti1 Ti3 131.36(8) . .
O5 Ti1 Ti3 35.09(8) . .
O3 Ti1 Ti3 88.11(8) . .
O4 Ti1 Ti3 41.80(7) . .
Ti5 Ti1 Ti3 113.72(3) . .
O2 Ti1 Ti7 129.35(11) . .
O1 Ti1 Ti7 130.54(9) . .
O6 Ti1 Ti7 87.00(8) . .
O5 Ti1 Ti7 75.47(9) . .
O3 Ti1 Ti7 32.44(8) . .
O4 Ti1 Ti7 42.16(7) . .
Ti5 Ti1 Ti7 55.33(2) . .
Ti3 Ti1 Ti7 60.14(2) . .
O4 Ti2 O7 110.95(11) . .
O4 Ti2 O4 107.30(17) . 2_655
O7 Ti2 O4 110.53(11) . 2_655
O4 Ti2 O7 110.54(11) . 2_655
O7 Ti2 O7 106.60(16) . 2_655
O4 Ti2 O7 110.95(11) 2_655 2_655
O9 Ti3 O1 102.21(15) . 2_655
O9 Ti3 O8 96.26(13) . .
O1 Ti3 O8 90.02(12) 2_655 .
O9 Ti3 O5 97.38(14) . .
O1 Ti3 O5 97.78(13) 2_655 .
O8 Ti3 O5 162.47(12) . .
O9 Ti3 O10 97.64(14) . .
O1 Ti3 O10 157.68(12) 2_655 .
O8 Ti3 O10 77.67(11) . .
O5 Ti3 O10 89.63(13) . .
O9 Ti3 O4 168.72(14) . .
O1 Ti3 O4 87.69(11) 2_655 .
O8 Ti3 O4 89.05(10) . .
O5 Ti3 O4 75.68(11) . .
O10 Ti3 O4 73.72(10) . .
O9 Ti3 Ti9 99.82(11) . .
O1 Ti3 Ti9 124.87(10) 2_655 .
O8 Ti3 Ti9 37.52(8) . .
O5 Ti3 Ti9 128.46(10) . .
O10 Ti3 Ti9 40.17(8) . .
O4 Ti3 Ti9 78.41(7) . .
O9 Ti3 Ti1 132.41(11) . .
O1 Ti3 Ti1 85.62(9) 2_655 .
O8 Ti3 Ti1 130.95(8) . .
O5 Ti3 Ti1 35.25(8) . .
O10 Ti3 Ti1 88.52(8) . .
O4 Ti3 Ti1 42.02(7) . .
Ti9 Ti3 Ti1 113.87(3) . .
O9 Ti3 Ti7 127.87(12) . .
O1 Ti3 Ti7 129.85(9) 2_655 .
O8 Ti3 Ti7 87.25(8) . .
O5 Ti3 Ti7 75.68(10) . .
O10 Ti3 Ti7 32.45(7) . .
O4 Ti3 Ti7 42.23(7) . .
Ti9 Ti3 Ti7 55.54(2) . .
Ti1 Ti3 Ti7 60.29(2) . .
O11 Ti4 O21 97.46(12) . 2_655
O11 Ti4 O12 99.57(13) . .
O21 Ti4 O12 110.53(12) 2_655 .
O11 Ti4 O6 100.49(12) . .
O21 Ti4 O6 157.63(11) 2_655 .
O12 Ti4 O6 79.55(12) . .
O11 Ti4 O8 99.14(13) . 2_655
O21 Ti4 O8 79.16(11) 2_655 2_655
O12 Ti4 O8 157.52(11) . 2_655
O6 Ti4 O8 84.88(12) . 2_655
O11 Ti4 O7 168.62(12) . .
O21 Ti4 O7 75.74(10) 2_655 .
O12 Ti4 O7 74.89(10) . .
O6 Ti4 O7 88.40(10) . .
O8 Ti4 O7 88.65(10) 2_655 .
O11 Ti4 Ti5 103.10(10) . .
O21 Ti4 Ti5 146.94(9) 2_655 .
O12 Ti4 Ti5 40.86(8) . .
O6 Ti4 Ti5 38.70(8) . .
O8 Ti4 Ti5 121.87(8) 2_655 .
O7 Ti4 Ti5 79.39(7) . .
