#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:14:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/92/1549299.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_1549299
loop_
_publ_author_name
'Altman, Alison B.'
'Brown, Alexandra C.'
'Rao, Guodong'
'Lohrey, Trevor D.'
'Britt, R. David'
'Maron, Laurent'
'Minasian, Stefan G.'
'Shuh, David K.'
'Arnold, John'
_publ_section_title
;
 Chemical structure and bonding in a thorium(iii)-aluminum
 heterobimetallic complex.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4317
_journal_page_last               4324
_journal_paper_doi               10.1039/c8sc01260a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C36 H72 Al Si3 Th'
_chemical_formula_sum            'C36 H72 Al Si3 Th'
_chemical_formula_weight         848.22
_chemical_name_common            Cp"2Th(III)Alanate
_chemical_name_systematic        Cp"2Th(III)Alanate
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.460(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.933(8)
_cell_length_b                   12.816(8)
_cell_length_c                   13.179(8)
_cell_measurement_reflns_used    22006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.32
_cell_volume                     2178(2)
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 Bruker, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.710
_diffrn_reflns_theta_max         30.199
_diffrn_reflns_theta_min         2.317
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       tablet
_exptl_crystal_F_000             866
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexamethyldisiloxane'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+2.5152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4788
_reflns_number_total             5198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc01260a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549296--1549299.cif.
;
_cod_database_code               1549299
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.22712(2) 0.7500 0.71997(2) 0.01357(5) Uani 1 2 d S T P . .
Al1 Al 0.45354(8) 0.7500 0.76496(8) 0.0168(2) Uani 1 2 d S T P C .
C1 C 0.6040(3) 0.7500 0.7878(3) 0.0206(7) Uani 1 2 d S T P . .
C19 C 0.2494(5) 0.7500 0.4250(3) 0.0455(13) Uani 1 2 d S T P A 2
C9 C 0.1479(6) 0.7500 0.9983(4) 0.067(2) Uani 1 2 d S T P B 1
C20 C 0.3658(5) 0.7500 0.4259(4) 0.069(2) Uani 1 2 d S T P A 2
H20A H 0.3906 0.6783 0.4188 0.104 Uiso 0.5 1 calc R U P A 2
H20B H 0.3957 0.7793 0.4904 0.104 Uiso 0.5 1 calc R U P A 2
H20C H 0.3871 0.7924 0.3693 0.104 Uiso 0.5 1 calc R U P A 2
C13 C 0.263(2) 0.432(2) 0.709(3) 0.065(7) Uani 0.5 1 d . . P B 1
