# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1822996'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

# start Validation Reply Form


_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Residual Density  2.52A From      C4       2.67 eA-3  
RESPONSE: Likely due to unresolved twinning or disorder. The residual density in question is distal from the main residues, so there is no rational basis for modeling it.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Cp"2Th(IV)AlanateChloride
_chemical_name_common            Cp"2Th(IV)AlanateChloride
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H72 Al Cl Si3 Th'
_chemical_formula_sum            'C36 H72 Al Cl Si3 Th'
_chemical_formula_weight         883.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6013(10)
_cell_length_b                   16.3421(10)
_cell_length_c                   18.0401(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.323(3)
_cell_angle_gamma                90
_cell_volume                     4297.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.40

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.658
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            133659
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7921
_reflns_number_gt                7268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+12.0473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7921
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6420(2) 0.4456(2) 0.30965(17) 0.0140(6) Uani 1 1 d . . . . .
C2 C 0.3551(2) 0.20294(19) 0.41829(17) 0.0141(7) Uani 1 1 d . . . . .
C3 C 0.4383(2) 0.1784(2) 0.46879(18) 0.0178(7) Uani 1 1 d . . . . .
C4 C 0.4015(3) 0.1228(2) 0.52982(19) 0.0232(8) Uani 1 1 d . . . . .
H4A H 0.3569 0.1533 0.5576 0.035 Uiso 1 1 calc R U . . .
H4B H 0.4525 0.1052 0.5638 0.035 Uiso 1 1 calc R U . . .
H4C H 0.3717 0.0746 0.5067 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4840(3) 0.2529(2) 0.50680(19) 0.0230(8) Uani 1 1 d . . . . .
H5A H 0.5035 0.2912 0.4690 0.034 Uiso 1 1 calc R U . . .
H5B H 0.5376 0.2351 0.5379 0.034 Uiso 1 1 calc R U . . .
H5C H 0.4402 0.2800 0.5378 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5087(2) 0.1303(2) 0.42645(19) 0.0214(7) Uani 1 1 d . . . . .
H6A H 0.4789 0.0826 0.4025 0.032 Uiso 1 1 calc R U . . .
H6B H 0.5586 0.1119 0.4612 0.032 Uiso 1 1 calc R U . . .
H6C H 0.5336 0.1655 0.3885 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3146(2) 0.15476(19) 0.36033(17) 0.0150(7) Uani 1 1 d . . . . .
H7 H 0.3421 0.1089 0.3381 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2260(2) 0.1862(2) 0.34088(18) 0.0153(7) Uani 1 1 d . . . . .
H8 H 0.1843 0.1650 0.3033 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2100(2) 0.2542(2) 0.38655(18) 0.0158(7) Uani 1 1 d . . . . .
C10 C 0.2918(2) 0.2658(2) 0.43246(17) 0.0154(7) Uani 1 1 d . . . . .
H10 H 0.3022 0.3089 0.4672 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1173(2) 0.2935(2) 0.39513(19) 0.0189(7) Uani 1 1 d . . . . .
C12 C 0.1255(2) 0.3706(2) 0.4437(2) 0.0235(8) Uani 1 1 d . . . . .
H12A H 0.1529 0.3561 0.4929 0.035 Uiso 1 1 calc R U . . .
H12B H 0.0644 0.3939 0.4490 0.035 Uiso 1 1 calc R U . . .
H12C H 0.1644 0.4108 0.4204 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0684(2) 0.3138(2) 0.3200(2) 0.0263(8) Uani 1 1 d . . . . .
H13A H 0.1026 0.3564 0.2952 0.039 Uiso 1 1 calc R U . . .
H13B H 0.0062 0.3334 0.3277 0.039 Uiso 1 1 calc R U . . .
H13C H 0.0649 0.2645 0.2890 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0591(3) 0.2298(2) 0.4349(2) 0.0264(8) Uani 1 1 d . . . . .
H14A H 0.0525 0.1804 0.4043 0.040 Uiso 1 1 calc R U . . .
H14B H -0.0016 0.2528 0.4425 0.040 Uiso 1 1 calc R U . . .
H14C H 0.0897 0.2159 0.4830 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3781(2) 0.20390(18) 0.15861(16) 0.0121(6) Uani 1 1 d . . . . .
C16 C 0.4507(2) 0.1387(2) 0.15036(18) 0.0163(7) Uani 1 1 d . . . . .
C17 C 0.5468(2) 0.1751(2) 0.1456(2) 0.0211(7) Uani 1 1 d . . . . .
H17A H 0.5471 0.2130 0.1036 0.032 Uiso 1 1 calc R U . . .
H17B H 0.5910 0.1310 0.1387 0.032 Uiso 1 1 calc R U . . .
H17C H 0.5639 0.2046 0.1917 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4527(2) 0.0760(2) 0.21362(19) 0.0209(7) Uani 1 1 d . . . . .
H18A H 0.4728 0.1028 0.2604 0.031 Uiso 1 1 calc R U . . .
H18B H 0.4954 0.0318 0.2031 0.031 Uiso 1 1 calc R U . . .
H18C H 0.3911 0.0532 0.2178 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4250(3) 0.0943(2) 0.07676(19) 0.0225(8) Uani 1 1 d . . . . .
H19A H 0.3645 0.0688 0.0794 0.034 Uiso 1 1 calc R U . . .
H19B H 0.4708 0.0520 0.0682 0.034 Uiso 1 1 calc R U . . .
H19C H 0.4233 0.1338 0.0358 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2867(2) 0.1902(2) 0.17627(17) 0.0148(7) Uani 1 1 d . . . . .
H20 H 0.2632 0.1404 0.1946 0.018 Uiso 1 1 calc R U . . .
C21 C 0.2354(2) 0.2623(2) 0.16237(17) 0.0150(7) Uani 1 1 d . . . . .
H21 H 0.1722 0.2695 0.1703 0.018 Uiso 1 1 calc R U . . .
C22 C 0.2951(2) 0.3227(2) 0.13425(17) 0.0150(7) Uani 1 1 d . . . . .
C23 C 0.2661(2) 0.4032(2) 0.09665(18) 0.0178(7) Uani 1 1 d . . . . .
C24 C 0.1702(2) 0.4287(2) 0.1167(2) 0.0223(8) Uani 1 1 d . . . . .
H24A H 0.1268 0.3844 0.1041 0.033 Uiso 1 1 calc R U . . .
H24B H 0.1517 0.4781 0.0889 0.033 Uiso 1 1 calc R U . . .
H24C H 0.1705 0.4400 0.1701 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3350(2) 0.4726(2) 0.11454(19) 0.0206(7) Uani 1 1 d . . . . .
H25A H 0.3373 0.4842 0.1679 0.031 Uiso 1 1 calc R U . . .
H25B H 0.3156 0.5219 0.0869 0.031 Uiso 1 1 calc R U . . .
H25C H 0.3960 0.4560 0.1002 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2648(3) 0.3874(2) 0.01237(19) 0.0247(8) Uani 1 1 d . . . . .
H26A H 0.3256 0.3693 -0.0010 0.037 Uiso 1 1 calc R U . . .
H26B H 0.2484 0.4380 -0.0144 0.037 Uiso 1 1 calc R U . . .
