#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118251.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_4118251
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         'C68 H140 O48 Ti17'
_chemical_formula_sum            'C68 H140 O48 Ti17'
_chemical_formula_weight         2540.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4999(14)
_cell_length_b                   25.7959(14)
_cell_length_c                   16.7621(9)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.29
_cell_volume                     10593.6(10)
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            185293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         11817
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          1.062
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+29.5665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                9778
_reflns_number_total             11817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303692r_si_002.cif
_cod_data_source_block           Ti17_acac
_cod_database_code               4118251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2693(4) -0.0186(4) 0.7055(7) 0.0622(17) Uani 0.734(8) 1 d P A 46
H1AA H 0.290(4) -0.019(4) 0.708(7) 0.093 Uiso 0.734(8) 1 d P A 46
H1AB H 0.297(4) -0.024(3) 0.654(6) 0.093 Uiso 0.734(8) 1 d P A 46
H1AC H 0.251(7) -0.024(6) 0.713(12) 0.093 Uiso 0.734(8) 1 d P A 46
C1B C 0.2409(18) -0.0128(13) 0.715(3) 0.094(11) Uiso 0.266(8) 1 d PD A 45
H1BA H 0.272(14) -0.018(13) 0.75(2) 0.141 Uiso 0.266(8) 1 d P A 45
H5B H 0.280(13) 0.057(13) 0.65(2) 0.141 Uiso 0.266(8) 1 d P A 45
H1BB H 0.242(15) -0.053(13) 0.70(2) 0.141 Uiso 0.266(8) 1 d P A 45
C2A C 0.2346(3) 0.0284(2) 0.6899(3) 0.0348(13) Uani 0.734(8) 1 d P A 46
C2B C 0.2150(13) 0.0391(10) 0.7131(18) 0.074(8) Uiso 0.266(8) 1 d PD A 45
C3A C 0.1795(2) 0.0299(2) 0.7132(4) 0.0433(15) Uani 0.734(8) 1 d P A 46
H3A H 0.1633 -0.0006 0.7343 0.052 Uiso 0.734(8) 1 calc PR A 46
C3B C 0.1727(10) 0.0570(10) 0.7556(17) 0.080(7) Uiso 0.266(8) 1 d P A 45
H3B H 0.1595 0.0354 0.7972 0.096 Uiso 0.266(8) 1 calc PR A 45
C4A C 0.1487(2) 0.0735(3) 0.7065(4) 0.0442(16) Uani 0.734(8) 1 d P A 46
C4B C 0.1469(9) 0.1033(9) 0.7449(14) 0.066(6) Uiso 0.266(8) 1 d P A 45
C5A C 0.0918(3) 0.0750(3) 0.7384(5) 0.0622(17) Uani 0.734(8) 1 d P A 46
H5AA H 0.0658 0.0746 0.6939 0.093 Uiso 0.734(8) 1 calc PR A 46
H5AB H 0.0866 0.1068 0.7697 0.093 Uiso 0.734(8) 1 calc PR A 46
H5AC H 0.0855 0.0447 0.7724 0.093 Uiso 0.734(8) 1 calc PR A 46
C5B C 0.0962(12) 0.1188(13) 0.7937(18) 0.105(10) Uiso 0.266(8) 1 d P A 45
H5BA H 0.0641 0.1194 0.7588 0.158 Uiso 0.266(8) 1 calc PR A 45
H5BB H 0.1018 0.1533 0.8168 0.158 Uiso 0.266(8) 1 calc PR A 45
H5BC H 0.0905 0.0936 0.8366 0.158 Uiso 0.266(8) 1 calc PR A 45
C6 C 0.1645(4) 0.2500 0.8140(4) 0.090(3) Uani 1 2 d SU . .
H6 H 0.1237 0.2500 0.8139 0.108 Uiso 1 2 calc SR . .
C7 C 0.1827(5) 0.20133(19) 0.8521(5) 0.184(5) Uani 1 1 d DU . .
H7A H 0.2142 0.2084 0.8864 0.276 Uiso 1 1 calc R . .
H7B H 0.1930 0.1763 0.8109 0.276 Uiso 1 1 calc R . .
H7C H 0.1529 0.1871 0.8844 0.276 Uiso 1 1 calc R . .
C8 C 0.4126(2) 0.2500 0.7451(3) 0.0562(18) Uani 1 2 d SD . .
H8 H 0.4189 0.2880 0.7524 0.067 Uiso 0.50 1 calc PR . .
C9 C 0.3969(4) 0.2347(4) 0.8247(5) 0.054(3) Uani 0.50 1 d P . .
H9A H 0.3888 0.1975 0.8254 0.080 Uiso 0.50 1 calc PR . .
H9B H 0.3643 0.2541 0.8409 0.080 Uiso 0.50 1 calc PR . .
H9C H 0.4268 0.2421 0.8617 0.080 Uiso 0.50 1 calc PR . .
C10 C 0.4639(3) 0.2339(4) 0.7093(6) 0.061(4) Uani 0.50 1 d P . .
H10A H 0.4676 0.2499 0.6566 0.091 Uiso 1 2 calc SR . .
H10B H 0.4644 0.1961 0.7039 0.091 Uiso 0.50 1 calc PR . .
H10C H 0.4942 0.2449 0.7434 0.091 Uiso 0.50 1 calc PR . .
C11A C 0.3747(2) 0.4059(2) 0.7411(4) 0.0500(16) Uani 0.852(15) 1 d P B 58
H11A H 0.3614 0.4356 0.7079 0.060 Uiso 0.852(15) 1 calc PR B 58
C11B C 0.3568(17) 0.3929(13) 0.7604(16) 0.071(8) Uiso 0.148(15) 1 d PD B 57
H11B H 0.3231 0.4130 0.7467 0.085 Uiso 0.148(15) 1 calc PR B 57
C12A C 0.3379(3) 0.4005(4) 0.8129(4) 0.075(3) Uani 0.852(15) 1 d P B 58
H12A H 0.3356 0.4338 0.8408 0.112 Uiso 0.852(15) 1 calc PR B 58
H12B H 0.3528 0.3742 0.8491 0.112 Uiso 0.852(15) 1 calc PR B 58
H12C H 0.3014 0.3899 0.7955 0.112 Uiso 0.852(15) 1 calc PR B 58
C12B C 0.3502(18) 0.3673(19) 0.838(2) 0.071(8) Uiso 0.148(15) 1 d PD B 57
H12D H 0.3834 0.3479 0.8506 0.106 Uiso 0.148(15) 1 calc PR B 57
H12E H 0.3191 0.3434 0.8354 0.106 Uiso 0.148(15) 1 calc PR B 57
H12F H 0.3436 0.3935 0.8790 0.106 Uiso 0.148(15) 1 calc PR B 57
C13A C 0.4344(3) 0.4160(3) 0.7641(4) 0.063(2) Uani 0.852(15) 1 d P B 58
H13A H 0.4368 0.4481 0.7951 0.094 Uiso 0.852(15) 1 calc PR B 58
H13B H 0.4566 0.4192 0.7157 0.094 Uiso 0.852(15) 1 calc PR B 58
H13C H 0.4480 0.3870 0.7963 0.094 Uiso 0.852(15) 1 calc PR B 58
C13B C 0.403(2) 0.4282(16) 0.773(3) 0.071(8) Uiso 0.148(15) 1 d PD B 57
H13D H 0.3933 0.4535 0.8141 0.106 Uiso 0.148(15) 1 calc PR B 57
H13E H 0.4108 0.4463 0.7228 0.106 Uiso 0.148(15) 1 calc PR B 57
H13F H 0.4348 0.4083 0.7896 0.106 Uiso 0.148(15) 1 calc PR B 57
C14 C 0.51860(12) 0.2500 0.4261(3) 0.0460(14) Uani 1 2 d SD B .
H14 H 0.5246 0.2865 0.4080 0.055 Uiso 0.50 1 calc PR . .
C15 C 0.5485(2) 0.2500 0.5041(4) 0.0467(14) Uani 1 2 d S . .
H15A H 0.592(3) 0.2500 0.494(4) 0.06(2) Uiso 1 2 d S . .
H15B H 0.537(2) 0.2214(18) 0.536(3) 0.064(15) Uiso 1 1 d . . .
C16 C 0.5378(3) 0.2222(3) 0.3600(5) 0.0401(18) Uani 0.50 1 d P . .
