# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2098903'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-04 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            'C33 H65 N3 Si6 U'
_chemical_formula_weight         910.45

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      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                   11.486(3)
_cell_length_b                   11.561(3)
_cell_length_c                   18.978(5)
_cell_angle_alpha                77.340(4)
_cell_angle_beta                 80.647(4)
_cell_angle_gamma                61.820(4)
_cell_volume                     2162.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.944
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5243
_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 ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23271
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.102
_diffrn_reflns_theta_max         26.929
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9281
_reflns_number_gt                8642
_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)] 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         9281
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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
U1 U 0.34988(2) 0.53134(2) 0.77312(2) 0.01320(4) Uani 1 1 d . . . . .
Si6 Si 0.18299(8) 0.82557(7) 0.85057(4) 0.01908(16) Uani 1 1 d . . . . .
Si5 Si 0.03043(8) 0.75396(8) 0.76550(4) 0.01995(17) Uani 1 1 d . . . . .
Si3 Si 0.42598(8) 0.20551(7) 0.78008(4) 0.02009(17) Uani 1 1 d . . . . .
Si1 Si 0.57536(8) 0.63135(8) 0.69052(4) 0.01982(16) Uani 1 1 d . . . . .
Si4 Si 0.26405(8) 0.32287(8) 0.91156(4) 0.02030(17) Uani 1 1 d . . . . .
Si2 Si 0.66981(8) 0.43324(9) 0.82709(4) 0.02507(18) Uani 1 1 d . . . . .
N1 N 0.5460(2) 0.5305(2) 0.76713(11) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.3495(2) 0.3395(2) 0.82836(11) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.1763(2) 0.7190(2) 0.80090(11) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.3051(3) 0.7740(3) 0.49994(13) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.2959(3) 0.5965(3) 0.59036(14) 0.0161(5) Uani 1 1 d . . . . .
C21 C 0.4132(3) 0.7755(3) 0.66405(15) 0.0210(6) Uani 1 1 d . . . . .
H21A H 0.3486 0.7431 0.6632 0.032 Uiso 1 1 calc R U . . .
H21B H 0.4250 0.8224 0.6159 0.032 Uiso 1 1 calc R U . . .
H21C H 0.3810 0.8366 0.6993 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1198(3) 0.7051(3) 0.50576(14) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.2395(3) 0.6889(3) 0.53425(14) 0.0168(6) Uani 1 1 d . . . . .
C30 C 0.5822(3) 0.2018(3) 0.73027(15) 0.0254(7) Uani 1 1 d . . . . .
H30A H 0.5715 0.2928 0.7157 0.038 Uiso 1 1 calc R U . . .
H30B H 0.6013 0.1605 0.6871 0.038 Uiso 1 1 calc R U . . .
H30C H 0.6557 0.1500 0.7619 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0452(3) 0.6428(3) 0.54472(16) 0.0281(7) Uani 1 1 d . . . . .
H12 H 0.0689 0.5933 0.5916 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3540(3) 0.7569(3) 0.87927(15) 0.0260(7) Uani 1 1 d . . . . .
H23A H 0.3809 0.6666 0.9063 0.039 Uiso 1 1 calc R U . . .
H23B H 0.3559 0.8135 0.9102 0.039 Uiso 1 1 calc R U . . .
H23C H 0.4150 0.7544 0.8364 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4401(3) 0.7179(3) 0.48302(13) 0.0218(6) Uani 1 1 d . . . . .
H6 H 0.4899 0.6238 0.4896 0.026 Uiso 1 1 calc R U . . .
C1 C 0.3535(3) 0.5117(3) 0.64636(14) 0.0183(6) Uani 1 1 d . . . . .
H1 H 0.4082 0.4241 0.6362 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6652(3) 0.5335(3) 0.61599(16) 0.0281(7) Uani 1 1 d . . . . .
H20A H 0.7554 0.4699 0.6291 0.042 Uiso 1 1 calc R U . . .
H20B H 0.6688 0.5939 0.5715 0.042 Uiso 1 1 calc R U . . .
H20C H 0.6187 0.4854 0.6082 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0456(3) 0.5923(3) 0.74983(15) 0.0224(6) Uani 1 1 d . . . . .
H27A H 0.1315 0.5441 0.7244 0.034 Uiso 1 1 calc R U . . .
H27B H -0.0256 0.6102 0.7205 0.034 Uiso 1 1 calc R U . . .
H27C H 0.0389 0.5383 0.7965 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0799(3) 0.7776(3) 0.43684(15) 0.0245(7) Uani 1 1 d . . . . .
H11 H 0.1281 0.8220 0.4090 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2330(3) 0.9129(3) 0.48740(15) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.1398 0.9538 0.4978 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1790(3) 0.4856(3) 0.94496(14) 0.0264(7) Uani 1 1 d . . . . .
H33A H 0.2439 0.5173 0.9467 0.040 Uiso 1 1 calc R U . . .
H33B H 0.1373 0.4744 0.9936 0.040 Uiso 1 1 calc R U . . .
H33C H 0.1111 0.5508 0.9122 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3095(3) 0.2192(3) 0.71686(15) 0.0264(7) Uani 1 1 d . . . . .
H29A H 0.2279 0.2236 0.7443 0.040 Uiso 1 1 calc R U . . .
H29B H 0.3510 0.1412 0.6924 0.040 Uiso 1 1 calc R U . . .
H29C H 0.2886 0.2999 0.6807 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5045(4) 0.7958(4) 0.45669(15) 0.0323(8) Uani 1 1 d . . . . .
