#------------------------------------------------------------------------------
#$Date: 2017-03-30 03:17:24 +0300 (Thu, 30 Mar 2017) $
#$Revision: 194606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/02/7050233.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_7050233
loop_
_publ_author_name
'Frédérique Biechel'
'Julien Dubuc'
'Marc Henry'
_publ_section_title
;
 General principles driving the chemical reactivity of titanium(IV)
 alkoxides
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              764
_journal_page_last               769
_journal_paper_doi               10.1039/b312486j
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_moiety         C39H96O24Ti7
_chemical_formula_structural
'[Ti7(\m2-O(CH2)3-O)(\m4-O)2(\m3-O)2(\m2-OC2H5)8(OC2H5)10]'
_chemical_formula_sum            'C39 H96 O24 Ti7'
_chemical_formula_weight         1284.49
_chemical_name_common            'lid-shaped heptatitanate'
_chemical_name_systematic
(μ2-1,3-propanediolato(O,O'))-bis(μ4-oxo)-bis(μ3-oxo)-octakis(μ2-ethoxo)-decakis(ethoxy)-hepta-titanium
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.244(6)
_cell_angle_beta                 91.599(7)
_cell_angle_gamma                108.298(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0601(8)
_cell_length_b                   13.733(1)
_cell_length_c                   20.595(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      18.5
_cell_volume                     3101.8(5)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12914
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.257
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.450
_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     608
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.148
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.055
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/(σ²(Fo²) + 0.0064 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.171
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          6263
_reflns_number_total             12549
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            b312486j.txt
_cod_data_source_block           ST993
_cod_depositor_comments
;
 Replacing the "&#x00B5;" substring with the "\m" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 67 times.

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 '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3101(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C39H96O24Ti7