H16A H 0.5757 0.2321 0.3490 0.060 Uiso 0.50 1 calc PR . .
H16B H 0.5152 0.2301 0.3134 0.060 Uiso 0.50 1 calc PR . .
H16C H 0.5361 0.1850 0.3714 0.060 Uiso 0.50 1 calc PR . .
C17A C 0.4800(2) 0.3928(2) 0.5294(4) 0.0388(15) Uani 0.742(11) 1 d P B 56
H17A H 0.4752 0.3709 0.5782 0.047 Uiso 0.742(11) 1 calc PR B 56
C17B C 0.4883(10) 0.4047(9) 0.4938(12) 0.064(5) Uiso 0.258(11) 1 d PD B 55
H17B H 0.5167 0.4210 0.4592 0.077 Uiso 0.258(11) 1 calc PR B 55
C18A C 0.5383(2) 0.4087(3) 0.5241(5) 0.059(2) Uani 0.742(11) 1 d P B 56
H18A H 0.5445 0.4268 0.4734 0.089 Uiso 0.742(11) 1 calc PR B 56
H18B H 0.5616 0.3780 0.5268 0.089 Uiso 0.742(11) 1 calc PR B 56
H18C H 0.5470 0.4320 0.5685 0.089 Uiso 0.742(11) 1 calc PR B 56
C18B C 0.5126(9) 0.3848(8) 0.5684(11) 0.064(5) Uiso 0.258(11) 1 d PD B 55
H18D H 0.5281 0.4137 0.5989 0.096 Uiso 0.258(11) 1 calc PR B 55
H18E H 0.5415 0.3599 0.5556 0.096 Uiso 0.258(11) 1 calc PR B 55
H18F H 0.4844 0.3676 0.6003 0.096 Uiso 0.258(11) 1 calc PR B 55
C19A C 0.4396(3) 0.4370(3) 0.5329(5) 0.0397(17) Uani 0.742(11) 1 d P B 56
H19A H 0.4496 0.4606 0.5763 0.060 Uiso 0.742(11) 1 calc PR B 56
H19B H 0.4029 0.4232 0.5424 0.060 Uiso 0.742(11) 1 calc PR B 56
H19C H 0.4401 0.4558 0.4821 0.060 Uiso 0.742(11) 1 calc PR B 56
C19B C 0.4449(14) 0.4416(13) 0.513(2) 0.064(5) Uiso 0.258(11) 1 d PD B 55
H19D H 0.4192 0.4258 0.5502 0.096 Uiso 0.258(11) 1 calc PR B 55
H19E H 0.4255 0.4510 0.4635 0.096 Uiso 0.258(11) 1 calc PR B 55
H19F H 0.4608 0.4728 0.5366 0.096 Uiso 0.258(11) 1 calc PR B 55
C20 C 0.4263(3) 0.2334(3) 0.1282(4) 0.052(2) Uani 0.50 1 d PD B .
H20 H 0.4161 0.1959 0.1267 0.062 Uiso 0.50 1 calc PR . .
C21 C 0.4026(4) 0.2500 0.0489(4) 0.139(6) Uani 1 2 d SD . .
H21A H 0.3773 0.2790 0.0572 0.209 Uiso 0.50 1 calc PR C -1
H21B H 0.3829 0.2208 0.0249 0.209 Uiso 0.50 1 calc PR C -1
H21C H 0.4321 0.2609 0.0133 0.209 Uiso 0.50 1 calc PR C -1
C22 C 0.4800(4) 0.2284(5) 0.1434(7) 0.083(4) Uani 0.50 1 d PD . .
H22A H 0.4899 0.1916 0.1429 0.125 Uiso 0.50 1 calc PR . .
H22B H 0.4882 0.2432 0.1959 0.125 Uiso 0.50 1 calc PR . .
H22C H 0.5010 0.2468 0.1025 0.125 Uiso 0.50 1 calc PR . .
C23A C 0.2023(4) 0.3287(4) 0.1341(4) 0.047(2) Uani 0.623(16) 1 d P B 52
H23A H 0.1903 0.2916 0.1352 0.056 Uiso 0.623(16) 1 calc PR B 52
C23B C 0.2256(6) 0.3481(6) 0.1214(8) 0.047(2) Uiso 0.377(16) 1 d P B 51
H23B H 0.2460 0.3816 0.1161 0.056 Uiso 0.377(16) 1 calc PR B 51
C24A C 0.2515(4) 0.3311(5) 0.0845(5) 0.062(2) Uani 0.623(16) 1 d P B 52
H24A H 0.2442 0.3146 0.0329 0.092 Uiso 0.623(16) 1 calc PR B 52
H24B H 0.2814 0.3129 0.1113 0.092 Uiso 0.623(16) 1 calc PR B 52
H24C H 0.2617 0.3674 0.0760 0.092 Uiso 0.623(16) 1 calc PR B 52
C24B C 0.2629(6) 0.3058(6) 0.0840(8) 0.047(2) Uiso 0.377(16) 1 d P B 51
H24D H 0.2741 0.3167 0.0304 0.070 Uiso 0.377(16) 1 calc PR B 51
H24E H 0.2428 0.2731 0.0805 0.070 Uiso 0.377(16) 1 calc PR B 51
H24F H 0.2953 0.3011 0.1175 0.070 Uiso 0.377(16) 1 calc PR B 51
C25A C 0.1551(4) 0.3602(4) 0.0998(6) 0.062(2) Uani 0.623(16) 1 d P B 52
H25A H 0.1666 0.3962 0.0924 0.092 Uiso 0.623(16) 1 calc PR B 52
H25B H 0.1240 0.3590 0.1366 0.092 Uiso 0.623(16) 1 calc PR B 52
H25C H 0.1442 0.3455 0.0482 0.092 Uiso 0.623(16) 1 calc PR B 52
C25B C 0.1730(6) 0.3557(6) 0.0786(9) 0.047(2) Uiso 0.377(16) 1 d P B 51
H25D H 0.1800 0.3701 0.0256 0.070 Uiso 0.377(16) 1 calc PR B 51
H25E H 0.1498 0.3796 0.1090 0.070 Uiso 0.377(16) 1 calc PR B 51
H25F H 0.1543 0.3222 0.0732 0.070 Uiso 0.377(16) 1 calc PR B 51
C26A C 0.1280(3) 0.3822(3) 0.3269(4) 0.0398(16) Uani 0.656(9) 1 d P B 50
H26A H 0.1425 0.3916 0.2730 0.048 Uiso 0.656(9) 1 calc PR B 50
C26B C 0.1146(7) 0.3605(6) 0.3211(9) 0.041(4) Uiso 0.344(9) 1 d P B 49
H26B H 0.0869 0.3664 0.3641 0.049 Uiso 0.344(9) 1 calc PR B 49
C27A C 0.0766(3) 0.3505(3) 0.3133(4) 0.054(2) Uani 0.656(9) 1 d P B 50
H27A H 0.0588 0.3437 0.3646 0.080 Uiso 0.656(9) 1 calc PR B 50
H27B H 0.0861 0.3176 0.2877 0.080 Uiso 0.656(9) 1 calc PR B 50
H27C H 0.0516 0.3699 0.2787 0.080 Uiso 0.656(9) 1 calc PR B 50
C27B C 0.0892(7) 0.3265(7) 0.2625(11) 0.072(5) Uiso 0.344(9) 1 d P B 49
H27D H 0.0552 0.3423 0.2433 0.108 Uiso 0.344(9) 1 calc PR B 49
H27E H 0.0810 0.2929 0.2873 0.108 Uiso 0.344(9) 1 calc PR B 49
H27F H 0.1141 0.3213 0.2175 0.108 Uiso 0.344(9) 1 calc PR B 49
C28A C 0.1210(3) 0.4318(3) 0.3722(5) 0.063(2) Uani 0.656(9) 1 d P B 50
H28A H 0.0976 0.4554 0.3417 0.094 Uiso 0.656(9) 1 calc PR B 50
H28B H 0.1568 0.4479 0.3806 0.094 Uiso 0.656(9) 1 calc PR B 50
H28C H 0.1041 0.4244 0.4239 0.094 Uiso 0.656(9) 1 calc PR B 50
C28B C 0.1330(6) 0.4139(6) 0.2928(10) 0.061(4) Uiso 0.344(9) 1 d P B 49
H28D H 0.1595 0.4100 0.2495 0.091 Uiso 0.344(9) 1 calc PR B 49
