#------------------------------------------------------------------------------
#$Date: 2015-12-07 22:12:11 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170861 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037539.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_7037539
loop_
_publ_author_name
'Hou, Jin-Le'
'Luo, Wen'
'Wu, Yin-Yin'
'Su, Hu-Chao'
'Zhang, Guang-Lin'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Two Ti13-oxo-clusters showing non-compact structures, film electrode
 preparation and photocurrent properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19829
_journal_page_last               19835
_journal_paper_doi               10.1039/c5dt03153b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C108 H140 Cl4 O54 Ti13'
_chemical_formula_weight         3066.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-10 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.876(3)
_cell_length_b                   25.876(3)
_cell_length_c                   43.429(6)
_cell_measurement_reflns_used    45786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     29079(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_laue_measured_fraction_full 0.958
_diffrn_reflns_laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            111842
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.117
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       Block
_exptl_crystal_F_000             12592
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12264
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1353
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0010P)²+230.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10316
_reflns_number_total             12264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03153b2.cif
_cod_data_source_block           2
_cod_original_cell_volume        29079(8)
_cod_database_code               7037539
_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.
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.790
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
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
Ti1 Ti 0.59879(7) 0.01067(6) 0.37828(4) 0.0815(5) Uani 1 1 d . . .
Ti2 Ti 0.53221(5) 0.12179(5) 0.38612(3) 0.0560(4) Uani 1 1 d . . .
Ti3 Ti 0.45071(5) 0.19785(5) 0.43056(3) 0.0553(4) Uani 1 1 d . . .
Ti4 Ti 0.5000 0.2500 0.3750 0.0507(6) Uani 1 4 d S T P
Ti5 Ti 0.08022(7) 0.00376(6) 0.63028(5) 0.1005(7) Uani 1 1 d . . .
Ti6 Ti 0.06053(5) 0.13238(5) 0.63598(3) 0.0599(4) Uani 1 1 d . . .
Ti7 Ti 0.0000 0.2500 0.6250 0.0496(6) Uani 1 4 d S T P
Ti8 Ti -0.07177(6) 0.25654(5) 0.68048(3) 0.0631(4) Uani 1 1 d . . .
O1 O 0.4979(2) 0.1451(2) 0.31080(12) 0.0633(14) Uani 1 1 d . . .
O2 O 0.48131(19) 0.09835(18) 0.35346(12) 0.0621(13) Uani 1 1 d . . .
O3 O 0.59729(19) 0.13571(19) 0.40899(12) 0.0647(14) Uani 1 1 d . . .
O4 O 0.6435(2) 0.0629(2) 0.40846(14) 0.0799(17) Uani 1 1 d . . .
O5 O 0.6618(3) 0.0057(2) 0.35530(18) 0.101(2) Uani 1 1 d . . .
O6 O 0.5906(2) 0.0833(2) 0.35393(13) 0.0681(15) Uani 1 1 d . . .
O7 O 0.6026(2) 0.1416(2) 0.31754(13) 0.0722(15) Uani 1 1 d . . .
O8 O 0.6133(3) -0.0404(2) 0.40344(16) 0.100(2) Uani 1 1 d D . .
O9 O 0.5600(3) -0.0216(3) 0.35107(18) 0.109(2) Uani 1 1 d . . .
O10 O 0.5387(2) 0.04699(19) 0.39833(13) 0.0689(15) Uani 1 1 d . . .
O11 O 0.53707(17) 0.18600(16) 0.36550(11) 0.0528(12) Uani 1 1 d . . .
O12 O 0.49046(18) 0.14040(18) 0.41490(11) 0.0596(13) Uani 1 1 d . . .
O13 O 0.4664(2) 0.1891(2) 0.46910(13) 0.0738(15) Uani 1 1 d . . .
O14 O 0.5000 0.2500 0.42085(15) 0.0530(17) Uani 1 2 d S T P
O15 O -0.0765(2) 0.18007(19) 0.68978(12) 0.0767(17) Uani 1 1 d . . .
O16 O -0.1028(2) 0.13727(19) 0.64778(13) 0.0652(14) Uani 1 1 d . . .
O17 O 0.0028(2) 0.1022(2) 0.66080(13) 0.0695(15) Uani 1 1 d . . .
O18 O 0.0169(3) 0.0168(2) 0.66225(18) 0.104(2) Uani 1 1 d . . .
O19 O 0.0302(3) -0.0399(3) 0.6102(2) 0.137(3) Uani 1 1 d . . .
O20 O 0.0392(2) 0.0645(2) 0.60605(15) 0.0813(18) Uani 1 1 d . . .
O21 O -0.0032(2) 0.1010(3) 0.56775(16) 0.089(2) Uani 1 1 d . . .
O22 O 0.1292(3) -0.0009(3) 0.60197(19) 0.120(3) Uani 1 1 d . . .
O23 O 0.1033(3) -0.0418(2) 0.6577(2) 0.121(3) Uani 1 1 d . . .
O24 O 0.1054(2) 0.07196(19) 0.64728(14) 0.0757(16) Uani 1 1 d . . .
O25 O 0.0809(2) 0.17475(17) 0.66421(11) 0.0629(14) Uani 1 1 d . . .
O26 O 0.01442(17) 0.17756(17) 0.61559(10) 0.0531(12) Uani 1 1 d . . .
O27 O 0.0000 0.2500 0.57921(15) 0.0564(17) Uani 1 2 d S T P
O28 O -0.0648(3) 0.2752(2) 0.71875(12) 0.0886(19) Uani 1 1 d . . .
C1 C 0.4369(3) 0.0775(3) 0.30694(19) 0.064(2) Uani 1 1 d . . .
C2 C 0.3843(3) 0.0764(3) 0.31215(19) 0.068(2) Uani 1 1 d . . .
C3 C 0.3548(3) 0.0418(3) 0.2950(2) 0.078(3) Uani 1 1 d . . .
H3 H 0.3192 0.0410 0.2980 0.094 Uiso 1 1 calc R U .
C4 C 0.3761(4) 0.0091(4) 0.2741(2) 0.094(3) Uani 1 1 d . . .
H4 H 0.3557 -0.0150 0.2639 0.113 Uiso 1 1 calc R U .
C5 C 0.4292(4) 0.0121(4) 0.2682(2) 0.101(3) Uani 1 1 d . . .
H5 H 0.4444 -0.0085 0.2531 0.121 Uiso 1 1 calc R U .
C6 C 0.4584(4) 0.0464(4) 0.2852(2) 0.088(3) Uani 1 1 d . . .
H6 H 0.4938 0.0482 0.2817 0.106 Uiso 1 1 calc R U .
C7 C 0.4738(3) 0.1109(3) 0.3257(2) 0.060(2) Uani 1 1 d . . .
C8 C 0.6355(3) 0.1083(3) 0.4165(2) 0.067(2) Uani 1 1 d . . .