H13A H 0.2911 0.4808 0.6614 0.097 Uiso 0.5 1 calc R U P B 1
H13B H 0.2673 0.3605 0.6824 0.097 Uiso 0.5 1 calc R U P B 1
H13C H 0.3026 0.4363 0.7752 0.097 Uiso 0.5 1 calc R U P B 1
C10 C 0.1483(9) 0.4587(9) 0.7216(9) 0.034(2) Uani 0.5 1 d . . P B 1
C8 C 0.2599(6) 0.7500 1.0374(5) 0.097(3) Uani 1 2 d S TU P B 1
H8A H 0.2994 0.7052 0.9941 0.145 Uiso 0.5 1 calc R U P B 1
H8B H 0.2664 0.7234 1.1073 0.145 Uiso 0.5 1 calc R U P B 1
H8C H 0.2871 0.8213 1.0363 0.145 Uiso 0.5 1 calc R U P B 1
C6 C 0.0513(5) 0.7118(5) 0.8206(5) 0.0326(14) Uani 0.5 1 d . . P B 1
H6 H 0.0049 0.7692 0.8211 0.039 Uiso 0.5 1 calc R U P B 1
C5 C 0.1324(5) 0.6902(6) 0.8958(4) 0.0357(16) Uani 0.5 1 d . . P B 1
C2 C 0.0508(4) 0.6339(5) 0.7446(4) 0.0249(12) Uani 0.5 1 d . . P B 1
H2 H 0.0040 0.6302 0.6855 0.030 Uiso 0.5 1 calc R U P B 1
C4 C 0.1824(5) 0.5986(5) 0.8635(4) 0.0307(14) Uani 0.5 1 d . . P B 1
H4 H 0.2410 0.5664 0.8984 0.037 Uiso 0.5 1 calc R U P B 1
C3 C 0.1311(5) 0.5630(4) 0.7711(4) 0.0243(12) Uani 0.5 1 d . . P B 1
C16 C 0.2025(3) 0.6961(3) 0.5147(3) 0.0274(12) Uani 0.5 1 d G . P A 2
C17 C 0.2414(3) 0.6049(3) 0.5655(3) 0.0294(13) Uani 0.5 1 d G . P A 2
H17 H 0.3075 0.5743 0.5595 0.035 Uiso 0.5 1 calc R U P A 2
C18 C 0.1640(3) 0.5674(3) 0.6271(3) 0.0313(13) Uani 0.5 1 d G . P A 2
C14 C 0.0773(3) 0.6355(3) 0.6142(3) 0.0305(13) Uani 0.5 1 d G . P A 2
H14 H 0.0144 0.6290 0.6465 0.037 Uiso 0.5 1 calc R U P A 2
C15 C 0.1011(3) 0.7150(3) 0.5447(3) 0.0277(13) Uani 0.5 1 d G . P A 2
H15 H 0.0570 0.7711 0.5223 0.033 Uiso 0.5 1 calc R U P A 2
C12 C 0.1045(8) 0.3752(6) 0.7910(8) 0.060(2) Uani 0.5 1 d . . P B 1
H12A H 0.1404 0.3797 0.8592 0.089 Uiso 0.5 1 calc R U P B 1
H12B H 0.1151 0.3058 0.7625 0.089 Uiso 0.5 1 calc R U P B 1
H12C H 0.0302 0.3873 0.7955 0.089 Uiso 0.5 1 calc R U P B 1
C7 C 0.0961(8) 0.6653(8) 1.0435(10) 0.231(6) Uani 1 1 d . U . B 1
H7A H 0.1438 0.6314 1.0946 0.347 Uiso 1 1 calc R U . B 1
H7B H 0.0731 0.6147 0.9908 0.347 Uiso 1 1 calc R U . B 1
H7C H 0.0358 0.6919 1.0761 0.347 Uiso 1 1 calc R U . B 1
C11 C 0.0914(7) 0.4516(6) 0.6168(6) 0.0483(19) Uani 0.5 1 d . . P B 1
H11A H 0.0169 0.4432 0.6237 0.073 Uiso 0.5 1 calc R U P B 1
H11B H 0.1171 0.3914 0.5804 0.073 Uiso 0.5 1 calc R U P B 1
H11C H 0.1032 0.5155 0.5786 0.073 Uiso 0.5 1 calc R U P B 1
C23 C 0.1638(11) 0.4598(9) 0.6772(10) 0.048(3) Uani 0.5 1 d . . P A 2
C24 C 0.1323(11) 0.3806(7) 0.5909(11) 0.093(4) Uani 0.5 1 d . . P A 2
H24A H 0.1835 0.3826 0.5398 0.139 Uiso 0.5 1 calc R U P A 2
H24B H 0.0639 0.3992 0.5588 0.139 Uiso 0.5 1 calc R U P A 2
H24C H 0.1298 0.3102 0.6195 0.139 Uiso 0.5 1 calc R U P A 2
C25 C 0.0814(10) 0.4539(8) 0.7551(11) 0.087(4) Uani 0.5 1 d . . P A 2
