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#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330069.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_4330069
loop_
_publ_author_name
'Yin-Yin Wu'
'Wen Luo'
'Yu-Hong Wang'
'Ya-Yang Pu'
'Xiang Zhang'
'Li-Sheng You'
'Qin-Yu Zhu'
'Jie Dai'
_publ_section_title
;
 Titanium-oxo-Clusters with Dicarboxylates: Single-Crystal Structure and
 Photochromic Effect
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8982
_journal_page_last               8988
_journal_paper_doi               10.1021/ic301092b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C68 H100 O30 Ti6'
_chemical_formula_weight         1684.88
_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                95.939(2)
_cell_angle_beta                 102.390(2)
_cell_angle_gamma                107.205(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9658(12)
_cell_length_b                   13.3174(14)
_cell_length_c                   15.1216(15)
_cell_measurement_reflns_used    8048
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2027.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19526
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.7838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0952P)²+1.1334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                7307
_reflns_number_total             9131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301092b_si_002_1.cif
_cod_data_source_block           l
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4330069
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ti1 Ti 0.77366(6) 0.16280(5) 0.77618(4) 0.03692(17) Uani 1 1 d .
Ti2 Ti 0.50257(5) -0.08411(4) 0.41944(3) 0.02708(14) Uani 1 1 d .
Ti3 Ti 0.39298(5) 0.07237(4) 0.32635(4) 0.03001(15) Uani 1 1 d .
O1 O 0.9378(2) 0.2056(2) 0.84608(16) 0.0501(6) Uani 1 1 d .
O2 O 0.7311(3) 0.2811(2) 0.80015(17) 0.0510(6) Uani 1 1 d .
O3 O 0.8457(2) 0.21224(19) 0.66672(15) 0.0413(5) Uani 1 1 d .
O4 O 0.6612(2) 0.18541(17) 0.55634(14) 0.0320(5) Uani 1 1 d .
O5 O 0.5743(2) -0.18312(18) 0.39521(15) 0.0363(5) Uani 1 1 d U
O6 O 0.5603(2) -0.04611(16) 0.55388(13) 0.0280(4) Uani 1 1 d .
O7 O 0.6748(2) 0.03201(17) 0.41697(14) 0.0318(5) Uani 1 1 d .
O8 O 0.5950(2) 0.14149(18) 0.33746(14) 0.0347(5) Uani 1 1 d .
O9 O 0.4090(2) -0.07807(17) 0.30160(13) 0.0305(4) Uani 1 1 d .
O10 O 0.3778(2) 0.20000(18) 0.34997(16) 0.0384(5) Uani 1 1 d .
O11 O 0.2113(2) -0.01596(18) 0.28311(15) 0.0365(5) Uani 1 1 d .
O12 O 0.2825(2) -0.0893(2) 0.12178(15) 0.0437(6) Uani 1 1 d .
O13 O 0.3944(2) 0.08037(19) 0.18842(14) 0.0380(5) Uani 1 1 d .
O14 O 0.5661(3) 0.2855(2) 0.1074(2) 0.0576(7) Uani 1 1 d .
O15 O 0.3549(3) 0.2627(3) 0.1095(2) 0.0602(7) Uani 1 1 d .
C1 C 1.0526(5) 0.2172(5) 0.9170(3) 0.0779(15) Uani 1 1 d .
H1 H 1.0744 0.1505 0.9074 0.094 Uiso 1 1 calc R
C2 C 1.0255(6) 0.2268(8) 1.0073(4) 0.163(5) Uani 1 1 d .
H2A H 0.9942 0.2871 1.0165 0.244 Uiso 1 1 calc R
H2B H 1.1058 0.2379 1.0547 0.244 Uiso 1 1 calc R
H2C H 0.9585 0.1619 1.0108 0.244 Uiso 1 1 calc R
C3 C 1.1636(5) 0.3036(5) 0.9069(4) 0.0912(18) Uani 1 1 d .
H3A H 1.1744 0.2910 0.8452 0.137 Uiso 1 1 calc R
H3B H 1.2435 0.3065 0.9513 0.137 Uiso 1 1 calc R
H3C H 1.1470 0.3708 0.9175 0.137 Uiso 1 1 calc R
C4 C 0.7956(8) 0.3876(4) 0.8426(4) 0.100(2) Uani 1 1 d .
H4 H 0.8761 0.3840 0.8850 0.120 Uiso 1 1 calc R
C5 C 0.7333(12) 0.4231(8) 0.9014(8) 0.232(6) Uani 1 1 d U
H5A H 0.6392 0.3844 0.8808 0.348 Uiso 1 1 calc R
H5B H 0.7483 0.4988 0.9026 0.348 Uiso 1 1 calc R
H5C H 0.7679 0.4115 0.9627 0.348 Uiso 1 1 calc R
C6 C 0.8488(9) 0.4543(5) 0.7825(6) 0.134(3) Uani 1 1 d .