H8 H 0.5978 0.7556 0.4469 0.039 Uiso 1 1 calc R U . . .
C26 C -0.0004(3) 0.8728(3) 0.67888(16) 0.0321(7) Uani 1 1 d . . . . .
H26A H -0.0139 0.9590 0.6876 0.048 Uiso 1 1 calc R U . . .
H26B H -0.0795 0.8841 0.6592 0.048 Uiso 1 1 calc R U . . .
H26C H 0.0761 0.8382 0.6442 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3712(3) 0.2024(3) 0.98513(15) 0.0347(8) Uani 1 1 d . . . . .
H31A H 0.4056 0.1116 0.9755 0.052 Uiso 1 1 calc R U . . .
H31B H 0.3190 0.2111 1.0317 0.052 Uiso 1 1 calc R U . . .
H31C H 0.4453 0.2214 0.9868 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1342(3) 0.9940(3) 0.79640(17) 0.0334(8) Uani 1 1 d . . . . .
H24A H 0.1913 0.9874 0.7515 0.050 Uiso 1 1 calc R U . . .
H24B H 0.1438 1.0505 0.8244 0.050 Uiso 1 1 calc R U . . .
H24C H 0.0418 1.0329 0.7847 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4790(4) 0.0385(3) 0.83865(17) 0.0386(9) Uani 1 1 d . . . . .
H28A H 0.5434 0.0254 0.8714 0.058 Uiso 1 1 calc R U . . .
H28B H 0.5196 -0.0310 0.8081 0.058 Uiso 1 1 calc R U . . .
H28C H 0.4017 0.0336 0.8670 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4313(4) 0.9328(4) 0.44487(16) 0.0394(9) Uani 1 1 d . . . . .
H9 H 0.4744 0.9870 0.4262 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0754(3) 0.8463(3) 0.93740(16) 0.0330(8) Uani 1 1 d . . . . .
H22A H -0.0178 0.8883 0.9265 0.050 Uiso 1 1 calc R U . . .
H22B H 0.0896 0.9024 0.9635 0.050 Uiso 1 1 calc R U . . .
H22C H 0.0982 0.7589 0.9674 0.050 Uiso 1 1 calc R U . . .
C13 C -0.0631(3) 0.6520(4) 0.51610(18) 0.0392(8) Uani 1 1 d . . . . .
H13 H -0.1127 0.6089 0.5437 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1209(3) 0.8213(4) 0.82865(18) 0.0349(8) Uani 1 1 d . . . . .
H25A H -0.1055 0.7628 0.8757 0.052 Uiso 1 1 calc R U . . .
H25B H -0.1964 0.8256 0.8084 0.052 Uiso 1 1 calc R U . . .
H25C H -0.1400 0.9107 0.8348 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2964(4) 0.9908(3) 0.46012(17) 0.0382(9) Uani 1 1 d . . . . .
H7 H 0.2466 1.0849 0.4518 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1352(3) 0.2726(3) 0.90569(17) 0.0342(8) Uani 1 1 d . . . . .
H32A H 0.0812 0.3300 0.8651 0.051 Uiso 1 1 calc R U . . .
H32B H 0.0788 0.2815 0.9508 0.051 Uiso 1 1 calc R U . . .
H32C H 0.1776 0.1799 0.8980 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0280(3) 0.7858(3) 0.40868(17) 0.0335(8) Uani 1 1 d . . . . .
H14 H -0.0527 0.8352 0.3619 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6145(4) 0.3277(4) 0.89943(17) 0.0417(9) Uani 1 1 d . . . . .
H18A H 0.5346 0.3850 0.9262 0.063 Uiso 1 1 calc R U . . .
H18B H 0.6848 0.2727 0.9327 0.063 Uiso 1 1 calc R U . . .
H18C H 0.5951 0.2703 0.8773 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7114(3) 0.5301(4) 0.87735(18) 0.0380(8) Uani 1 1 d . . . . .
H16A H 0.7486 0.5828 0.8430 0.057 Uiso 1 1 calc R U . . .
H16B H 0.7764 0.4686 0.9125 0.057 Uiso 1 1 calc R U . . .
H16C H 0.6310 0.5896 0.9028 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6765(3) 0.7092(4) 0.7068(2) 0.0388(8) Uani 1 1 d . . . . .
H19A H 0.6347 0.7583 0.7474 0.058 Uiso 1 1 calc R U . . .
H19B H 0.6824 0.7705 0.6632 0.058 Uiso 1 1 calc R U . . .
H19C H 0.7657 0.6397 0.7184 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8266(3) 0.3228(4) 0.78060(19) 0.0422(9) Uani 1 1 d . . . . .
H17A H 0.8088 0.2710 0.7531 0.063 Uiso 1 1 calc R U . . .
H17B H 0.8901 0.2623 0.8167 0.063 Uiso 1 1 calc R U . . .
H17C H 0.8637 0.3770 0.7475 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0996(3) 0.7229(4) 0.44798(18) 0.0406(9) Uani 1 1 d . . . . .
H15 H -0.1734 0.7282 0.4285 0.049 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
U1 N1 2.232(2) . ?
U1 N2 2.238(2) . ?
U1 N3 2.243(2) . ?
U1 C1 2.457(3) . ?
Si6 N3 1.742(2) . ?
Si6 C24 1.855(3) . ?
Si6 C23 1.863(3) . ?
Si6 C22 1.879(3) . ?
Si5 N3 1.741(2) . ?
