#------------------------------------------------------------------------------
#$Date: 2017-06-01 04:47:27 +0300 (Thu, 01 Jun 2017) $
#$Revision: 197118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546171.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_1546171
loop_
_publ_author_name
'Brown, Alexandra C.'
'Altman, Alison B.'
'Lohrey, Trevor D.'
'Hohloch, Stephan'
'Arnold, John'
_publ_section_title
;
 Hydride oxidation from a titanium--aluminum bimetallic complex:
 insertion, thermal and electrochemical reactivity
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01835E
_journal_year                    2017
_chemical_formula_moiety         'C21.50 H41.50 Al Si3 Ti'
_chemical_formula_sum            'C21.5 H41.5 Al Si3 Ti'
_chemical_formula_weight         459.19
_chemical_name_common            acb_1_097
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-31 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.291(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8040(5)
_cell_length_b                   20.5426(10)
_cell_length_c                   18.7994(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.28
_cell_volume                     5142.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            127502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.498
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1980
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0384
_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)+(0.0386P)²+3.7584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7802
_reflns_number_total             9445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01835e2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C21.50 H41.50 Al Si3 Ti'
_cod_database_code               1546171
_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   0.862
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.41625(16) 0.21452(11) 0.43408(12) 0.0143(5) Uani 1 1 d . .
C2 C 0.29254(19) 0.18262(13) 0.54768(14) 0.0248(6) Uani 1 1 d . .
H2A H 0.2932 0.1535 0.5891 0.037 Uiso 1 1 calc R U
H2B H 0.2423 0.1674 0.5036 0.037 Uiso 1 1 calc R U
H2C H 0.2756 0.2268 0.5599 0.037 Uiso 1 1 calc R U
C3 C 0.49770(19) 0.23388(13) 0.60580(13) 0.0266(6) Uani 1 1 d . .
H3A H 0.4753 0.2793 0.5989 0.040 Uiso 1 1 calc R U
H3B H 0.5684 0.2312 0.6053 0.040 Uiso 1 1 calc R U
H3C H 0.4902 0.2179 0.6532 0.040 Uiso 1 1 calc R U
C4 C 0.4719(2) 0.09786(12) 0.54779(14) 0.0269(6) Uani 1 1 d . .
H4A H 0.4724 0.0849 0.5980 0.040 Uiso 1 1 calc R U
H4B H 0.5406 0.0969 0.5424 0.040 Uiso 1 1 calc R U
H4C H 0.4299 0.0676 0.5124 0.040 Uiso 1 1 calc R U
C5 C 0.25956(19) 0.10239(12) 0.37922(14) 0.0244(6) Uani 1 1 d . .
H5A H 0.2070 0.1322 0.3855 0.037 Uiso 1 1 calc R U
H5B H 0.2839 0.0764 0.4241 0.037 Uiso 1 1 calc R U
H5C H 0.2320 0.0734 0.3373 0.037 Uiso 1 1 calc R U
C6 C 0.31632(18) 0.18791(12) 0.26800(12) 0.0199(5) Uani 1 1 d . .
H6A H 0.2927 0.1535 0.2315 0.030 Uiso 1 1 calc R U
H6B H 0.3698 0.2127 0.2549 0.030 Uiso 1 1 calc R U
H6C H 0.2604 0.2171 0.2688 0.030 Uiso 1 1 calc R U
C7 C 0.45912(19) 0.08691(12) 0.34931(14) 0.0261(6) Uani 1 1 d . .
H7A H 0.4251 0.0553 0.3120 0.039 Uiso 1 1 calc R U
H7B H 0.4869 0.0645 0.3963 0.039 Uiso 1 1 calc R U
H7C H 0.5136 0.1079 0.3333 0.039 Uiso 1 1 calc R U
C8 C 0.55814(18) 0.25469(12) 0.33388(13) 0.0224(5) Uani 1 1 d . .
H8A H 0.6259 0.2702 0.3358 0.034 Uiso 1 1 calc R U
H8B H 0.5089 0.2878 0.3104 0.034 Uiso 1 1 calc R U
H8C H 0.5449 0.2143 0.3052 0.034 Uiso 1 1 calc R U
C9 C 0.64546(17) 0.17578(12) 0.47059(14) 0.0235(6) Uani 1 1 d . .
