#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003435.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_7003435
loop_
_publ_author_name
'González-del Moral, Octavio'
'Hernán-Gómez, Alberto'
'Martín, Avelino'
'Mena, Miguel'
'Santamaría, Cristina'
_publ_section_title
;
 Group 13 organoderivatives supported on a metallic oxide model
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              44
_journal_paper_doi               10.1039/b716166m
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C63 H97 Al1 O8 Ti6, C6 H14'
_chemical_formula_sum            'C69 H111 Al O8 Ti6'
_chemical_formula_weight         1382.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-06-04T10:54:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.57(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.039(7)
_cell_length_b                   26.797(7)
_cell_length_c                   13.441(8)
_cell_measurement_reflns_used    152
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     8482(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84262
_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        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;One hexane molecule crystallized with every molecule of this compound.
The disordered molecule was found in the difference fourier map, but it
was not possible to get a chemical sensible model for it, so Squeeze
procedure was used to remove its contribution to the structure factors.
;
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1141P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                4750
_reflns_number_total             7496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716166m.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C69 H111 Al1 O8 Ti6'
_cod_database_code               7003435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.3690(2) 0.1908(2) 0.4056(4) 0.0338(12) Uani 1 1 d . . .
H1 H 0.3458 0.193 0.4576 0.041 Uiso 1 1 d R . .
C3 C 0.5 0.0404(3) 0.25 0.050(2) Uani 1 2 d S . .
H3A H 0.5244 0.0282 0.2058 0.06 Uiso 0.5 1 d PR . .
H3B H 0.5133 0.0283 0.3169 0.06 Uiso 0.5 1 d PR . .
H3C H 0.462 0.0287 0.2241 0.06 Uiso 0.5 1 d PR . .
C11 C 0.3259(2) 0.0584(2) 0.3069(4) 0.0348(12) Uani 1 1 d . . .
C12 C 0.2899(2) 0.0919(2) 0.3485(4) 0.0327(11) Uani 1 1 d . . .
C13 C 0.2600(2) 0.1218(2) 0.2674(4) 0.0371(12) Uani 1 1 d . . .
C14 C 0.2782(2) 0.1080(2) 0.1766(4) 0.0416(14) Uani 1 1 d . . .
C15 C 0.3197(2) 0.0692(2) 0.2001(4) 0.0349(12) Uani 1 1 d . . .
C16 C 0.3651(3) 0.0193(2) 0.3636(5) 0.0494(15) Uani 1 1 d . . .
H16A H 0.3536 0.0117 0.4279 0.074 Uiso 1 1 calc R . .
H16B H 0.4041 0.032 0.3774 0.074 Uiso 1 1 calc R . .
H16C H 0.3629 -0.011 0.3223 0.074 Uiso 1 1 calc R . .
C17 C 0.2787(3) 0.0894(3) 0.4543(4) 0.0502(16) Uani 1 1 d . . .
H17A H 0.3033 0.0641 0.4933 0.075 Uiso 1 1 calc R . .
H17B H 0.2388 0.0805 0.4514 0.075 Uiso 1 1 calc R . .
H17C H 0.2866 0.122 0.4872 0.075 Uiso 1 1 calc R . .
C18 C 0.2133(3) 0.1569(3) 0.2783(6) 0.0599(18) Uani 1 1 d . . .
H18A H 0.1772 0.1388 0.2675 0.09 Uiso 1 1 calc R . .
H18B H 0.2109 0.1836 0.2278 0.09 Uiso 1 1 calc R . .
H18C H 0.2212 0.1714 0.3466 0.09 Uiso 1 1 calc R . .
C19 C 0.2570(3) 0.1297(3) 0.0707(5) 0.067(2) Uani 1 1 d . . .
H19A H 0.2261 0.1532 0.0726 0.1 Uiso 1 1 calc R . .
H19B H 0.2432 0.1026 0.0231 0.1 Uiso 1 1 calc R . .
H19C H 0.2883 0.1471 0.0485 0.1 Uiso 1 1 calc R . .
C20 C 0.3468(3) 0.0433(3) 0.1226(5) 0.0583(18) Uani 1 1 d . . .
H20A H 0.3746 0.0657 0.1015 0.088 Uiso 1 1 calc R . .
H20B H 0.3175 0.0344 0.0634 0.088 Uiso 1 1 calc R . .