H25A H 0.0834 0.3847 0.7868 0.131 Uiso 0.5 1 calc R U P A 2
H25B H 0.0126 0.4659 0.7205 0.131 Uiso 0.5 1 calc R U P A 2
H25C H 0.0957 0.5073 0.8075 0.131 Uiso 0.5 1 calc R U P A 2
C26 C 0.2691(17) 0.4363(17) 0.732(2) 0.048(5) Uani 0.5 1 d . . P A 2
H26A H 0.3236 0.4501 0.6859 0.072 Uiso 0.5 1 calc R U P A 2
H26B H 0.2718 0.3628 0.7524 0.072 Uiso 0.5 1 calc R U P A 2
H26C H 0.2798 0.4807 0.7922 0.072 Uiso 0.5 1 calc R U P A 2
Si1 Si 0.63390(19) 0.7500 0.93462(19) 0.0250(6) Uani 0.430(3) 2 d S T P C 3
Si4 Si 0.64869(16) 0.62648(19) 0.73067(15) 0.0342(6) Uani 0.430(3) 1 d . . P C
3
Si3 Si 0.6428(2) 0.6129(2) 0.8289(3) 0.0242(6) Uani 0.2848(14) 1 d . . P C 2
Si2 Si 0.6390(2) 0.6489(3) 0.8849(3) 0.0282(7) Uani 0.2848(14) 1 d . . P C 1
Si5 Si 0.6521(2) 0.7172(2) 0.6569(2) 0.0282(7) Uani 0.2848(14) 1 d . . P C 4
C35 C 0.5734(5) 0.6007(6) 0.5981(5) 0.0398(17) Uani 0.5 1 d . . P C 4
H35A H 0.4995 0.6121 0.6054 0.060 Uiso 0.5 1 calc R U P C 4
H35B H 0.5959 0.5363 0.6332 0.060 Uiso 0.5 1 calc R U P C 4
H35C H 0.5851 0.5949 0.5257 0.060 Uiso 0.5 1 calc R U P C 4
C27 C 0.5444(5) 0.8448(6) 0.9952(5) 0.0410(17) Uani 0.5 1 d . . P C 3
H27A H 0.4732 0.8345 0.9659 0.061 Uiso 0.5 1 calc R U P C 3
H27B H 0.5663 0.9165 0.9822 0.061 Uiso 0.5 1 calc R U P C 3
H27C H 0.5476 0.8325 1.0688 0.061 Uiso 0.5 1 calc R U P C 3
C28 C 0.6222(7) 0.6087(9) 0.9791(7) 0.075(3) Uani 0.5 1 d . . P C 3
H28A H 0.5499 0.5939 0.9915 0.113 Uiso 0.5 1 calc R U P C 3
H28B H 0.6664 0.5983 1.0421 0.113 Uiso 0.5 1 calc R U P C 3
H28C H 0.6443 0.5615 0.9264 0.113 Uiso 0.5 1 calc R U P C 3
C34 C 0.7928(9) 0.6767(12) 0.6688(10) 0.043(3) Uani 0.2848(14) 1 d . . P C 4
H34A H 0.8341 0.7305 0.7061 0.065 Uiso 0.2848(14) 1 calc R U P C 4
H34B H 0.8173 0.6683 0.6008 0.065 Uiso 0.2848(14) 1 calc R U P C 4
H34C H 0.8000 0.6104 0.7057 0.065 Uiso 0.2848(14) 1 calc R U P C 4
C32 C 0.5680(6) 0.5157(6) 0.7547(7) 0.0459(19) Uani 0.5 1 d . . P C 3
H32A H 0.6033 0.4514 0.7368 0.069 Uiso 0.5 1 calc R U P C 3
H32B H 0.5019 0.5216 0.7134 0.069 Uiso 0.5 1 calc R U P C 3
H32C H 0.5550 0.5140 0.8270 0.069 Uiso 0.5 1 calc R U P C 3
C29 C 0.7729(6) 0.6748(8) 0.9583(7) 0.068(3) Uani 0.5 1 d . . P C 1
H29A H 0.8224 0.6985 0.9106 0.102 Uiso 0.5 1 calc R U P C 1
H29B H 0.7985 0.6102 0.9914 0.102 Uiso 0.5 1 calc R U P C 1
H29C H 0.7654 0.7286 1.0101 0.102 Uiso 0.5 1 calc R U P C 1
C31 C 0.7885(6) 0.5938(8) 0.7999(10) 0.076(4) Uani 0.5 1 d . . P C 2
H31A H 0.7974 0.6146 0.7296 0.114 Uiso 0.5 1 calc R U P C 2
H31B H 0.8077 0.5202 0.8092 0.114 Uiso 0.5 1 calc R U P C 2
H31C H 0.8331 0.6369 0.8466 0.114 Uiso 0.5 1 calc R U P C 2
C33 C 0.7854(11) 0.6056(15) 0.7146(16) 0.036(4) Uani 0.2152(14) 1 d . . P C 3
