#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:54:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/65/7046559.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_7046559
loop_
_publ_author_name
'Lv, Hai-Ting'
'Li, Hua-Min'
'Zou, Guo-Dong'
'Cui, Ying'
'Huang, Yang'
'Fan, Yang'
_publ_section_title
;
 Titanium-oxo clusters functionalized with catecholate-type ligands:
 modulating the optical properties through charge-transfer transitions.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8158
_journal_page_last               8163
_journal_paper_doi               10.1039/c8dt01844h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H56 O16 P2 Ti4'
_chemical_formula_sum            'C36 H56 O16 P2 Ti4'
_chemical_formula_weight         998.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                115.032(7)
_cell_angle_beta                 103.585(8)
_cell_angle_gamma                95.731(6)
_cell_formula_units_Z            2
_cell_length_a                   12.7384(11)
_cell_length_b                   13.8895(8)
_cell_length_c                   15.5231(14)
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.4570
_cell_measurement_theta_min      3.2530
_cell_volume                     2356.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18054
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.044
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+3.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5799
_reflns_number_total             9248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01844h2.cif
_cod_data_source_block           C1
_cod_depositor_comments
'Adding full bibliography for 7046559--7046562.cif.'
_cod_database_code               7046559
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.03858(8) 0.29965(7) 0.40843(7) 0.0323(2) Uani 1 1 d . . . . .
Ti2 Ti -0.15765(8) 0.46171(8) 0.36159(7) 0.0359(3) Uani 1 1 d . U . . .
Ti3 Ti -0.19368(8) 0.30279(8) 0.44747(7) 0.0368(3) Uani 1 1 d . . . . .
Ti4 Ti -0.19865(12) 0.36316(10) 0.12760(9) 0.0590(4) Uani 1 1 d . . . . .
P1 P 0.08311(12) 0.47404(11) 0.32758(10) 0.0340(3) Uani 1 1 d . . . . .
P2 P -0.18635(14) 0.19255(12) 0.23096(12) 0.0448(4) Uani 1 1 d . . . . .
O1 O -0.0817(3) 0.3815(3) 0.4129(2) 0.0289(7) Uani 1 1 d . . . . .
O2 O 0.1221(3) 0.4050(3) 0.5438(3) 0.0361(8) Uani 1 1 d . . . . .
O3 O 0.1081(3) 0.3840(3) 0.3547(3) 0.0379(9) Uani 1 1 d . . . . .
O4 O 0.1377(3) 0.5852(3) 0.4158(3) 0.0432(9) Uani 1 1 d . . . . .
O5 O -0.0418(3) 0.4650(3) 0.2884(3) 0.0437(9) Uani 1 1 d . . . . .
O6 O -0.0639(3) 0.1992(3) 0.2671(3) 0.0425(9) Uani 1 1 d . . . . .
O7 O -0.2449(3) 0.1887(3) 0.3042(3) 0.0460(10) Uani 1 1 d . . . . .
O8 O -0.2070(3) 0.2925(3) 0.2150(3) 0.0474(10) Uani 1 1 d . U . . .
O9 O -0.2486(3) 0.4788(3) 0.2494(3) 0.0436(9) Uani 1 1 d . . . . .
O10 O -0.1707(4) 0.4911(4) 0.1144(3) 0.0640(13) Uani 1 1 d . . . . .
O11 O -0.3299(5) 0.3009(4) 0.0396(4) 0.0857(17) Uani 1 1 d . . . . .
O12 O -0.1077(5) 0.2950(4) 0.0670(4) 0.0857(17) Uani 1 1 d . . . . .
O13 O 0.1260(3) 0.2060(3) 0.3927(3) 0.0430(9) Uani 1 1 d . . . . .
O14 O -0.0631(3) 0.2381(3) 0.4631(3) 0.0377(9) Uani 1 1 d . . . . .
O15 O -0.2972(4) 0.2330(4) 0.4713(4) 0.0593(12) Uani 1 1 d . U . . .
O16 O -0.2735(3) 0.3981(3) 0.4014(3) 0.0410(9) Uani 1 1 d . . . . .
C1 C 0.1463(5) 0.4672(4) 0.2350(4) 0.0400(13) Uani 1 1 d . . . . .
C2 C 0.2388(6) 0.4253(6) 0.2304(6) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.264151 0.394471 0.271852 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2952(7) 0.4279(7) 0.1654(7) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.357993 0.399259 0.163185 0.102 Uiso 1 1 calc R U . . .