H20C H 0.366 0.013 0.1525 0.088 Uiso 1 1 calc R . .
C21 C 0.3918(2) 0.3365(2) 0.3139(5) 0.0423(13) Uani 1 1 d . . .
C22 C 0.3641(2) 0.3206(2) 0.2150(4) 0.0366(13) Uani 1 1 d . . .
C23 C 0.3110(2) 0.2979(2) 0.2220(4) 0.0346(12) Uani 1 1 d . . .
C24 C 0.3070(2) 0.2992(2) 0.3278(4) 0.0388(13) Uani 1 1 d . . .
C25 C 0.3570(2) 0.3231(2) 0.3826(4) 0.0396(13) Uani 1 1 d . . .
C26 C 0.4487(3) 0.3639(3) 0.3402(6) 0.0605(18) Uani 1 1 d . . .
H26A H 0.4784 0.3405 0.3715 0.091 Uiso 1 1 calc R . .
H26B H 0.4459 0.3911 0.3879 0.091 Uiso 1 1 calc R . .
H26C H 0.4581 0.3777 0.2782 0.091 Uiso 1 1 calc R . .
C27 C 0.3884(3) 0.3252(3) 0.1189(5) 0.0597(18) Uani 1 1 d . . .
H27A H 0.4201 0.3019 0.1224 0.09 Uiso 1 1 calc R . .
H27B H 0.4018 0.3594 0.1129 0.09 Uiso 1 1 calc R . .
H27C H 0.3588 0.3173 0.0595 0.09 Uiso 1 1 calc R . .
C28 C 0.2686(3) 0.2764(3) 0.1361(5) 0.0517(16) Uani 1 1 d . . .
H28A H 0.2816 0.2815 0.0723 0.078 Uiso 1 1 calc R . .
H28B H 0.2318 0.2929 0.1324 0.078 Uiso 1 1 calc R . .
H28C H 0.2645 0.2405 0.1474 0.078 Uiso 1 1 calc R . .
C29 C 0.2571(3) 0.2838(3) 0.3721(6) 0.065(2) Uani 1 1 d . . .
H29A H 0.2481 0.3103 0.4166 0.098 Uiso 1 1 calc R . .
H29B H 0.2663 0.253 0.4114 0.098 Uiso 1 1 calc R . .
H29C H 0.2242 0.2779 0.3171 0.098 Uiso 1 1 calc R . .
C30 C 0.3658(3) 0.3362(3) 0.4967(5) 0.0614(19) Uani 1 1 d . . .
H30A H 0.3467 0.3678 0.5049 0.092 Uiso 1 1 calc R . .
H30B H 0.4065 0.3395 0.5251 0.092 Uiso 1 1 calc R . .
H30C H 0.3497 0.3097 0.5326 0.092 Uiso 1 1 calc R . .
C31 C 0.5462(2) 0.1811(2) 0.5683(4) 0.0410(14) Uani 1 1 d . . .
C32 C 0.5074(2) 0.2177(2) 0.5884(3) 0.0383(13) Uani 1 1 d . . .
C33 C 0.4582(2) 0.1928(2) 0.6036(3) 0.0408(14) Uani 1 1 d . . .
C34 C 0.4670(2) 0.1407(2) 0.5958(4) 0.0388(13) Uani 1 1 d . . .
C35 C 0.5221(2) 0.1338(2) 0.5727(4) 0.0415(14) Uani 1 1 d . . .
C36 C 0.6055(3) 0.1904(3) 0.5534(5) 0.062(2) Uani 1 1 d . . .
H36A H 0.6206 0.1599 0.5287 0.093 Uiso 1 1 calc R . .
H36B H 0.6295 0.2003 0.6182 0.093 Uiso 1 1 calc R . .
H36C H 0.6051 0.2172 0.5036 0.093 Uiso 1 1 calc R . .
C37 C 0.5184(4) 0.2738(3) 0.5912(5) 0.070(2) Uani 1 1 d . . .
H37A H 0.4929 0.2903 0.6293 0.105 Uiso 1 1 calc R . .
H37B H 0.5115 0.2869 0.5217 0.105 Uiso 1 1 calc R . .
H37C H 0.5579 0.2803 0.6243 0.105 Uiso 1 1 calc R . .