H9A H 0.6226 0.1331 0.4494 0.035 Uiso 1 1 calc R U
H9B H 0.6557 0.1743 0.5242 0.035 Uiso 1 1 calc R U
H9C H 0.7089 0.1870 0.4594 0.035 Uiso 1 1 calc R U
C10 C 0.59896(17) 0.31480(12) 0.48257(14) 0.0225(5) Uani 1 1 d . .
H10A H 0.6714 0.3177 0.4879 0.034 Uiso 1 1 calc R U
H10B H 0.5865 0.3132 0.5315 0.034 Uiso 1 1 calc R U
H10C H 0.5655 0.3530 0.4558 0.034 Uiso 1 1 calc R U
C11 C 0.36236(16) 0.35807(11) 0.34201(12) 0.0138(5) Uani 1 1 d . .
C12 C 0.32425(17) 0.36226(11) 0.26372(12) 0.0158(5) Uani 1 1 d . .
H12 H 0.2800 0.3317 0.2338 0.019 Uiso 1 1 calc R U
C13 C 0.36191(18) 0.41806(11) 0.23767(13) 0.0198(5) Uani 1 1 d . .
H13 H 0.3468 0.4321 0.1878 0.024 Uiso 1 1 calc R U
C14 C 0.42622(17) 0.44985(12) 0.29853(13) 0.0199(5) Uani 1 1 d . .
H14 H 0.4628 0.4887 0.2969 0.024 Uiso 1 1 calc R U
C15 C 0.42656(16) 0.41394(11) 0.36166(13) 0.0166(5) Uani 1 1 d . .
H15 H 0.4637 0.4248 0.4103 0.020 Uiso 1 1 calc R U
C16 C 0.19896(19) 0.54962(11) 0.35658(14) 0.0245(6) Uani 1 1 d . .
H16 H 0.1912 0.5558 0.4049 0.029 Uiso 1 1 calc R U
C17 C 0.28485(19) 0.56413(11) 0.33316(14) 0.0242(6) Uani 1 1 d . .
H17 H 0.3461 0.5811 0.3631 0.029 Uiso 1 1 calc R U
C18 C 0.26469(19) 0.54916(11) 0.25784(14) 0.0226(6) Uani 1 1 d . .
H18 H 0.3094 0.5552 0.2277 0.027 Uiso 1 1 calc R U
C19 C 0.16676(19) 0.52368(12) 0.23461(14) 0.0249(6) Uani 1 1 d . .
H19 H 0.1339 0.5088 0.1864 0.030 Uiso 1 1 calc R U
C20 C 0.12653(19) 0.52430(12) 0.29613(14) 0.0244(6) Uani 1 1 d . .
H20 H 0.0613 0.5100 0.2965 0.029 Uiso 1 1 calc R U
C21 C -0.03159(16) 0.30379(11) 0.28095(12) 0.0136(5) Uani 1 1 d . .
C22 C -0.11746(18) 0.44249(12) 0.30730(13) 0.0220(5) Uani 1 1 d . .
H22A H -0.0490 0.4502 0.3378 0.033 Uiso 1 1 calc R U
H22B H -0.1608 0.4305 0.3390 0.033 Uiso 1 1 calc R U
H22C H -0.1433 0.4822 0.2799 0.033 Uiso 1 1 calc R U
C23 C -0.07853(19) 0.41361(12) 0.16183(13) 0.0250(6) Uani 1 1 d . .
H23A H -0.0889 0.3828 0.1207 0.038 Uiso 1 1 calc R U
H23B H -0.0075 0.4259 0.1778 0.038 Uiso 1 1 calc R U
H23C H -0.1195 0.4525 0.1459 0.038 Uiso 1 1 calc R U
C24 C -0.25265(17) 0.35343(13) 0.20468(14) 0.0275(6) Uani 1 1 d . .
H24A H -0.2893 0.3911 0.1790 0.041 Uiso 1 1 calc R U
H24B H -0.2799 0.3414 0.2460 0.041 Uiso 1 1 calc R U
H24C H -0.2600 0.3167 0.1704 0.041 Uiso 1 1 calc R U
C25 C -0.13128(18) 0.23390(13) 0.12763(13) 0.0250(6) Uani 1 1 d . .
H25A H -0.1160 0.2033 0.0921 0.038 Uiso 1 1 calc R U
H25B H -0.1563 0.2748 0.1026 0.038 Uiso 1 1 calc R U
H25C H -0.1826 0.2151 0.1489 0.038 Uiso 1 1 calc R U
C26 C 0.07725(17) 0.28659(12) 0.15525(13) 0.0206(5) Uani 1 1 d . .
