# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1-Th
_database_code_depnum_ccdc_archive 'CCDC 2019267'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_manchester_internal_diff_code   adpm83
_manchester_internal_coll_client AF
_manchester_internal_coll_user   AF
_manchester_internal_coll_date   09/10/2014
_manchester_internal_process_date 09/10/2014
_manchester_internal_process_user AF
_manchester_internal_solution_date 09/10/2014
_manchester_internal_solution_user AF
_manchester_internal_refinement_date 09/10/2014
_manchester_internal_refinement_user AF
_manchester_internal_validation_date 07/11/2019
_manchester_internal_validation_user AW
_manchester_internal_archive_date 07/11/2019
_manchester_internal_archive_user AW
_refine_special_details          
;
# SQUEEZE RESULTS (Version = 220119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000 -0.020       159        38 ' hexane'
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.020 159 38 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C24 H39 Cl1 Si3 Th1)'
_chemical_formula_sum            'C27 H46 Cl Si3 Th'
_chemical_formula_weight         722.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H39ClSi3Th
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'
Cl Cl 0.1484 0.1585 '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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.6676(5)
_cell_length_b                   15.6676(5)
_cell_length_c                   6.8826(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1463.15(10)
_cell_formula_units_Z            1.99998
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7760
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.288
_exptl_absorpt_coefficient_mu    5.324
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             714
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 19 1 0.0941
-1 -19 -1 0.0941
4 4 9 0.0814
-4 4 -10 0.1950
0 -18 3 0.1008
-10 11 8 0.0976
-13 22 0 0.0990
13 -22 -2 0.0923
11 -14 -7 0.1214
-22 13 0 0.1167
22 -13 0 0.1167
13 0 -7 0.1298
15 -15 6 0.1157
3 -11 8 0.1164
-15 2 6 0.1270
-16 -5 -1 0.1110
16 5 1 0.1076
7 12 -5 0.1328
-5 19 5 0.0803

_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.188
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0005 18.9610 1.0042 0.2192 0.9042 -0.4265
-1.0005 -18.9610 -1.0042 -0.2192 -0.9042 0.4265
4.0017 3.9856 8.9884 0.1899 0.7281 0.6502
-4.0019 3.9990 -9.9846 -0.1114 -0.4313 -0.9508
0.0011 -17.9657 2.9904 -0.1801 -0.6273 0.7419
-9.9834 10.9761 7.9902 -0.4279 0.7538 0.4793
-12.9847 21.9596 0.0048 -0.4354 0.7543 -0.4908
12.9834 -21.9584 -2.0018 0.4450 -0.8626 0.3161
10.9828 -13.9710 -6.9924 0.4445 -0.8150 -0.3193
-21.9753 12.9802 0.0011 -0.9599 0.2132 -0.1846
21.9753 -12.9802 -0.0011 0.9599 -0.2132 0.1846
12.9813 0.0004 -6.9881 0.6715 -0.1682 -0.7072
14.9868 -14.9777 5.9886 0.5692 -0.0895 0.8136
3.0014 -10.9835 7.9854 0.0075 -0.0005 0.9700
-14.9796 1.9968 5.9899 -0.7464 0.1693 0.5812
-15.9834 -4.9848 -1.0019 -0.8263 -0.5334 0.1637
15.9834 4.9848 1.0019 0.8263 0.5334 -0.1637
6.9897 11.9769 -4.9883 0.4780 0.3693 -0.8082
-4.9904 18.9604 4.9975 -0.0945 1.0235 -0.0329

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.304
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -37.00   1.00    1.00    --  -21.36-178.00  30.00   56
  2  ω    -16.00  49.00   1.00    1.00    --  -21.36  42.00  -9.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0491262000
_diffrn_orient_matrix_UB_12      0.0092226000
_diffrn_orient_matrix_UB_13      -0.0048356000
_diffrn_orient_matrix_UB_21      0.0162639000
_diffrn_orient_matrix_UB_22      0.0439529000
_diffrn_orient_matrix_UB_23      0.0542781000
_diffrn_orient_matrix_UB_31      -0.0073859000
_diffrn_orient_matrix_UB_32      -0.0267360000
_diffrn_orient_matrix_UB_33      0.0874798000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2264
_reflns_number_total             2499
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0507
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.333333 0.666667 0.57247(3) 0.01184(6) Uani 1 3 d S T P . .
Cl1 Cl 0.333333 0.666667 0.96196(19) 0.0217(3) Uani 1 3 d S T P . .
Si1 Si 0.12889(7) 0.37203(8) 0.75589(13) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.2416(2) 0.4584(2) 0.6112(4) 0.0145(7) Uani 1 1 d . . . . .
C2 C 0.3401(2) 0.4952(2) 0.6707(4) 0.0153(7) Uani 1 1 d . . . . .
H2 H 0.360222 0.492602 0.799817 0.018 Uiso 1 1 calc R . . . .
C3 C 0.4041(3) 0.5359(3) 0.5121(4) 0.0187(7) Uani 1 1 d . . . . .
H3 H 0.473771 0.565215 0.514525 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3453(3) 0.5254(3) 0.3472(5) 0.0200(8) Uani 1 1 d . . . . .
H4 H 0.368668 0.546804 0.219030 0.024 Uiso 1 1 calc R . . . .
C5 C 0.2468(3) 0.4777(2) 0.4070(4) 0.0175(7) Uani 1 1 d . . . . .
H5 H 0.191820 0.460843 0.324899 0.021 Uiso 1 1 calc R . . . .
C6 C 0.0775(3) 0.4332(3) 0.9143(5) 0.0253(9) Uani 1 1 d . . . . .
H6A H 0.041118 0.455924 0.833959 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.131629 0.489678 0.980726 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.032972 0.385967 1.010915 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.0324(3) 0.2871(3) 0.5806(5) 0.0292(9) Uani 1 1 d . . . . .
H7A H 0.058447 0.253042 0.502266 0.044 Uiso 1 1 calc GR . . . .
H7B H 0.013846 0.325250 0.495247 0.044 Uiso 1 1 calc GR . . . .
H7C H -0.025735 0.238507 0.652560 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.1662(3) 0.3007(3) 0.9191(5) 0.0329(10) Uani 1 1 d . . . . .
H8A H 0.108615 0.251572 0.991308 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.216513 0.345891 1.010623 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.193171 0.267475 0.840734 0.049 Uiso 1 1 calc GR . . . .


_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 Cl1 2.6807(13) . ?
Th1 C2 2.824(3) 3_565 ?
Th1 C2 2.824(3) 2_665 ?
Th1 C3 2.805(3) 2_665 ?
Th1 C3 2.805(3) . ?
Th1 C3 2.805(3) 3_565 ?
Th1 C4 2.785(3) . ?
Th1 C4 2.785(3) 2_665 ?
Th1 C4 2.785(3) 3_565 ?
Th1 C5 2.808(3) . ?
Th1 C5 2.808(3) 2_665 ?
Th1 C5 2.808(3) 3_565 ?
Si1 C1 1.885(3) . ?
Si1 C6 1.878(4) . ?
Si1 C7 1.871(4) . ?
Si1 C8 1.872(4) . ?
C1 C2 1.412(4) . ?
C1 C5 1.431(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
Cl1 Th1 C2 76.14(6) . 2_665 ?
Cl1 Th1 C2 76.14(6) . 3_565 ?
Cl1 Th1 C3 98.52(6) . 3_565 ?
Cl1 Th1 C3 98.52(6) . 2_665 ?
Cl1 Th1 C3 98.52(6) . . ?
Cl1 Th1 C4 123.83(7) . . ?
Cl1 Th1 C4 123.83(7) . 2_665 ?
Cl1 Th1 C4 123.83(7) . 3_565 ?
Cl1 Th1 C5 113.92(6) . . ?
Cl1 Th1 C5 113.93(6) . 2_665 ?
Cl1 Th1 C5 113.93(6) . 3_565 ?
C2 Th1 C2 114.46(5) 3_565 2_665 ?
C3 Th1 C2 28.83(9) 3_565 3_565 ?
C3 Th1 C2 103.30(10) . 2_665 ?
C3 Th1 C2 138.81(10) 3_565 2_665 ?
C3 Th1 C2 138.81(10) . 3_565 ?
C3 Th1 C2 103.30(10) 2_665 3_565 ?
C3 Th1 C2 28.83(9) 2_665 2_665 ?
C3 Th1 C3 117.84(3) 3_565 . ?
C3 Th1 C3 117.84(3) 2_665 . ?
C3 Th1 C3 117.84(3) 3_565 2_665 ?
C3 Th1 C5 145.33(9) 2_665 . ?
C3 Th1 C5 145.32(9) . 3_565 ?
C3 Th1 C5 70.63(10) 2_665 3_565 ?
C3 Th1 C5 47.85(10) 3_565 3_565 ?
C3 Th1 C5 145.32(9) 3_565 2_665 ?
C3 Th1 C5 47.86(10) . . ?
C3 Th1 C5 70.63(10) 3_565 . ?
C3 Th1 C5 47.86(10) 2_665 2_665 ?
C3 Th1 C5 70.63(10) . 2_665 ?
C4 Th1 C2 124.18(10) . 3_565 ?
C4 Th1 C2 47.72(9) 3_565 3_565 ?
C4 Th1 C2 120.72(10) 2_665 3_565 ?
C4 Th1 C2 124.18(10) 3_565 2_665 ?
C4 Th1 C2 47.72(9) 2_665 2_665 ?
C4 Th1 C2 120.72(10) . 2_665 ?
C4 Th1 C3 96.50(10) 2_665 . ?
C4 Th1 C3 96.50(10) 3_565 2_665 ?
C4 Th1 C3 29.38(9) . . ?
C4 Th1 C3 29.38(9) 2_665 2_665 ?
C4 Th1 C3 120.71(10) . 2_665 ?
C4 Th1 C3 120.71(10) 2_665 3_565 ?
C4 Th1 C3 29.38(9) 3_565 3_565 ?
C4 Th1 C3 96.50(10) . 3_565 ?
C4 Th1 C3 120.71(10) 3_565 . ?
C4 Th1 C4 92.01(10) 3_565 . ?
C4 Th1 C4 92.01(10) 2_665 . ?
C4 Th1 C4 92.01(10) 3_565 2_665 ?
C4 Th1 C5 28.98(10) 2_665 2_665 ?
C4 Th1 C5 116.11(9) 2_665 . ?
C4 Th1 C5 116.11(9) 3_565 2_665 ?
C4 Th1 C5 28.98(10) . . ?
C4 Th1 C5 116.11(9) . 3_565 ?
C4 Th1 C5 28.98(10) 3_565 3_565 ?
C4 Th1 C5 75.96(10) 2_665 3_565 ?
C4 Th1 C5 75.96(10) 3_565 . ?
C4 Th1 C5 75.96(10) . 2_665 ?
C5 Th1 C2 96.31(10) . 3_565 ?
C5 Th1 C2 96.31(10) 3_565 2_665 ?
C5 Th1 C2 149.23(10) 2_665 3_565 ?
