#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321132.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_4321132
loop_
_publ_author_name
'Michael Mehring'
'Gilles Guerrero'
'Françoise Dahan'
'P. Hubert Mutin'
'André Vioux'
_publ_contact_author
;
       Dr P.Hubert Mutin
       Chimie Moléculaire et Organisation du Solide
       UMR CNRS 5637
       Université de Montpellier II, cc 007
       34095 Montpellier Cedex 5
       France
;
_publ_contact_author_email       mutin@cri.univ-montp2.fr
_publ_contact_author_fax         '(33) 04671438532'
_publ_contact_author_phone       '(33) 0467143972'
_publ_section_title
;
 Syntheses, Characterizations, and Single-Crystal X-ray Structures of
 Soluble Titanium Alkoxide Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3325
_journal_page_last               3332
_journal_paper_doi               10.1021/ic000002k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C40 H92 O20 P4 Ti4'
_chemical_formula_weight         1208.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.677(16)
_cell_angle_beta                 92.369(16)
_cell_angle_gamma                92.074(15)
_cell_formula_units_Z            4
_cell_length_a                   14.1115(17)
_cell_length_b                   19.819(2)
_cell_length_c                   21.784(3)
_cell_measurement_temperature    160(2)
_cell_volume                     6076.2(13)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.87, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49368
_diffrn_reflns_theta_full        24.16
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         18120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0172P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                11689
_reflns_number_total             18120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000002k_2.cif
_cod_data_source_block           (5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6076.1(14)
_cod_database_code               4321132
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1A Ti 0.87566(3) 0.53824(2) 0.347597(19) 0.01657(10) Uani 1 d . . .
Ti2A Ti 0.83416(3) 0.35688(2) 0.248887(19) 0.01449(10) Uani 1 d . . .
Ti3A Ti 0.79120(3) 0.49948(2) 0.11874(2) 0.01946(11) Uani 1 d . . .
Ti4A Ti 0.61346(3) 0.55461(2) 0.25781(2) 0.01865(11) Uani 1 d . . .
P1A P 0.95297(5) 0.46107(3) 0.21287(3) 0.01422(14) Uani 1 d . . .
P2A P 0.72813(5) 0.44118(3) 0.34979(3) 0.01583(14) Uani 1 d . . .
P3A P 0.78773(5) 0.61990(3) 0.23969(3) 0.01987(15) Uani 1 d . . .
P4A P 0.64422(5) 0.42679(3) 0.16949(3) 0.01804(15) Uani 1 d . . .
O1A O 0.90142(11) 0.46827(7) 0.27400(7) 0.0128(4) Uani 1 d . . .
O2A O 0.93491(11) 0.38583(7) 0.19416(7) 0.0162(4) Uani 1 d . . .
O3A O 0.91483(12) 0.50634(7) 0.16317(7) 0.0168(4) Uani 1 d . . .
O4A O 0.71115(12) 0.50575(7) 0.31574(7) 0.0181(4) Uani 1 d . . .
O5A O 0.82293(12) 0.45789(8) 0.38624(7) 0.0178(4) Uani 1 d . . .
O6A O 0.73596(12) 0.37895(8) 0.30667(7) 0.0179(4) Uani 1 d . . .
O7A O 0.87099(12) 0.60196(8) 0.28180(7) 0.0194(4) Uani 1 d . . .
O8A O 0.75079(12) 0.56160(7) 0.19447(7) 0.0176(4) Uani 1 d . . .
O9A O 0.69937(13) 0.63449(8) 0.27683(7) 0.0233(4) Uani 1 d . . .
O10A O 0.74764(12) 0.41232(8) 0.18749(7) 0.0179(4) Uani 1 d . . .
O11A O 0.65547(13) 0.47229(8) 0.11397(7) 0.0228(4) Uani 1 d . . .
O12A O 0.59152(12) 0.46259(8) 0.22091(7) 0.0199(4) Uani 1 d . . .
O13A O 0.99736(12) 0.53821(8) 0.37325(7) 0.0225(4) Uani 1 d . . .
O14A O 0.83690(13) 0.59971(8) 0.40189(7) 0.0258(4) Uani 1 d . . .
O15A O 0.91057(12) 0.32237(8) 0.30414(7) 0.0197(4) Uani 1 d . . .
O16A O 0.78851(12) 0.28002(8) 0.21142(7) 0.0223(4) Uani 1 d . . .
O17A O 0.83006(13) 0.43856(9) 0.06473(7) 0.0271(4) Uani 1 d . . .
O18A O 0.78834(13) 0.56974(9) 0.07066(8) 0.0299(5) Uani 1 d . . .
O19A O 0.53387(13) 0.56049(8) 0.31934(8) 0.0249(4) Uani 1 d . . .
O20A O 0.54216(13) 0.59058(9) 0.20047(8) 0.0276(4) Uani 1 d . . .
C1A C 1.07900(17) 0.47774(11) 0.22243(11) 0.0162(5) Uani 1 d . . .
C2A C 1.11902(19) 0.43829(12) 0.27506(11) 0.0242(6) Uani 1 d . . .
H2A1 H 1.1053 0.3899 0.2664 0.027 Uiso 1 calc R . .
H2A2 H 1.0897 0.4526 0.3133 0.027 Uiso 1 calc R . .
H2A3 H 1.1878 0.4469 0.2795 0.027 Uiso 1 calc R . .
C3A C 1.09914(19) 0.55395(12) 0.23488(12) 0.0236(6) Uani 1 d . . .
H3A1 H 1.0725 0.5785 0.2006 0.026 Uiso 1 calc R . .
H3A2 H 1.1679 0.5632 0.2389 0.026 Uiso 1 calc R . .
H3A3 H 1.0699 0.5687 0.2730 0.026 Uiso 1 calc R . .
C4A C 1.12780(19) 0.45697(13) 0.16309(11) 0.0242(6) Uani 1 d . . .
H4A1 H 1.1129 0.4091 0.1524 0.027 Uiso 1 calc R . .
H4A2 H 1.1966 0.4642 0.1694 0.027 Uiso 1 calc R . .
H4A3 H 1.1050 0.4844 0.1296 0.027 Uiso 1 calc R . .
C5A C 0.6366(2) 0.42025(13) 0.40282(11) 0.0251(6) Uani 1 d . . .
C6A C 0.6712(2) 0.36138(14) 0.43964(13) 0.0341(7) Uani 1 d . . .
H6A1 H 0.6806 0.3223 0.4115 0.038 Uiso 1 calc R . .
H6A2 H 0.6238 0.3493 0.4693 0.038 Uiso 1 calc R . .
H6A3 H 0.7314 0.3748 0.4617 0.038 Uiso 1 calc R . .
C7A C 0.6213(2) 0.48272(14) 0.44532(13) 0.0346(7) Uani 1 d . . .
H7A1 H 0.6000 0.5198 0.4206 0.038 Uiso 1 calc R . .
H7A2 H 0.6812 0.4965 0.4676 0.038 Uiso 1 calc R . .
H7A3 H 0.5731 0.4717 0.4748 0.038 Uiso 1 calc R . .
C8A C 0.5431(2) 0.39948(14) 0.36806(13) 0.0339(7) Uani 1 d . . .
H8A1 H 0.5523 0.3595 0.3411 0.037 Uiso 1 calc R . .
H8A2 H 0.5224 0.4367 0.3433 0.037 Uiso 1 calc R . .
H8A3 H 0.4948 0.3889 0.3975 0.037 Uiso 1 calc R . .
C9A C 0.8249(2) 0.69531(13) 0.20269(13) 0.0313(7) Uani 1 d . . .
C10A C 0.7459(2) 0.71515(15) 0.15610(14) 0.0411(8) Uani 1 d . . .
