# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2108832'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H56 N4 Si6 U'
_chemical_formula_weight         735.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   18.4115(8)
_cell_length_b                   18.4115(8)
_cell_length_c                   16.9393(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4972.8(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3570
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    5.125
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11002
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         26.781
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1193
_reflns_number_gt                1021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+700.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1193
_refine_ls_number_parameters     103
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2210
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.455
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.8656(12) 0.6246(11) 0.2738(15) 0.020(2) Uani 0.5 1 d D . P A 1
H41 H 0.853(3) 0.670(4) 0.286(9) 0.100 Uiso 0.5 1 d D U P B 1
H42 H 0.889(6) 0.614(3) 0.323(5) 0.100 Uiso 0.5 1 d D U P C 1
H43 H 0.913(4) 0.648(6) 0.235(4) 0.100 Uiso 0.5 1 d D U P D 1
C2 C 0.7599(14) 0.5427(16) 0.2601(14) 0.020(2) Uani 0.5 1 d D . P A 2
H21 H 0.705(3) 0.490(2) 0.252(7) 0.100 Uiso 0.5 1 d D U P E 2
H22 H 0.749(6) 0.577(7) 0.299(4) 0.100 Uiso 0.5 1 d D U P F 2
H23 H 0.774(4) 0.574(7) 0.209(4) 0.100 Uiso 0.5 1 d D U P G 2
C1 C 0.9296(12) 0.6204(12) 0.3428(14) 0.020(2) Uani 0.5 1 d D . P A 2
H11 H 0.906(3) 0.642(5) 0.384(6) 0.100 Uiso 0.5 1 d D U P H 2
H12 H 0.960(6) 0.667(3) 0.304(3) 0.100 Uiso 0.5 1 d D U P I 2
H13 H 0.973(5) 0.612(3) 0.369(7) 0.100 Uiso 0.5 1 d D U P J 2
U001 U 0.6667 0.3333 0.3333 0.0127(4) Uani 1 6 d S T P A .
Si2 Si 0.7706(5) 0.5269(5) 0.2360(4) 0.0129(10) Uani 0.5 1 d D . P . .
Si1 Si 0.8450(4) 0.5214(5) 0.2947(4) 0.0129(10) Uani 0.5 1 d D . P . .
N2 N 0.8007(14) 0.4328(14) 0.3573(13) 0.011(4) Uani 0.5 1 d . . P A .
N1 N 0.6667 0.3333 0.461(2) 0.011(4) Uani 0.5 3 d S T P . .
H1A H 0.6786 0.3794 0.4869 0.013 Uiso 0.1667 1 calc R U P A .
H1B H 0.6548 0.2873 0.4869 0.013 Uiso 0.1667 1 calc R U P . .
C3 C 0.8927(13) 0.5015(16) 0.2042(11) 0.020(2) Uani 0.5 1 d D . P A .
C6 C 0.8101(14) 0.4615(14) 0.1862(13) 0.020(2) Uani 0.5 1 d D . P A .
C5 C 0.7228(16) 0.5613(13) 0.1561(12) 0.020(2) Uani 0.5 1 d D . P A .
H31 H 0.849(2) 0.462(6) 0.166(4) 0.100 Uiso 0.5 1 d D U P . .
H32 H 0.929(6) 0.554(3) 0.174(4) 0.100 Uiso 0.5 1 d D U P . .
H33 H 0.928(6) 0.476(7) 0.218(2) 0.100 Uiso 0.5 1 d D U P . .
H61 H 0.765(3) 0.413(4) 0.157(6) 0.100 Uiso 0.5 1 d D U P . .
H63 H 0.834(7) 0.438(6) 0.225(2) 0.100 Uiso 0.5 1 d D U P . .
H62 H 0.855(5) 0.494(3) 0.147(5) 0.100 Uiso 0.5 1 d D U P . .
H51 H 0.686(6) 0.514(3) 0.120(4) 0.100 Uiso 0.5 1 d D U P . .
H52 H 0.766(3) 0.607(5) 0.122(4) 0.100 Uiso 0.5 1 d D U P . .
H53 H 0.687(6) 0.583(7) 0.178(2) 0.100 Uiso 0.5 1 d D U P . .


_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
C4 Si2 1.887(14) . ?
C4 H41 0.998(13) . ?
C4 H42 0.999(13) . ?
C4 H43 0.998(13) . ?
C2 Si2 0.59(2) . ?
C2 N2 1.51(3) 33_545 ?
C2 Si1 1.889(14) . ?
C2 C5 1.98(2) . ?
C2 H21 0.998(13) . ?
C2 H22 0.998(13) . ?
C2 H23 0.998(13) . ?
C1 Si1 1.891(14) . ?
C1 H11 0.998(9) . ?
C1 H12 0.997(13) . ?
C1 H13 0.997(13) . ?
U001 N1 2.16(4) . ?
U001 N1 2.16(4) 31_655 ?
U001 N2 2.26(2) 33_545 ?
U001 N2 2.26(2) . ?
U001 N2 2.26(2) 31_655 ?
U001 N2 2.26(2) 3_665 ?
U001 N2 2.26(2) 2_655 ?
U001 N2 2.26(2) 32 ?
U001 Si1 3.439(7) 33_545 ?
U001 Si1 3.439(8) . ?
U001 Si1 3.439(7) 3_665 ?
U001 Si1 3.439(7) 31_655 ?
Si2 N2 1.72(2) 33_545 ?
Si2 C5 1.888(14) . ?
Si2 C6 1.888(14) . ?
Si2 H21 1.08(7) . ?
Si2 H22 1.58(2) . ?
Si2 H23 0.95(6) . ?
Si1 N2 1.77(2) . ?
Si1 C3 1.891(14) . ?
Si1 C6 2.07(2) . ?
Si1 N2 2.33(2) 33_545 ?
Si1 H42 1.56(7) . ?
Si1 H63 1.87(5) . ?
N2 C2 1.51(3) 32 ?
N2 Si2 1.72(2) 32 ?
N2 Si1 2.33(2) 32 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C3 H31 0.998(13) . ?
C3 H32 0.997(13) . ?
C3 H33 0.997(13) . ?
C3 H63 1.18(12) . ?
C3 H62 1.16(12) . ?
C6 H31 0.79(4) . ?
C6 H61 0.998(13) . ?
C6 H63 0.998(13) . ?
C6 H62 0.998(13) . ?
C5 H23 1.24(7) . ?
C5 H51 0.998(13) . ?
C5 H52 0.998(13) . ?
C5 H53 0.998(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 C4 H41 112.3(19) . . ?
Si2 C4 H42 112.3(19) . . ?
H41 C4 H42 107(2) . . ?
Si2 C4 H43 112.3(19) . . ?
H41 C4 H43 107(2) . . ?
H42 C4 H43 106(2) . . ?
Si2 C2 N2 101(3) . 33_545 ?
Si2 C2 Si1 66.1(17) . . ?
N2 C2 Si1 85.7(13) 33_545 . ?
Si2 C2 C5 72(2) . . ?
N2 C2 C5 119.9(16) 33_545 . ?
Si1 C2 C5 134.8(15) . . ?
Si2 C2 H21 81(7) . . ?
N2 C2 H21 44(6) 33_545 . ?
Si1 C2 H21 112.2(18) . . ?
C5 C2 H21 77(6) . . ?
Si2 C2 H22 172(8) . . ?
N2 C2 H22 86(7) 33_545 . ?
Si1 C2 H22 112.2(18) . . ?
C5 C2 H22 106(4) . . ?
H21 C2 H22 107(2) . . ?
Si2 C2 H23 68(6) . . ?
N2 C2 H23 150(6) 33_545 . ?
Si1 C2 H23 112.2(18) . . ?
C5 C2 H23 31(5) . . ?
H21 C2 H23 107(2) . . ?
H22 C2 H23 107(2) . . ?
Si1 C1 H11 112.1(19) . . ?
Si1 C1 H12 112.1(17) . . ?
H11 C1 H12 106.7(17) . . ?
Si1 C1 H13 112.1(17) . . ?
H11 C1 H13 107(2) . . ?
H12 C1 H13 107(2) . . ?
N1 U001 N1 180.0 . 31_655 ?
N1 U001 N2 100.4(6) . 33_545 ?
N1 U001 N2 79.6(6) 31_655 33_545 ?
N1 U001 N2 79.6(6) . . ?
N1 U001 N2 100.4(6) 31_655 . ?
N2 U001 N2 63.2(3) 33_545 . ?
N1 U001 N2 100.4(6) . 31_655 ?
N1 U001 N2 79.6(6) 31_655 31_655 ?
N2 U001 N2 116.8(3) 33_545 31_655 ?
N2 U001 N2 180.0 . 31_655 ?
N1 U001 N2 79.6(6) . 3_665 ?
N1 U001 N2 100.4(6) 31_655 3_665 ?
N2 U001 N2 180.0 33_545 3_665 ?
N2 U001 N2 116.8(3) . 3_665 ?
N2 U001 N2 63.2(3) 31_655 3_665 ?
N1 U001 N2 79.6(6) . 2_655 ?
N1 U001 N2 100.4(6) 31_655 2_655 ?
N2 U001 N2 63.2(3) 33_545 2_655 ?
N2 U001 N2 116.8(3) . 2_655 ?
N2 U001 N2 63.2(3) 31_655 2_655 ?
N2 U001 N2 116.8(3) 3_665 2_655 ?
N1 U001 N2 100.4(6) . 32 ?
N1 U001 N2 79.6(6) 31_655 32 ?
N2 U001 N2 116.8(3) 33_545 32 ?
N2 U001 N2 63.2(3) . 32 ?
N2 U001 N2 116.8(3) 31_655 32 ?
N2 U001 N2 63.2(3) 3_665 32 ?
N2 U001 N2 180.0(10) 2_655 32 ?
N1 U001 Si1 79.02(12) . 33_545 ?
N1 U001 Si1 100.98(12) 31_655 33_545 ?
N2 U001 Si1 27.2(6) 33_545 33_545 ?
N2 U001 Si1 75.4(6) . 33_545 ?
N2 U001 Si1 104.6(6) 31_655 33_545 ?
N2 U001 Si1 152.8(6) 3_665 33_545 ?
N2 U001 Si1 42.2(6) 2_655 33_545 ?
N2 U001 Si1 137.8(6) 32 33_545 ?
N1 U001 Si1 100.98(12) . . ?
N1 U001 Si1 79.02(12) 31_655 . ?
N2 U001 Si1 42.2(6) 33_545 . ?
N2 U001 Si1 27.2(6) . . ?
N2 U001 Si1 152.8(6) 31_655 . ?
N2 U001 Si1 137.8(6) 3_665 . ?
N2 U001 Si1 104.6(6) 2_655 . ?
N2 U001 Si1 75.4(6) 32 . ?
Si1 U001 Si1 63.54(8) 33_545 . ?
N1 U001 Si1 100.98(12) . 3_665 ?
N1 U001 Si1 79.02(12) 31_655 3_665 ?
N2 U001 Si1 152.8(6) 33_545 3_665 ?
N2 U001 Si1 104.6(6) . 3_665 ?
N2 U001 Si1 75.4(6) 31_655 3_665 ?
N2 U001 Si1 27.2(6) 3_665 3_665 ?
N2 U001 Si1 137.8(6) 2_655 3_665 ?
N2 U001 Si1 42.2(6) 32 3_665 ?
Si1 U001 Si1 180.0 33_545 3_665 ?
Si1 U001 Si1 116.46(8) . 3_665 ?
N1 U001 Si1 79.02(12) . 31_655 ?
N1 U001 Si1 100.98(12) 31_655 31_655 ?
N2 U001 Si1 137.8(6) 33_545 31_655 ?
N2 U001 Si1 152.8(6) . 31_655 ?
N2 U001 Si1 27.2(6) 31_655 31_655 ?
N2 U001 Si1 42.2(6) 3_665 31_655 ?
N2 U001 Si1 75.4(6) 2_655 31_655 ?
N2 U001 Si1 104.6(6) 32 31_655 ?
Si1 U001 Si1 116.46(8) 33_545 31_655 ?
Si1 U001 Si1 180.0 . 31_655 ?
Si1 U001 Si1 63.54(8) 3_665 31_655 ?
C2 Si2 N2 59(3) . 33_545 ?
N2 Si2 C4 113.6(12) 33_545 . ?
C2 Si2 C5 90(2) . . ?
N2 Si2 C5 114.1(12) 33_545 . ?
C4 Si2 C5 106.8(7) . . ?
C2 Si2 C6 163(3) . . ?
N2 Si2 C6 108.4(12) 33_545 . ?
C4 Si2 C6 106.9(7) . . ?
C5 Si2 C6 106.6(7) . . ?
C2 Si2 H21 66(5) . . ?
N2 Si2 H21 35(5) 33_545 . ?
C5 Si2 H21 80(4) . . ?
C6 Si2 H21 112(4) . . ?
C2 Si2 H22 5(5) . . ?
N2 Si2 H22 64(5) 33_545 . ?
C5 Si2 H22 90(2) . . ?
C6 Si2 H22 164(2) . . ?
H21 Si2 H22 71.0(18) . . ?
C2 Si2 H23 77(5) . . ?
N2 Si2 H23 128(3) 33_545 . ?
C5 Si2 H23 35(6) . . ?
C6 Si2 H23 119(5) . . ?
H21 Si2 H23 104(3) . . ?
H22 Si2 H23 74(2) . . ?
N2 Si1 C2 109.3(12) . . ?
N2 Si1 C1 114.1(11) . . ?
C2 Si1 C1 107.6(7) . . ?
N2 Si1 C3 110.7(12) . . ?
C2 Si1 C3 107.7(7) . . ?
C1 Si1 C3 107.3(7) . . ?
N2 Si1 C6 99.4(11) . . ?
C2 Si1 C6 76.6(8) . . ?
C1 Si1 C6 141.5(11) . . ?
C3 Si1 C6 39.6(9) . . ?
N2 Si1 N2 68.9(11) . 33_545 ?
C2 Si1 N2 40.4(10) . 33_545 ?
C1 Si1 N2 125.3(9) . 33_545 ?
C3 Si1 N2 122.9(9) . 33_545 ?
C6 Si1 N2 83.3(9) . 33_545 ?
N2 Si1 U001 35.8(7) . . ?
C2 Si1 U001 78.2(9) . . ?
C1 Si1 U001 143.1(8) . . ?
C3 Si1 U001 105.2(8) . . ?
C6 Si1 U001 75.4(8) . . ?
N2 Si1 U001 40.6(6) 33_545 . ?
N2 Si1 H42 125(3) . . ?
C3 Si1 H42 115(5) . . ?
C6 Si1 H42 135(3) . . ?
N2 Si1 H42 107(5) 33_545 . ?
U001 Si1 H42 139(5) . . ?
N2 Si1 H63 79(3) . . ?
C2 Si1 H63 102.4(18) . . ?
C1 Si1 H63 140(3) . . ?
C3 Si1 H63 36(3) . . ?
C6 Si1 H63 28.8(5) . . ?
N2 Si1 H63 95(3) 33_545 . ?
U001 Si1 H63 69(3) . . ?
H42 Si1 H63 152(6) . . ?
C2 N2 Si2 19.7(8) 32 32 ?
C2 N2 Si1 100.9(15) 32 . ?
Si2 N2 Si1 120.4(13) 32 . ?
C2 N2 U001 141.7(16) 32 . ?
Si2 N2 U001 122.6(12) 32 . ?
Si1 N2 U001 117.0(11) . . ?
C2 N2 Si1 54.0(9) 32 32 ?
Si2 N2 Si1 47.9(6) 32 32 ?
Si1 N2 Si1 123.7(11) . 32 ?
U001 N2 Si1 97.2(9) . 32 ?
U001 N1 H1A 120.0 . . ?
U001 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
Si1 C3 H31 112.1(18) . . ?
Si1 C3 H32 112.1(18) . . ?
H31 C3 H32 107(2) . . ?
Si1 C3 H33 112.1(18) . . ?
H31 C3 H33 107(2) . . ?
H32 C3 H33 107(2) . . ?
Si1 C3 H63 70.6(19) . . ?
H31 C3 H63 58(5) . . ?
H32 C3 H63 162(7) . . ?
H33 C3 H63 88(6) . . ?
Si1 C3 H62 113.0(19) . . ?
H31 C3 H62 33(7) . . ?
H32 C3 H62 76(7) . . ?
H33 C3 H62 129(5) . . ?
H63 C3 H62 86(2) . . ?
Si2 C6 Si1 51.7(5) . . ?
Si2 C6 H31 145(6) . . ?
Si1 C6 H31 109(3) . . ?
Si2 C6 H61 112.2(19) . . ?
Si1 C6 H61 144(6) . . ?
H31 C6 H61 99(5) . . ?
Si2 C6 H63 112.2(19) . . ?
Si1 C6 H63 64(3) . . ?
H31 C6 H63 72(9) . . ?
H61 C6 H63 107(2) . . ?
Si2 C6 H62 112.3(19) . . ?
Si1 C6 H62 109(6) . . ?
H31 C6 H62 40(10) . . ?
H61 C6 H62 107(2) . . ?
H63 C6 H62 107(2) . . ?
Si2 C5 C2 17.3(5) . . ?
Si2 C5 H23 26(5) . . ?
C2 C5 H23 25(2) . . ?
Si2 C5 H51 112.3(19) . . ?
C2 C5 H51 123(3) . . ?
H23 C5 H51 137(6) . . ?
Si2 C5 H52 112.2(19) . . ?
C2 C5 H52 117(3) . . ?
H23 C5 H52 92(4) . . ?
H51 C5 H52 107(2) . . ?
Si2 C5 H53 112.2(19) . . ?
C2 C5 H53 95.2(19) . . ?
H23 C5 H53 104(5) . . ?
H51 C5 H53 107(2) . . ?
H52 C5 H53 107(2) . . ?