O11 Ti4 Ti9 101.30(10) . 2_655
O21 Ti4 Ti9 40.44(8) 2_655 2_655
O12 Ti4 Ti9 146.16(9) . 2_655
O6 Ti4 Ti9 121.85(9) . 2_655
O8 Ti4 Ti9 38.73(8) 2_655 2_655
O7 Ti4 Ti9 79.58(7) . 2_655
Ti5 Ti4 Ti9 151.54(3) . 2_655
O11 Ti4 Ti8 130.21(10) . 2_655
O21 Ti4 Ti8 35.44(8) 2_655 2_655
O12 Ti4 Ti8 89.28(8) . 2_655
O6 Ti4 Ti8 129.28(8) . 2_655
O8 Ti4 Ti8 88.12(8) 2_655 2_655
O7 Ti4 Ti8 41.18(6) . 2_655
Ti5 Ti4 Ti8 114.41(3) . 2_655
Ti9 Ti4 Ti8 56.94(2) 2_655 2_655
O11 Ti4 Ti6 130.81(11) . .
O21 Ti4 Ti6 90.25(8) 2_655 .
O12 Ti4 Ti6 34.14(8) . .
O6 Ti4 Ti6 88.07(8) . .
O8 Ti4 Ti6 129.98(8) 2_655 .
O7 Ti4 Ti6 41.62(6) . .
Ti5 Ti4 Ti6 56.74(2) . .
Ti9 Ti4 Ti6 114.87(3) 2_655 .
Ti8 Ti4 Ti6 59.63(2) 2_655 .
O13 Ti5 O6 124.82(14) . .
O13 Ti5 O14 120.57(14) . .
O6 Ti5 O14 114.51(12) . .
O13 Ti5 O3 107.18(14) . .
O6 Ti5 O3 82.69(12) . .
O14 Ti5 O3 82.07(12) . .
O13 Ti5 O12 101.84(13) . .
O6 Ti5 O12 81.52(12) . .
O14 Ti5 O12 82.56(11) . .
O3 Ti5 O12 150.97(11) . .
O13 Ti5 Ti7 122.12(10) . .
O6 Ti5 Ti7 100.56(8) . .
O14 Ti5 Ti7 41.86(9) . .
O3 Ti5 Ti7 40.21(8) . .
O12 Ti5 Ti7 120.27(8) . .
O13 Ti5 Ti4 120.61(10) . .
O6 Ti5 Ti4 41.37(9) . .
O14 Ti5 Ti4 100.60(9) . .
O3 Ti5 Ti4 120.09(9) . .
O12 Ti5 Ti4 40.15(8) . .
Ti7 Ti5 Ti4 117.16(3) . .
O13 Ti5 Ti6 119.05(12) . .
O6 Ti5 Ti6 100.35(9) . .
O14 Ti5 Ti6 40.17(9) . .
O3 Ti5 Ti6 118.16(9) . .
O12 Ti5 Ti6 42.39(8) . .
Ti7 Ti5 Ti6 79.60(3) . .
Ti4 Ti5 Ti6 67.90(2) . .
O13 Ti5 Ti1 126.63(12) . .
O6 Ti5 Ti1 39.98(8) . .
O14 Ti5 Ti1 100.22(9) . .
O3 Ti5 Ti1 42.73(9) . .
O12 Ti5 Ti1 117.24(8) . .
Ti7 Ti5 Ti1 67.66(3) . .
Ti4 Ti5 Ti1 78.83(3) . .
Ti6 Ti5 Ti1 114.32(3) . .
O15 Ti6 O16 101.85(13) . .
O15 Ti6 O14 95.99(13) . .
O16 Ti6 O14 89.42(12) . .
O15 Ti6 O19 98.67(13) . 2_655
O16 Ti6 O19 97.23(12) . 2_655
O14 Ti6 O19 162.28(12) . 2_655
O15 Ti6 O12 98.11(13) . .
O16 Ti6 O12 157.49(12) . .
O14 Ti6 O12 78.18(11) . .
O19 Ti6 O12 89.90(11) 2_655 .
O15 Ti6 O7 169.03(12) . .
O16 Ti6 O7 87.87(10) . .
O14 Ti6 O7 89.10(11) . .
O19 Ti6 O7 74.82(10) 2_655 .
O12 Ti6 O7 73.38(10) . .
O15 Ti6 Ti5 99.45(11) . .
O16 Ti6 Ti5 124.82(9) . .
O14 Ti6 Ti5 37.91(8) . .
O19 Ti6 Ti5 128.78(9) 2_655 .