H10A H 0.7318 0.6775 0.1259 0.045 Uiso 1 calc R . .
H10B H 0.7674 0.7551 0.1349 0.045 Uiso 1 calc R . .
H10C H 0.6885 0.7254 0.1780 0.045 Uiso 1 calc R . .
C11A C 0.9142(2) 0.68222(14) 0.16774(14) 0.0376(8) Uani 1 d . . .
H11A H 0.9004 0.6465 0.1357 0.041 Uiso 1 calc R . .
H11B H 0.9643 0.6681 0.1963 0.041 Uiso 1 calc R . .
H11C H 0.9353 0.7237 0.1488 0.041 Uiso 1 calc R . .
C12A C 0.8460(2) 0.75143(13) 0.25188(14) 0.0389(8) Uani 1 d . . .
H12A H 0.7884 0.7602 0.2741 0.043 Uiso 1 calc R . .
H12B H 0.8674 0.7926 0.2325 0.043 Uiso 1 calc R . .
H12C H 0.8959 0.7376 0.2808 0.043 Uiso 1 calc R . .
C13A C 0.57259(19) 0.35212(12) 0.14475(11) 0.0238(6) Uani 1 d . . .
C14A C 0.5540(2) 0.30939(13) 0.19930(12) 0.0293(7) Uani 1 d . . .
H14A H 0.6144 0.2941 0.2165 0.032 Uiso 1 calc R . .
H14B H 0.5130 0.2701 0.1859 0.032 Uiso 1 calc R . .
H14C H 0.5228 0.3364 0.2308 0.032 Uiso 1 calc R . .
C15A C 0.6252(2) 0.30953(13) 0.09697(12) 0.0320(7) Uani 1 d . . .
H15A H 0.6872 0.2980 0.1147 0.035 Uiso 1 calc R . .
H15B H 0.6343 0.3355 0.0604 0.035 Uiso 1 calc R . .
H15C H 0.5877 0.2679 0.0855 0.035 Uiso 1 calc R . .
C16A C 0.4788(2) 0.37543(15) 0.11769(14) 0.0406(8) Uani 1 d . . .
H16A H 0.4909 0.4029 0.0824 0.045 Uiso 1 calc R . .
H16B H 0.4471 0.4025 0.1490 0.045 Uiso 1 calc R . .
H16C H 0.4381 0.3359 0.1043 0.045 Uiso 1 calc R . .
C17A C 1.0535(2) 0.56391(13) 0.42666(11) 0.0248(6) Uani 1 d . . .
H17A H 1.0098 0.5807 0.4585 0.027 Uiso 1 calc R . .
C18A C 1.1081(2) 0.50775(14) 0.45212(13) 0.0353(7) Uani 1 d . . .
H18A H 1.0639 0.4714 0.4630 0.039 Uiso 1 calc R . .
H18B H 1.1455 0.5246 0.4889 0.039 Uiso 1 calc R . .
H18C H 1.1507 0.4904 0.4212 0.039 Uiso 1 calc R . .
C19A C 1.1161(2) 0.62181(14) 0.40911(13) 0.0386(8) Uani 1 d . . .
H19A H 1.0768 0.6573 0.3930 0.042 Uiso 1 calc R . .
H19B H 1.1587 0.6062 0.3775 0.042 Uiso 1 calc R . .
H19C H 1.1537 0.6399 0.4454 0.042 Uiso 1 calc R . .
C20A C 0.8041(2) 0.66565(16) 0.41325(15) 0.0471(9) Uani 1 d . . .
H20A H 0.7904 0.6867 0.3731 0.052 Uiso 1 calc R . .
C21A C 0.7145(2) 0.66166(16) 0.44839(16) 0.0512(9) Uani 1 d . . .
H21A H 0.6660 0.6340 0.4243 0.056 Uiso 1 calc R . .
H21B H 0.6916 0.7073 0.4560 0.056 Uiso 1 calc R . .
H21C H 0.7277 0.6411 0.4877 0.056 Uiso 1 calc R . .
C22A C 0.8782(3) 0.70823(17) 0.44993(16) 0.0581(10) Uani 1 d . . .
H22A H 0.9363 0.7111 0.4269 0.064 Uiso 1 calc R . .
H22B H 0.8917 0.6877 0.4893 0.064 Uiso 1 calc R . .
H22C H 0.8549 0.7537 0.4576 0.064 Uiso 1 calc R . .
C23A C 0.9695(2) 0.30330(15) 0.35452(13) 0.0402(8) Uani 1 d . . .
H23A H 1.0295 0.3319 0.3568 0.044 Uiso 1 calc R . .
C24A C 0.9930(2) 0.22976(14) 0.34496(13) 0.0408(8) Uani 1 d . . .
H24A H 1.0262 0.2235 0.3066 0.045 Uiso 1 calc R . .
H24B H 0.9342 0.2017 0.3426 0.045 Uiso 1 calc R . .
H24C H 1.0338 0.2165 0.3795 0.045 Uiso 1 calc R . .
C25A C 0.9191(2) 0.31314(15) 0.41316(13) 0.0432(8) Uani 1 d . . .
H25A H 0.9036 0.3607 0.4191 0.048 Uiso 1 calc R . .
H25B H 0.9602 0.3002 0.4477 0.048 Uiso 1 calc R . .
H25C H 0.8605 0.2849 0.4111 0.048 Uiso 1 calc R . .
C26A C 0.8014(2) 0.20981(12) 0.22027(12) 0.0272(6) Uani 1 d . . .
H26A H 0.8702 0.2031 0.2302 0.030 Uiso 1 calc R . .
C27A C 0.7440(2) 0.18727(15) 0.27423(15) 0.0470(9) Uani 1 d . . .
H27A H 0.7650 0.2141 0.3116 0.052 Uiso 1 calc R . .
H27B H 0.7537 0.1393 0.2804 0.052 Uiso 1 calc R . .
H27C H 0.6764 0.1940 0.2652 0.052 Uiso 1 calc R . .
C28A C 0.7733(2) 0.17087(14) 0.16078(14) 0.0438(8) Uani 1 d . . .
H28A H 0.8124 0.1870 0.1279 0.048 Uiso 1 calc R . .
H28B H 0.7062 0.1776 0.1502 0.048 Uiso 1 calc R . .
H28C H 0.7830 0.1227 0.1656 0.048 Uiso 1 calc R . .
C29A C 0.9002(3) 0.39556(15) 0.04016(14) 0.0444(8) Uani 1 d . . .
H29A H 0.9636 0.4097 0.0597 0.049 Uiso 1 calc R . .
C30A C 0.8781(3) 0.32345(16) 0.05388(15) 0.0511(9) Uani 1 d . . .
H30A H 0.8773 0.3193 0.0985 0.056 Uiso 1 calc R . .
H30B H 0.9266 0.2947 0.0370 0.056 Uiso 1 calc R . .
H30C H 0.8158 0.3092 0.0351 0.056 Uiso 1 calc R . .
C31A C 0.9036(3) 0.40279(17) -0.02794(15) 0.0556(10) Uani 1 d . . .
H31A H 0.9189 0.4500 -0.0362 0.061 Uiso 1 calc R . .
H31B H 0.8417 0.3891 -0.0476 0.061 Uiso 1 calc R . .
H31C H 0.9524 0.3740 -0.0445 0.061 Uiso 1 calc R . .
C32A C 0.7891(2) 0.57625(14) 0.00557(12) 0.0372(8) Uani 1 d . . .
H32A H 0.8471 0.5544 -0.0096 0.041 Uiso 1 calc R . .
C33A C 0.7982(3) 0.65114(15) -0.00616(14) 0.0499(9) Uani 1 d . . .