H6A H 0.7771 0.4590 0.7345 0.201 Uiso 1 1 calc R
H6B H 0.9050 0.4240 0.7548 0.201 Uiso 1 1 calc R
H6C H 0.9003 0.5252 0.8173 0.201 Uiso 1 1 calc R
C7 C 0.8650(3) 0.2506(3) 0.5210(2) 0.0334(7) Uani 1 1 d .
C8 C 0.8151(3) 0.2086(3) 0.4263(2) 0.0335(7) Uani 1 1 d .
C9 C 0.8874(3) 0.2506(3) 0.3664(2) 0.0424(8) Uani 1 1 d .
H9 H 0.8554 0.2232 0.3030 0.051 Uiso 1 1 calc R
C10 C 1.0066(4) 0.3330(3) 0.3993(3) 0.0538(10) Uani 1 1 d .
H10 H 1.0543 0.3613 0.3577 0.065 Uiso 1 1 calc R
C11 C 1.0563(4) 0.3739(3) 0.4917(3) 0.0534(10) Uani 1 1 d .
H11 H 1.1373 0.4298 0.5134 0.064 Uiso 1 1 calc R
C12 C 0.9856(3) 0.3318(3) 0.5525(3) 0.0450(8) Uani 1 1 d .
H12 H 1.0198 0.3586 0.6159 0.054 Uiso 1 1 calc R
C14 C 0.6850(3) 0.1207(2) 0.39118(19) 0.0297(6) Uani 1 1 d .
C13 C 0.7854(3) 0.2126(2) 0.5866(2) 0.0323(6) Uani 1 1 d .
C15 C 0.6337(7) -0.2388(4) 0.3473(6) 0.112(2) Uani 1 1 d U
H15 H 0.5872 -0.2382 0.2836 0.134 Uiso 1 1 calc R
C16 C 0.5960(7) -0.3501(4) 0.3458(4) 0.099(2) Uani 1 1 d U
H16A H 0.6493 -0.3644 0.3999 0.148 Uiso 1 1 calc R
H16B H 0.6093 -0.3852 0.2910 0.148 Uiso 1 1 calc R
H16C H 0.5035 -0.3770 0.3456 0.148 Uiso 1 1 calc R
C17 C 0.7699(5) -0.1761(5) 0.3478(4) 0.0888(17) Uani 1 1 d U
H17A H 0.7719 -0.1063 0.3336 0.133 Uiso 1 1 calc R
H17B H 0.7988 -0.2132 0.3020 0.133 Uiso 1 1 calc R
H17C H 0.8283 -0.1676 0.4081 0.133 Uiso 1 1 calc R
C18 C 0.4019(6) 0.3048(4) 0.3898(4) 0.0851(17) Uani 1 1 d .
H18 H 0.3620 0.2983 0.4426 0.102 Uiso 1 1 calc R
C19 C 0.5440(5) 0.3632(3) 0.4326(3) 0.0670(12) Uani 1 1 d .
H19A H 0.5772 0.3272 0.4801 0.101 Uiso 1 1 calc R
H19B H 0.5550 0.4357 0.4596 0.101 Uiso 1 1 calc R
H19C H 0.5929 0.3650 0.3860 0.101 Uiso 1 1 calc R
C20 C 0.3288(5) 0.3608(4) 0.3317(4) 0.0824(16) Uani 1 1 d .
H20A H 0.3677 0.3766 0.2808 0.124 Uiso 1 1 calc R
H20B H 0.3333 0.4269 0.3680 0.124 Uiso 1 1 calc R
H20C H 0.2373 0.3158 0.3081 0.124 Uiso 1 1 calc R
C21 C 0.0879(4) 0.0020(3) 0.2844(3) 0.0527(10) Uani 1 1 d .
H21 H 0.0166 -0.0681 0.2661 0.063 Uiso 1 1 calc R
C22 C 0.0940(5) 0.0486(4) 0.3824(3) 0.0740(14) Uani 1 1 d .
H22A H 0.1153 0.0016 0.4237 0.111 Uiso 1 1 calc R
H22B H 0.0090 0.0554 0.3847 0.111 Uiso 1 1 calc R
H22C H 0.1615 0.1184 0.4012 0.111 Uiso 1 1 calc R
C23 C 0.0598(5) 0.0702(4) 0.2144(4) 0.0795(15) Uani 1 1 d .