C4 C 0.2582(8) 0.4728(7) 0.1044(6) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.297304 0.477223 0.062152 0.096 Uiso 1 1 calc R U . . .
C5 C 0.1648(8) 0.5108(7) 0.1053(6) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.138492 0.538415 0.061342 0.100 Uiso 1 1 calc R U . . .
C6 C 0.1078(6) 0.5093(6) 0.1702(5) 0.0652(19) Uani 1 1 d . . . . .
H6 H 0.043898 0.536463 0.170459 0.078 Uiso 1 1 calc R U . . .
C7 C -0.2455(6) 0.0700(5) 0.1168(5) 0.0544(17) Uani 1 1 d . . . . .
C8 C -0.2028(7) -0.0203(6) 0.1059(6) 0.085(3) Uani 1 1 d . . . . .
H8 H -0.143296 -0.016017 0.156383 0.102 Uiso 1 1 calc R U . . .
C9 C -0.2508(9) -0.1198(7) 0.0169(8) 0.111(4) Uani 1 1 d . . . . .
H9 H -0.222723 -0.181094 0.009644 0.133 Uiso 1 1 calc R U . . .
C10 C -0.3354(9) -0.1270(8) -0.0568(7) 0.104(3) Uani 1 1 d . . . . .
H10 H -0.365660 -0.192582 -0.115023 0.125 Uiso 1 1 calc R U . . .
C11 C -0.3765(8) -0.0380(8) -0.0457(7) 0.110(4) Uani 1 1 d . . . . .
H11 H -0.435283 -0.042706 -0.096897 0.132 Uiso 1 1 calc R U . . .
C12 C -0.3319(7) 0.0613(6) 0.0419(6) 0.089(3) Uani 1 1 d . . . . .
H12 H -0.361921 0.121519 0.048479 0.107 Uiso 1 1 calc R U . . .
C13 C -0.2445(5) 0.5756(5) 0.2437(4) 0.0454(14) Uani 1 1 d . . . . .
C14 C -0.2764(6) 0.6640(6) 0.3072(5) 0.0644(19) Uani 1 1 d . . . . .
H14 H -0.303284 0.661128 0.356994 0.077 Uiso 1 1 calc R U . . .
C15 C -0.2670(7) 0.7594(6) 0.2942(6) 0.073(2) Uani 1 1 d . . . . .
H15 H -0.288147 0.819929 0.335981 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2277(7) 0.7632(6) 0.2221(6) 0.077(2) Uani 1 1 d . . . . .
H16 H -0.223407 0.825884 0.213927 0.093 Uiso 1 1 calc R U . . .
C17 C -0.1939(7) 0.6757(6) 0.1604(6) 0.071(2) Uani 1 1 d . . . . .
H17 H -0.165256 0.679959 0.111958 0.085 Uiso 1 1 calc R U . . .
C18 C -0.2029(6) 0.5806(5) 0.1707(5) 0.0550(17) Uani 1 1 d . . . . .
C19A C -0.412(4) 0.301(5) -0.026(2) 0.140(8) Uani 0.49(3) 1 d D U P A 1
H19A H -0.461787 0.240496 -0.029703 0.168 Uiso 0.49(3) 1 calc R U P A 1
C20A C -0.494(3) 0.371(3) -0.0175(19) 0.135(9) Uani 0.49(3) 1 d D U P A 1
H20A H -0.566084 0.328336 -0.033616 0.202 Uiso 0.49(3) 1 calc R U P A 1
H20B H -0.495506 0.401777 -0.062927 0.202 Uiso 0.49(3) 1 calc R U P A 1
H20C H -0.473114 0.429438 0.049628 0.202 Uiso 0.49(3) 1 calc R U P A 1
C21A C -0.420(3) 0.246(3) -0.1337(15) 0.150(9) Uani 0.49(3) 1 d D U P A 1
H21A H -0.357571 0.279493 -0.143989 0.224 Uiso 0.49(3) 1 calc R U P A 1
H21B H -0.487240 0.252223 -0.172459 0.224 Uiso 0.49(3) 1 calc R U P A 1
H21C H -0.420215 0.170252 -0.154284 0.224 Uiso 0.49(3) 1 calc R U P A 1
C19B C -0.413(3) 0.304(4) -0.043(3) 0.137(8) Uani 0.51(3) 1 d D U P A 2
H19B H -0.385663 0.349280 -0.070602 0.164 Uiso 0.51(3) 1 calc R U P A 2
C20B C -0.492(3) 0.347(2) 0.015(2) 0.143(9) Uani 0.51(3) 1 d D U P A 2
H20D H -0.553011 0.358018 -0.026998 0.215 Uiso 0.51(3) 1 calc R U P A 2
H20E H -0.453857 0.415388 0.072527 0.215 Uiso 0.51(3) 1 calc R U P A 2
H20F H -0.518086 0.295722 0.035114 0.215 Uiso 0.51(3) 1 calc R U P A 2
C21B C -0.469(3) 0.189(3) -0.1159(17) 0.145(8) Uani 0.51(3) 1 d D U P A 2
H21D H -0.509571 0.157010 -0.086232 0.218 Uiso 0.51(3) 1 calc R U P A 2
H21E H -0.413641 0.148937 -0.134628 0.218 Uiso 0.51(3) 1 calc R U P A 2
H21F H -0.518328 0.186736 -0.174099 0.218 Uiso 0.51(3) 1 calc R U P A 2
C22 C -0.0758(16) 0.2199(13) -0.0084(10) 0.185(5) Uani 1 1 d . U . . .