C5 Th1 C2 47.33(9) 3_565 3_565 ?
C5 Th1 C2 149.23(10) . 2_665 ?
C5 Th1 C2 47.33(9) 2_665 2_665 ?
C5 Th1 C5 104.67(7) 3_565 2_665 ?
C5 Th1 C5 104.67(7) 3_565 . ?
C5 Th1 C5 104.67(7) . 2_665 ?
C6 Si1 C1 115.28(16) . . ?
C7 Si1 C1 107.70(16) . . ?
C7 Si1 C6 109.70(18) . . ?
C7 Si1 C8 110.19(19) . . ?
C8 Si1 C1 106.57(17) . . ?
C8 Si1 C6 107.33(16) . . ?
Si1 C1 Th1 128.88(15) . . ?
C2 C1 Th1 74.76(19) . . ?
C2 C1 Si1 125.5(2) . . ?
C2 C1 C5 105.3(3) . . ?
C5 C1 Th1 73.90(19) . . ?
C5 C1 Si1 127.2(3) . . ?
Th1 C2 H2 115.8 . . ?
C1 C2 Th1 76.39(19) . . ?
C1 C2 H2 124.9 . . ?
C3 C2 Th1 74.81(19) . . ?
C3 C2 C1 110.3(3) . . ?
C3 C2 H2 124.9 . . ?
Th1 C3 H3 115.1 . . ?
C2 C3 Th1 76.36(19) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.2(3) . . ?
C4 C3 Th1 74.53(19) . . ?
C4 C3 H3 126.4 . . ?
Th1 C4 H4 113.8 . . ?
C3 C4 Th1 76.09(19) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Th1 76.43(19) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 H4 126.1 . . ?
Th1 C5 H5 115.3 . . ?
C1 C5 Th1 76.77(18) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 Th1 74.6(2) . . ?
C4 C5 C1 109.4(3) . . ?
C4 C5 H5 125.3 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 C1 C2 C3 -67.9(2) . . . . ?
Th1 C1 C5 C4 68.2(2) . . . . ?
Th1 C2 C3 C4 -68.7(2) . . . . ?
Th1 C3 C4 C5 -70.5(2) . . . . ?
Th1 C4 C5 C1 -69.6(2) . . . . ?
Si1 C1 C2 Th1 -127.2(2) . . . . ?
Si1 C1 C2 C3 164.9(2) . . . . ?
Si1 C1 C5 Th1 126.9(3) . . . . ?
Si1 C1 C5 C4 -164.9(3) . . . . ?
C1 C2 C3 Th1 68.9(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C1 C5 Th1 -68.7(2) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
C2 C3 C4 Th1 70.0(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 Th1 70.3(2) . . . . ?
C3 C4 C5 C1 0.7(4) . . . . ?
C5 C1 C2 Th1 68.1(2) . . . . ?
C5 C1 C2 C3 0.3(4) . . . . ?
C6 Si1 C1 Th1 -6.4(2) . . . . ?
C6 Si1 C1 C2 92.8(3) . . . . ?
C6 Si1 C1 C5 -105.9(3) . . . . ?
C7 Si1 C1 Th1 116.4(2) . . . . ?
C7 Si1 C1 C2 -144.4(3) . . . . ?
C7 Si1 C1 C5 16.9(4) . . . . ?
C8 Si1 C1 Th1 -125.4(2) . . . . ?
C8 Si1 C1 C2 -26.2(3) . . . . ?
C8 Si1 C1 C5 135.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.087
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_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_2-U
_database_code_depnum_ccdc_archive 'CCDC 2019269'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_manchester_internal_diff_code   ldpm136
_manchester_internal_coll_client BR/PE
_manchester_internal_coll_user   BR/PE
_manchester_internal_coll_date   28/10/2019
_manchester_internal_process_date 28/10/2019
_manchester_internal_process_user BR
_manchester_internal_solution_date 28/10/2019
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 28/10/2019
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 06/11/2019
_manchester_internal_validation_user AW
_manchester_internal_archive_date 06/11/2019
_manchester_internal_archive_user AW
_refine_special_details          
'The lattice pentane is disordered over an inversion centre. The C-C bond distances in the pentane were restrained to be approximately equal as well as 1,3- C-C distances. Enhanced rigid bond restraints were applied to all atoms in the pentane.'
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[U(Cp')3{Si(SiMe3)3}]"
_chemical_formula_moiety         'C33 H66 Si7 U, 0.5(C5 H12)'
_chemical_formula_sum            'C35.50 H72 Si7 U'
_chemical_formula_weight         933.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.78080(10)
_cell_length_b                   13.0503(2)
_cell_length_c                   36.5075(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.1250(10)
_cell_angle_gamma                90
_cell_volume                     4623.92(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31793
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9810
_cell_measurement_theta_min      2.3890
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.352
_exptl_absorpt_coefficient_mu    11.767
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1900
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 -8 0.0241
0 8 8 0.0241
6 1 8 0.0433
-6 -1 -8 0.0433
0 3 22 0.0102
0 -3 -22 0.0102

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 
'Recrystallisation from pentane at -25 oC'
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0051 -7.9966 -8.0196 -0.1549 -0.4394 0.8888
0.0051 7.9966 8.0196 0.1549 0.4394 -0.8888
6.0018 0.9984 7.9975 -0.2857 -0.7285 -0.7107
-6.0018 -0.9984 -7.9975 0.2857 0.7285 0.7107
0.0045 2.9859 22.0140 0.6643 -0.2057 -0.7185
-0.0045 -2.9859 -22.0140 -0.6643 0.2057 0.7185

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            68389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.344
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 134.00   1.00    1.00    --   44.70  60.00  90.00  179
  2  ω    -44.00  -2.00   1.00    1.00    --   44.70  60.00 -30.00   42
  3  ω     73.00  99.00   1.00    1.00    --   44.70  60.00-120.00   26
  4  ω     67.00 133.00   1.00    1.00    --   44.70  50.00 150.00   66
  5  ω     82.00 134.00   1.00    1.00    --   44.70  60.00 -30.00   52
  6  ω    -43.00  27.00   1.00    1.00    --   44.70  50.00 150.00   70
  7  ω     30.00  59.00   1.00    1.00    --   44.70  50.00 150.00   29
  8  ω    -45.00  -4.00   1.00    1.00    --   44.70  60.00 -60.00   41
  9  ω     24.00  50.00   1.00    1.00    --   44.70  60.00 -60.00   26
 10  ω    -45.00  14.00   1.00    1.00    --   44.70  60.00-120.00   59
 11  ω    106.00 139.00   1.00    2.00    --  108.20  50.00 -90.00   33
 12  ω     28.00 145.00   1.00    2.00    --  108.20  50.00 -30.00  117
 13  ω    150.00 178.00   1.00    2.00    --  108.20  50.00 -30.00   28
 14  ω     20.00  60.00   1.00    2.00    --  108.20  50.00  60.00   40
 15  ω     26.00  52.00   1.00    2.00    --  108.20  10.00-120.00   26
 16  ω     51.00  97.00   1.00    2.00    --  108.20  50.00 -90.00   46
 17  ω    133.00 168.00   1.00    2.00    --  108.20  50.00-180.00   35
 18  ω    114.00 175.00   1.00    2.00    --  108.20  50.00 120.00   61
 19  ω     21.00  51.00   1.00    2.00    --  108.20  20.00 -30.00   30
 20  ω     25.00  98.00   1.00    2.00    --  108.20  50.00 120.00   73
 21  ω    138.00 164.00   1.00    2.00    --  108.20  30.00-120.00   26
 22  ω    108.00 197.00   1.00    2.00    --  108.20  50.00-150.00   89
 23  ω    124.00 196.00   1.00    2.00    --  108.20  50.00  90.00   72
 24  ω     60.00  93.00   1.00    2.00    --  108.20  10.00-120.00   33
 25  ω    149.00 175.00   1.00    2.00    --  108.20  10.00-120.00   26
 26  ω     26.00 125.00   1.00    2.00    --  108.20  50.00  30.00   99
 27  ω    162.00 188.00   1.00    2.00    --  108.20  50.00  30.00   26
 28  ω    101.00 198.00   1.00    2.00    --  108.20  10.00 120.00   97
 29  ω     91.00 118.00   1.00    2.00    --  108.20  50.00-120.00   27
 30  ω     30.00  57.00   1.00    2.00    --  108.20  50.00 -60.00   27
 31  ω     28.00 117.00   1.00    2.00    --  108.20  50.00  90.00   89
 32  ω    127.00 193.00   1.00    2.00    --  108.20  50.00 150.00   66
 33  ω     71.00 113.00   1.00    2.00    --  108.20  50.00 150.00   42
 34  ω    145.00 175.00   1.00    2.00    --  108.20  50.00  60.00   30
 35  ω    139.00 170.00   1.00    2.00    --  108.20  50.00 -60.00   31
 36  ω    132.00 171.00   1.00    2.00    --  108.20  50.00-120.00   39
 37  ω     82.00 127.00   1.00    2.00    --  108.20  50.00 -60.00   45
 38  ω     76.00 184.00   1.00    2.00    --  108.20  50.00   0.00  108
 39  ω     92.00 117.00   1.00    2.00    --  108.20  50.00  60.00   25
 40  ω    148.00 194.00   1.00    2.00    --  108.20  50.00 -90.00   46
 41  ω     26.00 189.00   1.00    2.00    --  108.20  40.00   0.00  163
 42  ω    163.00 190.00   1.00    2.00    --  108.20  20.00 -30.00   27
 43  ω     91.00 117.00   1.00    2.00    --  108.20  50.00-180.00   26
 44  ω     41.00  67.00   1.00    2.00    --  108.20  50.00-180.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0880131000
_diffrn_orient_matrix_UB_12      -0.0125662000
_diffrn_orient_matrix_UB_13      0.0318964000
_diffrn_orient_matrix_UB_21      -0.1078926000
_diffrn_orient_matrix_UB_22      0.0745069000
_diffrn_orient_matrix_UB_23      -0.0194287000
_diffrn_orient_matrix_UB_31      -0.0762557000
_diffrn_orient_matrix_UB_32      -0.0907217000
_diffrn_orient_matrix_UB_33      -0.0203176000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8878
_reflns_number_total             9599
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9599
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+5.5689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0640
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1E-C1D \\sim C1D-C1C \\sim C1C-C1B \\sim C1B-C1A
 with sigma of 0.01
 C1E-C1C \\sim C1C-C1A
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C1D, C1A, C1B, C1C, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) H1EC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C1A(H1AA,H1AB,H1AC), C1E(H1EA,H1EB,H1EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.41244(2) 0.37523(2) 0.64471(2) 0.02471(4) Uani 1 1 d . . . . .
Si1 Si 0.29521(8) 0.57449(6) 0.60886(2) 0.02714(16) Uani 1 1 d . . . . .
Si2 Si 0.28149(9) 0.58359(7) 0.54342(2) 0.03516(18) Uani 1 1 d . . . . .