_refine_diff_density_max         1.191
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.297


####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 2108835'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H132 N7 Si12 Th U'
_chemical_formula_weight         1590.73

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'
N N 0.0061 0.0033 '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'
U U -9.6767 9.6646 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2396(6)
_cell_length_b                   16.3992(8)
_cell_length_c                   28.8104(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.408(2)
_cell_angle_gamma                90
_cell_volume                     7396.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3925
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             3204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.422
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32067
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15054
_reflns_number_gt                9000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15054
_refine_ls_number_parameters     579
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1949
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 1.05200(3) 0.72944(3) 0.85859(2) 0.01880(11) Uani 0.4976(7) 1 d . . P .
.
U2 U 1.05200(3) 0.72944(3) 0.85859(2) 0.01880(11) Uani 0.5024(7) 1 d . . P . .
U1 U 0.92880(3) 0.71970(3) 0.70813(2) 0.01880(11) Uani 0.4976(7) 1 d . . P . .
Th2 Th 0.92880(3) 0.71970(3) 0.70813(2) 0.01880(11) Uani 0.4976(7) 1 d . . P .
.
Si7 Si 1.1951(2) 0.5759(2) 0.85280(11) 0.0245(8) Uani 1 1 d . . . . .
Si11 Si 0.9700(2) 0.8196(2) 0.95395(11) 0.0273(8) Uani 1 1 d . . . . .
Si6 Si 0.9798(2) 0.5188(2) 0.69370(12) 0.0254(8) Uani 1 1 d . . . . .
Si2 Si 0.7210(2) 0.6268(2) 0.65277(12) 0.0260(8) Uani 1 1 d . . . . .
Si10 Si 1.1170(2) 0.9283(2) 0.85933(12) 0.0251(8) Uani 1 1 d . . . . .
Si12 Si 0.8699(2) 0.6893(2) 0.89310(11) 0.0260(8) Uani 1 1 d . . . . .
Si1 Si 0.7300(2) 0.7630(2) 0.72097(12) 0.0271(8) Uani 1 1 d . . . . .
Si4 Si 1.0514(2) 0.8719(2) 0.67803(12) 0.0256(8) Uani 1 1 d . . . . .
Si9 Si 1.2580(2) 0.8234(2) 0.91454(12) 0.0274(8) Uani 1 1 d . . . . .
Si8 Si 1.1162(2) 0.5473(2) 0.93228(12) 0.0284(9) Uani 1 1 d . . . . .
Si3 Si 0.8683(3) 0.8989(2) 0.63195(12) 0.0297(9) Uani 1 1 d . . . . .
Si5 Si 1.0085(2) 0.6214(2) 0.61489(12) 0.0260(8) Uani 1 1 d . . . . .
N7 N 0.9612(7) 0.7498(6) 0.9066(3) 0.021(2) Uani 1 1 d . . . . .
N5 N 1.1512(7) 0.8326(7) 0.8815(3) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.7831(6) 0.7009(6) 0.6903(3) 0.020(2) Uani 1 1 d . . . . .
N1 N 0.9912(7) 0.7259(7) 0.7820(4) 0.033(3) Uani 1 1 d . . . . .
N3 N 0.9469(7) 0.8372(6) 0.6684(3) 0.028(3) Uani 1 1 d . . . . .
N6 N 1.1245(7) 0.6095(6) 0.8843(3) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.9738(7) 0.6154(6) 0.6674(3) 0.029(3) Uani 1 1 d . . . . .
C00M C 0.7702(8) 0.7505(8) 0.8799(4) 0.031(3) Uani 1 1 d . . . . .
H00A H 0.7710 0.7862 0.9073 0.047 Uiso 1 1 calc R U . . .
H00B H 0.7208 0.7139 0.8743 0.047 Uiso 1 1 calc R U . . .
H00C H 0.7661 0.7837 0.8511 0.047 Uiso 1 1 calc R U . . .
C28 C 1.3109(8) 0.5805(8) 0.8854(4) 0.031(3) Uani 1 1 d . . . . .
H28A H 1.3222 0.6300 0.9051 0.046 Uiso 1 1 calc R U . . .
H28B H 1.3450 0.5814 0.8620 0.046 Uiso 1 1 calc R U . . .
H28C H 1.3262 0.5325 0.9061 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9052(9) 0.9521(8) 0.5836(4) 0.032(3) Uani 1 1 d . . . . .
H15A H 0.9539 0.9872 0.5983 0.048 Uiso 1 1 calc R U . . .
H15B H 0.8585 0.9853 0.5641 0.048 Uiso 1 1 calc R U . . .
H15C H 0.9224 0.9115 0.5630 0.048 Uiso 1 1 calc R U . . .
C10 C 0.9899(9) 0.5270(8) 0.5776(4) 0.031(3) Uani 1 1 d . . . . .
H10A H 1.0248 0.4826 0.5954 0.046 Uiso 1 1 calc R U . . .
H10B H 1.0057 0.5367 0.5475 0.046 Uiso 1 1 calc R U . . .
H10C H 0.9294 0.5119 0.5703 0.046 Uiso 1 1 calc R U . . .
C26 C 1.2177(9) 0.4911(9) 0.9618(5) 0.038(4) Uani 1 1 d . . . . .
H26A H 1.2292 0.4503 0.9394 0.057 Uiso 1 1 calc R U . . .
H26B H 1.2115 0.4638 0.9909 0.057 Uiso 1 1 calc R U . . .
H26C H 1.2653 0.5298 0.9704 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9501(8) 0.7018(8) 0.5734(4) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.8932 0.6818 0.5564 0.043 Uiso 1 1 calc R U . . .
H11B H 0.9820 0.7155 0.5499 0.043 Uiso 1 1 calc R U . . .
H11C H 0.9444 0.7506 0.5919 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9041(9) 0.4407(8) 0.6589(4) 0.031(3) Uani 1 1 d . . . . .
H8A H 0.8469 0.4646 0.6476 0.046 Uiso 1 1 calc R U . . .
H8B H 0.9021 0.3938 0.6797 0.046 Uiso 1 1 calc R U . . .
H8C H 0.9236 0.4228 0.6311 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9206(9) 0.7845(9) 1.0030(4) 0.038(4) Uani 1 1 d . . . . .
H32A H 0.8610 0.7687 0.9887 0.057 Uiso 1 1 calc R U . . .
H32B H 0.9226 0.8291 1.0260 0.057 Uiso 1 1 calc R U . . .
H32C H 0.9525 0.7376 1.0198 0.057 Uiso 1 1 calc R U . . .
C29 C 1.1739(9) 0.4676(8) 0.8311(4) 0.034(3) Uani 1 1 d . . . . .
H29A H 1.1796 0.4313 0.8588 0.050 Uiso 1 1 calc R U . . .
H29B H 1.2152 0.4517 0.8134 0.050 Uiso 1 1 calc R U . . .
H29C H 1.1159 0.4635 0.8099 0.050 Uiso 1 1 calc R U . . .
C1 C 0.8126(8) 0.8290(8) 0.7639(4) 0.032(3) Uani 1 1 d . . . . .
H1A H 0.8449 0.7956 0.7908 0.048 Uiso 1 1 calc R U . . .
H1B H 0.7836 0.8731 0.7763 0.048 Uiso 1 1 calc R U . . .
H1C H 0.8517 0.8523 0.7468 0.048 Uiso 1 1 calc R U . . .
C30 C 1.1838(8) 0.6421(8) 0.7985(4) 0.029(3) Uani 1 1 d . . . . .
H30A H 1.1338 0.6247 0.7731 0.043 Uiso 1 1 calc R U . . .
H30B H 1.2351 0.6374 0.7870 0.043 Uiso 1 1 calc R U . . .
H30C H 1.1764 0.6990 0.8071 0.043 Uiso 1 1 calc R U . . .
C12 C 1.1243(8) 0.6416(9) 0.6292(5) 0.031(3) Uani 1 1 d . . . . .
H12A H 1.1350 0.6994 0.6372 0.046 Uiso 1 1 calc R U . . .
H12B H 1.1454 0.6281 0.6013 0.046 Uiso 1 1 calc R U . . .
H12C H 1.1540 0.6081 0.6567 0.046 Uiso 1 1 calc R U . . .
C23 C 1.3296(8) 0.8035(8) 0.8739(5) 0.032(3) Uani 1 1 d . . . . .
H23A H 1.3121 0.7528 0.8560 0.048 Uiso 1 1 calc R U . . .
H23B H 1.3889 0.7984 0.8933 0.048 Uiso 1 1 calc R U . . .
H23C H 1.3251 0.8488 0.8512 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0922(9) 0.6097(9) 0.9825(4) 0.035(3) Uani 1 1 d . . . . .
H25A H 1.1433 0.6403 0.9993 0.052 Uiso 1 1 calc R U . . .
H25B H 1.0753 0.5732 1.0054 0.052 Uiso 1 1 calc R U . . .
H25C H 1.0455 0.6478 0.9690 0.052 Uiso 1 1 calc R U . . .
C17 C 1.0647(10) 0.9809(8) 0.7011(4) 0.037(4) Uani 1 1 d . . . . .
H17A H 1.0365 1.0182 0.6752 0.056 Uiso 1 1 calc R U . . .
H17B H 1.1257 0.9942 0.7120 0.056 Uiso 1 1 calc R U . . .
H17C H 1.0389 0.9865 0.7281 0.056 Uiso 1 1 calc R U . . .
C24 C 1.2742(8) 0.7413(7) 0.9603(4) 0.027(3) Uani 1 1 d . . . . .
H24A H 1.2538 0.7597 0.9876 0.040 Uiso 1 1 calc R U . . .
H24B H 1.3352 0.7281 0.9714 0.040 Uiso 1 1 calc R U . . .
H24C H 1.2423 0.6927 0.9460 0.040 Uiso 1 1 calc R U . . .
C7 C 0.9537(9) 0.5304(8) 0.7523(4) 0.028(3) Uani 1 1 d . . . . .
H7A H 0.9983 0.5626 0.7742 0.042 Uiso 1 1 calc R U . . .
H7B H 0.9504 0.4764 0.7663 0.042 Uiso 1 1 calc R U . . .
H7C H 0.8987 0.5582 0.7473 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0879(8) 0.4729(8) 0.7053(4) 0.029(3) Uani 1 1 d . . . . .
H9A H 1.1000 0.4596 0.6746 0.043 Uiso 1 1 calc R U . . .
H9B H 1.0902 0.4230 0.7244 0.043 Uiso 1 1 calc R U . . .
H9C H 1.1305 0.5117 0.7231 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6697(8) 0.7053(9) 0.7577(4) 0.033(3) Uani 1 1 d . . . . .
H2A H 0.6226 0.6753 0.7361 0.049 Uiso 1 1 calc R U . . .
H2B H 0.6468 0.7437 0.7771 0.049 Uiso 1 1 calc R U . . .
H2C H 0.7083 0.6669 0.7789 0.049 Uiso 1 1 calc R U . . .
C19 C 1.0065(9) 0.9184(8) 0.8197(4) 0.032(3) Uani 1 1 d . . . . .
H19A H 1.0083 0.8930 0.7892 0.048 Uiso 1 1 calc R U . . .
H19B H 0.9804 0.9726 0.8133 0.048 Uiso 1 1 calc R U . . .
H19C H 0.9725 0.8845 0.8356 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0957(8) 0.8674(8) 0.6251(4) 0.029(2) Uani 1 1 d . . . . .
H16A H 1.0708 0.8210 0.6048 0.043 Uiso 1 1 calc R U . . .
H16B H 1.1578 0.8610 0.6359 0.043 Uiso 1 1 calc R U . . .
H16C H 1.0818 0.9180 0.6065 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7628(8) 0.6042(8) 0.5994(4) 0.031(3) Uani 1 1 d . . . . .
H6A H 0.7514 0.6507 0.5773 0.047 Uiso 1 1 calc R U . . .
H6B H 0.7343 0.5556 0.5829 0.047 Uiso 1 1 calc R U . . .
H6C H 0.8245 0.5945 0.6103 0.047 Uiso 1 1 calc R U . . .
C18 C 1.1259(8) 0.8063(8) 0.7242(4) 0.029(2) Uani 1 1 d . . . . .
H18A H 1.1086 0.8075 0.7543 0.043 Uiso 1 1 calc R U . . .
H18B H 1.1843 0.8270 0.7300 0.043 Uiso 1 1 calc R U . . .
H18C H 1.1234 0.7500 0.7124 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8606(10) 0.6129(8) 0.9393(5) 0.038(4) Uani 1 1 d . . . . .
H35A H 0.9154 0.5848 0.9514 0.057 Uiso 1 1 calc R U . . .
H35B H 0.8162 0.5731 0.9248 0.057 Uiso 1 1 calc R U . . .
H35C H 0.8454 0.6407 0.9660 0.057 Uiso 1 1 calc R U . . .
C22 C 1.3035(9) 0.9172(9) 0.9498(5) 0.040(4) Uani 1 1 d . . . . .
H22A H 1.3049 0.9620 0.9275 0.061 Uiso 1 1 calc R U . . .
H22B H 1.3617 0.9058 0.9693 0.061 Uiso 1 1 calc R U . . .
H22C H 1.2677 0.9327 0.9709 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0827(8) 0.8419(9) 0.9861(4) 0.033(3) Uani 1 1 d . . . . .
H33A H 1.1077 0.7945 1.0055 0.049 Uiso 1 1 calc R U . . .
H33B H 1.0848 0.8892 1.0072 0.049 Uiso 1 1 calc R U . . .
H33C H 1.1151 0.8537 0.9627 0.049 Uiso 1 1 calc R U . . .
C27 C 1.0316(9) 0.4688(9) 0.9118(5) 0.038(4) Uani 1 1 d . . . . .
H27A H 0.9759 0.4956 0.9004 0.058 Uiso 1 1 calc R U . . .
H27B H 1.0308 0.4324 0.9386 0.058 Uiso 1 1 calc R U . . .
H27C H 1.0434 0.4370 0.8855 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7738(8) 0.8383(8) 0.5978(4) 0.033(3) Uani 1 1 d . . . . .
H13A H 0.7924 0.7976 0.5778 0.049 Uiso 1 1 calc R U . . .
H13B H 0.7320 0.8749 0.5771 0.049 Uiso 1 1 calc R U . . .
H13C H 0.7477 0.8108 0.6205 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8740(8) 0.6256(8) 0.8395(4) 0.030(3) Uani 1 1 d . . . . .
H34A H 0.8643 0.6605 0.8109 0.045 Uiso 1 1 calc R U . . .
H34B H 0.8296 0.5835 0.8342 0.045 Uiso 1 1 calc R U . . .
H34C H 0.9302 0.5996 0.8454 0.045 Uiso 1 1 calc R U . . .
C21 C 1.1864(9) 0.9736(8) 0.8240(4) 0.031(3) Uani 1 1 d . . . . .
H21A H 1.2444 0.9804 0.8448 0.047 Uiso 1 1 calc R U . . .
H21B H 1.1636 1.0269 0.8114 0.047 Uiso 1 1 calc R U . . .
H21C H 1.1877 0.9374 0.7971 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0850(8) 0.2295(10) 0.7894(3) 0.0522(14) Uani 1 1 d D . . . .
H43A H 0.0530 0.2816 0.7859 0.063 Uiso 1 1 calc R U . . .
H43B H 0.0465 0.1860 0.7950 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8325(10) 0.9798(9) 0.6682(5) 0.044(4) Uani 1 1 d . . . . .
H14A H 0.8166 0.9546 0.6954 0.066 Uiso 1 1 calc R U . . .
H14B H 0.7831 1.0086 0.6479 0.066 Uiso 1 1 calc R U . . .
H14C H 0.8792 1.0186 0.6803 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9135(10) 0.9166(8) 0.9319(5) 0.042(4) Uani 1 1 d . . . . .
H31A H 0.9374 0.9404 0.9071 0.064 Uiso 1 1 calc R U . . .
H31B H 0.9207 0.9549 0.9588 0.064 Uiso 1 1 calc R U . . .
H31C H 0.8525 0.9056 0.9182 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1600(8) 0.2353(10) 0.8328(3) 0.0522(14) Uani 1 1 d D . . . .
H42A H 0.1974 0.2801 0.8276 0.063 Uiso 1 1 calc R U . . .
H42B H 0.1931 0.1840 0.8355 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6079(9) 0.6597(9) 0.6259(5) 0.038(4) Uani 1 1 d . . . . .
H5A H 0.5800 0.6693 0.6517 0.058 Uiso 1 1 calc R U . . .
H5B H 0.5772 0.6168 0.6044 0.058 Uiso 1 1 calc R U . . .
H5C H 0.6073 0.7101 0.6075 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6571(9) 0.7733(7) 0.9943(5) 0.0522(14) Uani 1 1 d D . . . .
H37A H 0.7043 0.7396 0.9889 0.063 Uiso 1 1 calc R U . . .
H37B H 0.6462 0.7554 1.0250 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7157(9) 0.5318(9) 0.6877(4) 0.037(4) Uani 1 1 d . . . . .
H4A H 0.7735 0.5103 0.7009 0.056 Uiso 1 1 calc R U . . .
H4B H 0.6808 0.4910 0.6664 0.056 Uiso 1 1 calc R U . . .
H4C H 0.6900 0.5442 0.7140 0.056 Uiso 1 1 calc R U . . .
C20 C 1.1116(9) 1.0047(8) 0.9060(4) 0.038(4) Uani 1 1 d . . . . .
H20A H 1.0653 1.0433 0.8928 0.056 Uiso 1 1 calc R U . . .
H20B H 1.1660 1.0342 0.9160 0.056 Uiso 1 1 calc R U . . .
H20C H 1.1008 0.9769 0.9339 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6521(9) 0.8369(9) 0.6841(4) 0.035(3) Uani 1 1 d . . . . .
H3A H 0.6755 0.8597 0.6589 0.052 Uiso 1 1 calc R U . . .
H3B H 0.6418 0.8810 0.7049 0.052 Uiso 1 1 calc R U . . .
H3C H 0.5983 0.8088 0.6694 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5780(8) 0.7589(6) 0.9539(5) 0.0522(14) Uani 1 1 d D . . . .
H38A H 0.5295 0.7872 0.9616 0.063 Uiso 1 1 calc R U . . .
H38B H 0.5864 0.7837 0.9242 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5339(10) 0.6262(8) 0.9850(5) 0.0522(14) Uani 1 1 d D . . . .
H40A H 0.5840 0.6262 1.0129 0.078 Uiso 1 1 calc R U . . .
H40B H 0.5178 0.5699 0.9753 0.078 Uiso 1 1 calc R U . . .
H40C H 0.4862 0.6534 0.9936 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5547(10) 0.6710(7) 0.9441(4) 0.0522(14) Uani 1 1 d D . . . .
H39A H 0.6029 0.6429 0.9358 0.063 Uiso 1 1 calc R U . . .
H39B H 0.5048 0.6678 0.9156 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1077(8) 0.2119(10) 0.7430(3) 0.0522(14) Uani 1 1 d D . . . .
H44A H 0.1495 0.2531 0.7386 0.063 Uiso 1 1 calc R U . . .
H44B H 0.1358 0.1579 0.7457 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1381(10) 0.2499(10) 0.8794(4) 0.0522(14) Uani 1 1 d D . . . .
H41A H 0.1091 0.3026 0.8781 0.078 Uiso 1 1 calc R U . . .
H41B H 0.1906 0.2503 0.9058 0.078 Uiso 1 1 calc R U . . .
H41C H 0.1004 0.2064 0.8848 0.078 Uiso 1 1 calc R U . . .
C36 C 0.6844(9) 0.8618(7) 0.9988(5) 0.0522(14) Uani 1 1 d D . . . .
H36A H 0.6938 0.8804 0.9683 0.078 Uiso 1 1 calc R U . . .
H36B H 0.7375 0.8674 1.0245 0.078 Uiso 1 1 calc R U . . .
H36C H 0.6397 0.8950 1.0065 0.078 Uiso 1 1 calc R U . . .
C45 C 0.0328(9) 0.2121(10) 0.6992(4) 0.0522(14) Uani 1 1 d D . . . .
H45A H -0.0066 0.1682 0.7018 0.078 Uiso 1 1 calc R U . . .
H45B H 0.0530 0.2036 0.6704 0.078 Uiso 1 1 calc R U . . .
H45C H 0.0033 0.2647 0.6968 0.078 Uiso 1 1 calc R U . . .