H28E H 0.1499 0.4326 0.3373 0.091 Uiso 0.344(9) 1 calc PR B 49
H28F H 0.1013 0.4335 0.2735 0.091 Uiso 0.344(9) 1 calc PR B 49
C29A C 0.0528(3) 0.3183(4) 0.5331(5) 0.056(3) Uani 0.517(8) 1 d P B 64
H29A H 0.0422 0.2897 0.4958 0.067 Uiso 0.517(8) 1 calc PR B 64
C29B C 0.0635(5) 0.3634(5) 0.5558(9) 0.091(5) Uani 0.483(8) 1 d PD B 63
H29B H 0.0748 0.3549 0.6116 0.110 Uiso 0.483(8) 1 calc PR B 63
C30A C 0.0069(4) 0.3586(5) 0.5321(7) 0.056(3) Uani 0.517(8) 1 d PU B 64
H30A H -0.0276 0.3421 0.5472 0.084 Uiso 0.517(8) 1 calc PR B 64
H30B H 0.0035 0.3732 0.4783 0.084 Uiso 0.517(8) 1 calc PR B 64
H30C H 0.0154 0.3864 0.5700 0.084 Uiso 0.517(8) 1 calc PR B 64
C30B C 0.0089(9) 0.3391(8) 0.5418(17) 0.135(7) Uani 0.483(8) 1 d P B 63
H30D H -0.0182 0.3551 0.5769 0.203 Uiso 0.483(8) 1 calc PR B 63
H30E H 0.0110 0.3018 0.5531 0.203 Uiso 0.483(8) 1 calc PR B 63
H30F H -0.0019 0.3442 0.4860 0.203 Uiso 0.483(8) 1 calc PR B 63
C31A C 0.0619(4) 0.2944(5) 0.6144(6) 0.068(3) Uani 0.517(8) 1 d P B 64
H31A H 0.0698 0.3218 0.6532 0.102 Uiso 0.517(8) 1 calc PR B 64
H31B H 0.0928 0.2704 0.6120 0.102 Uiso 0.517(8) 1 calc PR B 64
H31C H 0.0290 0.2756 0.6308 0.102 Uiso 0.517(8) 1 calc PR B 64
C31B C 0.0686(6) 0.4198(5) 0.5456(13) 0.135(7) Uani 0.483(8) 1 d PD B 63
H31D H 0.0544 0.4297 0.4931 0.203 Uiso 0.483(8) 1 calc PR B 63
H31E H 0.1071 0.4298 0.5496 0.203 Uiso 0.483(8) 1 calc PR B 63
H31F H 0.0476 0.4375 0.5873 0.203 Uiso 0.483(8) 1 calc PR B 63
C32A C 0.4913(2) 0.4593(2) 0.3088(4) 0.0462(17) Uani 0.783(13) 1 d P . 54
H32A H 0.5119 0.4331 0.3385 0.069 Uiso 0.783(13) 1 calc PR . 54
H32B H 0.4806 0.4874 0.3449 0.069 Uiso 0.783(13) 1 calc PR . 54
H32C H 0.5142 0.4733 0.2660 0.069 Uiso 0.783(13) 1 calc PR . 54
C32B C 0.4624(13) 0.4812(12) 0.2862(18) 0.075(9) Uiso 0.217(13) 1 d P . 53
H32D H 0.4923 0.4616 0.3107 0.112 Uiso 0.217(13) 1 calc PR . 53
H32E H 0.4453 0.5034 0.3265 0.112 Uiso 0.217(13) 1 calc PR . 53
H32F H 0.4769 0.5028 0.2430 0.112 Uiso 0.217(13) 1 calc PR . 53
C33A C 0.4414(2) 0.43507(18) 0.2735(4) 0.0348(13) Uani 0.783(13) 1 d P . 54
C33B C 0.4209(11) 0.4445(10) 0.2534(15) 0.048(5) Uiso 0.217(13) 1 d P . 53
C34A C 0.4366(3) 0.4274(2) 0.1919(4) 0.0411(15) Uani 0.783(13) 1 d P . 54
H34A H 0.4665 0.4359 0.1582 0.049 Uiso 0.783(13) 1 calc PR . 54
C34B C 0.4159(13) 0.4333(12) 0.1741(16) 0.051(7) Uiso 0.217(13) 1 d P . 53
H34B H 0.4404 0.4510 0.1397 0.061 Uiso 0.217(13) 1 calc PR . 53
C35A C 0.3890(3) 0.4075(3) 0.1585(4) 0.0391(17) Uani 0.783(13) 1 d P . 54
C35B C 0.3796(14) 0.3996(14) 0.137(2) 0.048(5) Uiso 0.217(13) 1 d P . 53
C36A C 0.3790(3) 0.4109(4) 0.0698(4) 0.059(2) Uani 0.783(13) 1 d P . 54
H36A H 0.3467 0.4324 0.0598 0.088 Uiso 0.783(13) 1 calc PR . 54
H36B H 0.3730 0.3761 0.0482 0.088 Uiso 0.783(13) 1 calc PR . 54
H36C H 0.4108 0.4266 0.0438 0.088 Uiso 0.783(13) 1 calc PR . 54
C36B C 0.3705(18) 0.3917(14) 0.053(2) 0.072(11) Uiso 0.217(13) 1 d P . 53
H36D H 0.3357 0.4075 0.0374 0.108 Uiso 0.217(13) 1 calc PR . 53
H36E H 0.3694 0.3544 0.0415 0.108 Uiso 0.217(13) 1 calc PR . 53
H36F H 0.4003 0.4077 0.0225 0.108 Uiso 0.217(13) 1 calc PR . 53
C37 C 0.2860(2) 0.50181(19) 0.4328(4) 0.0691(15) Uani 1 1 d . B .
H37 H 0.2753 0.4974 0.3756 0.083 Uiso 1 1 calc R . .
C38 C 0.2410(3) 0.5292(2) 0.4733(4) 0.0827(19) Uani 1 1 d . . .
H38A H 0.2508 0.5352 0.5293 0.124 Uiso 1 1 calc R . .
H38B H 0.2078 0.5080 0.4708 0.124 Uiso 1 1 calc R . .
H38C H 0.2344 0.5625 0.4469 0.124 Uiso 1 1 calc R . .
C39 C 0.3392(3) 0.5315(2) 0.4342(4) 0.0824(18) Uani 1 1 d . . .
H39A H 0.3338 0.5656 0.4097 0.124 Uiso 1 1 calc R . .
H39B H 0.3669 0.5122 0.4042 0.124 Uiso 1 1 calc R . .
H39C H 0.3513 0.5358 0.4895 0.124 Uiso 1 1 calc R . .
O1 O 0.25042(9) 0.19351(9) 0.43113(13) 0.0268(5) Uani 1 1 d . . .
O2 O 0.29886(12) 0.2500 0.57348(18) 0.0225(6) Uani 1 2 d S . .
O3 O 0.35605(12) 0.2500 0.42017(17) 0.0199(6) Uani 1 2 d S . .
O4 O 0.20922(10) 0.11554(10) 0.50915(17) 0.0393(6) Uani 1 1 d . . .
O5A O 0.2584(2) 0.0666(2) 0.6577(3) 0.0411(12) Uani 0.734(8) 1 d P A 46
O5B O 0.2397(7) 0.0713(8) 0.6567(12) 0.052(6) Uiso 0.266(8) 1 d P A 45
O6A O 0.16582(17) 0.1161(2) 0.6757(3) 0.0409(11) Uani 0.734(8) 1 d P A 46
O6B O 0.1618(7) 0.1365(7) 0.6926(10) 0.055(5) Uiso 0.266(8) 1 d P A 45
O7 O 0.26715(10) 0.18699(10) 0.68342(14) 0.0329(5) Uani 1 1 d . . .
O8 O 0.18175(15) 0.2500 0.7345(2) 0.0428(9) Uani 1 2 d S . .
O9 O 0.19446(9) 0.30076(10) 0.58095(14) 0.0315(5) Uani 1 1 d . . .
O10 O 0.36733(14) 0.2500 0.68958(19) 0.0335(8) Uani 1 2 d SD . .
O11 O 0.37205(11) 0.36022(11) 0.69523(16) 0.0412(6) Uani 1 1 d D . .
O12 O 0.39496(9) 0.30807(9) 0.55082(13) 0.0266(5) Uani 1 1 d . . .