Si3 Si 0.06616(9) 0.61874(7) 0.61787(3) 0.03377(18) Uani 1 1 d . . . . .
Si4 Si 0.41533(9) 0.72918(7) 0.62572(3) 0.03441(18) Uani 1 1 d . . . . .
Si5 Si 0.66004(10) 0.15299(7) 0.59362(3) 0.03499(18) Uani 1 1 d . . . . .
Si6 Si 0.19742(10) 0.12122(7) 0.68493(3) 0.03614(19) Uani 1 1 d . . . . .
Si7 Si 0.69767(10) 0.35044(7) 0.74329(2) 0.03534(19) Uani 1 1 d . . . . .
C1 C 0.2267(4) 0.4605(3) 0.51889(9) 0.0447(8) Uani 1 1 d . . . . .
H1A H 0.292015 0.405956 0.527344 0.067 Uiso 1 1 calc GR . . . .
H1B H 0.225150 0.469902 0.492212 0.067 Uiso 1 1 calc GR . . . .
H1C H 0.134424 0.441486 0.524363 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.4525(4) 0.6181(3) 0.52770(11) 0.0479(9) Uani 1 1 d . . . . .
H2A H 0.489094 0.679833 0.540695 0.072 Uiso 1 1 calc GR . . . .
H2B H 0.439627 0.630998 0.501053 0.072 Uiso 1 1 calc GR . . . .
H2C H 0.517396 0.561349 0.533205 0.072 Uiso 1 1 calc GR . . . .
C3 C 0.1563(5) 0.6818(4) 0.52136(11) 0.0542(10) Uani 1 1 d . . . . .
H3A H 0.063504 0.665994 0.527236 0.081 Uiso 1 1 calc GR . . . .
H3B H 0.156613 0.680583 0.494529 0.081 Uiso 1 1 calc GR . . . .
H3C H 0.183554 0.750052 0.530830 0.081 Uiso 1 1 calc GR . . . .
C4 C -0.0628(3) 0.5388(3) 0.58774(11) 0.0460(8) Uani 1 1 d . . . . .
H4A H -0.035988 0.535042 0.562788 0.069 Uiso 1 1 calc GR . . . .
H4B H -0.154277 0.570196 0.586692 0.069 Uiso 1 1 calc GR . . . .
H4C H -0.065415 0.469609 0.598049 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.0251(4) 0.6007(3) 0.66651(11) 0.0450(8) Uani 1 1 d . . . . .
H5A H 0.038515 0.528666 0.673646 0.067 Uiso 1 1 calc GR . . . .
H5B H -0.070886 0.620224 0.667883 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.086298 0.643835 0.683316 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.0183(4) 0.7566(3) 0.60753(12) 0.0485(9) Uani 1 1 d . . . . .
H6A H 0.078222 0.801500 0.623961 0.073 Uiso 1 1 calc GR . . . .
H6B H -0.077925 0.767847 0.611442 0.073 Uiso 1 1 calc GR . . . .
H6C H 0.029573 0.772013 0.581808 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.3884(4) 0.7747(3) 0.67341(11) 0.0463(8) Uani 1 1 d . . . . .
H7A H 0.289521 0.777732 0.675424 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.428738 0.843108 0.677664 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.433068 0.727022 0.691887 0.069 Uiso 1 1 calc GR . . . .
C8 C 0.6077(4) 0.7203(3) 0.62668(12) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.643529 0.666324 0.643902 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.649733 0.786030 0.634740 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.630072 0.704070 0.601901 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.3661(4) 0.8411(3) 0.59396(12) 0.0481(9) Uani 1 1 d . . . . .
H9A H 0.386417 0.824406 0.569015 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.419013 0.901690 0.603012 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.267462 0.855120 0.593364 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.5386(4) 0.1097(3) 0.55313(11) 0.0508(9) Uani 1 1 d . . . . .
H10A H 0.571054 0.044662 0.543897 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.534301 0.161471 0.533588 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.446658 0.100089 0.560629 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.6651(4) 0.0603(3) 0.63302(11) 0.0485(9) Uani 1 1 d . . . . .
H11A H 0.572336 0.052680 0.640209 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.727593 0.086089 0.654051 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.697921 -0.006423 0.625393 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.8369(4) 0.1617(3) 0.57968(13) 0.0531(9) Uani 1 1 d . . . . .
H12A H 0.867302 0.093457 0.572960 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.900461 0.188496 0.600324 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.835757 0.207774 0.558447 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.6197(3) 0.2848(2) 0.60917(8) 0.0314(6) Uani 1 1 d . . . . .
C14 C 0.6840(3) 0.3303(3) 0.64224(9) 0.0332(6) Uani 1 1 d . . . . .
H14 H 0.727184 0.294013 0.663087 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6738(3) 0.4378(3) 0.63927(9) 0.0345(7) Uani 1 1 d . . . . .
H15 H 0.709534 0.485958 0.657506 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6011(3) 0.4613(3) 0.60451(9) 0.0341(7) Uani 1 1 d . . . . .
H16 H 0.579358 0.528015 0.595084 0.041 Uiso 1 1 calc R . . . .
C17 C 0.5667(3) 0.3683(2) 0.58634(9) 0.0322(7) Uani 1 1 d . . . . .
H17 H 0.516050 0.361847 0.562511 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0897(5) 0.1805(3) 0.71773(12) 0.0561(11) Uani 1 1 d . . . . .
H18A H 0.058757 0.127440 0.733810 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.009401 0.213625 0.703881 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.144147 0.231785 0.732777 0.084 Uiso 1 1 calc GR . . . .
C19 C 0.3589(4) 0.0662(3) 0.71000(12) 0.0488(9) Uani 1 1 d . . . . .
H19A H 0.397455 0.114000 0.729266 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.425962 0.054816 0.692576 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.338027 0.000838 0.721321 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.1005(5) 0.0135(3) 0.65983(14) 0.0601(11) Uani 1 1 d . . . . .
H20A H 0.083314 -0.040198 0.677469 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.155067 -0.014831 0.641442 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.012514 0.038991 0.647440 0.090 Uiso 1 1 calc GR . . . .
C21 C 0.2290(3) 0.2151(2) 0.64821(8) 0.0306(6) Uani 1 1 d . . . . .
C22 C 0.3072(3) 0.1920(3) 0.61886(9) 0.0341(7) Uani 1 1 d . . . . .
H22 H 0.372416 0.138106 0.618949 0.041 Uiso 1 1 calc R . . . .
C23 C 0.2729(3) 0.2614(3) 0.58977(9) 0.0358(7) Uani 1 1 d . . . . .
H23 H 0.310823 0.262451 0.567043 0.043 Uiso 1 1 calc R . . . .
C24 C 0.1731(3) 0.3287(3) 0.60009(9) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.130516 0.382948 0.585503 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1471(3) 0.3019(2) 0.63590(9) 0.0315(6) Uani 1 1 d . . . . .
H25 H 0.084777 0.336181 0.649723 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8534(4) 0.4143(3) 0.72855(11) 0.0447(8) Uani 1 1 d . . . . .
H26A H 0.934280 0.397992 0.746208 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.839349 0.488659 0.727748 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.868006 0.389665 0.703976 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.7113(4) 0.2078(3) 0.74072(12) 0.0468(9) Uani 1 1 d . . . . .
H27A H 0.707695 0.186712 0.714856 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.634628 0.176363 0.751551 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.798777 0.185476 0.754422 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.6893(5) 0.3872(4) 0.79237(12) 0.0674(14) Uani 1 1 d . . . . .
H28A H 0.777349 0.371125 0.807134 0.101 Uiso 1 1 calc GR . . . .
H28B H 0.615195 0.348873 0.801928 0.101 Uiso 1 1 calc GR . . . .
H28C H 0.671101 0.460809 0.793806 0.101 Uiso 1 1 calc GR . . . .
C29 C 0.5320(3) 0.3966(2) 0.71751(9) 0.0320(6) Uani 1 1 d . . . . .
C30 C 0.4042(3) 0.3481(3) 0.71869(9) 0.0336(7) Uani 1 1 d . . . . .
H30 H 0.392364 0.278963 0.725826 0.040 Uiso 1 1 calc R . . . .
C31 C 0.2954(3) 0.4181(3) 0.70758(8) 0.0337(7) Uani 1 1 d . . . . .
H31 H 0.199445 0.404743 0.706382 0.040 Uiso 1 1 calc R . . . .
C32 C 0.3566(3) 0.5108(2) 0.69870(8) 0.0324(6) Uani 1 1 d . . . . .
H32 H 0.309160 0.571632 0.690357 0.039 Uiso 1 1 calc R . . . .
C33 C 0.5005(3) 0.4979(2) 0.70435(8) 0.0311(6) Uani 1 1 d . . . . .
H33 H 0.566360 0.548596 0.700067 0.037 Uiso 1 1 calc R . . . .
C1A C 0.163(3) 1.076(3) 0.5034(9) 0.174(15) Uani 0.5 1 d D U P A -1
H1AA H 0.165032 1.100195 0.528961 0.261 Uiso 0.5 1 calc GR . P A -1
H1AB H 0.190746 1.132243 0.488059 0.261 Uiso 0.5 1 calc GR . P A -1
H1AC H 0.225891 1.018426 0.502603 0.261 Uiso 0.5 1 calc GR . P A -1
C1B C 0.019(3) 1.043(2) 0.4891(8) 0.097(8) Uani 0.5 1 d D U P A -1
H1BA H -0.044033 1.101824 0.490736 0.117 Uiso 0.5 1 calc R . P A -1
H1BB H 0.016340 1.024822 0.462752 0.117 Uiso 0.5 1 calc R . P A -1
C1C C -0.033(2) 0.954(2) 0.5092(5) 0.074(5) Uani 0.5 1 d D U P A -1
H1CA H -0.016455 0.968312 0.535986 0.089 Uiso 0.5 1 calc R . P A -1
H1CB H 0.021631 0.892959 0.504341 0.089 Uiso 0.5 1 calc R . P A -1
C1D C -0.1827(17) 0.9291(15) 0.4993(4) 0.077(4) Uani 0.5 1 d D U P A -1
H1DA H -0.198998 0.911797 0.472713 0.093 Uiso 0.5 1 calc R . P A -1
H1DB H -0.237706 0.990968 0.503179 0.093 Uiso 0.5 1 calc R . P A -1
C1E C -0.2333(15) 0.8423(12) 0.5209(4) 0.109(5) Uani 0.5 1 d D U P A -1
H1EA H -0.174091 0.782373 0.519217 0.163 Uiso 0.5 1 calc GR . P A -1
H1EB H -0.328112 0.825188 0.510811 0.163 Uiso 0.5 1 calc GR . P A -1
H1EC H -0.230916 0.862651 0.546822 0.163 Uiso 0.5 1 calc GR . P A -1


_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
U1 Si1 3.0688(8) . ?
U1 C13 2.800(3) . ?
U1 C14 2.732(3) . ?
U1 C15 2.714(3) . ?
U1 C16 2.738(3) . ?
U1 C17 2.761(3) . ?
U1 C21 2.768(3) . ?
