#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305112.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_4305112
loop_
_publ_author_name
'Olga Buitrago'
'Marta E. G. Mosquera'
'Gerardo Jiménez'
'Tomás Cuenca'
_publ_contact_author
;      Marta E. G. Mosquera
       Departamento de Química Inorgánica
       Facultad de Farmacia
       Universidad de Alcalá
       Campus Universitario
       28871 Alcalá de Henares
       Spain
;
_publ_contact_author_email       martaeg.mosquera@uah.es
_publ_contact_author_fax         '0034 91 8854683'
_publ_contact_author_phone       '0034 91 8854779'
_publ_section_title
;
Organotitanoxanes with Unique Structure among Transition-Element
Organometallic Oxide Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3940
_journal_page_last               3942
_journal_paper_doi               10.1021/ic8003646
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H72 Cl2 O7 Si4 Ti4'
_chemical_formula_sum            'C44 H72 Cl2 O7 Si4 Ti4'
_chemical_formula_weight         1087.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 105.610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.911(3)
_cell_length_b                   18.9580(17)
_cell_length_c                   22.923(5)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.461
_cell_measurement_theta_min      3.316
_cell_measurement_wavelength     0.71073
_cell_volume                     5403.8(18)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45111
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         12400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0587
_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)+(0.0637P)²+2.0798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                7038
_reflns_number_total             12400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003646-file003_2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.65186(6) 0.31928(4) 0.06689(3) 0.01841(17) Uani 1 1 d . . .
Ti2 Ti 0.86910(6) 0.36960(4) 0.19699(3) 0.01836(17) Uani 1 1 d . . .
Ti3 Ti 0.72261(6) 0.19487(4) -0.02133(3) 0.02240(18) Uani 1 1 d . . .
Ti4 Ti 1.10639(6) 0.29420(4) 0.20170(3) 0.02226(18) Uani 1 1 d . . .
O1 O 0.7435(2) 0.35488(14) 0.13620(11) 0.0211(6) Uani 1 1 d . . .
O2 O 0.9618(2) 0.29902(14) 0.18474(12) 0.0214(6) Uani 1 1 d . . .
O3 O 0.7409(2) 0.26799(14) 0.03079(12) 0.0226(6) Uani 1 1 d . . .
O4 O 1.1453(2) 0.32670(16) 0.28020(13) 0.0304(7) Uani 1 1 d . . .
O5 O 0.6037(2) 0.22384(15) -0.08067(13) 0.0318(7) Uani 1 1 d . . .
O6 O 0.9392(2) 0.44782(14) 0.17670(12) 0.0258(7) Uani 1 1 d . . .
O7 O 0.5757(2) 0.24476(14) 0.08852(12) 0.0236(6) Uani 1 1 d . . .
Cl1 Cl 0.86158(10) 0.20826(6) -0.06535(5) 0.0376(3) Uani 1 1 d . . .
Cl2 Cl 1.14204(10) 0.17501(6) 0.21229(6) 0.0423(3) Uani 1 1 d . . .
Si1 Si 0.52877(10) 0.29509(7) -0.10020(5) 0.0308(3) Uani 1 1 d . . .
Si2 Si 1.08549(10) 0.32868(8) 0.33583(5) 0.0345(3) Uani 1 1 d . . .
Si3 Si 0.55798(9) 0.15848(6) 0.08216(5) 0.0238(3) Uani 1 1 d . . .
Si4 Si 1.04990(10) 0.47605(6) 0.16090(6) 0.0284(3) Uani 1 1 d . . .
C1 C 0.5681(6) 0.3412(3) -0.1627(2) 0.0613(17) Uani 1 1 d . . .
H1A H 0.6412 0.357 -0.1485 0.092 Uiso 1 1 calc R . .
H1B H 0.5218 0.381 -0.1758 0.092 Uiso 1 1 calc R . .
H1C H 0.5616 0.3093 -0.196 0.092 Uiso 1 1 calc R . .
C2 C 1.1591(5) 0.3922(4) 0.3952(3) 0.081(2) Uani 1 1 d . . .
H2A H 1.155 0.4387 0.3781 0.121 Uiso 1 1 calc R . .
H2B H 1.2331 0.3782 0.4094 0.121 Uiso 1 1 calc R . .
H2C H 1.127 0.3922 0.4284 0.121 Uiso 1 1 calc R . .
C3 C 0.3863(4) 0.2663(4) -0.1314(3) 0.0640(18) Uani 1 1 d . . .