Si5 C26 1.859(3) . ?
Si5 C25 1.876(3) . ?
Si5 C27 1.879(3) . ?
Si3 N2 1.756(2) . ?
Si3 C29 1.869(3) . ?
Si3 C30 1.874(3) . ?
Si3 C28 1.872(3) . ?
Si1 N1 1.748(2) . ?
Si1 C20 1.862(3) . ?
Si1 C19 1.867(3) . ?
Si1 C21 1.872(3) . ?
Si4 N2 1.742(2) . ?
Si4 C32 1.853(3) . ?
Si4 C33 1.866(3) . ?
Si4 C31 1.868(3) . ?
Si2 N1 1.743(2) . ?
Si2 C17 1.860(3) . ?
Si2 C18 1.868(4) . ?
Si2 C16 1.874(3) . ?
C4 C6 1.382(4) . ?
C4 C5 1.401(4) . ?
C4 C3 1.490(4) . ?
C2 C1 1.299(4) . ?
C2 C3 1.329(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 C12 1.393(4) . ?
C10 C11 1.405(4) . ?
C10 C3 1.474(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 C8 1.385(4) . ?
C6 H6 0.9500 . ?
C1 H1 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 C14 1.383(4) . ?
C11 H11 0.9500 . ?
C5 C7 1.378(5) . ?
C5 H5 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C9 C7 1.376(5) . ?
C9 H9 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 C15 1.381(5) . ?
C13 H13 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C7 H7 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15 0.9500 . ?

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 U1 N2 113.97(8) . . ?
N1 U1 N3 114.53(8) . . ?
N2 U1 N3 116.82(8) . . ?
N1 U1 C1 97.79(8) . . ?
N2 U1 C1 99.79(8) . . ?
N3 U1 C1 110.99(8) . . ?
N3 Si6 C24 110.99(13) . . ?
N3 Si6 C23 109.63(12) . . ?
C24 Si6 C23 109.55(15) . . ?
N3 Si6 C22 114.70(13) . . ?
C24 Si6 C22 107.19(15) . . ?
C23 Si6 C22 104.51(14) . . ?
N3 Si5 C26 112.45(14) . . ?
N3 Si5 C25 114.04(13) . . ?
C26 Si5 C25 107.83(15) . . ?
N3 Si5 C27 107.35(12) . . ?
C26 Si5 C27 109.43(14) . . ?
C25 Si5 C27 105.47(15) . . ?
N2 Si3 C29 110.08(12) . . ?
N2 Si3 C30 109.64(13) . . ?
C29 Si3 C30 111.42(13) . . ?
N2 Si3 C28 114.03(12) . . ?
C29 Si3 C28 106.65(16) . . ?
C30 Si3 C28 104.92(15) . . ?
N1 Si1 C20 110.72(13) . . ?
N1 Si1 C19 113.67(14) . . ?
C20 Si1 C19 106.87(16) . . ?
N1 Si1 C21 108.48(12) . . ?
C20 Si1 C21 112.57(13) . . ?
C19 Si1 C21 104.44(15) . . ?
N2 Si4 C32 112.46(13) . . ?
N2 Si4 C33 109.55(12) . . ?
C32 Si4 C33 107.26(16) . . ?
N2 Si4 C31 114.50(14) . . ?
C32 Si4 C31 107.40(16) . . ?
C33 Si4 C31 105.20(14) . . ?
N1 Si2 C17 111.88(14) . . ?
N1 Si2 C18 109.84(14) . . ?
C17 Si2 C18 108.62(18) . . ?
N1 Si2 C16 114.56(14) . . ?
C17 Si2 C16 106.99(17) . . ?
C18 Si2 C16 104.57(17) . . ?
Si2 N1 Si1 119.61(14) . . ?
Si2 N1 U1 126.23(12) . . ?
Si1 N1 U1 114.02(11) . . ?
Si4 N2 Si3 119.33(13) . . ?
Si4 N2 U1 123.19(11) . . ?
Si3 N2 U1 117.16(11) . . ?
Si5 N3 Si6 121.56(13) . . ?
Si5 N3 U1 113.65(11) . . ?
Si6 N3 U1 124.76(12) . . ?
C6 C4 C5 118.2(3) . . ?
C6 C4 C3 120.6(2) . . ?
C5 C4 C3 121.1(3) . . ?
C1 C2 C3 176.1(3) . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C10 C11 117.1(3) . . ?
C12 C10 C3 121.1(2) . . ?
C11 C10 C3 121.7(3) . . ?
C2 C3 C10 122.1(3) . . ?
C2 C3 C4 116.8(2) . . ?
C10 C3 C4 121.1(2) . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C12 C10 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C10 C12 H12 119.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C6 C8 121.5(3) . . ?
C4 C6 H6 119.2 . . ?
C8 C6 H6 119.2 . . ?
C2 C1 U1 133.2(2) . . ?
C2 C1 H1 113.4 . . ?
U1 C1 H1 113.4 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C11 C10 121.4(3) . . ?
C14 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C7 C5 C4 120.5(3) . . ?
C7 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C8 C6 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C6 C8 H8 120.4 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C9 C8 120.2(3) . . ?
C7 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C13 C12 120.7(3) . . ?
C15 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C7 C5 120.3(3) . . ?
C9 C7 H7 119.8 . . ?
C5 C7 H7 119.8 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C14 C11 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C11 C14 H14 119.8 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 C13 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C13 C15 H15 120.4 . . ?