H33A H 0.8547 0.6711 0.0164 0.055 Uiso 1 calc R . .
H33B H 0.7418 0.6737 0.0078 0.055 Uiso 1 calc R . .
H33C H 0.8041 0.6570 -0.0503 0.055 Uiso 1 calc R . .
C34A C 0.7025(2) 0.53972(17) -0.02711(14) 0.0481(9) Uani 1 d . . .
H34A H 0.7005 0.4922 -0.0166 0.053 Uiso 1 calc R . .
H34B H 0.7070 0.5426 -0.0717 0.053 Uiso 1 calc R . .
H34C H 0.6446 0.5610 -0.0140 0.053 Uiso 1 calc R . .
C35A C 0.4436(2) 0.59034(15) 0.32773(13) 0.0355(7) Uani 1 d . . .
H35A H 0.4296 0.6211 0.2936 0.039 Uiso 1 calc R . .
C36A C 0.4483(3) 0.62994(16) 0.38822(14) 0.0513(9) Uani 1 d . . .
H36A H 0.4985 0.6654 0.3880 0.056 Uiso 1 calc R . .
H36B H 0.4623 0.5997 0.4215 0.056 Uiso 1 calc R . .
H36C H 0.3872 0.6506 0.3947 0.056 Uiso 1 calc R . .
C37A C 0.3667(2) 0.53296(17) 0.32692(16) 0.0533(9) Uani 1 d . . .
H37A H 0.3653 0.5075 0.2872 0.059 Uiso 1 calc R . .
H37B H 0.3046 0.5523 0.3330 0.059 Uiso 1 calc R . .
H37C H 0.3812 0.5026 0.3600 0.059 Uiso 1 calc R . .
C38A C 0.4803(2) 0.58300(15) 0.14761(14) 0.0408(8) Uani 1 d . . .
H38A H 0.4846 0.5363 0.1287 0.045 Uiso 1 calc R . .
C39A C 0.3792(3) 0.59408(19) 0.16464(16) 0.0589(10) Uani 1 d . . .
H39A H 0.3599 0.5606 0.1939 0.065 Uiso 1 calc R . .
H39B H 0.3373 0.5891 0.1276 0.065 Uiso 1 calc R . .
H39C H 0.3747 0.6396 0.1835 0.065 Uiso 1 calc R . .
C40A C 0.5111(3) 0.63326(18) 0.10264(16) 0.0619(10) Uani 1 d . . .
H40A H 0.5766 0.6253 0.0919 0.068 Uiso 1 calc R . .
H40B H 0.5074 0.6791 0.1211 0.068 Uiso 1 calc R . .
H40C H 0.4694 0.6284 0.0655 0.068 Uiso 1 calc R . .
Ti1B Ti 0.21336(3) 1.12488(2) 0.26890(2) 0.02086(11) Uani 1 d . . .
Ti2B Ti 0.25293(4) 0.95891(2) 0.37502(2) 0.03102(13) Uani 1 d . . .
Ti3B Ti 0.42685(4) 0.92619(2) 0.23021(2) 0.03219(13) Uani 1 d . . .
Ti4B Ti 0.16535(4) 0.95869(2) 0.14636(2) 0.02585(12) Uani 1 d . . .
P1B P 0.40180(6) 1.03903(4) 0.33465(3) 0.03047(18) Uani 1 d . . .
P2B P 0.09118(5) 1.01517(3) 0.28911(3) 0.02116(16) Uani 1 d . . .
P3B P 0.31436(5) 1.05626(3) 0.15683(3) 0.02422(17) Uani 1 d . . .
P4B P 0.25200(6) 0.85923(3) 0.23978(4) 0.03033(18) Uani 1 d . . .
O1B O 0.29912(13) 1.05880(9) 0.31993(8) 0.0276(4) Uani 1 d . . .
O2B O 0.38911(14) 0.98398(9) 0.38136(8) 0.0362(5) Uani 1 d . . .
O3B O 0.45151(14) 1.01139(9) 0.27773(9) 0.0344(5) Uani 1 d . . .
O4B O 0.13981(12) 1.01730(8) 0.22747(7) 0.0214(4) Uani 1 d . . .
O5B O 0.11220(12) 1.08745(8) 0.31751(7) 0.0221(4) Uani 1 d . . .
O6B O 0.12968(13) 0.96219(8) 0.33092(8) 0.0283(4) Uani 1 d . . .
O7B O 0.30863(13) 1.11098(8) 0.20781(8) 0.0250(4) Uani 1 d . . .
O8B O 0.33053(13) 0.98603(8) 0.18017(8) 0.0282(4) Uani 1 d . . .
O9B O 0.21861(13) 1.04584(8) 0.11950(8) 0.0273(4) Uani 1 d . . .
O10B O 0.29043(14) 0.90882(9) 0.29201(8) 0.0317(5) Uani 1 d . . .
O11B O 0.33855(14) 0.85101(9) 0.20036(9) 0.0355(5) Uani 1 d . . .
O12B O 0.16815(13) 0.88569(8) 0.20286(8) 0.0289(4) Uani 1 d . . .
O13B O 0.25874(13) 1.19667(8) 0.31534(8) 0.0270(4) Uani 1 d . . .
O14B O 0.13911(13) 1.16725(8) 0.21656(8) 0.0256(4) Uani 1 d . . .
O15B O 0.22104(15) 1.01329(10) 0.43630(9) 0.0402(5) Uani 1 d . . .
O16B O 0.24755(15) 0.88083(10) 0.41339(9) 0.0447(6) Uani 1 d . . .
O17B O 0.49628(15) 0.87969(10) 0.28100(10) 0.0422(5) Uani 1 d . . .
O18B O 0.50629(15) 0.92775(10) 0.16845(9) 0.0405(5) Uani 1 d . . .
O19B O 0.04354(14) 0.95830(9) 0.12167(8) 0.0341(5) Uani 1 d . . .
O20B O 0.20828(15) 0.90876(9) 0.08502(9) 0.0399(5) Uani 1 d . . .
C1B C 0.4774(2) 1.10722(15) 0.36859(14) 0.0398(8) Uani 1 d . . .
C2B C 0.4941(2) 1.15997(15) 0.31972(14) 0.0424(8) Uani 1 d . . .
H2B1 H 0.5265 1.1390 0.2852 0.047 Uiso 1 calc R . .
H2B2 H 0.5335 1.1980 0.3381 0.047 Uiso 1 calc R . .
H2B3 H 0.4330 1.1763 0.3049 0.047 Uiso 1 calc R . .
C3B C 0.4299(2) 1.14069(16) 0.42236(14) 0.0478(9) Uani 1 d . . .
H3B1 H 0.3695 1.1586 0.4080 0.053 Uiso 1 calc R . .
H3B2 H 0.4713 1.1778 0.4406 0.053 Uiso 1 calc R . .
H3B3 H 0.4181 1.1074 0.4533 0.053 Uiso 1 calc R . .
C4B C 0.5725(2) 1.08012(16) 0.39052(15) 0.0474(9) Uani 1 d . . .
H4B1 H 0.6025 1.0577 0.3557 0.052 Uiso 1 calc R . .
H4B2 H 0.5618 1.0476 0.4223 0.052 Uiso 1 calc R . .
H4B3 H 0.6140 1.1177 0.4076 0.052 Uiso 1 calc R . .
C5B C -0.0356(2) 0.99940(13) 0.28172(13) 0.0294(7) Uani 1 d . . .
C6B C -0.0589(2) 0.92540(13) 0.26313(14) 0.0363(7) Uani 1 d . . .
H6B1 H -0.0317 0.9142 0.2234 0.040 Uiso 1 calc R . .