_cod_database_code               7050233
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
TI1 0.31765(7) 0.30102(7) 0.29354(4) 0.0277(4) Uani ? ? Ti
TI2 0.37977(8) 0.30609(8) 0.14958(5) 0.0333(5) Uani ? ? Ti
TI3 0.42967(8) 0.52741(8) 0.26642(5) 0.0345(5) Uani ? ? Ti
TI4 0.15124(8) 0.41926(7) 0.26313(5) 0.0336(4) Uani ? ? Ti
TI5 0.05034(8) 0.19571(8) 0.29464(5) 0.0331(4) Uani ? ? Ti
TI6 0.23066(9) 0.08683(8) 0.33814(5) 0.0390(5) Uani ? ? Ti
TI7 0.28870(8) 0.08659(8) 0.18702(5) 0.0340(5) Uani ? ? Ti
O1 0.2981(3) 0.3840(2) 0.2289(2) 0.028(2) Uani ? ? O
O2 0.1821(3) 0.3334(3) 0.3236(2) 0.031(2) Uani ? ? O
O3 0.2006(3) 0.1516(3) 0.2634(2) 0.030(2) Uani ? ? O
O4 0.3956(3) 0.2407(3) 0.2232(2) 0.031(2) Uani ? ? O
O5 0.3570(3) 0.2461(3) 0.3656(2) 0.036(2) Uani ? ? O
C1 0.4494(6) 0.2910(5) 0.4208(3) 0.055(3) Uani ? ? C
C2 0.5493(5) 0.3782(5) 0.4090(3) 0.055(3) Uani ? ? C
C3 0.5185(5) 0.4683(5) 0.3965(3) 0.045(3) Uani ? ? C
O6 0.4418(3) 0.4360(3) 0.3350(2) 0.032(2) Uani ? ? O
O7 0.2467(3) 0.1658(3) 0.1253(2) 0.035(2) Uani ? ? O
C4 0.1623(5) 0.1208(5) 0.0654(3) 0.045(3) Uani ? ? C
C5 0.2168(7) 0.0758(7) 0.0044(3) 0.062(5) Uani ? ? C
O8 0.4865(3) 0.2664(3) 0.0982(2) 0.043(2) Uani ? ? O
C6 0.5324(6) 0.2925(7) 0.0415(3) 0.078(4) Uani ? ? C
C7 0.6504(6) 0.2868(7) 0.0329(4) 0.079(4) Uani ? ? C
O9 0.3211(3) 0.3576(3) 0.0906(2) 0.043(2) Uani ? ? O
C8 0.2475(5) 0.3972(5) 0.0603(3) 0.062(3) Uani ? ? C
C9 0.2715(7) 0.3992(7) -0.0099(4) 0.101(5) Uani ? ? C
O10 0.5110(3) 0.4422(3) 0.2051(2) 0.037(2) Uani ? ? O
C10 0.6288(6) 0.4421(6) 0.2234(4) 0.064(4) Uani ? ? C
C11 0.7197(7) 0.5243(8) 0.2046(5) 0.094(6) Uani ? ? C
O11 0.5515(3) 0.6324(3) 0.3229(2) 0.044(2) Uani ? ? O
C12 0.6223(9) 0.7361(8) 0.3344(5) 0.101(7) Uani ? ? C
C13 0.718(1) 0.777(1) 0.3756(8) 0.16(1) Uani ? ? C
O12 0.4167(3) 0.5980(3) 0.2068(2) 0.051(2) Uani ? ? O
C14 0.483(1) 0.6382(7) 0.1582(5) 0.104(6) Uani ? ? C
C15 0.466(1) 0.7289(8) 0.1479(5) 0.135(8) Uani ? ? C
O13 0.2922(3) 0.5519(3) 0.3096(2) 0.037(2) Uani ? ? O
C16 0.2908(5) 0.6536(5) 0.3482(3) 0.051(3) Uani ? ? C
C17 0.3411(7) 0.6788(7) 0.4196(4) 0.080(5) Uani ? ? C
O14 0.1153(3) 0.4585(3) 0.1899(2) 0.047(2) Uani ? ? O
C18 0.0693(6) 0.5362(5) 0.1805(4) 0.088(4) Uani ? ? C
C19 0.0023(7) 0.5063(7) 0.1135(4) 0.123(5) Uani ? ? C
O15 0.0567(3) 0.4728(3) 0.3161(2) 0.047(2) Uani ? ? O
C20 0.0203(7) 0.4927(6) 0.3823(4) 0.084(5) Uani ? ? C