_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 N1 2.166(11) . ?
Th1 N7 2.298(10) . ?
Th1 N5 2.308(10) . ?
Th1 N6 2.311(10) . ?
Th1 Si12 3.425(4) . ?
Th1 Si10 3.427(4) . ?
Th1 Si7 3.461(4) . ?
U1 N1 2.102(11) . ?
U1 N4 2.300(11) . ?
U1 N3 2.300(10) . ?
U1 N2 2.305(10) . ?
U1 Si1 3.420(4) . ?
U1 Si4 3.444(4) . ?
U1 Si6 3.449(4) . ?
Si7 N6 1.731(11) . ?
Si7 C28 1.866(13) . ?
Si7 C30 1.872(13) . ?
Si7 C29 1.883(13) . ?
Si11 N7 1.757(10) . ?
Si11 C33 1.855(14) . ?
Si11 C31 1.862(14) . ?
Si11 C32 1.891(13) . ?
Si6 N4 1.748(11) . ?
Si6 C9 1.856(13) . ?
Si6 C7 1.857(11) . ?
Si6 C8 1.872(12) . ?
Si2 N2 1.756(10) . ?
Si2 C4 1.869(14) . ?
Si2 C5 1.873(14) . ?
Si2 C6 1.875(12) . ?
Si10 N5 1.730(11) . ?
Si10 C20 1.857(14) . ?
Si10 C19 1.860(13) . ?
Si10 C21 1.863(13) . ?
Si12 N7 1.741(11) . ?
Si12 C00M 1.857(13) . ?
Si12 C35 1.862(13) . ?
Si12 C34 1.881(13) . ?
Si1 N2 1.722(10) . ?
Si1 C3 1.865(13) . ?
Si1 C2 1.876(13) . ?
Si1 C1 1.902(12) . ?
Si4 N3 1.741(12) . ?
Si4 C16 1.853(12) . ?
Si4 C18 1.880(13) . ?
Si4 C17 1.900(14) . ?
Si9 N5 1.750(11) . ?
Si9 C24 1.854(12) . ?
Si9 C22 1.883(13) . ?
Si9 C23 1.886(14) . ?
Si8 N6 1.752(10) . ?
Si8 C27 1.861(15) . ?
Si8 C26 1.884(14) . ?
Si8 C25 1.896(13) . ?
Si3 N3 1.744(10) . ?
Si3 C13 1.872(14) . ?
Si3 C15 1.873(12) . ?
Si3 C14 1.875(14) . ?
Si5 N4 1.752(11) . ?
Si5 C12 1.845(13) . ?
Si5 C11 1.862(13) . ?
Si5 C10 1.863(13) . ?
C00M H00A 0.9800 . ?
C00M H00B 0.9800 . ?
C00M H00C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 C42 1.498(9) . ?
C43 C44 1.506(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C42 C41 1.498(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C37 C38 1.506(9) . ?
C37 C36 1.514(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C38 C39 1.496(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 C39 1.504(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C44 C45 1.502(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
N1 Th1 N7 115.2(4) . . ?
N1 Th1 N5 113.9(4) . . ?
N7 Th1 N5 103.4(3) . . ?
N1 Th1 N6 111.1(4) . . ?
N7 Th1 N6 106.6(4) . . ?
N5 Th1 N6 105.9(4) . . ?
N1 Th1 Si12 95.5(3) . . ?
N7 Th1 Si12 27.3(2) . . ?
N5 Th1 Si12 130.5(3) . . ?
N6 Th1 Si12 98.6(3) . . ?
N1 Th1 Si10 95.1(3) . . ?
N7 Th1 Si10 95.9(2) . . ?
N5 Th1 Si10 27.1(3) . . ?
N6 Th1 Si10 132.7(3) . . ?
Si12 Th1 Si10 118.00(9) . . ?
N1 Th1 Si7 93.5(3) . . ?
N7 Th1 Si7 133.0(2) . . ?
N5 Th1 Si7 96.9(3) . . ?
N6 Th1 Si7 26.4(3) . . ?
Si12 Th1 Si7 121.12(9) . . ?
Si10 Th1 Si7 118.90(9) . . ?
N1 U1 N4 114.8(4) . . ?
N1 U1 N3 111.9(4) . . ?
N4 U1 N3 105.6(4) . . ?
N1 U1 N2 115.0(4) . . ?
N4 U1 N2 103.5(4) . . ?
N3 U1 N2 105.1(4) . . ?
N1 U1 Si1 95.5(3) . . ?
N4 U1 Si1 130.3(3) . . ?
N3 U1 Si1 97.4(3) . . ?
N2 U1 Si1 27.0(2) . . ?
N1 U1 Si4 93.7(3) . . ?
N4 U1 Si4 97.3(3) . . ?
N3 U1 Si4 27.0(3) . . ?
N2 U1 Si4 132.0(2) . . ?
Si1 U1 Si4 120.15(9) . . ?
N1 U1 Si6 95.8(3) . . ?
N4 U1 Si6 27.0(3) . . ?
N3 U1 Si6 132.4(3) . . ?
N2 U1 Si6 96.4(2) . . ?
Si1 U1 Si6 118.39(9) . . ?
Si4 U1 Si6 119.21(9) . . ?
N6 Si7 C28 116.3(5) . . ?
N6 Si7 C30 108.7(5) . . ?
C28 Si7 C30 105.0(6) . . ?
N6 Si7 C29 112.7(6) . . ?
C28 Si7 C29 106.0(6) . . ?
C30 Si7 C29 107.5(6) . . ?
N6 Si7 Th1 36.5(3) . . ?
C28 Si7 Th1 123.1(4) . . ?
C30 Si7 Th1 72.5(4) . . ?
C29 Si7 Th1 129.5(5) . . ?
N7 Si11 C33 112.5(6) . . ?
N7 Si11 C31 111.1(5) . . ?
C33 Si11 C31 109.5(7) . . ?
N7 Si11 C32 114.8(6) . . ?
C33 Si11 C32 104.2(6) . . ?
C31 Si11 C32 104.2(7) . . ?
N4 Si6 C9 112.8(6) . . ?
N4 Si6 C7 107.5(5) . . ?
C9 Si6 C7 108.1(6) . . ?
N4 Si6 C8 115.8(5) . . ?
C9 Si6 C8 105.9(6) . . ?
C7 Si6 C8 106.3(6) . . ?
N4 Si6 U1 36.7(3) . . ?
C9 Si6 U1 127.7(4) . . ?
C7 Si6 U1 70.9(4) . . ?
C8 Si6 U1 125.0(5) . . ?
N2 Si2 C4 110.3(5) . . ?
N2 Si2 C5 113.3(6) . . ?
C4 Si2 C5 106.4(7) . . ?
N2 Si2 C6 111.6(6) . . ?
C4 Si2 C6 110.8(6) . . ?
C5 Si2 C6 104.3(6) . . ?
N5 Si10 C20 114.7(5) . . ?
N5 Si10 C19 108.1(5) . . ?
C20 Si10 C19 106.3(6) . . ?
N5 Si10 C21 112.4(6) . . ?
C20 Si10 C21 106.2(6) . . ?
C19 Si10 C21 108.9(6) . . ?
N5 Si10 Th1 37.5(3) . . ?
C20 Si10 Th1 125.0(5) . . ?
C19 Si10 Th1 70.6(4) . . ?
C21 Si10 Th1 127.3(4) . . ?
N7 Si12 C00M 112.5(6) . . ?
N7 Si12 C35 116.7(6) . . ?
C00M Si12 C35 106.2(7) . . ?
N7 Si12 C34 106.6(5) . . ?
C00M Si12 C34 110.6(6) . . ?
C35 Si12 C34 104.0(6) . . ?
N7 Si12 Th1 37.3(3) . . ?
C00M Si12 Th1 127.6(5) . . ?
C35 Si12 Th1 125.2(5) . . ?
C34 Si12 Th1 69.3(4) . . ?
N2 Si1 C3 116.7(5) . . ?
N2 Si1 C2 113.5(6) . . ?
C3 Si1 C2 105.8(7) . . ?
N2 Si1 C1 107.9(5) . . ?
C3 Si1 C1 104.7(6) . . ?
C2 Si1 C1 107.6(6) . . ?
N2 Si1 U1 37.4(3) . . ?
C3 Si1 U1 126.2(5) . . ?
C2 Si1 U1 127.2(5) . . ?
C1 Si1 U1 70.5(4) . . ?
N3 Si4 C16 115.5(5) . . ?
N3 Si4 C18 110.0(5) . . ?
C16 Si4 C18 104.1(6) . . ?
N3 Si4 C17 112.2(6) . . ?
C16 Si4 C17 107.0(6) . . ?
C18 Si4 C17 107.4(6) . . ?
N3 Si4 U1 36.8(3) . . ?
C16 Si4 U1 123.8(4) . . ?
C18 Si4 U1 73.3(4) . . ?
C17 Si4 U1 127.8(5) . . ?
N5 Si9 C24 112.5(6) . . ?
N5 Si9 C22 114.4(6) . . ?
C24 Si9 C22 104.4(6) . . ?
N5 Si9 C23 111.3(5) . . ?
C24 Si9 C23 108.8(6) . . ?
C22 Si9 C23 105.0(6) . . ?
N6 Si8 C27 111.0(5) . . ?
N6 Si8 C26 113.5(6) . . ?
C27 Si8 C26 106.8(6) . . ?
N6 Si8 C25 111.3(6) . . ?
C27 Si8 C25 109.4(6) . . ?
C26 Si8 C25 104.6(6) . . ?
N3 Si3 C13 112.0(6) . . ?
N3 Si3 C15 113.0(6) . . ?
C13 Si3 C15 103.6(6) . . ?
N3 Si3 C14 111.1(5) . . ?
C13 Si3 C14 109.7(7) . . ?
C15 Si3 C14 107.0(6) . . ?
N4 Si5 C12 111.1(5) . . ?
N4 Si5 C11 111.6(5) . . ?
C12 Si5 C11 109.3(6) . . ?
N4 Si5 C10 114.3(6) . . ?
C12 Si5 C10 106.1(6) . . ?
C11 Si5 C10 104.0(6) . . ?
Si12 N7 Si11 115.6(6) . . ?
Si12 N7 Th1 115.3(5) . . ?
Si11 N7 Th1 129.0(5) . . ?
Si10 N5 Si9 117.0(6) . . ?
Si10 N5 Th1 115.4(5) . . ?
Si9 N5 Th1 127.4(6) . . ?
Si1 N2 Si2 116.2(6) . . ?
Si1 N2 U1 115.5(5) . . ?
Si2 N2 U1 128.1(5) . . ?
U1 N1 Th1 177.9(6) . . ?
Si4 N3 Si3 115.7(6) . . ?
Si4 N3 U1 116.2(5) . . ?
Si3 N3 U1 128.0(6) . . ?
Si7 N6 Si8 115.4(6) . . ?
Si7 N6 Th1 117.1(5) . . ?
Si8 N6 Th1 127.5(6) . . ?
Si6 N4 Si5 115.5(6) . . ?
Si6 N4 U1 116.2(5) . . ?
Si5 N4 U1 128.2(6) . . ?
Si12 C00M H00A 109.5 . . ?
Si12 C00M H00B 109.5 . . ?
H00A C00M H00B 109.5 . . ?
Si12 C00M H00C 109.5 . . ?
H00A C00M H00C 109.5 . . ?
H00B C00M H00C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C8 H8A 109.5 . . ?
Si6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si11 C32 H32A 109.5 . . ?
Si11 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si11 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C29 H29A 109.5 . . ?
Si7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C30 H30A 109.5 . . ?
Si7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si9 C23 H23A 109.5 . . ?
Si9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si8 C25 H25A 109.5 . . ?
Si8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si9 C24 H24A 109.5 . . ?
Si9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si6 C7 H7A 109.5 . . ?
Si6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si10 C19 H19A 109.5 . . ?
Si10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si12 C35 H35A 109.5 . . ?
Si12 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si12 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C22 H22A 109.5 . . ?
Si9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si11 C33 H33A 109.5 . . ?
Si11 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si11 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si8 C27 H27A 109.5 . . ?
Si8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si12 C34 H34A 109.5 . . ?
Si12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si10 C21 H21A 109.5 . . ?
Si10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C43 C44 114.6(9) . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si11 C31 H31A 109.5 . . ?
Si11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C43 C42 C41 115.1(9) . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C38 C37 C36 112.8(9) . . ?
C38 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si10 C20 H20A 109.5 . . ?
Si10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C39 C38 C37 114.7(8) . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 C40 114.9(8) . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.5 . . ?
C45 C44 C43 114.3(9) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_refine_diff_density_max         5.491
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.295



####END#####
####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 2108834'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H123 K N6 O7 Si10 Th U'
_chemical_formula_weight         1662.57

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.170(2)
_cell_length_b                   14.705(3)
_cell_length_c                   23.648(4)
_cell_angle_alpha                83.016(3)
_cell_angle_beta                 84.664(3)
_cell_angle_gamma                68.977(2)
_cell_volume                     3915.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.49