C38 C 0.4099(3) 0.2166(3) 0.6470(5) 0.061(2) Uani 1 1 d . . .
H38A H 0.4239 0.2254 0.7185 0.091 Uiso 1 1 calc R . .
H38B H 0.3784 0.1929 0.6419 0.091 Uiso 1 1 calc R . .
H38C H 0.3966 0.2468 0.6084 0.091 Uiso 1 1 calc R . .
C39 C 0.4265(3) 0.1003(3) 0.6162(5) 0.075(2) Uani 1 1 d . . .
H39A H 0.3886 0.1147 0.6126 0.112 Uiso 1 1 calc R . .
H39B H 0.4402 0.0863 0.6839 0.112 Uiso 1 1 calc R . .
H39C H 0.4244 0.0739 0.5651 0.112 Uiso 1 1 calc R . .
C40 C 0.5477(4) 0.0826(3) 0.5583(5) 0.076(2) Uani 1 1 d . . .
H40A H 0.5825 0.0779 0.6096 0.114 Uiso 1 1 calc R . .
H40B H 0.5565 0.0806 0.4904 0.114 Uiso 1 1 calc R . .
H40C H 0.5203 0.0564 0.5659 0.114 Uiso 1 1 calc R . .
Al1 Al 0.5 0.11472(8) 0.25 0.0259(4) Uani 1 2 d S . .
O1 O 0.53483(14) 0.15242(13) 0.3566(2) 0.0290(8) Uani 1 1 d . . .
O12 O 0.36990(14) 0.19751(13) 0.2082(2) 0.0305(8) Uani 1 1 d . . .
O13 O 0.43741(14) 0.12290(13) 0.3264(2) 0.0304(8) Uani 1 1 d . . .
O23 O 0.46374(14) 0.23757(13) 0.3648(2) 0.0307(8) Uani 1 1 d . . .
Ti1 Ti 0.36124(4) 0.14245(3) 0.28757(6) 0.0257(2) Uani 1 1 d . . .
Ti2 Ti 0.38687(4) 0.24568(3) 0.31000(6) 0.0268(2) Uani 1 1 d . . .
Ti3 Ti 0.46701(3) 0.17657(3) 0.42728(6) 0.0250(2) Uani 1 1 d . . .
H2 H 0.562(2) 0.181(2) 0.325(4) 0.041(15) Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 1 0.102
0 5 -1 0.044
18 -4 -5 0.088
-4 1 1 0.126
1 9 -19 0.055
1 2 11 0.073
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
Ti1 C1 Ti2 88.0(2) . . ?
Ti1 C1 Ti3 85.73(19) . . ?
Ti2 C1 Ti3 82.12(19) . . ?
Ti1 C1 H1 128.4 . . ?
Ti2 C1 H1 128.5 . . ?
Ti3 C1 H1 128.5 . . ?
Al1 C3 H3A 109.6 . . ?
Al1 C3 H3B 109.9 . . ?
H3A C3 H3B 109.6 . . ?
Al1 C3 H3C 109 . . ?
H3A C3 H3C 108.5 . . ?
H3B C3 H3C 110.3 . . ?
C12 C11 C15 108.1(5) . . ?
C12 C11 C16 126.9(5) . . ?
C15 C11 C16 125.0(5) . . ?
C12 C11 Ti1 73.4(3) . . ?
C15 C11 Ti1 71.2(3) . . ?
C16 C11 Ti1 120.0(4) . . ?
C13 C12 C11 107.7(4) . . ?
C13 C12 C17 126.2(5) . . ?
C11 C12 C17 125.4(5) . . ?
C13 C12 Ti1 73.3(3) . . ?
C11 C12 Ti1 72.5(3) . . ?
C17 C12 Ti1 127.7(4) . . ?
C14 C13 C12 108.4(5) . . ?
C14 C13 C18 127.8(5) . . ?
C12 C13 C18 123.5(5) . . ?
C14 C13 Ti1 71.8(3) . . ?
C12 C13 Ti1 72.9(3) . . ?
C18 C13 Ti1 126.5(4) . . ?
C13 C14 C15 108.6(5) . . ?
C13 C14 C19 126.7(6) . . ?
C15 C14 C19 124.7(6) . . ?
C13 C14 Ti1 74.3(3) . . ?
C15 C14 Ti1 71.8(3) . . ?
C19 C14 Ti1 120.5(4) . . ?