H22 H -0.003356 0.270344 0.017948 0.222 Uiso 1 1 d DR U . . .
C23 C -0.0186(14) 0.1455(11) 0.0233(11) 0.187(6) Uani 1 1 d . U . . .
H23A H -0.019029 0.161911 0.089814 0.280 Uiso 1 1 calc R U . . .
H23B H -0.056773 0.071141 -0.021680 0.280 Uiso 1 1 calc R U . . .
H23C H 0.056576 0.156021 0.022102 0.280 Uiso 1 1 calc DR U . . .
C24 C -0.0900(16) 0.2199(14) -0.0946(10) 0.205(6) Uani 1 1 d . U . . .
H24A H -0.164214 0.181510 -0.137159 0.307 Uiso 1 1 calc R U . . .
H24B H -0.038134 0.184379 -0.125392 0.307 Uiso 1 1 calc R U . . .
H24C H -0.078155 0.293667 -0.084669 0.307 Uiso 1 1 calc R U . . .
C25 C 0.1640(7) 0.1181(6) 0.3326(7) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.096804 0.063519 0.283870 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2178(11) 0.0669(10) 0.3880(10) 0.156(6) Uani 1 1 d . . . . .
H26A H 0.288635 0.113200 0.432688 0.234 Uiso 1 1 calc R U . . .
H26B H 0.227968 -0.001781 0.342695 0.234 Uiso 1 1 calc R U . . .
H26C H 0.172767 0.055034 0.425821 0.234 Uiso 1 1 calc R U . . .
C27 C 0.2204(12) 0.1450(10) 0.2754(10) 0.155(6) Uani 1 1 d . . . . .
H27A H 0.182023 0.188288 0.250151 0.233 Uiso 1 1 calc R U . . .
H27B H 0.223191 0.079381 0.220477 0.233 Uiso 1 1 calc R U . . .
H27C H 0.294422 0.185715 0.316360 0.233 Uiso 1 1 calc R U . . .
C28 C -0.0390(5) 0.1616(5) 0.5025(5) 0.0491(15) Uani 1 1 d . . . . .
H28 H 0.038448 0.156935 0.508406 0.059 Uiso 1 1 calc R U . . .
C29 C -0.1123(7) 0.0499(5) 0.4265(6) 0.078(2) Uani 1 1 d . . . . .
H29A H -0.188742 0.052618 0.419373 0.117 Uiso 1 1 calc R U . . .
H29B H -0.095004 -0.002971 0.448840 0.117 Uiso 1 1 calc R U . . .
H29C H -0.099496 0.029716 0.363185 0.117 Uiso 1 1 calc R U . . .
C30 C -0.0515(7) 0.2039(6) 0.6046(6) 0.070(2) Uani 1 1 d . . . . .
H30A H -0.004998 0.275680 0.646606 0.105 Uiso 1 1 calc R U . . .
H30B H -0.030271 0.156205 0.632474 0.105 Uiso 1 1 calc R U . . .
H30C H -0.127458 0.206883 0.600365 0.105 Uiso 1 1 calc R U . . .