H26C H 0.2195 0.3449 -0.0011 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3825(2) 0.28676(19) 0.13356(17) 0.0140(6) Uani 1 1 d . . . . .
H27 H 0.4363 0.3134 0.1187 0.017 Uiso 1 1 calc R U . . .
C28 C 0.6189(3) 0.5146(3) 0.4704(2) 0.0288(9) Uani 1 1 d . . . A 1
H28A H 0.6814 0.4972 0.4858 0.043 Uiso 1 1 calc R U . A 1
H28B H 0.5757 0.4707 0.4805 0.043 Uiso 1 1 calc R U . A 1
H28C H 0.6033 0.5638 0.4981 0.043 Uiso 1 1 calc R U . A 1
C29 C 0.6900(3) 0.6274(2) 0.3532(2) 0.0251(8) Uani 1 1 d . . . A 1
H29A H 0.6695 0.6746 0.3814 0.038 Uiso 1 1 calc R U . A 1
H29B H 0.6882 0.6412 0.3003 0.038 Uiso 1 1 calc R U . A 1
H29C H 0.7529 0.6131 0.3703 0.038 Uiso 1 1 calc R U . A 1
C30 C 0.4910(2) 0.5734(2) 0.3452(2) 0.0227(8) Uani 1 1 d . . . A 1
H30A H 0.4484 0.5283 0.3530 0.034 Uiso 1 1 calc R U . A 1
H30B H 0.4847 0.5911 0.2932 0.034 Uiso 1 1 calc R U . A 1
H30C H 0.4770 0.6194 0.3775 0.034 Uiso 1 1 calc R U . A 1
C31 C 0.7854(3) 0.5130(3) 0.2006(2) 0.0290(9) Uani 1 1 d . . . B 1
H31A H 0.7915 0.5323 0.1497 0.043 Uiso 1 1 calc R U . B 1
H31B H 0.8285 0.4679 0.2113 0.043 Uiso 1 1 calc R U . B 1
H31C H 0.7991 0.5579 0.2355 0.043 Uiso 1 1 calc R U . B 1
C32 C 0.6451(3) 0.3893(3) 0.1437(2) 0.0301(9) Uani 1 1 d . . . B 1
H32A H 0.5806 0.3725 0.1426 0.045 Uiso 1 1 calc R U . B 1
H32B H 0.6843 0.3430 0.1593 0.045 Uiso 1 1 calc R U . B 1
H32C H 0.6603 0.4072 0.0941 0.045 Uiso 1 1 calc R U . B 1
C33 C 0.5852(3) 0.5585(3) 0.1737(2) 0.0345(10) Uani 1 1 d . . . B 1
H33A H 0.5983 0.5703 0.1221 0.052 Uiso 1 1 calc R U . B 1
H33B H 0.5944 0.6081 0.2037 0.052 Uiso 1 1 calc R U . B 1
H33C H 0.5215 0.5401 0.1757 0.052 Uiso 1 1 calc R U . B 1
C34 C 0.8389(2) 0.4495(2) 0.3874(2) 0.0248(8) Uani 1 1 d . . . C 1
H34A H 0.8202 0.4853 0.4273 0.037 Uiso 1 1 calc R U . C 1
H34B H 0.8587 0.4828 0.3461 0.037 Uiso 1 1 calc R U . C 1
H34C H 0.8898 0.4146 0.4061 0.037 Uiso 1 1 calc R U . C 1
C35 C 0.7838(3) 0.3048(3) 0.2894(3) 0.0382(10) Uani 1 1 d . . . C 1
H35A H 0.8069 0.3321 0.2459 0.057 Uiso 1 1 calc R U . C 1
H35B H 0.7339 0.2675 0.2736 0.057 Uiso 1 1 calc R U . C 1
H35C H 0.8336 0.2737 0.3150 0.057 Uiso 1 1 calc R U . C 1
C36 C 0.7045(3) 0.3226(2) 0.4350(2) 0.0308(9) Uani 1 1 d . . . C 1
H36A H 0.7590 0.2987 0.4610 0.046 Uiso 1 1 calc R U . C 1
H36B H 0.6631 0.2786 0.4174 0.046 Uiso 1 1 calc R U . C 1
H36C H 0.6730 0.3581 0.4691 0.046 Uiso 1 1 calc R U . C 1
Al1 Al 0.52980(6) 0.38016(6) 0.30578(5) 0.0140(2) Uani 1 1 d . . . . .
Si1 Si 0.61211(7) 0.53798(6) 0.36777(5) 0.0155(2) Uani 0.924(2) 1 d . . P A 1
Si2 Si 0.66453(7) 0.47589(7) 0.21117(5) 0.0186(3) Uani 0.924(2) 1 d . . P B 1
Si3 Si 0.73976(7) 0.38376(6) 0.35443(6) 0.0174(3) Uani 0.924(2) 1 d . . P C 1
Cl1 Cl 0.26912(5) 0.44397(5) 0.30483(4) 0.01874(17) Uani 1 1 d . . . . .
Th1 Th 0.34766(2) 0.29877(2) 0.28634(2) 0.01131(4) Uani 1 1 d . . . . .
Si4 Si 0.5959(8) 0.5572(7) 0.3000(6) 0.014(3) Uani 0.076(2) 1 d . . P A 2
Si5 Si 0.7092(8) 0.4207(8) 0.2251(7) 0.017(3) Uani 0.076(2) 1 d . . P A 2
Si6 Si 0.7072(8) 0.4287(7) 0.3992(6) 0.015(3) Uani 0.076(2) 1 d . . P A 2
H1A H 0.447(3) 0.395(2) 0.244(2) 0.030(11) Uiso 1 1 d . . . . .
H1B H 0.511(3) 0.282(3) 0.293(2) 0.038(12) Uiso 1 1 d . . . . .
H1C H 0.460(3) 0.378(3) 0.370(2) 0.037(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Si6 1.848(12) . ?
C1 Si2 1.892(3) . ?
C1 Si3 1.892(3) . ?
C1 Si1 1.903(3) . ?
C1 Si5 1.904(12) . ?
C1 Si4 1.948(12) . ?
C1 Al1 1.954(3) . ?
C2 C7 1.411(4) . ?
C2 C10 1.415(5) . ?
C2 C3 1.530(5) . ?
C2 Th1 2.846(3) . ?
C3 C5 1.531(5) . ?
C3 C6 1.532(5) . ?
C3 C4 1.548(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.416(5) . ?
C7 Th1 2.762(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(5) . ?
C8 Th1 2.777(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(5) . ?
C9 C11 1.514(5) . ?
C9 Th1 2.874(3) . ?
C10 Th1 2.856(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.532(5) . ?
C11 C12 1.535(5) . ?
C11 C14 1.545(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.409(5) . ?
C15 C27 1.430(4) . ?
C15 C16 1.517(4) . ?
C15 Th1 2.834(3) . ?
C16 C17 1.531(5) . ?
C16 C18 1.533(5) . ?
C16 C19 1.540(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.410(5) . ?
C20 Th1 2.771(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.428(5) . ?
C21 Th1 2.760(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.405(5) . ?
C22 C23 1.529(4) . ?
C22 Th1 2.833(3) . ?
C23 C24 1.525(5) . ?
C23 C25 1.538(5) . ?
C23 C26 1.541(4) . ?
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 . ?
C27 Th1 2.838(3) . ?
C27 H27 0.9500 . ?
C28 Si1 1.887(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.879(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.882(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.886(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.877(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.879(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si3 1.872(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si3 1.881(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si3 1.861(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Al1 Th1 2.9760(10) . ?
Al1 H1A 1.61(4) . ?
Al1 H1B 1.64(4) . ?
Al1 H1C 1.59(4) . ?
Cl1 Th1 2.6648(8) . ?
Th1 H1A 2.30(4) . ?
Th1 H1B 2.40(4) . ?
Th1 H1C 2.52(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
Si2 C1 Si3 111.87(16) . . ?
Si2 C1 Si1 111.58(17) . . ?
Si3 C1 Si1 112.32(16) . . ?
Si6 C1 Si5 113.9(6) . . ?
Si6 C1 Si4 112.1(5) . . ?
Si5 C1 Si4 108.7(5) . . ?
Si6 C1 Al1 109.7(4) . . ?
Si2 C1 Al1 107.51(15) . . ?
Si3 C1 Al1 109.46(16) . . ?
Si1 C1 Al1 103.63(15) . . ?
Si5 C1 Al1 108.9(4) . . ?
Si4 C1 Al1 103.0(4) . . ?
C7 C2 C10 106.8(3) . . ?
C7 C2 C3 125.4(3) . . ?
C10 C2 C3 126.0(3) . . ?
C7 C2 Th1 72.14(17) . . ?
C10 C2 Th1 76.00(18) . . ?
C3 C2 Th1 129.3(2) . . ?
C2 C3 C5 111.6(3) . . ?
C2 C3 C6 111.7(3) . . ?
C5 C3 C6 110.1(3) . . ?
C2 C3 C4 106.3(3) . . ?
