#------------------------------------------------------------------------------
#$Date: 2017-07-25 07:47:51 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043805.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_7043805
loop_
_publ_author_name
'Gao, Mei-Yan'
'Chen, Shumei'
'Hu, Lan-Xia'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Synthesis and photocatalytic H2 evolution properties of four
 titanium-oxo-clusters based on a cyclohex-3-ene-1-carboxylate ligand.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00627f
_journal_year                    2017
_chemical_formula_sum            'C60 H96 O24 Ti6'
_chemical_formula_weight         1488.76
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.678(4)
_cell_angle_beta                 104.405(4)
_cell_angle_gamma                102.066(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5608(5)
_cell_length_b                   12.8939(7)
_cell_length_c                   12.9786(7)
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2530
_cell_measurement_theta_min      3.6480
_cell_volume                     1711.04(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.461
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62194
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.905
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0497
_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)+(0.0677P)²+2.1525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             6023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00627f2.cif
_cod_data_source_block           PTC93
_cod_original_cell_volume        1711.03(16)
_cod_database_code               7043805
_shelx_shelxl_version_number     2014/7
_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
Ti1 Ti 0.37961(5) 0.59639(4) 0.08681(5) 0.02039(16) Uani 1 1 d . .
Ti2 Ti 0.32709(5) 0.34067(4) -0.05024(5) 0.02112(16) Uani 1 1 d . .
Ti3 Ti 0.59398(5) 0.50512(4) 0.18257(5) 0.02151(16) Uani 1 1 d . .
O1 O 0.3514(2) 0.72328(17) 0.07691(19) 0.0248(5) Uani 1 1 d . .
O2 O 0.6278(2) 0.38795(18) 0.21417(18) 0.0237(5) Uani 1 1 d . .
O3 O 0.42258(19) 0.44605(16) 0.10002(17) 0.0206(5) Uani 1 1 d . .
O4 O 0.3317(2) 0.21144(17) -0.03094(19) 0.0277(5) Uani 1 1 d . .
O5 O 0.55842(19) 0.64152(16) 0.12843(18) 0.0214(5) Uani 1 1 d . .
O6 O 0.32909(19) 0.50292(17) -0.06645(18) 0.0211(5) Uani 1 1 d . .
O7 O 0.2050(2) 0.52655(17) 0.08954(19) 0.0247(5) Uani 1 1 d . .
O8 O 0.1699(2) 0.34172(17) 0.00007(19) 0.0252(5) Uani 1 1 d . .
O9 O 0.7624(2) 0.62000(19) 0.29616(19) 0.0298(5) Uani 1 1 d . .
O10 O 0.4044(2) 0.64766(18) 0.26007(18) 0.0259(5) Uani 1 1 d . .
O11 O 0.1862(2) 0.26653(19) -0.20242(19) 0.0299(5) Uani 1 1 d . .
O12 O 0.5467(2) 0.56804(18) 0.32399(19) 0.0268(5) Uani 1 1 d . .
C13 C 0.3569(3) 0.8390(3) 0.1254(3) 0.0303(8) Uani 1 1 d . .
H13 H 0.3311 0.8672 0.0635 0.036 Uiso 1 1 calc R U
C14 C 0.1402(3) 0.4235(3) 0.0552(3) 0.0240(7) Uani 1 1 d . .
C15 C 0.4682(3) 0.6211(3) 0.3367(3) 0.0266(7) Uani 1 1 d . .
C16 C 0.0163(3) 0.3978(3) 0.0766(3) 0.0296(7) Uani 1 1 d . .
H16 H -0.0493 0.3873 0.0067 0.035 Uiso 1 1 calc R U
C17 C 0.0076(3) 0.4943(3) 0.1731(3) 0.0338(8) Uani 1 1 d . .
H17A H 0.0336 0.5654 0.1615 0.041 Uiso 1 1 calc R U
H17B H -0.0788 0.4808 0.1711 0.041 Uiso 1 1 calc R U
C18 C 0.7204(4) 0.3332(3) 0.2353(3) 0.0375(9) Uani 1 1 d . .
H18 H 0.7750 0.3459 0.1904 0.045 Uiso 1 1 calc R U
C20 C 0.8310(3) 0.7063(3) 0.2891(3) 0.0326(8) Uani 1 1 d . .