C21 -0.0912(9) 0.5143(9) 0.3798(6) 0.204(7) Uani ? ? C
O16 0.0430(3) 0.2678(3) 0.2218(2) 0.034(2) Uani ? ? O
C22 -0.0448(5) 0.2300(5) 0.1642(3) 0.052(3) Uani ? ? C
C23 -0.1527(6) 0.2552(7) 0.1829(4) 0.078(4) Uani ? ? C
O17 -0.0588(3) 0.2359(3) 0.3442(2) 0.047(2) Uani ? ? O
C24 -0.1763(6) 0.1836(7) 0.3513(4) 0.074(5) Uani ? ? C
C25 -0.2123(7) 0.2342(7) 0.4145(4) 0.109(5) Uani ? ? C
O18 -0.0459(3) 0.0679(3) 0.2451(2) 0.041(2) Uani ? ? O
C26 -0.0782(6) -0.0302(5) 0.1942(3) 0.052(4) Uani ? ? C
C27 -0.2019(7) -0.0936(7) 0.1906(5) 0.085(6) Uani ? ? C
O19 0.1124(3) 0.1531(3) 0.3731(2) 0.041(2) Uani ? ? O
C28 0.1134(7) 0.2099(8) 0.4441(4) 0.166(5) Uani ? ? C
C29 0.048(1) 0.153(1) 0.4775(6) 0.22(1) Uani ? ? C
O20 0.1249(3) -0.0433(3) 0.3120(2) 0.050(2) Uani ? ? O
C30 0.0296(9) -0.1068(7) 0.3317(5) 0.094(6) Uani ? ? C
C31 0.0007(9) -0.2225(6) 0.2983(6) 0.101(7) Uani ? ? C
O21 0.3336(3) 0.0456(3) 0.2703(2) 0.042(2) Uani ? ? O
C32 0.3834(6) -0.0359(5) 0.2695(4) 0.082(4) Uani ? ? C
C33 0.4966(7) 0.0067(8) 0.3131(5) 0.139(6) Uani ? ? C
O22 0.2957(3) 0.0765(3) 0.4154(2) 0.058(1) Uiso ? ? O
C34 0.2790 -0.0056 0.4523 0.1298 Uiso ? ? C
C35 0.3577 0.0198 0.4967 0.1267 Uiso ? ? C
O23 0.4030(3) 0.0458(3) 0.1462(2) 0.047(2) Uani ? ? O
C36 0.5292(5) 0.0795(6) 0.1509(4) 0.072(4) Uani ? ? C
C37 0.5660(8) 0.0117(8) 0.1003(7) 0.138(7) Uani ? ? C
O24 0.1708(3) -0.0358(3) 0.1446(2) 0.046(2) Uani ? ? O
C38 0.1634(7) -0.1421(6) 0.1082(5) 0.083(5) Uani ? ? C
C39 0.069(1) -0.1914(8) 0.0547(6) 0.115(7) Uani ? ? C
H1 0.4775 0.2361 0.4265 0.0790 Uiso calc C1 H
H2 0.4189 0.3191 0.4608 0.0790 Uiso calc C1 H
H3 0.5824 0.3482 0.3706 0.0764 Uiso calc C2 H
H4 0.6063 0.4059 0.4478 0.0764 Uiso calc C2 H
H5 0.5887 0.5225 0.3937 0.0665 Uiso calc C3 H
H6 0.4807 0.4961 0.4332 0.0665 Uiso calc C3 H
H7 0.1354 0.1751 0.0574 0.0662 Uiso calc C4 H
H8 0.0977 0.0651 0.0723 0.0662 Uiso calc C4 H
H9 0.1597 0.0466 -0.0345 0.1102 Uiso calc C5 H
H10 0.2813 0.1313 -0.0028 0.1102 Uiso calc C5 H
H11 0.2435 0.0213 0.0121 0.1102 Uiso calc C5 H
H12 0.5353 0.3635 0.0448 0.1048 Uiso calc C6 H
H13 0.4809 0.2446 0.0025 0.1048 Uiso calc C6 H
H14 0.6747 0.3058 -0.0069 0.1101 Uiso calc C7 H
H15 0.7038 0.3350 0.0711 0.1101 Uiso calc C7 H
H16 0.6494 0.2160 0.0288 0.1101 Uiso calc C7 H
H17 0.2581 0.4681 0.0870 0.0753 Uiso calc C8 H
H18 0.1684 0.3533 0.0588 0.0753 Uiso calc C8 H
H19 0.2190 0.4269 -0.0283 0.1216 Uiso calc C9 H