C9 C 0.6793(4) 0.0271(4) 0.3299(3) 0.088(3) Uani 1 1 d . . .
C10 C 0.6587(3) 0.0726(3) 0.3164(2) 0.071(2) Uani 1 1 d . . .
C11 C 0.6810(4) 0.0923(4) 0.2908(2) 0.102(3) Uani 1 1 d . . .
H11 H 0.6681 0.1228 0.2825 0.122 Uiso 1 1 calc R U .
C12 C 0.7216(5) 0.0686(5) 0.2768(3) 0.145(5) Uani 1 1 d . . .
C13 C 0.7411(5) 0.0231(6) 0.2887(4) 0.146(6) Uani 1 1 d . . .
H13 H 0.7676 0.0058 0.2785 0.175 Uiso 1 1 calc R U .
C14 C 0.7218(4) 0.0038(5) 0.3151(3) 0.118(4) Uani 1 1 d . . .
H14 H 0.7367 -0.0254 0.3238 0.142 Uiso 1 1 calc R U .
C15 C 0.6154(3) 0.1004(3) 0.3305(2) 0.065(2) Uani 1 1 d . . .
C16 C 0.6393(8) -0.0816(7) 0.4194(6) 0.261(10) Uani 1 1 d D U .
H16 H 0.6437 -0.0736 0.4413 0.313 Uiso 1 1 calc R U .
C17 C 0.6080(9) -0.1298(9) 0.4149(8) 0.364(14) Uani 1 1 d D U .
H17A H 0.5730 -0.1206 0.4100 0.546 Uiso 1 1 calc R U .
H17B H 0.6084 -0.1498 0.4335 0.546 Uiso 1 1 calc R U .
H17C H 0.6225 -0.1497 0.3984 0.546 Uiso 1 1 calc R U .
C18 C 0.6893(9) -0.0847(9) 0.4036(7) 0.349(14) Uani 1 1 d D U .
H18A H 0.6839 -0.0835 0.3818 0.524 Uiso 1 1 calc R U .
H18B H 0.7061 -0.1165 0.4090 0.524 Uiso 1 1 calc R U .
H18C H 0.7106 -0.0561 0.4098 0.524 Uiso 1 1 calc R U .
C19 C 0.5453(8) -0.0637(10) 0.3352(6) 0.240(12) Uani 1 1 d . . .
H19 H 0.5582 -0.0910 0.3488 0.288 Uiso 1 1 calc R U .
C20 C 0.5726(8) -0.0745(9) 0.3091(5) 0.258(12) Uani 1 1 d . . .
H20A H 0.5604 -0.0531 0.2926 0.387 Uiso 1 1 calc R U .
H20B H 0.5679 -0.1102 0.3038 0.387 Uiso 1 1 calc R U .
H20C H 0.6086 -0.0679 0.3126 0.387 Uiso 1 1 calc R U .
C21 C 0.4916(8) -0.0757(7) 0.3352(4) 0.218(9) Uani 1 1 d . . .
H21A H 0.4787 -0.0748 0.3559 0.327 Uiso 1 1 calc R U .
H21B H 0.4865 -0.1096 0.3267 0.327 Uiso 1 1 calc R U .
H21C H 0.4734 -0.0508 0.3229 0.327 Uiso 1 1 calc R U .
C22 C 0.5041(4) 0.0181(4) 0.4177(3) 0.110(4) Uani 1 1 d . . .
H22 H 0.5147 -0.0175 0.4134 0.132 Uiso 1 1 calc R U .
C23 C 0.5171(7) 0.0229(6) 0.4503(3) 0.178(7) Uani 1 1 d . . .
H23A H 0.5468 0.0021 0.4548 0.266 Uiso 1 1 calc R U .
H23B H 0.4884 0.0115 0.4626 0.266 Uiso 1 1 calc R U .
H23C H 0.5246 0.0584 0.4550 0.266 Uiso 1 1 calc R U .
C24 C 0.4513(6) 0.0185(6) 0.4058(4) 0.177(7) Uani 1 1 d . . .
H24A H 0.4331 -0.0113 0.4132 0.266 Uiso 1 1 calc R U .
H24B H 0.4522 0.0180 0.3837 0.266 Uiso 1 1 calc R U .
H24C H 0.4340 0.0493 0.4126 0.266 Uiso 1 1 calc R U .
C25 C 0.4831(11) 0.1582(13) 0.5024(6) 0.316(13) Uani 1 1 d D U .
H25 H 0.4719 0.1227 0.4982 0.380 Uiso 1 1 calc R U .
C26 C 0.5398(9) 0.1553(11) 0.4953(5) 0.296(12) Uani 1 1 d . U .
H26A H 0.5458 0.1283 0.4806 0.444 Uiso 1 1 calc R U .
H26B H 0.5587 0.1481 0.5138 0.444 Uiso 1 1 calc R U .
H26C H 0.5511 0.1877 0.4869 0.444 Uiso 1 1 calc R U .
C27 C 0.4347(14) 0.1815(16) 0.5156(9) 0.48(3) Uiso 1 1 d D . .
H27A H 0.4139 0.1953 0.4993 0.714 Uiso 1 1 calc R U .
H27B H 0.4438 0.2088 0.5297 0.714 Uiso 1 1 calc R U .
H27C H 0.4156 0.1554 0.5264 0.714 Uiso 1 1 calc R U .
C29 C -0.0882(4) 0.0896(3) 0.6937(2) 0.081(3) Uani 1 1 d . . .
C30 C -0.1288(5) 0.0838(4) 0.7145(3) 0.113(4) Uani 1 1 d . . .
H30 H -0.1531 0.1100 0.7168 0.136 Uiso 1 1 calc R U .
C31 C -0.1329(5) 0.0390(4) 0.7317(3) 0.127(5) Uani 1 1 d . . .
H31 H -0.1603 0.0352 0.7454 0.153 Uiso 1 1 calc R U .
C32 C -0.0981(5) 0.0009(4) 0.7291(3) 0.118(4) Uani 1 1 d . . .
H32 H -0.1007 -0.0286 0.7413 0.141 Uiso 1 1 calc R U .
C33 C -0.0577(4) 0.0059(4) 0.7079(2) 0.096(3) Uani 1 1 d . . .
H33 H -0.0345 -0.0212 0.7052 0.115 Uiso 1 1 calc R U .
C34 C -0.0520(4) 0.0506(3) 0.6909(2) 0.076(2) Uani 1 1 d . . .
C35 C -0.0877(3) 0.1399(3) 0.6752(2) 0.066(2) Uani 1 1 d . . .
C36 C -0.0070(4) 0.0551(4) 0.6693(2) 0.082(3) Uani 1 1 d . . .
C37 C 0.0003(3) -0.0354(3) 0.5869(2) 0.126(5) Uani 1 1 d G . .
C38 C -0.0086(3) 0.0111(3) 0.5718(2) 0.106(4) Uani 1 1 d G . .