O12 Ti6 Ti5 40.27(8) . .
O7 Ti6 Ti5 78.68(7) . .
O15 Ti6 Ti8 133.35(11) . 2_655
O16 Ti6 Ti8 86.11(9) . 2_655
O14 Ti6 Ti8 130.30(8) . 2_655
O19 Ti6 Ti8 34.82(8) 2_655 2_655
O12 Ti6 Ti8 87.73(8) . 2_655
O7 Ti6 Ti8 41.32(7) . 2_655
Ti5 Ti6 Ti8 113.40(3) . 2_655
O15 Ti6 Ti4 128.18(10) . .
O16 Ti6 Ti4 129.95(9) . .
O14 Ti6 Ti4 87.17(8) . .
O19 Ti6 Ti4 75.95(8) 2_655 .
O12 Ti6 Ti4 32.03(8) . .
O7 Ti6 Ti4 42.19(6) . .
Ti5 Ti6 Ti4 55.37(2) . .
Ti8 Ti6 Ti4 59.96(2) 2_655 .
O17 Ti7 O10 99.07(13) . .
O17 Ti7 O3 99.64(13) . .
O10 Ti7 O3 110.80(13) . .
O17 Ti7 O14 98.96(13) . .
O10 Ti7 O14 157.06(12) . .
O3 Ti7 O14 79.91(12) . .
O17 Ti7 O18 98.77(13) . .
O10 Ti7 O18 79.40(12) . .
O3 Ti7 O18 157.13(11) . .
O14 Ti7 O18 83.92(11) . .
O17 Ti7 O4 170.52(14) . .
O10 Ti7 O4 75.38(10) . .
O3 Ti7 O4 75.69(11) . .
O14 Ti7 O4 88.43(10) . .
O18 Ti7 O4 87.86(10) . .
O17 Ti7 Ti5 102.24(10) . .
O10 Ti7 Ti5 146.94(9) . .
O3 Ti7 Ti5 40.79(9) . .
O14 Ti7 Ti5 39.12(8) . .
O18 Ti7 Ti5 121.32(8) . .
O4 Ti7 Ti5 79.76(7) . .
O17 Ti7 Ti9 101.92(10) . .
O10 Ti7 Ti9 40.68(9) . .
O3 Ti7 Ti9 146.63(10) . .
O14 Ti7 Ti9 120.96(8) . .
O18 Ti7 Ti9 38.72(8) . .
O4 Ti7 Ti9 79.01(7) . .
Ti5 Ti7 Ti9 151.16(3) . .
O17 Ti7 Ti3 131.41(11) . .
O10 Ti7 Ti3 34.88(8) . .
O3 Ti7 Ti3 89.76(9) . .
O14 Ti7 Ti3 129.63(8) . .
O18 Ti7 Ti3 88.19(8) . .
O4 Ti7 Ti3 41.50(7) . .
Ti5 Ti7 Ti3 114.80(3) . .
Ti9 Ti7 Ti3 56.91(2) . .
O17 Ti7 Ti1 132.05(11) . .
O10 Ti7 Ti1 89.98(9) . .
O3 Ti7 Ti1 34.93(9) . .
O14 Ti7 Ti1 88.43(8) . .
O18 Ti7 Ti1 129.17(8) . .
O4 Ti7 Ti1 41.64(7) . .
Ti5 Ti7 Ti1 57.02(2) . .
Ti9 Ti7 Ti1 114.49(3) . .
Ti3 Ti7 Ti1 59.57(2) . .
O20 Ti8 O16 102.28(13) . .
O20 Ti8 O18 95.42(13) . .
O16 Ti8 O18 90.27(12) . .
O20 Ti8 O19 96.82(13) . .
O16 Ti8 O19 97.88(12) . .
O18 Ti8 O19 163.49(12) . .
O20 Ti8 O21 95.75(12) . .
O16 Ti8 O21 159.16(12) . .
O18 Ti8 O21 77.59(11) . .
O19 Ti8 O21 90.18(11) . .
O20 Ti8 O7 167.06(11) . 2_655
O16 Ti8 O7 89.31(11) . 2_655
O18 Ti8 O7 90.20(10) . 2_655
O19 Ti8 O7 75.65(10) . 2_655
O21 Ti8 O7 74.05(9) . 2_655
O20 Ti8 Ti9 98.17(10) . .
O16 Ti8 Ti9 125.55(9) . .