C22 C -0.0114(4) 0.2861(3) 0.0994(4) 0.0389(9) Uani 1 1 d . .
H22A H -0.0993 0.2605 0.0914 0.047 Uiso 1 1 calc R U
H22B H 0.0052 0.2283 0.0432 0.047 Uiso 1 1 calc R U
C23 C 0.5534(4) 0.6559(3) 0.5473(3) 0.0421(9) Uani 1 1 d . .
H23A H 0.5247 0.6525 0.6108 0.051 Uiso 1 1 calc R U
H23B H 0.5815 0.5900 0.5227 0.051 Uiso 1 1 calc R U
C24 C 0.2655(4) 0.8454(3) 0.1910(3) 0.0391(9) Uani 1 1 d . .
H24A H 0.1828 0.7993 0.1408 0.059 Uiso 1 1 calc R U
H24B H 0.2659 0.9228 0.2215 0.059 Uiso 1 1 calc R U
H24C H 0.2897 0.8182 0.2521 0.059 Uiso 1 1 calc R U
C25 C 0.4442(4) 0.6498(3) 0.4505(3) 0.0354(8) Uani 1 1 d . .
H25 H 0.3723 0.5885 0.4423 0.043 Uiso 1 1 calc R U
C27 C 0.4895(4) 0.9080(3) 0.1980(4) 0.0497(11) Uani 1 1 d . .
H27A H 0.5142 0.8846 0.2619 0.075 Uiso 1 1 calc R U
H27B H 0.4951 0.9870 0.2247 0.075 Uiso 1 1 calc R U
H27C H 0.5440 0.8963 0.1536 0.075 Uiso 1 1 calc R U
C28 C 0.1059(4) 0.4033(4) 0.3027(4) 0.0492(11) Uani 1 1 d . .
H28 H 0.1470 0.4068 0.3756 0.059 Uiso 1 1 calc R U
C29 C 0.2981(4) 0.1167(3) 0.0013(3) 0.0438(10) Uani 1 1 d . .
H29 H 0.3590 0.0747 -0.0063 0.053 Uiso 1 1 calc R U
C30 C 0.3049(5) 0.1558(5) 0.1227(4) 0.0694(15) Uani 1 1 d . .
H30A H 0.3867 0.2073 0.1689 0.104 Uiso 1 1 calc R U
H30B H 0.2896 0.0916 0.1462 0.104 Uiso 1 1 calc R U
H30C H 0.2429 0.1938 0.1313 0.104 Uiso 1 1 calc R U
C31 C 0.0882(5) 0.5040(3) 0.2879(4) 0.0501(11) Uani 1 1 d . .
H31A H 0.1700 0.5564 0.3054 0.060 Uiso 1 1 calc R U
H31B H 0.0521 0.5382 0.3440 0.060 Uiso 1 1 calc R U
C32 C 1.1570(4) 0.9171(3) 0.5777(3) 0.0433(10) Uani 1 1 d . .
H32 H 1.2252 0.9677 0.6399 0.052 Uiso 1 1 calc R U
C33 C 0.6584(4) 0.2079(3) 0.1972(4) 0.0469(10) Uani 1 1 d . .
H33A H 0.6077 0.1936 0.2430 0.070 Uiso 1 1 calc R U
H33B H 0.7213 0.1698 0.2054 0.070 Uiso 1 1 calc R U
H33C H 0.6066 0.1800 0.1187 0.070 Uiso 1 1 calc R U
C34 C 1.0582(4) 0.8239(3) 0.3676(3) 0.0419(9) Uani 1 1 d . .
H34A H 1.0809 0.7576 0.3318 0.050 Uiso 1 1 calc R U
H34B H 1.0439 0.8634 0.3146 0.050 Uiso 1 1 calc R U
C35 C 0.6419(8) 0.8541(5) 0.5752(5) 0.101(2) Uani 1 1 d . U
H35 H 0.7101 0.9196 0.6071 0.121 Uiso 1 1 calc R U
C37 C 0.9387(4) 0.7865(4) 0.3943(3) 0.0570(13) Uani 1 1 d . .