H20 0.3502 0.4434 -0.0090 0.1216 Uiso calc C9 H
H21 0.2605 0.3286 -0.0372 0.1216 Uiso calc C9 H
H22 0.6344 0.3742 0.2008 0.0919 Uiso calc C10 H
H23 0.6410 0.4541 0.2710 0.0919 Uiso calc C10 H
H24 0.7947 0.5215 0.2174 0.1498 Uiso calc C11 H
H25 0.7086 0.5126 0.1570 0.1498 Uiso calc C11 H
H26 0.7152 0.5926 0.2272 0.1498 Uiso calc C11 H
H27 0.5748 0.7789 0.3505 0.1723 Uiso calc C12 H
H28 0.6440 0.7437 0.2915 0.1723 Uiso calc C12 H
H29 0.7545 0.8498 0.3765 0.2755 Uiso calc C13 H
H30 0.7008 0.7736 0.4198 0.2755 Uiso calc C13 H
H31 0.7701 0.7384 0.3608 0.2755 Uiso calc C13 H
H32 0.4616 0.5836 0.1162 0.1488 Uiso calc C14 H
H33 0.5639 0.6554 0.1728 0.1488 Uiso calc C14 H
H34 0.5135 0.7507 0.1147 0.1932 Uiso calc C15 H
H35 0.3858 0.7130 0.1326 0.1932 Uiso calc C15 H
H36 0.4881 0.7849 0.1892 0.1932 Uiso calc C15 H
H37 0.2119 0.6534 0.3472 0.0688 Uiso calc C16 H
H38 0.3359 0.7068 0.3289 0.0688 Uiso calc C16 H
H39 0.3393 0.7471 0.4444 0.1198 Uiso calc C17 H
H40 0.2961 0.6260 0.4392 0.1198 Uiso calc C17 H
H41 0.4202 0.6794 0.4209 0.1198 Uiso calc C17 H
H42 0.1327 0.6008 0.1857 0.1006 Uiso calc C18 H
H43 0.0187 0.5474 0.2141 0.1006 Uiso calc C18 H
H44 -0.0265 0.5620 0.1102 0.1443 Uiso calc C19 H
H45 0.0520 0.4955 0.0793 0.1443 Uiso calc C19 H
H46 -0.0620 0.4421 0.1076 0.1443 Uiso calc C19 H
H47 0.0787 0.5529 0.4122 0.1148 Uiso calc C20 H
H48 0.0099 0.4318 0.3981 0.1148 Uiso calc C20 H
H49 -0.1152 0.5275 0.4239 0.2268 Uiso calc C21 H
H50 -0.0809 0.5752 0.3640 0.2268 Uiso calc C21 H
H51 -0.1497 0.4541 0.3499 0.2268 Uiso calc C21 H
H52 -0.0645 0.1547 0.1467 0.0692 Uiso calc C22 H
H53 -0.0140 0.2633 0.1306 0.0692 Uiso calc C22 H
H54 -0.2091 0.2293 0.1439 0.1137 Uiso calc C23 H
H55 -0.1843 0.2219 0.2164 0.1137 Uiso calc C23 H
H56 -0.1338 0.3305 0.2003 0.1137 Uiso calc C23 H
H57 -0.1853 0.1117 0.3498 0.1184 Uiso calc C24 H
H58 -0.2256 0.1840 0.3146 0.1184 Uiso calc C24 H
H59 -0.2921 0.1959 0.4168 0.1364 Uiso calc C25 H
H60 -0.1640 0.2337 0.4516 0.1364 Uiso calc C25 H
H61 -0.2043 0.3060 0.4164 0.1364 Uiso calc C25 H
H62 -0.0311 -0.0702 0.2033 0.0749 Uiso calc C26 H
H63 -0.0645 -0.0164 0.1518 0.0749 Uiso calc C26 H
H64 -0.2196 -0.1590 0.1555 0.1404 Uiso calc C27 H
H65 -0.2165 -0.1084 0.2326 0.1404 Uiso calc C27 H
H66 -0.2499 -0.0547 0.1811 0.1404 Uiso calc C27 H
H67 0.0875 0.2688 0.4454 0.1977 Uiso calc C28 H
H68 0.1919 0.2354 0.4656 0.1977 Uiso calc C28 H
H69 0.0529 0.1947 0.5230 0.2663 Uiso calc C29 H