C14 C15 C11 107.2(5) . . ?
C14 C15 C20 124.2(5) . . ?
C11 C15 C20 128.5(6) . . ?
C14 C15 Ti1 73.7(3) . . ?
C11 C15 Ti1 74.2(3) . . ?
C20 C15 Ti1 121.4(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.8(5) . . ?
C25 C21 C26 126.2(6) . . ?
C22 C21 C26 126.0(6) . . ?
C25 C21 Ti2 74.1(3) . . ?
C22 C21 Ti2 70.7(3) . . ?
C26 C21 Ti2 121.5(4) . . ?
C21 C22 C23 108.7(5) . . ?
C21 C22 C27 125.3(6) . . ?
C23 C22 C27 125.9(5) . . ?
C21 C22 Ti2 74.9(3) . . ?
C23 C22 Ti2 73.7(3) . . ?
C27 C22 Ti2 115.8(4) . . ?
C22 C23 C24 106.9(5) . . ?
C22 C23 C28 126.3(5) . . ?
C24 C23 C28 126.8(5) . . ?
C22 C23 Ti2 71.5(3) . . ?
C24 C23 Ti2 74.1(3) . . ?
C28 C23 Ti2 119.1(4) . . ?
C25 C24 C23 107.6(5) . . ?
C25 C24 C29 125.2(6) . . ?
C23 C24 C29 126.9(6) . . ?
C25 C24 Ti2 73.5(3) . . ?
C23 C24 Ti2 71.4(3) . . ?
C29 C24 Ti2 125.6(4) . . ?
C21 C25 C24 109.0(5) . . ?
C21 C25 C30 127.6(6) . . ?
C24 C25 C30 123.1(5) . . ?
C21 C25 Ti2 72.4(3) . . ?
C24 C25 Ti2 72.6(3) . . ?
C30 C25 Ti2 126.3(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C31 C32 108.9(5) . . ?
C35 C31 C36 124.8(6) . . ?
C32 C31 C36 126.1(6) . . ?
C35 C31 Ti3 73.6(3) . . ?
C32 C31 Ti3 74.8(3) . . ?
C36 C31 Ti3 121.8(4) . . ?
C33 C32 C31 107.7(5) . . ?
C33 C32 C37 127.6(6) . . ?
C31 C32 C37 124.7(6) . . ?
C33 C32 Ti3 73.7(3) . . ?
C31 C32 Ti3 71.3(3) . . ?
C37 C32 Ti3 120.1(4) . . ?
C32 C33 C34 108.3(5) . . ?
C32 C33 C38 125.3(6) . . ?
C34 C33 C38 124.9(6) . . ?
C32 C33 Ti3 72.9(3) . . ?
C34 C33 Ti3 73.2(3) . . ?
C38 C33 Ti3 131.0(4) . . ?
C33 C34 C35 107.6(5) . . ?
C33 C34 C39 125.3(6) . . ?
C35 C34 C39 127.0(6) . . ?
C33 C34 Ti3 73.3(3) . . ?
C35 C34 Ti3 71.3(3) . . ?
C39 C34 Ti3 124.3(4) . . ?
C31 C35 C34 107.6(5) . . ?
C31 C35 C40 128.7(6) . . ?
C34 C35 C40 123.7(6) . . ?
C31 C35 Ti3 72.6(3) . . ?
C34 C35 Ti3 74.5(3) . . ?
C40 C35 Ti3 119.4(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 Al1 O1 112.4(2) . 2_655 ?
O1 Al1 C3 123.82(12) . . ?
O1 Al1 C3 123.82(12) 2_655 . ?
O1 Al1 O13 78.96(15) . . ?
O1 Al1 O13 93.97(15) 2_655 . ?
C3 Al1 O13 96.30(12) . . ?
O1 Al1 O13 93.97(15) . 2_655 ?
O1 Al1 O13 78.96(15) 2_655 2_655 ?
C3 Al1 O13 96.30(12) . 2_655 ?
O13 Al1 O13 167.4(2) . 2_655 ?
O1 Al1 Ti3 41.57(11) . . ?
O1 Al1 Ti3 99.15(13) 2_655 . ?
C3 Al1 Ti3 121.95(4) . . ?
O13 Al1 Ti3 38.62(11) . . ?