C31A C -0.3745(19) 0.1909(15) 0.5034(16) 0.110(4) Uani 0.514(18) 1 d D U P B 1
H31A H -0.320595 0.174459 0.548898 0.131 Uiso 0.514(18) 1 d R U P B 1
C32A C -0.427(2) 0.0770(16) 0.434(2) 0.143(7) Uani 0.514(18) 1 d D U P B 1
H32A H -0.397301 0.054104 0.378707 0.215 Uiso 0.514(18) 1 d R U P B 1
H32B H -0.505871 0.066184 0.409477 0.215 Uiso 0.514(18) 1 d R U P B 1
H32C H -0.409501 0.034774 0.468667 0.215 Uiso 0.514(18) 1 d R U P B 1
C33A C -0.387(2) 0.270(2) 0.5964(17) 0.156(7) Uani 0.514(18) 1 d D U P B 1
H33A H -0.330196 0.287657 0.657393 0.234 Uiso 0.514(18) 1 d R U P B 1
H33B H -0.458176 0.250347 0.602413 0.234 Uiso 0.514(18) 1 d R U P B 1
H33C H -0.383646 0.331667 0.583603 0.234 Uiso 0.514(18) 1 d R U P B 1
C31B C -0.408(2) 0.1716(18) 0.4593(15) 0.118(5) Uani 0.486(18) 1 d D U P B 2
H31B H -0.357422 0.127372 0.473582 0.141 Uiso 0.486(18) 1 d R U P B 2
C32B C -0.450(2) 0.078(2) 0.361(2) 0.162(10) Uani 0.486(18) 1 d D U P B 2
H32D H -0.497561 0.104848 0.322667 0.243 Uiso 0.486(18) 1 d R U P B 2
H32E H -0.492981 0.016268 0.360107 0.243 Uiso 0.486(18) 1 d R U P B 2
H32F H -0.392321 0.055788 0.332097 0.243 Uiso 0.486(18) 1 d R U P B 2
C33B C -0.414(2) 0.194(3) 0.5580(19) 0.146(7) Uani 0.486(18) 1 d D U P B 2
H33D H -0.343295 0.214650 0.607221 0.219 Uiso 0.486(18) 1 d R U P B 2
H33E H -0.461405 0.136630 0.559031 0.219 Uiso 0.486(18) 1 d R U P B 2
H33F H -0.447395 0.256160 0.572771 0.219 Uiso 0.486(18) 1 d R U P B 2
C34 C -0.3856(5) 0.4076(6) 0.4009(6) 0.0657(19) Uani 1 1 d . . . . .
H34 H -0.400648 0.385127 0.449603 0.079 Uiso 1 1 calc R U . . .
C35 C -0.4648(7) 0.3269(10) 0.3018(9) 0.137(5) Uani 1 1 d . . . . .
H35A H -0.464965 0.353693 0.254016 0.205 Uiso 1 1 calc R U . . .
H35B H -0.537952 0.316390 0.307627 0.205 Uiso 1 1 calc R U . . .
H35C H -0.442402 0.258676 0.279959 0.205 Uiso 1 1 calc R U . . .
C36 C -0.3911(9) 0.5251(8) 0.4402(10) 0.130(5) Uani 1 1 d . . . . .
H36A H -0.345527 0.565023 0.508634 0.196 Uiso 1 1 calc R U . . .
H36B H -0.466418 0.530990 0.435802 0.196 Uiso 1 1 calc R U . . .
H36C H -0.364925 0.554515 0.401184 0.196 Uiso 1 1 calc R U . . .
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
O13 Ti1 O2 97.32(17) . .
O13 Ti1 O3 96.97(16) . .
O2 Ti1 O3 91.58(15) . .
O13 Ti1 O1 169.84(16) . .
O2 Ti1 O1 90.50(14) . .
O3 Ti1 O1 89.26(14) . .
O13 Ti1 O14 98.49(16) . .
O2 Ti1 O14 88.59(15) . .
O3 Ti1 O14 164.39(15) . .
O1 Ti1 O14 75.13(14) . .
O13 Ti1 O6 89.52(17) . .
O2 Ti1 O6 173.12(15) . .
O3 Ti1 O6 88.39(16) . .
O1 Ti1 O6 82.62(14) . .
O14 Ti1 O6 89.59(16) . .
O2 Ti2 O1 106.93(16) 2_566 .
O2 Ti2 O9 100.72(16) 2_566 .
O1 Ti2 O9 151.84(16) . .
O2 Ti2 O16 99.57(17) 2_566 .
O1 Ti2 O16 79.15(15) . .
O9 Ti2 O16 101.64(16) . .
O2 Ti2 O5 101.53(17) 2_566 .
O1 Ti2 O5 89.03(15) . .
O9 Ti2 O5 80.24(16) . .
O16 Ti2 O5 158.07(16) . .