U1 C22 2.725(3) . ?
U1 C23 2.723(3) . ?
U1 C24 2.749(3) . ?
U1 C25 2.747(3) . ?
U1 C29 2.782(3) . ?
U1 C30 2.735(3) . ?
U1 C31 2.747(3) . ?
U1 C32 2.754(3) . ?
U1 C33 2.753(3) . ?
Si1 Si2 2.3793(11) . ?
Si1 Si3 2.3755(11) . ?
Si1 Si4 2.3780(12) . ?
Si2 C1 1.885(4) . ?
Si2 C2 1.888(4) . ?
Si2 C3 1.884(4) . ?
Si3 C4 1.883(4) . ?
Si3 C5 1.883(4) . ?
Si3 C6 1.885(4) . ?
Si4 C7 1.889(4) . ?
Si4 C8 1.881(4) . ?
Si4 C9 1.889(4) . ?
Si5 C10 1.866(4) . ?
Si5 C11 1.876(4) . ?
Si5 C12 1.866(4) . ?
Si5 C13 1.868(3) . ?
Si6 C18 1.859(4) . ?
Si6 C19 1.868(4) . ?
Si6 C20 1.871(4) . ?
Si6 C21 1.870(3) . ?
Si7 C26 1.873(4) . ?
Si7 C27 1.870(4) . ?
Si7 C28 1.866(4) . ?
Si7 C29 1.870(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.421(4) . ?
C13 C17 1.430(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(5) . ?
C17 H17 0.9500 . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.423(4) . ?
C21 C25 1.428(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(5) . ?
C25 H25 0.9500 . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.406(5) . ?
C29 C33 1.427(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.424(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.406(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(4) . ?
C33 H33 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.500(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.494(9) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.498(9) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.500(11) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 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
C13 U1 Si1 114.42(7) . . ?
C14 U1 Si1 118.75(7) . . ?
C14 U1 C13 29.73(9) . . ?
C14 U1 C16 49.28(10) . . ?
C14 U1 C17 48.77(10) . . ?
C14 U1 C21 118.54(10) . . ?
C14 U1 C24 133.86(10) . . ?
C14 U1 C25 146.04(10) . . ?
C14 U1 C29 75.98(10) . . ?
C14 U1 C30 98.77(10) . . ?
C14 U1 C31 125.38(9) . . ?
C14 U1 C32 116.19(10) . . ?
C14 U1 C33 86.60(10) . . ?
C15 U1 Si1 91.10(7) . . ?
C15 U1 C13 49.49(10) . . ?
C15 U1 C14 30.00(10) . . ?
C15 U1 C16 29.96(10) . . ?
C15 U1 C17 48.97(10) . . ?
C15 U1 C21 148.47(10) . . ?
C15 U1 C22 123.89(10) . . ?
C15 U1 C23 120.06(10) . . ?
C15 U1 C24 139.78(10) . . ?
C15 U1 C25 168.77(10) . . ?
C15 U1 C29 75.61(10) . . ?
C15 U1 C30 104.74(10) . . ?
C15 U1 C31 119.59(10) . . ?
C15 U1 C32 97.53(10) . . ?
C15 U1 C33 71.20(10) . . ?
C16 U1 Si1 70.40(7) . . ?
C16 U1 C13 49.44(10) . . ?
C16 U1 C17 29.59(9) . . ?
C16 U1 C21 144.95(9) . . ?
C16 U1 C24 110.73(10) . . ?
C16 U1 C25 140.36(10) . . ?
C16 U1 C29 103.86(10) . . ?
C16 U1 C31 137.98(10) . . ?
C16 U1 C32 109.06(10) . . ?
C16 U1 C33 91.13(10) . . ?
C17 U1 Si1 84.82(7) . . ?
C17 U1 C13 29.79(9) . . ?
C17 U1 C21 115.49(9) . . ?
C17 U1 C29 122.37(10) . . ?
C21 U1 Si1 116.71(7) . . ?
C21 U1 C13 102.33(9) . . ?
C21 U1 C29 103.28(10) . . ?
C22 U1 Si1 119.38(7) . . ?
C22 U1 C13 74.56(9) . . ?
C22 U1 C14 97.32(10) . . ?
C22 U1 C16 115.18(10) . . ?
C22 U1 C17 85.60(9) . . ?
C22 U1 C21 30.02(9) . . ?
C22 U1 C24 48.98(10) . . ?
C22 U1 C25 48.92(9) . . ?
C22 U1 C29 120.98(10) . . ?
C22 U1 C30 99.91(10) . . ?
C22 U1 C31 106.82(10) . . ?
C22 U1 C32 135.38(10) . . ?
C22 U1 C33 148.39(10) . . ?
C23 U1 Si1 91.23(8) . . ?
C23 U1 C13 75.77(10) . . ?
C23 U1 C14 105.02(10) . . ?
C23 U1 C16 97.97(10) . . ?
C23 U1 C17 71.68(10) . . ?
C23 U1 C21 49.72(9) . . ?
C23 U1 C22 29.88(10) . . ?
C23 U1 C24 29.62(10) . . ?
C23 U1 C25 48.99(10) . . ?
C23 U1 C29 150.63(10) . . ?
C23 U1 C30 125.69(10) . . ?
C23 U1 C31 120.26(10) . . ?
C23 U1 C32 138.78(10) . . ?
C23 U1 C33 168.20(10) . . ?
C24 U1 Si1 71.86(7) . . ?
C24 U1 C13 104.15(10) . . ?
C24 U1 C17 92.41(10) . . ?
C24 U1 C21 49.57(9) . . ?
C24 U1 C29 144.55(10) . . ?
C24 U1 C32 109.65(10) . . ?
C24 U1 C33 139.20(10) . . ?
C25 U1 Si1 87.00(7) . . ?
C25 U1 C13 121.77(9) . . ?
C25 U1 C17 119.80(10) . . ?
C25 U1 C21 30.01(9) . . ?
C25 U1 C24 29.66(9) . . ?
C25 U1 C29 115.21(10) . . ?
C25 U1 C32 92.26(10) . . ?
C25 U1 C33 119.57(9) . . ?
C29 U1 Si1 114.40(7) . . ?
C29 U1 C13 104.02(9) . . ?
C30 U1 Si1 118.41(7) . . ?
C30 U1 C13 120.97(9) . . ?
C30 U1 C16 133.38(10) . . ?
C30 U1 C17 147.52(10) . . ?
C30 U1 C21 76.00(10) . . ?
C30 U1 C24 115.44(10) . . ?
C30 U1 C25 85.84(10) . . ?
C30 U1 C29 29.53(10) . . ?
C30 U1 C31 30.11(10) . . ?
C30 U1 C32 48.98(10) . . ?
C30 U1 C33 48.62(10) . . ?
C31 U1 Si1 90.64(7) . . ?
C31 U1 C13 150.93(9) . . ?
C31 U1 C17 167.41(10) . . ?
C31 U1 C21 77.03(10) . . ?
C31 U1 C24 97.33(10) . . ?
C31 U1 C25 71.53(10) . . ?
C31 U1 C29 49.51(9) . . ?
C31 U1 C32 29.61(10) . . ?
C31 U1 C33 48.90(10) . . ?
C32 U1 Si1 70.36(7) . . ?
C32 U1 C13 145.29(9) . . ?
C32 U1 C17 138.54(10) . . ?
C32 U1 C21 105.37(10) . . ?
C32 U1 C29 49.37(9) . . ?
C33 U1 Si1 84.74(7) . . ?
C33 U1 C13 115.99(9) . . ?
C33 U1 C17 118.82(10) . . ?
C33 U1 C21 122.93(9) . . ?
C33 U1 C29 29.87(9) . . ?
C33 U1 C32 29.61(9) . . ?
Si2 Si1 U1 116.23(4) . . ?
Si3 Si1 U1 117.12(4) . . ?
Si3 Si1 Si2 100.96(4) . . ?
Si3 Si1 Si4 101.65(4) . . ?
Si4 Si1 U1 117.55(4) . . ?
Si4 Si1 Si2 100.49(4) . . ?
C1 Si2 Si1 114.32(12) . . ?
C1 Si2 C2 105.62(18) . . ?
C1 Si2 C3 104.23(19) . . ?
C2 Si2 Si1 112.04(13) . . ?
C3 Si2 Si1 114.58(14) . . ?
C3 Si2 C2 105.1(2) . . ?
C4 Si3 Si1 111.07(13) . . ?
C4 Si3 C6 106.24(18) . . ?
C5 Si3 Si1 114.53(12) . . ?
C5 Si3 C4 106.01(18) . . ?
C5 Si3 C6 103.38(19) . . ?
C6 Si3 Si1 114.80(13) . . ?
C7 Si4 Si1 112.64(13) . . ?
C7 Si4 C9 105.57(18) . . ?
C8 Si4 Si1 114.44(12) . . ?
C8 Si4 C7 104.80(19) . . ?
C8 Si4 C9 103.70(19) . . ?
C9 Si4 Si1 114.66(13) . . ?
C10 Si5 C11 111.5(2) . . ?
C10 Si5 C12 108.8(2) . . ?
C10 Si5 C13 112.46(16) . . ?
C12 Si5 C11 108.1(2) . . ?
C12 Si5 C13 105.35(17) . . ?
C13 Si5 C11 110.32(16) . . ?
C18 Si6 C19 110.9(2) . . ?
C18 Si6 C20 109.6(2) . . ?
C18 Si6 C21 110.26(16) . . ?
C19 Si6 C20 107.3(2) . . ?
C19 Si6 C21 113.48(17) . . ?
C21 Si6 C20 105.06(18) . . ?
C27 Si7 C26 111.29(18) . . ?
C27 Si7 C29 111.00(16) . . ?
C28 Si7 C26 107.2(2) . . ?
C28 Si7 C27 108.4(2) . . ?
C28 Si7 C29 105.21(18) . . ?
C29 Si7 C26 113.38(16) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 U1 136.17(15) . . ?
C14 C13 U1 72.51(18) . . ?
C14 C13 Si5 123.7(2) . . ?
C14 C13 C17 105.5(3) . . ?
C17 C13 U1 73.62(17) . . ?
C17 C13 Si5 126.8(2) . . ?
U1 C14 H14 114.7 . . ?
C13 C14 U1 77.76(18) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 U1 74.27(18) . . ?
C15 C14 C13 109.4(3) . . ?
C15 C14 H14 125.3 . . ?
U1 C15 H15 114.6 . . ?
C14 C15 U1 75.73(18) . . ?
C14 C15 H15 126.0 . . ?
C14 C15 C16 108.0(3) . . ?
C16 C15 U1 75.95(18) . . ?
C16 C15 H15 126.0 . . ?
U1 C16 H16 115.8 . . ?
C15 C16 U1 74.09(18) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 U1 76.14(18) . . ?
C17 C16 C15 107.5(3) . . ?
C17 C16 H16 126.2 . . ?
U1 C17 H17 115.9 . . ?
C13 C17 U1 76.59(18) . . ?
C13 C17 H17 125.2 . . ?