_refine_diff_density_max         1.235
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.098


####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2098905'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-04 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 H112 Li N5 O6 Si6 U'
_chemical_formula_weight         1365.01

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.471(3)
_cell_length_b                   10.829(2)
_cell_length_c                   25.657(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.484(3)
_cell_angle_gamma                90
_cell_volume                     3449.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.24

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.503
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5499
_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 ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36346
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.797
_diffrn_reflns_theta_max         26.679
_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             14410
_reflns_number_gt                12757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.8577P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.007(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14410
_refine_ls_number_parameters     560
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.70135(2) 0.30041(5) 0.82988(2) 0.02717(8) Uani 1 1 d . . . . .
Si2 Si 0.4901(2) 0.1680(2) 0.89328(10) 0.0377(5) Uani 1 1 d . . . . .
Si4 Si 0.9442(2) 0.2799(4) 0.77921(10) 0.0483(9) Uani 1 1 d . . . . .
Si3 Si 0.8931(2) 0.0684(3) 0.85034(11) 0.0452(6) Uani 1 1 d . . . . .
Si6 Si 0.6126(2) 0.5873(2) 0.85948(9) 0.0416(6) Uani 1 1 d . . . . .
Si5 Si 0.8041(2) 0.5016(3) 0.93093(10) 0.0425(6) Uani 1 1 d . . . . .
O2 O 0.3447(6) 0.6282(7) 0.6853(3) 0.0510(17) Uani 1 1 d . . . . .
O3 O 0.1735(6) 0.5914(7) 0.5006(3) 0.0590(19) Uani 1 1 d . . . . .
N1 N 0.5545(5) 0.1777(6) 0.8363(3) 0.0318(15) Uani 1 1 d . . . . .
O6 O 0.2005(9) 0.8677(10) 0.6983(3) 0.090(3) Uani 1 1 d . . . . .
C4 C 0.6060(8) 0.3581(10) 0.6103(4) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.5512(8) 0.3916(10) 0.5619(3) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.5502 0.4757 0.5513 0.049 Uiso 1 1 calc R U . . .
N2 N 0.8612(6) 0.2097(7) 0.8208(3) 0.0382(17) Uani 1 1 d . . . . .
C24 C 0.9150(9) -0.0560(11) 0.8019(4) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.8506 -0.0640 0.7771 0.088 Uiso 1 1 calc R U . . .
H24B H 0.9289 -0.1344 0.8203 0.088 Uiso 1 1 calc R U . . .
H24C H 0.9769 -0.0346 0.7829 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6034(12) 0.2338(12) 0.6232(4) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.6387 0.2067 0.6556 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5542(8) 0.2749(9) 0.9436(3) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.6305 0.2534 0.9510 0.070 Uiso 1 1 calc R U . . .
H20B H 0.5180 0.2678 0.9757 0.070 Uiso 1 1 calc R U . . .
H20C H 0.5480 0.3599 0.9306 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4978(6) 0.3026(17) 0.5291(3) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.4623 0.3270 0.4963 0.059 Uiso 1 1 calc R U . . .
O1 O 0.3608(7) 0.7812(12) 0.6057(4) 0.092(3) Uani 1 1 d . . . . .
C6 C 0.5507(12) 0.1493(12) 0.5901(5) 0.069(3) Uani 1 1 d . . . . .
H6 H 0.5519 0.0645 0.5997 0.083 Uiso 1 1 calc R U . . .
C3 C 0.6598(6) 0.4462(8) 0.6476(3) 0.0284(17) Uani 1 1 d . . . . .
N3 N 0.7082(6) 0.4747(7) 0.8788(3) 0.0369(17) Uani 1 1 d . . . . .
C15 C 0.7258(8) 0.5965(10) 0.5823(3) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.7178 0.5357 0.5555 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8967(9) 0.3664(10) 0.9393(4) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.8552 0.2921 0.9459 0.076 Uiso 1 1 calc R U . . .
H28B H 0.9506 0.3810 0.9690 0.076 Uiso 1 1 calc R U . . .
H28C H 0.9329 0.3549 0.9074 0.076 Uiso 1 1 calc R U . . .
C10 C 0.6995(6) 0.5654(8) 0.6332(3) 0.0320(18) Uani 1 1 d . . . . .
Si1 Si 0.5061(2) 0.0983(2) 0.78086(10) 0.0370(5) Uani 1 1 d . . . . .
O5 O 0.0862(6) 0.6792(11) 0.6623(3) 0.082(3) Uani 1 1 d . . . . .
C43 C 0.4447(11) 0.6833(13) 0.6789(5) 0.0727(8) Uani 1 1 d . . . . .
H43A H 0.5029 0.6232 0.6890 0.087 Uiso 1 1 calc R U . . .
H43B H 0.4551 0.7552 0.7027 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7555(9) 0.7770(11) 0.6584(4) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.7638 0.8405 0.6840 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1488(12) 0.9723(13) 0.6837(6) 0.0727(8) Uani 1 1 d . . . . .
H35A H 0.1590 1.0332 0.7126 0.087 Uiso 1 1 calc R U . . .
H35B H 0.0707 0.9555 0.6768 0.087 Uiso 1 1 calc R U . . .
O4 O 0.1102(7) 0.8562(8) 0.4781(3) 0.066(2) Uani 1 1 d . . . . .
C50 C 0.2619(11) 0.5245(13) 0.5225(5) 0.0727(8) Uani 1 1 d . . . . .
H50A H 0.3190 0.5825 0.5364 0.087 Uiso 1 1 calc R U . . .