H23A H 0.1233 0.1417 0.2343 0.119 Uiso 1 1 calc R
H23B H -0.0287 0.0734 0.2083 0.119 Uiso 1 1 calc R
H23C H 0.0669 0.0394 0.1555 0.119 Uiso 1 1 calc R
C24 C 0.3548(3) 0.0311(3) 0.0270(2) 0.0395(7) Uani 1 1 d .
C25 C 0.3220(3) -0.0547(3) -0.0457(2) 0.0455(8) Uani 1 1 d .
H25 H 0.2858 -0.1250 -0.0367 0.055 Uiso 1 1 calc R
C26 C 0.3428(4) -0.0359(4) -0.1306(2) 0.0521(10) Uani 1 1 d .
H26 H 0.3202 -0.0937 -0.1791 0.063 Uiso 1 1 calc R
C27 C 0.3961(4) 0.0661(4) -0.1442(3) 0.0579(11) Uani 1 1 d .
H27 H 0.4121 0.0780 -0.2015 0.069 Uiso 1 1 calc R
C29 C 0.4057(4) 0.1352(3) 0.0120(2) 0.0432(8) Uani 1 1 d .
C28 C 0.4265(4) 0.1517(4) -0.0742(3) 0.0546(10) Uani 1 1 d .
H28 H 0.4615 0.2217 -0.0846 0.066 Uiso 1 1 calc R
C30 C 0.3427(3) 0.0063(3) 0.1195(2) 0.0377(7) Uani 1 1 d .
C31 C 0.4363(4) 0.2319(3) 0.0829(2) 0.0487(9) Uani 1 1 d .
C32 C 0.6077(5) 0.3904(4) 0.1666(3) 0.0693(12) Uani 1 1 d .
H32 H 0.5586 0.3859 0.2147 0.083 Uiso 1 1 calc R
C33 C 0.7503(7) 0.4154(6) 0.2102(6) 0.129(3) Uani 1 1 d .
H33A H 0.7616 0.3687 0.2541 0.194 Uiso 1 1 calc R
H33B H 0.7871 0.4892 0.2417 0.194 Uiso 1 1 calc R
H33C H 0.7955 0.4049 0.1632 0.194 Uiso 1 1 calc R
C34 C 0.5781(6) 0.4690(4) 0.1089(4) 0.0856(16) Uani 1 1 d .
H34A H 0.6203 0.4689 0.0587 0.128 Uiso 1 1 calc R
H34B H 0.6114 0.5398 0.1464 0.128 Uiso 1 1 calc R
H34C H 0.4833 0.4493 0.0841 0.128 Uiso 1 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'
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 O2 99.92(13) . .
O1 Ti1 O9 165.80(11) . 2_656
O2 Ti1 O9 93.48(11) . 2_656
O1 Ti1 O12 87.61(11) . 2_656
O2 Ti1 O12 98.82(11) . 2_656
O9 Ti1 O12 85.68(9) 2_656 2_656
O1 Ti1 O3 89.22(10) . .
O2 Ti1 O3 92.95(11) . .
O9 Ti1 O3 94.82(9) 2_656 .
O12 Ti1 O3 168.17(11) 2_656 .
O1 Ti1 O11 92.70(11) . 2_656
O2 Ti1 O11 165.97(11) . 2_656
O9 Ti1 O11 74.55(8) 2_656 2_656
O12 Ti1 O11 87.75(10) 2_656 2_656
O3 Ti1 O11 81.02(9) . 2_656
O1 Ti1 Ti3 126.12(10) . 2_656
O2 Ti1 Ti3 133.09(9) . 2_656
O9 Ti1 Ti3 39.95(6) 2_656 2_656
O12 Ti1 Ti3 76.92(7) 2_656 2_656
O3 Ti1 Ti3 95.88(7) . 2_656
O11 Ti1 Ti3 36.45(6) 2_656 2_656
O5 Ti2 O9 102.15(10) . .
O5 Ti2 O6 103.05(9) . .
O9 Ti2 O6 154.74(9) . .
O5 Ti2 O4 95.73(10) . 2_656
O9 Ti2 O4 92.14(9) . 2_656
O6 Ti2 O4 83.59(9) . 2_656
O5 Ti2 O7 89.30(9) . .
O9 Ti2 O7 94.78(9) . .
O6 Ti2 O7 87.34(9) . .
O4 Ti2 O7 170.42(8) 2_656 .
O5 Ti2 O6 172.80(10) . 2_656
O9 Ti2 O6 77.99(8) . 2_656
O6 Ti2 O6 77.24(9) . 2_656
O4 Ti2 O6 91.45(8) 2_656 2_656
O7 Ti2 O6 83.53(8) . 2_656
O5 Ti2 Ti3 140.10(8) . .
O9 Ti2 Ti3 42.32(6) . .