O18 Ti8 Ti9 37.58(7) . .
O19 Ti8 Ti9 129.03(9) . .
O21 Ti8 Ti9 40.03(8) . .
O7 Ti8 Ti9 79.28(7) 2_655 .
O20 Ti8 Ti6 131.78(10) . 2_655
O16 Ti8 Ti6 87.32(9) . 2_655
O18 Ti8 Ti6 132.10(8) . 2_655
O19 Ti8 Ti6 35.01(8) . 2_655
O21 Ti8 Ti6 88.41(8) . 2_655
O7 Ti8 Ti6 41.97(7) 2_655 2_655
Ti9 Ti8 Ti6 114.30(3) . 2_655
O20 Ti8 Ti4 126.08(9) . 2_655
O16 Ti8 Ti4 131.60(9) . 2_655
O18 Ti8 Ti4 87.40(8) . 2_655
O19 Ti8 Ti4 76.44(8) . 2_655
O21 Ti8 Ti4 32.49(7) . 2_655
O7 Ti8 Ti4 42.40(6) 2_655 2_655
Ti9 Ti8 Ti4 55.57(2) . 2_655
Ti6 Ti8 Ti4 60.42(2) 2_655 2_655
O22 Ti9 O8 122.21(14) . .
O22 Ti9 O18 123.03(14) . .
O8 Ti9 O18 114.73(11) . .
O22 Ti9 O21 105.82(13) . .
O8 Ti9 O21 81.73(12) . .
O18 Ti9 O21 83.33(11) . .
O22 Ti9 O10 102.69(13) . .
O8 Ti9 O10 82.62(12) . .
O18 Ti9 O10 81.79(12) . .
O21 Ti9 O10 151.48(11) . .
O22 Ti9 Ti7 120.44(11) . .
O8 Ti9 Ti7 100.40(8) . .
O18 Ti9 Ti7 41.75(9) . .
O21 Ti9 Ti7 120.89(8) . .
O10 Ti9 Ti7 40.04(8) . .
O22 Ti9 Ti4 122.42(11) . 2_655
O8 Ti9 Ti4 41.96(9) . 2_655
O18 Ti9 Ti4 100.60(8) . 2_655
O21 Ti9 Ti4 39.78(8) . 2_655
O10 Ti9 Ti4 120.46(9) . 2_655
Ti7 Ti9 Ti4 117.12(3) . 2_655
O22 Ti9 Ti3 121.41(12) . .
O8 Ti9 Ti3 39.92(8) . .
O18 Ti9 Ti3 100.26(9) . .
O21 Ti9 Ti3 117.58(8) . .
O10 Ti9 Ti3 42.72(9) . .
Ti7 Ti9 Ti3 67.55(3) . .
Ti4 Ti9 Ti3 79.31(3) 2_655 .
O22 Ti9 Ti8 124.63(12) . .
O8 Ti9 Ti8 100.25(9) . .
O18 Ti9 Ti8 40.12(8) . .
O21 Ti9 Ti8 43.23(8) . .
O10 Ti9 Ti8 117.61(8) . .
Ti7 Ti9 Ti8 79.24(3) . .
Ti4 Ti9 Ti8 67.49(2) 2_655 .
Ti3 Ti9 Ti8 113.96(3) . .
Ti1 O1 Ti3 151.93(17) . 2_655
C1 O2 Ti1 135.9(3) . .
Ti7 O3 Ti5 99.01(14) . .
Ti7 O3 Ti1 112.63(13) . .
Ti5 O3 Ti1 97.23(12) . .
Ti2 O4 Ti3 120.61(13) . .
Ti2 O4 Ti1 119.13(12) . .
Ti3 O4 Ti1 96.18(10) . .
Ti2 O4 Ti7 122.43(13) . .
Ti3 O4 Ti7 96.27(10) . .
Ti1 O4 Ti7 96.20(10) . .
C4B O5 C4A 36.6(6) . .
C4B O5 Ti3 132.2(6) . .
C4A O5 Ti3 118.6(5) . .
C4B O5 Ti1 114.7(6) . .
C4A O5 Ti1 128.1(5) . .
Ti3 O5 Ti1 109.66(13) . .
Ti5 O6 Ti1 102.58(12) . .
Ti5 O6 Ti4 99.93(13) . .
Ti1 O6 Ti4 145.66(15) . .