H37 H 0.9140 0.8559 0.4140 0.068 Uiso 1 1 calc R U
C38 C 0.1714(5) 0.0405(3) -0.0813(5) 0.0645(14) Uani 1 1 d . .
H38A H 0.1128 0.0834 -0.0836 0.097 Uiso 1 1 calc R U
H38B H 0.1432 -0.0210 -0.0571 0.097 Uiso 1 1 calc R U
H38C H 0.1776 0.0108 -0.1559 0.097 Uiso 1 1 calc R U
C39 C 0.9539(5) 0.7586(4) 0.4945(4) 0.0606(13) Uani 1 1 d . .
H39A H 0.9843 0.6929 0.4853 0.073 Uiso 1 1 calc R U
H39B H 0.8736 0.7393 0.5061 0.073 Uiso 1 1 calc R U
C40 C 1.1636(4) 0.9009(4) 0.4746(4) 0.0531(12) Uani 1 1 d . .
H40 H 1.2374 0.9391 0.4677 0.064 Uiso 1 1 calc R U
C41 C 0.7982(4) 0.3867(4) 0.3596(4) 0.0541(12) Uani 1 1 d . .
H41A H 0.8397 0.4654 0.3773 0.081 Uiso 1 1 calc R U
H41B H 0.8595 0.3484 0.3757 0.081 Uiso 1 1 calc R U
H41C H 0.7449 0.3802 0.4051 0.081 Uiso 1 1 calc R U
C43 C 0.4093(6) 0.7593(5) 0.4804(4) 0.0754(19) Uani 1 1 d . .
H43A H 0.3738 0.7651 0.5414 0.091 Uiso 1 1 calc R U
H43B H 0.3468 0.7590 0.4147 0.091 Uiso 1 1 calc R U
C44 C 0.5273(9) 0.8619(4) 0.5185(6) 0.109(2) Uani 1 1 d . U
H44A H 0.5341 0.8777 0.4512 0.131 Uiso 1 1 calc R U
H44B H 0.5132 0.9273 0.5674 0.131 Uiso 1 1 calc R U
C45 C 0.6611(5) 0.7599(5) 0.5872(5) 0.0739(15) Uani 1 1 d . .
H45 H 0.7418 0.7590 0.6206 0.089 Uiso 1 1 calc R U
C47 C 1.0470(5) 0.8590(5) 0.5987(4) 0.0686(15) Uani 1 1 d . .
H47A H 1.0041 0.9134 0.6239 0.082 Uiso 1 1 calc R U
H47B H 1.0749 0.8317 0.6600 0.082 Uiso 1 1 calc R U
C19 C 0.0651(5) 0.2996(4) 0.2138(4) 0.0603(13) Uani 1 1 d . .
H19 H 0.0866 0.2378 0.2269 0.072 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'
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
O1 Ti1 O6 102.19(10) . .
O1 Ti1 O5 99.89(9) . .
O6 Ti1 O5 102.42(9) . .
O1 Ti1 O7 94.80(9) . .
O6 Ti1 O7 88.80(9) . .
O5 Ti1 O7 159.08(9) . .
O1 Ti1 O10 93.02(9) . .
O6 Ti1 O10 160.19(9) . .
O5 Ti1 O10 87.15(9) . .
O7 Ti1 O10 77.23(9) . .
O1 Ti1 O3 177.40(9) . .
O6 Ti1 O3 78.23(8) . .
O5 Ti1 O3 77.52(8) . .
O7 Ti1 O3 87.77(8) . .
O10 Ti1 O3 87.14(8) . .
O1 Ti1 Ti3 141.23(8) . .
O6 Ti1 Ti3 98.49(7) . .
O5 Ti1 Ti3 43.25(6) . .
O7 Ti1 Ti3 118.20(6) . .
O10 Ti1 Ti3 76.50(6) . .
O3 Ti1 Ti3 36.36(6) . .
O1 Ti1 Ti2 143.84(8) . .
O6 Ti1 Ti2 43.00(6) . .
O5 Ti1 Ti2 98.03(6) . .
O7 Ti1 Ti2 78.08(6) . .
O10 Ti1 Ti2 119.07(6) . .
O3 Ti1 Ti2 37.23(6) . .
Ti3 Ti1 Ti2 68.156(19) . .