O13 O 0.30084(10) 0.36074(9) 0.56285(15) 0.0314(5) Uani 1 1 d . . .
O14 O 0.46128(11) 0.2500 0.43893(19) 0.0255(7) Uani 1 2 d SD . .
O15 O 0.46741(10) 0.36089(9) 0.45855(16) 0.0351(6) Uani 1 1 d . . .
O16 O 0.40667(9) 0.31221(8) 0.32304(13) 0.0256(5) Uani 1 1 d . . .
O17 O 0.35271(9) 0.36052(9) 0.42689(14) 0.0288(5) Uani 1 1 d . . .
O18 O 0.39051(15) 0.2500 0.1881(2) 0.0390(9) Uani 1 2 d SD . .
O19 O 0.30920(9) 0.30135(10) 0.28323(14) 0.0308(5) Uani 1 1 d . . .
O20 O 0.21401(14) 0.2500 0.2964(2) 0.0384(9) Uani 1 2 d S . .
O21 O 0.21450(12) 0.34154(14) 0.20772(17) 0.0532(8) Uani 1 1 d . . .
O22 O 0.16685(11) 0.34488(13) 0.36222(17) 0.0491(8) Uani 1 1 d . . .
O23 O 0.27532(11) 0.38550(10) 0.34001(16) 0.0398(6) Uani 1 1 d . . .
O24 O 0.15311(14) 0.2500 0.4537(2) 0.0362(8) Uani 1 2 d S . .
O25 O 0.10070(11) 0.34016(12) 0.50431(18) 0.0467(7) Uani 1 1 d . . .
O26 O 0.35062(11) 0.38407(13) 0.19706(17) 0.0492(8) Uani 1 1 d . . .
O27 O 0.40182(12) 0.42261(10) 0.32054(18) 0.0464(7) Uani 1 1 d . . .
O28 O 0.29230(13) 0.45331(10) 0.4646(2) 0.0504(8) Uani 1 1 d . . .
Ti1 Ti 0.28889(3) 0.2500 0.46457(4) 0.01945(16) Uani 1 2 d S . .
Ti2 Ti 0.23111(3) 0.13762(3) 0.61433(4) 0.03586(16) Uani 1 1 d . . .
Ti3 Ti 0.22765(3) 0.2500 0.65330(5) 0.02925(19) Uani 1 2 d S . .
Ti4 Ti 0.34296(2) 0.31371(2) 0.62961(4) 0.02756(14) Uani 1 1 d . . .
Ti5 Ti 0.41397(2) 0.31372(2) 0.44725(3) 0.02290(13) Uani 1 1 d . . .
Ti6 Ti 0.36855(3) 0.2500 0.28890(5) 0.02512(18) Uani 1 2 d S . .
Ti7 Ti 0.23314(3) 0.31827(3) 0.30392(4) 0.03540(16) Uani 1 1 d . . .
Ti8 Ti 0.16680(3) 0.31821(3) 0.47522(4) 0.03553(16) Uani 1 1 d . . .
Ti9 Ti 0.34780(3) 0.36250(2) 0.31406(4) 0.03214(15) Uani 1 1 d . . .
Ti10 Ti 0.28051(3) 0.38546(2) 0.45677(4) 0.03423(16) 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
O5A C2A C3A 122.6(6) . .
O5A C2A C1A 116.2(6) . .
C3A C2A C1A 121.1(5) . .
C3B C2B O5B 119(2) . .
C3B C2B C1B 129(3) . .
O5B C2B C1B 111(3) . .
C4A C3A C2A 122.2(5) . .
C2B C3B C4B 126(3) . .
O6A C4A C3A 124.1(5) . .
O6A C4A C5A 115.2(6) . .
C3A C4A C5A 120.7(5) . .
O6B C4B C3B 123(2) . .
O6B C4B C5B 115(2) . .
C3B C4B C5B 122(2) . .
O8 C6 C7 108.8(5) . 8_565
O8 C6 C7 108.8(5) . .
C7 C6 C7 116.4(9) 8_565 .
C9 C8 O10 113.0(5) . .
C9 C8 C10 122.3(6) . .
O10 C8 C10 113.4(5) . .
O11 C11A C12A 109.3(5) . .
O11 C11A C13A 108.8(5) . .
C12A C11A C13A 112.6(5) . .
O11 C11B C13B 106(3) . .
O11 C11B C12B 116(3) . .
C13B C11B C12B 104(3) . .
C16 C14 O14 116.9(4) . .
C16 C14 C15 121.7(4) . .
O14 C14 C15 110.5(4) . .
C14 C15 C14 0.00(19) 8_565 .
O15 C17A C18A 107.8(5) . .
O15 C17A C19A 108.3(5) . .
C18A C17A C19A 115.0(5) . .
O15 C17B C19B 111(2) . .
O15 C17B C18B 103.3(17) . .
C19B C17B C18B 110(2) . .
C22 C20 O18 120.3(8) . .
C22 C20 C21 124.7(9) . .
O18 C20 C21 107.7(6) . .
O21 C23A C24A 109.6(7) . .
O21 C23A C25A 113.1(6) . .
C24A C23A C25A 112.7(7) . .
O21 C23B C25B 109.0(10) . .
O21 C23B C24B 114.9(11) . .
C25B C23B C24B 114.0(12) . .
O22 C26A C28A 115.2(6) . .
O22 C26A C27A 104.2(6) . .
C28A C26A C27A 116.2(6) . .
C27B C26B O22 120.6(12) . .
C27B C26B C28B 117.4(13) . .
O22 C26B C28B 97.6(11) . .
O25 C29A C31A 110.7(7) . .
O25 C29A C30A 109.9(9) . .
C31A C29A C30A 113.3(8) . .
O25 C29B C31B 107.4(11) . .
O25 C29B C30B 107.9(12) . .
C31B C29B C30B 118.2(13) . .
O27 C33A C34A 120.3(5) . .
O27 C33A C32A 118.5(5) . .
C34A C33A C32A 121.2(5) . .
O27 C33B C34B 134(2) . .
O27 C33B C32B 101(2) . .
C34B C33B C32B 124(3) . .
C33A C34A C35A 121.3(5) . .
C33B C34B C35B 129(3) . .
O26 C35A C34A 125.6(5) . .
O26 C35A C36A 113.7(6) . .
C34A C35A C36A 120.7(6) . .
O26 C35B C34B 102(3) . .
O26 C35B C36B 129(3) . .
C34B C35B C36B 128(3) . .
O28 C37 C38 110.0(5) . .
O28 C37 C39 111.1(5) . .
C38 C37 C39 113.3(5) . .
Ti1 O1 Ti7 120.58(12) . 8_565
Ti1 O1 Ti8 119.22(12) . 8_565
Ti7 O1 Ti8 97.34(9) 8_565 8_565
Ti1 O1 Ti10 120.31(12) . 8_565
Ti7 O1 Ti10 97.22(9) 8_565 8_565
Ti8 O1 Ti10 96.82(9) 8_565 8_565
Ti1 O2 Ti4 119.56(10) . .
Ti1 O2 Ti4 119.57(10) . 8_565
Ti4 O2 Ti4 97.84(12) . 8_565
Ti1 O2 Ti3 119.87(15) . .
Ti4 O2 Ti3 97.50(10) . .
Ti4 O2 Ti3 97.50(10) 8_565 .
Ti1 O3 Ti5 119.90(10) . .
Ti1 O3 Ti5 119.90(10) . 8_565
Ti5 O3 Ti5 95.62(11) . 8_565
Ti1 O3 Ti6 122.26(15) . .
Ti5 O3 Ti6 96.58(10) . .
Ti5 O3 Ti6 96.58(10) 8_565 .
Ti2 O4 Ti10 99.55(12) . 8_565
Ti2 O4 Ti8 98.41(12) . 8_565
Ti10 O4 Ti8 109.54(12) 8_565 8_565
C2A O5A Ti2 133.4(5) . .
C2A O5A O6A 86.1(4) . .
Ti2 O5A O6A 48.19(15) . .
C2B O5B Ti2 139.0(16) . .
C2B O5B O6B 84.8(14) . .
Ti2 O5B O6B 54.2(6) . .
C4A O6A Ti2 135.4(5) . .
C4A O6A O5A 84.9(4) . .
Ti2 O6A O5A 51.53(15) . .
C4B O6B Ti2 130.9(15) . .
C4B O6B O5B 86.3(14) . .