H33A H 0.8270 0.6325 0.7742 0.054 Uiso 0.2152(14) 1 calc R U P C 3
H33B H 0.8044 0.6423 0.6535 0.054 Uiso 0.2152(14) 1 calc R U P C 3
H33C H 0.7986 0.5308 0.7073 0.054 Uiso 0.2152(14) 1 calc R U P C 3
C30 C 0.6186(7) 0.5042(6) 0.8218(8) 0.058(3) Uani 0.5 1 d . . P C 1
H30A H 0.5478 0.4982 0.7900 0.087 Uiso 0.5 1 calc R U P C 1
H30B H 0.6299 0.4510 0.8749 0.087 Uiso 0.5 1 calc R U P C 1
H30C H 0.6682 0.4940 0.7701 0.087 Uiso 0.5 1 calc R U P C 1
C36 C 0.6471(7) 0.6605(7) 0.5751(6) 0.057(2) Uani 0.5 1 d . . P C 3
H36A H 0.6888 0.6087 0.5418 0.085 Uiso 0.5 1 calc R U P C 3
H36B H 0.6761 0.7302 0.5661 0.085 Uiso 0.5 1 calc R U P C 3
H36C H 0.5755 0.6584 0.5446 0.085 Uiso 0.5 1 calc R U P C 3
C22 C 0.1983(9) 0.7500 0.3274(6) 0.180(6) Uani 1 2 d S TU P A 2
H22A H 0.1710 0.6801 0.3115 0.271 Uiso 0.5 1 calc R U P A 2
H22B H 0.2472 0.7697 0.2776 0.271 Uiso 0.5 1 calc R U P A 2
H22C H 0.1410 0.8002 0.3249 0.271 Uiso 0.5 1 calc R U P A 2
C21 C 0.2291(10) 0.6334(9) 0.4247(9) 0.096(4) Uani 0.5 1 d . U P A 2
H21A H 0.1720 0.6181 0.4671 0.144 Uiso 0.5 1 calc R U P A 2
H21B H 0.2917 0.5967 0.4518 0.144 Uiso 0.5 1 calc R U P A 2
H21C H 0.2103 0.6101 0.3548 0.144 Uiso 0.5 1 calc R U P A 2
H1A H 0.380(5) 0.825(5) 0.828(5) 0.029(17) Uiso 0.5 1 d . . P D 1
H1C H 0.384(5) 0.848(6) 0.763(6) 0.030(18) Uiso 0.5 1 d . . P E 3
H1B H 0.385(6) 0.795(6) 0.677(6) 0.05(2) Uiso 0.5 1 d . . P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0753 0.0619 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0959 0.0846 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -9.7008 4.1898 '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
C14 Th1 C14 65.14(18) 4_575 .
C14 Th1 C18 30.14(15) 4_575 4_575
C14 Th1 C18 93.2(2) . 4_575
C14 Th1 C18 93.21(17) 4_575 .
C14 Th1 C18 30.1 . .
C18 Th1 C18 117.6(2) 4_575 .
C14 Th1 C15 46.29(16) 4_575 .
C14 Th1 C15 30.0 . .
C18 Th1 C15 68.1(2) 4_575 .
C18 Th1 C15 49.4 . .
C14 Th1 C15 30.01(13) 4_575 4_575
C14 Th1 C15 46.29(12) . 4_575
C18 Th1 C15 49.4(2) 4_575 4_575
C18 Th1 C15 68.15(13) . 4_575
C15 Th1 C15 18.70(13) . 4_575
C2 Th1 C2 65.1(3) 4_575 .
C2 Th1 C6 47.28(19) 4_575 .
C2 Th1 C6 29.67(17) . .
C2 Th1 C6 29.67(17) 4_575 4_575
C2 Th1 C6 47.28(19) . 4_575
C6 Th1 C6 20.4(3) . 4_575
C14 Th1 C17 49.38(13) 4_575 4_575
C14 Th1 C17 94.1(2) . 4_575
C18 Th1 C17 29.86(11) 4_575 4_575
C18 Th1 C17 106.24(18) . 4_575
C15 Th1 C17 64.09(18) . 4_575
C15 Th1 C17 49.1(2) 4_575 4_575
C14 Th1 C17 94.06(17) 4_575 .
C14 Th1 C17 49.4 . .
C18 Th1 C17 106.2(2) 4_575 .
C18 Th1 C17 29.9 . .
C15 Th1 C17 49.1 . .
C15 Th1 C17 64.09(12) 4_575 .
C17 Th1 C17 84.21(19) 4_575 .
C2 Th1 H1A 110.1(15) 4_575 .