H50B H 0.2909 0.4738 0.4950 0.087 Uiso 1 1 calc R U . . .
C49 C 0.2009(11) 0.6651(13) 0.4586(5) 0.0727(8) Uani 1 1 d . . . . .
H49A H 0.2148 0.6114 0.4287 0.087 Uiso 1 1 calc R U . . .
H49B H 0.2677 0.7115 0.4693 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7777(10) 0.7984(17) 0.6071(4) 0.076(4) Uani 1 1 d . . . . .
H13 H 0.8045 0.8769 0.5981 0.092 Uiso 1 1 calc R U . . .
C19 C 0.4981(9) 0.0133(10) 0.9252(4) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.4594 -0.0473 0.9020 0.080 Uiso 1 1 calc R U . . .
H19B H 0.4653 0.0172 0.9583 0.080 Uiso 1 1 calc R U . . .
H19C H 0.5737 -0.0114 0.9319 0.080 Uiso 1 1 calc R U . . .
C1 C 0.6729(7) 0.3770(8) 0.7459(3) 0.0364(19) Uani 1 1 d . . . . .
C18 C 0.6213(8) 0.0455(9) 0.7454(4) 0.044(2) Uani 1 1 d . . . . .
H18A H 0.6697 0.1152 0.7409 0.067 Uiso 1 1 calc R U . . .
H18B H 0.5940 0.0134 0.7109 0.067 Uiso 1 1 calc R U . . .
H18C H 0.6606 -0.0198 0.7655 0.067 Uiso 1 1 calc R U . . .
C23 C 1.0145(9) 0.0702(11) 0.9003(5) 0.061(3) Uani 1 1 d . . . . .
H23A H 1.0798 0.0824 0.8825 0.092 Uiso 1 1 calc R U . . .
H23B H 1.0193 -0.0085 0.9192 0.092 Uiso 1 1 calc R U . . .
H23C H 1.0074 0.1378 0.9252 0.092 Uiso 1 1 calc R U . . .
N4 N 0.1804(10) 0.9350(10) 0.5923(4) 0.075(2) Uani 1 1 d . . . . .
C26 C 0.9312(11) 0.4490(12) 0.7828(4) 0.068(3) Uani 1 1 d . . . . .
H26A H 0.8840 0.4784 0.7526 0.102 Uiso 1 1 calc R U . . .
H26B H 1.0024 0.4870 0.7825 0.102 Uiso 1 1 calc R U . . .
H26C H 0.9002 0.4715 0.8152 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6718(11) 0.7054(10) 0.8162(4) 0.061(3) Uani 1 1 d . . . . .
H32A H 0.7186 0.7618 0.8378 0.091 Uiso 1 1 calc R U . . .
H32B H 0.6136 0.7524 0.7970 0.091 Uiso 1 1 calc R U . . .
H32C H 0.7140 0.6632 0.7912 0.091 Uiso 1 1 calc R U . . .
C39 C 0.0706(10) 0.5074(13) 0.6084(5) 0.0727(8) Uani 1 1 d . . . . .
H39A H 0.0428 0.5415 0.5740 0.087 Uiso 1 1 calc R U . . .
H39B H 0.0440 0.4215 0.6100 0.087 Uiso 1 1 calc R U . . .
C16 C 0.4282(10) -0.0447(10) 0.7946(5) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.4778 -0.1080 0.8100 0.090 Uiso 1 1 calc R U . . .
H16B H 0.3909 -0.0759 0.7619 0.090 Uiso 1 1 calc R U . . .
H16C H 0.3752 -0.0249 0.8192 0.090 Uiso 1 1 calc R U . . .
C25 C 1.0915(8) 0.2455(14) 0.7976(5) 0.074(4) Uani 1 1 d . . . . .
H25A H 1.1138 0.2813 0.8320 0.111 Uiso 1 1 calc R U . . .
H25B H 1.1345 0.2814 0.7714 0.111 Uiso 1 1 calc R U . . .
H25C H 1.1025 0.1559 0.7990 0.111 Uiso 1 1 calc R U . . .
C14 C 0.7625(11) 0.7118(13) 0.5705(4) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.7771 0.7299 0.5356 0.087 Uiso 1 1 calc R U . . .
C47 C 0.0580(11) 0.8301(11) 0.5222(5) 0.0727(8) Uani 1 1 d . . . . .
H47A H 0.0855 0.7517 0.5382 0.087 Uiso 1 1 calc R U . . .
H47B H -0.0203 0.8210 0.5124 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7205(7) 0.6592(9) 0.6711(3) 0.0380(19) Uani 1 1 d . . . . .
H11 H 0.7104 0.6415 0.7066 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7782(9) 0.0190(11) 0.8878(4) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.7565 0.0880 0.9091 0.085 Uiso 1 1 calc R U . . .
H22B H 0.8010 -0.0507 0.9106 0.085 Uiso 1 1 calc R U . . .
H22C H 0.7172 -0.0063 0.8632 0.085 Uiso 1 1 calc R U . . .
C45 C 0.2420(11) 0.4543(13) 0.6604(5) 0.0727(8) Uani 1 1 d . . . . .
H45A H 0.2464 0.3634 0.6571 0.087 Uiso 1 1 calc R U . . .
H45B H 0.1897 0.4723 0.6861 0.087 Uiso 1 1 calc R U . . .
C27 C 0.9145(9) 0.2273(13) 0.7099(4) 0.063(3) Uani 1 1 d . . . . .