C16 C17 U1 74.27(18) . . ?
C16 C17 C13 109.6(3) . . ?
C16 C17 H17 125.2 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 U1 133.91(15) . . ?
C22 C21 U1 73.31(18) . . ?
C22 C21 Si6 123.6(2) . . ?
C22 C21 C25 105.3(3) . . ?
C25 C21 U1 74.20(17) . . ?
C25 C21 Si6 127.5(2) . . ?
U1 C22 H22 115.1 . . ?
C21 C22 U1 76.67(18) . . ?
C21 C22 H22 125.3 . . ?
C23 C22 U1 74.98(18) . . ?
C23 C22 C21 109.5(3) . . ?
C23 C22 H22 125.3 . . ?
U1 C23 H23 114.9 . . ?
C22 C23 U1 75.14(18) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 U1 76.21(18) . . ?
C24 C23 C22 108.1(3) . . ?
C24 C23 H23 126.0 . . ?
U1 C24 H24 116.7 . . ?
C23 C24 U1 74.16(18) . . ?
C23 C24 H24 126.1 . . ?
C23 C24 C25 107.9(3) . . ?
C25 C24 U1 75.12(18) . . ?
C25 C24 H24 126.1 . . ?
U1 C25 H25 115.6 . . ?
C21 C25 U1 75.79(17) . . ?
C21 C25 H25 125.3 . . ?
C24 C25 U1 75.22(18) . . ?
C24 C25 C21 109.3(3) . . ?
C24 C25 H25 125.3 . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si7 C29 U1 133.17(15) . . ?
C30 C29 U1 73.40(18) . . ?
C30 C29 Si7 123.9(2) . . ?
C30 C29 C33 105.8(3) . . ?
C33 C29 U1 73.95(17) . . ?
C33 C29 Si7 127.3(2) . . ?
U1 C30 H30 114.4 . . ?
C29 C30 U1 77.08(19) . . ?
C29 C30 H30 125.1 . . ?
C29 C30 C31 109.8(3) . . ?
C31 C30 U1 75.40(17) . . ?
C31 C30 H30 125.1 . . ?
U1 C31 H31 115.8 . . ?
C30 C31 U1 74.49(18) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 U1 75.47(17) . . ?
C32 C31 C30 107.1(3) . . ?
C32 C31 H31 126.5 . . ?
U1 C32 H32 116.1 . . ?
C31 C32 U1 74.91(17) . . ?
C31 C32 H32 126.0 . . ?
C31 C32 C33 108.0(3) . . ?
C33 C32 U1 75.16(17) . . ?
C33 C32 H32 126.0 . . ?
U1 C33 H33 115.3 . . ?
C29 C33 U1 76.18(17) . . ?
C29 C33 H33 125.3 . . ?
C32 C33 U1 75.23(17) . . ?
C32 C33 C29 109.3(3) . . ?
C32 C33 H33 125.3 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 108.6 . . ?
C1A C1B H1BB 108.6 . . ?
H1BA C1B H1BB 107.6 . . ?
C1C C1B C1A 114.6(10) . . ?
C1C C1B H1BA 108.6 . . ?
C1C C1B H1BB 108.6 . . ?
C1B C1C H1CA 108.3 . . ?
C1B C1C H1CB 108.3 . . ?
C1B C1C C1D 115.8(11) . . ?
H1CA C1C H1CB 107.4 . . ?
C1D C1C H1CA 108.3 . . ?
C1D C1C H1CB 108.3 . . ?
C1C C1D H1DA 108.6 . . ?
C1C C1D H1DB 108.6 . . ?
C1C C1D C1E 114.5(9) . . ?
H1DA C1D H1DB 107.6 . . ?
C1E C1D H1DA 108.6 . . ?
C1E C1D H1DB 108.6 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 C13 C14 C15 -68.3(2) . . . . ?
U1 C13 C17 C16 67.6(2) . . . . ?
U1 C14 C15 C16 -69.8(2) . . . . ?
U1 C15 C16 C17 -69.4(2) . . . . ?
U1 C16 C17 C13 -69.1(2) . . . . ?
U1 C21 C22 C23 -68.5(2) . . . . ?
U1 C21 C25 C24 68.4(2) . . . . ?
U1 C22 C23 C24 -69.8(2) . . . . ?
U1 C23 C24 C25 -68.2(2) . . . . ?
U1 C24 C25 C21 -68.8(2) . . . . ?
U1 C29 C30 C31 -69.1(2) . . . . ?
U1 C29 C33 C32 68.6(2) . . . . ?
U1 C30 C31 C32 -69.1(2) . . . . ?
U1 C31 C32 C33 -68.5(2) . . . . ?
U1 C32 C33 C29 -69.2(2) . . . . ?
Si5 C13 C14 U1 -134.4(2) . . . . ?
Si5 C13 C14 C15 157.4(2) . . . . ?
Si5 C13 C17 U1 136.0(2) . . . . ?
Si5 C13 C17 C16 -156.4(2) . . . . ?
Si6 C21 C22 U1 -132.1(2) . . . . ?
Si6 C21 C22 C23 159.4(2) . . . . ?
Si6 C21 C25 U1 133.7(2) . . . . ?
Si6 C21 C25 C24 -157.8(2) . . . . ?
Si7 C29 C30 U1 -131.3(2) . . . . ?
Si7 C29 C30 C31 159.7(2) . . . . ?
Si7 C29 C33 U1 132.5(3) . . . . ?
Si7 C29 C33 C32 -158.9(2) . . . . ?
C10 Si5 C13 U1 71.1(3) . . . . ?
C10 Si5 C13 C14 171.2(3) . . . . ?
C10 Si5 C13 C17 -34.6(3) . . . . ?
C11 Si5 C13 U1 -54.0(3) . . . . ?
C11 Si5 C13 C14 46.1(3) . . . . ?
C11 Si5 C13 C17 -159.7(3) . . . . ?
C12 Si5 C13 U1 -170.4(2) . . . . ?
C12 Si5 C13 C14 -70.4(3) . . . . ?
C12 Si5 C13 C17 83.8(3) . . . . ?
C13 C14 C15 U1 70.6(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C13 C17 U1 -66.0(2) . . . . ?
C14 C13 C17 C16 1.6(4) . . . . ?
C14 C15 C16 U1 69.6(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 U1 68.0(2) . . . . ?
C15 C16 C17 C13 -1.1(4) . . . . ?
C17 C13 C14 U1 66.8(2) . . . . ?
C17 C13 C14 C15 -1.5(3) . . . . ?
C18 Si6 C21 U1 81.3(3) . . . . ?
C18 Si6 C21 C22 -179.4(3) . . . . ?
C18 Si6 C21 C25 -24.0(4) . . . . ?
C19 Si6 C21 U1 -43.8(3) . . . . ?
C19 Si6 C21 C22 55.4(3) . . . . ?
C19 Si6 C21 C25 -149.1(3) . . . . ?
C20 Si6 C21 U1 -160.7(2) . . . . ?
C20 Si6 C21 C22 -61.4(3) . . . . ?
C20 Si6 C21 C25 94.0(3) . . . . ?
C21 C22 C23 U1 69.6(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C21 C25 U1 -67.3(2) . . . . ?
C22 C21 C25 C24 1.2(3) . . . . ?
C22 C23 C24 U1 69.0(2) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 U1 67.5(2) . . . . ?
C23 C24 C25 C21 -1.3(4) . . . . ?
C25 C21 C22 U1 67.9(2) . . . . ?
C25 C21 C22 C23 -0.6(3) . . . . ?
C26 Si7 C29 U1 68.9(3) . . . . ?
C26 Si7 C29 C30 168.0(3) . . . . ?
C26 Si7 C29 C33 -34.8(3) . . . . ?
C27 Si7 C29 U1 -57.2(3) . . . . ?
C27 Si7 C29 C30 41.9(3) . . . . ?
C27 Si7 C29 C33 -160.9(3) . . . . ?
C28 Si7 C29 U1 -174.3(3) . . . . ?
C28 Si7 C29 C30 -75.2(3) . . . . ?
C28 Si7 C29 C33 82.0(3) . . . . ?
C29 C30 C31 U1 70.2(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C29 C33 U1 -67.0(2) . . . . ?
C30 C29 C33 C32 1.6(3) . . . . ?
C30 C31 C32 U1 68.4(2) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 U1 68.3(2) . . . . ?
C31 C32 C33 C29 -0.9(3) . . . . ?
C33 C29 C30 U1 67.4(2) . . . . ?
C33 C29 C30 C31 -1.6(3) . . . . ?
C1A C1B C1C C1D 171(4) . . . . ?
C1B C1C C1D C1E -177.6(14) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 2s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.233
_oxdiff_exptl_absorpt_empirical_full_min 0.579
_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_2-Th
_database_code_depnum_ccdc_archive 'CCDC 2019268'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_manchester_internal_diff_code   ldpm134
_manchester_internal_coll_client BR/PC
_manchester_internal_coll_user   BR/PC
_manchester_internal_coll_date   22/10/2019
_manchester_internal_process_date 22/10/2019
_manchester_internal_process_user BR
_manchester_internal_solution_date 22/10/2019
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 22/10/2019
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 06/11/2019
_manchester_internal_validation_user AW
_manchester_internal_archive_date 06/11/2019
_manchester_internal_archive_user AW
_refine_special_details          
'The lattice pentane is disordered over an inversion centre. The C-C bond distances in the pentane were restrained to be approximately equal as well as 1,3- C-C distances. Enhanced rigid bond restraints were applied to all atoms in the pentane.'
_audit_creation_date             2019-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[ThCp'3{Si(SiMe3)3}]"
_chemical_formula_moiety         'C33 H66 Si7 Th, 0.5(C5 H12)'
_chemical_formula_sum            'C35.50 H72 Si7 Th'
_chemical_formula_weight         927.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36H72Si7 Th'
_chemical_oxdiff_usercomment     BR
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'
Si Si 0.0817 0.0704 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.7657(3)
_cell_length_b                   13.0764(3)
_cell_length_c                   36.6701(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.145(3)
_cell_angle_gamma                90
_cell_volume                     4646.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2950
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -18 -11 0.0451
0 18 11 0.0451
-14 -1 6 0.1465
14 1 -6 0.1085
0 4 -50 0.0290
0 -4 50 0.0060

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 
'Recrystallisation from pentane at -25 oC'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.035
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0056 -17.9811 -11.0016 0.4779 -0.1638 0.8624
0.0056 17.9811 11.0016 -0.4779 0.1638 -0.8624
-14.0203 -0.9795 6.0071 0.8545 -0.3010 -0.4662
14.0203 0.9795 -6.0071 -0.8545 0.3010 0.4662
0.0269 4.0011 -50.0152 0.3259 0.9440 -0.0033
-0.0269 -4.0011 50.0152 -0.3259 -0.9440 0.0033

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            61544
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.694
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  46.00   0.50    4.00    --    7.50  60.00-150.00  202
  2  ω     70.00  96.00   0.50    4.00    --    7.50  60.00-150.00   52
  3  ω    -81.00 -24.00   0.50    4.00    --    7.50  60.00 120.00  114
  4  ω    -60.00  16.00   0.50    4.00    --    7.50  50.00 -30.00  152
  5  ω     65.00  92.00   0.50    4.00    --    7.50  50.00 -30.00   54
  6  ω    -73.00  80.00   0.50    4.00    --    7.50  10.00 150.00  306
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0629899000
_diffrn_orient_matrix_UB_12      -0.0215009000
_diffrn_orient_matrix_UB_13      -0.0082690000
_diffrn_orient_matrix_UB_21      0.0126838000
_diffrn_orient_matrix_UB_22      0.0196872000
_diffrn_orient_matrix_UB_23      -0.0172929000
_diffrn_orient_matrix_UB_31      0.0349146000
_diffrn_orient_matrix_UB_32      -0.0457855000
_diffrn_orient_matrix_UB_33      -0.0035778000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10366
_reflns_number_total             12200
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         12200
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+5.3603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0621
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1D-C1C \\sim C1E-C1D \\sim C1C-C1B \\sim C1B-C1A
 with sigma of 0.01
 C1E-C1C \\sim C1C-C1A
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) H1EC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C1A(H1AA,H1AB,H1AC), C1E(H1EA,H1EB,H1EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.58822(2) 0.62389(2) 0.35570(2) 0.01665(3) Uani 1 1 d . . . . .