H70 -0.0316 0.1270 0.4571 0.2663 Uiso calc C29 H
H71 0.0729 0.0936 0.4773 0.2663 Uiso calc C29 H
H72 -0.0362 -0.0868 0.3219 0.1316 Uiso calc C30 H
H73 0.0437 -0.0949 0.3792 0.1316 Uiso calc C30 H
H74 -0.0669 -0.2614 0.3147 0.1688 Uiso calc C31 H
H75 -0.0148 -0.2362 0.2507 0.1688 Uiso calc C31 H
H76 0.0652 -0.2443 0.3079 0.1688 Uiso calc C31 H
H77 0.3956 -0.0661 0.2243 0.0961 Uiso calc C32 H
H78 0.3302 -0.0898 0.2851 0.0961 Uiso calc C32 H
H79 0.5273 -0.0495 0.3114 0.1742 Uiso calc C33 H
H80 0.5504 0.0605 0.2976 0.1742 Uiso calc C33 H
H81 0.4850 0.0368 0.3584 0.1742 Uiso calc C33 H
H82 0.2759 -0.0715 0.4213 0.1687 Uiso calc C34 H
H83 0.2070 -0.0144 0.4715 0.1687 Uiso calc C34 H
H84 0.3444 -0.0341 0.5193 0.1646 Uiso calc C35 H
H85 0.4300 0.0284 0.4779 0.1646 Uiso calc C35 H
H86 0.3611 0.0855 0.5282 0.1646 Uiso calc C35 H
H87 0.5597 0.0792 0.1938 0.0954 Uiso calc C36 H
H88 0.5580 0.1499 0.1464 0.0954 Uiso calc C36 H
H89 0.6495 0.0356 0.1045 0.2149 Uiso calc C37 H
H90 0.5377 -0.0589 0.1046 0.2149 Uiso calc C37 H
H91 0.5360 0.0118 0.0572 0.2149 Uiso calc C37 H
H92 0.1526 -0.1841 0.1389 0.1306 Uiso calc C38 H
H93 0.2349 -0.1395 0.0894 0.1306 Uiso calc C38 H
H94 0.0678 -0.2616 0.0322 0.1774 Uiso calc C39 H
H95 -0.0035 -0.1950 0.0729 0.1774 Uiso calc C39 H
H96 0.0788 -0.1504 0.0233 0.1774 Uiso calc C39 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
Ti ? 0.248 0.446 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 -6 2
-1 -5 0
-3 1 -7
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 TI1 O2 81.0(1) . . . ?
O1 TI1 O3 110.4(1) . . . ?
O1 TI1 O4 81.9(1) . . . ?
O1 TI1 O5 169.5(1) . . . ?
O1 TI1 O6 80.0(1) . . . ?
O2 TI1 O3 81.6(1) . . . ?
O2 TI1 O4 150.3(1) . . . ?
O2 TI1 O5 99.9(1) . . . ?
O2 TI1 O6 101.6(1) . . . ?
O3 TI1 O4 81.7(1) . . . ?
O3 TI1 O5 80.1(1) . . . ?
O3 TI1 O6 169.6(1) . . . ?
O4 TI1 O5 101.2(1) . . . ?
O4 TI1 O6 99.2(1) . . . ?
O5 TI1 O6 89.6(1) . . . ?
O1 TI2 O4 76.7(1) . . . ?
O1 TI2 O7 94.3(1) . . . ?
O1 TI2 O8 163.6(1) . . . ?
O1 TI2 O9 90.6(1) . . . ?
O1 TI2 O10 74.4(1) . . . ?
O4 TI2 O7 74.8(1) . . . ?
O4 TI2 O8 98.9(1) . . . ?
O4 TI2 O9 162.4(1) . . . ?
O4 TI2 O10 88.0(1) . . . ?
O7 TI2 O8 99.8(1) . . . ?
O7 TI2 O9 94.4(1) . . . ?
O7 TI2 O10 161.3(1) . . . ?
O8 TI2 O9 96.6(1) . . . ?
O8 TI2 O10 89.8(1) . . . ?
O9 TI2 O10 100.4(1) . . . ?
O1 TI3 O6 74.7(1) . . . ?
O1 TI3 O10 78.3(1) . . . ?
O1 TI3 O11 159.6(1) . . . ?
O1 TI3 O12 103.1(1) . . . ?