C5 C3 C4 108.0(3) . . ?
C6 C3 C4 108.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 108.6(3) . . ?
C2 C7 Th1 78.77(18) . . ?
C8 C7 Th1 75.76(18) . . ?
C2 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Th1 C7 H7 112.2 . . ?
C9 C8 C7 108.7(3) . . ?
C9 C8 Th1 79.38(19) . . ?
C7 C8 Th1 74.61(18) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Th1 C8 H8 112.7 . . ?
C8 C9 C10 106.4(3) . . ?
C8 C9 C11 124.9(3) . . ?
C10 C9 C11 127.5(3) . . ?
C8 C9 Th1 71.75(18) . . ?
C10 C9 Th1 74.89(18) . . ?
C11 C9 Th1 128.3(2) . . ?
C2 C10 C9 109.5(3) . . ?
C2 C10 Th1 75.27(18) . . ?
C9 C10 Th1 76.30(18) . . ?
C2 C10 H10 125.3 . . ?
C9 C10 H10 125.3 . . ?
Th1 C10 H10 115.2 . . ?
C9 C11 C13 112.0(3) . . ?
C9 C11 C12 111.4(3) . . ?
C13 C11 C12 110.2(3) . . ?
C9 C11 C14 106.3(3) . . ?
C13 C11 C14 108.4(3) . . ?
C12 C11 C14 108.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C27 106.4(3) . . ?
C20 C15 C16 126.0(3) . . ?
C27 C15 C16 126.2(3) . . ?
C20 C15 Th1 72.97(17) . . ?
C27 C15 Th1 75.57(17) . . ?
C16 C15 Th1 127.4(2) . . ?
C15 C16 C17 112.4(3) . . ?
C15 C16 C18 112.3(3) . . ?
C17 C16 C18 108.9(3) . . ?
C15 C16 C19 106.2(3) . . ?
C17 C16 C19 108.3(3) . . ?
C18 C16 C19 108.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 C21 109.1(3) . . ?
C15 C20 Th1 77.94(18) . . ?
C21 C20 Th1 74.80(17) . . ?
C15 C20 H20 125.4 . . ?
C21 C20 H20 125.4 . . ?
Th1 C20 H20 114.0 . . ?
C20 C21 C22 108.2(3) . . ?
C20 C21 Th1 75.66(18) . . ?
C22 C21 Th1 78.07(17) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
Th1 C21 H21 112.8 . . ?
C27 C22 C21 106.7(3) . . ?
C27 C22 C23 125.7(3) . . ?
C21 C22 C23 126.4(3) . . ?
C27 C22 Th1 75.86(17) . . ?
C21 C22 Th1 72.38(17) . . ?
C23 C22 Th1 126.9(2) . . ?
C24 C23 C22 111.3(3) . . ?
C24 C23 C25 110.3(3) . . ?
C22 C23 C25 112.4(3) . . ?
C24 C23 C26 108.7(3) . . ?
C22 C23 C26 106.3(3) . . ?
C25 C23 C26 107.5(3) . . ?
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 . . ?
C22 C27 C15 109.6(3) . . ?
C22 C27 Th1 75.44(18) . . ?
C15 C27 Th1 75.22(17) . . ?
C22 C27 H27 125.2 . . ?
C15 C27 H27 125.2 . . ?
Th1 C27 H27 116.1 . . ?
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 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 Al1 Th1 172.02(10) . . ?
C1 Al1 H1A 122.3(14) . . ?
Th1 Al1 H1A 50.1(14) . . ?
C1 Al1 H1B 132.2(15) . . ?
Th1 Al1 H1B 53.6(15) . . ?
H1A Al1 H1B 87(2) . . ?
C1 Al1 H1C 124.1(15) . . ?
Th1 Al1 H1C 57.7(15) . . ?
H1A Al1 H1C 91(2) . . ?
H1B Al1 H1C 88(2) . . ?
C29 Si1 C30 107.36(17) . . ?
C29 Si1 C28 107.26(17) . . ?
C30 Si1 C28 105.69(17) . . ?
C29 Si1 C1 112.34(15) . . ?
C30 Si1 C1 111.53(15) . . ?
C28 Si1 C1 112.27(16) . . ?
C32 Si2 C33 103.98(19) . . ?
C32 Si2 C31 106.49(18) . . ?
C33 Si2 C31 107.11(19) . . ?
C32 Si2 C1 112.56(16) . . ?
C33 Si2 C1 112.87(17) . . ?
C31 Si2 C1 113.17(15) . . ?
C36 Si3 C34 107.67(17) . . ?
C36 Si3 C35 103.8(2) . . ?
C34 Si3 C35 107.78(19) . . ?
C36 Si3 C1 112.63(15) . . ?
C34 Si3 C1 112.34(15) . . ?
C35 Si3 C1 112.15(17) . . ?
Cl1 Th1 C21 93.09(7) . . ?
Cl1 Th1 C7 127.56(7) . . ?
C21 Th1 C7 95.49(9) . . ?
Cl1 Th1 C20 122.47(7) . . ?
C21 Th1 C20 29.54(9) . . ?
C7 Th1 C20 75.11(10) . . ?
Cl1 Th1 C8 104.89(7) . . ?
C21 Th1 C8 77.43(9) . . ?
C7 Th1 C8 29.63(10) . . ?
C20 Th1 C8 69.15(9) . . ?
Cl1 Th1 C22 84.49(7) . . ?
C21 Th1 C22 29.55(10) . . ?
C7 Th1 C22 122.72(9) . . ?
C20 Th1 C22 48.43(9) . . ?
C8 Th1 C22 106.96(9) . . ?
Cl1 Th1 C15 132.68(6) . . ?
C21 Th1 C15 48.46(9) . . ?
C7 Th1 C15 88.10(9) . . ?
C20 Th1 C15 29.09(9) . . ?
C8 Th1 C15 93.40(9) . . ?
C22 Th1 C15 48.28(9) . . ?
Cl1 Th1 C27 106.60(7) . . ?
C21 Th1 C27 47.90(9) . . ?
C7 Th1 C27 117.17(9) . . ?
C20 Th1 C27 47.79(9) . . ?
C8 Th1 C27 116.91(9) . . ?
C22 Th1 C27 28.70(9) . . ?
C15 Th1 C27 29.21(9) . . ?
Cl1 Th1 C2 112.40(7) . . ?
C21 Th1 C2 123.44(9) . . ?
C7 Th1 C2 29.10(9) . . ?
C20 Th1 C2 104.02(9) . . ?
C8 Th1 C2 48.18(9) . . ?
C22 Th1 C2 151.76(9) . . ?
C15 Th1 C2 112.26(9) . . ?
C27 Th1 C2 140.70(9) . . ?
Cl1 Th1 C10 84.53(7) . . ?
C21 Th1 C10 121.29(10) . . ?
C7 Th1 C10 47.59(9) . . ?
C20 Th1 C10 116.32(10) . . ?
C8 Th1 C10 47.54(9) . . ?
C22 Th1 C10 147.59(9) . . ?
C15 Th1 C10 135.56(9) . . ?
C27 Th1 C10 163.78(9) . . ?
C2 Th1 C10 28.73(9) . . ?
Cl1 Th1 C9 79.92(7) . . ?
C21 Th1 C9 92.93(9) . . ?
C7 Th1 C9 48.08(10) . . ?
C20 Th1 C9 94.66(9) . . ?
C8 Th1 C9 28.87(9) . . ?
C22 Th1 C9 118.95(9) . . ?
C15 Th1 C9 121.43(9) . . ?
C27 Th1 C9 139.87(9) . . ?
C2 Th1 C9 47.83(9) . . ?
C10 Th1 C9 28.81(9) . . ?
Cl1 Th1 Al1 88.59(3) . . ?
C21 Th1 Al1 132.57(7) . . ?
C7 Th1 Al1 120.26(7) . . ?
C20 Th1 Al1 128.21(7) . . ?
C8 Th1 Al1 147.13(7) . . ?
C22 Th1 Al1 104.04(7) . . ?
C15 Th1 Al1 99.15(7) . . ?
C27 Th1 Al1 86.34(7) . . ?
C2 Th1 Al1 99.03(7) . . ?
C10 Th1 Al1 106.07(7) . . ?
C9 Th1 Al1 133.78(7) . . ?
Cl1 Th1 H1A 73.4(10) . . ?
C21 Th1 H1A 103.7(10) . . ?
C7 Th1 H1A 151.0(10) . . ?
C20 Th1 H1A 112.7(10) . . ?
C8 Th1 H1A 178.0(10) . . ?
C22 Th1 H1A 74.1(10) . . ?
C15 Th1 H1A 88.6(10) . . ?
C27 Th1 H1A 64.9(10) . . ?
C2 Th1 H1A 131.2(10) . . ?
C10 Th1 H1A 130.8(10) . . ?
C9 Th1 H1A 149.1(10) . . ?
Al1 Th1 H1A 32.5(10) . . ?
Cl1 Th1 H1B 122.0(10) . . ?
C21 Th1 H1B 124.0(10) . . ?
C7 Th1 H1B 94.5(10) . . ?
C20 Th1 H1B 104.0(10) . . ?
C8 Th1 H1B 124.1(10) . . ?
C22 Th1 H1B 106.2(10) . . ?
C15 Th1 H1B 77.1(10) . . ?
C27 Th1 H1B 79.0(10) . . ?
C2 Th1 H1B 84.5(10) . . ?
C10 Th1 H1B 105.5(10) . . ?
C9 Th1 H1B 132.0(10) . . ?
Al1 Th1 H1B 33.4(10) . . ?
H1A Th1 H1B 56.7(14) . . ?
Cl1 Th1 H1C 74.7(10) . . ?
C21 Th1 H1C 158.5(10) . . ?
C7 Th1 H1C 105.9(10) . . ?
C20 Th1 H1C 158.3(10) . . ?
C8 Th1 H1C 122.4(10) . . ?
C22 Th1 H1C 129.7(10) . . ?
C15 Th1 H1C 129.9(10) . . ?
C27 Th1 H1C 118.1(10) . . ?
C2 Th1 H1C 77.9(10) . . ?
C10 Th1 H1C 75.8(10) . . ?
C9 Th1 H1C 102.0(10) . . ?
Al1 Th1 H1C 32.3(10) . . ?
H1A Th1 H1C 56.3(13) . . ?
H1B Th1 H1C 54.4(14) . . ?