H3A H 0.3626 0.2422 -0.1005 0.096 Uiso 1 1 calc R . .
H3B H 0.3814 0.2351 -0.165 0.096 Uiso 1 1 calc R . .
H3C H 0.3416 0.3068 -0.1448 0.096 Uiso 1 1 calc R . .
C4 C 1.0976(5) 0.2400(4) 0.3729(3) 0.068(2) Uani 1 1 d . . .
H4A H 1.061 0.2055 0.344 0.101 Uiso 1 1 calc R . .
H4B H 1.066 0.2415 0.4063 0.101 Uiso 1 1 calc R . .
H4C H 1.1722 0.2275 0.3874 0.101 Uiso 1 1 calc R . .
C5 C 0.4150(4) 0.1363(3) 0.0432(2) 0.0426(13) Uani 1 1 d . . .
H5A H 0.396 0.1563 0.0033 0.064 Uiso 1 1 calc R . .
H5B H 0.369 0.1553 0.066 0.064 Uiso 1 1 calc R . .
H5C H 0.4067 0.086 0.0404 0.064 Uiso 1 1 calc R . .
C6 C 1.1301(4) 0.5358(3) 0.2212(2) 0.0451(13) Uani 1 1 d . . .
H6A H 1.1521 0.5105 0.2588 0.068 Uiso 1 1 calc R . .
H6B H 1.0868 0.5755 0.2258 0.068 Uiso 1 1 calc R . .
H6C H 1.1925 0.552 0.21 0.068 Uiso 1 1 calc R . .
C7 C 0.5864(4) 0.1170(2) 0.1595(2) 0.0393(12) Uani 1 1 d . . .
H7A H 0.6593 0.1267 0.1816 0.059 Uiso 1 1 calc R . .
H7B H 0.576 0.0669 0.1553 0.059 Uiso 1 1 calc R . .
H7C H 0.5383 0.1362 0.1808 0.059 Uiso 1 1 calc R . .
C8 C 1.0106(4) 0.5294(3) 0.0896(2) 0.0456(13) Uani 1 1 d . . .
H8A H 0.9689 0.5007 0.0572 0.068 Uiso 1 1 calc R . .
H8B H 1.0741 0.5455 0.0796 0.068 Uiso 1 1 calc R . .
H8C H 0.9686 0.5692 0.0954 0.068 Uiso 1 1 calc R . .
C11 C 0.5480(3) 0.3551(2) -0.03213(18) 0.0246(9) Uani 1 1 d . . .
C12 C 0.6351(3) 0.4052(2) -0.01165(18) 0.0271(10) Uani 1 1 d . . .
C13 C 0.6197(4) 0.4429(2) 0.03882(19) 0.0308(11) Uani 1 1 d . . .
C14 C 0.5246(3) 0.4163(2) 0.05200(19) 0.0271(10) Uani 1 1 d . . .
C15 C 0.4803(3) 0.3634(2) 0.00794(18) 0.0244(9) Uani 1 1 d . . .
C16 C 0.3768(4) 0.3258(3) 0.0062(2) 0.0383(12) Uani 1 1 d . . .
H16A H 0.361 0.2925 -0.0265 0.057 Uiso 1 1 calc R . .
H16B H 0.3195 0.3596 0.0002 0.057 Uiso 1 1 calc R . .
H16C H 0.384 0.3015 0.0438 0.057 Uiso 1 1 calc R . .
C17 C 0.4770(4) 0.4413(3) 0.1019(2) 0.0463(14) Uani 1 1 d . . .
H17A H 0.5223 0.4771 0.1253 0.069 Uiso 1 1 calc R . .
H17B H 0.4719 0.4023 0.1277 0.069 Uiso 1 1 calc R . .
H17C H 0.4066 0.4604 0.0844 0.069 Uiso 1 1 calc R . .
C18 C 0.6913(4) 0.5017(2) 0.0721(2) 0.0465(14) Uani 1 1 d . . .
H18A H 0.6639 0.5186 0.1046 0.07 Uiso 1 1 calc R . .
H18B H 0.6922 0.5397 0.0445 0.07 Uiso 1 1 calc R . .
H18C H 0.763 0.4842 0.0883 0.07 Uiso 1 1 calc R . .
C19 C 0.7295(4) 0.4160(3) -0.0387(2) 0.0407(12) Uani 1 1 d . . .
H19A H 0.7225 0.3846 -0.0725 0.061 Uiso 1 1 calc R . .