O1 TI3 O13 76.3(1) . . . ?
O6 TI3 O10 86.6(1) . . . ?
O6 TI3 O11 84.9(1) . . . ?
O6 TI3 O12 177.6(1) . . . ?
O6 TI3 O13 87.9(1) . . . ?
O10 TI3 O11 102.2(1) . . . ?
O10 TI3 O12 92.0(1) . . . ?
O10 TI3 O13 154.6(1) . . . ?
O11 TI3 O12 97.3(1) . . . ?
O11 TI3 O13 102.0(1) . . . ?
O12 TI3 O13 92.5(1) . . . ?
O1 TI4 O2 76.9(1) . . . ?
O1 TI4 O13 74.3(1) . . . ?
O1 TI4 O14 95.4(1) . . . ?
O1 TI4 O15 161.9(1) . . . ?
O1 TI4 O16 93.1(1) . . . ?
O2 TI4 O13 93.8(1) . . . ?
O2 TI4 O14 162.9(1) . . . ?
O2 TI4 O15 95.0(1) . . . ?
O2 TI4 O16 73.8(1) . . . ?
O13 TI4 O14 98.8(1) . . . ?
O13 TI4 O15 90.4(1) . . . ?
O13 TI4 O16 164.3(1) . . . ?
O14 TI4 O15 96.4(1) . . . ?
O14 TI4 O16 91.6(1) . . . ?
O15 TI4 O16 100.2(1) . . . ?
O2 TI5 O3 76.5(1) . . . ?
O2 TI5 O16 74.7(1) . . . ?
O2 TI5 O17 98.8(1) . . . ?
O2 TI5 O18 162.0(1) . . . ?
O2 TI5 O19 88.6(1) . . . ?
O3 TI5 O16 94.9(1) . . . ?
O3 TI5 O17 164.1(1) . . . ?
O3 TI5 O18 90.5(1) . . . ?
O3 TI5 O19 73.7(1) . . . ?
O16 TI5 O17 98.5(1) . . . ?
O16 TI5 O18 94.3(1) . . . ?
O16 TI5 O19 161.8(1) . . . ?
O17 TI5 O18 96.9(1) . . . ?
O17 TI5 O19 91.1(1) . . . ?
O18 TI5 O19 99.9(1) . . . ?
O3 TI6 O5 74.6(1) . . . ?
O3 TI6 O19 77.6(1) . . . ?
O3 TI6 O20 102.8(1) . . . ?
O3 TI6 O21 76.8(1) . . . ?
O3 TI6 O22 159.6(1) . . . ?
O5 TI6 O19 87.1(1) . . . ?
O5 TI6 O20 177.4(1) . . . ?
O5 TI6 O21 87.2(1) . . . ?
O5 TI6 O22 85.0(1) . . . ?
O19 TI6 O20 92.6(1) . . . ?
O19 TI6 O21 154.4(1) . . . ?
O19 TI6 O22 101.2(1) . . . ?
O20 TI6 O21 91.9(1) . . . ?
O20 TI6 O22 97.6(2) . . . ?
O21 TI6 O22 103.1(1) . . . ?
O3 TI7 O4 77.0(1) . . . ?
O3 TI7 O7 92.1(1) . . . ?
O3 TI7 O21 74.6(1) . . . ?
O3 TI7 O23 159.9(1) . . . ?
O3 TI7 O24 99.0(1) . . . ?
O4 TI7 O7 73.7(1) . . . ?
O4 TI7 O21 93.7(1) . . . ?
O4 TI7 O23 92.3(1) . . . ?
O4 TI7 O24 165.2(1) . . . ?
O7 TI7 O21 163.6(1) . . . ?
O7 TI7 O23 101.3(1) . . . ?
O7 TI7 O24 92.4(1) . . . ?
O21 TI7 O23 89.5(1) . . . ?
O21 TI7 O24 99.0(1) . . . ?