Ti2 O6B O5B 44.8(5) . .
Ti2 O7 Ti3 99.59(11) . .
Ti2 O7 Ti4 98.24(11) . 8_565
Ti3 O7 Ti4 109.83(11) . 8_565
C6 O8 Ti3 158.0(5) . .
Ti2 O9 Ti8 103.74(12) 8_565 .
Ti2 O9 Ti3 100.35(11) 8_565 .
Ti8 O9 Ti3 149.34(14) . .
C8 O10 Ti4 123.17(11) . 8_565
C8 O10 Ti4 123.17(11) . .
Ti4 O10 Ti4 109.15(15) 8_565 .
C11A O11 C11B 26.0(15) . .
C11A O11 Ti4 157.1(3) . .
C11B O11 Ti4 140.0(17) . .
Ti5 O12 Ti4 149.66(14) . .
Ti2 O13 Ti4 103.17(12) 8_565 .
Ti2 O13 Ti10 100.11(12) 8_565 .
Ti4 O13 Ti10 149.52(13) . .
C14 O14 C14 0.0(5) 8_565 .
C14 O14 Ti5 125.36(6) 8_565 8_565
C14 O14 Ti5 125.36(6) . 8_565
C14 O14 Ti5 125.36(6) 8_565 .
C14 O14 Ti5 125.36(6) . .
Ti5 O14 Ti5 109.24(13) 8_565 .
C17B O15 C17A 28.2(9) . .
C17B O15 Ti5 150.9(11) . .
C17A O15 Ti5 127.8(3) . .
Ti6 O16 Ti9 99.89(11) . .
Ti6 O16 Ti5 110.48(10) . .
Ti9 O16 Ti5 97.36(10) . .
Ti9 O17 Ti10 100.96(11) . .
Ti9 O17 Ti5 103.85(11) . .
Ti10 O17 Ti5 148.85(13) . .
C20 O18 C20 35.5(7) . 8_565
C20 O18 Ti6 150.9(4) . .
C20 O18 Ti6 150.9(4) 8_565 .
Ti9 O19 Ti7 103.93(12) . .
Ti9 O19 Ti6 100.18(11) . .
Ti7 O19 Ti6 148.18(14) . .
Ti7 O20 Ti7 149.2(2) . 8_565
C23A O21 C23B 32.1(5) . .
C23A O21 Ti7 145.5(5) . .
C23B O21 Ti7 151.2(6) . .
C26A O22 C26B 25.3(5) . .
C26A O22 Ti8 126.8(3) . .
C26B O22 Ti8 121.3(6) . .
C26A O22 Ti7 123.1(3) . .
C26B O22 Ti7 123.6(6) . .
Ti8 O22 Ti7 109.87(12) . .
Ti9 O23 Ti10 99.54(12) . .
Ti9 O23 Ti7 97.70(12) . .
Ti10 O23 Ti7 108.53(12) . .
Ti8 O24 Ti8 148.7(2) . 8_565
C29A O25 C29B 53.6(6) . .
C29A O25 Ti8 137.2(5) . .
C29B O25 Ti8 154.3(6) . .
C35A O26 C35B 21.0(13) . .
C35A O26 Ti9 129.3(4) . .
C35B O26 Ti9 148.1(14) . .
C35A O26 O27 82.5(4) . .
C35B O26 O27 103.4(14) . .
Ti9 O26 O27 50.16(9) . .
C33A O27 C33B 28.5(11) . .
C33A O27 Ti9 130.1(3) . .
C33B O27 Ti9 120.0(11) . .
C33A O27 O26 88.4(3) . .
C33B O27 O26 70.3(11) . .
Ti9 O27 O26 50.09(9) . .
C37 O28 Ti10 148.5(4) . .
O3 Ti1 O1 110.14(9) . 8_565
O3 Ti1 O1 110.14(9) . .
O1 Ti1 O1 106.07(15) 8_565 .
O3 Ti1 O2 106.72(13) . .
O1 Ti1 O2 111.91(9) 8_565 .
O1 Ti1 O2 111.91(9) . .
O5B Ti2 O9 158.3(5) . 8_565
O5B Ti2 O13 95.2(6) . 8_565
O9 Ti2 O13 105.61(10) 8_565 8_565
O5B Ti2 O4 96.2(6) . .
O9 Ti2 O4 81.22(11) 8_565 .
O13 Ti2 O4 80.95(11) 8_565 .
O5B Ti2 O7 108.9(6) . .
O9 Ti2 O7 80.91(11) 8_565 .
O13 Ti2 O7 81.25(11) 8_565 .
O4 Ti2 O7 150.29(11) . .
O5B Ti2 O6A 68.7(5) . .
O9 Ti2 O6A 90.32(16) 8_565 .
O13 Ti2 O6A 163.90(17) 8_565 .
O4 Ti2 O6A 99.63(17) . .
O7 Ti2 O6A 104.01(18) . .
O5B Ti2 O5A 12.2(5) . .
O9 Ti2 O5A 170.44(17) 8_565 .
O13 Ti2 O5A 83.72(16) 8_565 .
O4 Ti2 O5A 98.55(18) . .
O7 Ti2 O5A 102.93(18) . .
O6A Ti2 O5A 80.3(2) . .
O5B Ti2 O6B 81.0(7) . .
O9 Ti2 O6B 79.6(5) 8_565 .
O13 Ti2 O6B 169.1(5) 8_565 .
O4 Ti2 O6B 109.6(5) . .
O7 Ti2 O6B 90.2(5) . .
O6A Ti2 O6B 16.2(4) . .
O5A Ti2 O6B 91.6(5) . .
O5B Ti2 Ti10 96.2(6) . 8_565
O9 Ti2 Ti10 95.63(8) 8_565 8_565
O13 Ti2 Ti10 40.43(8) 8_565 8_565
O4 Ti2 Ti10 40.55(8) . 8_565
O7 Ti2 Ti10 118.62(7) . 8_565
O6A Ti2 Ti10 137.36(17) . 8_565
O5A Ti2 Ti10 90.20(15) . 8_565
O6B Ti2 Ti10 149.8(4) . 8_565
O5B Ti2 Ti3 144.5(6) . .
O9 Ti2 Ti3 40.46(8) 8_565 .
O13 Ti2 Ti3 95.91(8) 8_565 .
O4 Ti2 Ti3 118.75(9) . .
O7 Ti2 Ti3 40.50(8) . .
O6A Ti2 Ti3 97.82(17) . .
O5A Ti2 Ti3 142.26(17) . .
O6B Ti2 Ti3 81.8(5) . .
Ti10 Ti2 Ti3 113.77(3) 8_565 .
O5B Ti2 Ti4 104.2(5) . 8_565
O9 Ti2 Ti4 96.04(7) 8_565 8_565
O13 Ti2 Ti4 38.80(8) 8_565 8_565
O4 Ti2 Ti4 116.87(8) . 8_565
O7 Ti2 Ti4 42.49(7) . 8_565
O6A Ti2 Ti4 143.49(16) . 8_565
O5A Ti2 Ti4 92.58(16) . 8_565
O6B Ti2 Ti4 132.1(5) . 8_565
Ti10 Ti2 Ti4 77.82(2) 8_565 8_565
Ti3 Ti2 Ti4 66.58(2) . 8_565
O5B Ti2 Ti8 134.1(6) . 8_565
O9 Ti2 Ti8 38.61(8) 8_565 8_565
O13 Ti2 Ti8 96.24(8) 8_565 8_565
O4 Ti2 Ti8 42.65(9) . 8_565
O7 Ti2 Ti8 116.72(8) . 8_565
O6A Ti2 Ti8 94.86(13) . 8_565
O5A Ti2 Ti8 139.93(17) . 8_565
O6B Ti2 Ti8 93.7(4) . 8_565
Ti10 Ti2 Ti8 66.62(2) 8_565 8_565
Ti3 Ti2 Ti8 77.77(3) . 8_565
Ti4 Ti2 Ti8 112.30(3) 8_565 8_565
O8 Ti3 O7 96.66(10) . .
O8 Ti3 O7 96.66(10) . 8_565
O7 Ti3 O7 112.24(15) . 8_565
O8 Ti3 O9 102.30(12) . 8_565
O7 Ti3 O9 79.05(11) . 8_565
O7 Ti3 O9 156.72(11) 8_565 8_565
O8 Ti3 O9 102.30(12) . .