H19B H 0.7955 0.4062 -0.0086 0.061 Uiso 1 1 calc R . .
H19C H 0.73 0.4639 -0.0522 0.061 Uiso 1 1 calc R . .
C21 C 0.9395(4) 0.3548(2) 0.30372(17) 0.0254(10) Uani 1 1 d . . .
C22 C 0.8491(4) 0.3080(2) 0.28329(17) 0.0252(10) Uani 1 1 d . . .
C23 C 0.7539(3) 0.3492(2) 0.26366(18) 0.0267(10) Uani 1 1 d . . .
C24 C 0.7834(3) 0.4213(2) 0.26879(17) 0.0246(9) Uani 1 1 d . . .
C25 C 0.8959(3) 0.4255(2) 0.29393(17) 0.0246(9) Uani 1 1 d . . .
C26 C 0.9555(4) 0.4944(2) 0.3090(2) 0.0408(12) Uani 1 1 d . . .
H26A H 1.0308 0.4852 0.3257 0.061 Uiso 1 1 calc R . .
H26B H 0.9284 0.5198 0.338 0.061 Uiso 1 1 calc R . .
H26C H 0.9453 0.5221 0.2728 0.061 Uiso 1 1 calc R . .
C27 C 0.7090(4) 0.4847(3) 0.2523(2) 0.0434(13) Uani 1 1 d . . .
H27A H 0.6365 0.4687 0.2358 0.065 Uiso 1 1 calc R . .
H27B H 0.7304 0.5129 0.2227 0.065 Uiso 1 1 calc R . .
H27C H 0.7132 0.5124 0.2879 0.065 Uiso 1 1 calc R . .
C28 C 0.6402(4) 0.3207(3) 0.2422(2) 0.0414(12) Uani 1 1 d . . .
H28A H 0.642 0.2701 0.243 0.062 Uiso 1 1 calc R . .
H28B H 0.6078 0.3367 0.2017 0.062 Uiso 1 1 calc R . .
H28C H 0.5988 0.3374 0.2685 0.062 Uiso 1 1 calc R . .
C29 C 0.8507(5) 0.2276(2) 0.2830(2) 0.0421(13) Uani 1 1 d . . .
H29A H 0.9234 0.2113 0.2981 0.063 Uiso 1 1 calc R . .
H29B H 0.8215 0.2108 0.2424 0.063 Uiso 1 1 calc R . .
H29C H 0.8081 0.2101 0.3083 0.063 Uiso 1 1 calc R . .
C31 C 0.6513(3) 0.1207(2) 0.03899(18) 0.0235(9) Uani 1 1 d . . .
C32 C 0.6288(4) 0.0863(2) -0.01944(19) 0.0313(11) Uani 1 1 d . . .
C33 C 0.7289(4) 0.0666(2) -0.0302(2) 0.0370(12) Uani 1 1 d . . .
C34 C 0.8139(4) 0.0863(2) 0.0215(2) 0.0335(11) Uani 1 1 d . . .
C35 C 0.7677(4) 0.1190(2) 0.06426(18) 0.0249(9) Uani 1 1 d . . .
C36 C 0.8310(4) 0.1468(2) 0.12537(19) 0.0333(11) Uani 1 1 d . . .
H36A H 0.7824 0.1666 0.1462 0.05 Uiso 1 1 calc R . .
H36B H 0.88 0.1826 0.1198 0.05 Uiso 1 1 calc R . .
H36C H 0.8707 0.1089 0.149 0.05 Uiso 1 1 calc R . .
C37 C 0.9324(4) 0.0714(3) 0.0303(3) 0.0513(15) Uani 1 1 d . . .
H37A H 0.9425 0.0489 -0.0053 0.077 Uiso 1 1 calc R . .
H37B H 0.9579 0.0409 0.0646 0.077 Uiso 1 1 calc R . .
H37C H 0.9718 0.1149 0.0371 0.077 Uiso 1 1 calc R . .
C38 C 0.7466(6) 0.0298(3) -0.0854(3) 0.0636(18) Uani 1 1 d . . .
H38A H 0.6785 0.0219 -0.1144 0.095 Uiso 1 1 calc R . .
H38B H 0.7818 -0.0146 -0.0735 0.095 Uiso 1 1 calc R . .
H38C H 0.7908 0.0588 -0.1033 0.095 Uiso 1 1 calc R . .
C39 C 0.5203(4) 0.0743(3) -0.0638(2) 0.0486(14) Uani 1 1 d . . .
H39A H 0.4649 0.0918 -0.0468 0.073 Uiso 1 1 calc R . .