O13 Al1 Ti3 131.70(12) 2_655 . ?
O1 Al1 Ti3 99.15(13) . 2_655 ?
O1 Al1 Ti3 41.57(11) 2_655 2_655 ?
C3 Al1 Ti3 121.95(4) . 2_655 ?
O13 Al1 Ti3 131.70(12) . 2_655 ?
O13 Al1 Ti3 38.62(11) 2_655 2_655 ?
Ti3 Al1 Ti3 116.11(8) . 2_655 ?
Al1 O1 Ti3 104.27(15) . . ?
Al1 O1 H2 107(3) . . ?
Ti3 O1 H2 120(3) . . ?
Ti1 O12 Ti2 99.31(16) . . ?
Ti1 O13 Al1 132.98(17) . . ?
Ti1 O13 Ti3 100.49(16) . . ?
Al1 O13 Ti3 102.97(16) . . ?
Ti3 O23 Ti2 103.52(18) . . ?
O12 Ti1 O13 99.58(15) . . ?
O12 Ti1 C1 86.47(19) . . ?
O13 Ti1 C1 91.69(18) . . ?
O12 Ti1 C15 116.86(17) . . ?
O13 Ti1 C15 101.26(18) . . ?
C1 Ti1 C15 150.4(2) . . ?
O12 Ti1 C14 97.04(18) . . ?
O13 Ti1 C14 134.68(19) . . ?
C1 Ti1 C14 131.3(2) . . ?
C15 Ti1 C14 34.5(2) . . ?
O12 Ti1 C11 151.22(17) . . ?
O13 Ti1 C11 93.06(17) . . ?
C1 Ti1 C11 119.1(2) . . ?
C15 Ti1 C11 34.67(18) . . ?
C14 Ti1 C11 56.79(19) . . ?
O12 Ti1 C12 142.92(17) . . ?
O13 Ti1 C12 117.50(17) . . ?
C1 Ti1 C12 93.0(2) . . ?
C15 Ti1 C12 57.41(17) . . ?
C14 Ti1 C12 56.62(19) . . ?
C11 Ti1 C12 34.14(17) . . ?
O12 Ti1 C13 109.77(17) . . ?
O13 Ti1 C13 149.09(17) . . ?
C1 Ti1 C13 99.4(2) . . ?
C15 Ti1 C13 57.04(19) . . ?
C14 Ti1 C13 33.94(19) . . ?
C11 Ti1 C13 56.34(18) . . ?
C12 Ti1 C13 33.78(18) . . ?
O12 Ti1 Ti2 40.46(11) . . ?
O13 Ti1 Ti2 93.66(11) . . ?
C1 Ti1 Ti2 46.37(15) . . ?
C15 Ti1 Ti2 155.43(14) . . ?
C14 Ti1 Ti2 124.86(15) . . ?
C11 Ti1 Ti2 164.14(13) . . ?
C12 Ti1 Ti2 130.93(13) . . ?
C13 Ti1 Ti2 114.87(14) . . ?
O12 Ti1 Ti3 86.47(11) . . ?
O13 Ti1 Ti3 41.37(11) . . ?
C1 Ti1 Ti3 51.63(14) . . ?
C15 Ti1 Ti3 140.98(14) . . ?
C14 Ti1 Ti3 175.42(15) . . ?
C11 Ti1 Ti3 119.11(13) . . ?
C12 Ti1 Ti3 121.58(13) . . ?
C13 Ti1 Ti3 146.96(14) . . ?
Ti2 Ti1 Ti3 59.67(3) . . ?
O23 Ti2 O12 105.27(15) . . ?
O23 Ti2 C1 89.11(18) . . ?
O12 Ti2 C1 85.47(19) . . ?
O23 Ti2 C22 114.45(18) . . ?
O12 Ti2 C22 101.37(18) . . ?
C1 Ti2 C22 152.1(2) . . ?
O23 Ti2 C23 148.81(18) . . ?
O12 Ti2 C23 90.55(17) . . ?
C1 Ti2 C23 119.32(19) . . ?
C22 Ti2 C23 34.78(18) . . ?
O23 Ti2 C21 93.91(18) . . ?
O12 Ti2 C21 135.18(18) . . ?
C1 Ti2 C21 135.8(2) . . ?
C22 Ti2 C21 34.4(2) . . ?
C23 Ti2 C21 57.28(19) . . ?