Ti2 O7 Ti8 119.75(12) . 2_655
Ti2 O7 Ti6 120.40(12) . .
Ti8 O7 Ti6 96.71(10) 2_655 .
Ti2 O7 Ti4 121.53(13) . .
Ti8 O7 Ti4 96.42(9) 2_655 .
Ti6 O7 Ti4 96.20(9) . .
Ti9 O8 Ti3 102.56(13) . .
Ti9 O8 Ti4 99.31(13) . 2_655
Ti3 O8 Ti4 145.97(14) . 2_655
C7A O9 C7B 37.4(6) . .
C7A O9 Ti3 164.2(5) . .
C7B O9 Ti3 142.0(7) . .
Ti7 O10 Ti9 99.29(13) . .
Ti7 O10 Ti3 112.67(13) . .
Ti9 O10 Ti3 97.11(12) . .
C10 O11 Ti4 149.0(3) . .
Ti4 O12 Ti5 98.99(13) . .
Ti4 O12 Ti6 113.83(12) . .
Ti5 O12 Ti6 97.34(11) . .
C13 O13 Ti5 147.6(3) . .
Ti5 O14 Ti6 101.92(12) . .
Ti5 O14 Ti7 99.02(13) . .
Ti6 O14 Ti7 147.14(14) . .
C16B O15 C16A 8(2) . .
C16B O15 Ti6 151.7(16) . .
C16A O15 Ti6 145.5(11) . .
Ti8 O16 Ti6 151.61(17) . .
C19B O17 C19A 52.5(7) . .
C19B O17 Ti7 159.0(5) . .
C19A O17 Ti7 143.9(6) . .
Ti9 O18 Ti8 102.29(12) . .
Ti9 O18 Ti7 99.53(13) . .
Ti8 O18 Ti7 145.73(14) . .
C22 O19 Ti8 120.9(3) . .
C22 O19 Ti6 128.5(3) . 2_655
Ti8 O19 Ti6 110.18(12) . 2_655
C25 O20 Ti8 136.8(3) . .
Ti4 O21 Ti9 99.79(13) 2_655 .
Ti4 O21 Ti8 112.07(12) 2_655 .
Ti9 O21 Ti8 96.74(11) . .
C28 O22 Ti9 153.3(3) . .
O2 C1 C2 109.8(5) . .
O2 C1 C3 108.7(4) . .
C2 C1 C3 116.7(6) . .
C6A C4A O5 109.5(10) . .
C6A C4A C5A 120.8(10) . .
O5 C4A C5A 115.8(9) . .
O5 C4B C5B 104.7(10) . .
O5 C4B C6B 117.4(10) . .
C5B C4B C6B 108.7(12) . .
O9 C7A C8A 116.6(17) . .
O9 C7A C9A 110.5(16) . .
C8A C7A C9A 102(2) . .
O9 C7B C9B 107(3) . .
O9 C7B C8B 102.4(17) . .
C9B C7B C8B 122(3) . .
O11 C10 C12 108.9(4) . .
O11 C10 C11 108.5(4) . .
C12 C10 C11 112.7(4) . .
O13 C13 C14 109.5(4) . .
O13 C13 C15 108.2(4) . .
C14 C13 C15 111.6(4) . .
C18A C16A O15 110(2) . .
C18A C16A C17A 108(2) . .
O15 C16A C17A 105.6(11) . .
O15 C16B C17B 116(2) . .
O15 C16B C18B 107(2) . .
C17B C16B C18B 108(2) . .
C20A C19A O17 118.1(13) . .
C20A C19A C21A 107.6(12) . .
O17 C19A C21A 109.9(10) . .
O17 C19B C20B 112.1(8) . .
O17 C19B C21B 103.3(7) . .
C20B C19B C21B 112.8(9) . .
O19 C22 C24 109.7(5) . .
O19 C22 C23 110.0(5) . .
C24 C22 C23 117.2(5) . .
O20 C25 C26 108.1(4) . .
O20 C25 C27 109.5(4) . .
C26 C25 C27 113.3(5) . .
O22 C28 C30 113.0(6) . .
O22 C28 C29 112.0(5) . .
C30 C28 C29 117.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O2 1.792(3) .
Ti1 O1 1.808(3) .
Ti1 O6 1.983(3) .
Ti1 O5 2.020(3) .
Ti1 O3 2.060(3) .
Ti1 O4 2.220(3) .
Ti1 Ti5 3.0117(11) .