C39 C -0.0412(4) 0.0127(3) 0.5464(2) 0.154(6) Uani 1 1 d G . .
H39 H -0.0471 0.0438 0.5363 0.185 Uiso 1 1 calc R U .
C40 C -0.0650(4) -0.0323(4) 0.5361(2) 0.245(12) Uani 1 1 d G . .
C41 C -0.0562(4) -0.0788(3) 0.5512(3) 0.220(11) Uani 1 1 d G . .
H41 H -0.0721 -0.1089 0.5444 0.264 Uiso 1 1 calc R U .
C42 C -0.0235(4) -0.0803(3) 0.5766(3) 0.177(7) Uani 1 1 d G . .
H42 H -0.0176 -0.1115 0.5868 0.212 Uiso 1 1 calc R U .
C43 C 0.0103(4) 0.0613(4) 0.5822(3) 0.081(3) Uani 1 1 d . . .
C44 C 0.1656(7) -0.0297(9) 0.5856(6) 0.241(11) Uani 1 1 d . U .
H44 H 0.1773 -0.0068 0.5690 0.289 Uiso 1 1 calc R U .
C45 C 0.2080(10) -0.0379(12) 0.6032(6) 0.328(13) Uani 1 1 d . U .
H45A H 0.2339 -0.0128 0.5982 0.492 Uiso 1 1 calc R U .
H45B H 0.2212 -0.0720 0.5993 0.492 Uiso 1 1 calc R U .
H45C H 0.1989 -0.0348 0.6245 0.492 Uiso 1 1 calc R U .
C46 C 0.1454(8) -0.0714(10) 0.5711(6) 0.323(17) Uani 1 1 d . . .
H46A H 0.1270 -0.0923 0.5857 0.485 Uiso 1 1 calc R U .
H46B H 0.1727 -0.0913 0.5621 0.485 Uiso 1 1 calc R U .
H46C H 0.1220 -0.0601 0.5553 0.485 Uiso 1 1 calc R U .
C47 C 0.1017(14) -0.0791(8) 0.6852(7) 0.316(18) Uani 1 1 d . . .
H47 H 0.1109 -0.0656 0.7055 0.379 Uiso 1 1 calc R U .
C48 C 0.1321(19) -0.1221(15) 0.6729(13) 0.64(5) Uani 1 1 d . . .
H48A H 0.1386 -0.1467 0.6890 0.954 Uiso 1 1 calc R U .
H48B H 0.1644 -0.1093 0.6652 0.954 Uiso 1 1 calc R U .
H48C H 0.1134 -0.1385 0.6566 0.954 Uiso 1 1 calc R U .
C49 C 0.0563(11) -0.1056(11) 0.6824(10) 0.43(3) Uani 1 1 d . . .
H49A H 0.0626 -0.1419 0.6852 0.643 Uiso 1 1 calc R U .
H49B H 0.0420 -0.0998 0.6623 0.643 Uiso 1 1 calc R U .
H49C H 0.0324 -0.0938 0.6978 0.643 Uiso 1 1 calc R U .
C50 C 0.1538(4) 0.0718(4) 0.6643(3) 0.094(3) Uani 1 1 d . . .
H50 H 0.1691 0.0374 0.6617 0.112 Uiso 1 1 calc R U .
C51 C 0.1914(4) 0.1101(4) 0.6507(3) 0.121(4) Uani 1 1 d . . .
H51A H 0.2014 0.0989 0.6305 0.182 Uiso 1 1 calc R U .
H51B H 0.2214 0.1124 0.6636 0.182 Uiso 1 1 calc R U .
H51C H 0.1752 0.1434 0.6494 0.182 Uiso 1 1 calc R U .
C52 C 0.1433(5) 0.0787(4) 0.6981(3) 0.122(4) Uani 1 1 d . . .
H52A H 0.1168 0.0550 0.7044 0.183 Uiso 1 1 calc R U .
H52B H 0.1321 0.1134 0.7018 0.183 Uiso 1 1 calc R U .
H52C H 0.1743 0.0720 0.7095 0.183 Uiso 1 1 calc R U .
C53 C -0.0582(9) 0.3031(7) 0.7457(3) 0.193(8) Uani 1 1 d . U .
H53 H -0.0374 0.2791 0.7580 0.232 Uiso 1 1 calc R U .
C54 C -0.0971(10) 0.3097(9) 0.7629(4) 0.285(11) Uani 1 1 d . U .
H54A H -0.0857 0.3178 0.7834 0.428 Uiso 1 1 calc R U .
H54B H -0.1173 0.2786 0.7633 0.428 Uiso 1 1 calc R U .
H54C H -0.1176 0.3376 0.7551 0.428 Uiso 1 1 calc R U .
C55 C -0.0244(8) 0.3473(7) 0.7437(4) 0.222(10) Uani 1 1 d . . .
H55A H 0.0109 0.3361 0.7453 0.334 Uiso 1 1 calc R U .
H55B H -0.0321 0.3708 0.7602 0.334 Uiso 1 1 calc R U .
H55C H -0.0296 0.3644 0.7244 0.334 Uiso 1 1 calc R U .
Cl1 Cl 0.7494(2) 0.0943(2) 0.24463(13) 0.285(4) Uani 1 1 d . . .
Cl2 Cl -0.1047(3) -0.0269(3) 0.5032(2) 0.395(6) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O8 Ti1 O9 100.5(3) . .
O8 Ti1 O5 95.2(3) . .
O9 Ti1 O5 96.0(3) . .
O8 Ti1 O10 104.3(3) . .
O9 Ti1 O10 94.0(3) . .
O5 Ti1 O10 156.0(3) . .
O8 Ti1 O6 167.9(3) . .
O9 Ti1 O6 91.6(3) . .
O5 Ti1 O6 83.6(2) . .
O10 Ti1 O6 74.4(2) . .
O8 Ti1 O4 88.8(3) . .
O9 Ti1 O4 170.6(3) . .
O5 Ti1 O4 84.5(3) . .
O10 Ti1 O4 82.1(2) . .
O6 Ti1 O4 79.1(2) . .
O8 Ti1 Ti2 133.6(2) . .
O9 Ti1 Ti2 100.4(2) . .
O5 Ti1 Ti2 123.1(2) . .
O10 Ti1 Ti2 33.25(15) . .
O6 Ti1 Ti2 42.18(15) . .
O4 Ti1 Ti2 71.72(15) . .
O12 Ti2 O11 98.0(2) . .
O12 Ti2 O3 96.8(2) . .
O11 Ti2 O3 91.2(2) . .
O12 Ti2 O10 97.4(2) . .
O11 Ti2 O10 164.4(2) . .
O3 Ti2 O10 88.4(2) . .
O12 Ti2 O2 100.6(2) . .
O11 Ti2 O2 88.6(2) . .
O3 Ti2 O2 162.5(2) . .