H27A H 0.9151 0.1369 0.7087 0.095 Uiso 1 1 calc R U . . .
H27B H 0.9694 0.2598 0.6887 0.095 Uiso 1 1 calc R U . . .
H27C H 0.8434 0.2577 0.6961 0.095 Uiso 1 1 calc R U . . .
N5 N 0.2000(10) 0.5030(11) 0.6109(4) 0.075(2) Uani 1 1 d . . . . .
C48 C 0.1132(11) 0.7532(12) 0.4418(6) 0.0727(8) Uani 1 1 d . . . . .
H48A H 0.1240 0.7852 0.4066 0.087 Uiso 1 1 calc R U . . .
H48B H 0.0433 0.7093 0.4394 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7492(9) 0.5208(13) 0.9950(4) 0.061(3) Uani 1 1 d . . . . .
H29A H 0.7050 0.5956 0.9944 0.091 Uiso 1 1 calc R U . . .
H29B H 0.8088 0.5279 1.0227 0.091 Uiso 1 1 calc R U . . .
H29C H 0.7049 0.4489 1.0019 0.091 Uiso 1 1 calc R U . . .
C46 C 0.0791(11) 0.9382(13) 0.5619(5) 0.0727(8) Uani 1 1 d . . . . .
H46A H 0.0735 1.0170 0.5424 0.087 Uiso 1 1 calc R U . . .
H46B H 0.0216 0.9377 0.5860 0.087 Uiso 1 1 calc R U . . .
C34 C 0.1915(11) 1.0270(13) 0.6339(5) 0.0727(8) Uani 1 1 d . . . . .
H34A H 0.1499 1.1020 0.6228 0.087 Uiso 1 1 calc R U . . .
H34B H 0.2681 1.0505 0.6414 0.087 Uiso 1 1 calc R U . . .
Li1 Li 0.2250(13) 0.726(2) 0.6387(10) 0.071(6) Uani 1 1 d . . . . .
C7 C 0.4963(12) 0.1846(12) 0.5434(4) 0.070(4) Uani 1 1 d . . . . .
H7 H 0.4579 0.1253 0.5216 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5579(10) 0.6717(10) 0.9152(4) 0.057(3) Uani 1 1 d . . . . .
H33A H 0.5346 0.6119 0.9404 0.086 Uiso 1 1 calc R U . . .
H33B H 0.4965 0.7226 0.9017 0.086 Uiso 1 1 calc R U . . .
H33C H 0.6143 0.7248 0.9324 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4533(11) 0.7236(13) 0.6257(5) 0.0727(8) Uani 1 1 d . . . . .
H42A H 0.5148 0.7812 0.6251 0.087 Uiso 1 1 calc R U . . .
H42B H 0.4673 0.6513 0.6037 0.087 Uiso 1 1 calc R U . . .
C40 C 0.2728(11) 0.9492(13) 0.5616(5) 0.0727(8) Uani 1 1 d . . . . .
H40A H 0.2570 0.9058 0.5278 0.087 Uiso 1 1 calc R U . . .
H40B H 0.2819 1.0380 0.5539 0.087 Uiso 1 1 calc R U . . .
C2 C 0.6680(6) 0.4122(8) 0.7005(3) 0.0295(17) Uani 1 1 d . . . . .
C31 C 0.4934(9) 0.5136(10) 0.8229(4) 0.053(3) Uani 1 1 d . . . . .
H31A H 0.5164 0.4679 0.7929 0.079 Uiso 1 1 calc R U . . .
H31B H 0.4415 0.5775 0.8103 0.079 Uiso 1 1 calc R U . . .
H31C H 0.4595 0.4567 0.8460 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8866(10) 0.6425(10) 0.9205(5) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.9104 0.6405 0.8852 0.093 Uiso 1 1 calc R U . . .
H30B H 0.9497 0.6441 0.9464 0.093 Uiso 1 1 calc R U . . .
H30C H 0.8430 0.7166 0.9244 0.093 Uiso 1 1 calc R U . . .
C21 C 0.3454(9) 0.2091(12) 0.8813(5) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.3385 0.2934 0.8674 0.089 Uiso 1 1 calc R U . . .
H21B H 0.3118 0.2042 0.9142 0.089 Uiso 1 1 calc R U . . .
H21C H 0.3095 0.1514 0.8559 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4179(8) 0.1969(10) 0.7357(4) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.3533 0.2198 0.7524 0.074 Uiso 1 1 calc R U . . .
H17B H 0.3967 0.1513 0.7033 0.074 Uiso 1 1 calc R U . . .
H17C H 0.4570 0.2718 0.7274 0.074 Uiso 1 1 calc R U . . .
C44 C 0.3470(11) 0.4993(13) 0.6817(6) 0.0727(8) Uani 1 1 d . . . . .
H44A H 0.3659 0.4632 0.7168 0.087 Uiso 1 1 calc R U . . .
H44B H 0.4025 0.4738 0.6588 0.087 Uiso 1 1 calc R U . . .
C41 C 0.3740(11) 0.9020(13) 0.5872(6) 0.0727(8) Uani 1 1 d . . . . .
H41A H 0.4295 0.9022 0.5621 0.087 Uiso 1 1 calc R U . . .
H41B H 0.3991 0.9564 0.6169 0.087 Uiso 1 1 calc R U . . .
C51 C 0.2333(11) 0.4434(13) 0.5652(5) 0.0727(8) Uani 1 1 d . . . . .
H51A H 0.1744 0.3881 0.5510 0.087 Uiso 1 1 calc R U . . .