O6 Ti2 Ti3 114.22(6) . .
O4 Ti2 Ti3 101.88(6) 2_656 .
O7 Ti2 Ti3 79.06(6) . .
O6 Ti2 Ti3 37.64(5) 2_656 .
O5 Ti2 Ti2 142.56(8) . 2_656
O9 Ti2 Ti2 115.09(7) . 2_656
O6 Ti2 Ti2 40.00(6) . 2_656
O4 Ti2 Ti2 86.99(6) 2_656 2_656
O7 Ti2 Ti2 84.08(6) . 2_656
O6 Ti2 Ti2 37.24(5) 2_656 2_656
Ti3 Ti2 Ti2 74.49(2) . 2_656
O10 Ti3 O6 100.25(10) . 2_656
O10 Ti3 O11 101.44(11) . .
O6 Ti3 O11 102.53(9) 2_656 .
O10 Ti3 O9 178.53(10) . .
O6 Ti3 O9 78.52(8) 2_656 .
O11 Ti3 O9 78.10(9) . .
O10 Ti3 O8 90.61(10) . .
O6 Ti3 O8 87.64(8) 2_656 .
O11 Ti3 O8 162.42(9) . .
O9 Ti3 O8 90.15(9) . .
O10 Ti3 O13 94.35(10) . .
O6 Ti3 O13 159.80(9) 2_656 .
O11 Ti3 O13 88.01(9) . .
O9 Ti3 O13 87.03(9) . .
O8 Ti3 O13 78.27(9) . .
O10 Ti3 Ti2 141.27(8) . .
O6 Ti3 Ti2 42.75(6) 2_656 .
O11 Ti3 Ti2 98.66(7) . .
O9 Ti3 Ti2 37.76(6) . .
O8 Ti3 Ti2 78.99(6) . .
O13 Ti3 Ti2 119.21(7) . .
O10 Ti3 Ti1 141.21(8) . 2_656
O6 Ti3 Ti1 99.28(7) 2_656 2_656
O11 Ti3 Ti1 41.36(7) . 2_656
O9 Ti3 Ti1 38.70(6) . 2_656
O8 Ti3 Ti1 123.42(7) . 2_656
O13 Ti3 Ti1 77.17(7) . 2_656
Ti2 Ti3 Ti1 70.33(2) . 2_656
C1 O1 Ti1 163.1(3) . .
C4 O2 Ti1 137.8(4) . .
C13 O3 Ti1 130.2(2) . .
C13 O4 Ti2 138.0(2) . 2_656
C15 O5 Ti2 156.9(3) . .
Ti3 O6 Ti2 155.19(12) 2_656 .
Ti3 O6 Ti2 99.61(9) 2_656 2_656
Ti2 O6 Ti2 102.76(9) . 2_656
C14 O7 Ti2 126.90(19) . .
C14 O8 Ti3 124.47(19) . .
Ti2 O9 Ti1 132.30(11) . 2_656
Ti2 O9 Ti3 99.92(9) . .
Ti1 O9 Ti3 101.35(9) 2_656 .
C18 O10 Ti3 161.9(3) . .
C21 O11 Ti3 133.5(2) . .
C21 O11 Ti1 124.3(2) . 2_656
Ti3 O11 Ti1 102.19(10) . 2_656
C30 O12 Ti1 132.4(2) . 2_656
C30 O13 Ti3 128.0(2) . .
C31 O14 C32 116.1(3) . .
O1 C1 C3 109.7(4) . .
O1 C1 C2 110.8(5) . .
C3 C1 C2 114.9(5) . .
O1 C1 H1 107.0 . .
C3 C1 H1 107.0 . .
C2 C1 H1 107.0 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 O2 113.1(6) . .
C5 C4 C6 120.0(8) . .
O2 C4 C6 113.3(5) . .
C5 C4 H4 102.5 . .
O2 C4 H4 102.5 . .
C6 C4 H4 102.5 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C12 C7 C8 119.7(3) . .
C12 C7 C13 120.0(3) . .
C8 C7 C13 120.2(3) . .
C9 C8 C7 118.9(3) . .
C9 C8 C14 120.7(3) . .
C7 C8 C14 120.4(3) . .
C8 C9 C10 120.4(3) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 121.1(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 119.1(3) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 C7 120.9(3) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
O8 C14 O7 125.3(3) . .
O8 C14 C8 116.8(3) . .
O7 C14 C8 117.9(3) . .
O3 C13 O4 125.5(3) . .
O3 C13 C7 118.0(3) . .
O4 C13 C7 116.5(3) . .
O5 C15 C16 116.6(5) . .
O5 C15 C17 113.6(5) . .
C16 C15 C17 121.4(5) . .