O10 Ti2 O2 87.2(2) . .
O12 Ti2 O6 168.7(2) . .
O11 Ti2 O6 92.8(2) . .
O3 Ti2 O6 79.9(2) . .
O10 Ti2 O6 71.8(2) . .
O2 Ti2 O6 82.6(2) . .
O12 Ti2 Ti1 129.29(17) . .
O11 Ti2 Ti1 131.90(15) . .
O3 Ti2 Ti1 76.82(15) . .
O10 Ti2 Ti1 33.28(16) . .
O2 Ti2 Ti1 90.36(15) . .
O6 Ti2 Ti1 39.51(14) . .
O13 Ti3 O14 98.6(3) . .
O13 Ti3 O12 96.6(2) . .
O14 Ti3 O12 96.36(17) . .
O13 Ti3 O7 93.1(2) . 10_666
O14 Ti3 O7 167.9(2) . 10_666
O12 Ti3 O7 85.4(2) . 10_666
O13 Ti3 O1 94.4(2) . 10_666
O14 Ti3 O1 91.44(16) . 10_666
O12 Ti3 O1 165.4(2) . 10_666
O7 Ti3 O1 84.5(2) 10_666 10_666
O13 Ti3 O11 175.6(2) . 10_666
O14 Ti3 O11 77.0(2) . 10_666
O12 Ti3 O11 84.4(2) . 10_666
O7 Ti3 O11 91.3(2) 10_666 10_666
O1 Ti3 O11 85.3(2) 10_666 10_666
O13 Ti3 Ti4 136.36(18) . .
O14 Ti3 Ti4 39.6(2) . .
O12 Ti3 Ti4 80.74(15) . .
O7 Ti3 Ti4 129.66(17) 10_666 .
O1 Ti3 Ti4 97.80(15) 10_666 .
O11 Ti3 Ti4 39.54(12) 10_666 .
O11 Ti4 O11 92.55(6) . 16_656
O11 Ti4 O11 92.55(6) . 10_666
O11 Ti4 O11 155.7(3) 16_656 10_666
O11 Ti4 O11 155.7(3) . 7_554
O11 Ti4 O11 92.55(6) 16_656 7_554
O11 Ti4 O11 92.55(6) 10_666 7_554
O11 Ti4 O14 102.17(14) . .
O11 Ti4 O14 77.83(14) 16_656 .
O11 Ti4 O14 77.83(14) 10_666 .
O11 Ti4 O14 102.17(14) 7_554 .
O11 Ti4 O14 77.83(14) . 10_666
O11 Ti4 O14 102.17(14) 16_656 10_666
O11 Ti4 O14 102.17(14) 10_666 10_666
O11 Ti4 O14 77.83(14) 7_554 10_666
O14 Ti4 O14 180.0 . 10_666
O11 Ti4 Ti3 109.68(14) . 7_554
O11 Ti4 Ti3 42.39(14) 16_656 7_554
O11 Ti4 Ti3 113.86(14) 10_666 7_554
O11 Ti4 Ti3 89.85(14) 7_554 7_554
O14 Ti4 Ti3 37.58(3) . 7_554
O14 Ti4 Ti3 142.42(3) 10_666 7_554
O11 Ti4 Ti3 113.86(14) . 10_666
O11 Ti4 Ti3 109.68(14) 16_656 10_666
O11 Ti4 Ti3 89.85(14) 10_666 10_666
O11 Ti4 Ti3 42.39(14) 7_554 10_666
O14 Ti4 Ti3 142.42(3) . 10_666
O14 Ti4 Ti3 37.58(3) 10_666 10_666
Ti3 Ti4 Ti3 128.91(3) 7_554 10_666
O11 Ti4 Ti3 42.39(14) . 16_656
O11 Ti4 Ti3 89.85(14) 16_656 16_656
O11 Ti4 Ti3 109.68(14) 10_666 16_656
O11 Ti4 Ti3 113.86(14) 7_554 16_656
O14 Ti4 Ti3 142.42(3) . 16_656
O14 Ti4 Ti3 37.58(3) 10_666 16_656
Ti3 Ti4 Ti3 128.91(3) 7_554 16_656
Ti3 Ti4 Ti3 75.16(5) 10_666 16_656
O11 Ti4 Ti3 89.85(14) . .
O11 Ti4 Ti3 113.86(14) 16_656 .
O11 Ti4 Ti3 42.39(14) 10_666 .
O11 Ti4 Ti3 109.68(14) 7_554 .
O14 Ti4 Ti3 37.58(3) . .
O14 Ti4 Ti3 142.42(3) 10_666 .
Ti3 Ti4 Ti3 75.16(5) 7_554 .
Ti3 Ti4 Ti3 128.91(3) 10_666 .
Ti3 Ti4 Ti3 128.91(3) 16_656 .
O22 Ti5 O23 100.3(4) . .
O22 Ti5 O19 97.3(4) . .
O23 Ti5 O19 98.1(4) . .
O22 Ti5 O24 94.7(3) . .
O23 Ti5 O24 103.0(3) . .
O19 Ti5 O24 153.4(3) . .
O22 Ti5 O20 93.6(3) . .
O23 Ti5 O20 165.8(3) . .
O19 Ti5 O20 82.9(3) . .
O24 Ti5 O20 72.6(2) . .
O22 Ti5 O18 173.7(3) . .
O23 Ti5 O18 85.9(3) . .
O19 Ti5 O18 82.8(3) . .
O24 Ti5 O18 82.8(2) . .
O20 Ti5 O18 80.1(2) . .
O22 Ti5 Ti6 103.1(2) . .
O23 Ti5 Ti6 130.9(3) . .
O19 Ti5 Ti6 120.7(3) . .
O24 Ti5 Ti6 32.98(16) . .
O20 Ti5 Ti6 41.15(16) . .
O18 Ti5 Ti6 71.70(16) . .
O25 Ti6 O26 97.6(2) . .
O25 Ti6 O17 95.3(2) . .
O26 Ti6 O17 91.3(2) . .
O25 Ti6 O24 98.3(2) . .
O26 Ti6 O24 163.9(2) . .
O17 Ti6 O24 89.8(2) . .
O25 Ti6 O16 101.0(2) . 12_667
O26 Ti6 O16 88.0(2) . 12_667
O17 Ti6 O16 163.7(2) . 12_667
O24 Ti6 O16 86.5(2) . 12_667
O25 Ti6 O20 168.2(2) . .
O26 Ti6 O20 93.3(2) . .
O17 Ti6 O20 79.9(2) . .
O24 Ti6 O20 71.1(2) . .
O16 Ti6 O20 83.9(2) 12_667 .
O25 Ti6 Ti5 129.20(17) . .
O26 Ti6 Ti5 132.10(15) . .
O17 Ti6 Ti5 76.58(15) . .
O24 Ti6 Ti5 33.21(16) . .
O16 Ti6 Ti5 91.89(15) 12_667 .