H26A H 0.1409 0.2627 0.1697 0.031 Uiso 1 1 calc R U
H26B H 0.0890 0.3324 0.1694 0.031 Uiso 1 1 calc R U
H26C H 0.0493 0.2834 0.1017 0.031 Uiso 1 1 calc R U
C27 C 0.03524(18) 0.16829(11) 0.23737(13) 0.0213(5) Uani 1 1 d . .
H27A H 0.0444 0.1422 0.1960 0.032 Uiso 1 1 calc R U
H27B H -0.0126 0.1465 0.2597 0.032 Uiso 1 1 calc R U
H27C H 0.0999 0.1731 0.2743 0.032 Uiso 1 1 calc R U
C28 C 0.00584(18) 0.19991(12) 0.40772(13) 0.0223(5) Uani 1 1 d . .
H28A H -0.0078 0.1972 0.4562 0.033 Uiso 1 1 calc R U
H28B H 0.0738 0.2169 0.4133 0.033 Uiso 1 1 calc R U
H28C H 0.0005 0.1565 0.3855 0.033 Uiso 1 1 calc R U
C29 C -0.19459(18) 0.20172(12) 0.29848(14) 0.0243(6) Uani 1 1 d . .
H29A H -0.1707 0.1701 0.2679 0.036 Uiso 1 1 calc R U
H29B H -0.2483 0.2282 0.2672 0.036 Uiso 1 1 calc R U
H29C H -0.2205 0.1786 0.3352 0.036 Uiso 1 1 calc R U
C30 C -0.13991(18) 0.30869(12) 0.40950(13) 0.0219(5) Uani 1 1 d . .
H30A H -0.1613 0.2813 0.4453 0.033 Uiso 1 1 calc R U
H30B H -0.1976 0.3333 0.3803 0.033 Uiso 1 1 calc R U
H30C H -0.0878 0.3390 0.4357 0.033 Uiso 1 1 calc R U
C31 C 0.10389(15) 0.37039(11) 0.44121(12) 0.0136(5) Uani 1 1 d . .
C32 C 0.09009(16) 0.43534(11) 0.46451(13) 0.0169(5) Uani 1 1 d . .
H32 H 0.0715 0.4717 0.4326 0.020 Uiso 1 1 calc R U
C33 C 0.10797(16) 0.43719(12) 0.54112(13) 0.0203(5) Uani 1 1 d . .
H33 H 0.1034 0.4745 0.5698 0.024 Uiso 1 1 calc R U
C34 C 0.13406(17) 0.37386(12) 0.56829(13) 0.0204(5) Uani 1 1 d . .
H34 H 0.1512 0.3610 0.6186 0.024 Uiso 1 1 calc R U
C35 C 0.13008(16) 0.33346(12) 0.50775(12) 0.0161(5) Uani 1 1 d . .
H35 H 0.1430 0.2880 0.5105 0.019 Uiso 1 1 calc R U
C36 C 0.43140(16) 0.42891(12) 0.55805(12) 0.0170(5) Uani 1 1 d . .
H36 H 0.4793 0.4047 0.5409 0.020 Uiso 1 1 calc R U
C37 C 0.38768(16) 0.48856(11) 0.52896(13) 0.0182(5) Uani 1 1 d . .
H37 H 0.4012 0.5116 0.4888 0.022 Uiso 1 1 calc R U
C38 C 0.32061(17) 0.50795(12) 0.56982(13) 0.0190(5) Uani 1 1 d . .
H38 H 0.2804 0.5461 0.5619 0.023 Uiso 1 1 calc R U
C39 C 0.32389(16) 0.46073(11) 0.62430(12) 0.0176(5) Uani 1 1 d . .
H39 H 0.2865 0.4619 0.6601 0.021 Uiso 1 1 calc R U
C40 C 0.39128(16) 0.41158(11) 0.61737(12) 0.0169(5) Uani 1 1 d . .
H40 H 0.4071 0.3736 0.6470 0.020 Uiso 1 1 calc R U
C41 C 0.7623(2) 0.01759(15) 0.45250(16) 0.0363(7) Uani 1 1 d . .