O5 C15 H15 99.7 . .
C16 C15 H15 99.7 . .
C17 C15 H15 99.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O10 C18 C20 113.4(4) . .
O10 C18 C19 113.0(4) . .
C20 C18 C19 116.5(5) . .
O10 C18 H18 104.1 . .
C20 C18 H18 104.1 . .
C19 C18 H18 104.1 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O11 C21 C23 109.2(3) . .
O11 C21 C22 109.1(3) . .
C23 C21 C22 114.3(4) . .
O11 C21 H21 108.0 . .
C23 C21 H21 108.0 . .
C22 C21 H21 108.0 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C29 C24 C25 119.2(3) . .
C29 C24 C30 122.6(3) . .
C25 C24 C30 118.1(3) . .
C26 C25 C24 120.2(4) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 120.4(4) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.3(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C24 C29 C28 119.4(4) . .
C24 C29 C31 123.4(3) . .
C28 C29 C31 117.2(3) . .
C27 C28 C29 120.5(4) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
O12 C30 O13 125.2(3) . .
O12 C30 C24 116.1(3) . .
O13 C30 C24 118.7(3) . .
O15 C31 O14 124.2(4) . .
O15 C31 C29 125.0(4) . .
O14 C31 C29 110.5(3) . .
O14 C32 C33 105.7(5) . .
O14 C32 C34 108.7(4) . .
C33 C32 C34 113.7(5) . .
O14 C32 H32 109.6 . .
C33 C32 H32 109.6 . .
C34 C32 H32 109.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.770(2) .
Ti1 O2 1.795(3) .
Ti1 O9 2.011(2) 2_656
Ti1 O12 2.020(2) 2_656
Ti1 O3 2.068(2) .
Ti1 O11 2.132(2) 2_656
Ti1 Ti3 3.1536(8) 2_656
Ti2 O5 1.769(2) .
Ti2 O9 1.879(2) .
Ti2 O6 1.958(2) .
Ti2 O4 2.032(2) 2_656
Ti2 O7 2.067(2) .
Ti2 O6 2.080(2) 2_656
Ti2 Ti3 3.0217(8) .
Ti2 Ti2 3.1562(10) 2_656
Ti3 O10 1.764(2) .
Ti3 O6 1.872(2) 2_656
Ti3 O11 1.917(2) .
Ti3 O9 2.065(2) .
Ti3 O8 2.094(2) .
Ti3 O13 2.102(2) .
Ti3 Ti1 3.1536(8) 2_656
O1 C1 1.425(5) .
O2 C4 1.396(6) .
O3 C13 1.251(4) .
O4 C13 1.266(4) .
O4 Ti2 2.032(2) 2_656
O5 C15 1.370(5) .
O6 Ti3 1.872(2) 2_656
O6 Ti2 2.080(2) 2_656
O7 C14 1.264(4) .
O8 C14 1.255(4) .
O9 Ti1 2.011(2) 2_656
O10 C18 1.386(5) .
O11 C21 1.446(4) .
O11 Ti1 2.132(2) 2_656
O12 C30 1.257(4) .
O12 Ti1 2.020(2) 2_656
O13 C30 1.258(4) .
O14 C31 1.338(5) .
O14 C32 1.466(5) .
O15 C31 1.209(5) .
C1 C3 1.455(7) .
C1 C2 1.460(8) .
C1 H1 0.9900 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 C5 1.358(9) .
C4 C6 1.430(9) .
C4 H4 0.9900 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 C12 1.386(5) .
C7 C8 1.407(4) .
C7 C13 1.488(4) .
C8 C9 1.384(4) .
C8 C14 1.498(4) .
C9 C10 1.385(5) .
C9 H9 0.9400 .
C10 C11 1.373(6) .
C10 H10 0.9400 .
C11 C12 1.384(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C15 C16 1.413(7) .
C15 C17 1.477(8) .
C15 H15 0.9900 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 C20 1.468(7) .
C18 C19 1.483(7) .
C18 H18 0.9900 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 C23 1.505(6) .
C21 C22 1.526(6) .
C21 H21 0.9900 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C24 C29 1.395(5) .
C24 C25 1.403(5) .
C24 C30 1.495(4) .
C25 C26 1.386(5) .
C25 H25 0.9400 .
C26 C27 1.368(6) .
C26 H26 0.9400 .
C27 C28 1.380(6) .
C27 H27 0.9400 .
C29 C28 1.400(5) .
C29 C31 1.491(6) .
C28 H28 0.9400 .
C32 C33 1.481(8) .
C32 C34 1.494(7) .
C32 H32 0.9900 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Ti2 Ti3 O10 -147.50(17) . .
O9 Ti2 Ti3 O10 178.21(16) . .