_refine_diff_density_max         2.709
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexamethyldisiloxane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1822999'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: Unresolved disorder in one t-butyl group leads to this large range. Attempts to model this specific disorder, in C24 and C25, were not successful.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Cp"2U(III)Alanate
_chemical_name_common            Cp"2U(III)Alanate
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H72 Al Si3 U'
_chemical_formula_sum            'C36 H72 Al Si3 U'
_chemical_formula_weight         854.21

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.4534(5)
_cell_length_b                   12.8540(6)
_cell_length_c                   17.8476(8)
_cell_angle_alpha                72.090(2)
_cell_angle_beta                 79.893(2)
_cell_angle_gamma                66.898(2)
_cell_volume                     2094.82(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.002
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            58071
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.201
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7694
_reflns_number_gt                7342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+2.2544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7694
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9250(2) 0.2815(2) 0.78947(14) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.3735(2) 0.7061(2) 0.83342(15) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.3039(3) 0.6163(2) 0.84875(15) 0.0231(5) Uani 1 1 d . . . . .
C4 C 0.1464(3) 0.6785(3) 0.86308(19) 0.0345(7) Uani 1 1 d . . . . .
H4A H 0.1289 0.7095 0.9092 0.052 Uiso 1 1 calc R U . . .
H4B H 0.0994 0.6225 0.8726 0.052 Uiso 1 1 calc R U . . .
H4C H 0.1103 0.7431 0.8166 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3312(3) 0.5665(3) 0.77767(19) 0.0374(7) Uani 1 1 d . . . . .
H5A H 0.2965 0.6305 0.7307 0.056 Uiso 1 1 calc R U . . .
H5B H 0.2829 0.5113 0.7875 0.056 Uiso 1 1 calc R U . . .
H5C H 0.4315 0.5255 0.7692 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3589(3) 0.5166(2) 0.92186(17) 0.0315(6) Uani 1 1 d . . . . .
H6A H 0.4597 0.4776 0.9137 0.047 Uiso 1 1 calc R U . . .
H6B H 0.3130 0.4599 0.9310 0.047 Uiso 1 1 calc R U . . .
H6C H 0.3391 0.5484 0.9677 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3418(3) 0.8119(2) 0.77252(15) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.2806 0.8354 0.7319 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4173(3) 0.8767(2) 0.78283(16) 0.0261(6) Uani 1 1 d . . . . .
H8 H 0.4135 0.9520 0.7509 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4989(3) 0.8108(2) 0.84821(15) 0.0231(5) Uani 1 1 d . . . . .
C10 C 0.6021(3) 0.8411(2) 0.88024(17) 0.0296(6) Uani 1 1 d . . . . .
C11 C 0.5632(3) 0.8382(3) 0.96669(19) 0.0404(7) Uani 1 1 d . . . . .
H11A H 0.4703 0.8972 0.9720 0.061 Uiso 1 1 calc R U . . .
H11B H 0.6314 0.8553 0.9875 0.061 Uiso 1 1 calc R U . . .
H11C H 0.5627 0.7603 0.9964 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7480(3) 0.7511(3) 0.8710(2) 0.0447(8) Uani 1 1 d . . . . .
H12A H 0.7493 0.6724 0.8998 0.067 Uiso 1 1 calc R U . . .
H12B H 0.8153 0.7687 0.8922 0.067 Uiso 1 1 calc R U . . .
H12C H 0.7731 0.7546 0.8149 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5997(3) 0.9643(3) 0.8343(2) 0.0415(8) Uani 1 1 d . . . . .
H13A H 0.6284 0.9661 0.7788 0.062 Uiso 1 1 calc R U . . .
H13B H 0.6641 0.9838 0.8566 0.062 Uiso 1 1 calc R U . . .
H13C H 0.5052 1.0215 0.8383 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4720(2) 0.7049(2) 0.87903(14) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.5136 0.6433 0.9231 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5973(3) 0.7664(2) 0.57062(15) 0.0283(6) Uani 1 1 d . . . . .
C16 C 0.5254(3) 0.7242(3) 0.52583(17) 0.0418(8) Uani 1 1 d . . . . .
C17 C 0.3600(5) 0.8012(5) 0.5340(3) 0.0383(15) Uani 0.616(7) 1 d . . P A 1
H17A H 0.3083 0.7791 0.5046 0.057 Uiso 0.616(7) 1 calc R U P A 1
H17B H 0.3451 0.8848 0.5126 0.057 Uiso 0.616(7) 1 calc R U P A 1
H17C H 0.3270 0.7862 0.5898 0.057 Uiso 0.616(7) 1 calc R U P A 1
C18 C 0.5669(6) 0.7713(9) 0.4381(6) 0.0336(17) Uani 0.616(7) 1 d . . P A 1
H18A H 0.6676 0.7337 0.4282 0.050 Uiso 0.616(7) 1 calc R U P A 1
H18B H 0.5423 0.8564 0.4258 0.050 Uiso 0.616(7) 1 calc R U P A 1
H18C H 0.5172 0.7538 0.4046 0.050 Uiso 0.616(7) 1 calc R U P A 1
C19 C 0.5495(7) 0.6044(5) 0.5516(4) 0.0465(18) Uani 0.616(7) 1 d . . P A 1
H19A H 0.6499 0.5599 0.5478 0.070 Uiso 0.616(7) 1 calc R U P A 1
H19B H 0.5023 0.5840 0.5185 0.070 Uiso 0.616(7) 1 calc R U P A 1
H19C H 0.5134 0.5850 0.6066 0.070 Uiso 0.616(7) 1 calc R U P A 1
C20 C 0.5373(3) 0.8675(2) 0.59920(16) 0.0333(7) Uani 1 1 d . . . . .
H20 H 0.4409 0.9143 0.6009 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6435(3) 0.8875(2) 0.62481(16) 0.0313(6) Uani 1 1 d . . . . .
H21 H 0.6307 0.9496 0.6469 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7721(3) 0.8000(2) 0.61230(15) 0.0253(6) Uani 1 1 d . . . . .
C23 C 0.9158(3) 0.8042(3) 0.61281(16) 0.0331(7) Uani 1 1 d . . . . .
C24 C 0.9108(6) 0.8842(7) 0.6622(3) 0.120(3) Uani 1 1 d . . . . .
H24A H 0.8997 0.8457 0.7183 0.180 Uiso 1 1 calc R U . . .
H24B H 0.8318 0.9583 0.6480 0.180 Uiso 1 1 calc R U . . .
H24C H 0.9976 0.8999 0.6519 0.180 Uiso 1 1 calc R U . . .
C25 C 1.0234(4) 0.6861(4) 0.6377(4) 0.101(2) Uani 1 1 d . . . . .
H25A H 1.0256 0.6385 0.6036 0.151 Uiso 1 1 calc R U . . .
H25B H 1.0012 0.6486 0.6925 0.151 Uiso 1 1 calc R U . . .
H25C H 1.1146 0.6929 0.6335 0.151 Uiso 1 1 calc R U . . .
C26 C 0.9542(4) 0.8626(3) 0.5291(2) 0.0530(9) Uani 1 1 d . . . . .
H26A H 1.0421 0.8739 0.5276 0.080 Uiso 1 1 calc R U . . .
H26B H 0.8804 0.9388 0.5107 0.080 Uiso 1 1 calc R U . . .
H26C H 0.9650 0.8128 0.4947 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7425(3) 0.7238(2) 0.58045(14) 0.0226(5) Uani 1 1 d . . . . .