O20 Ti6 Ti5 39.31(17) . .
O26 Ti7 O26 155.9(3) 12_667 14_556
O26 Ti7 O26 92.51(6) 12_667 7_454
O26 Ti7 O26 92.51(6) 14_556 7_454
O26 Ti7 O26 92.51(6) 12_667 .
O26 Ti7 O26 92.51(6) 14_556 .
O26 Ti7 O26 155.9(3) 7_454 .
O26 Ti7 O27 102.07(14) 12_667 .
O26 Ti7 O27 102.07(14) 14_556 .
O26 Ti7 O27 77.93(14) 7_454 .
O26 Ti7 O27 77.93(14) . .
O26 Ti7 O27 77.93(14) 12_667 14_556
O26 Ti7 O27 77.93(14) 14_556 14_556
O26 Ti7 O27 102.07(14) 7_454 14_556
O26 Ti7 O27 102.07(14) . 14_556
O27 Ti7 O27 180.0 . 14_556
O26 Ti7 Ti8 114.11(14) 12_667 .
O26 Ti7 Ti8 42.33(14) 14_556 .
O26 Ti7 Ti8 89.76(13) 7_454 .
O26 Ti7 Ti8 109.58(14) . .
O27 Ti7 Ti8 142.27(3) . .
O27 Ti7 Ti8 37.73(3) 14_556 .
O26 Ti7 Ti8 109.57(14) 12_667 12_667
O26 Ti7 Ti8 89.76(13) 14_556 12_667
O26 Ti7 Ti8 114.11(14) 7_454 12_667
O26 Ti7 Ti8 42.32(14) . 12_667
O27 Ti7 Ti8 37.73(3) . 12_667
O27 Ti7 Ti8 142.27(3) 14_556 12_667
Ti8 Ti7 Ti8 128.72(4) . 12_667
O26 Ti7 Ti8 42.33(14) 12_667 7_454
O26 Ti7 Ti8 114.11(14) 14_556 7_454
O26 Ti7 Ti8 109.57(14) 7_454 7_454
O26 Ti7 Ti8 89.76(13) . 7_454
O27 Ti7 Ti8 142.27(3) . 7_454
O27 Ti7 Ti8 37.73(3) 14_556 7_454
Ti8 Ti7 Ti8 75.47(6) . 7_454
Ti8 Ti7 Ti8 128.72(4) 12_667 7_454
O26 Ti7 Ti8 89.76(13) 12_667 14_556
O26 Ti7 Ti8 109.57(14) 14_556 14_556
O26 Ti7 Ti8 42.33(14) 7_454 14_556
O26 Ti7 Ti8 114.11(14) . 14_556
O27 Ti7 Ti8 37.73(3) . 14_556
O27 Ti7 Ti8 142.27(3) 14_556 14_556
Ti8 Ti7 Ti8 128.71(4) . 14_556
Ti8 Ti7 Ti8 75.47(6) 12_667 14_556
Ti8 Ti7 Ti8 128.72(4) 7_454 14_556
O28 Ti8 O27 97.7(3) . 14_556
O28 Ti8 O25 96.1(2) . 7_454
O27 Ti8 O25 96.86(18) 14_556 7_454
O28 Ti8 O21 94.5(3) . 14_556
O27 Ti8 O21 167.0(3) 14_556 14_556
O25 Ti8 O21 86.1(2) 7_454 14_556
O28 Ti8 O15 95.0(2) . .
O27 Ti8 O15 90.91(19) 14_556 .
O25 Ti8 O15 165.4(3) 7_454 .
O21 Ti8 O15 83.7(3) 14_556 .
O28 Ti8 O26 174.4(3) . 14_556
O27 Ti8 O26 76.8(2) 14_556 14_556
O25 Ti8 O26 83.5(2) 7_454 14_556
O21 Ti8 O26 91.0(2) 14_556 14_556
O15 Ti8 O26 86.3(2) . 14_556
O28 Ti8 Ti7 135.0(2) . .
O27 Ti8 Ti7 39.54(19) 14_556 .
O25 Ti8 Ti7 80.54(15) 7_454 .
O21 Ti8 Ti7 129.5(2) 14_556 .
O15 Ti8 Ti7 98.06(16) . .
O26 Ti8 Ti7 39.40(13) 14_556 .
C7 O1 Ti3 137.6(5) . 16_656
C7 O2 Ti2 133.6(5) . .
C8 O3 Ti2 133.8(5) . .
C8 O4 Ti1 131.1(5) . .
C9 O5 Ti1 134.4(6) . .
C15 O6 Ti1 129.6(5) . .
C15 O6 Ti2 131.7(5) . .
Ti1 O6 Ti2 98.3(2) . .
C15 O7 Ti3 143.2(6) . 16_656
C16 O8 Ti1 163.4(11) . .
C19 O9 Ti1 152.8(12) . .
C22 O10 Ti2 127.0(6) . .
C22 O10 Ti1 119.4(5) . .
Ti2 O10 Ti1 113.5(3) . .
Ti2 O11 Ti4 127.6(2) . .
Ti2 O11 Ti3 129.1(2) . 16_656
Ti4 O11 Ti3 98.07(19) . 16_656
Ti2 O12 Ti3 143.6(3) . .
C25 O13 Ti3 159.5(11) . .
Ti3 O14 Ti3 154.4(4) 7_554 .
Ti3 O14 Ti4 102.8(2) 7_554 .
Ti3 O14 Ti4 102.8(2) . .
C35 O15 Ti8 136.6(5) . .
C35 O16 Ti6 135.1(5) . 14_556
C36 O17 Ti6 131.7(6) . .
C36 O18 Ti5 132.6(6) . .
C37 O19 Ti5 135.3(7) . .
C43 O20 Ti5 129.1(6) . .
C43 O20 Ti6 131.3(6) . .
Ti5 O20 Ti6 99.5(3) . .
C43 O21 Ti8 144.2(6) . 12_667
C44 O22 Ti5 150.9(13) . .
C47 O23 Ti5 158.0(15) . .
C50 O24 Ti6 128.7(5) . .
C50 O24 Ti5 117.4(5) . .
Ti6 O24 Ti5 113.8(3) . .
Ti6 O25 Ti8 144.0(3) . 7_454
Ti6 O26 Ti7 128.0(2) . .
Ti6 O26 Ti8 128.5(2) . 12_667
Ti7 O26 Ti8 98.3(2) . 12_667
Ti8 O27 Ti8 154.5(4) 12_667 14_556
Ti8 O27 Ti7 102.73(19) 12_667 .
Ti8 O27 Ti7 102.73(19) 14_556 .
C53 O28 Ti8 164.6(9) . .
C6 C1 C2 120.3(8) . .
C6 C1 C7 116.9(8) . .
C2 C1 C7 122.8(7) . .
C1 C2 C3 117.8(8) . .