O6 Ti2 Ti3 O10 10.01(15) . .
O4 Ti2 Ti3 O10 98.26(14) 2_656 .
O7 Ti2 Ti3 O10 -72.02(14) . .
O6 Ti2 Ti3 O10 21.58(15) 2_656 .
Ti2 Ti2 Ti3 O10 14.81(13) 2_656 .
O5 Ti2 Ti3 O6 -169.08(15) . 2_656
O9 Ti2 Ti3 O6 156.64(13) . 2_656
O6 Ti2 Ti3 O6 -11.57(16) . 2_656
O4 Ti2 Ti3 O6 76.68(11) 2_656 2_656
O7 Ti2 Ti3 O6 -93.59(11) . 2_656
Ti2 Ti2 Ti3 O6 -6.76(9) 2_656 2_656
O5 Ti2 Ti3 O11 91.80(14) . .
O9 Ti2 Ti3 O11 57.51(12) . .
O6 Ti2 Ti3 O11 -110.70(10) . .
O4 Ti2 Ti3 O11 -22.44(9) 2_656 .
O7 Ti2 Ti3 O11 167.28(9) . .
O6 Ti2 Ti3 O11 -99.13(12) 2_656 .
Ti2 Ti2 Ti3 O11 -105.89(7) 2_656 .
O5 Ti2 Ti3 O9 34.29(15) . .
O6 Ti2 Ti3 O9 -168.21(12) . .
O4 Ti2 Ti3 O9 -79.95(11) 2_656 .
O7 Ti2 Ti3 O9 109.77(11) . .
O6 Ti2 Ti3 O9 -156.64(13) 2_656 .
Ti2 Ti2 Ti3 O9 -163.40(10) 2_656 .
O5 Ti2 Ti3 O8 -70.52(14) . .
O9 Ti2 Ti3 O8 -104.81(11) . .
O6 Ti2 Ti3 O8 86.98(9) . .
O4 Ti2 Ti3 O8 175.24(8) 2_656 .
O7 Ti2 Ti3 O8 4.96(8) . .
O6 Ti2 Ti3 O8 98.55(11) 2_656 .
Ti2 Ti2 Ti3 O8 91.79(6) 2_656 .
O5 Ti2 Ti3 O13 -0.77(15) . .
O9 Ti2 Ti3 O13 -35.06(12) . .
O6 Ti2 Ti3 O13 156.73(10) . .
O4 Ti2 Ti3 O13 -115.01(10) 2_656 .
O7 Ti2 Ti3 O13 74.71(9) . .
O6 Ti2 Ti3 O13 168.30(12) 2_656 .
Ti2 Ti2 Ti3 O13 161.54(8) 2_656 .
O5 Ti2 Ti3 Ti1 61.19(12) . 2_656
O9 Ti2 Ti3 Ti1 26.90(9) . 2_656
O6 Ti2 Ti3 Ti1 -141.31(7) . 2_656
O4 Ti2 Ti3 Ti1 -53.05(6) 2_656 2_656
O7 Ti2 Ti3 Ti1 136.67(6) . 2_656
O6 Ti2 Ti3 Ti1 -129.73(9) 2_656 2_656
Ti2 Ti2 Ti3 Ti1 -136.50(2) 2_656 2_656
O2 Ti1 O1 C1 111.8(11) . .
O9 Ti1 O1 C1 -48.6(13) 2_656 .
O12 Ti1 O1 C1 13.3(11) 2_656 .
O3 Ti1 O1 C1 -155.4(11) . .
O11 Ti1 O1 C1 -74.4(11) 2_656 .
Ti3 Ti1 O1 C1 -58.6(12) 2_656 .
O1 Ti1 O2 C4 12.0(5) . .
O9 Ti1 O2 C4 -172.7(5) 2_656 .
O12 Ti1 O2 C4 101.1(5) 2_656 .
O3 Ti1 O2 C4 -77.7(5) . .
O11 Ti1 O2 C4 -141.7(5) 2_656 .
Ti3 Ti1 O2 C4 -178.6(4) 2_656 .
O1 Ti1 O3 C13 -176.8(3) . .
O2 Ti1 O3 C13 -76.9(3) . .
O9 Ti1 O3 C13 16.8(3) 2_656 .
O12 Ti1 O3 C13 108.8(5) 2_656 .
O11 Ti1 O3 C13 90.3(3) 2_656 .
Ti3 Ti1 O3 C13 56.9(3) 2_656 .
O9 Ti2 O5 C15 37.9(10) . .
O6 Ti2 O5 C15 -144.0(9) . .
O4 Ti2 O5 C15 131.3(9) 2_656 .
O7 Ti2 O5 C15 -56.9(10) . .