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   0.4466
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.209
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4466
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33783
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.869
_diffrn_reflns_theta_max         26.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16197
_reflns_number_gt                11912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+19.2977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16197
_refine_ls_number_parameters     656
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.65792(2) 0.55997(2) 0.27372(2) 0.01716(6) Uani 1 1 d . . . . .
U1 U 0.52338(2) 0.80777(2) 0.20641(2) 0.01984(6) Uani 1 1 d . . . . .
K1 K 1.0000 0.5000 0.0000 0.0224(4) Uani 1 2 d S . P . .
Si9 Si 0.46164(15) 0.49117(11) 0.19965(7) 0.0208(4) Uani 1 1 d . . . . .
Si5 Si 0.57625(15) 0.72350(11) 0.36789(7) 0.0223(4) Uani 1 1 d . . . . .
Si10 Si 0.41956(16) 0.48091(11) 0.32786(8) 0.0242(4) Uani 1 1 d . . . . .
Si6 Si 0.79871(16) 0.55881(12) 0.40750(7) 0.0236(4) Uani 1 1 d . . . . .
Si1 Si 0.41765(16) 0.84841(12) 0.07173(8) 0.0244(4) Uani 1 1 d . . . . .
Si8 Si 0.85846(16) 0.31555(12) 0.24758(8) 0.0263(4) Uani 1 1 d . . . . .
Si3 Si 0.51782(17) 1.03679(12) 0.21419(8) 0.0278(4) Uani 1 1 d . . . . .
Si4 Si 0.76010(17) 0.90839(13) 0.17709(8) 0.0279(4) Uani 1 1 d . . . . .
Si2 Si 0.22295(16) 0.88721(12) 0.16298(8) 0.0257(4) Uani 1 1 d . . . . .
Si7 Si 0.94210(16) 0.48479(13) 0.21033(8) 0.0273(4) Uani 1 1 d . . . . .
K2 K 1.0000 1.0000 0.5000 0.0776(12) Uani 1 2 d S . P . .
O4 O 1.1797(4) 0.8187(3) 0.49251(18) 0.0296(11) Uani 1 1 d . . . . .
O2 O 0.9689(4) 0.3232(3) 0.03185(18) 0.0239(10) Uani 1 1 d . . . . .
O3 O 0.7882(4) 0.4791(3) -0.02211(18) 0.0272(10) Uani 1 1 d . . . . .
O6 O 0.8287(4) 1.0641(3) 0.41900(18) 0.0278(10) Uani 1 1 d . . . . .
O1 O 1.1918(4) 0.3353(3) 0.03255(18) 0.0267(10) Uani 1 1 d . . . . .
O5 O 0.9827(4) 0.8685(3) 0.42883(19) 0.0326(11) Uani 1 1 d . . . . .
N6 N 0.6446(4) 0.6732(3) 0.2046(2) 0.0209(11) Uani 1 1 d . . . . .
N3 N 0.6898(4) 0.6144(3) 0.3598(2) 0.0206(11) Uani 1 1 d . . . . .
N2 N 0.6146(4) 0.9255(3) 0.1966(2) 0.0223(11) Uani 1 1 d . . . . .
N5 N 0.4961(4) 0.5050(3) 0.2665(2) 0.0187(11) Uani 1 1 d . . . . .
N1 N 0.3705(4) 0.8508(3) 0.1424(2) 0.0204(11) Uani 1 1 d . . . . .
N4 N 0.8381(4) 0.4386(3) 0.2429(2) 0.0213(11) Uani 1 1 d . . . . .
C12 C 0.4794(5) 0.7460(4) 0.3072(3) 0.0236(14) Uani 1 1 d . . . . .
H57 H 0.4018 0.7927 0.3194 0.028 Uiso 1 1 calc R U . . .
H59 H 0.4678 0.6835 0.3045 0.028 Uiso 1 1 calc R U . . .
C41 C 1.2409(6) 0.7821(5) 0.5436(3) 0.0339(17) Uani 1 1 d . . . . .
H40 H 1.3122 0.7244 0.5365 0.041 Uiso 1 1 calc R U . . .
H39 H 1.1896 0.7616 0.5735 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5086(6) 0.4689(5) 0.3907(3) 0.0352(17) Uani 1 1 d . . . . .
H63 H 0.5833 0.4141 0.3873 0.053 Uiso 1 1 calc R U . . .
H64 H 0.4645 0.4569 0.4259 0.053 Uiso 1 1 calc R U . . .
H48 H 0.5244 0.5295 0.3917 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5714(7) 0.5137(5) 0.1438(3) 0.0376(17) Uani 1 1 d . . . . .
H14 H 0.5633 0.5828 0.1407 0.056 Uiso 1 1 calc R U . . .
H12 H 0.5570 0.4970 0.1070 0.056 Uiso 1 1 calc R U . . .
H13 H 0.6514 0.4729 0.1546 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8967(6) 0.4354(4) 0.3868(3) 0.0308(15) Uani 1 1 d . . . . .
H49 H 0.8489 0.3951 0.3837 0.046 Uiso 1 1 calc R U . . .
H47 H 0.9543 0.4035 0.4159 0.046 Uiso 1 1 calc R U . . .
H50 H 0.9381 0.4429 0.3500 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0734(6) 0.2387(4) 0.0313(3) 0.0308(16) Uani 1 1 d . . . . .
H74 H 1.1025 0.2261 -0.0085 0.037 Uiso 1 1 calc R U . . .
H77 H 1.0565 0.1808 0.0501 0.037 Uiso 1 1 calc R U . . .
C42 C 1.1495(7) 0.7463(5) 0.4693(3) 0.0383(18) Uani 1 1 d . . . . .
H41 H 1.0968 0.7229 0.4969 0.046 Uiso 1 1 calc R U . . .
H42 H 1.2215 0.6897 0.4614 0.046 Uiso 1 1 calc R U . . .
C21 C 1.2830(6) 0.3538(5) 0.0576(3) 0.0323(16) Uani 1 1 d . . . . .
H105 H 1.3540 0.2937 0.0605 0.039 Uiso 1 1 calc R U . . .
H96 H 1.2565 0.3740 0.0965 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2020(6) 0.8440(5) 0.2399(3) 0.0346(16) Uani 1 1 d . . . . .
H81 H 0.2398 0.7726 0.2455 0.052 Uiso 1 1 calc R U . . .
H82 H 0.1176 0.8622 0.2504 0.052 Uiso 1 1 calc R U . . .
H92 H 0.2377 0.8745 0.2639 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1348(6) 0.8413(5) 0.1204(3) 0.0369(17) Uani 1 1 d . . . . .
H89 H 0.1365 0.8688 0.0806 0.055 Uiso 1 1 calc R U . . .
H80 H 0.0531 0.8614 0.1361 0.055 Uiso 1 1 calc R U . . .
H79 H 0.1686 0.7698 0.1223 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8291(6) 0.8016(5) 0.1348(3) 0.0350(16) Uani 1 1 d . . . . .
H85 H 0.8047 0.7472 0.1519 0.053 Uiso 1 1 calc R U . . .
H86 H 0.9151 0.7816 0.1346 0.053 Uiso 1 1 calc R U . . .
H109 H 0.8038 0.8197 0.0956 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8739(6) 0.3085(5) 0.0079(3) 0.0360(17) Uani 1 1 d . . . . .
H97 H 0.8582 0.2514 0.0287 0.043 Uiso 1 1 calc R U . . .
H11 H 0.8937 0.2962 -0.0327 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9374(6) 0.5945(5) 0.2448(3) 0.0308(15) Uani 1 1 d . . . . .
H108 H 0.8567 0.6421 0.2456 0.046 Uiso 1 1 calc R U . . .
H107 H 0.9902 0.6246 0.2230 0.046 Uiso 1 1 calc R U . . .
H56 H 0.9629 0.5743 0.2839 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6883(6) 0.5663(5) -0.0208(3) 0.0324(16) Uani 1 1 d . . . . .
H83 H 0.6680 0.5843 0.0188 0.039 Uiso 1 1 calc R U . . .
H4 H 0.6199 0.5566 -0.0352 0.039 Uiso 1 1 calc R U . . .
C34 C 0.7377(6) 0.2904(4) 0.2940(3) 0.0301(16) Uani 1 1 d . . . . .
H61 H 0.7368 0.3108 0.3320 0.045 Uiso 1 1 calc R U . . .
H67 H 0.7512 0.2201 0.2971 0.045 Uiso 1 1 calc R U . . .
H68 H 0.6618 0.3269 0.2772 0.045 Uiso 1 1 calc R U . . .
C32 C 1.1635(6) 0.2556(4) 0.0619(3) 0.0314(16) Uani 1 1 d . . . . .
H95 H 1.1331 0.2705 0.1013 0.038 Uiso 1 1 calc R U . . .
H106 H 1.2351 0.1960 0.0641 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8484(6) 0.8862(6) 0.2413(3) 0.0401(18) Uani 1 1 d . . . . .
H26 H 0.8171 0.9432 0.2634 0.060 Uiso 1 1 calc R U . . .
H87 H 0.9309 0.8756 0.2291 0.060 Uiso 1 1 calc R U . . .
H29 H 0.8434 0.8282 0.2650 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7665(6) 0.4007(4) 0.0131(3) 0.0321(16) Uani 1 1 d . . . . .
H9 H 0.6963 0.3910 0.0008 0.039 Uiso 1 1 calc R U . . .
H10 H 0.7515 0.4163 0.0533 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5797(6) 0.8223(5) 0.0666(3) 0.0295(15) Uani 1 1 d . . . . .
H84 H 0.5959 0.8759 0.0808 0.044 Uiso 1 1 calc R U . . .
H8 H 0.6090 0.8164 0.0267 0.044 Uiso 1 1 calc R U . . .
H7 H 0.6193 0.7610 0.0897 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0886(6) 0.7907(5) 0.4153(3) 0.0339(17) Uani 1 1 d . . . . .
H46A H 1.1402 0.8160 0.3882 0.041 Uiso 1 1 calc R U . . .
H34 H 1.0702 0.7408 0.3974 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8018(6) 0.9872(5) 0.3989(3) 0.0363(17) Uani 1 1 d . . . . .
H36 H 0.7501 1.0135 0.3664 0.044 Uiso 1 1 calc R U . . .
H38 H 0.7596 0.9586 0.4297 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9192(7) 0.5192(5) 0.1325(3) 0.0402(19) Uani 1 1 d . . . . .
H23A H 0.9279 0.4608 0.1139 0.060 Uiso 1 1 calc R U . . .
H23B H 0.9778 0.5474 0.1155 0.060 Uiso 1 1 calc R U . . .
H23C H 0.8399 0.5675 0.1273 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3490(7) 0.9674(5) 0.0274(3) 0.0379(17) Uani 1 1 d . . . . .
H110 H 0.2639 0.9824 0.0272 0.057 Uiso 1 1 calc R U . . .
H103 H 0.3835 0.9621 -0.0117 0.057 Uiso 1 1 calc R U . . .
H88 H 0.3639 1.0198 0.0437 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8968(6) 0.6309(5) 0.4127(3) 0.0334(16) Uani 1 1 d . . . . .
H52 H 0.9253 0.6486 0.3743 0.050 Uiso 1 1 calc R U . . .
H45 H 0.9641 0.5911 0.4353 0.050 Uiso 1 1 calc R U . . .
H51 H 0.8522 0.6905 0.4311 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2726(6) 0.5795(5) 0.3405(3) 0.0384(18) Uani 1 1 d . . . . .
H58 H 0.2840 0.6419 0.3419 0.058 Uiso 1 1 calc R U . . .
H102 H 0.2356 0.5626 0.3769 0.058 Uiso 1 1 calc R U . . .
H111 H 0.2218 0.5855 0.3095 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7250(6) 1.1401(4) 0.4370(3) 0.0302(15) Uani 1 1 d . . . . .
H99 H 0.6822 1.1137 0.4685 0.036 Uiso 1 1 calc R U . . .
H98 H 0.6722 1.1674 0.4049 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5747(7) 1.0977(5) 0.2642(3) 0.0366(18) Uani 1 1 d . . . . .
H25 H 0.5933 1.0559 0.3001 0.055 Uiso 1 1 calc R U . . .
H24 H 0.5144 1.1609 0.2717 0.055 Uiso 1 1 calc R U . . .
H23 H 0.6461 1.1081 0.2468 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6260(6) 0.8312(4) 0.3649(3) 0.0345(17) Uani 1 1 d . . . . .
H33 H 0.6783 0.8213 0.3960 0.052 Uiso 1 1 calc R U . . .
H32 H 0.5572 0.8909 0.3690 0.052 Uiso 1 1 calc R U . . .
H31 H 0.6685 0.8374 0.3282 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7411(7) 0.5353(5) 0.4824(3) 0.0367(17) Uani 1 1 d . . . . .
H44 H 0.7027 0.5976 0.4991 0.055 Uiso 1 1 calc R U . . .
H43 H 0.8067 0.4934 0.5055 0.055 Uiso 1 1 calc R U . . .
H46 H 0.6839 0.5026 0.4817 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9974(7) 0.2313(5) 0.2818(4) 0.050(2) Uani 1 1 d . . . . .
H66 H 1.0657 0.2283 0.2556 0.074 Uiso 1 1 calc R U . . .
H65 H 0.9934 0.1656 0.2904 0.074 Uiso 1 1 calc R U . . .
H60 H 1.0054 0.2562 0.3173 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3890(7) 0.3635(5) 0.3331(3) 0.045(2) Uani 1 1 d . . . . .
H101 H 0.3284 0.3703 0.3067 0.068 Uiso 1 1 calc R U . . .
H100 H 0.3611 0.3491 0.3722 0.068 Uiso 1 1 calc R U . . .
H70 H 0.4615 0.3101 0.3232 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3931(6) 0.7514(5) 0.0350(3) 0.0352(17) Uani 1 1 d . . . . .
H1 H 0.4254 0.6879 0.0573 0.053 Uiso 1 1 calc R U . . .
H2 H 0.4327 0.7481 -0.0032 0.053 Uiso 1 1 calc R U . . .
H3 H 0.3084 0.7676 0.0316 0.053 Uiso 1 1 calc R U . . .
C39 C 0.9146(6) 0.9099(5) 0.3804(3) 0.0375(17) Uani 1 1 d . . . . .
H37 H 0.8971 0.8585 0.3636 0.045 Uiso 1 1 calc R U . . .
H35 H 0.9590 0.9392 0.3512 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4618(7) 1.1247(5) 0.1504(3) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.5228 1.1507 0.1340 0.065 Uiso 1 1 calc R U . . .
H22 H 0.3913 1.1787 0.1619 0.065 Uiso 1 1 calc R U . . .
H21 H 0.4419 1.0909 0.1219 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1478(7) 1.0248(5) 0.1560(4) 0.044(2) Uani 1 1 d . . . . .
H104 H 0.1871 1.0539 0.1790 0.066 Uiso 1 1 calc R U . . .
H91 H 0.0649 1.0416 0.1694 0.066 Uiso 1 1 calc R U . . .
H90 H 0.1525 1.0502 0.1159 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4883(6) 0.7252(5) 0.4383(3) 0.0403(18) Uani 1 1 d . . . . .
H55 H 0.4652 0.6672 0.4445 0.060 Uiso 1 1 calc R U . . .
H54 H 0.4175 0.7843 0.4376 0.060 Uiso 1 1 calc R U . . .
H53 H 0.5366 0.7249 0.4693 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4670(7) 0.3647(4) 0.1899(3) 0.0379(18) Uani 1 1 d . . . . .
H73 H 0.5422 0.3166 0.2024 0.057 Uiso 1 1 calc R U . . .
H72 H 0.4595 0.3600 0.1496 0.057 Uiso 1 1 calc R U . . .
H71 H 0.4020 0.3514 0.2127 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3132(7) 0.5777(5) 0.1786(3) 0.046(2) Uani 1 1 d . . . . .
H78 H 0.2992 0.5668 0.1403 0.069 Uiso 1 1 calc R U . . .
H5 H 0.3102 0.6452 0.1788 0.069 Uiso 1 1 calc R U . . .
H6 H 0.2525 0.5665 0.2058 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8587(7) 0.2704(5) 0.1767(3) 0.0371(17) Uani 1 1 d . . . . .
H75 H 0.7822 0.3052 0.1600 0.056 Uiso 1 1 calc R U . . .
H69 H 0.8729 0.2001 0.1819 0.056 Uiso 1 1 calc R U . . .
H76 H 0.9212 0.2825 0.1511 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7793(7) 1.0171(6) 0.1323(4) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.7329 1.0320 0.0985 0.073 Uiso 1 1 calc R U . . .
H20 H 0.8628 1.0022 0.1205 0.073 Uiso 1 1 calc R U . . .
H19 H 0.7523 1.0738 0.1547 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3852(6) 1.0187(5) 0.2531(3) 0.0412(19) Uani 1 1 d . . . . .
H30 H 0.3489 0.9892 0.2287 0.062 Uiso 1 1 calc R U . . .
H27 H 0.3283 1.0821 0.2628 0.062 Uiso 1 1 calc R U . . .
H28 H 0.4089 0.9753 0.2881 0.062 Uiso 1 1 calc R U . . .
C20 C 1.0995(6) 0.3996(6) 0.2158(4) 0.050(2) Uani 1 1 d . . . . .
H62 H 1.1172 0.3812 0.2561 0.076 Uiso 1 1 calc R U . . .
H94 H 1.1522 0.4324 0.1970 0.076 Uiso 1 1 calc R U . . .
H93 H 1.1109 0.3406 0.1971 0.076 Uiso 1 1 calc R U . . .
O7 O 0.8231(6) 0.8989(5) 0.5577(3) 0.091(2) Uiso 1 1 d D . . . .
C102 C 0.8025(10) 0.8131(8) 0.5468(6) 0.126(4) Uiso 1 1 d D . . . .
H10A H 0.8298 0.7610 0.5785 0.152 Uiso 1 1 calc R U . . .
H10B H 0.8455 0.7883 0.5110 0.152 Uiso 1 1 calc R U . . .
C104 C 0.8298(12) 0.9951(9) 0.6256(5) 0.119(3) Uiso 1 1 d D . . . .
H10C H 0.9142 0.9666 0.6151 0.179 Uiso 1 1 calc R U . . .
H10D H 0.8189 1.0007 0.6668 0.179 Uiso 1 1 calc R U . . .
H10E H 0.7969 1.0601 0.6051 0.179 Uiso 1 1 calc R U . . .
C101 C 0.6720(9) 0.8420(9) 0.5419(6) 0.119(3) Uiso 1 1 d D . . . .
H10F H 0.6310 0.8627 0.5784 0.179 Uiso 1 1 calc R U . . .
H10G H 0.6544 0.7859 0.5322 0.179 Uiso 1 1 calc R U . . .
H10H H 0.6455 0.8962 0.5120 0.179 Uiso 1 1 calc R U . . .
C103 C 0.7673(12) 0.9298(10) 0.6101(5) 0.126(4) Uiso 1 1 d D . . . .
H10I H 0.7772 0.8735 0.6392 0.152 Uiso 1 1 calc R U . . .
H10J H 0.6821 0.9668 0.6062 0.152 Uiso 1 1 calc R U . . .