H27 H 0.8094 0.6552 0.5677 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8174(3) 0.1990(2) 0.96399(15) 0.0303(6) Uani 1 1 d . . . B 1
H28A H 0.7652 0.1515 0.9984 0.046 Uiso 1 1 calc R U . B 1
H28B H 0.7696 0.2808 0.9657 0.046 Uiso 1 1 calc R U . B 1
H28C H 0.9116 0.1697 0.9821 0.046 Uiso 1 1 calc R U . B 1
C29 C 0.9127(3) 0.0296(2) 0.86123(18) 0.0335(6) Uani 1 1 d . . . B 1
H29A H 1.0112 0.0010 0.8720 0.050 Uiso 1 1 calc R U . B 1
H29B H 0.9054 0.0205 0.8098 0.050 Uiso 1 1 calc R U . B 1
H29C H 0.8653 -0.0158 0.9024 0.050 Uiso 1 1 calc R U . B 1
C30 C 0.6419(3) 0.2416(2) 0.83505(18) 0.0309(6) Uani 1 1 d . . . B 1
H30A H 0.5942 0.1940 0.8738 0.046 Uiso 1 1 calc R U . B 1
H30B H 0.6396 0.2343 0.7823 0.046 Uiso 1 1 calc R U . B 1
H30C H 0.5949 0.3240 0.8359 0.046 Uiso 1 1 calc R U . B 1
C31 C 1.1218(3) 0.1178(3) 0.68532(17) 0.0359(7) Uani 1 1 d . . . C 1
H31A H 1.2035 0.1271 0.6981 0.054 Uiso 1 1 calc R U . C 1
H31B H 1.1370 0.1063 0.6322 0.054 Uiso 1 1 calc R U . C 1
H31C H 1.1072 0.0496 0.7237 0.054 Uiso 1 1 calc R U . C 1
C32 C 0.8140(3) 0.2348(3) 0.65534(18) 0.0369(7) Uani 1 1 d . . . C 1
H32A H 0.7995 0.1641 0.6900 0.055 Uiso 1 1 calc R U . C 1
H32B H 0.8357 0.2275 0.6011 0.055 Uiso 1 1 calc R U . C 1
H32C H 0.7292 0.3034 0.6574 0.055 Uiso 1 1 calc R U . C 1
C33 C 0.9947(3) 0.3800(2) 0.61107(15) 0.0309(6) Uani 1 1 d . . . C 1
H33A H 0.9108 0.4507 0.6087 0.046 Uiso 1 1 calc R U . C 1
H33B H 1.0159 0.3620 0.5597 0.046 Uiso 1 1 calc R U . C 1
H33C H 1.0733 0.3931 0.6243 0.046 Uiso 1 1 calc R U . C 1
C34 C 1.0354(3) 0.3643(2) 0.90354(17) 0.0313(6) Uani 1 1 d . . . D 1
H34A H 0.9666 0.3443 0.9444 0.047 Uiso 1 1 calc R U . D 1
H34B H 0.9956 0.4468 0.8742 0.047 Uiso 1 1 calc R U . D 1
H34C H 1.1188 0.3516 0.9283 0.047 Uiso 1 1 calc R U . D 1
C35 C 1.1842(3) 0.1148(2) 0.89008(16) 0.0284(6) Uani 1 1 d . . . D 1
H35A H 1.2131 0.0628 0.8551 0.043 Uiso 1 1 calc R U . D 1
H35B H 1.1248 0.0882 0.9346 0.043 Uiso 1 1 calc R U . D 1
H35C H 1.2668 0.1134 0.9098 0.043 Uiso 1 1 calc R U . D 1
C36 C 1.2120(3) 0.3189(3) 0.75763(19) 0.0372(7) Uani 1 1 d . . . D 1
H36A H 1.2913 0.3113 0.7838 0.056 Uiso 1 1 calc R U . D 1
H36B H 1.1662 0.4011 0.7293 0.056 Uiso 1 1 calc R U . D 1
H36C H 1.2449 0.2705 0.7202 0.056 Uiso 1 1 calc R U . D 1
Al1 Al 0.79777(7) 0.44510(6) 0.77449(4) 0.02010(15) Uani 1 1 d . . . . .
Si1 Si 0.82862(8) 0.18914(6) 0.86030(4) 0.02003(18) Uani 0.9154(16) 1 d . . P B
1
Si2 Si 0.96401(8) 0.25282(6) 0.68920(4) 0.02106(19) Uani 0.9154(16) 1 d . . P C
1
Si3 Si 1.08407(7) 0.26872(6) 0.83373(4) 0.01897(18) Uani 0.9154(16) 1 d . . P D
1
U1 U 0.61671(2) 0.69389(2) 0.73386(2) 0.01830(4) Uani 1 1 d . . . . .
Si4 Si 1.0636(9) 0.2902(7) 0.7005(5) 0.027(2) Uani 0.0846(16) 1 d . . P B 2
Si5 Si 0.8211(10) 0.1978(8) 0.7702(6) 0.035(2) Uani 0.0846(16) 1 d . . P B 2
Si6 Si 0.9861(11) 0.2367(8) 0.8845(6) 0.035(3) Uani 0.0846(16) 1 d . . P B 2
C17' C 0.6406(10) 0.5853(7) 0.5122(5) 0.035(2) Uani 0.384(7) 1 d . . P A 2
H17D H 0.5956 0.5577 0.4826 0.052 Uiso 0.384(7) 1 calc R U P A 2
H17E H 0.6632 0.5288 0.5638 0.052 Uiso 0.384(7) 1 calc R U P A 2
H17F H 0.7263 0.5929 0.4828 0.052 Uiso 0.384(7) 1 calc R U P A 2
C18' C 0.4076(9) 0.6865(10) 0.5694(6) 0.054(3) Uani 0.384(7) 1 d . . P A 2
H18D H 0.3330 0.7531 0.5846 0.081 Uiso 0.384(7) 1 calc R U P A 2
H18E H 0.4413 0.6230 0.6167 0.081 Uiso 0.384(7) 1 calc R U P A 2
H18F H 0.3716 0.6589 0.5351 0.081 Uiso 0.384(7) 1 calc R U P A 2
C19' C 0.5018(18) 0.7894(15) 0.4436(9) 0.058(4) Uani 0.384(7) 1 d . . P A 2
H19D H 0.4707 0.7470 0.4178 0.087 Uiso 0.384(7) 1 calc R U P A 2
H19E H 0.5887 0.7978 0.4165 0.087 Uiso 0.384(7) 1 calc R U P A 2
H19F H 0.4302 0.8673 0.4411 0.087 Uiso 0.384(7) 1 calc R U P A 2
H1A H 0.683(3) 0.508(2) 0.7095(16) 0.029(7) Uiso 1 1 d . . . . .
H1B H 0.851(3) 0.547(3) 0.7471(17) 0.037(8) Uiso 1 1 d . . . . .
H1C H 0.691(3) 0.501(3) 0.8393(18) 0.039(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Si6 1.763(10) . ?
C1 Si2 1.880(2) . ?
C1 Si3 1.893(2) . ?
C1 Si1 1.894(2) . ?
C1 Si5 1.931(11) . ?
C1 Si4 1.961(9) . ?
C1 Al1 1.962(2) . ?
C2 C14 1.414(3) . ?
C2 C7 1.416(4) . ?
C2 C3 1.527(3) . ?
C2 U1 2.814(2) . ?
C3 C5 1.527(4) . ?
C3 C6 1.527(4) . ?
C3 C4 1.536(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.418(4) . ?
C7 U1 2.750(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 U1 2.722(2) . ?
C8 H8 0.9500 . ?
C9 C14 1.421(3) . ?
C9 C10 1.525(3) . ?
C9 U1 2.737(2) . ?
C10 C11 1.518(4) . ?
C10 C12 1.529(4) . ?
C10 C13 1.535(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 U1 2.775(2) . ?
C14 H14 0.9500 . ?
C15 C20 1.413(4) . ?
C15 C27 1.420(4) . ?
C15 C16 1.515(4) . ?
C15 U1 2.791(3) . ?
C16 C19 1.396(6) . ?
C16 C19' 1.458(15) . ?
C16 C18' 1.502(9) . ?
C16 C18 1.547(10) . ?
C16 C17 1.627(6) . ?
C16 C17' 1.782(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.408(4) . ?
C20 U1 2.719(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(4) . ?
C21 U1 2.727(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.421(4) . ?
C22 C23 1.526(4) . ?
C22 U1 2.808(2) . ?
C23 C25 1.479(5) . ?
C23 C26 1.514(4) . ?
C23 C24 1.527(5) . ?
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 . ?
C27 U1 2.804(2) . ?
C27 H27 0.9500 . ?
C28 Si1 1.874(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.884(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.886(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.877(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.892(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.890(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si3 1.884(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si3 1.882(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si3 1.884(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Al1 U1 2.9395(7) . ?
Al1 H1A 1.61(3) . ?
Al1 H1B 1.53(3) . ?
Al1 H1C 1.59(3) . ?
U1 H1A 2.37(3) . ?
U1 H1B 2.43(3) . ?
U1 H1C 2.54(3) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?