H6B2 H -0.1279 0.9177 0.2597 0.040 Uiso 1 calc R . .
H6B3 H -0.0320 0.8967 0.2944 0.040 Uiso 1 calc R . .
C7B C -0.0773(2) 1.04459(13) 0.23272(13) 0.0323(7) Uani 1 d . . .
H7B1 H -0.0503 1.0333 0.1930 0.035 Uiso 1 calc R . .
H7B2 H -0.0618 1.0921 0.2447 0.035 Uiso 1 calc R . .
H7B3 H -0.1464 1.0372 0.2293 0.035 Uiso 1 calc R . .
C8B C -0.0776(2) 1.01726(14) 0.34398(13) 0.0383(8) Uani 1 d . . .
H8B1 H -0.0620 1.0648 0.3558 0.042 Uiso 1 calc R . .
H8B2 H -0.0509 0.9885 0.3752 0.042 Uiso 1 calc R . .
H8B3 H -0.1467 1.0099 0.3407 0.042 Uiso 1 calc R . .
C9B C 0.4067(2) 1.08689(13) 0.10736(13) 0.0336(7) Uani 1 d . . .
C10B C 0.3715(3) 1.15129(15) 0.07976(15) 0.0481(9) Uani 1 d . . .
H10D H 0.3585 1.1844 0.1129 0.053 Uiso 1 calc R . .
H10E H 0.3131 1.1407 0.0547 0.053 Uiso 1 calc R . .
H10F H 0.4201 1.1702 0.0540 0.053 Uiso 1 calc R . .
C11B C 0.4979(2) 1.10287(15) 0.14606(15) 0.0448(8) Uani 1 d . . .
H11D H 0.4869 1.1385 0.1773 0.049 Uiso 1 calc R . .
H11E H 0.5480 1.1182 0.1195 0.049 Uiso 1 calc R . .
H11F H 0.5176 1.0621 0.1662 0.049 Uiso 1 calc R . .
C12B C 0.4243(3) 1.03314(15) 0.05827(15) 0.0502(9) Uani 1 d . . .
H12D H 0.4461 0.9925 0.0776 0.055 Uiso 1 calc R . .
H12E H 0.4730 1.0499 0.0313 0.055 Uiso 1 calc R . .
H12F H 0.3654 1.0222 0.0339 0.055 Uiso 1 calc R . .
C13B C 0.2126(2) 0.77717(15) 0.26394(15) 0.0452(8) Uani 1 d . . .
C14B C 0.1953(2) 0.73124(14) 0.20647(14) 0.0450(8) Uani 1 d . . .
H14D H 0.2546 0.7274 0.1848 0.050 Uiso 1 calc R . .
H14E H 0.1471 0.7503 0.1794 0.050 Uiso 1 calc R . .
H14F H 0.1732 0.6864 0.2181 0.050 Uiso 1 calc R . .
C15B C 0.2905(2) 0.74860(16) 0.30545(15) 0.0486(9) Uani 1 d . . .
H15D H 0.3485 0.7443 0.2826 0.053 Uiso 1 calc R . .
H15E H 0.2693 0.7041 0.3185 0.053 Uiso 1 calc R . .
H15F H 0.3033 0.7792 0.3417 0.053 Uiso 1 calc R . .
C16B C 0.1223(2) 0.78391(16) 0.29921(15) 0.0480(9) Uani 1 d . . .
H16D H 0.0728 0.8024 0.2727 0.053 Uiso 1 calc R . .
H16E H 0.1351 0.8143 0.3356 0.053 Uiso 1 calc R . .
H16F H 0.1008 0.7393 0.3120 0.053 Uiso 1 calc R . .
C17B C 0.2488(2) 1.26808(13) 0.31338(12) 0.0321(7) Uani 1 d . . .
H17B H 0.1849 1.2764 0.2942 0.035 Uiso 1 calc R . .
C18B C 0.2534(3) 1.29860(15) 0.37797(14) 0.0487(9) Uani 1 d . . .
H18D H 0.2031 1.2778 0.4014 0.054 Uiso 1 calc R . .
H18E H 0.2447 1.3474 0.3770 0.054 Uiso 1 calc R . .
H18F H 0.3153 1.2905 0.3977 0.054 Uiso 1 calc R . .
C19B C 0.3225(2) 1.29763(16) 0.27444(15) 0.0504(9) Uani 1 d . . .
H19D H 0.3161 1.2762 0.2329 0.055 Uiso 1 calc R . .
H19E H 0.3856 1.2897 0.2925 0.055 Uiso 1 calc R . .
H19F H 0.3142 1.3464 0.2723 0.055 Uiso 1 calc R . .
C20B C 0.1221(2) 1.19086(12) 0.15660(12) 0.0278(7) Uani 1 d . . .
H20B H 0.1807 1.1847 0.1329 0.031 Uiso 1 calc R . .
C21B C 0.0435(2) 1.15156(14) 0.12418(14) 0.0419(8) Uani 1 d . . .
H21D H 0.0590 1.1037 0.1212 0.046 Uiso 1 calc R . .
H21E H 0.0336 1.1681 0.0828 0.046 Uiso 1 calc R . .
H21F H -0.0145 1.1567 0.1470 0.046 Uiso 1 calc R . .
C22B C 0.1044(3) 1.26498(14) 0.16244(14) 0.0471(9) Uani 1 d . . .
H22D H 0.1590 1.2888 0.1840 0.052 Uiso 1 calc R . .
H22E H 0.0473 1.2720 0.1858 0.052 Uiso 1 calc R . .
H22F H 0.0952 1.2825 0.1214 0.052 Uiso 1 calc R . .
C23B C 0.1975(3) 1.07295(17) 0.47362(14) 0.0480(9) Uani 1 d . . .
H23B H 0.2236 1.1146 0.4550 0.053 Uiso 1 calc R . .
C24B C 0.2413(3) 1.06759(18) 0.53768(15) 0.0562(10) Uani 1 d . . .
H24D H 0.3104 1.0654 0.5356 0.062 Uiso 1 calc R . .
H24E H 0.2161 1.0266 0.5556 0.062 Uiso 1 calc R . .
H24F H 0.2259 1.1073 0.5634 0.062 Uiso 1 calc R . .
C25B C 0.0917(3) 1.07674(17) 0.47764(16) 0.0552(10) Uani 1 d . . .
H25D H 0.0626 1.0802 0.4363 0.061 Uiso 1 calc R . .
H25E H 0.0770 1.1166 0.5033 0.061 Uiso 1 calc R . .
H25F H 0.0664 1.0359 0.4959 0.061 Uiso 1 calc R . .
C26B C 0.2279(2) 0.86230(16) 0.47403(15) 0.0461(9) Uani 1 d . . .
H26B H 0.2522 0.8998 0.5034 0.051 Uiso 1 calc R . .
C27B C 0.2788(3) 0.80017(16) 0.48884(15) 0.0522(9) Uani 1 d . . .
H27D H 0.3470 0.8081 0.4844 0.057 Uiso 1 calc R . .
H27E H 0.2556 0.7626 0.4607 0.057 Uiso 1 calc R . .
H27F H 0.2671 0.7889 0.5313 0.057 Uiso 1 calc R . .
C28B C 0.1221(3) 0.85463(17) 0.47933(15) 0.0534(9) Uani 1 d . . .
H28D H 0.0926 0.8968 0.4687 0.059 Uiso 1 calc R . .
H28E H 0.1078 0.8444 0.5216 0.059 Uiso 1 calc R . .
H28F H 0.0970 0.8177 0.4511 0.059 Uiso 1 calc R . .
C29B C 0.5579(2) 0.87528(17) 0.33485(15) 0.0482(9) Uani 1 d . . .