C2 Th1 H1A 139.0(16) . .
C6 Th1 H1A 115.6(16) . .
C6 Th1 H1A 107.3(16) 4_575 .
C14 Th1 H1B 111.0(19) 4_575 .
C14 Th1 H1B 130(2) . .
C18 Th1 H1B 85.0(19) 4_575 .
C18 Th1 H1B 110.8(19) . .
C15 Th1 H1B 109(2) . .
C15 Th1 H1B 104(2) 4_575 .
C17 Th1 H1B 61.8(19) 4_575 .
C17 Th1 H1B 82.8(19) . .
C1 Al1 Th1 177.30(12) . .
C1 Al1 H1A 123(2) . .
Th1 Al1 H1A 59(2) . .
C1 Al1 H1C 125(3) . .
Th1 Al1 H1C 55(3) . .
C1 Al1 H1B 130(3) . .
Th1 Al1 H1B 48(3) . .
Si2 C1 Si2 88.8(3) 4_575 .
Si4 C1 Si4 116.2(2) . 4_575
Si3 C1 Si3 136.1(3) . 4_575
Si5 C1 Si5 25.22(19) . 4_575
Si4 C1 Si1 111.01(14) . .
Si4 C1 Si1 111.01(14) 4_575 .
Si2 C1 Al1 107.14(17) 4_575 .
Si2 C1 Al1 107.14(17) . .
Si4 C1 Al1 105.96(14) . .
Si4 C1 Al1 105.96(14) 4_575 .
Si3 C1 Al1 106.49(14) . .
Si3 C1 Al1 106.49(14) 4_575 .
Si5 C1 Al1 104.5(2) . .
Si5 C1 Al1 104.49(19) 4_575 .
Si1 C1 Al1 105.87(19) . .
C22 C19 C20 114.1(6) . .
C22 C19 C21 85.9(6) . .
C20 C19 C21 100.0(5) . .
C22 C19 C21 85.9(6) . 4_575
C20 C19 C21 100.0(5) . 4_575
C21 C19 C21 160.1(11) . 4_575
C22 C19 C16 121.4(6) . 4_575
C20 C19 C16 116.7(4) . 4_575
C21 C19 C16 111.5(5) . 4_575
C21 C19 C16 58.7(4) 4_575 4_575
C22 C19 C16 121.4(6) . .
C20 C19 C16 116.7(4) . .
C21 C19 C16 58.7(4) . .
C21 C19 C16 111.5(5) 4_575 .
C16 C19 C16 53.5(3) 4_575 .
C7 C9 C7 98.7(12) . 4_575
C7 C9 C8 109.2(6) . .
C7 C9 C8 109.2(6) 4_575 .
C7 C9 C5 87.4(7) . .
C7 C9 C5 134.8(7) 4_575 .
C8 C9 C5 110.8(5) . .
C7 C9 C5 134.8(7) . 4_575
C7 C9 C5 87.4(7) 4_575 4_575
C8 C9 C5 110.8(5) . 4_575
C5 C9 C5 59.1(6) . 4_575
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 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C3 C10 C11 111.6(8) . .
C3 C10 C13 114.9(13) . .
C11 C10 C13 106.9(15) . .
C3 C10 C12 106.5(8) . .
C11 C10 C12 108.9(9) . .
C13 C10 C12 107.9(14) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C6 C2 108.7(6) . .
C5 C6 Th1 77.2(3) . .
C2 C6 Th1 75.1(3) . .
C5 C6 H6 125.6 . .
C2 C6 H6 125.6 . .
Th1 C6 H6 114.2 . .
C6 C5 C4 106.4(5) . .
C6 C5 C5 78.7(4) . 4_575
C4 C5 C5 145.7(3) . 4_575
C6 C5 C9 123.5(6) . .
C4 C5 C9 129.6(6) . .
C5 C5 C9 60.4(3) 4_575 .
C6 C5 C6 30.9(5) . 4_575
C4 C5 C6 130.2(5) . 4_575
C5 C5 C6 47.8(3) 4_575 4_575
C9 C5 C6 99.2(5) . 4_575
C6 C5 Th1 73.5(3) . .
C4 C5 Th1 74.9(3) . .
C5 C5 Th1 74.19(15) 4_575 .
C9 C5 Th1 123.2(4) . .