C1 C2 C8 121.7(7) . 10_666
C3 C2 C8 120.2(8) . 10_666
C4 C3 C2 122.3(9) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 119.2(9) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 118.2(9) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C1 C6 C5 122.0(10) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
O1 C7 O2 126.5(7) . .
O1 C7 C1 115.6(7) . .
O2 C7 C1 117.4(8) . .
O4 C8 O3 126.1(8) . .
O4 C8 C2 118.9(7) . 16_656
O3 C8 C2 114.9(8) . 16_656
O5 C9 C14 118.0(10) . .
O5 C9 C10 124.6(9) . .
C14 C9 C10 117.4(10) . .
C11 C10 C9 119.4(8) . .
C11 C10 C15 119.1(8) . .
C9 C10 C15 121.5(9) . .
C10 C11 C12 121.8(10) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C11 C12 C13 120.0(11) . .
C11 C12 Cl1 121.1(9) . .
C13 C12 Cl1 118.9(10) . .
C14 C13 C12 119.8(11) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C9 121.3(11) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
O7 C15 O6 121.3(7) . .
O7 C15 C10 115.5(8) . .
O6 C15 C10 123.1(8) . .
O8 C16 C18 103.1(17) . .
O8 C16 C17 107.5(18) . .
C18 C16 C17 111.8(17) . .
O8 C16 H16 111.4 . .
C18 C16 H16 111.4 . .
C17 C16 H16 111.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 C20 117(2) . .
O9 C19 C21 116.9(17) . .
C20 C19 C21 117.4(18) . .
O9 C19 H19 100.2 . .
C20 C19 H19 100.2 . .
C21 C19 H19 100.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O10 C22 C24 111.6(10) . .
O10 C22 C23 112.3(11) . .
C24 C22 C23 124.1(12) . .
O10 C22 H22 101.6 . .
C24 C22 H22 101.6 . .
C23 C22 H22 101.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C27 156(3) . .
C26 C25 O13 95(2) . .
C27 C25 O13 86(2) . .
C26 C25 H25 101.7 . .
C27 C25 H25 101.7 . .
O13 C25 H25 101.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C34 C29 C30 119.3(9) . .
C34 C29 C35 124.6(8) . .
C30 C29 C35 116.0(9) . .
C31 C30 C29 119.8(10) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 121.3(10) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 119.4(10) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C34 C33 C32 120.6(10) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C33 C34 C29 119.5(9) . .
C33 C34 C36 118.9(9) . .
C29 C34 C36 121.7(8) . .
O15 C35 O16 126.6(7) . .
O15 C35 C29 116.3(8) . .
O16 C35 C29 116.8(8) . .
O18 C36 O17 126.6(9) . .
O18 C36 C34 119.6(8) . .
O17 C36 C34 113.7(8) . .
O19 C37 C38 123.5(7) . .
O19 C37 C42 116.5(7) . .
C38 C37 C42 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 C43 115.1(8) . .
C37 C38 C43 124.6(8) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 Cl2 123.1(7) . .
C39 C40 Cl2 116.9(7) . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
O21 C43 O20 121.0(8) . .
O21 C43 C38 118.7(10) . .
O20 C43 C38 120.3(11) . .
C45 C44 O22 110(2) . .
C45 C44 C46 117(2) . .
O22 C44 C46 113.6(18) . .
C45 C44 H44 105.0 . .
O22 C44 H44 105.0 . .
C46 C44 H44 105.0 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C49 C47 C48 93(3) . .
C49 C47 O23 106(3) . .
C48 C47 O23 100(2) . .
C49 C47 H47 117.9 . .
C48 C47 H47 117.9 . .
O23 C47 H47 117.9 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O24 C50 C52 109.9(9) . .
O24 C50 C51 110.7(8) . .
C52 C50 C51 114.9(10) . .
O24 C50 H50 107.0 . .
C52 C50 H50 107.0 . .
C51 C50 H50 107.0 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 O28 118(2) . .
C54 C53 C55 114.2(16) . .
O28 C53 C55 116.0(13) . .
C54 C53 H53 101.5 . .
O28 C53 H53 101.5 . .
C55 C53 H53 101.5 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O8 1.756(6) .
Ti1 O9 1.762(8) .
Ti1 O5 1.917(7) .
Ti1 O10 2.016(5) .
Ti1 O6 2.166(5) .
Ti1 O4 2.209(6) .
Ti1 Ti2 3.369(2) .
Ti2 O12 1.721(5) .
Ti2 O11 1.892(5) .
Ti2 O3 1.988(5) .
Ti2 O10 2.014(5) .
Ti2 O2 2.028(5) .
Ti2 O6 2.286(6) .
Ti3 O13 1.737(6) .
Ti3 O14 1.904(2) .
Ti3 O12 1.931(5) .
Ti3 O7 2.013(5) 10_666
Ti3 O1 2.046(5) 10_666
Ti3 O11 2.073(5) 10_666
Ti3 Ti4 3.0447(14) .
Ti4 O11 1.958(4) .
Ti4 O11 1.958(4) 16_656
Ti4 O11 1.958(4) 10_666
Ti4 O11 1.958(4) 7_554
Ti4 O14 1.991(7) .
Ti4 O14 1.991(7) 10_666
Ti4 Ti3 3.0446(14) 7_554
Ti4 Ti3 3.0446(13) 10_666
Ti4 Ti3 3.0446(13) 16_656
Ti5 O22 1.769(8) .
Ti5 O23 1.779(8) .
Ti5 O19 1.925(8) .
Ti5 O24 2.021(5) .
Ti5 O20 2.169(7) .
Ti5 O18 2.173(7) .
Ti5 Ti6 3.376(2) .
Ti6 O25 1.727(5) .
Ti6 O26 1.891(5) .
Ti6 O17 2.001(5) .
Ti6 O24 2.009(5) .
Ti6 O16 2.030(6) 12_667
Ti6 O20 2.253(6) .
Ti7 O26 1.954(4) 12_667
Ti7 O26 1.954(4) 14_556
Ti7 O26 1.954(4) 7_454
Ti7 O26 1.954(4) .
Ti7 O27 1.988(6) .
Ti7 O27 1.989(6) 14_556
Ti7 Ti8 3.0469(14) .
Ti7 Ti8 3.0469(14) 12_667
Ti7 Ti8 3.0469(14) 7_454
Ti7 Ti8 3.0469(14) 14_556
Ti8 O28 1.740(6) .
Ti8 O27 1.912(2) 14_556
Ti8 O25 1.928(5) 7_454
Ti8 O21 2.003(7) 14_556
Ti8 O15 2.023(5) .
Ti8 O26 2.073(5) 14_556
O1 C7 1.260(9) .
O1 Ti3 2.046(5) 16_656
O2 C7 1.264(9) .
O3 C8 1.259(9) .
O4 C8 1.246(9) .
O5 C9 1.316(11) .
O6 C15 1.281(9) .