H29B H 0.5788 0.9218 0.3507 0.053 Uiso 1 calc R . .
C30B C 0.5044(3) 0.83937(17) 0.38458(16) 0.0568(10) Uani 1 d . . .
H30D H 0.4487 0.8649 0.3951 0.063 Uiso 1 calc R . .
H30E H 0.5464 0.8366 0.4213 0.063 Uiso 1 calc R . .
H30F H 0.4841 0.7937 0.3691 0.063 Uiso 1 calc R . .
C31B C 0.6426(3) 0.83677(17) 0.31829(16) 0.0565(10) Uani 1 d . . .
H31D H 0.6764 0.8600 0.2865 0.062 Uiso 1 calc R . .
H31E H 0.6222 0.7912 0.3026 0.062 Uiso 1 calc R . .
H31F H 0.6848 0.8338 0.3548 0.062 Uiso 1 calc R . .
C32B C 0.5896(2) 0.89100(16) 0.15446(15) 0.0467(9) Uani 1 d . . .
H32B H 0.6091 0.8643 0.1904 0.051 Uiso 1 calc R . .
C33B C 0.5666(3) 0.84322(17) 0.09809(15) 0.0557(10) Uani 1 d . . .
H33D H 0.5149 0.8113 0.1071 0.061 Uiso 1 calc R . .
H33E H 0.6230 0.8182 0.0880 0.061 Uiso 1 calc R . .
H33F H 0.5471 0.8696 0.0631 0.061 Uiso 1 calc R . .
C34B C 0.6684(3) 0.94006(17) 0.14079(17) 0.0584(10) Uani 1 d . . .
H34D H 0.6827 0.9707 0.1768 0.064 Uiso 1 calc R . .
H34E H 0.6490 0.9663 0.1057 0.064 Uiso 1 calc R . .
H34F H 0.7251 0.9152 0.1309 0.064 Uiso 1 calc R . .
C35B C -0.0096(2) 0.92414(14) 0.07010(13) 0.0391(8) Uani 1 d . . .
H35B H 0.0320 0.9195 0.0342 0.043 Uiso 1 calc R . .
C36B C -0.0415(3) 0.85569(15) 0.08862(15) 0.0510(9) Uani 1 d . . .
H36D H 0.0141 0.8289 0.0975 0.056 Uiso 1 calc R . .
H36E H -0.0807 0.8330 0.0551 0.056 Uiso 1 calc R . .
H36F H -0.0787 0.8602 0.1255 0.056 Uiso 1 calc R . .
C37B C -0.0921(2) 0.96907(17) 0.05390(15) 0.0503(9) Uani 1 d . . .
H37D H -0.0670 1.0130 0.0418 0.055 Uiso 1 calc R . .
H37E H -0.1310 0.9755 0.0898 0.055 Uiso 1 calc R . .
H37F H -0.1311 0.9474 0.0197 0.055 Uiso 1 calc R . .
C38B C 0.2794(3) 0.87389(16) 0.05160(14) 0.0467(9) Uani 1 d . . .
H38B H 0.3440 0.8914 0.0664 0.051 Uiso 1 calc R . .
C39B C 0.2645(3) 0.88599(18) -0.01667(15) 0.0583(10) Uani 1 d . . .
H39D H 0.2704 0.9346 -0.0230 0.064 Uiso 1 calc R . .
H39E H 0.2011 0.8687 -0.0310 0.064 Uiso 1 calc R . .
H39F H 0.3125 0.8625 -0.0398 0.064 Uiso 1 calc R . .
C40B C 0.2695(3) 0.79940(17) 0.06133(16) 0.0607(10) Uani 1 d . . .
H40D H 0.2789 0.7916 0.1052 0.067 Uiso 1 calc R . .
H40E H 0.3172 0.7756 0.0382 0.067 Uiso 1 calc R . .
H40F H 0.2059 0.7825 0.0470 0.067 Uiso 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O14A Ti1A O13A 98.31(8) . . ?
O14A Ti1A O7A 91.82(7) . . ?
O13A Ti1A O7A 105.35(8) . . ?
O14A Ti1A O5A 97.24(7) . . ?
O13A Ti1A O5A 101.62(7) . . ?
O7A Ti1A O5A 149.94(7) . . ?
O14A Ti1A O1A 170.51(8) . . ?
O13A Ti1A O1A 90.65(7) . . ?
O7A Ti1A O1A 82.77(6) . . ?
O5A Ti1A O1A 83.89(6) . . ?
O14A Ti1A O4A 90.96(7) . . ?
O13A Ti1A O4A 164.65(7) . . ?
O7A Ti1A O4A 86.44(7) . . ?
O5A Ti1A O4A 64.89(6) . . ?
O1A Ti1A O4A 80.96(6) . . ?
O15A Ti2A O16A 98.50(8) . . ?
O15A Ti2A O6A 95.01(7) . . ?
O16A Ti2A O6A 102.83(8) . . ?
O15A Ti2A O2A 96.08(7) . . ?
O16A Ti2A O2A 102.65(7) . . ?
O6A Ti2A O2A 150.29(7) . . ?
O15A Ti2A O10A 171.99(7) . . ?
O16A Ti2A O10A 89.51(7) . . ?
O6A Ti2A O10A 82.97(7) . . ?
O2A Ti2A O10A 82.22(7) . . ?
O15A Ti2A O1A 90.93(7) . . ?
O16A Ti2A O1A 165.91(6) . . ?
O6A Ti2A O1A 86.64(6) . . ?
O2A Ti2A O1A 65.73(6) . . ?
O10A Ti2A O1A 81.22(6) . . ?
O17A Ti3A O18A 98.44(8) . . ?
O17A Ti3A O3A 92.45(8) . . ?
O18A Ti3A O3A 106.01(8) . . ?
O17A Ti3A O11A 97.89(8) . . ?
O18A Ti3A O11A 99.37(8) . . ?
O3A Ti3A O11A 150.82(7) . . ?
O17A Ti3A O8A 170.78(7) . . ?
O18A Ti3A O8A 90.44(7) . . ?
O3A Ti3A O8A 82.64(7) . . ?
O11A Ti3A O8A 83.02(7) . . ?
O17A Ti3A O10A 91.08(7) . . ?
O18A Ti3A O10A 163.33(8) . . ?
O3A Ti3A O10A 87.10(6) . . ?
O11A Ti3A O10A 65.60(6) . . ?
O8A Ti3A O10A 80.91(6) . . ?
O20A Ti4A O19A 98.54(8) . . ?
O20A Ti4A O12A 92.84(8) . . ?
O19A Ti4A O12A 105.13(8) . . ?
O20A Ti4A O9A 96.99(8) . . ?
O19A Ti4A O9A 101.63(8) . . ?
O12A Ti4A O9A 149.73(7) . . ?
O20A Ti4A O4A 171.43(7) . . ?
O19A Ti4A O4A 89.68(7) . . ?
O12A Ti4A O4A 82.59(7) . . ?
O9A Ti4A O4A 83.66(7) . . ?
O20A Ti4A O8A 91.02(7) . . ?
O19A Ti4A O8A 164.72(7) . . ?
O12A Ti4A O8A 86.16(6) . . ?
O9A Ti4A O8A 65.18(6) . . ?
O4A Ti4A O8A 81.47(6) . . ?
O3A P1A O2A 111.41(9) . . ?
O3A P1A O1A 113.58(9) . . ?
O2A P1A O1A 102.41(8) . . ?
O3A P1A C1A 107.87(10) . . ?
O2A P1A C1A 108.54(10) . . ?
O1A P1A C1A 112.91(10) . . ?
O6A P2A O4A 113.11(9) . . ?
O6A P2A O5A 110.87(9) . . ?
