#------------------------------------------------------------------------------
#$Date: 2022-03-25 09:17:13 +0100 (vie 25 de mar de 2022) $
#$Revision: 273975 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/48/8104861.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_8104861
loop_
_publ_author_name
'Youzhu, Yu'
'Yuhua, Guo'
'Yongsheng, Niu'
'Nana, Liu'
'Hongfei, Zhang'
_publ_section_title
;
 Crystal structure of bis(\m2-2-oxido-2-phenylacetate-\k3
 O:O,O′)-bis(1-isopropoxy-2-oxo-2-phenylethan-1-olato-κ2O,O′)-bis(propan-2-olato-κ1O)dititanium(IV),
 C44H52O14Ti2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              467
_journal_page_last               469
_journal_paper_doi               10.1515/ncrs-2020-0590
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C44 H52 O14 Ti2'
_chemical_formula_weight         900.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0005(7)
_cell_length_b                   15.9478(8)
_cell_length_c                   18.4438(10)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.55
_cell_volume                     4412.2(4)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [2]'
_computing_molecular_graphics    'SHELXL-2013 [4]'
_computing_publication_material  'SHELXL-2013 [4]'
_computing_structure_refinement  'SHELXL-2013 [3]'
_computing_structure_solution    'SHELXS-2013 [3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41802
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.166
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+2.3112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3166
_reflns_number_total             3867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0590_suppl.cif
_cod_data_source_block           1
_cod_database_code               8104861
_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. 
;
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.60658(2) 0.49523(2) 0.49017(2) 0.03814(14) Uani 1 1 d . . . A 1
O1 O 0.63018(10) 0.39918(10) 0.44827(9) 0.0528(4) Uani 1 1 d D . . A 1
O2 O 0.70255(10) 0.49320(8) 0.55300(8) 0.0449(4) Uani 1 1 d . . . A 1
O3 O 0.65064(9) 0.57004(10) 0.41393(8) 0.0503(4) Uani 1 1 d . . . A 1
O4 O 0.62187(12) 0.68145(12) 0.34494(10) 0.0680(5) Uani 1 1 d . . . A 1
O5 O 0.49208(8) 0.53860(9) 0.44489(7) 0.0391(3) Uani 1 1 d . . . A 1
O6 O 0.59783(10) 0.61686(9) 0.54934(8) 0.0476(4) Uani 1 1 d . . . A 1
O7 O 0.66932(11) 0.69279(11) 0.63243(9) 0.0622(5) Uani 1 1 d . . . A 1
C1 C 0.37725(17) 0.63642(18) 0.30520(15) 0.0635(7) Uani 1 1 d . U . A 1
H1 H 0.3577 0.6813 0.3351 0.076 Uiso 1 1 calc R U . A 1
C2 C 0.3327(2) 0.6195(2) 0.24039(17) 0.0799(9) Uani 1 1 d . U . A 1
H2 H 0.2835 0.6532 0.2261 0.096 Uiso 1 1 calc R U . A 1
C3 C 0.3592(3) 0.5562(3) 0.19874(17) 0.0920(10) Uani 1 1 d . U . A 1
H3 H 0.3285 0.5444 0.1548 0.110 Uiso 1 1 calc R U . A 1
C4 C 0.4293(3) 0.5085(3) 0.2184(2) 0.1057(12) Uani 1 1 d . U . A 1
H4 H 0.4476 0.4634 0.1882 0.127 Uiso 1 1 calc R U . A 1
C5 C 0.4751(2) 0.5247(2) 0.28271(16) 0.0802(8) Uani 1 1 d . U . A 1
H5 H 0.5245 0.4908 0.2962 0.096 Uiso 1 1 calc R U . A 1
C6 C 0.44895(14) 0.58893(14) 0.32602(12) 0.0462(5) Uani 1 1 d . U . A 1