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
Si2 C1 Si3 113.26(12) . . ?
Si2 C1 Si1 112.52(12) . . ?
Si3 C1 Si1 111.50(12) . . ?
Si6 C1 Si5 117.0(5) . . ?
Si6 C1 Si4 116.4(4) . . ?
Si5 C1 Si4 106.5(4) . . ?
Si6 C1 Al1 106.3(3) . . ?
Si2 C1 Al1 106.36(12) . . ?
Si3 C1 Al1 106.37(11) . . ?
Si1 C1 Al1 106.24(11) . . ?
Si5 C1 Al1 106.3(3) . . ?
Si4 C1 Al1 103.0(3) . . ?
C14 C2 C7 107.2(2) . . ?
C14 C2 C3 127.6(2) . . ?
C7 C2 C3 125.0(2) . . ?
C14 C2 U1 73.84(13) . . ?
C7 C2 U1 72.77(14) . . ?
C3 C2 U1 122.29(15) . . ?
C2 C3 C5 110.4(2) . . ?
C2 C3 C6 110.4(2) . . ?
C5 C3 C6 109.5(2) . . ?
C2 C3 C4 108.1(2) . . ?
C5 C3 C4 109.5(2) . . ?
C6 C3 C4 108.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 C8 108.0(2) . . ?
C2 C7 U1 77.77(14) . . ?
C8 C7 U1 73.88(14) . . ?
C2 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
U1 C7 H7 114.6 . . ?
C9 C8 C7 108.7(2) . . ?
C9 C8 U1 75.67(14) . . ?
C7 C8 U1 76.09(14) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
U1 C8 H8 114.7 . . ?
C8 C9 C14 107.0(2) . . ?
C8 C9 C10 128.2(2) . . ?
C14 C9 C10 124.7(2) . . ?
C8 C9 U1 74.46(14) . . ?
C14 C9 U1 76.55(14) . . ?
C10 C9 U1 113.17(16) . . ?
C11 C10 C9 109.7(2) . . ?
C11 C10 C12 110.0(3) . . ?
C9 C10 C12 108.6(2) . . ?
C11 C10 C13 108.9(2) . . ?
C9 C10 C13 110.2(2) . . ?
C12 C10 C13 109.5(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C2 C14 C9 109.0(2) . . ?
C2 C14 U1 76.87(14) . . ?
C9 C14 U1 73.59(14) . . ?
C2 C14 H14 125.5 . . ?
C9 C14 H14 125.5 . . ?
U1 C14 H14 116.0 . . ?
C20 C15 C27 106.4(2) . . ?
C20 C15 C16 126.5(3) . . ?
C27 C15 C16 126.4(3) . . ?
C20 C15 U1 72.36(15) . . ?
C27 C15 U1 75.81(14) . . ?
C16 C15 U1 124.80(18) . . ?
C19' C16 C18' 114.2(8) . . ?
C19 C16 C15 114.7(3) . . ?
C19' C16 C15 116.2(7) . . ?
C18' C16 C15 117.0(4) . . ?
C19 C16 C18 116.2(5) . . ?
C15 C16 C18 104.4(4) . . ?
C19 C16 C17 111.0(4) . . ?
C15 C16 C17 106.0(3) . . ?
C18 C16 C17 103.4(4) . . ?
C19' C16 C17' 99.4(8) . . ?
C18' C16 C17' 97.4(5) . . ?
C15 C16 C17' 108.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C15 108.9(2) . . ?
C21 C20 U1 75.32(15) . . ?
C15 C20 U1 77.95(15) . . ?
C21 C20 H20 125.6 . . ?
C15 C20 H20 125.6 . . ?
U1 C20 H20 113.4 . . ?
C20 C21 C22 108.7(2) . . ?
C20 C21 U1 74.71(15) . . ?
C22 C21 U1 78.49(15) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
U1 C21 H21 113.4 . . ?
C21 C22 C27 106.7(2) . . ?
C21 C22 C23 125.8(2) . . ?
C27 C22 C23 125.8(2) . . ?
C21 C22 U1 72.08(15) . . ?
C27 C22 U1 75.15(14) . . ?
C23 C22 U1 129.59(17) . . ?
C25 C23 C26 108.8(3) . . ?
C25 C23 C22 112.4(3) . . ?
C26 C23 C22 106.7(2) . . ?
C25 C23 C24 111.9(4) . . ?
C26 C23 C24 105.4(3) . . ?
C22 C23 C24 111.1(3) . . ?
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 . . ?
C15 C27 C22 109.3(2) . . ?
C15 C27 U1 74.79(14) . . ?
C22 C27 U1 75.52(14) . . ?
C15 C27 H27 125.3 . . ?
C22 C27 H27 125.3 . . ?
U1 C27 H27 116.3 . . ?
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 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 Al1 U1 173.82(8) . . ?
C1 Al1 H1A 122.6(10) . . ?
U1 Al1 H1A 53.7(10) . . ?
C1 Al1 H1B 122.0(11) . . ?
U1 Al1 H1B 55.6(11) . . ?
H1A Al1 H1B 92.0(15) . . ?
C1 Al1 H1C 126.5(11) . . ?
U1 Al1 H1C 59.6(11) . . ?
H1A Al1 H1C 92.2(15) . . ?
H1B Al1 H1C 92.3(15) . . ?
C28 Si1 C29 107.72(13) . . ?
C28 Si1 C30 104.86(13) . . ?
C29 Si1 C30 107.89(13) . . ?
C28 Si1 C1 112.06(12) . . ?
C29 Si1 C1 112.39(12) . . ?
C30 Si1 C1 111.52(12) . . ?
C31 Si2 C1 112.66(12) . . ?
C31 Si2 C33 107.54(13) . . ?
C1 Si2 C33 111.42(12) . . ?
C31 Si2 C32 107.24(14) . . ?
C1 Si2 C32 112.49(12) . . ?
C33 Si2 C32 105.04(14) . . ?
C35 Si3 C34 107.21(12) . . ?
C35 Si3 C36 106.45(14) . . ?
C34 Si3 C36 104.95(13) . . ?
C35 Si3 C1 113.28(11) . . ?
C34 Si3 C1 111.39(12) . . ?
C36 Si3 C1 113.01(12) . . ?
C20 U1 C8 75.14(8) . . ?
C20 U1 C21 29.97(9) . . ?
C8 U1 C21 75.96(8) . . ?
C20 U1 C9 102.29(8) . . ?
C8 U1 C9 29.88(8) . . ?
C21 U1 C9 93.32(8) . . ?
C20 U1 C7 77.91(8) . . ?
C8 U1 C7 30.02(8) . . ?
C21 U1 C7 92.88(8) . . ?
C9 U1 C7 49.46(7) . . ?
C20 U1 C14 122.84(8) . . ?
C8 U1 C14 48.86(8) . . ?
C21 U1 C14 122.21(8) . . ?
C9 U1 C14 29.86(7) . . ?
C7 U1 C14 48.70(7) . . ?
C20 U1 C15 29.69(9) . . ?
C8 U1 C15 102.96(8) . . ?
C21 U1 C15 49.16(8) . . ?
C9 U1 C15 131.59(8) . . ?
C7 U1 C15 96.75(8) . . ?
C14 U1 C15 145.44(8) . . ?
C20 U1 C27 48.47(8) . . ?
C8 U1 C27 121.65(8) . . ?
C21 U1 C27 48.44(8) . . ?
C9 U1 C27 141.45(8) . . ?
C7 U1 C27 124.72(8) . . ?
C14 U1 C27 170.40(7) . . ?
C15 U1 C27 29.41(7) . . ?
C20 U1 C22 48.89(8) . . ?
C8 U1 C22 104.04(8) . . ?
C21 U1 C22 29.43(8) . . ?
C9 U1 C22 114.41(8) . . ?
C7 U1 C22 122.05(8) . . ?
C14 U1 C22 143.89(7) . . ?
C15 U1 C22 48.90(7) . . ?
C27 U1 C22 29.33(7) . . ?
C20 U1 C2 106.47(8) . . ?
C8 U1 C2 48.89(7) . . ?
C21 U1 C2 121.63(8) . . ?
C9 U1 C2 49.09(7) . . ?
C7 U1 C2 29.46(7) . . ?
C14 U1 C2 29.29(7) . . ?
C15 U1 C2 119.38(7) . . ?
C27 U1 C2 148.70(7) . . ?
C22 U1 C2 151.06(7) . . ?
C20 U1 Al1 136.46(6) . . ?
C8 U1 Al1 147.86(6) . . ?
C21 U1 Al1 133.17(6) . . ?
C9 U1 Al1 121.02(6) . . ?
C7 U1 Al1 133.21(5) . . ?
C14 U1 Al1 99.04(5) . . ?
C15 U1 Al1 107.39(6) . . ?
C27 U1 Al1 90.38(5) . . ?
C22 U1 Al1 103.75(6) . . ?
C2 U1 Al1 105.17(5) . . ?
C20 U1 H1A 110.3(6) . . ?
C8 U1 H1A 149.0(7) . . ?
C21 U1 H1A 124.5(6) . . ?
C9 U1 H1A 142.2(7) . . ?
C7 U1 H1A 119.5(7) . . ?
C14 U1 H1A 112.7(7) . . ?
C15 U1 H1A 81.1(6) . . ?
C27 U1 H1A 76.3(6) . . ?
C22 U1 H1A 101.5(7) . . ?
C2 U1 H1A 102.0(7) . . ?
Al1 U1 H1A 33.2(6) . . ?
C20 U1 H1B 122.6(7) . . ?
C8 U1 H1B 147.4(7) . . ?
C21 U1 H1B 105.8(7) . . ?
C9 U1 H1B 119.3(7) . . ?
C7 U1 H1B 159.4(7) . . ?
C14 U1 H1B 112.1(7) . . ?
C15 U1 H1B 101.9(7) . . ?
C27 U1 H1B 75.3(7) . . ?
C22 U1 H1B 77.4(7) . . ?
C2 U1 H1B 130.3(7) . . ?
Al1 U1 H1B 31.3(7) . . ?
H1A U1 H1B 56.2(10) . . ?
C20 U1 H1C 166.0(7) . . ?
C8 U1 H1C 115.2(7) . . ?
C21 U1 H1C 157.4(7) . . ?
C9 U1 H1C 90.1(7) . . ?
C7 U1 H1C 106.2(7) . . ?
C14 U1 H1C 66.4(7) . . ?
C15 U1 H1C 136.9(7) . . ?
C27 U1 H1C 123.0(7) . . ?
C22 U1 H1C 131.1(7) . . ?
C2 U1 H1C 76.7(7) . . ?
Al1 U1 H1C 32.7(7) . . ?
H1A U1 H1C 55.9(9) . . ?
H1B U1 H1C 53.8(10) . . ?
C16 C17' H17D 109.5 . . ?
C16 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16 C18' H18D 109.5 . . ?
C16 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C16 C19' H19D 109.5 . . ?
C16 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C16 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.069