O6 Ti2 O5 C15 -52.5(13) 2_656 .
Ti3 Ti2 O5 C15 15.1(10) . .
Ti2 Ti2 O5 C15 -136.2(9) 2_656 .
O5 Ti2 O6 Ti3 -33.5(3) . 2_656
O9 Ti2 O6 Ti3 142.3(2) . 2_656
O4 Ti2 O6 Ti3 60.9(3) 2_656 2_656
O7 Ti2 O6 Ti3 -122.2(3) . 2_656
O6 Ti2 O6 Ti3 153.9(3) 2_656 2_656
Ti3 Ti2 O6 Ti3 161.1(2) . 2_656
Ti2 Ti2 O6 Ti3 153.9(3) 2_656 2_656
O5 Ti2 O6 Ti2 172.62(10) . 2_656
O9 Ti2 O6 Ti2 -11.6(3) . 2_656
O4 Ti2 O6 Ti2 -92.96(9) 2_656 2_656
O7 Ti2 O6 Ti2 83.96(9) . 2_656
O6 Ti2 O6 Ti2 0.0 2_656 2_656
Ti3 Ti2 O6 Ti2 7.22(10) . 2_656
O5 Ti2 O7 C14 147.6(2) . .
O9 Ti2 O7 C14 45.4(2) . .
O6 Ti2 O7 C14 -109.3(2) . .
O4 Ti2 O7 C14 -90.6(6) 2_656 .
O6 Ti2 O7 C14 -31.9(2) 2_656 .
Ti3 Ti2 O7 C14 5.9(2) . .
Ti2 Ti2 O7 C14 -69.4(2) 2_656 .
O10 Ti3 O8 C14 124.0(2) . .
O6 Ti3 O8 C14 23.7(2) 2_656 .
O11 Ti3 O8 C14 -102.4(4) . .
O9 Ti3 O8 C14 -54.8(2) . .
O13 Ti3 O8 C14 -141.7(2) . .
Ti2 Ti3 O8 C14 -18.5(2) . .
Ti1 Ti3 O8 C14 -75.8(2) 2_656 .
O5 Ti2 O9 Ti1 86.28(16) . 2_656
O6 Ti2 O9 Ti1 -89.5(2) . 2_656
O4 Ti2 O9 Ti1 -10.05(15) 2_656 2_656
O7 Ti2 O9 Ti1 176.59(14) . 2_656
O6 Ti2 O9 Ti1 -101.08(15) 2_656 2_656
Ti3 Ti2 O9 Ti1 -115.42(17) . 2_656
Ti2 Ti2 O9 Ti1 -97.72(14) 2_656 2_656
O5 Ti2 O9 Ti3 -158.31(10) . .
O6 Ti2 O9 Ti3 25.9(3) . .
O4 Ti2 O9 Ti3 105.37(9) 2_656 .
O7 Ti2 O9 Ti3 -68.00(9) . .
O6 Ti2 O9 Ti3 14.34(8) 2_656 .
Ti2 Ti2 O9 Ti3 17.70(10) 2_656 .
O10 Ti3 O9 Ti2 -50(4) . .
O6 Ti3 O9 Ti2 -15.94(9) 2_656 .
O11 Ti3 O9 Ti2 -121.55(10) . .
O8 Ti3 O9 Ti2 71.62(9) . .
O13 Ti3 O9 Ti2 149.86(10) . .
Ti1 Ti3 O9 Ti2 -137.05(13) 2_656 .
O10 Ti3 O9 Ti1 87(4) . 2_656
O6 Ti3 O9 Ti1 121.11(10) 2_656 2_656
O11 Ti3 O9 Ti1 15.50(9) . 2_656
O8 Ti3 O9 Ti1 -151.33(9) . 2_656
O13 Ti3 O9 Ti1 -73.09(9) . 2_656
Ti2 Ti3 O9 Ti1 137.05(13) . 2_656
O6 Ti3 O10 C18 42.7(11) 2_656 .
O11 Ti3 O10 C18 147.8(11) . .
O9 Ti3 O10 C18 76(4) . .
O8 Ti3 O10 C18 -45.1(11) . .
O13 Ti3 O10 C18 -123.3(11) . .
Ti2 Ti3 O10 C18 28.0(11) . .
Ti1 Ti3 O10 C18 161.8(10) 2_656 .
O10 Ti3 O11 C21 -12.4(3) . .
O6 Ti3 O11 C21 91.0(3) 2_656 .
O9 Ti3 O11 C21 166.2(3) . .
O8 Ti3 O11 C21 -144.8(3) . .
O13 Ti3 O11 C21 -106.4(3) . .
Ti2 Ti3 O11 C21 134.3(3) . .