_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 N6 2.160(5) . ?
Th1 N3 2.389(5) . ?
Th1 N4 2.395(5) . ?
Th1 N5 2.408(5) . ?
Th1 C12 2.962(5) . ?
Th1 Si5 3.3023(16) . ?
Th1 Si7 3.4821(18) . ?
Th1 U1 3.6449(6) . ?
U1 N6 2.002(4) . ?
U1 N2 2.349(5) . ?
U1 N1 2.366(5) . ?
U1 C12 2.525(6) . ?
U1 Si3 3.3712(17) . ?
U1 Si1 3.4501(18) . ?
K1 O2 2.765(4) 2_765 ?
K1 O2 2.765(4) . ?
K1 O1 2.780(4) 2_765 ?
K1 O1 2.780(4) . ?
K1 O3 2.805(4) . ?
K1 O3 2.805(4) 2_765 ?
K1 C23 3.210(6) 2_765 ?
Si9 N5 1.726(5) . ?
Si9 C26 1.869(7) . ?
Si9 C28 1.876(7) . ?
Si9 C27 1.879(6) . ?
Si5 N3 1.719(5) . ?
Si5 C12 1.864(6) . ?
Si5 C10 1.879(6) . ?
Si5 C11 1.891(7) . ?
Si10 N5 1.720(5) . ?
Si10 C35 1.873(7) . ?
Si10 C31 1.879(7) . ?
Si10 C24 1.880(6) . ?
Si6 N3 1.723(5) . ?
Si6 C19 1.874(6) . ?
Si6 C17 1.879(7) . ?
Si6 C18 1.883(7) . ?
Si1 N1 1.716(5) . ?
Si1 C6 1.864(7) . ?
Si1 C4 1.878(7) . ?
Si1 C5 1.881(7) . ?
Si8 N4 1.727(5) . ?
Si8 C34 1.869(7) . ?
Si8 C33 1.876(7) . ?
Si8 C22 1.886(7) . ?
Si3 N2 1.711(5) . ?
Si3 C7 1.869(8) . ?
Si3 C8 1.870(7) . ?
Si3 C9 1.880(7) . ?
Si4 N2 1.723(5) . ?
Si4 C15 1.858(7) . ?
Si4 C14 1.871(7) . ?
Si4 C13 1.882(7) . ?
Si2 N1 1.720(5) . ?
Si2 C1 1.872(7) . ?
Si2 C2 1.878(7) . ?
Si2 C3 1.891(7) . ?
Si7 N4 1.722(5) . ?
Si7 C23 1.868(7) . ?
Si7 C16 1.876(6) . ?
Si7 C20 1.881(7) . ?
K2 O5 2.787(4) 2_776 ?
K2 O5 2.787(4) . ?
K2 O4 2.790(4) 2_776 ?
K2 O4 2.790(4) . ?
K2 O6 2.792(4) 2_776 ?
K2 O6 2.792(4) . ?
K2 O7 3.157(7) 2_776 ?
K2 O7 3.157(7) . ?
K2 C104 3.469(13) 2_776 ?
O4 C41 1.423(7) . ?
O4 C42 1.425(8) . ?
O2 C30 1.424(7) . ?
O2 C29 1.427(8) . ?
O3 C25 1.418(7) . ?
O3 C36 1.427(8) . ?
O6 C37 1.424(7) . ?
O6 C38 1.427(8) . ?
O1 C32 1.423(7) . ?
O1 C21 1.426(8) . ?
O5 C39 1.418(8) . ?
O5 C40 1.423(7) . ?
C12 H57 0.9900 . ?
C12 H59 0.9900 . ?
C41 C37 1.482(9) 2_776 ?
C41 H40 0.9900 . ?
C41 H39 0.9900 . ?
C35 H63 0.9800 . ?
C35 H64 0.9800 . ?
C35 H48 0.9800 . ?
C28 H14 0.9800 . ?
C28 H12 0.9800 . ?
C28 H13 0.9800 . ?
C19 H49 0.9800 . ?
C19 H47 0.9800 . ?
C19 H50 0.9800 . ?
C30 C32 1.475(10) . ?
C30 H74 0.9900 . ?
C30 H77 0.9900 . ?
C42 C40 1.494(10) . ?
C42 H41 0.9900 . ?
C42 H42 0.9900 . ?
C21 C25 1.499(9) 2_765 ?
C21 H105 0.9900 . ?
C21 H96 0.9900 . ?
C2 H81 0.9800 . ?
C2 H82 0.9800 . ?
C2 H92 0.9800 . ?
C1 H89 0.9800 . ?
C1 H80 0.9800 . ?
C1 H79 0.9800 . ?
C15 H85 0.9800 . ?
C15 H86 0.9800 . ?
C15 H109 0.9800 . ?
C29 C36 1.517(9) . ?
C29 H97 0.9900 . ?
C29 H11 0.9900 . ?
C16 H108 0.9800 . ?
C16 H107 0.9800 . ?
C16 H56 0.9800 . ?
C25 C21 1.500(9) 2_765 ?
C25 H83 0.9900 . ?
C25 H4 0.9900 . ?
C34 H61 0.9800 . ?
C34 H67 0.9800 . ?
C34 H68 0.9800 . ?
C32 H95 0.9900 . ?
C32 H106 0.9900 . ?
C14 H26 0.9800 . ?
C14 H87 0.9800 . ?
C14 H29 0.9800 . ?
C36 H9 0.9900 . ?
C36 H10 0.9900 . ?
C6 H84 0.9800 . ?
C6 H8 0.9800 . ?
C6 H7 0.9800 . ?
C40 H46A 0.9900 . ?
C40 H34 0.9900 . ?
C38 C39 1.503(9) . ?
C38 H36 0.9900 . ?
C38 H38 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 H110 0.9800 . ?
C4 H103 0.9800 . ?
C4 H88 0.9800 . ?
C17 H52 0.9800 . ?
C17 H45 0.9800 . ?
C17 H51 0.9800 . ?
C24 H58 0.9800 . ?
C24 H102 0.9800 . ?
C24 H111 0.9800 . ?
C37 C41 1.482(9) 2_776 ?
C37 H99 0.9900 . ?
C37 H98 0.9900 . ?
C9 H25 0.9800 . ?
C9 H24 0.9800 . ?
C9 H23 0.9800 . ?
C10 H33 0.9800 . ?
C10 H32 0.9800 . ?
C10 H31 0.9800 . ?
C18 H44 0.9800 . ?
C18 H43 0.9800 . ?
C18 H46 0.9800 . ?
C22 H66 0.9800 . ?
C22 H65 0.9800 . ?
C22 H60 0.9800 . ?
C31 H101 0.9800 . ?
C31 H100 0.9800 . ?
C31 H70 0.9800 . ?
C5 H1 0.9800 . ?
C5 H2 0.9800 . ?
C5 H3 0.9800 . ?
C39 H37 0.9900 . ?
C39 H35 0.9900 . ?
C8 H18 0.9800 . ?
C8 H22 0.9800 . ?
C8 H21 0.9800 . ?
C3 H104 0.9800 . ?
C3 H91 0.9800 . ?
C3 H90 0.9800 . ?
C11 H55 0.9800 . ?
C11 H54 0.9800 . ?
C11 H53 0.9800 . ?
C27 H73 0.9800 . ?
C27 H72 0.9800 . ?
C27 H71 0.9800 . ?
C26 H78 0.9800 . ?
C26 H5 0.9800 . ?
C26 H6 0.9800 . ?
C33 H75 0.9800 . ?
C33 H69 0.9800 . ?
C33 H76 0.9800 . ?
C13 H17 0.9800 . ?
C13 H20 0.9800 . ?
C13 H19 0.9800 . ?
C7 H30 0.9800 . ?
C7 H27 0.9800 . ?
C7 H28 0.9800 . ?
C20 H62 0.9800 . ?
C20 H94 0.9800 . ?
C20 H93 0.9800 . ?
O7 C103 1.401(9) . ?
O7 C102 1.427(9) . ?
C102 C101 1.502(8) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C104 C103 1.515(10) . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?

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
N6 Th1 N3 109.39(17) . . ?
N6 Th1 N4 99.33(17) . . ?
N3 Th1 N4 108.38(16) . . ?
N6 Th1 N5 106.15(18) . . ?
N3 Th1 N5 121.82(16) . . ?
N4 Th1 N5 109.44(16) . . ?
N6 Th1 C12 70.93(17) . . ?
N3 Th1 C12 64.12(16) . . ?
N4 Th1 C12 163.05(17) . . ?
N5 Th1 C12 86.91(16) . . ?
N6 Th1 Si5 90.98(13) . . ?
N3 Th1 Si5 30.04(11) . . ?
N4 Th1 Si5 136.54(12) . . ?
N5 Th1 Si5 107.84(11) . . ?
C12 Th1 Si5 34.08(12) . . ?
N6 Th1 Si7 77.78(13) . . ?
N3 Th1 Si7 100.91(12) . . ?
N4 Th1 Si7 26.74(12) . . ?
N5 Th1 Si7 130.94(11) . . ?
C12 Th1 Si7 136.77(13) . . ?
Si5 Th1 Si7 121.10(4) . . ?
N6 Th1 U1 27.69(12) . . ?
N3 Th1 U1 93.58(11) . . ?
N4 Th1 U1 126.66(12) . . ?
N5 Th1 U1 97.52(11) . . ?
C12 Th1 U1 43.42(12) . . ?
Si5 Th1 U1 68.24(3) . . ?
Si7 Th1 U1 103.06(3) . . ?
N6 U1 N2 110.44(19) . . ?
N6 U1 N1 116.48(18) . . ?
N2 U1 N1 110.82(16) . . ?
N6 U1 C12 83.60(18) . . ?
N2 U1 C12 116.28(18) . . ?
N1 U1 C12 116.74(19) . . ?
N6 U1 Si3 137.54(15) . . ?
N2 U1 Si3 28.22(13) . . ?
N1 U1 Si3 96.58(11) . . ?
C12 U1 Si3 105.50(13) . . ?
N6 U1 Si1 101.52(14) . . ?
N2 U1 Si1 98.55(12) . . ?
N1 U1 Si1 26.93(12) . . ?
C12 U1 Si1 140.72(15) . . ?
Si3 U1 Si1 96.66(4) . . ?
N6 U1 Th1 30.09(14) . . ?
N2 U1 Th1 123.53(12) . . ?
N1 U1 Th1 122.77(11) . . ?
C12 U1 Th1 53.74(12) . . ?
Si3 U1 Th1 140.16(3) . . ?
Si1 U1 Th1 120.96(3) . . ?
O2 K1 O2 180.00(16) 2_765 . ?
O2 K1 O1 60.25(12) 2_765 2_765 ?
O2 K1 O1 119.75(12) . 2_765 ?
O2 K1 O1 119.75(12) 2_765 . ?
O2 K1 O1 60.25(12) . . ?
O1 K1 O1 180.0 2_765 . ?
O2 K1 O3 119.34(12) 2_765 . ?
O2 K1 O3 60.66(12) . . ?
O1 K1 O3 60.29(12) 2_765 . ?
O1 K1 O3 119.71(12) . . ?
O2 K1 O3 60.66(12) 2_765 2_765 ?
O2 K1 O3 119.34(12) . 2_765 ?
O1 K1 O3 119.71(12) 2_765 2_765 ?
O1 K1 O3 60.29(12) . 2_765 ?
O3 K1 O3 180.0 . 2_765 ?
O2 K1 C23 78.75(15) 2_765 2_765 ?
O2 K1 C23 101.25(15) . 2_765 ?
O1 K1 C23 88.49(17) 2_765 2_765 ?
O1 K1 C23 91.52(17) . 2_765 ?
O3 K1 C23 88.84(17) . 2_765 ?
O3 K1 C23 91.16(17) 2_765 2_765 ?
N5 Si9 C26 113.3(3) . . ?
N5 Si9 C28 110.5(3) . . ?
C26 Si9 C28 106.7(4) . . ?
N5 Si9 C27 114.7(3) . . ?
C26 Si9 C27 106.9(4) . . ?
C28 Si9 C27 104.1(3) . . ?
N3 Si5 C12 107.0(3) . . ?
N3 Si5 C10 113.6(3) . . ?
C12 Si5 C10 107.2(3) . . ?
N3 Si5 C11 113.6(3) . . ?
C12 Si5 C11 110.5(3) . . ?
C10 Si5 C11 104.8(3) . . ?
N3 Si5 Th1 44.10(17) . . ?
C12 Si5 Th1 62.91(17) . . ?
C10 Si5 Th1 124.9(2) . . ?
C11 Si5 Th1 130.0(2) . . ?
N5 Si10 C35 109.1(3) . . ?
N5 Si10 C31 115.5(3) . . ?
C35 Si10 C31 105.1(4) . . ?
N5 Si10 C24 113.8(3) . . ?
C35 Si10 C24 107.0(3) . . ?
C31 Si10 C24 105.7(3) . . ?
N3 Si6 C19 111.1(3) . . ?
N3 Si6 C17 113.3(3) . . ?
C19 Si6 C17 106.8(3) . . ?
N3 Si6 C18 113.9(3) . . ?
C19 Si6 C18 104.9(3) . . ?
C17 Si6 C18 106.2(3) . . ?
N1 Si1 C6 108.4(3) . . ?
N1 Si1 C4 113.9(3) . . ?
C6 Si1 C4 106.6(3) . . ?
N1 Si1 C5 114.4(3) . . ?
C6 Si1 C5 106.6(3) . . ?
C4 Si1 C5 106.5(3) . . ?
N1 Si1 U1 38.63(17) . . ?
C6 Si1 U1 69.9(2) . . ?
C4 Si1 U1 129.1(2) . . ?
C5 Si1 U1 123.5(2) . . ?
N4 Si8 C34 110.2(3) . . ?
N4 Si8 C33 113.2(3) . . ?
C34 Si8 C33 107.1(3) . . ?
N4 Si8 C22 115.1(3) . . ?
C34 Si8 C22 103.9(3) . . ?
C33 Si8 C22 106.6(3) . . ?
N2 Si3 C7 108.6(3) . . ?
N2 Si3 C8 113.0(3) . . ?
C7 Si3 C8 105.8(4) . . ?
N2 Si3 C9 114.8(3) . . ?
C7 Si3 C9 105.0(4) . . ?
C8 Si3 C9 109.0(3) . . ?
N2 Si3 U1 40.49(17) . . ?
C7 Si3 U1 69.3(2) . . ?
C8 Si3 U1 115.1(2) . . ?
C9 Si3 U1 135.4(2) . . ?
N2 Si4 C15 111.8(3) . . ?
N2 Si4 C14 111.0(3) . . ?
C15 Si4 C14 107.4(3) . . ?
N2 Si4 C13 112.7(3) . . ?
C15 Si4 C13 106.7(4) . . ?
C14 Si4 C13 106.9(4) . . ?
N1 Si2 C1 114.2(3) . . ?
N1 Si2 C2 110.4(3) . . ?
C1 Si2 C2 107.4(3) . . ?
N1 Si2 C3 112.8(3) . . ?
C1 Si2 C3 104.8(3) . . ?
C2 Si2 C3 106.7(3) . . ?
N4 Si7 C23 111.4(3) . . ?
N4 Si7 C16 110.5(3) . . ?
C23 Si7 C16 109.4(3) . . ?
N4 Si7 C20 115.1(3) . . ?
C23 Si7 C20 106.1(4) . . ?
C16 Si7 C20 103.9(3) . . ?
N4 Si7 Th1 38.74(15) . . ?
C23 Si7 Th1 104.0(3) . . ?
C16 Si7 Th1 78.4(2) . . ?
C20 Si7 Th1 146.9(3) . . ?
O5 K2 O5 180.0 2_776 . ?
O5 K2 O4 59.68(13) 2_776 2_776 ?
O5 K2 O4 120.32(13) . 2_776 ?
O5 K2 O4 120.32(13) 2_776 . ?
O5 K2 O4 59.68(13) . . ?
O4 K2 O4 180.0 2_776 . ?
O5 K2 O6 60.45(12) 2_776 2_776 ?
O5 K2 O6 119.55(12) . 2_776 ?
O4 K2 O6 118.81(12) 2_776 2_776 ?
O4 K2 O6 61.19(12) . 2_776 ?
O5 K2 O6 119.55(12) 2_776 . ?
O5 K2 O6 60.45(12) . . ?
O4 K2 O6 61.19(12) 2_776 . ?
O4 K2 O6 118.81(12) . . ?
O6 K2 O6 180.0 2_776 . ?
O5 K2 O7 70.53(16) 2_776 2_776 ?
O5 K2 O7 109.47(16) . 2_776 ?
O4 K2 O7 91.24(17) 2_776 2_776 ?
O4 K2 O7 88.76(17) . 2_776 ?
O6 K2 O7 80.36(16) 2_776 2_776 ?
O6 K2 O7 99.64(16) . 2_776 ?
O5 K2 O7 109.47(16) 2_776 . ?
O5 K2 O7 70.53(16) . . ?
O4 K2 O7 88.76(17) 2_776 . ?
O4 K2 O7 91.24(17) . . ?
O6 K2 O7 99.64(16) 2_776 . ?
O6 K2 O7 80.36(16) . . ?
O7 K2 O7 180.0 2_776 . ?
O5 K2 C104 110.6(2) 2_776 2_776 ?
O5 K2 C104 69.4(2) . 2_776 ?
O4 K2 C104 109.7(2) 2_776 2_776 ?
O4 K2 C104 70.3(2) . 2_776 ?
O6 K2 C104 101.5(2) 2_776 2_776 ?
O6 K2 C104 78.5(2) . 2_776 ?
O7 K2 C104 40.11(18) 2_776 2_776 ?
O7 K2 C104 139.89(18) . 2_776 ?
C41 O4 C42 112.6(5) . . ?
C41 O4 K2 113.3(4) . . ?
C42 O4 K2 116.0(4) . . ?
C30 O2 C29 111.9(4) . . ?
C30 O2 K1 115.6(4) . . ?
C29 O2 K1 116.8(3) . . ?
C25 O3 C36 110.8(5) . . ?
C25 O3 K1 114.3(4) . . ?
C36 O3 K1 112.8(4) . . ?
C37 O6 C38 111.7(5) . . ?
C37 O6 K2 112.8(3) . . ?
C38 O6 K2 114.0(4) . . ?
C32 O1 C21 113.2(5) . . ?
C32 O1 K1 115.4(3) . . ?
C21 O1 K1 115.6(3) . . ?
C39 O5 C40 111.9(5) . . ?
C39 O5 K2 116.3(4) . . ?
C40 O5 K2 116.7(4) . . ?
U1 N6 Th1 122.2(2) . . ?
Si5 N3 Si6 124.6(3) . . ?
Si5 N3 Th1 105.9(2) . . ?
Si6 N3 Th1 129.5(2) . . ?
Si3 N2 Si4 121.3(3) . . ?
Si3 N2 U1 111.3(3) . . ?
Si4 N2 U1 127.4(3) . . ?
Si10 N5 Si9 122.5(3) . . ?
Si10 N5 Th1 119.0(2) . . ?
Si9 N5 Th1 118.5(2) . . ?
Si1 N1 Si2 121.3(3) . . ?
Si1 N1 U1 114.4(2) . . ?
Si2 N1 U1 124.2(3) . . ?
Si7 N4 Si8 122.3(3) . . ?
Si7 N4 Th1 114.5(2) . . ?
Si8 N4 Th1 123.0(3) . . ?
Si5 C12 U1 125.1(3) . . ?
Si5 C12 Th1 83.0(2) . . ?
U1 C12 Th1 82.83(16) . . ?
Si5 C12 H57 106.1 . . ?
U1 C12 H57 106.1 . . ?
Th1 C12 H57 158.7 . . ?
Si5 C12 H59 106.1 . . ?
U1 C12 H59 106.1 . . ?
Th1 C12 H59 52.4 . . ?
H57 C12 H59 106.3 . . ?
O4 C41 C37 109.1(5) . 2_776 ?
O4 C41 H40 109.9 . . ?
C37 C41 H40 109.9 2_776 . ?
O4 C41 H39 109.9 . . ?
C37 C41 H39 109.9 2_776 . ?
H40 C41 H39 108.3 . . ?
Si10 C35 H63 109.5 . . ?
Si10 C35 H64 109.5 . . ?
H63 C35 H64 109.5 . . ?
Si10 C35 H48 109.5 . . ?
H63 C35 H48 109.5 . . ?
H64 C35 H48 109.5 . . ?
Si9 C28 H14 109.5 . . ?
Si9 C28 H12 109.5 . . ?
H14 C28 H12 109.5 . . ?
Si9 C28 H13 109.5 . . ?
H14 C28 H13 109.5 . . ?
H12 C28 H13 109.5 . . ?
Si6 C19 H49 109.5 . . ?
Si6 C19 H47 109.5 . . ?
H49 C19 H47 109.5 . . ?
Si6 C19 H50 109.5 . . ?
H49 C19 H50 109.5 . . ?
H47 C19 H50 109.5 . . ?
O2 C30 C32 108.7(5) . . ?
O2 C30 H74 109.9 . . ?
C32 C30 H74 109.9 . . ?
O2 C30 H77 109.9 . . ?
C32 C30 H77 109.9 . . ?
H74 C30 H77 108.3 . . ?
O4 C42 C40 108.6(5) . . ?
O4 C42 H41 110.0 . . ?
C40 C42 H41 110.0 . . ?
O4 C42 H42 110.0 . . ?
C40 C42 H42 110.0 . . ?
H41 C42 H42 108.4 . . ?
O1 C21 C25 108.4(5) . 2_765 ?
O1 C21 H105 110.0 . . ?
C25 C21 H105 110.0 2_765 . ?
O1 C21 H96 110.0 . . ?
C25 C21 H96 110.0 2_765 . ?
H105 C21 H96 108.4 . . ?
Si2 C2 H81 109.5 . . ?
Si2 C2 H82 109.5 . . ?
H81 C2 H82 109.5 . . ?
Si2 C2 H92 109.5 . . ?
H81 C2 H92 109.5 . . ?
H82 C2 H92 109.5 . . ?
Si2 C1 H89 109.5 . . ?
Si2 C1 H80 109.5 . . ?
H89 C1 H80 109.5 . . ?
Si2 C1 H79 109.5 . . ?
H89 C1 H79 109.5 . . ?
H80 C1 H79 109.5 . . ?
Si4 C15 H85 109.5 . . ?
Si4 C15 H86 109.5 . . ?
H85 C15 H86 109.5 . . ?
Si4 C15 H109 109.5 . . ?
H85 C15 H109 109.5 . . ?
H86 C15 H109 109.5 . . ?
O2 C29 C36 107.4(5) . . ?
O2 C29 H97 110.2 . . ?
C36 C29 H97 110.2 . . ?
O2 C29 H11 110.2 . . ?
C36 C29 H11 110.2 . . ?
H97 C29 H11 108.5 . . ?
Si7 C16 H108 109.5 . . ?
Si7 C16 H107 109.5 . . ?
H108 C16 H107 109.5 . . ?
Si7 C16 H56 109.5 . . ?
H108 C16 H56 109.5 . . ?
H107 C16 H56 109.5 . . ?
O3 C25 C21 108.5(5) . 2_765 ?
O3 C25 H83 110.0 . . ?
C21 C25 H83 110.0 2_765 . ?
O3 C25 H4 110.0 . . ?
C21 C25 H4 110.0 2_765 . ?
H83 C25 H4 108.4 . . ?
Si8 C34 H61 109.5 . . ?
Si8 C34 H67 109.5 . . ?
H61 C34 H67 109.5 . . ?
Si8 C34 H68 109.5 . . ?
H61 C34 H68 109.5 . . ?
H67 C34 H68 109.5 . . ?
O1 C32 C30 109.3(5) . . ?
O1 C32 H95 109.8 . . ?
C30 C32 H95 109.8 . . ?
O1 C32 H106 109.8 . . ?
C30 C32 H106 109.8 . . ?
H95 C32 H106 108.3 . . ?
Si4 C14 H26 109.5 . . ?
Si4 C14 H87 109.5 . . ?
H26 C14 H87 109.5 . . ?
Si4 C14 H29 109.5 . . ?
H26 C14 H29 109.5 . . ?
H87 C14 H29 109.5 . . ?
O3 C36 C29 108.5(6) . . ?
O3 C36 H9 110.0 . . ?
C29 C36 H9 110.0 . . ?
O3 C36 H10 110.0 . . ?
C29 C36 H10 110.0 . . ?
H9 C36 H10 108.4 . . ?
Si1 C6 H84 109.5 . . ?
Si1 C6 H8 109.5 . . ?
H84 C6 H8 109.5 . . ?
Si1 C6 H7 109.5 . . ?
H84 C6 H7 109.5 . . ?
H8 C6 H7 109.5 . . ?
O5 C40 C42 108.3(5) . . ?
O5 C40 H46A 110.0 . . ?
C42 C40 H46A 110.0 . . ?
O5 C40 H34 110.0 . . ?
C42 C40 H34 110.0 . . ?
H46A C40 H34 108.4 . . ?
O6 C38 C39 109.0(6) . . ?
O6 C38 H36 109.9 . . ?
C39 C38 H36 109.9 . . ?
O6 C38 H38 109.9 . . ?
C39 C38 H38 109.9 . . ?
H36 C38 H38 108.3 . . ?
Si7 C23 H23A 109.5 . . ?
Si7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C4 H110 109.5 . . ?
Si1 C4 H103 109.5 . . ?
H110 C4 H103 109.5 . . ?
Si1 C4 H88 109.5 . . ?
H110 C4 H88 109.5 . . ?
H103 C4 H88 109.5 . . ?
Si6 C17 H52 109.5 . . ?
Si6 C17 H45 109.5 . . ?
H52 C17 H45 109.5 . . ?
Si6 C17 H51 109.5 . . ?
H52 C17 H51 109.5 . . ?
H45 C17 H51 109.5 . . ?
Si10 C24 H58 109.5 . . ?
Si10 C24 H102 109.5 . . ?
H58 C24 H102 109.5 . . ?
Si10 C24 H111 109.5 . . ?
H58 C24 H111 109.5 . . ?
H102 C24 H111 109.5 . . ?
O6 C37 C41 108.9(6) . 2_776 ?
O6 C37 H99 109.9 . . ?
C41 C37 H99 109.9 2_776 . ?
O6 C37 H98 109.9 . . ?
C41 C37 H98 109.9 2_776 . ?
H99 C37 H98 108.3 . . ?
Si3 C9 H25 109.5 . . ?
Si3 C9 H24 109.5 . . ?
H25 C9 H24 109.5 . . ?
Si3 C9 H23 109.5 . . ?
H25 C9 H23 109.5 . . ?
H24 C9 H23 109.5 . . ?
Si5 C10 H33 109.5 . . ?
Si5 C10 H32 109.5 . . ?
H33 C10 H32 109.5 . . ?
Si5 C10 H31 109.5 . . ?
H33 C10 H31 109.5 . . ?
H32 C10 H31 109.5 . . ?
Si6 C18 H44 109.5 . . ?
Si6 C18 H43 109.5 . . ?
H44 C18 H43 109.5 . . ?
Si6 C18 H46 109.5 . . ?
H44 C18 H46 109.5 . . ?
H43 C18 H46 109.5 . . ?
Si8 C22 H66 109.5 . . ?
Si8 C22 H65 109.5 . . ?
H66 C22 H65 109.5 . . ?
Si8 C22 H60 109.5 . . ?
H66 C22 H60 109.5 . . ?
H65 C22 H60 109.5 . . ?
Si10 C31 H101 109.5 . . ?
Si10 C31 H100 109.5 . . ?
H101 C31 H100 109.5 . . ?
Si10 C31 H70 109.5 . . ?
H101 C31 H70 109.5 . . ?
H100 C31 H70 109.5 . . ?
Si1 C5 H1 109.5 . . ?
Si1 C5 H2 109.5 . . ?
H1 C5 H2 109.5 . . ?
Si1 C5 H3 109.5 . . ?
H1 C5 H3 109.5 . . ?
H2 C5 H3 109.5 . . ?
O5 C39 C38 108.6(6) . . ?
O5 C39 H37 110.0 . . ?
C38 C39 H37 110.0 . . ?
O5 C39 H35 110.0 . . ?
C38 C39 H35 110.0 . . ?
H37 C39 H35 108.4 . . ?
Si3 C8 H18 109.5 . . ?
Si3 C8 H22 109.5 . . ?
H18 C8 H22 109.5 . . ?
Si3 C8 H21 109.5 . . ?
H18 C8 H21 109.5 . . ?
H22 C8 H21 109.5 . . ?
Si2 C3 H104 109.5 . . ?
Si2 C3 H91 109.5 . . ?
H104 C3 H91 109.5 . . ?
Si2 C3 H90 109.5 . . ?
H104 C3 H90 109.5 . . ?
H91 C3 H90 109.5 . . ?
Si5 C11 H55 109.5 . . ?
Si5 C11 H54 109.5 . . ?
H55 C11 H54 109.5 . . ?
Si5 C11 H53 109.5 . . ?
H55 C11 H53 109.5 . . ?
H54 C11 H53 109.5 . . ?
Si9 C27 H73 109.5 . . ?
Si9 C27 H72 109.5 . . ?
H73 C27 H72 109.5 . . ?
Si9 C27 H71 109.5 . . ?
H73 C27 H71 109.5 . . ?
H72 C27 H71 109.5 . . ?
Si9 C26 H78 109.5 . . ?
Si9 C26 H5 109.5 . . ?
H78 C26 H5 109.5 . . ?
Si9 C26 H6 109.5 . . ?
H78 C26 H6 109.5 . . ?
H5 C26 H6 109.5 . . ?
Si8 C33 H75 109.5 . . ?
Si8 C33 H69 109.5 . . ?
H75 C33 H69 109.5 . . ?
Si8 C33 H76 109.5 . . ?
H75 C33 H76 109.5 . . ?
H69 C33 H76 109.5 . . ?
Si4 C13 H17 109.5 . . ?
Si4 C13 H20 109.5 . . ?
H17 C13 H20 109.5 . . ?
Si4 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H20 C13 H19 109.5 . . ?
Si3 C7 H30 109.5 . . ?
Si3 C7 H27 109.5 . . ?
H30 C7 H27 109.5 . . ?
Si3 C7 H28 109.5 . . ?
H30 C7 H28 109.5 . . ?
H27 C7 H28 109.5 . . ?
Si7 C20 H62 109.5 . . ?
Si7 C20 H94 109.5 . . ?
H62 C20 H94 109.5 . . ?
Si7 C20 H93 109.5 . . ?
H62 C20 H93 109.5 . . ?
H94 C20 H93 109.5 . . ?
C103 O7 C102 109.7(8) . . ?
C103 O7 K2 116.9(6) . . ?
C102 O7 K2 132.2(6) . . ?
O7 C102 C101 106.8(6) . . ?
O7 C102 H10A 110.4 . . ?
C101 C102 H10A 110.4 . . ?
O7 C102 H10B 110.4 . . ?
C101 C102 H10B 110.4 . . ?
H10A C102 H10B 108.6 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
C102 C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
C102 C101 H10H 109.5 . . ?
H10F C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
O7 C103 C104 103.5(8) . . ?
O7 C103 H10I 111.1 . . ?
C104 C103 H10I 111.1 . . ?
O7 C103 H10J 111.1 . . ?
C104 C103 H10J 111.1 . . ?
H10I C103 H10J 109.0 . . ?