O7 C15 1.252(9) .
O7 Ti3 2.013(5) 16_656
O8 C16 1.439(13) .
O9 C19 1.344(19) .
O10 C22 1.439(10) .
O11 Ti3 2.073(5) 16_656
O13 C25 1.71(3) .
O14 Ti3 1.904(2) 7_554
O15 C35 1.251(9) .
O16 C35 1.256(9) .
O16 Ti6 2.030(6) 14_556
O17 C36 1.300(10) .
O18 C36 1.207(10) .
O19 C37 1.281(11) .
O20 C43 1.281(11) .
O21 C43 1.253(12) .
O21 Ti8 2.003(7) 12_667
O22 C44 1.397(16) .
O23 C47 1.54(2) .
O24 C50 1.455(10) .
O25 Ti8 1.928(5) 7_454
O26 Ti8 2.073(5) 12_667
O27 Ti8 1.912(2) 12_667
O27 Ti8 1.912(2) 14_556
O28 C53 1.383(14) .
C1 C6 1.360(11) .
C1 C2 1.380(11) .
C1 C7 1.523(10) .
C2 C3 1.394(11) .
C2 C8 1.510(11) 10_666
C3 C4 1.360(12) .
C3 H3 0.9300 .
C4 C5 1.398(13) .
C4 H4 0.9300 .
C5 C6 1.382(12) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C2 1.510(11) 16_656
C9 C14 1.408(13) .
C9 C10 1.418(12) .
C10 C11 1.354(12) .
C10 C15 1.465(11) .
C11 C12 1.358(13) .
C11 H11 0.9300 .
C12 C13 1.382(15) .
C12 Cl1 1.707(12) .
C13 C14 1.347(15) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C18 1.465(17) .
C16 C17 1.500(17) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.36(2) .
C19 C21 1.42(2) .
C19 H19 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C24 1.459(16) .
C22 C23 1.461(16) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.50(3) .
C25 C27 1.503(18) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 C34 1.383(12) .
C29 C30 1.393(12) .
C29 C35 1.529(11) .
C30 C31 1.385(13) .
C30 H30 0.9300 .
C31 C32 1.340(15) .
C31 H31 0.9300 .
C32 C33 1.398(14) .
C32 H32 0.9300 .
C33 C34 1.380(12) .
C33 H33 0.9300 .
C34 C36 1.499(12) .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 C43 1.459(10) .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 Cl2 1.765(11) .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 H42 0.9300 .
C44 C45 1.35(3) .
C44 C46 1.35(2) .
C44 H44 0.9800 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C49 1.36(3) .
C47 C48 1.46(4) .
C47 H47 0.9800 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C52 1.501(14) .
C50 C51 1.510(13) .
C50 H50 0.9800 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.26(2) .
C53 C55 1.44(2) .
C53 H53 0.9800 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
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
O9 Ti1 O8 C16 103(4) . .
O5 Ti1 O8 C16 6(4) . .
O10 Ti1 O8 C16 -160(4) . .
O6 Ti1 O8 C16 -78(4) . .
O4 Ti1 O8 C16 -78(4) . .
Ti2 Ti1 O8 C16 -141(4) . .
O8 Ti1 O9 C19 -29(3) . .
O5 Ti1 O9 C19 67(3) . .
O10 Ti1 O9 C19 -134(3) . .
O6 Ti1 O9 C19 151(3) . .
Ti2 Ti1 O9 C19 -167(3) . .
O12 Ti2 O11 Ti4 -3.4(3) . .
O3 Ti2 O11 Ti4 -100.4(3) . .
O10 Ti2 O11 Ti4 171.1(7) . .
O2 Ti2 O11 Ti4 97.1(3) . .
O6 Ti2 O11 Ti4 179.6(3) . .
Ti1 Ti2 O11 Ti4 -173.74(16) . .
O12 Ti2 O11 Ti3 -152.1(3) . 16_656
O3 Ti2 O11 Ti3 110.8(3) . 16_656
O10 Ti2 O11 Ti3 22.4(10) . 16_656
O2 Ti2 O11 Ti3 -51.6(3) . 16_656
O6 Ti2 O11 Ti3 30.9(3) . 16_656
Ti1 Ti2 O11 Ti3 37.5(4) . 16_656
O11 Ti2 O12 Ti3 1.8(5) . .
O3 Ti2 O12 Ti3 94.0(5) . .
O10 Ti2 O12 Ti3 -176.8(5) . .
O2 Ti2 O12 Ti3 -88.3(5) . .
O6 Ti2 O12 Ti3 166.2(9) . .
Ti1 Ti2 O12 Ti3 172.5(3) . .
O14 Ti3 O13 C25 -127(3) . .
O12 Ti3 O13 C25 -30(3) . .
O7 Ti3 O13 C25 56(3) 10_666 .
O1 Ti3 O13 C25 141(3) 10_666 .
Ti4 Ti3 O13 C25 -113(3) . .
O23 Ti5 O22 C44 34(2) . .
O19 Ti5 O22 C44 -65(2) . .
O24 Ti5 O22 C44 138(2) . .
O20 Ti5 O22 C44 -149(2) . .
Ti6 Ti5 O22 C44 171(2) . .
O22 Ti5 O23 C47 -162(3) . .
O19 Ti5 O23 C47 -63(3) . .
O24 Ti5 O23 C47 101(3) . .
O20 Ti5 O23 C47 30(4) . .
O18 Ti5 O23 C47 19(3) . .
Ti6 Ti5 O23 C47 80(3) . .
O26 Ti6 O25 Ti8 2.4(6) . 7_454
O17 Ti6 O25 Ti8 -89.6(6) . 7_454
O24 Ti6 O25 Ti8 179.8(5) . 7_454
O16 Ti6 O25 Ti8 91.8(6) 12_667 7_454
O20 Ti6 O25 Ti8 -154.9(9) . 7_454
Ti5 Ti6 O25 Ti8 -166.6(4) . 7_454
O25 Ti6 O26 Ti7 2.1(4) . .
O17 Ti6 O26 Ti7 97.7(3) . .
O24 Ti6 O26 Ti7 -168.6(7) . .
O16 Ti6 O26 Ti7 -98.7(3) 12_667 .
O20 Ti6 O26 Ti7 177.6(3) . .
Ti5 Ti6 O26 Ti7 170.62(17) . .
O25 Ti6 O26 Ti8 150.8(3) . 12_667
O17 Ti6 O26 Ti8 -113.7(3) . 12_667
O24 Ti6 O26 Ti8 -19.9(10) . 12_667
O16 Ti6 O26 Ti8 50.0(3) 12_667 12_667
O20 Ti6 O26 Ti8 -33.7(3) . 12_667
Ti5 Ti6 O26 Ti8 -40.7(4) . 12_667
O27 Ti8 O28 C53 86(4) 14_556 .
O25 Ti8 O28 C53 -11(4) 7_454 .