H39B H 0.5098 0.0248 -0.0718 0.073 Uiso 1 1 calc R . .
H39C H 0.5172 0.0988 -0.1009 0.073 Uiso 1 1 calc R . .
C41 C 1.1315(3) 0.3964(2) 0.15083(18) 0.0248(9) Uani 1 1 d . . .
C42 C 1.2391(3) 0.3728(2) 0.18307(19) 0.0306(10) Uani 1 1 d . . .
C43 C 1.2593(3) 0.3068(2) 0.15842(19) 0.0281(10) Uani 1 1 d . . .
C44 C 1.1675(3) 0.2892(2) 0.10939(19) 0.0273(10) Uani 1 1 d . . .
C45 C 1.0905(3) 0.3443(2) 0.10408(18) 0.0243(9) Uani 1 1 d . . .
C46 C 0.9831(3) 0.3465(3) 0.05654(19) 0.0327(11) Uani 1 1 d . . .
H46A H 0.945 0.3885 0.0617 0.049 Uiso 1 1 calc R . .
H46B H 0.9414 0.3058 0.0609 0.049 Uiso 1 1 calc R . .
H46C H 0.9948 0.3465 0.0169 0.049 Uiso 1 1 calc R . .
C47 C 1.1570(4) 0.2256(3) 0.0685(2) 0.0437(13) Uani 1 1 d . . .
H47A H 1.2198 0.1965 0.0819 0.066 Uiso 1 1 calc R . .
H47B H 1.1501 0.2409 0.0277 0.066 Uiso 1 1 calc R . .
H47C H 1.0944 0.199 0.07 0.066 Uiso 1 1 calc R . .
C48 C 1.3606(4) 0.2624(3) 0.1781(2) 0.0417(12) Uani 1 1 d . . .
H48A H 1.3523 0.2205 0.1537 0.063 Uiso 1 1 calc R . .
H48B H 1.3728 0.2496 0.2199 0.063 Uiso 1 1 calc R . .
H48C H 1.4208 0.2891 0.1731 0.063 Uiso 1 1 calc R . .
C49 C 1.3178(4) 0.4109(3) 0.2345(2) 0.0414(12) Uani 1 1 d . . .
H49A H 1.2861 0.4542 0.2431 0.062 Uiso 1 1 calc R . .
H49B H 1.3825 0.4211 0.2231 0.062 Uiso 1 1 calc R . .
H49C H 1.3345 0.3815 0.27 0.062 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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ti1 O3 104.21(12) . . ?
O1 Ti1 O7 108.18(12) . . ?
O3 Ti1 O7 98.96(12) . . ?
O1 Ti1 C12 107.90(14) . . ?
O3 Ti1 C12 87.86(14) . . ?
O7 Ti1 C12 140.24(14) . . ?
O1 Ti1 C11 141.27(13) . . ?
O3 Ti1 C11 88.97(13) . . ?
O7 Ti1 C11 105.36(13) . . ?
C12 Ti1 C11 35.23(14) . . ?
O1 Ti1 C15 129.67(13) . . ?
O3 Ti1 C15 121.05(13) . . ?
O7 Ti1 C15 86.61(13) . . ?
C12 Ti1 C15 57.29(14) . . ?
C11 Ti1 C15 34.71(14) . . ?
O1 Ti1 C14 95.59(13) . . ?
O3 Ti1 C14 143.97(13) . . ?
O7 Ti1 C14 103.06(14) . . ?
C12 Ti1 C14 57.19(15) . . ?
C11 Ti1 C14 57.91(14) . . ?
C15 Ti1 C14 34.34(14) . . ?
O1 Ti1 C13 84.22(13) . . ?
O3 Ti1 C13 117.83(14) . . ?
O7 Ti1 C13 137.31(14) . . ?
C12 Ti1 C13 34.13(15) . . ?
C11 Ti1 C13 57.78(14) . . ?
C15 Ti1 C13 56.86(14) . . ?
C14 Ti1 C13 34.26(15) . . ?
O1 Ti1 Ti3 123.92(9) . . ?
O3 Ti1 Ti3 22.02(9) . . ?
O7 Ti1 Ti3 82.96(9) . . ?
C12 Ti1 Ti3 90.53(11) . . ?
C11 Ti1 Ti3 78.71(10) . . ?
C15 Ti1 Ti3 105.14(10) . . ?
C14 Ti1 Ti3 136.40(10) . . ?