H41A H 0.7599 0.0450 0.4946 0.054 Uiso 1 1 calc R U
H41B H 0.7040 -0.0115 0.4405 0.054 Uiso 1 1 calc R U
H41C H 0.7615 0.0452 0.4098 0.054 Uiso 1 1 calc R U
C42 C 0.85784(19) -0.02267(13) 0.47182(15) 0.0294(6) Uani 1 1 d . .
H42A H 0.8566 -0.0535 0.4312 0.035 Uiso 1 1 calc R U
H42B H 0.8602 -0.0484 0.5168 0.035 Uiso 1 1 calc R U
C43 C 0.95177(19) 0.01896(12) 0.48498(14) 0.0250(6) Uani 1 1 d . .
H43A H 0.9540 0.0397 0.4379 0.030 Uiso 1 1 calc R U
H43B H 0.9478 0.0540 0.5202 0.030 Uiso 1 1 calc R U
Al1 Al 0.09984(5) 0.33913(3) 0.34203(3) 0.01191(15) Uani 1 1 d . .
Al2 Al 0.32951(5) 0.29458(3) 0.40957(4) 0.01208(15) Uani 1 1 d . .
Si1 Si -0.11618(5) 0.37456(3) 0.24047(3) 0.01748(15) Uani 1 1 d . .
Si2 Si -0.08813(5) 0.25584(3) 0.34653(4) 0.01662(15) Uani 1 1 d . .
Si3 Si -0.01402(5) 0.25033(3) 0.20330(3) 0.01561(15) Uani 1 1 d . .
Si4 Si 0.36627(5) 0.15055(3) 0.36143(4) 0.01670(15) Uani 1 1 d . .
Si5 Si 0.41973(5) 0.18281(3) 0.52938(3) 0.01789(15) Uani 1 1 d . .
Si6 Si 0.54802(5) 0.23906(3) 0.42987(4) 0.01691(15) Uani 1 1 d . .
Ti1 Ti 0.26337(3) 0.45029(2) 0.31926(2) 0.01312(10) Uani 1 1 d . .
Ti2 Ti 0.25764(3) 0.40944(2) 0.50941(2) 0.01174(10) Uani 1 1 d . .
H1 H 0.1479(17) 0.3932(11) 0.2963(12) 0.018(6) Uiso 1 1 d . .
H2 H 0.3167(17) 0.3304(11) 0.4840(13) 0.019(6) Uiso 1 1 d . .
H3 H 0.1965(17) 0.2820(11) 0.3654(12) 0.019(6) Uiso 1 1 d . .
H4 H 0.2618(17) 0.4352(11) 0.4171(12) 0.022(6) 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 0.0000 0.0000 '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'
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'
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
Si4 C1 Si5 110.96(11) .
Si4 C1 Si6 108.90(11) .
Si5 C1 Si6 110.06(11) .
Si4 C1 Al2 108.70(10) .
Si5 C1 Al2 111.23(11) .
Si6 C1 Al2 106.86(11) .
Si5 C2 H2A 109.5 .
Si5 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Si5 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Si5 C3 H3A 109.5 .
Si5 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
Si5 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
Si5 C4 H4A 109.5 .
Si5 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
Si5 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
Si4 C5 H5A 109.5 .
Si4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
Si4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
Si4 C6 H6A 109.5 .
Si4 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
Si4 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
Si4 C7 H7A 109.5 .
Si4 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
Si4 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
Si6 C8 H8A 109.5 .
Si6 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
Si6 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
Si6 C9 H9A 109.5 .
Si6 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
Si6 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
Si6 C10 H10A 109.5 .
Si6 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
Si6 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 C15 104.54(19) .
C12 C11 Al2 128.59(17) .
C15 C11 Al2 126.76(17) .
C12 C11 Ti1 73.78(13) .
C15 C11 Ti1 71.77(12) .
Al2 C11 Ti1 116.13(10) .
C13 C12 C11 109.9(2) .
C13 C12 Ti1 74.61(13) .
C11 C12 Ti1 70.52(12) .
C13 C12 H12 125.1 .
C11 C12 H12 125.1 .
Ti1 C12 H12 121.4 .
C12 C13 C14 107.9(2) .
C12 C13 Ti1 71.12(13) .
C14 C13 Ti1 72.23(13) .
C12 C13 H13 126.0 .
C14 C13 H13 126.0 .
Ti1 C13 H13 122.3 .
C15 C14 C13 107.8(2) .
C15 C14 Ti1 69.79(13) .
C13 C14 Ti1 73.43(13) .
C15 C14 H14 126.1 .