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexamethyldisiloxane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1822997'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT305_shelx               
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)        H2A Check 
RESPONSE: H-atom is terminal Th hydride. Bond length is within the known range of such bonds. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Cp"2Th(IV)AlanateHydride
_chemical_name_common            Cp"2Th(IV)AlanateHydride
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H73 Al Si3 Th'
_chemical_formula_sum            'C36 H73 Al Si3 Th'
_chemical_formula_weight         849.23

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 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Al Al 0.0753 0.0619 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0959 0.0846 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Th Th -9.7008 4.1898 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.541(16)
_cell_length_b                   12.528(10)
_cell_length_c                   18.971(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.644(9)
_cell_angle_gamma                90
_cell_volume                     4243(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35013
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.80

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.962
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            35013
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         27.807
_diffrn_reflns_theta_full        27.710
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7699
_reflns_number_gt                5463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+15.1801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7699
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1554(4) 0.1250(5) 0.7206(4) 0.0213(15) Uani 1 1 d . . . . .
C2 C 0.4420(4) 0.3337(6) 0.7169(4) 0.0269(17) Uani 1 1 d . . . . .
H2 H 0.4378 0.2581 0.7160 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4614(4) 0.3972(6) 0.7815(4) 0.0280(17) Uani 1 1 d . . . . .
C4 C 0.4574(4) 0.5044(6) 0.7574(5) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.4660 0.5656 0.7881 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4386(5) 0.5056(7) 0.6807(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.4328 0.5678 0.6511 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4299(4) 0.3995(7) 0.6546(4) 0.0343(19) Uani 1 1 d . . . . .
C7 C 0.4965(4) 0.3539(8) 0.8580(4) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.5757(4) 0.3200(8) 0.8616(5) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.5746 0.2642 0.8251 0.075 Uiso 1 1 calc R U . . .
H8B H 0.6000 0.2923 0.9105 0.075 Uiso 1 1 calc R U . . .
H8C H 0.6039 0.3816 0.8514 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4978(6) 0.4368(12) 0.9158(5) 0.109(5) Uani 1 1 d . . . . .
H9A H 0.5106 0.4027 0.9641 0.164 Uiso 1 1 calc R U . . .
H9B H 0.4484 0.4703 0.9065 0.164 Uiso 1 1 calc R U . . .
H9C H 0.5354 0.4912 0.9144 0.164 Uiso 1 1 calc R U . . .
C10 C 0.4526(5) 0.2535(10) 0.8716(5) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.4497 0.2017 0.8323 0.122 Uiso 1 1 calc R U . . .
H10B H 0.4019 0.2744 0.8724 0.122 Uiso 1 1 calc R U . . .
H10C H 0.4786 0.2213 0.9187 0.122 Uiso 1 1 calc R U . . .
C11 C 0.4274(5) 0.3622(8) 0.5784(4) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.5090(5) 0.3304(11) 0.5825(5) 0.081(4) Uani 1 1 d . . . . .
H12A H 0.5410 0.3939 0.5927 0.122 Uiso 1 1 calc R U . . .
H12B H 0.5110 0.2993 0.5357 0.122 Uiso 1 1 calc R U . . .
H12C H 0.5267 0.2780 0.6217 0.122 Uiso 1 1 calc R U . . .
C13 C 0.4022(5) 0.4501(10) 0.5212(5) 0.075(3) Uani 1 1 d . . . . .
H13A H 0.3515 0.4732 0.5203 0.112 Uiso 1 1 calc R U . . .
H13B H 0.4024 0.4226 0.4729 0.112 Uiso 1 1 calc R U . . .
H13C H 0.4366 0.5108 0.5337 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3781(5) 0.2653(8) 0.5549(5) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.3926 0.2095 0.5923 0.089 Uiso 1 1 calc R U . . .
H14B H 0.3841 0.2385 0.5083 0.089 Uiso 1 1 calc R U . . .
H14C H 0.3257 0.2850 0.5490 0.089 Uiso 1 1 calc R U . . .
C15 C 0.2785(4) 0.6539(6) 0.6815(4) 0.0343(19) Uani 1 1 d . . . . .
H15 H 0.3045 0.6816 0.6487 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3074(4) 0.6527(6) 0.7594(4) 0.0317(18) Uani 1 1 d . . . . .
H16 H 0.3547 0.6789 0.7869 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2517(4) 0.6047(6) 0.7875(4) 0.0283(17) Uani 1 1 d . . . . .
C18 C 0.1907(4) 0.5766(5) 0.7261(4) 0.0254(16) Uani 1 1 d . . . . .
H18 H 0.1461 0.5417 0.7290 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2068(4) 0.6086(5) 0.6601(4) 0.0247(16) Uani 1 1 d . . . . .
C20 C 0.1521(4) 0.6129(6) 0.5849(4) 0.0270(17) Uani 1 1 d . . . . .
C21 C 0.1076(4) 0.5089(6) 0.5639(4) 0.0291(17) Uani 1 1 d . . . . .
H21A H 0.1423 0.4498 0.5643 0.044 Uiso 1 1 calc R U . . .
H21B H 0.0733 0.5161 0.5148 0.044 Uiso 1 1 calc R U . . .
H21C H 0.0788 0.4945 0.5993 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1906(5) 0.6396(6) 0.5249(4) 0.040(2) Uani 1 1 d . . . . .
H22A H 0.2145 0.7098 0.5347 0.060 Uiso 1 1 calc R U . . .
H22B H 0.1532 0.6406 0.4773 0.060 Uiso 1 1 calc R U . . .
H22C H 0.2286 0.5854 0.5246 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0961(4) 0.7040(6) 0.5865(4) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.0732 0.6917 0.6267 0.060 Uiso 1 1 calc R U . . .
H23B H 0.0570 0.7054 0.5400 0.060 Uiso 1 1 calc R U . . .
H23C H 0.1227 0.7724 0.5939 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2533(4) 0.5954(6) 0.8686(4) 0.0333(19) Uani 1 1 d . . . . .
C25 C 0.2757(7) 0.4841(9) 0.8986(5) 0.088(4) Uani 1 1 d . . . . .
H25A H 0.2706 0.4791 0.9486 0.132 Uiso 1 1 calc R U . . .
H25B H 0.3278 0.4703 0.8990 0.132 Uiso 1 1 calc R U . . .
H25C H 0.2430 0.4312 0.8676 0.132 Uiso 1 1 calc R U . . .
C26 C 0.3086(6) 0.6766(10) 0.9131(5) 0.080(4) Uani 1 1 d . . . . .
H26A H 0.2922 0.7488 0.8964 0.120 Uiso 1 1 calc R U . . .
H26B H 0.3584 0.6635 0.9064 0.120 Uiso 1 1 calc R U . . .
H26C H 0.3106 0.6695 0.9650 0.120 Uiso 1 1 calc R U . . .
C27 C 0.1760(4) 0.6169(8) 0.8770(4) 0.048(2) Uani 1 1 d . . . . .
H27A H 0.1418 0.5602 0.8528 0.071 Uiso 1 1 calc R U . . .
H27B H 0.1580 0.6858 0.8546 0.071 Uiso 1 1 calc R U . . .
H27C H 0.1779 0.6188 0.9292 0.071 Uiso 1 1 calc R U . . .
C28 C 0.1699(5) -0.1196(6) 0.7535(5) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.1720 -0.1104 0.8054 0.070 Uiso 1 1 calc R U . . .
H28B H 0.1978 -0.1838 0.7475 0.070 Uiso 1 1 calc R U . . .
H28C H 0.1175 -0.1270 0.7249 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3112(4) 0.0143(6) 0.7798(4) 0.040(2) Uani 1 1 d . . . . .
H29A H 0.3360 0.0726 0.7611 0.060 Uiso 1 1 calc R U . . .
H29B H 0.3385 -0.0524 0.7790 0.060 Uiso 1 1 calc R U . . .
H29C H 0.3104 0.0303 0.8302 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2244(4) -0.0329(6) 0.6275(4) 0.0348(19) Uani 1 1 d . . . . .
H30A H 0.1751 -0.0400 0.5924 0.052 Uiso 1 1 calc R U . . .
H30B H 0.2520 -0.1001 0.6300 0.052 Uiso 1 1 calc R U . . .
H30C H 0.2524 0.0246 0.6117 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2003(5) 0.1073(7) 0.8913(4) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.1835 0.1236 0.9348 0.072 Uiso 1 1 calc R U . . .
H31B H 0.2448 0.1499 0.8920 0.072 Uiso 1 1 calc R U . . .
H31C H 0.2126 0.0312 0.8911 0.072 Uiso 1 1 calc R U . . .
C32 C 0.0407(4) 0.0549(7) 0.8076(4) 0.045(2) Uani 1 1 d . . . . .
H32A H -0.0027 0.0776 0.7683 0.068 Uiso 1 1 calc R U . . .
H32B H 0.0293 0.0625 0.8549 0.068 Uiso 1 1 calc R U . . .
H32C H 0.0522 -0.0199 0.8002 0.068 Uiso 1 1 calc R U . . .
C33 C 0.0960(5) 0.2815(6) 0.8210(5) 0.042(2) Uani 1 1 d . . . . .
H33A H 0.0489 0.2990 0.7848 0.063 Uiso 1 1 calc R U . . .
H33B H 0.1354 0.3303 0.8154 0.063 Uiso 1 1 calc R U . . .
H33C H 0.0895 0.2887 0.8704 0.063 Uiso 1 1 calc R U . . .
C34 C 0.0200(4) 0.0134(6) 0.6084(5) 0.041(2) Uani 1 1 d . . . . .
H34A H -0.0229 0.0271 0.5661 0.061 Uiso 1 1 calc R U . . .
H34B H 0.0019 -0.0103 0.6498 0.061 Uiso 1 1 calc R U . . .
H34C H 0.0516 -0.0423 0.5959 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1103(4) 0.1808(6) 0.5528(4) 0.0367(19) Uani 1 1 d . . . . .
H35A H 0.1441 0.1261 0.5430 0.055 Uiso 1 1 calc R U . . .
H35B H 0.1371 0.2488 0.5637 0.055 Uiso 1 1 calc R U . . .
H35C H 0.0675 0.1893 0.5097 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0075(4) 0.2473(6) 0.6426(4) 0.0363(19) Uani 1 1 d . . . . .
H36A H -0.0318 0.2535 0.5965 0.054 Uiso 1 1 calc R U . . .
H36B H 0.0342 0.3154 0.6537 0.054 Uiso 1 1 calc R U . . .
H36C H -0.0150 0.2289 0.6822 0.054 Uiso 1 1 calc R U . . .
Al1 Al 0.22130(11) 0.24536(16) 0.71863(11) 0.0215(5) Uani 1 1 d . . . . .
Si1 Si 0.21237(12) -0.00021(16) 0.72066(11) 0.0277(5) Uani 1 1 d . . . . .
Si2 Si 0.12345(12) 0.14028(16) 0.80668(11) 0.0299(5) Uani 1 1 d . . . . .
Si3 Si 0.07586(11) 0.13890(16) 0.63375(11) 0.0267(5) Uani 1 1 d . . . . .
Th1 Th 0.30924(2) 0.44174(2) 0.71478(2) 0.02072(8) Uani 1 1 d . . . . .
H2A H 0.270(3) 0.435(5) 0.590(3) 0.019(16) Uiso 1 1 d . . . . .
H1B H 0.185(3) 0.370(5) 0.688(3) 0.029(19) Uiso 1 1 d . . . . .
H1C H 0.277(4) 0.299(5) 0.786(4) 0.04(2) Uiso 1 1 d . . . . .
H1A H 0.287(3) 0.248(4) 0.676(3) 0.007(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Si1 1.891(7) . ?
C1 Si2 1.892(7) . ?
C1 Si3 1.900(7) . ?
C1 Al1 1.947(7) . ?
C2 C6 1.408(10) . ?
C2 C3 1.423(9) . ?
C2 Th1 2.799(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(10) . ?
C3 C7 1.522(10) . ?
C3 Th1 2.819(7) . ?
C4 C5 1.400(11) . ?
C4 Th1 2.759(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(11) . ?
C5 Th1 2.766(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.508(11) . ?
C6 Th1 2.822(7) . ?
C7 C9 1.505(12) . ?
C7 C8 1.514(10) . ?
C7 C10 1.556(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.513(13) . ?
C11 C13 1.528(13) . ?
C11 C12 1.545(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C19 1.401(10) . ?
C15 C16 1.429(10) . ?
C15 Th1 2.755(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.418(10) . ?
C16 Th1 2.777(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.432(9) . ?
C17 C24 1.536(10) . ?
C17 Th1 2.828(7) . ?
C18 C19 1.421(9) . ?
C18 Th1 2.825(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.513(10) . ?
C19 Th1 2.827(7) . ?
C20 C22 1.533(10) . ?
C20 C21 1.537(10) . ?
C20 C23 1.548(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.510(10) . ?
C24 C25 1.520(12) . ?
C24 C26 1.526(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.874(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.881(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.884(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.883(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.874(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.881(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si3 1.873(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si3 1.889(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si3 1.895(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Al1 Th1 2.963(3) . ?
Al1 H1B 1.73(7) . ?
Al1 H1C 1.56(7) . ?
Al1 H1A 1.64(5) . ?
Th1 H2A 2.28(5) . ?
Th1 H1B 2.39(6) . ?
Th1 H1C 2.42(7) . ?
Th1 H1A 2.54(6) . ?