O2 Ti2 O8 170.77(16) 2_566 .
O1 Ti2 O8 80.70(14) . .
O9 Ti2 O8 71.29(14) . .
O16 Ti2 O8 86.83(15) . .
O5 Ti2 O8 72.97(15) . .
O15 Ti3 O4 92.82(19) . 2_566
O15 Ti3 O14 107.03(19) . .
O4 Ti3 O14 91.73(16) 2_566 .
O15 Ti3 O7 89.88(19) . .
O4 Ti3 O7 177.17(17) 2_566 .
O14 Ti3 O7 86.68(16) . .
O15 Ti3 O16 102.49(19) . .
O4 Ti3 O16 93.12(16) 2_566 .
O14 Ti3 O16 149.79(16) . .
O7 Ti3 O16 87.10(17) . .
O15 Ti3 O1 176.64(18) . .
O4 Ti3 O1 89.58(15) 2_566 .
O14 Ti3 O1 75.23(14) . .
O7 Ti3 O1 87.75(15) . .
O16 Ti3 O1 75.01(14) . .
O11 Ti4 O12 104.7(3) . .
O11 Ti4 O10 99.4(2) . .
O12 Ti4 O10 98.5(2) . .
O11 Ti4 O8 99.4(2) . .
O12 Ti4 O8 100.0(2) . .
O10 Ti4 O8 149.22(19) . .
O11 Ti4 O9 98.1(2) . .
O12 Ti4 O9 157.2(2) . .
O10 Ti4 O9 78.38(17) . .
O8 Ti4 O9 75.05(15) . .
O11 Ti4 O5 163.6(2) . .
O12 Ti4 O5 90.3(2) . .
O10 Ti4 O5 84.65(18) . .
O8 Ti4 O5 70.87(15) . .
O9 Ti4 O5 66.97(14) . .
O4 P1 O3 110.8(2) . .
O4 P1 O5 110.1(2) . .
O3 P1 O5 112.6(2) . .
O4 P1 C1 105.1(2) . .
O3 P1 C1 108.2(2) . .
O5 P1 C1 109.7(3) . .
O6 P2 O7 112.3(2) . .
O6 P2 O8 110.9(2) . .
O7 P2 O8 107.5(2) . .
O6 P2 C7 108.1(3) . .
O7 P2 C7 107.8(3) . .
O8 P2 C7 110.3(3) . .
Ti2 O1 Ti1 145.99(19) . .
Ti2 O1 Ti3 105.21(16) . .
Ti1 O1 Ti3 103.86(14) . .
Ti2 O2 Ti1 148.9(2) 2_566 .
P1 O3 Ti1 136.1(2) . .
P1 O4 Ti3 159.1(2) . 2_566
P1 O5 Ti2 126.7(2) . .
P1 O5 Ti4 138.9(2) . .
Ti2 O5 Ti4 87.17(14) . .
P2 O6 Ti1 125.2(2) . .
P2 O7 Ti3 121.4(2) . .
P2 O8 Ti4 144.2(2) . .
P2 O8 Ti2 115.8(2) . .
Ti4 O8 Ti2 93.07(14) . .
C13 O9 Ti2 125.1(3) . .
C13 O9 Ti4 109.1(3) . .
Ti2 O9 Ti4 99.69(16) . .
C18 O10 Ti4 120.0(4) . .
C19A O11 Ti4 150(4) . .
C19B O11 Ti4 145(3) . .
C22 O12 Ti4 157.6(10) . .
C25 O13 Ti1 151.7(5) . .
C28 O14 Ti3 131.2(4) . .
C28 O14 Ti1 124.2(3) . .
Ti3 O14 Ti1 104.56(16) . .
C31A O15 Ti3 171.8(8) . .
C31B O15 Ti3 160.8(10) . .
C34 O16 Ti2 135.3(4) . .
C34 O16 Ti3 124.3(4) . .
Ti2 O16 Ti3 100.36(16) . .
C2 C1 C6 118.5(6) . .
C2 C1 P1 120.0(5) . .
C6 C1 P1 121.3(5) . .
C1 C2 C3 121.2(7) . .
C4 C3 C2 119.5(8) . .
C5 C4 C3 120.1(7) . .
C4 C5 C6 121.1(7) . .
C5 C6 C1 119.5(7) . .
C12 C7 C8 119.0(6) . .
C12 C7 P2 122.8(6) . .
C8 C7 P2 118.1(6) . .
C7 C8 C9 119.2(8) . .
C10 C9 C8 121.2(9) . .