C13 C14 H14 126.1 .
Ti1 C14 H14 122.3 .
C14 C15 C11 109.9(2) .
C14 C15 Ti1 75.59(13) .
C11 C15 Ti1 71.94(12) .
C14 C15 H15 125.1 .
C11 C15 H15 125.1 .
Ti1 C15 H15 119.1 .
C20 C16 C17 107.8(2) .
C20 C16 Ti1 71.81(14) .
C17 C16 Ti1 71.34(14) .
C20 C16 H16 126.1 .
C17 C16 H16 126.1 .
Ti1 C16 H16 122.5 .
C16 C17 C18 108.1(2) .
C16 C17 Ti1 74.48(14) .
C18 C17 Ti1 71.69(14) .
C16 C17 H17 125.9 .
C18 C17 H17 125.9 .
Ti1 C17 H17 119.7 .
C17 C18 C19 108.3(2) .
C17 C18 Ti1 73.59(14) .
C19 C18 Ti1 72.44(13) .
C17 C18 H18 125.9 .
C19 C18 H18 125.9 .
Ti1 C18 H18 119.9 .
C18 C19 C20 107.2(2) .
C18 C19 Ti1 72.53(13) .
C20 C19 Ti1 74.02(14) .
C18 C19 H19 126.4 .
C20 C19 H19 126.4 .
Ti1 C19 H19 119.0 .
C16 C20 C19 108.5(2) .
C16 C20 Ti1 74.10(14) .
C19 C20 Ti1 71.20(14) .
C16 C20 H20 125.7 .
C19 C20 H20 125.7 .
Ti1 C20 H20 120.7 .
Si3 C21 Si1 109.04(11) .
Si3 C21 Si2 110.97(11) .
Si1 C21 Si2 110.10(11) .
Si3 C21 Al1 111.73(11) .
Si1 C21 Al1 108.68(11) .
Si2 C21 Al1 106.27(10) .
Si1 C22 H22A 109.5 .
Si1 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
Si1 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
Si1 C23 H23A 109.5 .
Si1 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
Si1 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
Si1 C24 H24A 109.5 .
Si1 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
Si1 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
Si3 C25 H25A 109.5 .
Si3 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
Si3 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
Si3 C26 H26A 109.5 .
Si3 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
Si3 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
Si3 C27 H27A 109.5 .
Si3 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
Si3 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
Si2 C28 H28A 109.5 .
Si2 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
Si2 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
Si2 C29 H29A 109.5 .
Si2 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
Si2 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
Si2 C30 H30A 109.5 .
Si2 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
Si2 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C35 C31 C32 104.51(19) .
C35 C31 Al1 126.71(17) .
C32 C31 Al1 128.59(17) .
C35 C31 Ti2 73.44(12) .
C32 C31 Ti2 71.59(12) .
Al1 C31 Ti2 115.65(10) .
C33 C32 C31 109.8(2) .
C33 C32 Ti2 75.00(13) .
C31 C32 Ti2 72.28(12) .
C33 C32 H32 125.1 .
C31 C32 H32 125.1 .
Ti2 C32 H32 119.3 .
C32 C33 C34 107.9(2) .
C32 C33 Ti2 70.25(12) .
C34 C33 Ti2 73.27(13) .
C32 C33 H33 126.0 .
C34 C33 H33 126.0 .
Ti2 C33 H33 122.1 .
C35 C34 C33 107.5(2) .
C35 C34 Ti2 71.51(13) .
C33 C34 Ti2 72.18(13) .
C35 C34 H34 126.2 .
C33 C34 H34 126.2 .
Ti2 C34 H34 121.8 .
C34 C35 C31 110.2(2) .
C34 C35 Ti2 74.10(13) .
C31 C35 Ti2 70.95(12) .
C34 C35 H35 124.9 .
C31 C35 H35 124.9 .
Ti2 C35 H35 121.6 .
C37 C36 C40 107.9(2) .
C37 C36 Ti2 73.17(13) .
C40 C36 Ti2 72.20(12) .
C37 C36 H36 126.0 .
C40 C36 H36 126.0 .
Ti2 C36 H36 120.4 .
C38 C37 C36 108.1(2) .
C38 C37 Ti2 72.50(13) .
C36 C37 Ti2 72.22(13) .
C38 C37 H37 126.0 .
C36 C37 H37 126.0 .
Ti2 C37 H37 121.1 .