_refine_diff_density_max         2.411
_refine_diff_density_min         -2.238
_refine_diff_density_rms         0.153


####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 2108833'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H140 K N7 O8 Si12 Th U'
_chemical_formula_weight         1885.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.339(7)
_cell_length_b                   17.672(5)
_cell_length_c                   11.858(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.746(7)
_cell_angle_gamma                90
_cell_volume                     4477(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3188
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      19.98

_exptl_crystal_description       block
_exptl_crystal_colour            pale_orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.717
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27158
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.495
_diffrn_reflns_theta_max         26.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4742
_reflns_number_gt                3767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+246.8322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4742
_refine_ls_number_parameters     344
_refine_ls_number_restraints     4295
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.7522(7) 0.3766(9) 0.3845(17) 0.0434(16) Uani 0.5 1 d D . P A 1
H71 H 0.7775(12) 0.402(6) 0.460(6) 0.150 Uiso 0.5 1 d D U P B 1
H72 H 0.725(4) 0.414(5) 0.333(5) 0.150 Uiso 0.5 1 d D U P C 1
H73 H 0.727(4) 0.3419(16) 0.405(10) 0.150 Uiso 0.5 1 d D U P D 1
C10 C 0.9097(8) 0.2887(6) 0.1677(16) 0.0434(16) Uani 0.5 1 d D . P E 1
H101 H 0.882(3) 0.2487(10) 0.164(12) 0.150 Uiso 0.5 1 d D U P F 1
H102 H 0.917(6) 0.285(3) 0.095(6) 0.150 Uiso 0.5 1 d D U P G 1
H103 H 0.948(3) 0.277(3) 0.234(6) 0.150 Uiso 0.5 1 d D U P H 1
C20 C 0.7577(7) 0.3959(8) 0.4648(11) 0.0434(16) Uani 0.5 1 d D . P I 2
H201 H 0.735(5) 0.355(5) 0.478(2) 0.150 Uiso 0.5 1 d D U P J 2
H202 H 0.7789(13) 0.378(7) 0.417(6) 0.150 Uiso 0.5 1 d D U P K 2
H203 H 0.728(4) 0.432(2) 0.417(6) 0.150 Uiso 0.5 1 d D U P L 2
C17 C 0.9188(9) 0.2439(8) 0.2787(14) 0.0434(16) Uani 0.5 1 d D . P A 2
H171 H 0.917(7) 0.1915(9) 0.294(10) 0.150 Uiso 0.5 1 d D U P M 2
H173 H 0.894(4) 0.251(6) 0.1936(14) 0.150 Uiso 0.5 1 d D U P N 2
H172 H 0.961(2) 0.255(6) 0.290(10) 0.150 Uiso 0.5 1 d D U P O 2
C1 C 0.5840(7) 0.5656(7) 0.3112(11) 0.030(3) Uani 1 1 d . . . . .
H1A H 0.6203 0.5666 0.3919 0.036 Uiso 1 1 calc R U . . .
H1B H 0.5452 0.5661 0.3261 0.036 Uiso 1 1 calc R U . . .
C2 C 0.5857(7) 0.6328(8) 0.2383(12) 0.040(4) Uani 1 1 d . . . . .
H2A H 0.5896 0.6791 0.2878 0.048 Uiso 1 1 calc R U . . .
H2B H 0.6227 0.6298 0.2174 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5298(11) 0.7000(8) 0.0561(15) 0.080(7) Uani 1 1 d . . . . .
H3A H 0.5658 0.6978 0.0322 0.096 Uiso 1 1 calc R U . . .
H3B H 0.5332 0.7471 0.1036 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6087(17) 0.5742(14) -0.129(3) 0.091(7) Uiso 0.5 1 d D . P . .
C5 C 0.6189(17) 0.5754(10) -0.246(3) 0.091(7) Uiso 0.5 1 d D . P . .
C6 C 0.5974(15) 0.5000 -0.306(2) 0.091(7) Uiso 1 2 d DS . P . .
C8 C 0.8316(8) 0.2461(7) 0.4118(17) 0.0434(16) Uani 0.5 1 d D . P A .
C9 C 0.7465(7) 0.2948(11) 0.1690(12) 0.0434(16) Uani 0.5 1 d D . P A .
C11 C 0.8140(6) 0.3988(12) 0.0364(7) 0.0434(16) Uani 0.5 1 d D . P A .
C12 C 0.9399(6) 0.4488(6) 0.1899(15) 0.0434(16) Uani 0.5 1 d D . P E .
C13 C 0.8199(7) 0.3872(12) 0.0378(9) 0.0434(16) Uani 0.5 1 d D . P A .
C14 C 0.7452(6) 0.4683(6) 0.1430(15) 0.0434(16) Uani 0.5 1 d D . P A .
C15 C 0.7459(6) 0.3044(7) 0.1426(15) 0.0434(16) Uani 0.5 1 d D . P A .
C16 C 0.9621(7) 0.3127(9) 0.5207(12) 0.0434(16) Uani 0.5 1 d D . P . .
C18 C 0.8406(8) 0.2409(8) 0.4161(19) 0.0434(16) Uani 0.5 1 d D . P A .
C19 C 0.7598(7) 0.4731(5) 0.6805(15) 0.0434(16) Uani 0.5 1 d D . P I .
C22 C 0.8464(4) 0.6472(5) 0.7075(9) 0.0434(16) Uani 1 1 d D . . . .
C23 C 0.9629(6) 0.6175(8) 0.6856(16) 0.0434(16) Uani 0.5 1 d D . P I .
C24 C 0.9308(8) 0.5322(4) 0.8611(8) 0.0434(16) Uani 0.5 1 d D . P I .
C4B C 0.597(2) 0.4502(11) -0.202(3) 0.091(7) Uiso 0.5 1 d D . P . .
K1 K 0.5000 0.5000 0.0000 0.0332(14) Uani 1 4 d S T P . .
N1 N 0.8597(3) 0.3878(4) 0.3102(5) 0.029(3) Uani 1 1 d D . . . .
N2 N 0.8634(4) 0.5000 0.5953(7) 0.022(3) Uani 1 2 d DS T P I .
N3 N 1.0000 0.5000 0.5000 0.021(4) Uani 1 4 d S T P I .
O1 O 0.5861(7) 0.5000 0.2466(12) 0.037(3) Uani 1 2 d S T P . .
O2 O 0.5308(5) 0.6367(5) 0.1292(8) 0.042(3) Uani 1 1 d . . . . .
O3 O 0.5829(9) 0.5000 -0.1155(17) 0.070(5) Uiso 1 2 d DS . P . .
Si1 Si 0.8019(3) 0.3319(3) 0.3173(5) 0.0252(16) Uani 0.5 1 d D . P . .
Si2 Si 0.8789(3) 0.3815(3) 0.1840(5) 0.0252(15) Uani 0.5 1 d D . P . .
Si3 Si 0.7977(3) 0.3865(3) 0.1701(5) 0.0314(17) Uani 0.5 1 d D . P . .
Si4 Si 0.8924(3) 0.3023(3) 0.3763(6) 0.0274(16) Uani 0.5 1 d D . P A .
Si5 Si 0.8128(3) 0.4370(3) 0.6124(5) 0.0248(15) Uani 0.5 1 d D . P . .
Si6 Si 0.8965(3) 0.5701(3) 0.7029(5) 0.0229(14) Uani 0.5 1 d D . P . .
Th1 Th 0.90167(3) 0.5000 0.43182(6) 0.01724(19) Uani 0.5 2 d S T P . .
U1 U 0.90167(3) 0.5000 0.43182(6) 0.01724(19) Uani 0.5 2 d S T P . .
H81 H 0.857(5) 0.2582(15) 0.494(3) 0.150 Uiso 0.5 1 d D U P . .
H82 H 0.7987(12) 0.216(4) 0.413(10) 0.150 Uiso 0.5 1 d D U P . .
H83 H 0.856(5) 0.216(4) 0.382(7) 0.150 Uiso 0.5 1 d D U P . .
H91 H 0.720(4) 0.257(6) 0.179(2) 0.150 Uiso 0.5 1 d D U P . .
H92 H 0.7668(13) 0.273(7) 0.122(6) 0.150 Uiso 0.5 1 d D U P . .
H93 H 0.720(4) 0.333(2) 0.119(5) 0.150 Uiso 0.5 1 d D U P . .
H111 H 0.814(4) 0.449(3) 0.006(7) 0.150 Uiso 0.5 1 d D U P . .
H112 H 0.814(4) 0.366(6) -0.027(4) 0.150 Uiso 0.5 1 d D U P . .
H113 H 0.7742(5) 0.393(9) 0.039(4) 0.150 Uiso 0.5 1 d D U P . .
H121 H 0.977(2) 0.444(5) 0.263(6) 0.150 Uiso 0.5 1 d D U P . .
H122 H 0.952(4) 0.442(5) 0.124(7) 0.150 Uiso 0.5 1 d D U P . .
H123 H 0.927(3) 0.5000 0.186(12) 0.150 Uiso 1 2 d DS U P . .
H131 H 0.843(5) 0.431(4) 0.037(7) 0.150 Uiso 0.5 1 d D U P . .
H132 H 0.7846(11) 0.386(7) -0.0382(11) 0.150 Uiso 0.5 1 d D U P . .
H133 H 0.845(5) 0.345(4) 0.038(7) 0.150 Uiso 0.5 1 d D U P . .
H142 H 0.7032(7) 0.4540(8) 0.121(3) 0.150 Uiso 0.5 1 d D U P . .
H141 H 0.7458(13) 0.5000 0.0788(14) 0.150 Uiso 1 2 d DS U P . .
H143 H 0.7566(12) 0.5000 0.2134(18) 0.150 Uiso 1 2 d DS U P . .
H151 H 0.7668(18) 0.2581(9) 0.145(12) 0.150 Uiso 0.5 1 d D U P . .
H152 H 0.712(3) 0.306(4) 0.065(5) 0.150 Uiso 0.5 1 d D U P . .
H153 H 0.728(5) 0.300(4) 0.202(7) 0.150 Uiso 0.5 1 d D U P . .
H161 H 0.990(3) 0.349(6) 0.514(5) 0.150 Uiso 0.5 1 d D U P . .
H162 H 0.985(4) 0.267(2) 0.546(8) 0.150 Uiso 0.5 1 d D U P . .
H163 H 0.9519(14) 0.328(8) 0.587(3) 0.150 Uiso 0.5 1 d D U P . .
H181 H 0.834(5) 0.193(3) 0.375(10) 0.150 Uiso 0.5 1 d D U P . .
H182 H 0.800(2) 0.262(4) 0.396(12) 0.150 Uiso 0.5 1 d D U P . .
H183 H 0.856(3) 0.230(7) 0.502(3) 0.150 Uiso 0.5 1 d D U P . .
H192 H 0.7261(6) 0.5000 0.625(2) 0.150 Uiso 1 2 d DS U P . .
H191 H 0.7407(10) 0.4306(7) 0.705(2) 0.150 Uiso 0.5 1 d D U P . .
H193 H 0.7805(11) 0.5000 0.7528(16) 0.150 Uiso 1 2 d DS U P . .
H221 H 0.808(2) 0.6309(10) 0.712(10) 0.150 Uiso 1 1 d D U . . .
H222 H 0.834(4) 0.680(4) 0.637(5) 0.150 Uiso 1 1 d D U . . .
H223 H 0.865(2) 0.680(4) 0.777(6) 0.150 Uiso 1 1 d D U . . .
H232 H 0.985(4) 0.585(2) 0.654(11) 0.150 Uiso 0.5 1 d D U P . .
H233 H 0.992(3) 0.636(6) 0.762(3) 0.150 Uiso 0.5 1 d D U P . .
H231 H 0.9497(13) 0.659(4) 0.631(9) 0.150 Uiso 0.5 1 d D U P . .
H243 H 0.9657(8) 0.5000 0.8732(17) 0.150 Uiso 1 2 d DS U P . .
H241 H 0.9020(11) 0.5000 0.8768(16) 0.150 Uiso 1 2 d DS U P . .
H242 H 0.9439(12) 0.5695(7) 0.9213(11) 0.150 Uiso 0.5 1 d D U P . .