O21 Ti8 O28 C53 -98(4) 14_556 .
O15 Ti8 O28 C53 178(4) . .
Ti7 Ti8 O28 C53 71(4) . .
C6 C1 C2 C3 1.5(13) . .
C7 C1 C2 C3 -175.6(8) . .
C6 C1 C2 C8 -173.1(8) . 10_666
C7 C1 C2 C8 9.9(12) . 10_666
C1 C2 C3 C4 1.1(14) . .
C8 C2 C3 C4 175.7(9) 10_666 .
C2 C3 C4 C5 -3.7(16) . .
C3 C4 C5 C6 3.7(16) . .
C2 C1 C6 C5 -1.3(15) . .
C7 C1 C6 C5 175.9(9) . .
C4 C5 C6 C1 -1.2(16) . .
Ti3 O1 C7 O2 -6.6(13) 16_656 .
Ti3 O1 C7 C1 -178.5(5) 16_656 .
Ti2 O2 C7 O1 -1.9(12) . .
Ti2 O2 C7 C1 169.9(5) . .
C6 C1 C7 O1 65.2(10) . .
C2 C1 C7 O1 -117.7(9) . .
C6 C1 C7 O2 -107.5(9) . .
C2 C1 C7 O2 69.7(10) . .
Ti1 O4 C8 O3 1.0(13) . .
Ti1 O4 C8 C2 179.8(5) . 16_656
Ti2 O3 C8 O4 6.6(14) . .
Ti2 O3 C8 C2 -172.2(5) . 16_656
Ti1 O5 C9 C14 -162.7(8) . .
Ti1 O5 C9 C10 18.1(16) . .
O5 C9 C10 C11 177.6(10) . .
C14 C9 C10 C11 -1.6(15) . .
O5 C9 C10 C15 0.9(16) . .
C14 C9 C10 C15 -178.3(9) . .
C9 C10 C11 C12 2.4(18) . .
C15 C10 C11 C12 179.2(12) . .
C10 C11 C12 C13 0(2) . .
C10 C11 C12 Cl1 -179.6(10) . .
C11 C12 C13 C14 -4(3) . .
Cl1 C12 C13 C14 176.0(13) . .
C12 C13 C14 C9 5(2) . .
O5 C9 C14 C13 178.8(13) . .
C10 C9 C14 C13 -1.9(19) . .
Ti3 O7 C15 O6 1.6(14) 16_656 .
Ti3 O7 C15 C10 179.1(6) 16_656 .
Ti1 O6 C15 O7 173.6(5) . .
Ti2 O6 C15 O7 -14.8(12) . .
Ti1 O6 C15 C10 -3.7(12) . .
Ti2 O6 C15 C10 167.8(6) . .
C11 C10 C15 O7 -0.9(13) . .
C9 C10 C15 O7 175.9(8) . .
C11 C10 C15 O6 176.6(9) . .
C9 C10 C15 O6 -6.7(13) . .
Ti1 O8 C16 C18 -3(5) . .
Ti1 O8 C16 C17 -121(4) . .
Ti1 O9 C19 C20 -85(4) . .
Ti1 O9 C19 C21 129(2) . .
Ti2 O10 C22 C24 57.3(14) . .
Ti1 O10 C22 C24 -118.8(10) . .
Ti2 O10 C22 C23 -87.2(12) . .
Ti1 O10 C22 C23 96.7(11) . .
Ti3 O13 C25 C26 81(4) . .
Ti3 O13 C25 C27 -123(3) . .
C34 C29 C30 C31 -0.9(17) . .
C35 C29 C30 C31 178.5(11) . .
C29 C30 C31 C32 1(2) . .
C30 C31 C32 C33 -2(2) . .
C31 C32 C33 C34 3.3(19) . .
C32 C33 C34 C29 -3.5(16) . .
C32 C33 C34 C36 177.8(10) . .
C30 C29 C34 C33 2.3(15) . .
C35 C29 C34 C33 -177.1(9) . .
C30 C29 C34 C36 -179.0(10) . .
C35 C29 C34 C36 1.6(15) . .
Ti8 O15 C35 O16 -3.5(14) . .
Ti8 O15 C35 C29 -176.9(6) . .
Ti6 O16 C35 O15 -0.8(13) 14_556 .
Ti6 O16 C35 C29 172.6(6) 14_556 .
C34 C29 C35 O15 -109.3(10) . .
C30 C29 C35 O15 71.4(12) . .
C34 C29 C35 O16 76.7(12) . .
C30 C29 C35 O16 -102.7(10) . .
Ti5 O18 C36 O17 -6.8(17) . .
Ti5 O18 C36 C34 175.5(6) . .
Ti6 O17 C36 O18 -4.2(16) . .
Ti6 O17 C36 C34 173.6(6) . .
C33 C34 C36 O18 15.2(15) . .
C29 C34 C36 O18 -163.5(10) . .
C33 C34 C36 O17 -162.8(9) . .
C29 C34 C36 O17 18.5(13) . .
Ti5 O19 C37 C38 -10.8(15) . .
Ti5 O19 C37 C42 168.5(7) . .
O19 C37 C38 C39 179.3(10) . .
C42 C37 C38 C39 0.0 . .
O19 C37 C38 C43 -6.9(11) . .
C42 C37 C38 C43 173.9(8) . .
C37 C38 C39 C40 0.0 . .
C43 C38 C39 C40 -174.4(7) . .
C38 C39 C40 C41 0.0 . .
C38 C39 C40 Cl2 -178.7(8) . .
C39 C40 C41 C42 0.0 . .
Cl2 C40 C41 C42 178.6(9) . .
C40 C41 C42 C37 0.0 . .
O19 C37 C42 C41 -179.3(10) . .
C38 C37 C42 C41 0.0 . .
Ti8 O21 C43 O20 -13.5(17) 12_667 .
Ti8 O21 C43 C38 165.2(7) 12_667 .
Ti5 O20 C43 O21 -167.1(6) . .
Ti6 O20 C43 O21 15.4(14) . .
Ti5 O20 C43 C38 14.2(12) . .
Ti6 O20 C43 C38 -163.3(5) . .
C39 C38 C43 O21 -1.0(11) . .
C37 C38 C43 O21 -175.2(7) . .
C39 C38 C43 O20 177.7(7) . .
C37 C38 C43 O20 3.6(12) . .
Ti5 O22 C44 C45 -77(3) . .
Ti5 O22 C44 C46 56(4) . .
Ti5 O23 C47 C49 42(5) . .
Ti5 O23 C47 C48 138(4) . .
Ti6 O24 C50 C52 76.5(10) . .
Ti5 O24 C50 C52 -107.1(8) . .
Ti6 O24 C50 C51 -51.4(12) . .
Ti5 O24 C50 C51 125.0(8) . .
Ti8 O28 C53 C54 106(4) . .
Ti8 O28 C53 C55 -35(5) . .