O4A P2A O5A 103.00(9) . . ?
O6A P2A C5A 106.33(11) . . ?
O4A P2A C5A 114.05(11) . . ?
O5A P2A C5A 109.50(11) . . ?
O7A P3A O9A 111.07(9) . . ?
O7A P3A O8A 114.14(9) . . ?
O9A P3A O8A 102.21(10) . . ?
O7A P3A C9A 106.29(12) . . ?
O9A P3A C9A 109.23(11) . . ?
O8A P3A C9A 113.88(11) . . ?
O12A P4A O10A 113.79(9) . . ?
O12A P4A O11A 111.33(9) . . ?
O10A P4A O11A 102.34(9) . . ?
O12A P4A C13A 106.58(11) . . ?
O10A P4A C13A 113.89(11) . . ?
O11A P4A C13A 108.89(11) . . ?
P1A O1A Ti1A 142.59(9) . . ?
P1A O1A Ti2A 86.45(7) . . ?
Ti1A O1A Ti2A 130.66(7) . . ?
P1A O2A Ti2A 103.51(8) . . ?
P1A O3A Ti3A 128.20(10) . . ?
P2A O4A Ti4A 144.20(10) . . ?
P2A O4A Ti1A 85.57(8) . . ?
Ti4A O4A Ti1A 129.92(7) . . ?
P2A O5A Ti1A 104.15(8) . . ?
P2A O6A Ti2A 129.68(10) . . ?
P3A O7A Ti1A 129.70(10) . . ?
P3A O8A Ti3A 142.32(10) . . ?
P3A O8A Ti4A 86.12(7) . . ?
Ti3A O8A Ti4A 131.15(8) . . ?
P3A O9A Ti4A 104.13(9) . . ?
P4A O10A Ti2A 143.07(10) . . ?
P4A O10A Ti3A 86.27(7) . . ?
Ti2A O10A Ti3A 130.25(8) . . ?
P4A O11A Ti3A 103.63(9) . . ?
P4A O12A Ti4A 128.96(10) . . ?
C17A O13A Ti1A 136.47(15) . . ?
C20A O14A Ti1A 147.76(18) . . ?
C23A O15A Ti2A 171.30(16) . . ?
C26A O16A Ti2A 134.78(16) . . ?
C29A O17A Ti3A 152.60(19) . . ?
C32A O18A Ti3A 133.70(16) . . ?
C35A O19A Ti4A 134.94(16) . . ?
C38A O20A Ti4A 150.08(17) . . ?
C2A C1A C3A 110.7(2) . . ?
C2A C1A C4A 109.3(2) . . ?
C3A C1A C4A 107.41(19) . . ?
C2A C1A P1A 109.88(17) . . ?
C3A C1A P1A 109.43(17) . . ?
C4A C1A P1A 110.13(17) . . ?
C8A C5A C6A 109.7(2) . . ?
C8A C5A C7A 109.1(2) . . ?
C6A C5A C7A 111.1(2) . . ?
C8A C5A P2A 110.91(18) . . ?
C6A C5A P2A 107.34(19) . . ?
C7A C5A P2A 108.76(18) . . ?
C12A C9A C11A 109.4(3) . . ?
C12A C9A C10A 111.1(2) . . ?
C11A C9A C10A 108.4(2) . . ?
C12A C9A P3A 108.53(19) . . ?
C11A C9A P3A 109.69(18) . . ?
C10A C9A P3A 109.8(2) . . ?
C14A C13A C16A 109.5(2) . . ?
C14A C13A C15A 108.6(2) . . ?
C16A C13A C15A 111.3(2) . . ?
C14A C13A P4A 109.95(18) . . ?
C16A C13A P4A 107.63(18) . . ?
C15A C13A P4A 109.87(18) . . ?
O13A C17A C18A 108.9(2) . . ?
O13A C17A C19A 109.1(2) . . ?
C18A C17A C19A 112.8(3) . . ?
O14A C20A C22A 110.0(3) . . ?
O14A C20A C21A 109.5(3) . . ?
C22A C20A C21A 109.5(3) . . ?
O15A C23A C25A 109.8(3) . . ?
O15A C23A C24A 109.2(2) . . ?
C25A C23A C24A 109.6(2) . . ?
O16A C26A C28A 108.2(2) . . ?
O16A C26A C27A 109.8(2) . . ?
C28A C26A C27A 112.8(3) . . ?
O17A C29A C30A 110.4(3) . . ?
O17A C29A C31A 109.6(3) . . ?
C30A C29A C31A 110.3(3) . . ?
O18A C32A C33A 107.7(2) . . ?
O18A C32A C34A 111.3(2) . . ?
C33A C32A C34A 114.1(3) . . ?
O19A C35A C36A 108.4(2) . . ?
O19A C35A C37A 108.3(2) . . ?
C36A C35A C37A 110.9(3) . . ?
O20A C38A C40A 108.3(3) . . ?
O20A C38A C39A 110.4(2) . . ?
C40A C38A C39A 110.5(3) . . ?
O14B Ti1B O13B 98.77(8) . . ?
O14B Ti1B O7B 92.16(8) . . ?
O13B Ti1B O7B 104.28(8) . . ?
O14B Ti1B O5B 96.96(8) . . ?
O13B Ti1B O5B 103.39(8) . . ?
O7B Ti1B O5B 149.11(7) . . ?
O14B Ti1B O1B 169.58(8) . . ?
O13B Ti1B O1B 91.32(8) . . ?
O7B Ti1B O1B 82.79(7) . . ?
O5B Ti1B O1B 83.10(7) . . ?
O14B Ti1B O4B 88.54(7) . . ?
O13B Ti1B O4B 167.06(7) . . ?
O7B Ti1B O4B 85.98(7) . . ?
O5B Ti1B O4B 64.91(6) . . ?
O1B Ti1B O4B 82.04(6) . . ?
O14B Ti1B P2B 98.66(6) . . ?
O13B Ti1B P2B 134.19(6) . . ?
O7B Ti1B P2B 116.99(5) . . ?
O5B Ti1B P2B 32.44(5) . . ?
O1B Ti1B P2B 75.79(5) . . ?
O4B Ti1B P2B 33.27(4) . . ?
O15B Ti2B O16B 98.48(9) . . ?
O15B Ti2B O6B 93.97(9) . . ?
O16B Ti2B O6B 104.59(9) . . ?
O15B Ti2B O2B 95.86(9) . . ?
O16B Ti2B O2B 102.55(9) . . ?
O6B Ti2B O2B 149.36(8) . . ?
O15B Ti2B O10B 169.89(8) . . ?
O16B Ti2B O10B 91.58(9) . . ?
O6B Ti2B O10B 82.50(8) . . ?
O2B Ti2B O10B 82.79(8) . . ?
O15B Ti2B O1B 88.35(8) . . ?
O16B Ti2B O1B 166.55(9) . . ?
O6B Ti2B O1B 86.37(7) . . ?
O2B Ti2B O1B 65.04(7) . . ?
O10B Ti2B O1B 81.99(6) . . ?
O15B Ti2B P1B 97.64(7) . . ?
O16B Ti2B P1B 133.40(8) . . ?
O6B Ti2B P1B 117.52(6) . . ?
O2B Ti2B P1B 32.29(6) . . ?
O10B Ti2B P1B 75.86(6) . . ?
O1B Ti2B P1B 33.46(5) . . ?
O17B Ti3B O18B 98.01(10) . . ?
O17B Ti3B O3B 93.64(9) . . ?
O18B Ti3B O3B 105.68(9) . . ?
O17B Ti3B O11B 97.00(9) . . ?
O18B Ti3B O11B 100.41(9) . . ?