O23 Ti2 C24 140.05(18) . . ?
O12 Ti2 C24 114.65(18) . . ?
C1 Ti2 C24 95.3(2) . . ?
C22 Ti2 C24 57.18(18) . . ?
C23 Ti2 C24 34.59(18) . . ?
C21 Ti2 C24 56.5(2) . . ?
O23 Ti2 C25 106.69(18) . . ?
O12 Ti2 C25 146.73(17) . . ?
C1 Ti2 C25 104.0(2) . . ?
C22 Ti2 C25 56.51(19) . . ?
C23 Ti2 C25 56.84(19) . . ?
C21 Ti2 C25 33.50(19) . . ?
C24 Ti2 C25 33.9(2) . . ?
O23 Ti2 Ti1 96.05(12) . . ?
O12 Ti2 Ti1 40.23(11) . . ?
C1 Ti2 Ti1 45.59(15) . . ?
C22 Ti2 Ti1 137.98(15) . . ?
C23 Ti2 Ti1 112.78(14) . . ?
C21 Ti2 Ti1 170.00(14) . . ?
C24 Ti2 Ti1 115.11(15) . . ?
C25 Ti2 Ti1 142.19(15) . . ?
O23 Ti2 Ti3 37.90(11) . . ?
O12 Ti2 Ti3 88.88(11) . . ?
C1 Ti2 Ti3 53.30(14) . . ?
C22 Ti2 Ti3 152.30(14) . . ?
C23 Ti2 Ti3 172.62(13) . . ?
C21 Ti2 Ti3 127.02(15) . . ?
C24 Ti2 Ti3 140.37(13) . . ?
C25 Ti2 Ti3 122.53(14) . . ?
Ti1 Ti2 Ti3 62.71(4) . . ?
O23 Ti3 O13 110.68(14) . . ?
O23 Ti3 O1 91.88(14) . . ?
O13 Ti3 O1 71.49(13) . . ?
O23 Ti3 C1 81.28(17) . . ?
O13 Ti3 C1 79.71(17) . . ?
O1 Ti3 C1 145.85(16) . . ?
O23 Ti3 C31 105.71(19) . . ?
O13 Ti3 C31 133.29(19) . . ?
O1 Ti3 C31 79.16(16) . . ?
C1 Ti3 C31 134.94(19) . . ?
O23 Ti3 C35 139.40(19) . . ?
O13 Ti3 C35 105.61(19) . . ?
O1 Ti3 C35 82.73(16) . . ?
C1 Ti3 C35 123.41(19) . . ?
C31 Ti3 C35 33.7(2) . . ?
O23 Ti3 C32 88.65(18) . . ?
O13 Ti3 C32 160.67(17) . . ?
O1 Ti3 C32 109.02(16) . . ?
C1 Ti3 C32 104.26(19) . . ?
C31 Ti3 C32 34.0(2) . . ?
C35 Ti3 C32 56.2(2) . . ?
O23 Ti3 C34 139.66(18) . . ?
O13 Ti3 C34 106.05(17) . . ?
O1 Ti3 C34 115.51(17) . . ?
C1 Ti3 C34 89.53(19) . . ?
C31 Ti3 C34 56.00(19) . . ?
C35 Ti3 C34 34.14(19) . . ?
C32 Ti3 C34 55.6(2) . . ?
O23 Ti3 C33 106.24(19) . . ?
O13 Ti3 C33 133.64(18) . . ?
O1 Ti3 C33 134.44(16) . . ?
C1 Ti3 C33 79.17(19) . . ?
C31 Ti3 C33 55.95(18) . . ?
C35 Ti3 C33 56.24(19) . . ?
C32 Ti3 C33 33.3(2) . . ?
C34 Ti3 C33 33.5(2) . . ?
O23 Ti3 Ti2 38.58(11) . . ?
O13 Ti3 Ti2 89.06(10) . . ?
O1 Ti3 Ti2 115.66(10) . . ?
C1 Ti3 Ti2 44.58(13) . . ?
C31 Ti3 Ti2 136.98(17) . . ?
C35 Ti3 Ti2 159.77(14) . . ?
C32 Ti3 Ti2 107.17(15) . . ?
C34 Ti3 Ti2 128.81(14) . . ?
C33 Ti3 Ti2 103.55(14) . . ?