_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
C7 Si1 1.831(8) . ?
C7 H71 0.960(7) . ?
C7 H72 0.940(9) . ?
C7 H73 0.941(9) . ?
C10 Si2 1.831(8) . ?
C10 H101 0.948(9) . ?
C10 H102 0.948(9) . ?
C10 H103 0.948(9) . ?
C20 Si5 1.853(8) . ?
C20 H201 0.942(9) . ?
C20 H202 0.942(9) . ?
C20 H203 0.942(9) . ?
C17 Si4 1.832(8) . ?
C17 H171 0.948(9) . ?
C17 H173 0.948(9) . ?
C17 H172 0.948(9) . ?
C1 O1 1.401(14) . ?
C1 C2 1.478(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.409(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.409(18) . ?
C3 C3 1.49(4) 2_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C4B 0.90(2) 6_565 ?
C4 O3 1.48(3) . ?
C4 C5 1.497(9) . ?
C5 C4B 0.98(3) 6_565 ?
C5 C6 1.497(12) . ?
C6 C5 1.497(12) 6_565 ?
C6 C4B 1.513(12) 6_565 ?
C6 C4B 1.513(12) . ?
C8 Si1 1.847(8) . ?
C8 Si4 1.912(16) . ?
C8 H81 0.944(9) . ?
C8 H82 0.943(9) . ?
C8 H83 0.944(9) . ?
C8 H181 1.04(4) . ?
C8 H182 0.74(3) . ?
C8 H183 1.03(4) . ?
C9 Si1 1.835(8) . ?
C9 Si3 2.011(15) . ?
C9 H91 0.947(9) . ?
C9 H92 0.947(9) . ?
C9 H93 0.947(9) . ?
C9 H151 0.92(6) . ?
C9 H152 1.19(3) . ?
C9 H153 0.69(5) . ?
C11 Si3 1.787(8) . ?
C11 Si2 1.821(8) . ?
C11 H111 0.951(9) . ?
C11 H112 0.951(9) . ?
C11 H113 0.951(9) . ?
C11 H131 0.88(4) . ?
C11 H132 0.90(4) . ?
C11 H133 1.19(3) . ?
C12 C12 1.81(2) 6_565 ?
C12 Si2 1.834(8) . ?
C12 H121 0.947(9) . ?
C12 H122 0.946(9) . ?
C12 H123 0.951(8) . ?
C13 Si2 1.729(14) . ?
C13 Si3 1.840(8) . ?
C13 H111 1.14(4) . ?
C13 H112 0.82(2) . ?
C13 H113 1.08(4) . ?
C13 H131 0.945(9) . ?
C13 H132 0.945(9) . ?
C13 H133 0.946(9) . ?
C14 C14 1.12(2) 6_565 ?
C14 Si3 1.838(8) . ?
C14 H142 0.943(9) . ?
C14 H141 0.949(9) . ?
C14 H143 0.950(9) . ?
C15 Si3 1.831(8) . ?
C15 Si1 2.013(15) . ?
C15 H91 1.21(3) . ?
C15 H92 0.84(6) . ?
C15 H93 0.75(6) . ?
C15 H151 0.948(9) . ?
C15 H152 0.948(9) . ?
C15 H153 0.948(9) . ?
C16 Si4 1.836(8) . ?
C16 C16 2.02(4) 2_756 ?
C16 H161 0.947(9) . ?
C16 H162 0.946(9) . ?
C16 H163 0.947(9) . ?
C18 Si1 1.981(16) . ?
C18 H81 0.90(4) . ?
C18 H82 1.06(3) . ?
C18 H83 0.78(4) . ?
C18 H181 0.950(9) . ?
C18 H182 0.950(9) . ?
C18 H183 0.951(9) . ?
C19 C19 0.951(16) 6_565 ?
C19 Si5 1.842(8) . ?
C19 Si5 2.348(9) 6_565 ?
C19 H192 0.929(9) . ?
C19 H191 0.974(9) . ?
C19 H193 0.928(9) . ?
C22 Si6 1.810(8) . ?
C22 Si5 1.841(8) 6_565 ?
C22 H221 0.954(9) . ?
C22 H222 0.954(9) . ?
C22 H223 0.954(9) . ?
C23 Si6 1.844(8) . ?
C23 H232 0.945(9) . ?
C23 H233 0.944(9) . ?
C23 H231 0.945(9) . ?
C24 C24 1.138(16) 6_565 ?
C24 Si6 1.844(8) . ?
C24 H243 0.956(9) . ?
C24 H241 0.956(9) . ?
C24 H242 0.928(9) . ?
C4B C4 0.90(2) 6_565 ?
C4B C5 0.98(3) 6_565 ?
C4B O3 1.49(3) . ?
C4B C4B 1.76(4) 6_565 ?
K1 O3 2.785(19) . ?
K1 O3 2.785(19) 5_665 ?
K1 O2 2.796(9) 5_665 ?
K1 O2 2.796(9) 6_565 ?
K1 O2 2.796(9) 2_655 ?
K1 O2 2.796(9) . ?
K1 O1 2.803(13) . ?
K1 O1 2.803(13) 5_665 ?
N1 Si1 1.701(6) . ?
N1 Si3 1.709(6) . ?
N1 Si2 1.730(6) . ?
N1 Si4 1.732(6) . ?
N1 Th1 2.415(7) . ?
N2 Si5 1.693(6) 6_565 ?
N2 Si5 1.693(6) . ?
N2 Si6 1.722(6) 6_565 ?
N2 Si6 1.722(6) . ?
N2 Th1 2.440(8) . ?
N3 U1 2.1037(9) 5_766 ?
N3 Th1 2.1037(9) 5_766 ?
N3 Th1 2.1037(9) . ?
O1 C1 1.401(14) 6_565 ?
O3 C4 1.48(3) 6_565 ?
O3 C4B 1.49(3) 6_565 ?
Si1 Si4 2.007(10) . ?
Si1 H202 1.69(2) . ?
Si1 H153 1.80(8) . ?
Si1 H182 1.55(3) . ?
Si2 H131 1.82(10) . ?
Si2 H133 1.71(10) . ?
Si3 H93 1.92(10) . ?
Si3 H113 1.43(3) . ?
Si4 H83 1.77(10) . ?
Si5 Si6 1.815(8) 6_565 ?
Si5 C22 1.841(8) 6_565 ?
Si5 Si5 2.226(11) 6_565 ?
Si5 C19 2.348(9) 6_565 ?
Si5 H71 1.77(3) . ?
Si6 Si5 1.815(8) 6_565 ?
Si6 Si6 2.479(11) 6_565 ?
Th1 N1 2.415(7) 6_565 ?
Th1 Si2 3.470(5) 6_565 ?
Th1 Si6 3.492(6) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C7 H71 110.3(8) . . ?
Si1 C7 H72 113.3(10) . . ?
H71 C7 H72 105.5(10) . . ?
Si1 C7 H73 113.3(10) . . ?
H71 C7 H73 106.1(12) . . ?
H72 C7 H73 107.8(12) . . ?
Si2 C10 H101 112.5(10) . . ?
Si2 C10 H102 112.6(10) . . ?
H101 C10 H102 106.2(12) . . ?
Si2 C10 H103 112.6(10) . . ?
H101 C10 H103 106.2(12) . . ?
H102 C10 H103 106.2(12) . . ?
Si5 C20 H201 111.4(10) . . ?
Si5 C20 H202 111.5(10) . . ?
H201 C20 H202 107.5(12) . . ?
Si5 C20 H203 111.4(10) . . ?
H201 C20 H203 107.4(12) . . ?
H202 C20 H203 107.5(12) . . ?
Si4 C17 H171 112.6(10) . . ?
Si4 C17 H173 112.5(10) . . ?
H171 C17 H173 106.3(12) . . ?
Si4 C17 H172 112.5(10) . . ?
H171 C17 H172 106.2(12) . . ?
H173 C17 H172 106.2(12) . . ?
O1 C1 C2 109.3(10) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 110.4(11) . . ?
O2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
O2 C3 C3 109.1(17) . 2_655 ?
O2 C3 H3A 109.9 . . ?
C3 C3 H3A 109.9 2_655 . ?
O2 C3 H3B 109.9 . . ?
C3 C3 H3B 109.9 2_655 . ?
H3A C3 H3B 108.3 . . ?
C4B C4 O3 72.7(8) 6_565 . ?
C4B C4 C5 39(2) 6_565 . ?
O3 C4 C5 109.7(16) . . ?
C4B C5 C4 35.6(17) 6_565 . ?
C4B C5 C6 71.9(9) 6_565 . ?
C4 C5 C6 106.0(10) . . ?
C5 C6 C5 126(3) . 6_565 ?
C5 C6 C4B 37.9(12) . 6_565 ?
C5 C6 C4B 104.3(11) 6_565 6_565 ?
C5 C6 C4B 104.3(11) . . ?
C5 C6 C4B 37.9(12) 6_565 . ?
C4B C6 C4B 71(2) 6_565 . ?
Si1 C8 Si4 64.5(4) . . ?
Si1 C8 H81 111.7(10) . . ?
Si4 C8 H81 84(7) . . ?
Si1 C8 H82 111.7(10) . . ?
Si4 C8 H82 169(8) . . ?
H81 C8 H82 107.2(12) . . ?
Si1 C8 H83 111.7(10) . . ?
Si4 C8 H83 67(6) . . ?
H81 C8 H83 107.1(12) . . ?
H82 C8 H83 107.2(12) . . ?
Si1 C8 H181 124(7) . . ?
Si4 C8 H181 102(2) . . ?
H81 C8 H181 121(9) . . ?
H82 C8 H181 70(8) . . ?
H83 C8 H181 37(8) . . ?
Si1 C8 H182 56(3) . . ?
Si4 C8 H182 119.4(18) . . ?
H81 C8 H182 109(10) . . ?
H82 C8 H182 60(4) . . ?
H83 C8 H182 144(10) . . ?
H181 C8 H182 117(5) . . ?
Si1 C8 H183 141(7) . . ?
Si4 C8 H183 103(2) . . ?
H81 C8 H183 30(6) . . ?
H82 C8 H183 87(5) . . ?
H83 C8 H183 93(9) . . ?
H181 C8 H183 94.5(19) . . ?
H182 C8 H183 117(5) . . ?
Si1 C9 Si3 61.1(4) . . ?
Si1 C9 H91 112.4(10) . . ?
Si3 C9 H91 169(7) . . ?
Si1 C9 H92 112.4(10) . . ?
Si3 C9 H92 84(7) . . ?
H91 C9 H92 106.4(12) . . ?
Si1 C9 H93 112.4(10) . . ?
Si3 C9 H93 71(6) . . ?
H91 C9 H93 106.4(12) . . ?
H92 C9 H93 106.5(12) . . ?
Si1 C9 H151 107(6) . . ?
Si3 C9 H151 101(2) . . ?
H91 C9 H151 89(9) . . ?
H92 C9 H151 23(10) . . ?
H93 C9 H151 127(10) . . ?
Si1 C9 H152 149(3) . . ?
Si3 C9 H152 91.4(15) . . ?
H91 C9 H152 92(4) . . ?
H92 C9 H152 76(8) . . ?
H93 C9 H152 39(6) . . ?
H151 C9 H152 91(3) . . ?
Si1 C9 H153 76(7) . . ?
Si3 C9 H153 113(4) . . ?
H91 C9 H153 57(8) . . ?
H92 C9 H153 163(9) . . ?
H93 C9 H153 82(10) . . ?
H151 C9 H153 142(4) . . ?
H152 C9 H153 105(5) . . ?
Si3 C11 Si2 61.2(4) . . ?
Si3 C11 H111 119(9) . . ?
Si2 C11 H111 113.1(10) . . ?
Si3 C11 H112 134(9) . . ?
Si2 C11 H112 113.0(10) . . ?
H111 C11 H112 105.6(12) . . ?
Si3 C11 H113 52.5(19) . . ?
Si2 C11 H113 113.1(10) . . ?
H111 C11 H113 105.7(12) . . ?
H112 C11 H113 105.6(12) . . ?
Si3 C11 H131 121(3) . . ?
Si2 C11 H131 76(7) . . ?
H111 C11 H131 45(10) . . ?
H112 C11 H131 99(10) . . ?
H113 C11 H131 146(10) . . ?
Si3 C11 H132 119(3) . . ?
Si2 C11 H132 156(8) . . ?
H111 C11 H132 88(8) . . ?
H112 C11 H132 47(6) . . ?
H113 C11 H132 69(5) . . ?
H131 C11 H132 116.4(18) . . ?
Si3 C11 H133 103.4(15) . . ?
Si2 C11 H133 65(5) . . ?
H111 C11 H133 131(10) . . ?
H112 C11 H133 48(4) . . ?
H113 C11 H133 120(10) . . ?
H131 C11 H133 93(2) . . ?
H132 C11 H133 92(3) . . ?
C12 C12 Si2 130.4(4) 6_565 . ?
C12 C12 H121 95(6) 6_565 . ?
Si2 C12 H121 112.5(10) . . ?
C12 C12 H122 97(5) 6_565 . ?
Si2 C12 H122 112.5(10) . . ?
H121 C12 H122 106.5(12) . . ?
C12 C12 H123 18.0(14) 6_565 . ?
Si2 C12 H123 112.5(10) . . ?
H121 C12 H123 106.1(12) . . ?
H122 C12 H123 106.2(12) . . ?
Si2 C13 Si3 61.9(4) . . ?
Si2 C13 H111 109(2) . . ?
Si3 C13 H111 105(8) . . ?
Si2 C13 H112 133(3) . . ?
Si3 C13 H112 143(10) . . ?
H111 C13 H112 100(3) . . ?
Si2 C13 H113 112(2) . . ?
Si3 C13 H113 50.6(17) . . ?
H111 C13 H113 86(2) . . ?
H112 C13 H113 105(3) . . ?
Si2 C13 H131 80(6) . . ?
Si3 C13 H131 112.1(10) . . ?
H111 C13 H131 38(9) . . ?
H112 C13 H131 105(10) . . ?
H113 C13 H131 120(10) . . ?
Si2 C13 H132 173(5) . . ?
Si3 C13 H132 112.1(10) . . ?
H111 C13 H132 76(8) . . ?
H112 C13 H132 49(6) . . ?
H113 C13 H132 62(3) . . ?
H131 C13 H132 106.8(12) . . ?
Si2 C13 H133 73(6) . . ?
Si3 C13 H133 112.0(10) . . ?
H111 C13 H133 138(9) . . ?
H112 C13 H133 60(6) . . ?
H113 C13 H133 133(10) . . ?
H131 C13 H133 106.7(12) . . ?
H132 C13 H133 106.7(12) . . ?
C14 C14 Si3 141.9(4) 6_565 . ?
C14 C14 H142 105.6(9) 6_565 . ?
Si3 C14 H142 112.5(10) . . ?
C14 C14 H141 53.9(7) 6_565 . ?
Si3 C14 H141 112.4(10) . . ?
H142 C14 H141 106.8(12) . . ?
C14 C14 H143 53.9(7) 6_565 . ?
Si3 C14 H143 112.3(10) . . ?
H142 C14 H143 106.7(12) . . ?
H141 C14 H143 105.6(11) . . ?
Si3 C15 Si1 61.1(4) . . ?
Si3 C15 H91 151(2) . . ?
Si1 C15 H91 90.9(14) . . ?
Si3 C15 H92 99(7) . . ?
Si1 C15 H92 104(3) . . ?
H91 C15 H92 94(3) . . ?
Si3 C15 H93 85(7) . . ?
Si1 C15 H93 109(3) . . ?
H91 C15 H93 99(4) . . ?
H92 C15 H93 145(3) . . ?
Si3 C15 H151 112.5(10) . . ?
Si1 C15 H151 94(7) . . ?
H91 C15 H151 73(8) . . ?
H92 C15 H151 23(10) . . ?
H93 C15 H151 156(6) . . ?
Si3 C15 H152 112.6(10) . . ?
Si1 C15 H152 160(7) . . ?
H91 C15 H152 91(4) . . ?
H92 C15 H152 96(9) . . ?
H93 C15 H152 51(8) . . ?
H151 C15 H152 106.2(12) . . ?