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
Si1 C1 Si2 112.8(3) . . ?
Si1 C1 Si3 112.3(3) . . ?
Si2 C1 Si3 112.9(3) . . ?
Si1 C1 Al1 106.8(3) . . ?
Si2 C1 Al1 106.4(3) . . ?
Si3 C1 Al1 104.9(3) . . ?
C6 C2 C3 110.0(7) . . ?
C6 C2 Th1 76.4(4) . . ?
C3 C2 Th1 76.1(4) . . ?
C6 C2 H2 125.0 . . ?
C3 C2 H2 125.0 . . ?
Th1 C2 H2 114.5 . . ?
C4 C3 C2 105.8(7) . . ?
C4 C3 C7 128.3(7) . . ?
C2 C3 C7 124.5(7) . . ?
C4 C3 Th1 73.0(4) . . ?
C2 C3 Th1 74.6(4) . . ?
C7 C3 Th1 128.1(5) . . ?
C5 C4 C3 108.9(7) . . ?
C5 C4 Th1 75.6(5) . . ?
C3 C4 Th1 77.6(4) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Th1 C4 H4 113.5 . . ?
C4 C5 C6 109.1(7) . . ?
C4 C5 Th1 75.1(4) . . ?
C6 C5 Th1 77.6(5) . . ?
C4 C5 H5 125.5 . . ?
C6 C5 H5 125.5 . . ?
Th1 C5 H5 114.1 . . ?
C2 C6 C5 106.2(7) . . ?
C2 C6 C11 125.4(8) . . ?
C5 C6 C11 126.8(7) . . ?
C2 C6 Th1 74.6(4) . . ?
C5 C6 Th1 73.2(4) . . ?
C11 C6 Th1 128.6(5) . . ?
C9 C7 C8 109.6(8) . . ?
C9 C7 C3 111.6(8) . . ?
C8 C7 C3 107.6(6) . . ?
C9 C7 C10 110.1(9) . . ?
C8 C7 C10 108.1(8) . . ?
C3 C7 C10 109.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C14 113.0(7) . . ?
C6 C11 C13 112.4(8) . . ?
C14 C11 C13 108.9(8) . . ?
C6 C11 C12 104.8(7) . . ?
C14 C11 C12 108.3(9) . . ?
C13 C11 C12 109.2(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 C16 111.0(7) . . ?
C19 C15 Th1 78.3(4) . . ?
C16 C15 Th1 75.9(4) . . ?
C19 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
Th1 C15 H15 113.2 . . ?
C17 C16 C15 106.6(7) . . ?
C17 C16 Th1 77.4(4) . . ?
C15 C16 Th1 74.2(4) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
Th1 C16 H16 114.3 . . ?
C16 C17 C18 107.1(6) . . ?
C16 C17 C24 126.2(6) . . ?
C18 C17 C24 126.5(6) . . ?
C16 C17 Th1 73.4(4) . . ?
C18 C17 Th1 75.2(4) . . ?
C24 C17 Th1 121.7(5) . . ?
C19 C18 C17 109.8(6) . . ?
C19 C18 Th1 75.5(4) . . ?
C17 C18 Th1 75.4(4) . . ?
C19 C18 H18 125.1 . . ?
C17 C18 H18 125.1 . . ?
Th1 C18 H18 115.9 . . ?
C15 C19 C18 105.5(6) . . ?
C15 C19 C20 127.0(6) . . ?
C18 C19 C20 126.4(6) . . ?
C15 C19 Th1 72.6(4) . . ?
C18 C19 Th1 75.4(4) . . ?
C20 C19 Th1 125.9(4) . . ?
C19 C20 C22 112.3(6) . . ?
C19 C20 C21 113.0(6) . . ?
C22 C20 C21 108.5(6) . . ?
C19 C20 C23 106.9(6) . . ?
C22 C20 C23 107.6(6) . . ?
C21 C20 C23 108.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 107.2(8) . . ?
C27 C24 C26 109.7(7) . . ?
C25 C24 C26 109.3(8) . . ?
C27 C24 C17 109.3(6) . . ?
C25 C24 C17 112.0(6) . . ?
C26 C24 C17 109.4(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 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 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 Al1 Th1 174.6(2) . . ?
C1 Al1 H1B 121(2) . . ?
Th1 Al1 H1B 54(2) . . ?
C1 Al1 H1C 127(2) . . ?
Th1 Al1 H1C 54(2) . . ?
H1B Al1 H1C 90(3) . . ?
C1 Al1 H1A 125.5(19) . . ?
Th1 Al1 H1A 58.8(19) . . ?
H1B Al1 H1A 95(3) . . ?
H1C Al1 H1A 89(3) . . ?
C28 Si1 C29 107.9(4) . . ?
C28 Si1 C30 107.8(3) . . ?
C29 Si1 C30 103.8(3) . . ?
C28 Si1 C1 112.2(3) . . ?
C29 Si1 C1 112.0(3) . . ?
C30 Si1 C1 112.7(3) . . ?
C32 Si2 C33 106.3(4) . . ?
C32 Si2 C31 107.5(4) . . ?
C33 Si2 C31 104.8(4) . . ?
C32 Si2 C1 113.5(3) . . ?
C33 Si2 C1 112.3(3) . . ?
C31 Si2 C1 111.9(3) . . ?
C34 Si3 C35 108.0(4) . . ?
C34 Si3 C36 106.7(4) . . ?
C35 Si3 C36 104.7(4) . . ?
C34 Si3 C1 113.1(3) . . ?
C35 Si3 C1 112.1(3) . . ?
C36 Si3 C1 111.7(3) . . ?
C15 Th1 C4 85.4(2) . . ?
C15 Th1 C5 78.8(2) . . ?
C4 Th1 C5 29.4(2) . . ?
C15 Th1 C16 29.9(2) . . ?
C4 Th1 C16 74.5(2) . . ?
C5 Th1 C16 83.0(2) . . ?
C15 Th1 C2 126.6(2) . . ?
C4 Th1 C2 48.0(2) . . ?
C5 Th1 C2 47.8(2) . . ?
C16 Th1 C2 122.6(2) . . ?
C15 Th1 C3 114.4(2) . . ?
C4 Th1 C3 29.3(2) . . ?
C5 Th1 C3 48.4(2) . . ?
C16 Th1 C3 98.3(2) . . ?
C2 Th1 C3 29.35(19) . . ?
C15 Th1 C6 103.0(2) . . ?
C4 Th1 C6 48.5(2) . . ?
C5 Th1 C6 29.3(2) . . ?
C16 Th1 C6 112.2(2) . . ?
C2 Th1 C6 29.0(2) . . ?
C3 Th1 C6 48.6(2) . . ?
C15 Th1 C18 47.5(2) . . ?
C4 Th1 C18 122.7(2) . . ?
C5 Th1 C18 125.9(2) . . ?
C16 Th1 C18 48.3(2) . . ?
C2 Th1 C18 170.6(2) . . ?
C3 Th1 C18 142.1(2) . . ?
C6 Th1 C18 149.4(2) . . ?
C15 Th1 C19 29.0(2) . . ?
C4 Th1 C19 114.5(2) . . ?
C5 Th1 C19 103.9(2) . . ?
C16 Th1 C19 49.2(2) . . ?
C2 Th1 C19 149.7(2) . . ?
C3 Th1 C19 143.4(2) . . ?
C6 Th1 C19 121.2(2) . . ?
C18 Th1 C19 29.12(19) . . ?
C15 Th1 C17 48.2(2) . . ?
C4 Th1 C17 97.4(2) . . ?
C5 Th1 C17 111.7(2) . . ?
C16 Th1 C17 29.3(2) . . ?
C2 Th1 C17 141.9(2) . . ?
C3 Th1 C17 112.8(2) . . ?
C6 Th1 C17 141.0(2) . . ?
C18 Th1 C17 29.34(19) . . ?
C19 Th1 C17 48.8(2) . . ?
C15 Th1 Al1 136.50(16) . . ?
C4 Th1 Al1 137.70(17) . . ?
C5 Th1 Al1 139.79(18) . . ?
C16 Th1 Al1 136.93(16) . . ?
C2 Th1 Al1 94.93(17) . . ?
C3 Th1 Al1 108.38(17) . . ?
C6 Th1 Al1 110.84(18) . . ?
C18 Th1 Al1 92.87(16) . . ?
C19 Th1 Al1 107.67(15) . . ?
C17 Th1 Al1 107.75(16) . . ?
C15 Th1 H2A 79.0(15) . . ?
C4 Th1 H2A 109.2(14) . . ?
C5 Th1 H2A 79.9(14) . . ?
C16 Th1 H2A 108.9(16) . . ?
C2 Th1 H2A 91.8(14) . . ?
C3 Th1 H2A 117.4(14) . . ?
C6 Th1 H2A 68.9(14) . . ?
C18 Th1 H2A 93.6(15) . . ?
C19 Th1 H2A 69.6(15) . . ?
C17 Th1 H2A 118.4(15) . . ?
Al1 Th1 H2A 88.3(15) . . ?
C15 Th1 H1B 100.8(16) . . ?
C4 Th1 H1B 172.9(15) . . ?
C5 Th1 H1B 154.8(15) . . ?
C16 Th1 H1B 109.4(16) . . ?
C2 Th1 H1B 127.7(16) . . ?
C3 Th1 H1B 143.9(16) . . ?
C6 Th1 H1B 131.8(15) . . ?
C18 Th1 H1B 61.2(16) . . ?
C19 Th1 H1B 71.9(16) . . ?
C17 Th1 H1B 84.7(15) . . ?
Al1 Th1 H1B 35.8(16) . . ?
H2A Th1 H1B 75(2) . . ?
C15 Th1 H1C 140.9(16) . . ?
C4 Th1 H1C 115.2(16) . . ?
C5 Th1 H1C 135.1(16) . . ?
C16 Th1 H1C 120.6(16) . . ?
C2 Th1 H1C 89.1(16) . . ?
C3 Th1 H1C 88.4(16) . . ?
C6 Th1 H1C 115.6(16) . . ?
C18 Th1 H1C 94.8(16) . . ?
C19 Th1 H1C 120.6(16) . . ?
C17 Th1 H1C 94.5(16) . . ?
Al1 Th1 H1C 31.6(16) . . ?
H2A Th1 H1C 120(2) . . ?
H1B Th1 H1C 58(2) . . ?
C15 Th1 H1A 147.9(12) . . ?
C4 Th1 H1A 115.4(12) . . ?
C5 Th1 H1A 107.0(12) . . ?
C16 Th1 H1A 169.7(12) . . ?
C2 Th1 H1A 67.4(12) . . ?
C3 Th1 H1A 90.4(12) . . ?
C6 Th1 H1A 77.7(12) . . ?
C18 Th1 H1A 121.6(12) . . ?
C19 Th1 H1A 124.0(12) . . ?
C17 Th1 H1A 141.2(12) . . ?
Al1 Th1 H1A 33.5(12) . . ?
H2A Th1 H1A 71.3(19) . . ?
H1B Th1 H1A 60.4(19) . . ?
H1C Th1 H1A 53.8(19) . . ?

_refine_diff_density_max         2.533
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.153


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexamethyldisiloxane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1822998'
_audit_update_record             
;
2018-02-08 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_shelx               
;
PROBLEM: Short Intra XH3 .. XHn     H7C    ..  H7C     ..       1.49 Ang.  
RESPONSE: Whole molecule disorder leads to close contacts between idealized H-atoms. A crystal of higher quality not displaying this disorder was unfortunately unavailable. 
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Another result of whole molecule disorder. The C atoms lying on the glide plane have much larger ADPs as is characteristic of these scenarios. Restraints stronger than those applied seemed inappropriate. 
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C9 Check 
RESPONSE: C9 is an alpha-carbon of a t-butyl group lying on the glide plane. C-atoms bound to C9 have large ADPs relative to those of C9 as a result. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Cp"2Th(III)Alanate
_chemical_name_common            Cp"2Th(III)Alanate
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H72 Al Si3 Th'
_chemical_formula_sum            'C36 H72 Al Si3 Th'
_chemical_formula_weight         848.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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'

_cell_length_a                   12.933(8)
_cell_length_b                   12.816(8)
_cell_length_c                   13.179(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.460(4)
_cell_angle_gamma                90
_cell_volume                     2178(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22006
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.19

_exptl_crystal_description       tablet
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.912
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            22006
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         30.199
_diffrn_reflns_theta_full        27.710
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5198
_reflns_number_gt                4788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+2.5152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5198
_refine_ls_number_parameters     387
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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 . ?

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
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 . . ?

_refine_diff_density_max         1.431
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.094


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexamethyldisiloxane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