Ti1 Ti3 O11 C21 -179.1(3) 2_656 .
O10 Ti3 O11 Ti1 166.78(10) . 2_656
O6 Ti3 O11 Ti1 -89.86(10) 2_656 2_656
O9 Ti3 O11 Ti1 -14.65(8) . 2_656
O8 Ti3 O11 Ti1 34.3(3) . 2_656
O13 Ti3 O11 Ti1 72.74(10) . 2_656
Ti2 Ti3 O11 Ti1 -46.51(8) . 2_656
O10 Ti3 O13 C30 -142.8(3) . .
O6 Ti3 O13 C30 80.8(4) 2_656 .
O11 Ti3 O13 C30 -41.5(3) . .
O9 Ti3 O13 C30 36.7(3) . .
O8 Ti3 O13 C30 127.5(3) . .
Ti2 Ti3 O13 C30 57.3(3) . .
Ti1 Ti3 O13 C30 -1.1(2) 2_656 .
Ti1 O1 C1 C3 -176.0(9) . .
Ti1 O1 C1 C2 -48.1(14) . .
Ti1 O2 C4 C5 -133.7(9) . .
Ti1 O2 C4 C6 85.5(8) . .
C12 C7 C8 C9 -0.8(5) . .
C13 C7 C8 C9 175.6(3) . .
C12 C7 C8 C14 179.9(3) . .
C13 C7 C8 C14 -3.6(4) . .
C7 C8 C9 C10 -0.2(5) . .
C14 C8 C9 C10 179.0(3) . .
C8 C9 C10 C11 0.6(6) . .
C9 C10 C11 C12 0.0(6) . .
C10 C11 C12 C7 -1.1(6) . .
C8 C7 C12 C11 1.5(5) . .
C13 C7 C12 C11 -175.0(3) . .
Ti3 O8 C14 O7 30.9(4) . .
Ti3 O8 C14 C8 -149.8(2) . .
Ti2 O7 C14 O8 -23.2(4) . .
Ti2 O7 C14 C8 157.5(2) . .
C9 C8 C14 O8 -62.0(4) . .
C7 C8 C14 O8 117.3(3) . .
C9 C8 C14 O7 117.4(3) . .
C7 C8 C14 O7 -63.3(4) . .
Ti1 O3 C13 O4 3.4(5) . .
Ti1 O3 C13 C7 -178.3(2) . .
Ti2 O4 C13 O3 -29.4(5) 2_656 .
Ti2 O4 C13 C7 152.3(2) 2_656 .
C12 C7 C13 O3 -34.2(5) . .
C8 C7 C13 O3 149.3(3) . .
C12 C7 C13 O4 144.3(3) . .
C8 C7 C13 O4 -32.2(4) . .
Ti2 O5 C15 C16 -143.4(6) . .
Ti2 O5 C15 C17 67.9(13) . .
Ti3 O10 C18 C20 163.2(7) . .
Ti3 O10 C18 C19 27.9(14) . .
Ti3 O11 C21 C23 73.8(4) . .
Ti1 O11 C21 C23 -105.2(3) 2_656 .
Ti3 O11 C21 C22 -51.8(5) . .
Ti1 O11 C21 C22 129.2(3) 2_656 .
C29 C24 C25 C26 1.5(5) . .
C30 C24 C25 C26 -174.2(3) . .
C24 C25 C26 C27 0.3(6) . .
C25 C26 C27 C28 -1.7(6) . .
C25 C24 C29 C28 -1.9(5) . .
C30 C24 C29 C28 173.6(3) . .
C25 C24 C29 C31 176.3(3) . .
C30 C24 C29 C31 -8.2(5) . .
C26 C27 C28 C29 1.3(6) . .
C24 C29 C28 C27 0.6(6) . .
C31 C29 C28 C27 -177.8(4) . .
Ti1 O12 C30 O13 7.0(5) 2_656 .
Ti1 O12 C30 C24 -174.4(2) 2_656 .
Ti3 O13 C30 O12 -2.3(5) . .
Ti3 O13 C30 C24 179.2(2) . .
C29 C24 C30 O12 172.7(3) . .
C25 C24 C30 O12 -11.8(5) . .
C29 C24 C30 O13 -8.7(5) . .
C25 C24 C30 O13 166.9(3) . .
C32 O14 C31 O15 -3.2(5) . .
C32 O14 C31 C29 171.5(3) . .
C24 C29 C31 O15 -70.0(5) . .
C28 C29 C31 O15 108.3(4) . .
C24 C29 C31 O14 115.4(4) . .
C28 C29 C31 O14 -66.3(4) . .
C31 O14 C32 C33 160.4(5) . .
C31 O14 C32 C34 -77.2(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139137674