O7 Ti3 O9 156.72(11) . .
O7 Ti3 O9 79.05(10) 8_565 .
O9 Ti3 O9 83.77(15) 8_565 .
O8 Ti3 O2 167.03(16) . .
O7 Ti3 O2 76.39(8) . .
O7 Ti3 O2 76.39(8) 8_565 .
O9 Ti3 O2 87.28(9) 8_565 .
O9 Ti3 O2 87.28(9) . .
O8 Ti3 Ti2 100.82(3) . .
O7 Ti3 Ti2 39.91(8) . .
O7 Ti3 Ti2 148.44(8) 8_565 .
O9 Ti3 Ti2 39.19(7) 8_565 .
O9 Ti3 Ti2 121.80(8) . .
O2 Ti3 Ti2 81.00(2) . .
O8 Ti3 Ti2 100.82(3) . 8_565
O7 Ti3 Ti2 148.44(8) . 8_565
O7 Ti3 Ti2 39.91(8) 8_565 8_565
O9 Ti3 Ti2 121.80(8) 8_565 8_565
O9 Ti3 Ti2 39.19(7) . 8_565
O2 Ti3 Ti2 81.00(2) . 8_565
Ti2 Ti3 Ti2 154.39(4) . 8_565
O8 Ti3 Ti4 129.74(10) . 8_565
O7 Ti3 Ti4 36.15(7) . 8_565
O7 Ti3 Ti4 91.22(8) 8_565 8_565
O9 Ti3 Ti4 87.01(7) 8_565 8_565
O9 Ti3 Ti4 127.91(8) . 8_565
O2 Ti3 Ti4 41.04(5) . 8_565
Ti2 Ti3 Ti4 57.468(19) . 8_565
Ti2 Ti3 Ti4 115.83(3) 8_565 8_565
O8 Ti3 Ti4 129.74(10) . .
O7 Ti3 Ti4 91.23(8) . .
O7 Ti3 Ti4 36.15(7) 8_565 .
O9 Ti3 Ti4 127.90(8) 8_565 .
O9 Ti3 Ti4 87.01(7) . .
O2 Ti3 Ti4 41.04(5) . .
Ti2 Ti3 Ti4 115.83(3) . .
Ti2 Ti3 Ti4 57.467(19) 8_565 .
Ti4 Ti3 Ti4 59.89(3) 8_565 .
O11 Ti4 O12 102.70(11) . .
O11 Ti4 O13 98.50(12) . .
O12 Ti4 O13 90.22(10) . .
O11 Ti4 O10 97.06(12) . .
O12 Ti4 O10 95.07(12) . .
O13 Ti4 O10 162.05(11) . .
O11 Ti4 O7 95.53(11) . 8_565
O12 Ti4 O7 159.27(10) . 8_565
O13 Ti4 O7 77.27(10) . 8_565
O10 Ti4 O7 92.38(12) . 8_565
O11 Ti4 O2 167.13(12) . .
O12 Ti4 O2 88.50(11) . .
O13 Ti4 O2 87.65(9) . .
O10 Ti4 O2 75.38(10) . .
O7 Ti4 O2 74.70(10) 8_565 .
O11 Ti4 Ti2 97.80(10) . 8_565
O12 Ti4 Ti2 126.80(8) . 8_565
O13 Ti4 Ti2 38.04(7) . 8_565
O10 Ti4 Ti2 130.43(10) . 8_565
O7 Ti4 Ti2 39.26(7) 8_565 8_565
O2 Ti4 Ti2 80.06(7) . 8_565
O11 Ti4 Ti4 132.46(10) . 8_565
O12 Ti4 Ti4 85.47(7) . 8_565
O13 Ti4 Ti4 128.55(7) . 8_565
O10 Ti4 Ti4 35.43(8) . 8_565
O7 Ti4 Ti4 89.50(7) 8_565 8_565
O2 Ti4 Ti4 41.08(6) . 8_565
Ti2 Ti4 Ti4 114.521(18) 8_565 8_565
O11 Ti4 Ti3 127.34(9) . .
O12 Ti4 Ti3 129.86(7) . .
O13 Ti4 Ti3 85.73(7) . .
O10 Ti4 Ti3 77.71(9) . .
O7 Ti4 Ti3 34.02(7) 8_565 .
O2 Ti4 Ti3 41.46(8) . .
Ti2 Ti4 Ti3 55.952(19) 8_565 .
Ti4 Ti4 Ti3 60.054(13) 8_565 .
O15 Ti5 O12 98.13(11) . .
O15 Ti5 O17 99.18(11) . .
O12 Ti5 O17 91.13(10) . .
O15 Ti5 O14 98.07(10) . .
O12 Ti5 O14 98.58(12) . .
O17 Ti5 O14 158.77(11) . .
O15 Ti5 O16 100.37(11) . .
O12 Ti5 O16 159.29(10) . .
O17 Ti5 O16 76.82(10) . .
O14 Ti5 O16 88.00(11) . .
O15 Ti5 O3 171.53(11) . .
O12 Ti5 O3 88.39(11) . .
O17 Ti5 O3 86.03(9) . .
O14 Ti5 O3 75.49(9) . .
O16 Ti5 O3 74.19(10) . .
O15 Ti5 Ti9 100.73(9) . .
O12 Ti5 Ti9 127.17(8) . .
O17 Ti5 Ti9 37.37(7) . .
O14 Ti5 Ti9 126.49(9) . .
O16 Ti5 Ti9 39.51(6) . .
O3 Ti5 Ti9 79.33(6) . .
O15 Ti5 Ti5 132.61(8) . 8_565
O12 Ti5 Ti5 85.36(7) . 8_565
O17 Ti5 Ti5 128.11(7) . 8_565
O14 Ti5 Ti5 35.38(6) . 8_565
O16 Ti5 Ti5 88.93(6) . 8_565
O3 Ti5 Ti5 42.19(6) . 8_565
Ti9 Ti5 Ti5 114.514(17) . 8_565
O15 Ti5 Ti6 131.66(9) . .
O12 Ti5 Ti6 130.10(7) . .
O17 Ti5 Ti6 84.76(7) . .
O14 Ti5 Ti6 74.53(9) . .
O16 Ti5 Ti6 33.31(6) . .
O3 Ti5 Ti6 41.75(8) . .
Ti9 Ti5 Ti6 55.714(18) . .
Ti5 Ti5 Ti6 60.269(12) 8_565 .
O18 Ti6 O16 97.75(10) . .
O18 Ti6 O16 97.75(10) . 8_565
O16 Ti6 O16 111.38(13) . 8_565
O18 Ti6 O19 100.25(11) . .
O16 Ti6 O19 79.25(10) . .
O16 Ti6 O19 157.62(10) 8_565 .
O18 Ti6 O19 100.25(11) . 8_565
O16 Ti6 O19 157.62(10) . 8_565
O16 Ti6 O19 79.25(10) 8_565 8_565
O19 Ti6 O19 84.54(15) . 8_565
O18 Ti6 O3 170.27(15) . .
O16 Ti6 O3 76.97(8) . .
O16 Ti6 O3 76.97(8) 8_565 .
O19 Ti6 O3 86.91(9) . .
O19 Ti6 O3 86.90(9) 8_565 .
O18 Ti6 Ti9 100.77(2) . .
O16 Ti6 Ti9 40.09(7) . .
O16 Ti6 Ti9 147.76(7) 8_565 .
O19 Ti6 Ti9 39.18(7) . .
O19 Ti6 Ti9 122.45(8) 8_565 .
O3 Ti6 Ti9 80.57(2) . .
O18 Ti6 Ti9 100.77(2) . 8_565
O16 Ti6 Ti9 147.76(7) . 8_565
O16 Ti6 Ti9 40.09(7) 8_565 8_565
O19 Ti6 Ti9 122.45(8) . 8_565
O19 Ti6 Ti9 39.18(7) 8_565 8_565
O3 Ti6 Ti9 80.57(2) . 8_565
Ti9 Ti6 Ti9 154.35(4) . 8_565
O18 Ti6 Ti5 131.40(9) . .
O16 Ti6 Ti5 36.21(7) . .
O16 Ti6 Ti5 90.71(7) 8_565 .
O19 Ti6 Ti5 87.30(7) . .
O19 Ti6 Ti5 128.33(7) 8_565 .
O3 Ti6 Ti5 41.68(5) . .
Ti9 Ti6 Ti5 57.337(18) . .