C39 C38 C37 107.7(2) .
C39 C38 Ti2 72.34(13) .
C37 C38 Ti2 73.01(13) .
C39 C38 H38 126.2 .
C37 C38 H38 126.2 .
Ti2 C38 H38 120.3 .
C40 C39 C38 108.9(2) .
C40 C39 Ti2 72.54(13) .
C38 C39 Ti2 73.17(13) .
C40 C39 H39 125.5 .
C38 C39 H39 125.5 .
Ti2 C39 H39 120.5 .
C39 C40 C36 107.4(2) .
C39 C40 Ti2 72.86(13) .
C36 C40 Ti2 72.91(12) .
C39 C40 H40 126.3 .
C36 C40 H40 126.3 .
Ti2 C40 H40 119.8 .
C42 C41 H41A 109.5 .
C42 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C42 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C41 C42 C43 112.5(2) .
C41 C42 H42A 109.1 .
C43 C42 H42A 109.1 .
C41 C42 H42B 109.1 .
C43 C42 H42B 109.1 .
H42A C42 H42B 107.8 .
C43 C43 C42 113.5(3) 3_756
C43 C43 H43A 108.9 3_756
C42 C43 H43A 108.9 .
C43 C43 H43B 108.9 3_756
C42 C43 H43B 108.9 .
H43A C43 H43B 107.7 .
C31 Al1 C21 117.21(9) .
C31 Al1 H1 111.2(8) .
C21 Al1 H1 111.9(8) .
C31 Al1 H3 98.8(7) .
C21 Al1 H3 114.6(8) .
H1 Al1 H3 101.5(11) .
C11 Al2 C1 117.86(9) .
C11 Al2 H2 110.6(8) .
C1 Al2 H2 111.4(8) .
C11 Al2 H3 100.2(7) .
C1 Al2 H3 117.1(7) .
H2 Al2 H3 97.5(11) .
C23 Si1 C24 106.12(12) .
C23 Si1 C22 105.25(12) .
C24 Si1 C22 103.04(11) .
C23 Si1 C21 112.09(11) .
C24 Si1 C21 114.88(11) .
C22 Si1 C21 114.48(10) .
C29 Si2 C30 105.43(11) .
C29 Si2 C28 105.01(12) .
C30 Si2 C28 106.44(11) .
C29 Si2 C21 113.52(11) .
C30 Si2 C21 113.49(11) .
C28 Si2 C21 112.25(10) .
C27 Si3 C25 105.09(11) .
C27 Si3 C26 106.98(11) .
C25 Si3 C26 105.00(11) .
C27 Si3 C21 111.61(10) .
C25 Si3 C21 115.29(10) .
C26 Si3 C21 112.20(10) .
C6 Si4 C5 105.72(11) .
C6 Si4 C7 105.33(11) .
C5 Si4 C7 104.27(12) .
C6 Si4 C1 111.51(10) .
C5 Si4 C1 113.08(11) .
C7 Si4 C1 116.05(11) .
C3 Si5 C2 103.70(12) .
C3 Si5 C4 105.26(12) .
C2 Si5 C4 107.18(12) .
C3 Si5 C1 113.51(11) .
C2 Si5 C1 112.49(10) .
C4 Si5 C1 113.88(11) .
C8 Si6 C10 104.68(12) .
C8 Si6 C9 106.46(11) .
C10 Si6 C9 103.27(11) .
C8 Si6 C1 113.51(10) .
C10 Si6 C1 115.15(10) .
C9 Si6 C1 112.78(11) .
C15 Ti1 C11 36.29(8) .
C15 Ti1 C19 140.71(9) .
C11 Ti1 C19 149.19(9) .
C15 Ti1 C18 108.53(8) .
C11 Ti1 C18 136.28(8) .
C19 Ti1 C18 35.03(9) .
C15 Ti1 C12 58.24(8) .
C11 Ti1 C12 35.70(8) .
C19 Ti1 C12 113.60(9) .
C18 Ti1 C12 113.48(8) .
C15 Ti1 C17 101.51(8) .
C11 Ti1 C17 137.79(8) .
C19 Ti1 C17 57.96(9) .
C18 Ti1 C17 34.73(8) .
C12 Ti1 C17 139.56(9) .
C15 Ti1 C20 158.13(9) .
C11 Ti1 C20 164.34(8) .
C19 Ti1 C20 34.78(9) .
C18 Ti1 C20 57.50(9) .