Ti1 Ti3 3.2966(10) .
Ti1 Ti7 3.3207(11) .
Ti2 O4 1.816(3) .
Ti2 O7 1.816(2) .
Ti2 O4 1.816(3) 2_655
Ti2 O7 1.816(2) 2_655
Ti3 O9 1.779(3) .
Ti3 O1 1.834(3) 2_655
Ti3 O8 1.976(3) .
Ti3 O5 2.013(3) .
Ti3 O10 2.055(3) .
Ti3 O4 2.210(3) .
Ti3 Ti9 3.0055(11) .
Ti3 Ti7 3.3156(10) .
Ti4 O11 1.768(3) .
Ti4 O21 1.920(3) 2_655
Ti4 O12 1.930(3) .
Ti4 O6 1.983(3) .
Ti4 O8 2.004(3) 2_655
Ti4 O7 2.248(2) .
Ti4 Ti5 2.9557(10) .
Ti4 Ti9 2.9581(10) 2_655
Ti4 Ti8 3.3130(10) 2_655
Ti4 Ti6 3.3282(10) .
Ti5 O13 1.781(3) .
Ti5 O6 1.876(3) .
Ti5 O14 1.886(3) .
Ti5 O3 1.953(3) .
Ti5 O12 1.958(3) .
Ti5 Ti7 2.9526(10) .
Ti5 Ti6 3.0036(10) .
Ti6 O15 1.777(3) .
Ti6 O16 1.832(3) .
Ti6 O14 1.980(3) .
Ti6 O19 2.018(3) 2_655
Ti6 O12 2.042(3) .
Ti6 O7 2.223(3) .
Ti6 Ti8 3.3021(10) 2_655
Ti7 O17 1.772(3) .
Ti7 O10 1.928(3) .
Ti7 O3 1.930(3) .
Ti7 O14 1.995(3) .
Ti7 O18 1.997(3) .
Ti7 O4 2.242(3) .
Ti7 Ti9 2.9580(10) .
Ti8 O20 1.790(3) .
Ti8 O16 1.816(3) .
Ti8 O18 1.982(3) .
Ti8 O19 2.008(3) .
Ti8 O21 2.073(3) .
Ti8 O7 2.195(3) 2_655
Ti8 Ti9 3.0058(10) .
Ti8 Ti6 3.3021(10) 2_655
Ti8 Ti4 3.3130(10) 2_655
Ti9 O22 1.787(3) .
Ti9 O8 1.875(3) .
Ti9 O18 1.876(3) .
Ti9 O21 1.947(3) .
Ti9 O10 1.954(3) .
Ti9 Ti4 2.9579(10) 2_655
O1 Ti3 1.834(3) 2_655
O2 C1 1.437(5) .
O5 C4B 1.435(5) .
O5 C4A 1.440(5) .
O7 Ti8 2.195(3) 2_655
O8 Ti4 2.004(3) 2_655
O9 C7A 1.413(5) .
O9 C7B 1.416(13) .
O11 C10 1.419(5) .
O13 C13 1.423(5) .
O15 C16B 1.32(3) .
O15 C16A 1.49(2) .
O17 C19B 1.408(5) .
O17 C19A 1.425(5) .
O19 C22 1.449(5) .
O19 Ti6 2.018(3) 2_655
O20 C25 1.426(5) .
O21 Ti4 1.920(3) 2_655
O22 C28 1.414(7) .
C1 C2 1.473(8) .
C1 C3 1.488(8) .
C4A C6A 1.415(17) .
C4A C5A 1.487(17) .
C4B C5B 1.482(17) .
C4B C6B 1.489(19) .
C7A C8A 1.45(4) .
C7A C9A 1.48(5) .
C7B C9B 1.56(8) .
C7B C8B 1.60(6) .
C10 C12 1.504(6) .
C10 C11 1.515(6) .
C13 C14 1.502(7) .
C13 C15 1.521(8) .
C16A C18A 1.39(3) .
C16A C17A 1.59(3) .
C16B C17B 1.39(4) .
C16B C18B 1.68(3) .
C19A C20A 1.366(19) .
C19A C21A 1.57(2) .
C19B C20B 1.409(15) .
C19B C21B 1.558(15) .
C22 C24 1.491(9) .
C22 C23 1.501(9) .
C25 C26 1.483(7) .
C25 C27 1.494(7) .
C28 C30 1.423(5) .
C28 C29 1.476(5) .