Ti9 Ti6 Ti5 115.30(3) 8_565 .
O18 Ti6 Ti5 131.40(9) . 8_565
O16 Ti6 Ti5 90.71(7) . 8_565
O16 Ti6 Ti5 36.21(7) 8_565 8_565
O19 Ti6 Ti5 128.33(7) . 8_565
O19 Ti6 Ti5 87.30(7) 8_565 8_565
O3 Ti6 Ti5 41.68(5) . 8_565
Ti9 Ti6 Ti5 115.30(3) . 8_565
Ti9 Ti6 Ti5 57.338(18) 8_565 8_565
Ti5 Ti6 Ti5 59.46(2) . 8_565
O21 Ti7 O20 101.35(16) . .
O21 Ti7 O19 99.20(12) . .
O20 Ti7 O19 90.99(13) . .
O21 Ti7 O22 96.76(13) . .
O20 Ti7 O22 98.92(15) . .
O19 Ti7 O22 159.17(12) . .
O21 Ti7 O23 96.21(14) . .
O20 Ti7 O23 159.88(13) . .
O19 Ti7 O23 76.47(10) . .
O22 Ti7 O23 88.60(13) . .
O21 Ti7 O1 167.44(14) . 8_565
O20 Ti7 O1 89.04(13) . 8_565
O19 Ti7 O1 87.55(9) . 8_565
O22 Ti7 O1 74.43(10) . 8_565
O23 Ti7 O1 74.95(10) . 8_565
O21 Ti7 Ti9 99.28(10) . .
O20 Ti7 Ti9 127.11(11) . .
O19 Ti7 Ti9 37.63(8) . .
O22 Ti7 Ti9 126.17(11) . .
O23 Ti7 Ti9 38.85(7) . .
O1 Ti7 Ti9 79.58(6) 8_565 .
O21 Ti7 Ti8 131.46(10) . .
O20 Ti7 Ti8 86.18(11) . .
O19 Ti7 Ti8 128.83(7) . .
O22 Ti7 Ti8 35.06(8) . .
O23 Ti7 Ti8 89.54(8) . .
O1 Ti7 Ti8 41.37(6) 8_565 .
Ti9 Ti7 Ti8 114.02(3) . .
O21 Ti7 Ti10 127.99(12) . .
O20 Ti7 Ti10 130.50(11) . .
O19 Ti7 Ti10 85.38(8) . .
O22 Ti7 Ti10 74.24(10) . .
O23 Ti7 Ti10 34.25(7) . .
O1 Ti7 Ti10 41.54(6) 8_565 .
Ti9 Ti7 Ti10 55.57(2) . .
Ti8 Ti7 Ti10 59.89(2) . .
O25 Ti8 O24 101.13(15) . .
O25 Ti8 O9 98.07(12) . .
O24 Ti8 O9 91.21(13) . .
O25 Ti8 O22 98.58(12) . .
O24 Ti8 O22 98.22(15) . .
O9 Ti8 O22 158.88(11) . .
O25 Ti8 O4 96.78(13) . 8_565
O24 Ti8 O4 159.59(13) . 8_565
O9 Ti8 O4 76.56(11) . 8_565
O22 Ti8 O4 88.64(13) . 8_565
O25 Ti8 O1 168.98(12) . 8_565
O24 Ti8 O1 88.40(12) . 8_565
O9 Ti8 O1 87.12(9) . 8_565
O22 Ti8 O1 74.36(10) . 8_565
O4 Ti8 O1 74.89(9) 8_565 8_565
O25 Ti8 Ti2 98.17(11) . 8_565
O24 Ti8 Ti2 127.48(11) . 8_565
O9 Ti8 Ti2 37.66(8) . 8_565
O22 Ti8 Ti2 126.40(10) . 8_565
O4 Ti8 Ti2 38.94(8) 8_565 8_565
O1 Ti8 Ti2 79.99(6) 8_565 8_565
O25 Ti8 Ti10 128.75(11) . .
O24 Ti8 Ti10 130.04(11) . .
O9 Ti8 Ti10 85.01(8) . .
O22 Ti8 Ti10 74.43(9) . .
O4 Ti8 Ti10 33.99(7) 8_565 .
O1 Ti8 Ti10 41.70(6) 8_565 .
Ti2 Ti8 Ti10 55.67(2) 8_565 .
O25 Ti8 Ti7 133.24(10) . .
O24 Ti8 Ti7 85.34(11) . .
O9 Ti8 Ti7 128.30(7) . .
O22 Ti8 Ti7 35.07(8) . .
O4 Ti8 Ti7 89.52(8) 8_565 .
O1 Ti8 Ti7 41.29(6) 8_565 .
Ti2 Ti8 Ti7 114.37(3) 8_565 .
Ti10 Ti8 Ti7 60.12(2) . .
O17 Ti9 O19 106.21(10) . .
O17 Ti9 O23 80.85(11) . .
O19 Ti9 O23 81.88(12) . .
O17 Ti9 O16 81.83(10) . .
O19 Ti9 O16 80.64(10) . .
O23 Ti9 O16 150.83(10) . .
O17 Ti9 O26 164.66(13) . .
O19 Ti9 O26 88.96(12) . .
O23 Ti9 O26 99.48(11) . .
O16 Ti9 O26 103.36(11) . .
O17 Ti9 O27 85.77(11) . .
O19 Ti9 O27 164.25(11) . .
O23 Ti9 O27 110.63(12) . .
O16 Ti9 O27 91.25(11) . .
O26 Ti9 O27 79.75(13) . .
O17 Ti9 Ti10 40.16(7) . .
O19 Ti9 Ti10 96.20(7) . .
O23 Ti9 Ti10 40.71(8) . .
O16 Ti9 Ti10 118.88(7) . .
O26 Ti9 Ti10 137.73(9) . .
O27 Ti9 Ti10 99.54(9) . .
O17 Ti9 Ti6 95.99(7) . .
O19 Ti9 Ti6 40.64(7) . .
O23 Ti9 Ti6 119.40(9) . .
O16 Ti9 Ti6 40.03(7) . .
O26 Ti9 Ti6 97.12(10) . .
O27 Ti9 Ti6 129.60(9) . .
Ti10 Ti9 Ti6 113.84(3) . .
O17 Ti9 Ti5 38.78(7) . .
O19 Ti9 Ti5 96.96(7) . .
O23 Ti9 Ti5 117.09(8) . .
O16 Ti9 Ti5 43.13(7) . .
O26 Ti9 Ti5 143.41(8) . .
O27 Ti9 Ti5 85.95(9) . .
Ti10 Ti9 Ti5 77.65(2) . .
Ti6 Ti9 Ti5 66.95(2) . .
O17 Ti9 Ti7 95.99(7) . .
O19 Ti9 Ti7 38.44(7) . .
O23 Ti9 Ti7 43.45(9) . .
O16 Ti9 Ti7 116.08(7) . .
O26 Ti9 Ti7 94.59(9) . .
O27 Ti9 Ti7 152.62(9) . .
Ti10 Ti9 Ti7 66.79(2) . .
Ti6 Ti9 Ti7 77.51(3) . .
Ti5 Ti9 Ti7 112.33(2) . .
O28 Ti10 O17 101.33(12) . .
O28 Ti10 O13 102.28(13) . .
O17 Ti10 O13 83.96(10) . .
O28 Ti10 O4 97.17(13) . 8_565
O17 Ti10 O4 157.30(11) . 8_565
O13 Ti10 O4 79.32(11) . 8_565
O28 Ti10 O23 94.79(14) . .
O17 Ti10 O23 78.61(10) . .
O13 Ti10 O23 157.67(10) . .
O4 Ti10 O23 112.97(12) 8_565 .
O28 Ti10 O1 167.45(13) . 8_565
O17 Ti10 O1 87.05(9) . 8_565
O13 Ti10 O1 87.77(9) . 8_565
O4 Ti10 O1 77.12(10) 8_565 8_565
O23 Ti10 O1 77.57(10) . 8_565
O28 Ti10 Ti9 99.54(10) . .
O17 Ti10 Ti9 38.88(7) . .
O13 Ti10 Ti9 121.83(7) . .
O4 Ti10 Ti9 148.92(9) 8_565 .
O23 Ti10 Ti9 39.74(7) . .
O1 Ti10 Ti9 81.05(6) 8_565 .