C7 C 0.49835(14) 0.60732(13) 0.39574(11) 0.0418(5) Uani 1 1 d . U . A 1
H7 H 0.4717 0.6581 0.4189 0.050 Uiso 1 1 calc R U . A 1
C8 C 0.59786(15) 0.62327(14) 0.38226(12) 0.0465(5) Uani 1 1 d . U . A 1
C9 C 0.5296(2) 0.7347(2) 0.6818(2) 0.1018(11) Uani 1 1 d . U . A 1
H9A H 0.5051 0.6797 0.6688 0.153 Uiso 1 1 calc R U . A 1
H9B H 0.4817 0.7765 0.6815 0.153 Uiso 1 1 calc R U . A 1
H9C H 0.5561 0.7319 0.7303 0.153 Uiso 1 1 calc R U . A 1
C10 C 0.59845(17) 0.75868(17) 0.62864(16) 0.0669(7) Uani 1 1 d . U . A 1
H10 H 0.5721 0.7601 0.5788 0.080 Uiso 1 1 calc R U . A 1
C11 C 0.6408(3) 0.8404(2) 0.6453(2) 0.1007(11) Uani 1 1 d . U . A 1
H11A H 0.6677 0.8382 0.6937 0.151 Uiso 1 1 calc R U . A 1
H11B H 0.5957 0.8848 0.6440 0.151 Uiso 1 1 calc R U . A 1
H11C H 0.6871 0.8523 0.6092 0.151 Uiso 1 1 calc R U . A 1
C12 C 0.65871(15) 0.62608(14) 0.59184(12) 0.0466(5) Uani 1 1 d . U . A 1
C13 C 0.72830(14) 0.55672(13) 0.60012(12) 0.0462(5) Uani 1 1 d . U . A 1
H13 H 0.7257 0.5348 0.6509 0.055 Uiso 1 1 calc R U . A 1
C14 C 0.82233(15) 0.58741(14) 0.58502(12) 0.0476(5) Uani 1 1 d . U . A 1
C15 C 0.86174(19) 0.5710(2) 0.51958(16) 0.0758(8) Uani 1 1 d . U . A 1
H15 H 0.8306 0.5397 0.4838 0.091 Uiso 1 1 calc R U . A 1
C16 C 0.9470(2) 0.6000(3) 0.5054(2) 0.0959(11) Uani 1 1 d . U . A 1
H16 H 0.9740 0.5882 0.4600 0.115 Uiso 1 1 calc R U . A 1
C17 C 0.99248(19) 0.6450(2) 0.5554(2) 0.0846(9) Uani 1 1 d . U . A 1
H17 H 1.0506 0.6653 0.5449 0.101 Uiso 1 1 calc R U . A 1
C18 C 0.9547(2) 0.66092(19) 0.62019(19) 0.0777(8) Uani 1 1 d . U . A 1
H18 H 0.9866 0.6921 0.6556 0.093 Uiso 1 1 calc R U . A 1
C19 C 0.86944(18) 0.63214(17) 0.63556(15) 0.0651(7) Uani 1 1 d . U . A 1
H19 H 0.8435 0.6435 0.6815 0.078 Uiso 1 1 calc R U . A 1
C20 C 0.7372(6) 0.2940(6) 0.4768(4) 0.083(2) Uani 0.491(8) 1 d D U P A 1
H20A H 0.7693 0.2451 0.4581 0.125 Uiso 0.491(8) 1 calc R U P A 1
H20B H 0.7020 0.2777 0.5193 0.125 Uiso 0.491(8) 1 calc R U P A 1
H20C H 0.7801 0.3375 0.4906 0.125 Uiso 0.491(8) 1 calc R U P A 1
C21 C 0.6770(5) 0.3271(5) 0.4198(3) 0.0649(17) Uani 0.491(8) 1 d D U P A 1
H21 H 0.6346 0.2831 0.4023 0.078 Uiso 0.491(8) 1 calc R U P A 1
C22 C 0.7359(8) 0.3598(10) 0.3584(5) 0.086(3) Uani 0.509(8) 1 d D U P A 1
H22A H 0.7693 0.3131 0.3370 0.129 Uiso 0.509(8) 1 calc R U P A 1
H22B H 0.7777 0.4015 0.3776 0.129 Uiso 0.509(8) 1 calc R U P A 1
H22C H 0.6985 0.3859 0.3211 0.129 Uiso 0.509(8) 1 calc R U P A 1
C20A C 0.6959(6) 0.2649(4) 0.4558(5) 0.0780(19) Uani 0.509(8) 1 d D U P A 2
H20D H 0.6971 0.2647 0.5089 0.117 Uiso 0.509(8) 1 calc R U P A 2
H20E H 0.7427 0.2278 0.4372 0.117 Uiso 0.509(8) 1 calc R U P A 2
H20F H 0.6376 0.2451 0.4389 0.117 Uiso 0.509(8) 1 calc R U P A 2
C21A C 0.7116(5) 0.3530(4) 0.4285(4) 0.0682(18) Uani 0.509(8) 1 d D U P A 2
H21A H 0.7215 0.4013 0.4576 0.082 Uiso 0.509(8) 1 calc R U P A 2
C22A C 0.7087(8) 0.3502(10) 0.3448(5) 0.078(2) Uani 0.491(8) 1 d D U P A 2
H22D H 0.7184 0.4067 0.3254 0.117 Uiso 0.491(8) 1 calc R U P A 2
H22E H 0.6503 0.3296 0.3289 0.117 Uiso 0.491(8) 1 calc R U P A 2
H22F H 0.7554 0.3126 0.3269 0.117 Uiso 0.491(8) 1 calc R U P A 2
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 95.96(7) . .