C13 Ti1 Ti3 124.47(11) . . ?
O1 Ti2 O6 108.55(12) . . ?
O1 Ti2 O2 104.23(12) . . ?
O6 Ti2 O2 99.16(12) . . ?
O1 Ti2 C22 106.48(14) . . ?
O6 Ti2 C22 140.43(13) . . ?
O2 Ti2 C22 89.47(13) . . ?
O1 Ti2 C21 140.19(14) . . ?
O6 Ti2 C21 105.86(14) . . ?
O2 Ti2 C21 89.29(13) . . ?
C22 Ti2 C21 35.24(15) . . ?
O1 Ti2 C25 129.90(13) . . ?
O6 Ti2 C25 85.45(13) . . ?
O2 Ti2 C25 121.14(13) . . ?
C22 Ti2 C25 57.73(14) . . ?
C21 Ti2 C25 35.19(14) . . ?
O1 Ti2 C24 96.01(13) . . ?
O6 Ti2 C24 100.89(14) . . ?
O2 Ti2 C24 145.15(13) . . ?
C22 Ti2 C24 57.33(14) . . ?
C21 Ti2 C24 57.89(14) . . ?
C25 Ti2 C24 34.05(14) . . ?
O1 Ti2 C23 83.63(13) . . ?
O6 Ti2 C23 134.78(14) . . ?
O2 Ti2 C23 120.38(14) . . ?
C22 Ti2 C23 34.44(15) . . ?
C21 Ti2 C23 57.71(14) . . ?
C25 Ti2 C23 56.59(14) . . ?
C24 Ti2 C23 33.89(14) . . ?
O1 Ti2 Ti4 124.52(9) . . ?
O6 Ti2 Ti4 81.16(9) . . ?
O2 Ti2 Ti4 23.45(8) . . ?
C22 Ti2 Ti4 93.83(11) . . ?
C21 Ti2 Ti4 79.90(11) . . ?
C25 Ti2 Ti4 104.79(10) . . ?
C24 Ti2 Ti4 136.88(10) . . ?
C23 Ti2 Ti4 128.26(11) . . ?
O3 Ti3 O5 101.23(13) . . ?
O3 Ti3 Cl1 103.16(10) . . ?
O5 Ti3 Cl1 103.74(11) . . ?
O3 Ti3 C31 94.19(13) . . ?
O5 Ti3 C31 103.56(15) . . ?
Cl1 Ti3 C31 143.90(11) . . ?
O3 Ti3 C35 87.65(13) . . ?
O5 Ti3 C35 139.60(15) . . ?
Cl1 Ti3 C35 112.51(11) . . ?
C31 Ti3 C35 36.11(14) . . ?
O3 Ti3 C32 128.69(14) . . ?
O5 Ti3 C32 86.80(15) . . ?
Cl1 Ti3 C32 124.19(12) . . ?
C31 Ti3 C32 35.63(14) . . ?
C35 Ti3 C32 58.49(15) . . ?
O3 Ti3 C33 144.94(14) . . ?
O5 Ti3 C33 105.98(16) . . ?
Cl1 Ti3 C33 91.50(12) . . ?
C31 Ti3 C33 58.37(14) . . ?
C35 Ti3 C33 57.29(14) . . ?
C32 Ti3 C33 34.36(16) . . ?
O3 Ti3 C34 114.74(14) . . ?
O5 Ti3 C34 139.89(15) . . ?
Cl1 Ti3 C34 85.44(11) . . ?
C31 Ti3 C34 58.49(15) . . ?
C35 Ti3 C34 34.23(14) . . ?
C32 Ti3 C34 57.32(16) . . ?
C33 Ti3 C34 34.04(16) . . ?
O3 Ti3 Ti1 22.76(9) . . ?
O5 Ti3 Ti1 85.87(9) . . ?
Cl1 Ti3 Ti1 123.58(4) . . ?
C31 Ti3 Ti1 81.54(10) . . ?
C35 Ti3 Ti1 88.52(10) . . ?
C32 Ti3 Ti1 111.61(11) . . ?
C33 Ti3 Ti1 139.70(11) . . ?
C34 Ti3 Ti1 121.67(11) . . ?
O2 Ti4 O4 100.85(13) . . ?
O2 Ti4 Cl2 103.77(9) . . ?
O4 Ti4 Cl2 103.36(10) . . ?
O2 Ti4 C41 97.22(14) . . ?
O4 Ti4 C41 99.97(14) . . ?
Cl2 Ti4 C41 144.81(11) . . ?