Si3 C15 H153 112.6(10) . . ?
Si1 C15 H153 63(5) . . ?
H91 C15 H153 42(6) . . ?
H92 C15 H153 129(10) . . ?
H93 C15 H153 79(10) . . ?
H151 C15 H153 106.2(12) . . ?
H152 C15 H153 106.2(12) . . ?
Si4 C16 C16 107.9(11) . 2_756 ?
Si4 C16 H161 112.3(10) . . ?
C16 C16 H161 43(9) 2_756 . ?
Si4 C16 H162 112.3(10) . . ?
C16 C16 H162 69(9) 2_756 . ?
H161 C16 H162 106.5(12) . . ?
Si4 C16 H163 112.3(10) . . ?
C16 C16 H163 138(4) 2_756 . ?
H161 C16 H163 106.4(12) . . ?
H162 C16 H163 106.5(12) . . ?
Si1 C18 H81 104(2) . . ?
Si1 C18 H82 97.4(17) . . ?
H81 C18 H82 101(3) . . ?
Si1 C18 H83 110(3) . . ?
H81 C18 H83 129(4) . . ?
H82 C18 H83 110(4) . . ?
Si1 C18 H181 118(8) . . ?
H81 C18 H181 138(8) . . ?
H82 C18 H181 69(8) . . ?
H83 C18 H181 41(9) . . ?
Si1 C18 H182 50.2(19) . . ?
H81 C18 H182 96(10) . . ?
H82 C18 H182 50(4) . . ?
H83 C18 H182 135(10) . . ?
H181 C18 H182 105.8(12) . . ?
Si1 C18 H183 134(8) . . ?
H81 C18 H183 32(7) . . ?
H82 C18 H183 84(6) . . ?
H83 C18 H183 112(10) . . ?
H181 C18 H183 105.7(12) . . ?
H182 C18 H183 105.7(12) . . ?
C19 C19 Si5 110.2(3) 6_565 . ?
C19 C19 Si5 47.4(2) 6_565 6_565 ?
Si5 C19 Si5 62.8(4) . 6_565 ?
C19 C19 H192 59.2(5) 6_565 . ?
Si5 C19 H192 112.9(11) . . ?
Si5 C19 H192 79.6(8) 6_565 . ?
C19 C19 H191 140.3(9) 6_565 . ?
Si5 C19 H191 109.4(10) . . ?
Si5 C19 H191 172.2(11) 6_565 . ?
H192 C19 H191 104.5(12) . . ?
C19 C19 H193 59.2(5) 6_565 . ?
Si5 C19 H193 112.9(11) . . ?
Si5 C19 H193 79.6(8) 6_565 . ?
H192 C19 H193 111.9(12) . . ?
H191 C19 H193 104.5(11) . . ?
Si6 C22 Si5 59.6(4) . 6_565 ?
Si6 C22 H221 113.7(10) . . ?
Si5 C22 H221 67(4) 6_565 . ?
Si6 C22 H222 113.7(10) . . ?
Si5 C22 H222 92(6) 6_565 . ?
H221 C22 H222 104.9(12) . . ?
Si6 C22 H223 113.7(10) . . ?
Si5 C22 H223 162(6) 6_565 . ?
H221 C22 H223 105.0(12) . . ?
H222 C22 H223 105.0(12) . . ?
Si6 C23 H232 111.9(10) . . ?
Si6 C23 H233 111.9(10) . . ?
H232 C23 H233 107.0(12) . . ?
Si6 C23 H231 111.9(10) . . ?
H232 C23 H231 106.9(12) . . ?
H233 C23 H231 106.9(12) . . ?
C24 C24 Si6 111.3(3) 6_565 . ?
C24 C24 H243 53.4(5) 6_565 . ?
Si6 C24 H243 111.4(10) . . ?
C24 C24 H241 53.4(5) 6_565 . ?
Si6 C24 H241 111.3(10) . . ?
H243 C24 H241 103.9(11) . . ?
C24 C24 H242 135.2(10) 6_565 . ?
Si6 C24 H242 113.5(10) . . ?
H243 C24 H242 108.1(12) . . ?
H241 C24 H242 108.1(12) . . ?
C4 C4B C5 105(3) 6_565 6_565 ?
C4 C4B O3 71.8(7) 6_565 . ?
C5 C4B O3 162(5) 6_565 . ?
C4 C4B C6 163(6) 6_565 . ?
C5 C4B C6 70.2(7) 6_565 . ?
O3 C4B C6 106.9(17) . . ?
C4 C4B C4B 119(2) 6_565 6_565 ?
C5 C4B C4B 118(2) 6_565 6_565 ?
O3 C4B C4B 53.7(8) . 6_565 ?
C6 C4B C4B 54.4(10) . 6_565 ?
O3 K1 O3 180.0 . 5_665 ?
O3 K1 O2 78.8(3) . 5_665 ?
O3 K1 O2 101.2(3) 5_665 5_665 ?
O3 K1 O2 101.2(3) . 6_565 ?
O3 K1 O2 78.8(3) 5_665 6_565 ?
O2 K1 O2 60.4(4) 5_665 6_565 ?
O3 K1 O2 78.8(3) . 2_655 ?
O3 K1 O2 101.2(3) 5_665 2_655 ?
O2 K1 O2 119.6(4) 5_665 2_655 ?
O2 K1 O2 180.00(18) 6_565 2_655 ?
O3 K1 O2 101.2(3) . . ?
O3 K1 O2 78.8(3) 5_665 . ?
O2 K1 O2 180.0 5_665 . ?
O2 K1 O2 119.6(4) 6_565 . ?
O2 K1 O2 60.4(4) 2_655 . ?
O3 K1 O1 99.5(5) . . ?
O3 K1 O1 80.5(5) 5_665 . ?
O2 K1 O1 119.3(2) 5_665 . ?
O2 K1 O1 60.7(2) 6_565 . ?
O2 K1 O1 119.3(2) 2_655 . ?
O2 K1 O1 60.7(2) . . ?
O3 K1 O1 80.5(5) . 5_665 ?
O3 K1 O1 99.5(5) 5_665 5_665 ?
O2 K1 O1 60.7(2) 5_665 5_665 ?
O2 K1 O1 119.3(2) 6_565 5_665 ?
O2 K1 O1 60.7(2) 2_655 5_665 ?
O2 K1 O1 119.3(2) . 5_665 ?
O1 K1 O1 180.0 . 5_665 ?
Si1 N1 Si3 70.2(4) . . ?
Si1 N1 Si2 119.5(5) . . ?
Si3 N1 Si2 64.6(3) . . ?
Si1 N1 Si4 71.6(4) . . ?
Si3 N1 Si4 118.3(5) . . ?
Si2 N1 Si4 96.6(4) . . ?
Si1 N1 Th1 125.9(3) . . ?
Si3 N1 Th1 125.0(4) . . ?
Si2 N1 Th1 112.7(3) . . ?
Si4 N1 Th1 116.6(3) . . ?
Si5 N2 Si5 82.2(5) 6_565 . ?
Si5 N2 Si6 120.7(5) 6_565 6_565 ?
Si5 N2 Si6 64.2(3) . 6_565 ?
Si5 N2 Si6 64.2(3) 6_565 . ?
Si5 N2 Si6 120.8(5) . . ?
Si6 N2 Si6 92.0(5) 6_565 . ?
Si5 N2 Th1 126.2(3) 6_565 . ?
Si5 N2 Th1 126.2(3) . . ?
Si6 N2 Th1 112.9(3) 6_565 . ?
Si6 N2 Th1 112.9(3) . . ?
U1 N3 Th1 0.0 5_766 5_766 ?
U1 N3 Th1 180.0 5_766 . ?
Th1 N3 Th1 180.000(15) 5_766 . ?
C1 O1 C1 111.8(13) . 6_565 ?
C1 O1 K1 113.7(8) . . ?
C1 O1 K1 113.7(8) 6_565 . ?
C3 O2 C2 112.8(12) . . ?
C3 O2 K1 114.3(8) . . ?
C2 O2 K1 113.5(8) . . ?
C4 O3 C4 125(3) 6_565 . ?
C4 O3 C4B 35.5(10) 6_565 . ?
C4 O3 C4B 103.7(19) . . ?
C4 O3 C4B 103.7(19) 6_565 6_565 ?
C4 O3 C4B 35.5(10) . 6_565 ?
C4B O3 C4B 72.7(17) . 6_565 ?
C4 O3 K1 116.6(13) 6_565 . ?
C4 O3 K1 116.6(13) . . ?
C4B O3 K1 136.9(14) . . ?
C4B O3 K1 136.9(14) 6_565 . ?
N1 Si1 C7 115.1(5) . . ?
N1 Si1 C9 115.4(5) . . ?
C7 Si1 C9 104.2(5) . . ?
N1 Si1 C8 113.3(5) . . ?
C7 Si1 C8 103.8(5) . . ?
C9 Si1 C8 103.6(5) . . ?
N1 Si1 C18 108.6(6) . . ?
C7 Si1 C18 108.1(9) . . ?
C9 Si1 C18 104.7(10) . . ?
C8 Si1 C18 5.0(7) . . ?
N1 Si1 Si4 54.9(3) . . ?
C7 Si1 Si4 136.3(7) . . ?
C9 Si1 Si4 118.6(7) . . ?
C8 Si1 Si4 59.3(5) . . ?
C18 Si1 Si4 54.4(4) . . ?
N1 Si1 C15 106.8(5) . . ?
C7 Si1 C15 106.8(9) . . ?
C9 Si1 C15 9.0(7) . . ?
C8 Si1 C15 110.8(8) . . ?
C18 Si1 C15 111.4(8) . . ?
Si4 Si1 C15 116.9(6) . . ?
N1 Si1 H202 104(3) . . ?
C9 Si1 H202 122.8(12) . . ?
C8 Si1 H202 97(5) . . ?
C18 Si1 H202 100(5) . . ?
Si4 Si1 H202 117.8(16) . . ?
C15 Si1 H202 125.3(17) . . ?
N1 Si1 H153 132.6(17) . . ?
C7 Si1 H153 84(2) . . ?
C9 Si1 H153 21.7(13) . . ?
C8 Si1 H153 102(3) . . ?
C18 Si1 H153 105(3) . . ?
Si4 Si1 H153 137(3) . . ?
C15 Si1 H153 28.1(4) . . ?
H202 Si1 H153 102(2) . . ?
N1 Si1 H182 135(2) . . ?
C7 Si1 H182 85(3) . . ?
C9 Si1 H182 97(5) . . ?
C8 Si1 H182 23.0(9) . . ?
C18 Si1 H182 28.0(5) . . ?
Si4 Si1 H182 82.0(9) . . ?
C15 Si1 H182 105(5) . . ?
H202 Si1 H182 82(6) . . ?
H153 Si1 H182 88(5) . . ?
C13 Si2 N1 119.0(6) . . ?
C13 Si2 C11 7.3(10) . . ?
N1 Si2 C11 114.6(4) . . ?
C13 Si2 C10 97.7(10) . . ?
N1 Si2 C10 113.5(5) . . ?
C11 Si2 C10 105.0(4) . . ?
C13 Si2 C12 107.0(9) . . ?
N1 Si2 C12 113.1(4) . . ?
C11 Si2 C12 105.1(4) . . ?
C10 Si2 C12 104.7(4) . . ?
C13 Si2 H131 30.7(12) . . ?
N1 Si2 H131 128(3) . . ?
C11 Si2 H131 28.1(19) . . ?
C10 Si2 H131 112(2) . . ?
C12 Si2 H131 77.0(19) . . ?
C13 Si2 H133 31.9(9) . . ?
N1 Si2 H133 136(3) . . ?
C11 Si2 H133 39.1(13) . . ?
C10 Si2 H133 66.3(11) . . ?
C12 Si2 H133 109(3) . . ?
H131 Si2 H133 50.7(9) . . ?
N1 Si3 C11 117.4(5) . . ?
N1 Si3 C15 115.1(5) . . ?
C11 Si3 C15 107.4(10) . . ?
N1 Si3 C14 113.8(4) . . ?
C11 Si3 C14 96.6(9) . . ?
C15 Si3 C14 104.3(5) . . ?
N1 Si3 C13 114.2(5) . . ?
C11 Si3 C13 7.5(10) . . ?
C15 Si3 C13 104.3(4) . . ?
C14 Si3 C13 104.0(4) . . ?
N1 Si3 C9 106.6(5) . . ?
C11 Si3 C9 115.5(8) . . ?
C15 Si3 C9 9.0(7) . . ?
C14 Si3 C9 106.3(8) . . ?
C13 Si3 C9 111.8(8) . . ?
N1 Si3 H93 130(2) . . ?
C11 Si3 H93 107(3) . . ?
C15 Si3 H93 23.0(11) . . ?
C14 Si3 H93 81.6(14) . . ?
C13 Si3 H93 107(3) . . ?
C9 Si3 H93 27.7(6) . . ?
N1 Si3 H113 149.4(9) . . ?
C11 Si3 H113 32.0(4) . . ?
C15 Si3 H113 86(5) . . ?
C14 Si3 H113 79(6) . . ?
C13 Si3 H113 35.8(14) . . ?
C9 Si3 H113 95(5) . . ?
H93 Si3 H113 78(4) . . ?
N1 Si4 C17 113.9(5) . . ?
N1 Si4 C16 113.4(5) . . ?
C17 Si4 C16 104.4(5) . . ?
N1 Si4 C8 108.8(6) . . ?
C17 Si4 C8 108.3(10) . . ?
C16 Si4 C8 107.7(9) . . ?
N1 Si4 Si1 53.5(3) . . ?
C17 Si4 Si1 120.0(6) . . ?
C16 Si4 Si1 135.3(6) . . ?
C8 Si4 Si1 56.2(4) . . ?
N1 Si4 H83 130(3) . . ?
C17 Si4 H83 80.0(12) . . ?
C16 Si4 H83 108(3) . . ?
C8 Si4 H83 29.4(5) . . ?
Si1 Si4 H83 77(2) . . ?
N2 Si5 Si6 58.7(3) . 6_565 ?
N2 Si5 C22 117.3(4) . 6_565 ?
Si6 Si5 C22 59.3(3) 6_565 6_565 ?
N2 Si5 C19 116.7(4) . . ?
Si6 Si5 C19 121.1(5) 6_565 . ?
C22 Si5 C19 101.9(4) 6_565 . ?
N2 Si5 C20 113.4(5) . . ?
Si6 Si5 C20 134.7(6) 6_565 . ?
C22 Si5 C20 103.0(4) 6_565 . ?
C19 Si5 C20 102.5(4) . . ?
N2 Si5 Si5 48.9(2) . 6_565 ?
Si6 Si5 Si5 94.0(2) 6_565 6_565 ?
C22 Si5 Si5 143.9(3) 6_565 6_565 ?
C19 Si5 Si5 69.8(3) . 6_565 ?
C20 Si5 Si5 113.1(5) . 6_565 ?
N2 Si5 C19 94.9(4) . 6_565 ?
Si6 Si5 C19 115.7(4) 6_565 6_565 ?
C22 Si5 C19 119.3(4) 6_565 6_565 ?
C19 Si5 C19 22.3(4) . 6_565 ?
C20 Si5 C19 109.2(4) . 6_565 ?
Si5 Si5 C19 47.4(2) 6_565 6_565 ?
N2 Si5 H71 100(3) . . ?
Si6 Si5 H71 121.9(9) 6_565 . ?
C22 Si5 H71 105(4) 6_565 . ?
C19 Si5 H71 116.8(9) . . ?
Si5 Si5 H71 110(4) 6_565 . ?
C19 Si5 H71 119.6(18) 6_565 . ?
N2 Si6 C22 117.4(4) . . ?
N2 Si6 Si5 57.1(3) . 6_565 ?
C22 Si6 Si5 61.0(3) . 6_565 ?
N2 Si6 C24 111.9(4) . . ?
C22 Si6 C24 105.3(4) . . ?
Si5 Si6 C24 120.0(5) 6_565 . ?
N2 Si6 C23 113.0(5) . . ?
C22 Si6 C23 104.1(4) . . ?
Si5 Si6 C23 135.9(6) 6_565 . ?
C24 Si6 C23 103.8(4) . . ?
N2 Si6 Si6 44.0(2) . 6_565 ?
C22 Si6 Si6 138.8(3) . 6_565 ?
Si5 Si6 Si6 86.0(2) 6_565 6_565 ?
C24 Si6 Si6 68.7(3) . 6_565 ?
C23 Si6 Si6 117.0(5) . 6_565 ?
N3 Th1 N1 110.28(14) . 6_565 ?
N3 Th1 N1 110.28(14) . . ?
N1 Th1 N1 110.4(3) 6_565 . ?
N3 Th1 N2 112.74(18) . . ?
N1 Th1 N2 106.53(15) 6_565 . ?
N1 Th1 N2 106.53(15) . . ?
N3 Th1 Si2 95.54(11) . 6_565 ?
N1 Th1 Si2 27.38(13) 6_565 6_565 ?
N1 Th1 Si2 95.89(17) . 6_565 ?
N2 Th1 Si2 133.85(14) . 6_565 ?
N3 Th1 Si6 94.76(10) . 6_565 ?
N1 Th1 Si6 133.24(15) 6_565 6_565 ?
N1 Th1 Si6 95.88(15) . 6_565 ?
N2 Th1 Si6 27.01(12) . 6_565 ?
Si2 Th1 Si6 160.61(14) 6_565 6_565 ?

_refine_diff_density_max         1.976
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.246