Si1 Si 0.70571(7) 0.42142(5) 0.39212(2) 0.01879(14) Uani 1 1 d . . . . .
Si2 Si 0.93438(8) 0.37765(6) 0.38316(2) 0.02523(16) Uani 1 1 d . . . . .
Si3 Si 0.71782(9) 0.41434(7) 0.45705(2) 0.02696(17) Uani 1 1 d . . . . .
Si4 Si 0.58359(8) 0.26860(6) 0.37501(2) 0.02632(17) Uani 1 1 d . . . . .
Si5 Si 0.80497(8) 0.87884(6) 0.31498(2) 0.02848(17) Uani 1 1 d . . . . .
Si6 Si 0.33850(8) 0.84906(6) 0.40642(2) 0.02643(17) Uani 1 1 d . . . . .
Si7 Si 0.30061(9) 0.64830(6) 0.25637(2) 0.02810(17) Uani 1 1 d . . . . .
C1 C 1.0625(3) 0.4568(3) 0.41352(9) 0.0363(7) Uani 1 1 d . . . . .
H1A H 1.068406 0.525097 0.402840 0.054 Uiso 1 1 calc GR . . . .
H1B H 1.153256 0.423873 0.415598 0.054 Uiso 1 1 calc GR . . . .
H1C H 1.032546 0.462677 0.437975 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.9748(3) 0.3972(3) 0.33470(9) 0.0374(7) Uani 1 1 d . . . . .
H2A H 0.916474 0.352023 0.318019 0.056 Uiso 1 1 calc GR . . . .
H2B H 1.072120 0.381104 0.333445 0.056 Uiso 1 1 calc GR . . . .
H2C H 0.956814 0.468510 0.327447 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.9810(3) 0.2404(2) 0.39331(11) 0.0403(8) Uani 1 1 d . . . . .
H3A H 0.966945 0.224405 0.418682 0.060 Uiso 1 1 calc GR . . . .
H3B H 1.078056 0.229245 0.390120 0.060 Uiso 1 1 calc GR . . . .
H3C H 0.922441 0.195983 0.376421 0.060 Uiso 1 1 calc GR . . . .
C4 C 0.7727(3) 0.5380(3) 0.48072(8) 0.0351(7) Uani 1 1 d . . . . .
H4A H 0.867092 0.554649 0.476258 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.769525 0.530952 0.507209 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.710228 0.592939 0.471033 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.8421(4) 0.3163(3) 0.47933(10) 0.0456(9) Uani 1 1 d . . . . .
H5A H 0.813937 0.248064 0.470184 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.842001 0.318440 0.506038 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.935123 0.331178 0.473368 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.5466(4) 0.3811(3) 0.47241(9) 0.0403(8) Uani 1 1 d . . . . .
H6A H 0.481214 0.437037 0.466023 0.060 Uiso 1 1 calc GR . . . .
H6B H 0.558311 0.370743 0.499083 0.060 Uiso 1 1 calc GR . . . .
H6C H 0.511096 0.318233 0.460126 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.3912(3) 0.2798(2) 0.37411(11) 0.0388(8) Uani 1 1 d . . . . .
H7A H 0.369377 0.297286 0.398729 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.347706 0.214461 0.366397 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.356264 0.333464 0.356748 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.6104(4) 0.2234(2) 0.32767(9) 0.0388(8) Uani 1 1 d . . . . .
H8A H 0.567410 0.271817 0.309317 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.568288 0.155783 0.323218 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.709506 0.218981 0.325844 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.6323(4) 0.1569(2) 0.40654(10) 0.0410(8) Uani 1 1 d . . . . .
H9A H 0.732048 0.145350 0.408321 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.583339 0.095563 0.396669 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.606792 0.171869 0.430998 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.9012(4) 0.9885(3) 0.33853(12) 0.0521(10) Uani 1 1 d . . . . .
H10A H 0.847889 1.017155 0.357034 0.078 Uiso 1 1 calc GR . . . .
H10B H 0.915530 1.041296 0.320403 0.078 Uiso 1 1 calc GR . . . .
H10C H 0.990872 0.964687 0.350501 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.6411(3) 0.9316(2) 0.29056(10) 0.0405(8) Uani 1 1 d . . . . .
H11A H 0.598973 0.881074 0.272855 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.660915 0.994281 0.277555 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.577366 0.947036 0.308453 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.9105(4) 0.8182(3) 0.28224(11) 0.0493(10) Uani 1 1 d . . . . .
H12A H 0.990918 0.784847 0.295914 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.941522 0.870555 0.265991 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.854822 0.767120 0.267504 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.7766(3) 0.7868(2) 0.35227(8) 0.0228(6) Uani 1 1 d . . . . .
C14 C 0.8593(3) 0.7006(2) 0.36440(8) 0.0243(6) Uani 1 1 d . . . . .
H14 H 0.921760 0.666777 0.350559 0.029 Uiso 1 1 calc R . . . .
C15 C 0.8339(3) 0.6735(2) 0.40006(8) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.876091 0.618680 0.414292 0.031 Uiso 1 1 calc R . . . .
C16 C 0.7357(3) 0.7414(2) 0.41095(8) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.699931 0.741127 0.433891 0.031 Uiso 1 1 calc R . . . .
C17 C 0.6996(3) 0.8100(2) 0.38182(8) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.633936 0.863647 0.381814 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4610(4) 0.8908(3) 0.44660(10) 0.0411(8) Uani 1 1 d . . . . .
H18A H 0.466123 0.838319 0.465792 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.428800 0.955218 0.456213 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.552733 0.900887 0.438946 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.1615(4) 0.8452(3) 0.42021(11) 0.0421(8) Uani 1 1 d . . . . .
H19A H 0.096944 0.818722 0.399804 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.133626 0.914339 0.426475 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.160844 0.800440 0.441631 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.3373(4) 0.9399(2) 0.36717(10) 0.0390(8) Uani 1 1 d . . . . .
H20A H 0.429968 0.943594 0.359590 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.309605 1.007861 0.374781 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.271853 0.915894 0.346521 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.3765(3) 0.7166(2) 0.39156(7) 0.0222(5) Uani 1 1 d . . . . .
C22 C 0.4277(3) 0.6339(2) 0.41441(8) 0.0236(5) Uani 1 1 d . . . . .
H22 H 0.478102 0.640718 0.438168 0.028 Uiso 1 1 calc R . . . .
C23 C 0.3929(3) 0.5405(2) 0.39665(8) 0.0255(6) Uani 1 1 d . . . . .
H23 H 0.414558 0.474172 0.406272 0.031 Uiso 1 1 calc R . . . .
C24 C 0.3204(3) 0.5631(2) 0.36214(8) 0.0255(6) Uani 1 1 d . . . . .
H24 H 0.284032 0.514589 0.344199 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3109(3) 0.6701(2) 0.35876(8) 0.0237(6) Uani 1 1 d . . . . .
H25 H 0.267652 0.705885 0.337885 0.028 Uiso 1 1 calc R . . . .
C26 C 0.2881(3) 0.7902(2) 0.25969(10) 0.0391(8) Uani 1 1 d . . . . .
H26A H 0.294478 0.810242 0.285589 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.199582 0.813045 0.246742 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.363722 0.821751 0.248475 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.3054(4) 0.6140(4) 0.20732(10) 0.0611(12) Uani 1 1 d . . . . .
H27A H 0.379488 0.652196 0.197714 0.092 Uiso 1 1 calc GR . . . .
H27B H 0.216785 0.631288 0.193072 0.092 Uiso 1 1 calc GR . . . .
H27C H 0.322434 0.540486 0.205334 0.092 Uiso 1 1 calc GR . . . .
C28 C 0.1466(3) 0.5844(2) 0.27132(10) 0.0372(7) Uani 1 1 d . . . . .
H28A H 0.159710 0.510135 0.271231 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.064468 0.602468 0.254397 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.134607 0.607079 0.296197 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.4665(3) 0.6011(2) 0.28153(7) 0.0235(6) Uani 1 1 d . . . . .
C30 C 0.5965(3) 0.6488(2) 0.27994(8) 0.0257(6) Uani 1 1 d . . . . .
H30 H 0.609868 0.717297 0.272515 0.031 Uiso 1 1 calc R . . . .
C31 C 0.7023(3) 0.5781(2) 0.29116(7) 0.0254(6) Uani 1 1 d . . . . .
H31 H 0.798638 0.590490 0.292355 0.031 Uiso 1 1 calc R . . . .
C32 C 0.6411(3) 0.4867(2) 0.30021(7) 0.0250(6) Uani 1 1 d . . . . .
H32 H 0.688268 0.426007 0.308672 0.030 Uiso 1 1 calc R . . . .
C33 C 0.4974(3) 0.5002(2) 0.29460(7) 0.0239(6) Uani 1 1 d . . . . .
H33 H 0.431072 0.449823 0.298851 0.029 Uiso 1 1 calc R . . . .