O2 Ti4 C45 87.41(13) . . ?
O4 Ti4 C45 135.67(14) . . ?
Cl2 Ti4 C45 116.92(11) . . ?
C41 Ti4 C45 35.74(14) . . ?
O2 Ti4 C42 132.75(14) . . ?
O4 Ti4 C42 86.90(14) . . ?
Cl2 Ti4 C42 119.77(12) . . ?
C41 Ti4 C42 35.90(15) . . ?
C45 Ti4 C42 58.04(14) . . ?
O2 Ti4 C43 143.94(14) . . ?
O4 Ti4 C43 109.04(14) . . ?
Cl2 Ti4 C43 88.75(11) . . ?
C41 Ti4 C43 58.64(15) . . ?
C45 Ti4 C43 57.11(14) . . ?
C42 Ti4 C43 34.23(15) . . ?
O2 Ti4 C44 111.76(13) . . ?
O4 Ti4 C44 142.28(14) . . ?
Cl2 Ti4 C44 87.20(11) . . ?
C41 Ti4 C44 58.63(14) . . ?
C45 Ti4 C44 34.23(14) . . ?
C42 Ti4 C44 57.19(15) . . ?
C43 Ti4 C44 34.09(14) . . ?
O2 Ti4 Ti2 24.31(8) . . ?
O4 Ti4 Ti2 83.99(9) . . ?
Cl2 Ti4 Ti2 125.13(4) . . ?
C41 Ti4 Ti2 83.03(11) . . ?
C45 Ti4 Ti2 87.29(10) . . ?
C42 Ti4 Ti2 114.84(12) . . ?
C43 Ti4 Ti2 140.74(11) . . ?
C44 Ti4 Ti2 119.47(10) . . ?
Ti1 O1 Ti2 159.45(16) . . ?
Ti4 O2 Ti2 132.24(15) . . ?
Ti3 O3 Ti1 135.21(16) . . ?
Si2 O4 Ti4 134.30(18) . . ?
Si1 O5 Ti3 139.10(18) . . ?
Si4 O6 Ti2 145.01(18) . . ?
Si3 O7 Ti1 142.86(17) . . ?
O5 Si1 C1 109.4(2) . . ?
O5 Si1 C3 108.0(2) . . ?
C1 Si1 C3 106.7(3) . . ?
O5 Si1 C11 109.32(16) . . ?
C1 Si1 C11 110.5(2) . . ?
C3 Si1 C11 112.9(2) . . ?
O4 Si2 C4 109.2(2) . . ?
O4 Si2 C2 108.8(3) . . ?
C4 Si2 C2 106.5(3) . . ?
O4 Si2 C21 109.09(16) . . ?
C4 Si2 C21 111.4(2) . . ?
C2 Si2 C21 111.8(2) . . ?
O7 Si3 C5 111.08(19) . . ?
O7 Si3 C7 110.08(19) . . ?
C5 Si3 C7 105.8(2) . . ?
O7 Si3 C31 109.19(16) . . ?
C5 Si3 C31 110.5(2) . . ?
C7 Si3 C31 110.1(2) . . ?
O6 Si4 C6 111.9(2) . . ?
O6 Si4 C8 108.6(2) . . ?
C6 Si4 C8 106.6(2) . . ?
O6 Si4 C41 108.13(17) . . ?
C6 Si4 C41 111.0(2) . . ?
C8 Si4 C41 110.7(2) . . ?
C15 C11 C12 105.9(4) . . ?
C15 C11 Si1 128.8(3) . . ?
C12 C11 Si1 125.3(3) . . ?
C15 C11 Ti1 73.0(2) . . ?
C12 C11 Ti1 72.1(2) . . ?
Si1 C11 Ti1 121.69(19) . . ?
C13 C12 C11 109.1(4) . . ?
C13 C12 C19 124.6(4) . . ?
C11 C12 C19 126.3(4) . . ?
C13 C12 Ti1 74.5(2) . . ?
C11 C12 Ti1 72.7(2) . . ?
C19 C12 Ti1 118.5(3) . . ?
C12 C13 C14 108.1(4) . . ?
C12 C13 C18 125.5(4) . . ?
C14 C13 C18 126.4(4) . . ?
C12 C13 Ti1 71.3(2) . . ?
C14 C13 Ti1 72.6(2) . . ?
C18 C13 Ti1 122.5(3) . . ?
C15 C14 C13 107.5(4) . . ?
C15 C14 C17 126.0(4) . . ?