C12 Ti1 C20 140.49(9) .
C17 Ti1 C20 57.11(9) .
C15 Ti1 C14 34.62(8) .
C11 Ti1 C14 59.27(8) .
C19 Ti1 C14 106.55(9) .
C18 Ti1 C14 77.99(9) .
C12 Ti1 C14 57.38(8) .
C17 Ti1 C14 85.73(9) .
C20 Ti1 C14 135.44(9) .
C15 Ti1 C13 57.61(8) .
C11 Ti1 C13 58.92(8) .
C19 Ti1 C13 93.48(9) .
C18 Ti1 C13 81.04(9) .
C12 Ti1 C13 34.27(8) .
C17 Ti1 C13 105.57(9) .
C20 Ti1 C13 128.19(9) .
C14 Ti1 C13 34.33(8) .
C15 Ti1 C16 125.22(9) .
C11 Ti1 C16 152.75(8) .
C19 Ti1 C16 57.49(9) .
C18 Ti1 C16 57.21(9) .
C12 Ti1 C16 170.29(8) .
C17 Ti1 C16 34.18(9) .
C20 Ti1 C16 34.10(9) .
C14 Ti1 C16 119.28(9) .
C13 Ti1 C16 137.53(9) .
C15 Ti1 H1 123.6(7) .
C11 Ti1 H1 87.5(7) .
C19 Ti1 H1 87.2(7) .
C18 Ti1 H1 122.0(7) .
C12 Ti1 H1 78.7(7) .
C17 Ti1 H1 134.2(7) .
C20 Ti1 H1 77.2(7) .
C14 Ti1 H1 136.0(7) .
C13 Ti1 H1 105.3(7) .
C16 Ti1 H1 103.5(7) .
C15 Ti1 H4 82.5(7) .
C11 Ti1 H4 80.9(7) .
C19 Ti1 H4 128.6(7) .
C18 Ti1 H4 129.2(7) .
C12 Ti1 H4 114.1(7) .
C17 Ti1 H4 95.1(7) .
C20 Ti1 H4 94.1(7) .
C14 Ti1 H4 114.6(7) .
C13 Ti1 H4 137.7(7) .
C16 Ti1 H4 75.6(7) .
H1 Ti1 H4 84.1(10) .
C32 Ti2 C31 36.13(8) .
C32 Ti2 C35 58.12(8) .
C31 Ti2 C35 35.61(8) .
C32 Ti2 C40 142.49(8) .
C31 Ti2 C40 151.54(8) .
C35 Ti2 C40 115.99(8) .
C32 Ti2 C39 109.96(8) .
C31 Ti2 C39 137.66(8) .
C35 Ti2 C39 114.67(8) .
C40 Ti2 C39 34.59(8) .
C32 Ti2 C36 156.90(9) .
C31 Ti2 C36 163.99(8) .
C35 Ti2 C36 142.99(8) .
C40 Ti2 C36 34.89(8) .
C39 Ti2 C36 57.45(8) .
C32 Ti2 C33 34.75(8) .
C31 Ti2 C33 59.27(8) .
C35 Ti2 C33 57.43(8) .
C40 Ti2 C33 108.42(8) .
C39 Ti2 C33 79.35(8) .
C36 Ti2 C33 136.54(8) .
C32 Ti2 C38 100.61(8) .
C31 Ti2 C38 136.73(8) .
C35 Ti2 C38 138.86(8) .
C40 Ti2 C38 57.75(8) .
C39 Ti2 C38 34.50(8) .
C36 Ti2 C38 57.59(8) .
C33 Ti2 C38 84.72(8) .
C32 Ti2 C37 122.86(8) .
C31 Ti2 C37 150.15(8) .
C35 Ti2 C37 171.90(8) .
C40 Ti2 C37 57.74(8) .
C39 Ti2 C37 57.23(8) .
C36 Ti2 C37 34.61(8) .
C33 Ti2 C37 118.05(8) .
C38 Ti2 C37 34.49(8) .
C32 Ti2 C34 57.88(8) .
C31 Ti2 C34 59.09(8) .
C35 Ti2 C34 34.39(8) .
C40 Ti2 C34 95.71(8) .
C39 Ti2 C34 82.17(8) .
C36 Ti2 C34 130.57(8) .
C33 Ti2 C34 34.55(9) .
C38 Ti2 C34 104.87(8) .
C37 Ti2 C34 137.96(8) .