O3B Ti3B O11B 150.08(8) . . ?
O17B Ti3B O8B 171.51(8) . . ?
O18B Ti3B O8B 90.24(8) . . ?
O3B Ti3B O8B 82.11(8) . . ?
O11B Ti3B O8B 83.42(8) . . ?
O17B Ti3B O10B 90.30(8) . . ?
O18B Ti3B O10B 164.15(9) . . ?
O3B Ti3B O10B 87.12(7) . . ?
O11B Ti3B O10B 65.02(7) . . ?
O8B Ti3B O10B 82.17(7) . . ?
O17B Ti3B P4B 99.61(7) . . ?
O18B Ti3B P4B 131.05(8) . . ?
O3B Ti3B P4B 118.24(6) . . ?
O11B Ti3B P4B 32.29(6) . . ?
O8B Ti3B P4B 76.21(5) . . ?
O10B Ti3B P4B 33.48(5) . . ?
O20B Ti4B O19B 98.84(9) . . ?
O20B Ti4B O12B 93.64(8) . . ?
O19B Ti4B O12B 102.64(9) . . ?
O20B Ti4B O9B 95.67(8) . . ?
O19B Ti4B O9B 104.19(8) . . ?
O12B Ti4B O9B 149.81(8) . . ?
O20B Ti4B O4B 169.24(9) . . ?
O19B Ti4B O4B 91.83(8) . . ?
O12B Ti4B O4B 82.65(7) . . ?
O9B Ti4B O4B 82.92(7) . . ?
O20B Ti4B O8B 88.12(8) . . ?
O19B Ti4B O8B 167.49(7) . . ?
O12B Ti4B O8B 87.17(7) . . ?
O9B Ti4B O8B 64.55(7) . . ?
O4B Ti4B O8B 81.63(7) . . ?
O20B Ti4B P3B 97.78(7) . . ?
O19B Ti4B P3B 134.95(6) . . ?
O12B Ti4B P3B 117.71(6) . . ?
O9B Ti4B P3B 32.46(6) . . ?
O4B Ti4B P3B 75.30(5) . . ?
O8B Ti4B P3B 32.94(4) . . ?
O2B P1B O3B 110.85(11) . . ?
O2B P1B O1B 102.83(11) . . ?
O3B P1B O1B 112.93(11) . . ?
O2B P1B C1B 109.58(13) . . ?
O3B P1B C1B 106.57(13) . . ?
O1B P1B C1B 114.10(12) . . ?
O2B P1B Ti2B 43.08(8) . . ?
O3B P1B Ti2B 116.32(8) . . ?
O1B P1B Ti2B 61.10(7) . . ?
C1B P1B Ti2B 135.02(11) . . ?
O6B P2B O4B 113.52(10) . . ?
O6B P2B O5B 111.22(10) . . ?
O4B P2B O5B 102.53(9) . . ?
O6B P2B C5B 106.41(11) . . ?
O4B P2B C5B 114.04(12) . . ?
O5B P2B C5B 109.13(11) . . ?
O6B P2B Ti1B 116.50(8) . . ?
O4B P2B Ti1B 61.30(7) . . ?
O5B P2B Ti1B 42.73(6) . . ?
C5B P2B Ti1B 134.79(9) . . ?
O7B P3B O8B 113.84(10) . . ?
O7B P3B O9B 111.22(10) . . ?
O8B P3B O9B 102.51(10) . . ?
O7B P3B C9B 105.27(11) . . ?
O8B P3B C9B 114.03(12) . . ?
O9B P3B C9B 110.08(12) . . ?
O7B P3B Ti4B 116.41(7) . . ?
O8B P3B Ti4B 60.81(8) . . ?
O9B P3B Ti4B 43.33(6) . . ?
C9B P3B Ti4B 136.29(10) . . ?
O12B P4B O11B 111.50(11) . . ?
O12B P4B O10B 113.30(10) . . ?
O11B P4B O10B 102.40(11) . . ?
O12B P4B C13B 105.64(14) . . ?
O11B P4B C13B 109.09(13) . . ?
O10B P4B C13B 114.98(13) . . ?
O12B P4B Ti3B 116.91(7) . . ?
O11B P4B Ti3B 43.58(8) . . ?
O10B P4B Ti3B 60.24(8) . . ?
C13B P4B Ti3B 135.35(12) . . ?
P1B O1B Ti1B 144.24(11) . . ?
P1B O1B Ti2B 85.44(8) . . ?
Ti1B O1B Ti2B 129.80(9) . . ?
P1B O2B Ti2B 104.63(11) . . ?
P1B O3B Ti3B 128.98(11) . . ?
P2B O4B Ti4B 143.07(10) . . ?
P2B O4B Ti1B 85.43(7) . . ?
Ti4B O4B Ti1B 130.74(8) . . ?
P2B O5B Ti1B 104.83(9) . . ?
P2B O6B Ti2B 130.10(11) . . ?
P3B O7B Ti1B 130.44(11) . . ?
P3B O8B Ti3B 144.57(12) . . ?
P3B O8B Ti4B 86.25(9) . . ?
Ti3B O8B Ti4B 128.69(8) . . ?
P3B O9B Ti4B 104.21(9) . . ?
P4B O10B Ti2B 142.86(12) . . ?
P4B O10B Ti3B 86.28(8) . . ?
Ti2B O10B Ti3B 130.33(9) . . ?
P4B O11B Ti3B 104.13(10) . . ?
P4B O12B Ti4B 129.39(11) . . ?
C17B O13B Ti1B 134.63(17) . . ?
C20B O14B Ti1B 149.04(16) . . ?
C23B O15B Ti2B 163.31(19) . . ?
C26B O16B Ti2B 134.88(19) . . ?
C29B O17B Ti3B 151.6(2) . . ?
C32B O18B Ti3B 133.34(19) . . ?
C35B O19B Ti4B 132.44(18) . . ?
C38B O20B Ti4B 155.3(2) . . ?
C3B C1B C4B 109.7(3) . . ?
C3B C1B C2B 108.9(2) . . ?
C4B C1B C2B 109.7(3) . . ?
C3B C1B P1B 109.8(2) . . ?
C4B C1B P1B 109.9(2) . . ?
C2B C1B P1B 108.8(2) . . ?
C6B C5B C8B 109.8(2) . . ?
C6B C5B C7B 109.7(2) . . ?
C8B C5B C7B 109.5(2) . . ?
C6B C5B P2B 110.6(2) . . ?
C8B C5B P2B 108.2(2) . . ?
C7B C5B P2B 109.05(19) . . ?
C12B C9B C11B 109.4(3) . . ?
C12B C9B C10B 111.7(3) . . ?
C11B C9B C10B 109.8(2) . . ?
C12B C9B P3B 109.5(2) . . ?
C11B C9B P3B 109.3(2) . . ?
C10B C9B P3B 107.0(2) . . ?
C14B C13B C16B 111.1(3) . . ?
C14B C13B C15B 109.6(3) . . ?
C16B C13B C15B 109.6(3) . . ?
C14B C13B P4B 107.5(2) . . ?
C16B C13B P4B 109.6(2) . . ?
C15B C13B P4B 109.3(2) . . ?
O13B C17B C19B 109.8(2) . . ?
O13B C17B C18B 109.1(2) . . ?
C19B C17B C18B 112.8(3) . . ?
O14B C20B C21B 110.7(2) . . ?
O14B C20B C22B 108.4(2) . . ?
C21B C20B C22B 112.8(3) . . ?
O15B C23B C25B 110.4(3) . . ?
O15B C23B C24B 108.5(3) . . ?
C25B C23B C24B 108.9(3) . . ?
O16B C26B C27B 109.9(3) . . ?