O23 TI7 O24 95.4(1) . . . ?
TI1 O1 TI2 95.7(1) . . . ?
TI1 O1 TI3 103.2(1) . . . ?
TI1 O1 TI4 98.2(1) . . . ?
TI2 O1 TI3 100.1(1) . . . ?
TI2 O1 TI4 149.9(1) . . . ?
TI3 O1 TI4 102.5(1) . . . ?
TI1 O2 TI4 103.8(1) . . . ?
TI1 O2 TI5 105.7(1) . . . ?
TI4 O2 TI5 104.8(1) . . . ?
TI1 O3 TI5 96.1(1) . . . ?
TI1 O3 TI6 103.3(1) . . . ?
TI1 O3 TI7 97.7(1) . . . ?
TI5 O3 TI6 100.5(1) . . . ?
TI5 O3 TI7 150.2(1) . . . ?
TI6 O3 TI7 101.9(1) . . . ?
TI1 O4 TI2 105.4(1) . . . ?
TI1 O4 TI7 103.7(1) . . . ?
TI2 O4 TI7 104.6(1) . . . ?
TI1 O5 TI6 101.9(1) . . . ?
TI1 O5 C1 131.7(3) . . . ?
TI6 O5 C1 126.2(3) . . . ?
O5 C1 C2 112.2(4) . . . ?
C1 C2 C3 115.2(4) . . . ?
C2 C3 O6 112.0(4) . . . ?
TI1 O6 TI3 102.0(1) . . . ?
TI1 O6 C3 129.2(3) . . . ?
TI3 O6 C3 128.7(3) . . . ?
TI2 O7 TI7 103.8(1) . . . ?
TI2 O7 C4 127.0(3) . . . ?
TI7 O7 C4 127.0(3) . . . ?
O7 C4 C5 110.9(4) . . . ?
TI2 O8 C6 132.3(3) . . . ?
O8 C6 C7 115.2(5) . . . ?
TI2 O9 C8 160.4(3) . . . ?
O9 C8 C9 112.7(5) . . . ?
TI2 O10 TI3 105.3(1) . . . ?
TI2 O10 C10 122.1(3) . . . ?
TI3 O10 C10 123.4(3) . . . ?
O10 C10 C11 112.1(6) . . . ?
TI3 O11 C12 143.0(5) . . . ?
O11 C12 C13 122(1) . . . ?
TI3 O12 C14 138.1(4) . . . ?
O12 C14 C15 114.6(8) . . . ?
TI3 O13 TI4 105.7(1) . . . ?
TI3 O13 C16 124.0(3) . . . ?
TI4 O13 C16 127.7(3) . . . ?
O13 C16 C17 110.9(4) . . . ?
TI4 O14 C18 134.2(3) . . . ?
O14 C18 C19 113.4(6) . . . ?
TI4 O15 C20 145.4(4) . . . ?
O15 C20 C21 109.7(6) . . . ?
TI4 O16 TI5 103.8(1) . . . ?
TI4 O16 C22 126.9(3) . . . ?
TI5 O16 C22 126.7(3) . . . ?
O16 C22 C23 111.4(4) . . . ?
TI5 O17 C24 134.2(4) . . . ?
O17 C24 C25 112.8(5) . . . ?
TI5 O18 C26 156.2(3) . . . ?
O18 C26 C27 112.5(5) . . . ?
TI5 O19 TI6 106.3(1) . . . ?
TI5 O19 C28 122.2(4) . . . ?
TI6 O19 C28 124.8(3) . . . ?
O19 C28 C29 114(1) . . . ?
TI6 O20 C30 141.6(4) . . . ?
O20 C30 C31 114.6(7) . . . ?
TI6 O21 TI7 105.4(1) . . . ?
TI6 O21 C32 123.4(3) . . . ?
TI7 O21 C32 125.6(3) . . . ?
O21 C32 C33 111.6(6) . . . ?