H51B H 0.2964 0.3908 0.5761 0.087 Uiso 1 1 calc R U . . .
C38 C 0.0256(11) 0.5765(13) 0.6477(5) 0.0727(8) Uani 1 1 d . . . . .
H38A H -0.0481 0.6027 0.6346 0.087 Uiso 1 1 calc R U . . .
H38B H 0.0202 0.5234 0.6788 0.087 Uiso 1 1 calc R U . . .
C37 C 0.0581(11) 0.7444(13) 0.7121(5) 0.0727(8) Uani 1 1 d . . . . .
H37A H 0.0031 0.8090 0.7035 0.087 Uiso 1 1 calc R U . . .
H37B H 0.0296 0.6845 0.7364 0.087 Uiso 1 1 calc R U . . .
C36 C 0.1573(9) 0.799(2) 0.7354(5) 0.0727(8) Uani 1 1 d . . . . .
H36A H 0.1425 0.8518 0.7654 0.087 Uiso 1 1 calc R U . . .
H36B H 0.2083 0.7333 0.7484 0.087 Uiso 1 1 calc R U . . .
C54 C 0.211(3) 0.5801(19) 0.9150(9) 0.203(6) Uiso 1 1 d D . . . .
H54A H 0.1389 0.5578 0.8976 0.243 Uiso 1 1 calc R U . . .
H54B H 0.2662 0.5435 0.8947 0.243 Uiso 1 1 calc R U . . .
C52 C 0.196(2) 0.763(3) 0.8676(11) 0.203(6) Uiso 1 1 d D . . . .
H52A H 0.2616 0.7764 0.8505 0.304 Uiso 1 1 calc R U . . .
H52B H 0.1592 0.8416 0.8718 0.304 Uiso 1 1 calc R U . . .
H52C H 0.1479 0.7070 0.8461 0.304 Uiso 1 1 calc R U . . .
C53 C 0.222(3) 0.710(2) 0.9163(11) 0.203(6) Uiso 1 1 d D . . . .
H53A H 0.1746 0.7444 0.9415 0.243 Uiso 1 1 calc R U . . .
H53B H 0.2972 0.7309 0.9288 0.243 Uiso 1 1 calc R U . . .
C55 C 0.221(3) 0.533(3) 0.9662(9) 0.203(6) Uiso 1 1 d D . . . .
H55A H 0.1724 0.5782 0.9876 0.243 Uiso 1 1 calc R U . . .
H55B H 0.2962 0.5466 0.9819 0.243 Uiso 1 1 calc R U . . .
C56 C 0.198(3) 0.406(3) 0.9670(11) 0.203(6) Uiso 1 1 d D . . . .
H56A H 0.2636 0.3599 0.9773 0.304 Uiso 1 1 calc R U . . .
H56B H 0.1678 0.3801 0.9320 0.304 Uiso 1 1 calc R U . . .
H56C H 0.1448 0.3909 0.9922 0.304 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
U1 N2 2.254(7) . ?
U1 N3 2.264(7) . ?
U1 N1 2.281(7) . ?
U1 C1 2.305(8) . ?
U1 Si6 3.408(3) . ?
U1 Si4 3.416(3) . ?
U1 Si1 3.423(3) . ?
Si2 N1 1.738(7) . ?
Si2 C21 1.855(11) . ?
Si2 C20 1.857(10) . ?
Si2 C19 1.863(11) . ?
Si4 N2 1.733(9) . ?
Si4 C26 1.842(14) . ?
Si4 C27 1.869(10) . ?
Si4 C25 1.889(11) . ?
Si3 N2 1.736(8) . ?
Si3 C24 1.870(11) . ?
Si3 C22 1.878(12) . ?
Si3 C23 1.888(10) . ?
Si6 N3 1.745(8) . ?
Si6 C31 1.861(11) . ?
Si6 C33 1.878(11) . ?
Si6 C32 1.891(12) . ?
Si5 N3 1.731(7) . ?
Si5 C28 1.865(11) . ?
Si5 C29 1.852(11) . ?
Si5 C30 1.874(11) . ?
O2 C44 1.400(15) . ?
O2 C43 1.406(15) . ?
O2 Li1 2.11(2) . ?
O3 C50 1.391(15) . ?
O3 C49 1.410(15) . ?
N1 Si1 1.721(7) . ?
O6 C35 1.338(16) . ?
O6 C36 1.362(17) . ?
O6 Li1 2.20(2) . ?
C4 C5 1.387(13) . ?
C4 C9 1.405(13) . ?
C4 C3 1.468(12) . ?
C9 C8 1.406(17) . ?
C9 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 C6 1.373(16) . ?
C5 H5 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 C7 1.33(2) . ?
C8 H8 0.9500 . ?
O1 C42 1.369(16) . ?
O1 C41 1.406(18) . ?
O1 Li1 2.05(2) . ?
C6 C7 1.373(17) . ?
C6 H6 0.9500 . ?
C3 C2 1.403(11) . ?
C3 C10 1.443(12) . ?
C15 C14 1.373(15) . ?
C15 C10 1.418(12) . ?
C15 H15 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 C11 1.413(12) . ?
Si1 C18 1.862(10) . ?
Si1 C17 1.858(9) . ?
Si1 C16 1.880(11) . ?
O5 C38 1.376(16) . ?
O5 C37 1.530(16) . ?
O5 Li1 1.96(2) . ?
C43 C42 1.446(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C12 C13 1.389(14) . ?