C1A C 1.2343(12) 1.1581(10) 0.4796(3) 0.096(4) Uani 0.5 1 d D U P A -1
H1AA H 1.220326 1.139454 0.453490 0.144 Uiso 0.5 1 calc GR . P A -1
H1AB H 1.333263 1.165390 0.487701 0.144 Uiso 0.5 1 calc GR . P A -1
H1AC H 1.187548 1.222992 0.483099 0.144 Uiso 0.5 1 calc GR . P A -1
C1B C 1.175(2) 1.0755(19) 0.5018(7) 0.125(10) Uani 0.5 1 d D U P A -1
H1BA H 1.232284 1.013098 0.500901 0.150 Uiso 0.5 1 calc R . P A -1
H1BB H 1.183134 1.097980 0.527767 0.150 Uiso 0.5 1 calc R . P A -1
C1C C 1.027(2) 1.0482(19) 0.4893(8) 0.080(7) Uani 0.5 1 d D U P A -1
H1CA H 0.968224 1.107996 0.493302 0.096 Uiso 0.5 1 calc R . P A -1
H1CB H 1.016451 1.034211 0.462589 0.096 Uiso 0.5 1 calc R . P A -1
C1D C 0.9748(13) 0.9572(17) 0.5086(6) 0.051(4) Uani 0.5 1 d D U P A -1
H1DA H 0.992542 0.968865 0.535457 0.062 Uiso 0.5 1 calc R . P A -1
H1DB H 1.028571 0.896339 0.502926 0.062 Uiso 0.5 1 calc R . P A -1
C1E C 0.8229(12) 0.9341(13) 0.4986(5) 0.068(5) Uani 0.5 1 d D U P A -1
H1EA H 0.767928 0.990431 0.506738 0.102 Uiso 0.5 1 calc GR . P A -1
H1EB H 0.799771 0.870600 0.510589 0.102 Uiso 0.5 1 calc GR . P A -1
H1EC H 0.802701 0.926399 0.471852 0.102 Uiso 0.5 1 calc GR . P A -1


_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 Si1 3.1190(7) . ?
Th1 C13 2.828(3) . ?
Th1 C14 2.812(3) . ?
Th1 C15 2.802(3) . ?
Th1 C16 2.795(3) . ?
Th1 C17 2.787(3) . ?
Th1 C21 2.855(3) . ?
Th1 C22 2.819(3) . ?
Th1 C23 2.792(3) . ?
Th1 C24 2.772(3) . ?
Th1 C25 2.790(3) . ?
Th1 C29 2.845(3) . ?
Th1 C30 2.808(3) . ?
Th1 C31 2.803(3) . ?
Th1 C32 2.809(3) . ?
Th1 C33 2.816(3) . ?
Si1 Si2 2.3675(10) . ?
Si1 Si3 2.3711(11) . ?
Si1 Si4 2.3713(10) . ?
Si2 C1 1.879(3) . ?
Si2 C2 1.885(3) . ?
Si2 C3 1.877(3) . ?
Si3 C4 1.882(3) . ?
Si3 C5 1.881(3) . ?
Si3 C6 1.880(3) . ?
Si4 C7 1.881(3) . ?
Si4 C8 1.883(3) . ?
Si4 C9 1.886(3) . ?
Si5 C10 1.867(4) . ?
Si5 C11 1.866(3) . ?
Si5 C12 1.855(4) . ?
Si5 C13 1.868(3) . ?
Si6 C18 1.861(3) . ?
Si6 C19 1.861(3) . ?
Si6 C20 1.865(3) . ?
Si6 C21 1.867(3) . ?
Si7 C26 1.864(3) . ?
Si7 C27 1.860(4) . ?
Si7 C28 1.861(3) . ?
Si7 C29 1.867(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
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 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.425(4) . ?
C13 C17 1.427(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.406(4) . ?
C17 H17 0.9500 . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.420(4) . ?
C21 C25 1.426(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(4) . ?
C25 H25 0.9500 . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.422(4) . ?
C29 C33 1.424(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.410(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(4) . ?
C33 H33 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.510(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.509(8) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.505(7) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.513(7) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 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
C13 Th1 Si1 116.86(6) . . ?
C13 Th1 C21 102.30(8) . . ?
C13 Th1 C29 103.47(8) . . ?
C14 Th1 Si1 87.90(6) . . ?
C14 Th1 C13 29.27(8) . . ?
C14 Th1 C21 121.45(8) . . ?
C14 Th1 C22 120.12(8) . . ?
C14 Th1 C29 114.91(8) . . ?
C14 Th1 C33 119.62(8) . . ?
C15 Th1 Si1 72.86(6) . . ?
C15 Th1 C13 48.44(8) . . ?
C15 Th1 C14 29.01(8) . . ?
C15 Th1 C21 104.55(8) . . ?
C15 Th1 C22 93.63(8) . . ?
C15 Th1 C29 143.59(8) . . ?
C15 Th1 C30 114.80(8) . . ?
C15 Th1 C31 97.93(8) . . ?
C15 Th1 C32 110.31(8) . . ?
C15 Th1 C33 139.21(8) . . ?
C16 Th1 Si1 91.57(6) . . ?
C16 Th1 C13 48.61(8) . . ?
C16 Th1 C14 47.84(8) . . ?
C16 Th1 C15 28.99(8) . . ?
C16 Th1 C21 76.71(8) . . ?
C16 Th1 C22 72.92(8) . . ?
C16 Th1 C29 150.07(8) . . ?
C16 Th1 C30 125.28(8) . . ?
C16 Th1 C31 120.42(8) . . ?
C16 Th1 C32 138.74(9) . . ?
C16 Th1 C33 167.26(8) . . ?
C17 Th1 Si1 119.16(6) . . ?
C17 Th1 C13 29.43(8) . . ?
C17 Th1 C14 47.75(8) . . ?
C17 Th1 C15 47.85(9) . . ?
C17 Th1 C16 29.18(8) . . ?
C17 Th1 C21 75.22(8) . . ?
C17 Th1 C22 85.83(8) . . ?
C17 Th1 C23 114.83(8) . . ?
C17 Th1 C25 97.82(8) . . ?
C17 Th1 C29 121.24(8) . . ?
C17 Th1 C30 100.41(8) . . ?
C17 Th1 C31 107.32(8) . . ?
C17 Th1 C32 135.07(8) . . ?
C17 Th1 C33 147.78(8) . . ?
C21 Th1 Si1 114.34(6) . . ?
C22 Th1 Si1 85.55(6) . . ?
C22 Th1 C13 115.19(8) . . ?
C22 Th1 C21 28.98(8) . . ?
C22 Th1 C29 121.94(8) . . ?
C23 Th1 Si1 71.20(6) . . ?
C23 Th1 C13 144.10(8) . . ?
C23 Th1 C14 140.80(9) . . ?
C23 Th1 C15 111.79(8) . . ?
C23 Th1 C16 98.61(8) . . ?
C23 Th1 C21 48.38(8) . . ?
C23 Th1 C22 29.02(8) . . ?
C23 Th1 C29 103.96(9) . . ?
C23 Th1 C30 133.08(9) . . ?
C23 Th1 C31 137.77(9) . . ?
C23 Th1 C32 109.85(8) . . ?
C23 Th1 C33 92.00(9) . . ?
C24 Th1 Si1 91.19(6) . . ?
C24 Th1 C13 147.78(8) . . ?
C24 Th1 C14 167.90(9) . . ?
C24 Th1 C15 139.99(9) . . ?
C24 Th1 C16 120.17(8) . . ?
C24 Th1 C17 123.60(8) . . ?
C24 Th1 C21 48.51(8) . . ?
C24 Th1 C22 47.79(8) . . ?
C24 Th1 C23 29.20(8) . . ?
C24 Th1 C25 29.32(8) . . ?
C24 Th1 C29 76.41(9) . . ?
C24 Th1 C30 105.13(9) . . ?
C24 Th1 C31 119.27(9) . . ?
C24 Th1 C32 97.98(8) . . ?
C24 Th1 C33 72.28(8) . . ?
C25 Th1 Si1 118.29(6) . . ?
C25 Th1 C13 118.58(8) . . ?
C25 Th1 C14 145.36(8) . . ?
C25 Th1 C15 133.76(8) . . ?
C25 Th1 C16 105.47(8) . . ?
C25 Th1 C21 29.24(8) . . ?
C25 Th1 C22 47.53(8) . . ?
C25 Th1 C23 48.07(8) . . ?
C25 Th1 C29 76.64(8) . . ?
C25 Th1 C30 99.32(8) . . ?
C25 Th1 C31 124.74(8) . . ?
C25 Th1 C32 115.74(8) . . ?
C25 Th1 C33 86.86(8) . . ?
C29 Th1 Si1 114.10(6) . . ?
C29 Th1 C21 104.14(8) . . ?
C30 Th1 Si1 117.89(6) . . ?
C30 Th1 C13 76.68(8) . . ?
C30 Th1 C14 85.89(9) . . ?
C30 Th1 C21 121.20(8) . . ?
C30 Th1 C22 146.84(8) . . ?
C30 Th1 C29 29.12(8) . . ?
C30 Th1 C32 47.69(8) . . ?
C30 Th1 C33 47.50(8) . . ?
C31 Th1 Si1 90.94(6) . . ?
C31 Th1 C13 78.13(8) . . ?
C31 Th1 C14 72.81(8) . . ?
C31 Th1 C21 150.04(8) . . ?
C31 Th1 C22 166.36(8) . . ?
C31 Th1 C29 48.18(8) . . ?
C31 Th1 C30 29.10(8) . . ?
C31 Th1 C32 28.78(8) . . ?
C31 Th1 C33 47.50(8) . . ?
C32 Th1 Si1 71.15(6) . . ?
C32 Th1 C13 105.65(8) . . ?
C32 Th1 C14 93.14(8) . . ?
C32 Th1 C21 144.48(8) . . ?
C32 Th1 C22 138.83(8) . . ?
C32 Th1 C29 48.17(8) . . ?
C32 Th1 C33 28.91(8) . . ?
C33 Th1 Si1 85.17(6) . . ?
C33 Th1 C13 122.66(8) . . ?
C33 Th1 C21 115.84(8) . . ?
C33 Th1 C22 118.97(8) . . ?
C33 Th1 C29 29.13(8) . . ?
Si2 Si1 Th1 116.67(3) . . ?
Si2 Si1 Si3 101.53(4) . . ?
Si2 Si1 Si4 102.21(4) . . ?
Si3 Si1 Th1 115.65(3) . . ?
Si3 Si1 Si4 101.16(4) . . ?
Si4 Si1 Th1 117.12(3) . . ?
C1 Si2 Si1 110.76(11) . . ?
C1 Si2 C2 106.39(15) . . ?
C2 Si2 Si1 114.20(11) . . ?
C3 Si2 Si1 114.42(11) . . ?
C3 Si2 C1 106.37(16) . . ?
C3 Si2 C2 104.02(16) . . ?
C4 Si3 Si1 113.92(10) . . ?
C5 Si3 Si1 114.30(12) . . ?
C5 Si3 C4 104.73(16) . . ?
C6 Si3 Si1 112.00(11) . . ?
C6 Si3 C4 105.88(15) . . ?
C6 Si3 C5 105.19(17) . . ?
C7 Si4 Si1 114.05(10) . . ?
C7 Si4 C8 105.17(16) . . ?
C7 Si4 C9 104.25(16) . . ?
C8 Si4 Si1 112.68(11) . . ?
C8 Si4 C9 105.58(16) . . ?
C9 Si4 Si1 114.20(12) . . ?
C10 Si5 C13 105.56(16) . . ?
C11 Si5 C10 106.90(17) . . ?
C11 Si5 C13 113.14(14) . . ?
C12 Si5 C10 109.8(2) . . ?