TI6 O22 C34 137.1(2) . . . ?
O22 C34 C35 111.6(1) . . . ?
TI7 O23 C36 140.0(3) . . . ?
O23 C36 C37 111.2(6) . . . ?
TI7 O24 C38 135.4(3) . . . ?
O24 C38 C39 112.9(6) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TI1 O1 2.019(3) . . ?
TI1 O2 1.903(3) . . ?
TI1 O3 2.013(3) . . ?
TI1 O4 1.897(3) . . ?
TI1 O5 1.941(3) . . ?
TI1 O6 1.939(3) . . ?
TI2 O1 2.148(2) . . ?
TI2 O4 1.987(3) . . ?
TI2 O7 2.011(3) . . ?
TI2 O8 1.812(3) . . ?
TI2 O9 1.787(3) . . ?
TI2 O10 2.055(3) . . ?
TI3 O1 2.041(3) . . ?
TI3 O6 2.151(3) . . ?
TI3 O10 1.985(3) . . ?
TI3 O11 1.812(3) . . ?
TI3 O12 1.784(3) . . ?
TI3 O13 1.982(3) . . ?
TI4 O1 2.073(3) . . ?
TI4 O2 2.026(3) . . ?
TI4 O13 2.042(3) . . ?
TI4 O14 1.815(3) . . ?
TI4 O15 1.790(3) . . ?
TI4 O16 2.015(3) . . ?
TI5 O2 1.980(3) . . ?
TI5 O3 2.148(3) . . ?
TI5 O16 2.017(3) . . ?
TI5 O17 1.820(3) . . ?
TI5 O18 1.784(3) . . ?
TI5 O19 2.053(3) . . ?
TI6 O3 2.046(3) . . ?
TI6 O5 2.153(3) . . ?
TI6 O19 1.977(3) . . ?
TI6 O20 1.771(3) . . ?
TI6 O21 1.984(3) . . ?
TI6 O22 1.813(3) . . ?
TI7 O3 2.086(3) . . ?
TI7 O4 2.025(3) . . ?
TI7 O7 2.024(3) . . ?
TI7 O21 2.048(3) . . ?
TI7 O23 1.794(3) . . ?
TI7 O24 1.808(3) . . ?
O5 C1 1.430(5) . . ?
C1 C2 1.486(7) . . ?
C2 C3 1.478(7) . . ?
C3 O6 1.428(5) . . ?
O7 C4 1.439(5) . . ?
C4 C5 1.512(7) . . ?
O8 C6 1.390(6) . . ?
C6 C7 1.462(7) . . ?
O9 C8 1.387(5) . . ?
C8 C9 1.488(7) . . ?
O10 C10 1.461(6) . . ?
C10 C11 1.449(9) . . ?
O11 C12 1.365(8) . . ?
C12 C13 1.29(1) . . ?
O12 C14 1.416(8) . . ?
C14 C15 1.39(1) . . ?
O13 C16 1.420(5) . . ?
C16 C17 1.483(7) . . ?
O14 C18 1.398(6) . . ?
C18 C19 1.469(9) . . ?
O15 C20 1.428(6) . . ?
C20 C21 1.47(1) . . ?
O16 C22 1.434(5) . . ?
C22 C23 1.483(7) . . ?
O17 C24 1.405(6) . . ?
C24 C25 1.453(8) . . ?
O18 C26 1.404(5) . . ?
C26 C27 1.460(7) . . ?
O19 C28 1.464(9) . . ?
C28 C29 1.28(1) . . ?
O20 C30 1.352(8) . . ?
C30 C31 1.478(9) . . ?
O21 C32 1.424(6) . . ?
C32 C33 1.472(9) . . ?
O22 C34 1.486(3) . . ?
C34 C35 1.1969 . . ?
O23 C36 1.437(6) . . ?
C36 C37 1.387(9) . . ?
O24 C38 1.428(6) . . ?
C38 C39 1.42(1) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