O16B C26B C28B 108.9(3) . . ?
C27B C26B C28B 113.2(3) . . ?
O17B C29B C31B 109.2(3) . . ?
O17B C29B C30B 109.5(3) . . ?
C31B C29B C30B 109.9(3) . . ?
O18B C32B C34B 109.2(3) . . ?
O18B C32B C33B 108.9(3) . . ?
C34B C32B C33B 109.6(3) . . ?
O19B C35B C36B 108.5(2) . . ?
O19B C35B C37B 106.6(2) . . ?
C36B C35B C37B 113.1(3) . . ?
O20B C38B C40B 109.4(3) . . ?
O20B C38B C39B 108.8(3) . . ?
C40B C38B C39B 109.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1A O14A 1.7747(16) . ?
Ti1A O13A 1.7839(18) . ?
Ti1A O7A 1.9546(16) . ?
Ti1A O5A 1.9722(16) . ?
Ti1A O1A 2.1218(15) . ?
Ti1A O4A 2.4499(18) . ?
Ti2A O15A 1.7614(17) . ?
Ti2A O16A 1.7809(17) . ?
Ti2A O6A 1.9577(16) . ?
Ti2A O2A 1.9790(16) . ?
Ti2A O10A 2.1414(17) . ?
Ti2A O1A 2.4013(16) . ?
Ti3A O17A 1.7639(17) . ?
Ti3A O18A 1.7817(17) . ?
Ti3A O3A 1.9569(18) . ?
Ti3A O11A 1.9681(19) . ?
Ti3A O8A 2.1216(16) . ?
Ti3A O10A 2.4177(16) . ?
Ti4A O20A 1.7640(18) . ?
Ti4A O19A 1.7863(17) . ?
Ti4A O12A 1.9670(16) . ?
Ti4A O9A 1.9765(18) . ?
Ti4A O4A 2.1208(17) . ?
Ti4A O8A 2.4285(17) . ?
P1A O3A 1.5312(16) . ?
P1A O2A 1.5367(16) . ?
P1A O1A 1.5469(15) . ?
P1A C1A 1.799(3) . ?
P2A O6A 1.5251(17) . ?
P2A O4A 1.5302(16) . ?
P2A O5A 1.5444(18) . ?
P2A C5A 1.818(3) . ?
P3A O7A 1.5232(18) . ?
P3A O9A 1.5429(18) . ?
P3A O8A 1.5444(17) . ?
P3A C9A 1.802(3) . ?
P4A O12A 1.5309(17) . ?
P4A O10A 1.5360(18) . ?
P4A O11A 1.5519(17) . ?
P4A C13A 1.810(3) . ?
O13A C17A 1.442(3) . ?
O14A C20A 1.416(3) . ?
O15A C23A 1.423(3) . ?
O16A C26A 1.431(3) . ?
O17A C29A 1.434(3) . ?
O18A C32A 1.430(3) . ?
O19A C35A 1.438(3) . ?
O20A C38A 1.415(3) . ?
C1A C2A 1.519(3) . ?
C1A C3A 1.536(3) . ?
C1A C4A 1.536(3) . ?
C5A C8A 1.526(4) . ?
C5A C6A 1.530(4) . ?
C5A C7A 1.538(4) . ?
C9A C12A 1.521(4) . ?
C9A C11A 1.523(4) . ?
C9A C10A 1.550(4) . ?
C13A C14A 1.517(3) . ?
C13A C16A 1.522(4) . ?
C13A C15A 1.541(3) . ?
C17A C18A 1.491(4) . ?
C17A C19A 1.496(4) . ?
C20A C22A 1.499(5) . ?
C20A C21A 1.506(4) . ?
C23A C25A 1.496(4) . ?
C23A C24A 1.513(4) . ?
C26A C28A 1.508(4) . ?
C26A C27A 1.530(4) . ?
C29A C30A 1.498(4) . ?
C29A C31A 1.499(4) . ?
C32A C33A 1.520(4) . ?
C32A C34A 1.529(4) . ?
C35A C36A 1.500(4) . ?
C35A C37A 1.543(4) . ?
C38A C40A 1.495(4) . ?
C38A C39A 1.510(4) . ?
Ti1B O14B 1.7770(18) . ?
Ti1B O13B 1.7899(18) . ?
Ti1B O7B 1.9480(17) . ?
Ti1B O5B 1.9572(17) . ?
Ti1B O1B 2.1341(19) . ?
Ti1B O4B 2.4536(17) . ?
Ti1B P2B 2.7883(9) . ?
Ti2B O15B 1.760(2) . ?
Ti2B O16B 1.794(2) . ?
Ti2B O6B 1.957(2) . ?
Ti2B O2B 1.965(2) . ?
Ti2B O10B 2.1178(19) . ?
Ti2B O1B 2.4449(18) . ?
Ti2B P1B 2.7837(10) . ?
Ti3B O17B 1.762(2) . ?
Ti3B O18B 1.787(2) . ?
Ti3B O3B 1.9515(19) . ?
Ti3B O11B 1.976(2) . ?
Ti3B O8B 2.1348(19) . ?
Ti3B O10B 2.4178(19) . ?
Ti3B P4B 2.7792(11) . ?
Ti4B O20B 1.7660(19) . ?
Ti4B O19B 1.779(2) . ?
Ti4B O12B 1.9431(18) . ?
Ti4B O9B 1.9817(17) . ?
Ti4B O4B 2.1195(17) . ?
Ti4B O8B 2.449(2) . ?
Ti4B P3B 2.7996(10) . ?
P1B O2B 1.5370(19) . ?
P1B O3B 1.538(2) . ?
P1B O1B 1.540(2) . ?
P1B C1B 1.803(3) . ?
P2B O6B 1.5221(18) . ?
P2B O4B 1.5347(17) . ?
P2B O5B 1.5471(17) . ?
P2B C5B 1.804(3) . ?
P3B O7B 1.5223(18) . ?
P3B O8B 1.5257(18) . ?
P3B O9B 1.550(2) . ?
P3B C9B 1.829(3) . ?
P4B O12B 1.526(2) . ?
P4B O11B 1.531(2) . ?
P4B O10B 1.536(2) . ?
P4B C13B 1.808(3) . ?
O13B C17B 1.430(3) . ?
O14B C20B 1.422(3) . ?
O15B C23B 1.459(3) . ?
O16B C26B 1.423(3) . ?
O17B C29B 1.439(4) . ?
O18B C32B 1.441(3) . ?
O19B C35B 1.451(3) . ?
O20B C38B 1.441(4) . ?
C1B C3B 1.512(4) . ?
C1B C4B 1.529(4) . ?
C1B C2B 1.546(4) . ?
C5B C6B 1.524(4) . ?
C5B C8B 1.534(4) . ?
C5B C7B 1.538(4) . ?
C9B C12B 1.508(4) . ?
C9B C11B 1.525(4) . ?
C9B C10B 1.527(4) . ?
C13B C14B 1.519(4) . ?
C13B C16B 1.521(4) . ?
C13B C15B 1.535(4) . ?
C17B C19B 1.490(4) . ?
C17B C18B 1.503(4) . ?
C20B C21B 1.469(4) . ?
C20B C22B 1.500(4) . ?
C23B C25B 1.505(5) . ?
C23B C24B 1.512(4) . ?
C26B C27B 1.489(4) . ?
C26B C28B 1.505(5) . ?
C29B C31B 1.488(4) . ?
C29B C30B 1.533(4) . ?
C32B C34B 1.499(4) . ?
C32B C33B 1.532(4) . ?
C35B C36B 1.493(4) . ?
C35B C37B 1.531(4) . ?
C38B C40B 1.504(4) . ?
C38B C39B 1.524(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134149