C12 Si5 C11 111.09(18) . . ?
C12 Si5 C13 110.08(14) . . ?
C18 Si6 C19 108.68(17) . . ?
C18 Si6 C20 111.46(17) . . ?
C18 Si6 C21 111.82(14) . . ?
C19 Si6 C20 108.09(17) . . ?
C19 Si6 C21 106.21(14) . . ?
C20 Si6 C21 110.36(14) . . ?
C26 Si7 C29 110.87(14) . . ?
C27 Si7 C26 108.23(19) . . ?
C27 Si7 C28 107.2(2) . . ?
C27 Si7 C29 105.89(15) . . ?
C28 Si7 C26 111.43(15) . . ?
C28 Si7 C29 112.93(14) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 Th1 132.41(13) . . ?
C14 C13 Th1 74.73(15) . . ?
C14 C13 Si5 127.5(2) . . ?
C14 C13 C17 105.2(2) . . ?
C17 C13 Th1 73.68(15) . . ?
C17 C13 Si5 124.0(2) . . ?
Th1 C14 H14 115.5 . . ?
C13 C14 Th1 76.00(15) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 Th1 75.12(15) . . ?
C15 C14 C13 109.3(3) . . ?
C15 C14 H14 125.3 . . ?
Th1 C15 H15 115.2 . . ?
C14 C15 Th1 75.86(15) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Th1 75.23(16) . . ?
C16 C15 C14 108.1(3) . . ?
C16 C15 H15 125.9 . . ?
Th1 C16 H16 115.3 . . ?
C15 C16 Th1 75.78(15) . . ?
C15 C16 H16 126.2 . . ?
C15 C16 C17 107.7(3) . . ?
C17 C16 Th1 75.06(15) . . ?
C17 C16 H16 126.2 . . ?
Th1 C17 H17 114.2 . . ?
C13 C17 Th1 76.89(15) . . ?
C13 C17 H17 125.2 . . ?
C16 C17 Th1 75.76(15) . . ?
C16 C17 C13 109.6(3) . . ?
C16 C17 H17 125.2 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 Th1 135.24(13) . . ?
C22 C21 Th1 74.11(15) . . ?
C22 C21 Si6 127.0(2) . . ?
C22 C21 C25 105.2(2) . . ?
C25 C21 Th1 72.88(15) . . ?
C25 C21 Si6 123.8(2) . . ?
Th1 C22 H22 115.5 . . ?
C21 C22 Th1 76.91(15) . . ?
C21 C22 H22 125.0 . . ?
C23 C22 Th1 74.42(15) . . ?
C23 C22 C21 109.9(2) . . ?
C23 C22 H22 125.0 . . ?
Th1 C23 H23 114.9 . . ?
C22 C23 Th1 76.56(15) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 Th1 74.61(15) . . ?
C24 C23 C22 107.5(2) . . ?
C24 C23 H23 126.2 . . ?
Th1 C24 H24 114.1 . . ?
C23 C24 Th1 76.19(15) . . ?
C23 C24 H24 126.0 . . ?
C23 C24 C25 108.0(3) . . ?
C25 C24 Th1 76.07(15) . . ?
C25 C24 H24 126.0 . . ?
Th1 C25 H25 114.3 . . ?
C21 C25 Th1 77.88(15) . . ?
C21 C25 H25 125.3 . . ?
C24 C25 Th1 74.61(15) . . ?
C24 C25 C21 109.4(3) . . ?
C24 C25 H25 125.3 . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si7 C29 Th1 132.20(13) . . ?
C30 C29 Th1 74.01(16) . . ?
C30 C29 Si7 124.0(2) . . ?
C30 C29 C33 105.5(2) . . ?
C33 C29 Th1 74.31(15) . . ?
C33 C29 Si7 127.4(2) . . ?
Th1 C30 H30 114.5 . . ?
C29 C30 Th1 76.88(16) . . ?
C29 C30 H30 125.5 . . ?
C31 C30 Th1 75.25(16) . . ?
C31 C30 C29 109.1(3) . . ?
C31 C30 H30 125.5 . . ?
Th1 C31 H31 114.8 . . ?
C30 C31 Th1 75.65(16) . . ?
C30 C31 H31 125.9 . . ?
C32 C31 Th1 75.82(15) . . ?
C32 C31 C30 108.1(3) . . ?
C32 C31 H31 125.9 . . ?
Th1 C32 H32 115.0 . . ?
C31 C32 Th1 75.40(15) . . ?
C31 C32 H32 126.0 . . ?
C31 C32 C33 107.9(2) . . ?
C33 C32 Th1 75.84(15) . . ?
C33 C32 H32 126.0 . . ?
Th1 C33 H33 114.9 . . ?
C29 C33 Th1 76.56(15) . . ?
C29 C33 H33 125.3 . . ?
C32 C33 Th1 75.25(15) . . ?
C32 C33 C29 109.4(3) . . ?
C32 C33 H33 125.3 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 108.5 . . ?
C1A C1B H1BB 108.5 . . ?
H1BA C1B H1BB 107.5 . . ?
C1C C1B C1A 114.9(9) . . ?
C1C C1B H1BA 108.5 . . ?
C1C C1B H1BB 108.5 . . ?
C1B C1C H1CA 108.7 . . ?
C1B C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
C1D C1C C1B 114.3(13) . . ?
C1D C1C H1CA 108.7 . . ?
C1D C1C H1CB 108.7 . . ?
C1C C1D H1DA 108.5 . . ?
C1C C1D H1DB 108.5 . . ?
C1C C1D C1E 114.9(6) . . ?
H1DA C1D H1DB 107.5 . . ?
C1E C1D H1DA 108.5 . . ?
C1E C1D H1DB 108.5 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 C13 C14 C15 -68.41(19) . . . . ?
Th1 C13 C17 C16 69.45(19) . . . . ?
Th1 C14 C15 C16 -68.95(19) . . . . ?
Th1 C15 C16 C17 -68.91(19) . . . . ?
Th1 C16 C17 C13 -70.20(19) . . . . ?
Th1 C21 C22 C23 -67.81(19) . . . . ?
Th1 C21 C25 C24 68.70(19) . . . . ?
Th1 C22 C23 C24 -68.81(19) . . . . ?
Th1 C23 C24 C25 -70.09(19) . . . . ?
Th1 C24 C25 C21 -70.88(19) . . . . ?
Th1 C29 C30 C31 69.08(19) . . . . ?
Th1 C29 C33 C32 -68.81(19) . . . . ?
Th1 C30 C31 C32 69.53(19) . . . . ?
Th1 C31 C32 C33 69.51(19) . . . . ?
Th1 C32 C33 C29 69.68(19) . . . . ?
Si5 C13 C14 Th1 -132.2(2) . . . . ?
Si5 C13 C14 C15 159.4(2) . . . . ?
Si5 C13 C17 Th1 130.6(2) . . . . ?
Si5 C13 C17 C16 -160.0(2) . . . . ?
Si6 C21 C22 Th1 -135.2(2) . . . . ?
Si6 C21 C22 C23 157.0(2) . . . . ?
Si6 C21 C25 Th1 133.5(2) . . . . ?
Si6 C21 C25 C24 -157.8(2) . . . . ?
Si7 C29 C30 Th1 130.5(2) . . . . ?
Si7 C29 C30 C31 -160.4(2) . . . . ?
Si7 C29 C33 Th1 -131.6(2) . . . . ?
Si7 C29 C33 C32 159.6(2) . . . . ?
C10 Si5 C13 Th1 160.46(19) . . . . ?
C10 Si5 C13 C14 -95.0(3) . . . . ?
C10 Si5 C13 C17 61.4(3) . . . . ?
C11 Si5 C13 Th1 43.9(2) . . . . ?
C11 Si5 C13 C14 148.4(3) . . . . ?
C11 Si5 C13 C17 -55.1(3) . . . . ?
C12 Si5 C13 Th1 -81.0(2) . . . . ?
C12 Si5 C13 C14 23.5(3) . . . . ?
C12 Si5 C13 C17 179.9(3) . . . . ?
C13 C14 C15 Th1 68.99(19) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C13 C17 Th1 -68.64(18) . . . . ?
C14 C13 C17 C16 0.8(3) . . . . ?
C14 C15 C16 Th1 69.38(19) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 Th1 69.40(19) . . . . ?
C15 C16 C17 C13 -0.8(3) . . . . ?
C17 C13 C14 Th1 67.89(18) . . . . ?
C17 C13 C14 C15 -0.5(3) . . . . ?
C18 Si6 C21 Th1 -71.6(2) . . . . ?
C18 Si6 C21 C22 34.3(3) . . . . ?
C18 Si6 C21 C25 -171.6(2) . . . . ?
C19 Si6 C21 Th1 169.96(19) . . . . ?
C19 Si6 C21 C22 -84.1(3) . . . . ?
C19 Si6 C21 C25 70.0(3) . . . . ?
C20 Si6 C21 Th1 53.0(2) . . . . ?
C20 Si6 C21 C22 158.9(2) . . . . ?
C20 Si6 C21 C25 -46.9(3) . . . . ?
C21 C22 C23 Th1 69.43(19) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C21 C25 Th1 -67.64(18) . . . . ?
C22 C21 C25 C24 1.1(3) . . . . ?
C22 C23 C24 Th1 70.14(18) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 Th1 70.17(19) . . . . ?
C23 C24 C25 C21 -0.7(3) . . . . ?
C25 C21 C22 Th1 66.78(18) . . . . ?
C25 C21 C22 C23 -1.0(3) . . . . ?
C26 Si7 C29 Th1 56.4(2) . . . . ?
C26 Si7 C29 C30 -43.0(3) . . . . ?
C26 Si7 C29 C33 159.9(3) . . . . ?
C27 Si7 C29 Th1 173.6(2) . . . . ?
C27 Si7 C29 C30 74.2(3) . . . . ?
C27 Si7 C29 C33 -82.9(3) . . . . ?
C28 Si7 C29 Th1 -69.4(2) . . . . ?
C28 Si7 C29 C30 -168.8(2) . . . . ?
C28 Si7 C29 C33 34.0(3) . . . . ?
C29 C30 C31 Th1 -70.2(2) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C29 C33 Th1 67.97(18) . . . . ?
C30 C29 C33 C32 -0.8(3) . . . . ?
C30 C31 C32 Th1 -69.41(19) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 Th1 -69.21(19) . . . . ?
C31 C32 C33 C29 0.5(3) . . . . ?
C33 C29 C30 Th1 -68.19(18) . . . . ?
C33 C29 C30 C31 0.9(3) . . . . ?
C1A C1B C1C C1D 172.8(17) . . . . ?
C1B C1C C1D C1E 175(3) . . . . ?

_audit_author_email              
;
benjamin.reant@postgrad.manchester.ac.uk, david.mills@manchester.ac.uk    
;
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 4s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_type   custom
_olex2_exptl_crystal_mounting_method 'Mounted from fomblin oil'
_olex2_submission_original_sample_id BR3.231
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.908
_oxdiff_exptl_absorpt_empirical_full_min 0.613
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