C9 C10 C11 119.2(8) . .
C10 C11 C12 121.1(9) . .
C7 C12 C11 120.3(8) . .
O9 C13 C14 123.6(6) . .
O9 C13 C18 115.5(5) . .
C14 C13 C18 120.9(6) . .
C13 C14 C15 118.1(7) . .
C16 C15 C14 120.6(7) . .
C15 C16 C17 121.0(7) . .
C16 C17 C18 119.7(7) . .
O10 C18 C13 116.4(6) . .
O10 C18 C17 123.9(7) . .
C13 C18 C17 119.6(7) . .
O11 C19A C21A 121(2) . .
O11 C19A C20A 131.6(19) . .
C21A C19A C20A 106(3) . .
O11 C19B C21B 106(4) . .
O11 C19B C20B 96(3) . .
C21B C19B C20B 106(3) . .
C24 C22 O12 122.2(11) . .
C24 C22 C23 125.7(11) . .
O12 C22 C23 112.0(10) . .
O13 C25 C27 112.0(7) . .
O13 C25 C26 111.3(8) . .
C27 C25 C26 117.2(9) . .
O14 C28 C30 109.6(5) . .
O14 C28 C29 107.8(5) . .
C30 C28 C29 115.2(6) . .
O15 C31A C33A 113.7(14) . .
O15 C31A C32A 111.6(13) . .
C33A C31A C32A 134.7(16) . .
C33B C31B C32B 134.8(17) . .
C33B C31B O15 108.3(14) . .
C32B C31B O15 110.1(15) . .
O16 C34 C35 109.5(6) . .
O16 C34 C36 109.4(6) . .
C35 C34 C36 118.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O13 1.772(4) .
Ti1 O2 1.930(4) .
Ti1 O3 1.955(4) .
Ti1 O1 1.994(3) .
Ti1 O14 2.009(4) .
Ti1 O6 2.041(4) .
Ti2 O2 1.735(4) 2_566
Ti2 O1 1.848(3) .
Ti2 O9 1.972(4) .
Ti2 O16 1.993(4) .
Ti2 O5 2.071(4) .
Ti2 O8 2.368(4) .
Ti3 O15 1.759(4) .
Ti3 O4 1.925(4) 2_566
Ti3 O14 1.982(4) .
Ti3 O7 2.003(4) .
Ti3 O16 2.006(4) .
Ti3 O1 2.016(3) .
Ti4 O11 1.746(6) .
Ti4 O12 1.760(5) .
Ti4 O10 1.882(5) .
Ti4 O8 1.997(4) .
Ti4 O9 2.182(4) .
Ti4 O5 2.515(4) .
P1 O4 1.514(4) .
P1 O3 1.517(4) .
P1 O5 1.536(4) .
P1 C1 1.780(5) .
P2 O6 1.508(4) .
P2 O7 1.515(4) .
P2 O8 1.547(4) .
P2 C7 1.781(6) .
O9 C13 1.381(7) .
O10 C18 1.352(8) .
O11 C19A 1.28(4) .
O11 C19B 1.48(5) .
O12 C22 1.378(10) .
O13 C25 1.402(7) .
O14 C28 1.458(6) .
O15 C31A 1.387(17) .
O15 C31B 1.50(2) .
O16 C34 1.446(7) .
C1 C2 1.369(9) .
C1 C6 1.385(8) .
C2 C3 1.378(10) .
C3 C4 1.362(11) .
C4 C5 1.349(11) .
C5 C6 1.379(9) .
C7 C12 1.353(10) .
C7 C8 1.377(10) .
C8 C9 1.419(11) .
C9 C10 1.334(13) .
C10 C11 1.350(13) .
C11 C12 1.403(11) .
C13 C14 1.381(9) .
C13 C18 1.382(9) .
C14 C15 1.420(9) .
C15 C16 1.346(11) .
C16 C17 1.377(11) .
C17 C18 1.393(9) .
C19A C21A 1.49(3) .
C19A C20A 1.49(3) .
C19B C21B 1.49(3) .
C19B C20B 1.49(3) .
C22 C24 1.308(15) .
C22 C23 1.500(10) .
C25 C27 1.403(12) .
C25 C26 1.433(12) .
C28 C30 1.494(9) .
C28 C29 1.521(9) .
C31A C33A 1.452(12) .
C31A C32A 1.456(12) .
C31B C33B 1.453(12) .
C31B C32B 1.454(12) .
C34 C35 1.493(12) .
C34 C36 1.496(11) .