O23 Ti3 Ti1 91.84(11) . . ?
O13 Ti3 Ti1 38.14(10) . . ?
O1 Ti3 Ti1 104.84(10) . . ?
C1 Ti3 Ti1 42.64(13) . . ?
C31 Ti3 Ti1 161.97(16) . . ?
C35 Ti3 Ti1 128.50(16) . . ?
C32 Ti3 Ti1 146.11(14) . . ?
C34 Ti3 Ti1 107.57(14) . . ?
C33 Ti3 Ti1 115.64(15) . . ?
Ti2 Ti3 Ti1 57.62(4) . . ?
O23 Ti3 Al1 96.75(11) . . ?
O13 Ti3 Al1 38.40(9) . . ?
O1 Ti3 Al1 34.16(9) . . ?
C1 Ti3 Al1 113.12(14) . . ?
C31 Ti3 Al1 110.16(14) . . ?
C35 Ti3 Al1 100.56(15) . . ?
C32 Ti3 Al1 142.62(14) . . ?
C34 Ti3 Al1 122.74(15) . . ?
C33 Ti3 Al1 155.55(14) . . ?
Ti2 Ti3 Al1 99.57(5) . . ?
Ti1 Ti3 Al1 70.92(4) . . ?
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
C1 Ti1 2.028(5) . ?
C1 Ti2 2.055(5) . ?
C1 Ti3 2.347(5) . ?
C1 H1 0.9801 . ?
C3 Al1 1.993(9) . ?
C3 H3A 0.9702 . ?
C3 H3B 0.9479 . ?
C3 H3C 0.9622 . ?
C11 C12 1.436(7) . ?
C11 C15 1.442(8) . ?
C11 C16 1.508(8) . ?
C11 Ti1 2.439(5) . ?
C12 C13 1.426(8) . ?
C12 C17 1.501(7) . ?
C12 Ti1 2.451(5) . ?
C13 C14 1.425(8) . ?
C13 C18 1.495(8) . ?
C13 Ti1 2.456(5) . ?
C14 C15 1.431(8) . ?
C14 C19 1.526(8) . ?
C14 Ti1 2.424(5) . ?
C15 C20 1.505(8) . ?
C15 Ti1 2.399(5) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C25 1.411(8) . ?
C21 C22 1.427(8) . ?
C21 C26 1.529(9) . ?
C21 Ti2 2.437(6) . ?
C22 C23 1.433(8) . ?
C22 C27 1.526(8) . ?
C22 Ti2 2.383(5) . ?
C23 C24 1.445(8) . ?
C23 C28 1.495(8) . ?
C23 Ti2 2.412(5) . ?
C24 C25 1.429(8) . ?
C24 C29 1.500(8) . ?
C24 Ti2 2.448(5) . ?
C25 C30 1.547(8) . ?
C25 Ti2 2.460(5) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C35 1.399(9) . ?
C31 C32 1.419(8) . ?
C31 C36 1.498(8) . ?
C31 Ti3 2.405(5) . ?
C32 C33 1.409(8) . ?
C32 C37 1.525(9) . ?
C32 Ti3 2.451(5) . ?
C33 C34 1.418(8) . ?
C33 C38 1.538(8) . ?
C33 Ti3 2.461(5) . ?
C34 C35 1.432(8) . ?
C34 C39 1.517(9) . ?
C34 Ti3 2.460(5) . ?
C35 C40 1.533(9) . ?
C35 Ti3 2.418(5) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
Al1 O1 1.815(4) . ?
Al1 O1 1.815(4) 2_655 ?
Al1 O13 1.997(3) . ?
Al1 O13 1.997(3) 2_655 ?
Al1 Ti3 3.1324(19) . ?
Al1 Ti3 3.1324(19) 2_655 ?
O1 Ti3 2.145(3) . ?
O1 H2 1.13(6) . ?
O12 Ti1 1.857(4) . ?
O12 Ti2 1.866(4) . ?
O13 Ti1 1.875(3) . ?
O13 Ti3 2.006(4) . ?
O23 Ti3 1.832(4) . ?
O23 Ti2 1.860(4) . ?
Ti1 Ti2 2.8370(15) . ?
Ti1 Ti3 2.985(2) . ?
Ti2 Ti3 2.8997(16) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.013 0.000 0.000 1259.1 -11.3