C6 C5 Th1 69.0(3) 4_575 .
C3 C2 C6 108.5(5) . .
C3 C2 Th1 77.1(3) . .
C6 C2 Th1 75.2(3) . .
C3 C2 H2 125.7 . .
C6 C2 H2 125.7 . .
Th1 C2 H2 114.2 . .
C3 C4 C5 109.3(6) . .
C3 C4 Th1 75.5(3) . .
C5 C4 Th1 75.7(3) . .
C3 C4 H4 125.4 . .
C5 C4 H4 125.4 . .
Th1 C4 H4 115.4 . .
C2 C3 C4 107.0(5) . .
C2 C3 C10 126.6(6) . .
C4 C3 C10 125.6(7) . .
C2 C3 Th1 73.7(3) . .
C4 C3 Th1 75.2(3) . .
C10 C3 Th1 124.7(5) . .
C16 C16 C17 145.42(17) 4_575 .
C16 C16 C15 80.16(15) 4_575 .
C17 C16 C15 108.0 . .
C16 C16 C19 63.23(17) 4_575 .
C17 C16 C19 126.0(3) . .
C15 C16 C19 124.5(3) . .
C16 C16 C15 50.86(17) 4_575 4_575
C17 C16 C15 130.71(12) . 4_575
C15 C16 C15 29.31(17) . 4_575
C19 C16 C15 102.9(3) . 4_575
C16 C16 Th1 75.65(7) 4_575 .
C17 C16 Th1 74.69(16) . .
C15 C16 Th1 74.02(16) . .
C19 C16 Th1 127.9(3) . .
C15 C16 Th1 70.13(16) 4_575 .
C16 C17 C18 108.0 . .
C16 C17 Th1 75.72(16) . .
C18 C17 Th1 73.60(16) . .
C16 C17 H17 126.0 . .
C18 C17 H17 126.0 . .
Th1 C17 H17 116.7 . .
C14 C18 C17 108.0 . .
C14 C18 C23 125.3(6) . .
C17 C18 C23 125.2(6) . .
C14 C18 Th1 74.54(16) . .
C17 C18 Th1 76.54(16) . .
C23 C18 Th1 126.0(6) . .
C18 C14 C15 108.0 . .
C18 C14 Th1 75.32(17) . .
C15 C14 Th1 76.23(16) . .
C18 C14 H14 126.0 . .
C15 C14 H14 126.0 . .
Th1 C14 H14 114.7 . .
C16 C15 C14 108.0 . .
C16 C15 C16 49.0(2) . 4_575
C14 C15 C16 142.45(13) . 4_575
C16 C15 Th1 76.31(16) . .
C14 C15 Th1 73.76(16) . .
C16 C15 Th1 71.90(13) 4_575 .
C16 C15 H15 126.0 . .
C14 C15 H15 126.0 . .
C16 C15 H15 83.3 4_575 .
Th1 C15 H15 116.1 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C7 H7A 109.5 . .
C9 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C9 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C26 C23 C18 110.6(12) . .
C26 C23 C25 108.5(14) . .
C18 C23 C25 110.9(9) . .
C26 C23 C24 113.0(13) . .
C18 C23 C24 106.3(9) . .
C25 C23 C24 107.5(11) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 Si1 C27 79.7(5) 4_575 .
C27 Si1 C28 114.3(4) 4_575 4_575
C27 Si1 C28 36.8(4) . 4_575
C27 Si1 C28 36.8(4) 4_575 .
C27 Si1 C28 114.3(4) . .
C28 Si1 C28 142.4(7) 4_575 .
C27 Si1 C1 109.8(3) 4_575 .
C27 Si1 C1 109.8(3) . .
C28 Si1 C1 106.9(3) 4_575 .
C28 Si1 C1 106.9(3) . .
C32 Si4 C33 119.1(6) . .
C32 Si4 C1 113.3(3) . .
C33 Si4 C1 120.5(6) . .
C32 Si4 C36 111.9(4) . .
C33 Si4 C36 81.5(7) . .
C1 Si4 C36 103.8(3) . .
C1 Si3 C31 107.3(4) . .
C1 Si2 C29 112.6(3) . .
C1 Si2 C30 109.7(3) . .
C29 Si2 C30 116.1(4) . .