O4 Ti2 O5 101.84(10) . 2_665
O4 Ti2 O3 100.38(10) . .
O5 Ti2 O3 101.79(9) 2_665 .
O4 Ti2 O11 94.70(10) . .
O5 Ti2 O11 89.05(9) 2_665 .
O3 Ti2 O11 159.11(10) . .
O4 Ti2 O8 92.72(9) . .
O5 Ti2 O8 161.49(9) 2_665 .
O3 Ti2 O8 86.55(9) . .
O11 Ti2 O8 78.31(9) . .
O4 Ti2 O6 177.24(10) . .
O5 Ti2 O6 77.97(8) 2_665 .
O3 Ti2 O6 77.01(8) . .
O11 Ti2 O6 88.05(9) . .
O8 Ti2 O6 88.04(8) . .
O4 Ti2 Ti1 141.46(8) . .
O5 Ti2 Ti1 97.65(6) 2_665 .
O3 Ti2 Ti1 42.70(6) . .
O11 Ti2 Ti1 118.70(7) . .
O8 Ti2 Ti1 77.18(6) . .
O6 Ti2 Ti1 36.26(6) . .
O4 Ti2 Ti3 143.08(8) . 2_665
O5 Ti2 Ti3 42.56(6) 2_665 2_665
O3 Ti2 Ti3 97.45(6) . 2_665
O11 Ti2 Ti3 78.41(6) . 2_665
O8 Ti2 Ti3 120.51(6) . 2_665
O6 Ti2 Ti3 37.42(6) . 2_665
Ti1 Ti2 Ti3 67.938(18) . 2_665
O2 Ti3 O3 102.14(9) . .
O2 Ti3 O6 96.93(9) . 2_665
O3 Ti3 O6 103.48(9) . 2_665
O2 Ti3 O12 95.54(9) . .
O3 Ti3 O12 87.63(9) . .
O6 Ti3 O12 161.12(9) 2_665 .
O2 Ti3 O9 94.00(10) . .
O3 Ti3 O9 159.42(10) . .
O6 Ti3 O9 86.94(9) 2_665 .
O12 Ti3 O9 78.09(9) . .
O2 Ti3 O5 173.96(9) . .
O3 Ti3 O5 78.21(8) . .
O6 Ti3 O5 77.18(8) 2_665 .
O12 Ti3 O5 90.50(8) . .
O9 Ti3 O5 87.09(9) . .
O2 Ti3 Ti1 144.13(7) . .
O3 Ti3 Ti1 42.74(6) . .
O6 Ti3 Ti1 98.78(6) 2_665 .
O12 Ti3 Ti1 78.90(7) . .
O9 Ti3 Ti1 118.81(7) . .
O5 Ti3 Ti1 37.59(6) . .
O2 Ti3 Ti2 138.54(7) . 2_665
O3 Ti3 Ti2 98.69(6) . 2_665
O6 Ti3 Ti2 43.05(6) 2_665 2_665
O12 Ti3 Ti2 120.90(6) . 2_665
O9 Ti3 Ti2 76.68(6) . 2_665
O5 Ti3 Ti2 36.10(6) . 2_665
Ti1 Ti3 Ti2 68.553(18) . 2_665
C13 O1 Ti1 152.5(2) . .
C18 O2 Ti3 145.5(2) . .
Ti3 O3 Ti2 133.81(12) . .
Ti3 O3 Ti1 100.89(9) . .
Ti2 O3 Ti1 100.07(9) . .
C29 O4 Ti2 157.6(2) . .
Ti2 O5 Ti1 135.08(12) 2_665 .
Ti2 O5 Ti3 101.34(9) 2_665 .
Ti1 O5 Ti3 99.15(9) . .
Ti1 O6 Ti3 133.09(11) . 2_665
Ti1 O6 Ti2 100.75(9) . .
Ti3 O6 Ti2 99.53(9) 2_665 .
C14 O7 Ti1 130.3(2) . .
C14 O8 Ti2 130.14(19) . .
C20 O9 Ti3 130.0(2) . .
C15 O10 Ti1 130.2(2) . .
C20 O11 Ti2 129.7(2) 2_665 .
C15 O12 Ti3 129.2(2) . .
O1 C13 C27 109.3(3) . .