O1 Ti1 O3 98.49(7) . .
O2 Ti1 O3 101.42(6) . .
O1 Ti1 O5 100.35(7) . 5_666
O2 Ti1 O5 101.43(6) . 5_666
O3 Ti1 O5 148.52(6) . 5_666
O1 Ti1 O5 106.69(7) . .
O2 Ti1 O5 157.27(6) . .
O3 Ti1 O5 77.46(6) . .
O5 Ti1 O5 73.10(6) 5_666 .
O1 Ti1 O6 171.33(7) . .
O2 Ti1 O6 75.78(6) . .
O3 Ti1 O6 80.88(6) . .
O5 Ti1 O6 84.08(6) 5_666 .
O5 Ti1 O6 81.68(6) . .
O1 Ti1 Ti1 106.94(6) . 5_666
O2 Ti1 Ti1 134.69(5) . 5_666
O3 Ti1 Ti1 112.76(5) . 5_666
O5 Ti1 Ti1 37.11(4) 5_666 5_666
O5 Ti1 Ti1 36.00(4) . 5_666
O6 Ti1 Ti1 81.11(4) . 5_666
C21 O1 Ti1 162.5(4) . .
C13 O2 Ti1 126.57(13) . .
C8 O3 Ti1 120.99(13) . .
C7 O5 Ti1 130.08(12) . 5_666
C7 O5 Ti1 117.87(11) . .
Ti1 O5 Ti1 106.90(6) 5_666 .
C12 O6 Ti1 112.18(14) . .
C12 O7 C10 117.20(18) . .
C6 C1 C2 120.6(3) . .
C6 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 120.6(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 119.8(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 118.6(2) . .
C5 C6 C7 120.3(2) . .
C1 C6 C7 121.0(2) . .
O5 C7 C6 111.05(16) . .
O5 C7 C8 107.14(16) . .
C6 C7 C8 111.77(17) . .
O5 C7 H7 108.9 . .
C6 C7 H7 108.9 . .
C8 C7 H7 108.9 . .
O4 C8 O3 125.1(2) . .
O4 C8 C7 120.6(2) . .
O3 C8 C7 114.31(18) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C9 C10 C11 113.0(3) . .
C9 C10 O7 106.5(3) . .
C11 C10 O7 107.6(2) . .
C9 C10 H10 109.8 . .
C11 C10 H10 109.8 . .
O7 C10 H10 109.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O6 C12 O7 124.0(2) . .
O6 C12 C13 119.42(19) . .
O7 C12 C13 116.58(19) . .
O2 C13 C14 112.23(18) . .
O2 C13 C12 105.97(17) . .
C14 C13 C12 112.50(18) . .
O2 C13 H13 108.7 . .
C14 C13 H13 108.7 . .
C12 C13 H13 108.7 . .
C15 C14 C19 118.5(2) . .
C15 C14 C13 120.1(2) . .
C19 C14 C13 121.5(2) . .
C14 C15 C16 120.0(3) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 121.0(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.5(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C14 C19 C18 120.6(3) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 C20 108.7(6) . .
O1 C21 C22 106.1(8) . .
C20 C21 C22 107.1(8) . .
O1 C21 H21 111.5 . .
C20 C21 H21 111.5 . .
C22 C21 H21 111.5 . .
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 . .
C21A C20A H20D 109.5 . .
C21A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C21A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C20A C21A C22A 107.5(9) . .
C20A C21A H21A 126.2 . .
C22A C21A H21A 126.2 . .
C21A C22A H22D 109.5 . .
C21A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C21A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 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 1.7518(15) .
Ti1 O2 1.8483(15) .
Ti1 O3 1.9589(15) .
Ti1 O5 1.9790(13) 5_666
Ti1 O5 2.0312(13) .
Ti1 O6 2.2295(15) .
Ti1 Ti1 3.2217(7) 5_666
O1 C21 1.446(6) .
O2 C13 1.390(3) .
O3 C8 1.300(3) .
O4 C8 1.210(3) .
O5 C7 1.425(2) .
O5 Ti1 1.9789(13) 5_666
O6 C12 1.213(3) .
O7 C12 1.311(3) .
O7 C10 1.496(3) .
C1 C6 1.370(3) .
C1 C2 1.396(4) .
C1 H1 0.9500 .
C2 C3 1.330(5) .