C1 Si2 Si2 45.60(15) . 4_575
C29 Si2 Si2 80.2(3) . 4_575
C30 Si2 Si2 155.3(3) . 4_575
Si5 Si5 C34 106.0(5) 4_575 .
Si5 Si5 C1 77.39(9) 4_575 .
C34 Si5 C1 111.3(4) . .
Si5 Si5 C35 140.5(2) 4_575 .
C34 Si5 C35 107.2(5) . .
C1 Si5 C35 109.3(3) . .
Si5 Si5 C34 53.1(4) 4_575 4_575
C34 Si5 C34 52.8(9) . 4_575
C1 Si5 C34 96.9(4) . 4_575
C35 Si5 C34 152.2(5) . 4_575
Si5 C35 H35A 109.5 . .
Si5 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si5 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si1 C27 H27A 109.5 . .
Si1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si1 C28 H28A 109.5 . .
Si1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si5 C34 H34A 109.5 . .
Si5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si4 C32 H32A 109.5 . .
Si4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 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 . .
Si3 C31 H31A 109.5 . .
Si3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si4 C33 H33A 109.5 . .
Si4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 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 . .
Si4 C36 H36A 109.5 . .
Si4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 C14 2.726(9) 4_575
Th1 C14 2.726(4) .
Th1 C18 2.736(5) 4_575
Th1 C18 2.736(4) .
Th1 C15 2.757(4) .
Th1 C15 2.757(6) 4_575
Th1 C2 2.763(5) 4_575
Th1 C2 2.763(5) .
Th1 C6 2.764(6) .
Th1 C6 2.764(6) 4_575
Th1 C17 2.774(8) 4_575
Th1 C17 2.774(4) .
Th1 H1A 2.53(7) .
Th1 H1C 2.41(7) .
Th1 H1B 2.24(8) .
Al1 C1 1.946(4) .
Al1 H1A 1.63(7) .
Al1 H1C 1.55(7) .
Al1 H1B 1.52(8) .
C1 Si2 1.852(4) 4_575
C1 Si2 1.852(4) .
C1 Si4 1.864(3) .
C1 Si4 1.864(3) 4_575
C1 Si3 1.894(3) .
C1 Si3 1.894(3) 4_575
C1 Si5 1.926(5) .
C1 Si5 1.926(5) 4_575
C1 Si1 1.943(5) .
C19 C22 1.399(10) .
C19 C20 1.505(8) .
C19 C21 1.517(10) .
C19 C21 1.517(10) 4_575
C19 C16 1.534(5) 4_575
C19 C16 1.534(5) .
C9 C7 1.430(10) .
C9 C7 1.430(10) 4_575
C9 C8 1.499(10) .
C9 C5 1.552(7) .
C9 C5 1.552(7) 4_575
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C13 C10 1.54(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C10 C3 1.511(13) .
C10 C11 1.517(14) .
C10 C12 1.544(12) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C6 C5 1.413(10) .
C6 C2 1.415(8) .
C6 H6 0.9500 .
C5 C4 1.422(10) .
C5 C5 1.532(15) 4_575
C5 C6 1.869(10) 4_575
C2 C3 1.404(9) .
C2 H2 0.9500 .
C4 C3 1.417(8) .
C4 H4 0.9500 .
C16 C16 1.381(8) 4_575
C16 C17 1.4200 .
C16 C15 1.4200 .
C16 C15 1.804(4) 4_575
C17 C18 1.4200 .
C17 H17 0.9500 .
C18 C14 1.4200 .
C18 C23 1.530(12) .
C14 C15 1.4200 .
C14 H14 0.9500 .
C15 C16 1.804(4) 4_575
C15 H15 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C23 C26 1.52(3) .
C23 C25 1.537(15) .
C23 C24 1.555(16) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
Si1 C27 1.897(7) 4_575
Si1 C27 1.897(7) .
Si1 C28 1.913(10) 4_575
Si1 C28 1.913(10) .
Si4 C32 1.804(8) .
Si4 C33 1.817(14) .
Si4 C36 2.095(9) .
Si3 C31 1.967(9) .
Si2 C29 1.946(8) .
Si2 C30 2.041(11) .
Si2 Si2 2.592(7) 4_575
Si5 Si5 0.841(6) 4_575
Si5 C34 1.886(11) .
Si5 C35 1.935(8) .
Si5 C34 2.266(12) 4_575
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