C32 Ti2 H2 123.5(7) .
C31 Ti2 H2 87.5(7) .
C35 Ti2 H2 78.6(7) .
C40 Ti2 H2 86.7(7) .
C39 Ti2 H2 121.0(7) .
C36 Ti2 H2 77.7(7) .
C33 Ti2 H2 135.9(7) .
C38 Ti2 H2 135.3(7) .
C37 Ti2 H2 105.2(7) .
C34 Ti2 H2 104.9(7) .
C32 Ti2 H4 82.3(7) .
C31 Ti2 H4 80.1(7) .
C35 Ti2 H4 113.0(7) .
C40 Ti2 H4 126.7(7) .
C39 Ti2 H4 129.6(7) .
C36 Ti2 H4 92.0(7) .
C33 Ti2 H4 114.6(7) .
C38 Ti2 H4 96.2(7) .
C37 Ti2 H4 74.8(7) .
C34 Ti2 H4 137.4(7) .
H2 Ti2 H4 83.6(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Si4 1.890(2) .
C1 Si5 1.895(2) .
C1 Si6 1.909(2) .
C1 Al2 2.015(2) .
C2 Si5 1.876(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 Si5 1.873(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 Si5 1.885(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 Si4 1.876(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 Si4 1.874(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 Si4 1.886(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 Si6 1.874(2) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 Si6 1.882(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 Si6 1.879(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.429(3) .
C11 C15 1.437(3) .
C11 Al2 1.955(2) .
C11 Ti1 2.309(2) .
C12 C13 1.399(3) .
C12 Ti1 2.351(2) .
C12 H12 0.9500 .
C13 C14 1.410(3) .
C13 Ti1 2.396(2) .
C13 H13 0.9500 .
C14 C15 1.396(3) .
C14 Ti1 2.381(2) .
C14 H14 0.9500 .
C15 Ti1 2.307(2) .
C15 H15 0.9500 .
C16 C20 1.401(4) .
C16 C17 1.401(4) .
C16 Ti1 2.403(2) .
C16 H16 0.9500 .
C17 C18 1.403(3) .
C17 Ti1 2.363(2) .
C17 H17 0.9500 .
C18 C19 1.407(3) .
C18 Ti1 2.339(2) .
C18 H18 0.9500 .
C19 C20 1.409(4) .
C19 Ti1 2.338(2) .
C19 H19 0.9500 .
C20 Ti1 2.374(2) .
C20 H20 0.9500 .
C21 Si3 1.893(2) .
C21 Si1 1.894(2) .
C21 Si2 1.899(2) .
C21 Al1 2.010(2) .
C22 Si1 1.881(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 Si1 1.872(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 Si1 1.877(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 Si3 1.882(2) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 Si3 1.886(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 Si3 1.866(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 Si2 1.881(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 Si2 1.874(2) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 Si2 1.881(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C35 1.426(3) .
C31 C32 1.433(3) .
C31 Al1 1.959(2) .
C31 Ti2 2.314(2) .
C32 C33 1.396(3) .
C32 Ti2 2.305(2) .
C32 H32 0.9500 .
C33 C34 1.409(4) .
C33 Ti2 2.366(2) .
C33 H33 0.9500 .
C34 C35 1.398(3) .
C34 Ti2 2.380(2) .
C34 H34 0.9500 .
C35 Ti2 2.347(2) .
C35 H35 0.9500 .
C36 C37 1.411(3) .
C36 C40 1.415(3) .
C36 Ti2 2.365(2) .
C36 H36 0.9500 .
C37 C38 1.407(3) .
C37 Ti2 2.377(2) .
C37 H37 0.9500 .
C38 C39 1.403(3) .
C38 Ti2 2.371(2) .
C38 H38 0.9500 .
C39 C40 1.402(3) .
C39 Ti2 2.360(2) .
C39 H39 0.9500 .
C40 Ti2 2.356(2) .
C40 H40 0.9500 .
C41 C42 1.517(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.518(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C43 1.517(5) 3_756
C43 H43A 0.9900 .
C43 H43B 0.9900 .
Al1 H1 1.65(2) .
Al1 H3 1.74(2) .
Al2 H2 1.63(2) .
Al2 H3 1.82(2) .
Ti1 H1 1.93(2) .
Ti1 H4 1.87(2) .
Ti2 H2 1.93(2) .
Ti2 H4 1.83(2) .