C2 H2 0.9500 .
C3 C4 1.347(5) .
C3 H3 0.9500 .
C4 C5 1.395(4) .
C4 H4 0.9500 .
C5 C6 1.357(4) .
C5 H5 0.9500 .
C6 C7 1.513(3) .
C7 C8 1.534(3) .
C7 H7 1.0000 .
C9 C10 1.475(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.482(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.529(3) .
C13 C14 1.519(3) .
C13 H13 1.0000 .
C14 C15 1.369(4) .
C14 C19 1.370(3) .
C15 C16 1.386(4) .
C15 H15 0.9500 .
C16 C17 1.352(5) .
C16 H16 0.9500 .
C17 C18 1.347(4) .
C17 H17 0.9500 .
C18 C19 1.388(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.483(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.529(9) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20A C21A 1.510(8) .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A C22A 1.546(8) .
C21A H21A 0.9500 .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22A O4 0.98 2.66 3.565(16) 152.9 8_755
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Ti1 O1 C21 -28.3(10) . . . .
O3 Ti1 O1 C21 74.2(10) . . . .
O5 Ti1 O1 C21 -131.1(10) 5_666 . . .
O5 Ti1 O1 C21 153.6(10) . . . .
Ti1 Ti1 O1 C21 -168.8(10) 5_666 . . .
O1 Ti1 O2 C13 174.72(16) . . . .
O3 Ti1 O2 C13 74.78(17) . . . .
O5 Ti1 O2 C13 -83.43(16) 5_666 . . .
O5 Ti1 O2 C13 -10.0(3) . . . .
O6 Ti1 O2 C13 -2.62(15) . . . .
Ti1 Ti1 O2 C13 -64.25(18) 5_666 . . .
C6 C1 C2 C3 0.8(4) . . . .
C1 C2 C3 C4 -0.5(5) . . . .
C2 C3 C4 C5 0.1(6) . . . .
C3 C4 C5 C6 0.1(6) . . . .
C4 C5 C6 C1 0.2(5) . . . .
C4 C5 C6 C7 -179.8(3) . . . .
C2 C1 C6 C5 -0.7(4) . . . .
C2 C1 C6 C7 179.3(2) . . . .
Ti1 O5 C7 C6 -79.0(2) 5_666 . . .
Ti1 O5 C7 C6 129.95(14) . . . .
Ti1 O5 C7 C8 158.66(13) 5_666 . . .
Ti1 O5 C7 C8 7.6(2) . . . .
C5 C6 C7 O5 -62.8(3) . . . .
C1 C6 C7 O5 117.3(2) . . . .
C5 C6 C7 C8 56.8(3) . . . .
C1 C6 C7 C8 -123.2(2) . . . .
Ti1 O3 C8 O4 165.69(19) . . . .
Ti1 O3 C8 C7 -14.2(2) . . . .
O5 C7 C8 O4 -176.3(2) . . . .
C6 C7 C8 O4 61.8(3) . . . .
O5 C7 C8 O3 3.6(3) . . . .
C6 C7 C8 O3 -118.3(2) . . . .
C12 O7 C10 C9 86.9(3) . . . .
C12 O7 C10 C11 -151.6(3) . . . .
Ti1 O6 C12 O7 179.04(17) . . . .
Ti1 O6 C12 C13 -1.2(2) . . . .
C10 O7 C12 O6 3.8(3) . . . .
C10 O7 C12 C13 -176.0(2) . . . .
Ti1 O2 C13 C14 -120.49(17) . . . .
Ti1 O2 C13 C12 2.7(2) . . . .
O6 C12 C13 O2 -0.5(3) . . . .
O7 C12 C13 O2 179.25(18) . . . .
O6 C12 C13 C14 122.5(2) . . . .
O7 C12 C13 C14 -57.8(3) . . . .
O2 C13 C14 C15 18.4(3) . . . .
C12 C13 C14 C15 -101.0(3) . . . .
O2 C13 C14 C19 -162.0(2) . . . .
C12 C13 C14 C19 78.6(3) . . . .
C19 C14 C15 C16 -0.5(5) . . . .
C13 C14 C15 C16 179.1(3) . . . .
C14 C15 C16 C17 -0.3(6) . . . .
C15 C16 C17 C18 0.9(6) . . . .
C16 C17 C18 C19 -0.6(5) . . . .
C15 C14 C19 C18 0.8(4) . . . .
C13 C14 C19 C18 -178.8(2) . . . .
C17 C18 C19 C14 -0.3(4) . . . .
Ti1 O1 C21 C20 49.5(15) . . . .
Ti1 O1 C21 C22 -65.4(12) . . . .