C13 C14 C17 126.5(4) . . ?
C15 C14 Ti1 72.2(2) . . ?
C13 C14 Ti1 73.1(2) . . ?
C17 C14 Ti1 121.9(3) . . ?
C14 C15 C11 109.4(4) . . ?
C14 C15 C16 122.3(4) . . ?
C11 C15 C16 128.3(4) . . ?
C14 C15 Ti1 73.5(2) . . ?
C11 C15 Ti1 72.3(2) . . ?
C16 C15 Ti1 121.7(3) . . ?
C22 C21 C25 105.9(4) . . ?
C22 C21 Si2 126.8(3) . . ?
C25 C21 Si2 127.3(3) . . ?
C22 C21 Ti2 71.8(2) . . ?
C25 C21 Ti2 73.0(2) . . ?
Si2 C21 Ti2 119.54(19) . . ?
C23 C22 C21 108.7(4) . . ?
C23 C22 C29 123.9(4) . . ?
C21 C22 C29 127.4(4) . . ?
C23 C22 Ti2 75.2(2) . . ?
C21 C22 Ti2 73.0(2) . . ?
C29 C22 Ti2 119.0(3) . . ?
C24 C23 C22 108.2(4) . . ?
C24 C23 C28 125.9(4) . . ?
C22 C23 C28 125.9(4) . . ?
C24 C23 Ti2 72.7(2) . . ?
C22 C23 Ti2 70.3(2) . . ?
C28 C23 Ti2 123.7(3) . . ?
C25 C24 C23 108.3(4) . . ?
C25 C24 C27 124.6(4) . . ?
C23 C24 C27 127.1(4) . . ?
C25 C24 Ti2 72.1(2) . . ?
C23 C24 Ti2 73.4(2) . . ?
C27 C24 Ti2 121.6(3) . . ?
C24 C25 C21 108.9(4) . . ?
C24 C25 C26 123.2(4) . . ?
C21 C25 C26 127.8(4) . . ?
C24 C25 Ti2 73.8(2) . . ?
C21 C25 Ti2 71.8(2) . . ?
C26 C25 Ti2 122.1(3) . . ?
C32 C31 C35 106.7(4) . . ?
C32 C31 Si3 131.0(3) . . ?
C35 C31 Si3 122.2(3) . . ?
C32 C31 Ti3 74.6(2) . . ?
C35 C31 Ti3 73.7(2) . . ?
Si3 C31 Ti3 119.37(19) . . ?
C33 C32 C31 108.2(4) . . ?
C33 C32 C39 124.2(4) . . ?
C31 C32 C39 127.6(4) . . ?
C33 C32 Ti3 74.7(3) . . ?
C31 C32 Ti3 69.7(2) . . ?
C39 C32 Ti3 120.0(3) . . ?
C34 C33 C32 108.5(4) . . ?
C34 C33 C38 123.8(5) . . ?
C32 C33 C38 127.7(5) . . ?
C34 C33 Ti3 73.0(2) . . ?
C32 C33 Ti3 71.0(2) . . ?
C38 C33 Ti3 122.9(3) . . ?
C35 C34 C33 108.4(4) . . ?
C35 C34 C37 125.9(5) . . ?
C33 C34 C37 125.7(4) . . ?
C35 C34 Ti3 70.3(2) . . ?
C33 C34 Ti3 73.0(3) . . ?
C37 C34 Ti3 124.8(3) . . ?
C34 C35 C31 108.3(4) . . ?
C34 C35 C36 124.7(4) . . ?
C31 C35 C36 127.0(4) . . ?
C34 C35 Ti3 75.5(2) . . ?
C31 C35 Ti3 70.2(2) . . ?
C36 C35 Ti3 120.3(3) . . ?
C45 C41 C42 106.0(4) . . ?
C45 C41 Si4 122.0(3) . . ?
C42 C41 Si4 132.0(3) . . ?
C45 C41 Ti4 74.4(2) . . ?
C42 C41 Ti4 74.5(2) . . ?
Si4 C41 Ti4 116.47(19) . . ?
C43 C42 C41 108.6(4) . . ?
C43 C42 C49 124.8(4) . . ?
C41 C42 C49 126.6(4) . . ?
C43 C42 Ti4 75.0(2) . . ?
C41 C42 Ti4 69.6(2) . . ?
C49 C42 Ti4 121.3(3) . . ?
C42 C43 C44 108.3(4) . . ?
C42 C43 C48 127.1(4) . . ?
C44 C43 C48 124.6(4) . . ?