O1 C13 C24 108.8(3) . .
C27 C13 C24 113.1(3) . .
O8 C14 O7 123.9(3) . .
O8 C14 C16 118.1(3) . .
O7 C14 C16 117.9(3) . .
O12 C15 O10 124.3(3) . .
O12 C15 C25 117.8(3) . .
O10 C15 C25 117.8(3) . .
C14 C16 C17 113.3(3) . .
C14 C16 C22 111.0(3) . .
C17 C16 C22 110.3(3) . .
C31 C17 C16 111.9(3) . .
O2 C18 C33 109.3(3) . .
O2 C18 C41 108.6(3) . .
C33 C18 C41 113.7(3) . .
O11 C20 O9 125.0(3) 2_665 .
O11 C20 C37 116.8(3) 2_665 .
O9 C20 C37 118.1(3) . .
C19 C22 C16 111.7(3) . .
C45 C23 C25 113.8(4) . .
C23 C25 C43 110.1(4) . .
C23 C25 C15 112.9(3) . .
C43 C25 C15 111.8(3) . .
C19 C28 C31 123.2(4) . .
O4 C29 C30 109.7(3) . .
O4 C29 C38 108.0(3) . .
C30 C29 C38 114.7(4) . .
C28 C31 C17 117.8(4) . .
C40 C32 C47 123.0(4) . .
C40 C34 C37 110.6(3) . .
C45 C35 C44 124.6(6) . .
C39 C37 C20 116.7(4) . .
C39 C37 C34 115.8(4) . .
C20 C37 C34 112.3(3) . .
C37 C39 C47 110.5(4) . .
C32 C40 C34 123.4(4) . .
C25 C43 C44 109.6(5) . .
C35 C44 C43 118.5(5) . .
C35 C45 C23 119.7(6) . .
C32 C47 C39 114.0(4) . .
C28 C19 C22 120.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.767(2) .
Ti1 O6 1.871(2) .
Ti1 O5 1.914(2) .
Ti1 O7 2.044(2) .
Ti1 O10 2.079(2) .
Ti1 O3 2.141(2) .
Ti1 Ti3 3.0980(8) .
Ti1 Ti2 3.1087(8) .
Ti2 O4 1.764(2) .
Ti2 O5 1.873(2) 2_665
Ti2 O3 1.910(2) .
Ti2 O11 2.033(2) .
Ti2 O8 2.079(2) .
Ti2 O6 2.158(2) .
Ti2 Ti3 3.1173(7) 2_665
Ti3 O2 1.768(2) .
Ti3 O3 1.870(2) .
Ti3 O6 1.921(2) 2_665
Ti3 O12 2.039(2) .
Ti3 O9 2.067(2) .
Ti3 O5 2.150(2) .
Ti3 Ti2 3.1173(7) 2_665
O1 C13 1.424(4) .
O2 C18 1.414(4) .
O4 C29 1.413(4) .
O5 Ti2 1.873(2) 2_665
O6 Ti3 1.921(2) 2_665
O7 C14 1.266(4) .
O8 C14 1.258(4) .
O9 C20 1.265(4) .
O10 C15 1.260(4) .
O11 C20 1.254(4) 2_665
O12 C15 1.260(4) .
C13 C27 1.503(5) .
C13 C24 1.513(5) .
C14 C16 1.513(4) .
C15 C25 1.525(5) .
C16 C17 1.533(5) .
C16 C22 1.538(4) .
C17 C31 1.502(6) .
C18 C33 1.500(5) .
C18 C41 1.505(6) .
C20 O11 1.254(4) 2_665
C20 C37 1.513(5) .
C22 C19 1.466(6) .
C23 C45 1.483(6) .
C23 C25 1.514(6) .
C25 C43 1.519(5) .
C28 C19 1.385(6) .
C28 C31 1.415(6) .
C29 C30 1.486(6) .
C29 C38 1.507(6) .
C32 C40 1.318(6) .
C32 C47 1.464(6) .
C34 C40 1.504(6) .
C34 C37 1.522(5) .
C35 C45 1.324(9) .
C35 C44 1.386(11) .
C37 C39 1.426(6) .
C39 C47 1.534(6) .
C43 C44 1.547(10) .