O28 Ti10 Ti2 101.43(11) . 8_565
O17 Ti10 Ti2 122.23(8) . 8_565
O13 Ti10 Ti2 39.46(7) . 8_565
O4 Ti10 Ti2 39.90(8) 8_565 8_565
O23 Ti10 Ti2 149.58(9) . 8_565
O1 Ti10 Ti2 81.48(6) 8_565 8_565
Ti9 Ti10 Ti2 154.87(3) . 8_565
O28 Ti10 Ti8 130.40(10) . .
O17 Ti10 Ti8 128.16(7) . .
O13 Ti10 Ti8 87.61(7) . .
O4 Ti10 Ti8 36.48(8) 8_565 .
O23 Ti10 Ti8 92.24(9) . .
O1 Ti10 Ti8 41.48(6) 8_565 .
Ti9 Ti10 Ti8 116.14(3) . .
Ti2 Ti10 Ti8 57.72(2) 8_565 .
O28 Ti10 Ti7 129.08(11) . .
O17 Ti10 Ti7 86.92(7) . .
O13 Ti10 Ti7 128.62(7) . .
O4 Ti10 Ti7 91.58(9) 8_565 .
O23 Ti10 Ti7 37.22(8) . .
O1 Ti10 Ti7 41.23(6) 8_565 .
Ti9 Ti10 Ti7 57.65(2) . .
Ti2 Ti10 Ti7 116.23(3) 8_565 .
Ti8 Ti10 Ti7 59.99(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.504(12) .
C1B C2B 1.480(19) .
C2A O5A 1.265(7) .
C2A C3A 1.405(8) .
C2B C3B 1.34(4) .
C2B O5B 1.40(3) .
C3A C4A 1.361(9) .
C3B C4B 1.36(3) .
C4A O6A 1.284(7) .
C4A C5A 1.495(8) .
C4B O6B 1.28(3) .
C4B C5B 1.54(3) .
C6 O8 1.397(8) .
C6 C7 1.477(8) 8_565
C6 C7 1.477(7) .
C8 C9 1.443(10) .
C8 O10 1.447(5) .
C8 C10 1.453(10) .
C11A O11 1.409(5) .
C11A C12A 1.510(8) .
C11A C13A 1.536(8) .
C11B O11 1.429(10) .
C11B C13B 1.461(10) .
C11B C12B 1.464(10) .
C14 C16 1.401(9) .
C14 O14 1.4209(10) .
C14 C15 1.500(8) .
C15 C14 1.500(8) 8_565
C17A O15 1.478(6) .
C17A C18A 1.490(8) .
C17A C19A 1.510(8) .
C17B O15 1.37(2) .
C17B C19B 1.462(10) .
C17B C18B 1.477(10) .
C20 C22 1.345(8) .
C20 O18 1.401(6) .
C20 C21 1.512(8) .
C23A O21 1.312(7) .
C23A C24A 1.466(13) .
C23A C25A 1.527(11) .
C23B O21 1.482(14) .
C23B C25B 1.489(19) .
C23B C24B 1.55(2) .
C26A O22 1.478(6) .
C26A C28A 1.497(11) .
C26A C27A 1.518(10) .
C26B C27B 1.46(2) .
C26B O22 1.509(16) .
C26B C28B 1.53(2) .
C29A O25 1.389(8) .
C29A C31A 1.512(13) .
C29A C30A 1.533(14) .
C29B O25 1.392(11) .
C29B C31B 1.469(9) .
C29B C30B 1.50(3) .
C32A C33A 1.496(8) .
C32B C33B 1.50(4) .
C33A O27 1.289(5) .
C33A C34A 1.387(8) .
C33B O27 1.34(2) .
C33B C34B 1.36(4) .
C34A C35A 1.392(9) .
C34B C35B 1.39(4) .
C35A O26 1.291(8) .
C35A C36A 1.511(9) .
C35B O26 1.29(4) .
C35B C36B 1.45(4) .
C37 O28 1.369(6) .
C37 C38 1.476(8) .
C37 C39 1.511(8) .
O1 Ti1 1.824(2) .
O1 Ti7 2.195(2) 8_565
O1 Ti8 2.199(2) 8_565
O1 Ti10 2.209(2) 8_565
O2 Ti1 1.842(3) .
O2 Ti4 2.180(2) .
O2 Ti4 2.180(2) 8_565
O2 Ti3 2.199(3) .
O3 Ti1 1.806(3) .
O3 Ti5 2.218(2) .
O3 Ti5 2.218(2) 8_565
O3 Ti6 2.222(3) .
O4 Ti2 1.929(3) .
O4 Ti10 1.955(3) 8_565
O4 Ti8 2.079(3) 8_565
O5A Ti2 2.081(5) .
O5A O6A 2.620(7) .
O5B Ti2 1.86(2) .
O5B O6B 2.61(2) .
O6A Ti2 1.981(4) .
O6B Ti2 2.147(17) .
O7 Ti2 1.935(3) .
O7 Ti3 1.958(3) .
O7 Ti4 2.065(2) 8_565
O8 Ti3 1.766(4) .
O9 Ti2 1.910(3) 8_565
O9 Ti8 1.950(3) .
O9 Ti3 1.961(3) .
O10 Ti4 2.0169(19) 8_565
O10 Ti4 2.0170(19) .
O11 Ti4 1.777(2) .
O12 Ti5 1.803(2) .
O12 Ti4 1.841(2) .
O13 Ti2 1.914(2) 8_565
O13 Ti4 1.946(3) .
O13 Ti10 1.954(3) .
O14 C14 1.4209(10) 8_565
O14 Ti5 2.0161(17) 8_565
O14 Ti5 2.0161(17) .
O15 Ti5 1.797(2) .
O16 Ti6 1.943(2) .
O16 Ti9 1.945(2) .
O16 Ti5 2.090(2) .
O17 Ti9 1.896(3) .
O17 Ti10 1.948(2) .
O17 Ti5 1.956(2) .
O18 C20 1.401(6) 8_565
O18 Ti6 1.773(3) .
O19 Ti9 1.910(3) .
O19 Ti7 1.945(2) .
O19 Ti6 1.969(2) .
O20 Ti7 1.8267(12) .
O20 Ti7 1.8268(12) 8_565
O21 Ti7 1.780(3) .
O22 Ti8 2.015(3) .
O22 Ti7 2.016(3) .
O23 Ti9 1.922(3) .
O23 Ti10 1.961(3) .
O23 Ti7 2.108(3) .
O24 Ti8 1.8274(12) .
O24 Ti8 1.8274(12) 8_565
O25 Ti8 1.783(3) .
O26 Ti9 2.040(3) .
O26 O27 2.617(5) .
O27 Ti9 2.042(3) .
O28 Ti10 1.779(3) .
Ti1 O1 1.824(2) 8_565
Ti2 O9 1.909(3) 8_565
Ti2 O13 1.914(2) 8_565
Ti2 Ti10 2.9655(10) 8_565
Ti2 Ti3 2.9728(7) .
Ti2 Ti4 3.0250(9) 8_565
Ti2 Ti8 3.0361(10) 8_565
Ti3 O7 1.958(3) 8_565
Ti3 O9 1.961(3) 8_565
Ti3 Ti2 2.9729(7) 8_565
Ti3 Ti4 3.2924(10) 8_565
Ti3 Ti4 3.2924(10) .
Ti4 O7 2.065(2) 8_565
Ti4 Ti2 3.0250(9) 8_565
Ti4 Ti4 3.2870(13) 8_565
Ti5 Ti9 3.0324(9) .
Ti5 Ti5 3.2875(11) 8_565
Ti5 Ti6 3.3145(9) .
Ti6 O16 1.943(2) 8_565
Ti6 O19 1.969(2) 8_565
Ti6 Ti9 2.9762(7) .
Ti6 Ti9 2.9762(7) 8_565
Ti6 Ti5 3.3145(9) 8_565
Ti7 O1 2.195(2) 8_565
Ti7 Ti9 3.0369(10) .
Ti7 Ti8 3.2994(9) .
Ti7 Ti10 3.3038(10) .
Ti8 O4 2.079(3) 8_565
Ti8 O1 2.199(2) 8_565
Ti8 Ti2 3.0361(10) 8_565
Ti8 Ti10 3.2963(10) .
Ti9 Ti10 2.9650(9) .
Ti10 O4 1.955(3) 8_565
Ti10 O1 2.209(2) 8_565
Ti10 Ti2 2.9655(10) 8_565