C42 C43 Ti4 70.8(2) . . ?
C44 C43 Ti4 73.1(2) . . ?
C48 C43 Ti4 123.4(3) . . ?
C45 C44 C43 107.8(4) . . ?
C45 C44 C47 126.0(4) . . ?
C43 C44 C47 126.1(4) . . ?
C45 C44 Ti4 70.5(2) . . ?
C43 C44 Ti4 72.8(2) . . ?
C47 C44 Ti4 124.8(3) . . ?
C44 C45 C41 109.2(4) . . ?
C44 C45 C46 124.3(4) . . ?
C41 C45 C46 126.5(4) . . ?
C44 C45 Ti4 75.3(2) . . ?
C41 C45 Ti4 69.9(2) . . ?
C46 C45 Ti4 121.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.835(3) . ?
Ti1 O3 1.861(3) . ?
Ti1 O7 1.864(3) . ?
Ti1 C12 2.395(4) . ?
Ti1 C11 2.403(4) . ?
Ti1 C15 2.412(4) . ?
Ti1 C14 2.429(4) . ?
Ti1 C13 2.436(4) . ?
Ti1 Ti3 3.3885(11) . ?
Ti2 O1 1.853(3) . ?
Ti2 O6 1.860(3) . ?
Ti2 O2 1.866(3) . ?
Ti2 C22 2.370(4) . ?
Ti2 C21 2.386(4) . ?
Ti2 C25 2.402(4) . ?
Ti2 C24 2.424(4) . ?
Ti2 C23 2.434(4) . ?
Ti2 Ti4 3.3559(12) . ?
Ti3 O3 1.804(3) . ?
Ti3 O5 1.840(3) . ?
Ti3 Cl1 2.2969(14) . ?
Ti3 C31 2.329(4) . ?
Ti3 C35 2.376(4) . ?
Ti3 C32 2.394(4) . ?
Ti3 C33 2.443(4) . ?
Ti3 C34 2.443(4) . ?
Ti4 O2 1.804(3) . ?
Ti4 O4 1.839(3) . ?
Ti4 Cl2 2.3057(14) . ?
Ti4 C41 2.329(4) . ?
Ti4 C45 2.388(4) . ?
Ti4 C42 2.395(4) . ?
Ti4 C43 2.448(4) . ?
Ti4 C44 2.451(4) . ?
O4 Si2 1.659(3) . ?
O5 Si1 1.651(3) . ?
O6 Si4 1.655(3) . ?
O7 Si3 1.652(3) . ?
Si1 C1 1.862(5) . ?
Si1 C3 1.867(5) . ?
Si1 C11 1.892(4) . ?
Si2 C4 1.870(6) . ?
Si2 C2 1.873(6) . ?
Si2 C21 1.896(4) . ?
Si3 C5 1.869(5) . ?
Si3 C7 1.882(5) . ?
Si3 C31 1.893(4) . ?
Si4 C6 1.869(5) . ?
Si4 C8 1.872(5) . ?
Si4 C41 1.891(4) . ?
C11 C15 1.436(6) . ?
C11 C12 1.452(6) . ?
C12 C13 1.418(6) . ?
C12 C19 1.523(6) . ?
C13 C14 1.433(6) . ?
C13 C18 1.517(6) . ?
C14 C15 1.429(6) . ?
C14 C17 1.513(6) . ?
C15 C16 1.505(6) . ?
C21 C22 1.440(6) . ?
C21 C25 1.447(6) . ?
C22 C23 1.424(6) . ?
C22 C29 1.525(6) . ?
C23 C24 1.416(6) . ?
C23 C28 1.516(6) . ?
C24 C25 1.413(6) . ?
C24 C27 1.521(6) . ?
C25 C26 1.508(6) . ?
C31 C32 1.447(6) . ?
C31 C35 1.459(6) . ?
C32 C33 1.429(7) . ?
C32 C39 1.510(6) . ?
C33 C34 1.430(7) . ?
C33 C38 1.516(6) . ?
C34 C35 1.420(6) . ?
C34 C37 1.515(7) . ?
C35 C36 1.514(6) . ?
C41 C45 1.449(6) . ?
C41 C42 1.457(6) . ?
C42 C43 1.426(6) . ?
C42 C49 1.516(6) . ?
C43 C44 1.436(6) . ?
C43 C48 1.518(6) . ?
C44 C45 1.426(6) . ?
C44 C47 1.510(6) . ?
C45 C46 1.516(6) . ?