C12 C11 1.396(15) . ?
C12 H12 0.9500 . ?
C35 C34 1.548(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O4 C47 1.387(15) . ?
O4 C48 1.456(15) . ?
C50 C51 1.473(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49 C48 1.483(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C13 C14 1.329(19) . ?
C13 H13 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 C2 1.221(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N4 C46 1.420(16) . ?
N4 C34 1.457(16) . ?
N4 C40 1.465(17) . ?
N4 Li1 2.59(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 C38 1.414(18) . ?
C39 N5 1.609(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14 0.9500 . ?
C47 C46 1.558(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C11 H11 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45 N5 1.428(16) . ?
C45 C44 1.45(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N5 C51 1.434(17) . ?
N5 Li1 2.53(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C7 H7 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 C41 1.459(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 C36 1.447(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C54 C55 1.403(19) . ?
C54 C53 1.410(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C52 C53 1.386(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 C56 1.403(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N2 U1 N3 115.7(3) . . ?
N2 U1 N1 118.5(3) . . ?
N3 U1 N1 115.7(3) . . ?
N2 U1 C1 96.8(3) . . ?
N3 U1 C1 102.3(3) . . ?
N1 U1 C1 103.0(3) . . ?
N2 U1 Si6 136.8(2) . . ?
N3 U1 Si6 27.43(19) . . ?
N1 U1 Si6 103.59(18) . . ?
C1 U1 Si6 81.7(2) . . ?
N2 U1 Si4 26.8(2) . . ?
N3 U1 Si4 106.1(2) . . ?
N1 U1 Si4 137.44(19) . . ?
C1 U1 Si4 74.3(2) . . ?
Si6 U1 Si4 117.58(9) . . ?
N2 U1 Si1 106.8(2) . . ?
N3 U1 Si1 136.5(2) . . ?
N1 U1 Si1 26.64(18) . . ?
C1 U1 Si1 81.1(2) . . ?
Si6 U1 Si1 115.47(7) . . ?
Si4 U1 Si1 116.36(7) . . ?
N1 Si2 C21 111.5(5) . . ?
N1 Si2 C20 110.1(4) . . ?
C21 Si2 C20 108.3(5) . . ?
N1 Si2 C19 114.4(4) . . ?
C21 Si2 C19 107.4(5) . . ?
C20 Si2 C19 104.7(5) . . ?
N2 Si4 C26 110.1(5) . . ?
N2 Si4 C27 112.1(5) . . ?
C26 Si4 C27 109.8(6) . . ?
N2 Si4 C25 112.5(5) . . ?
C26 Si4 C25 105.8(6) . . ?
C27 Si4 C25 106.1(5) . . ?
N2 Si4 U1 35.9(2) . . ?
C26 Si4 U1 80.2(4) . . ?
C27 Si4 U1 106.2(3) . . ?
C25 Si4 U1 142.5(4) . . ?
N2 Si3 C24 112.7(5) . . ?
N2 Si3 C22 108.7(4) . . ?
C24 Si3 C22 107.6(6) . . ?
N2 Si3 C23 115.0(5) . . ?
C24 Si3 C23 107.5(5) . . ?
C22 Si3 C23 104.9(5) . . ?
N3 Si6 C31 109.6(4) . . ?
N3 Si6 C33 114.3(4) . . ?
C31 Si6 C33 105.2(5) . . ?
N3 Si6 C32 110.2(5) . . ?
C31 Si6 C32 109.3(5) . . ?
C33 Si6 C32 108.0(5) . . ?
N3 Si6 U1 36.7(2) . . ?
C31 Si6 U1 76.0(3) . . ?
C33 Si6 U1 139.7(4) . . ?
C32 Si6 U1 109.4(3) . . ?
N3 Si5 C28 109.3(4) . . ?
N3 Si5 C29 114.7(5) . . ?
C28 Si5 C29 105.2(5) . . ?
N3 Si5 C30 112.0(5) . . ?
C28 Si5 C30 108.3(6) . . ?
C29 Si5 C30 106.9(6) . . ?
C44 O2 C43 113.0(10) . . ?
C44 O2 Li1 118.9(9) . . ?
C43 O2 Li1 107.9(9) . . ?
C50 O3 C49 111.3(10) . . ?
Si1 N1 Si2 120.7(4) . . ?
Si1 N1 U1 116.9(4) . . ?
Si2 N1 U1 122.3(4) . . ?
C35 O6 C36 116.5(12) . . ?
C35 O6 Li1 119.3(10) . . ?
C36 O6 Li1 101.3(13) . . ?
C5 C4 C9 116.2(10) . . ?
C5 C4 C3 119.7(10) . . ?
C9 C4 C3 124.1(10) . . ?
C4 C9 C8 120.9(11) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
Si4 N2 Si3 122.0(4) . . ?
Si4 N2 U1 117.3(4) . . ?
Si3 N2 U1 120.5(4) . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C5 C6 121.3(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 C9 120.8(10) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C42 O1 C41 115.4(11) . . ?
C42 O1 Li1 114.4(11) . . ?
C41 O1 Li1 122.4(11) . . ?
C7 C6 C5 121.4(12) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C2 C3 C10 119.1(7) . . ?
C2 C3 C4 116.6(8) . . ?
C10 C3 C4 124.2(7) . . ?
Si5 N3 Si6 120.3(4) . . ?
Si5 N3 U1 123.8(4) . . ?
Si6 N3 U1 115.9(3) . . ?
C14 C15 C10 122.0(10) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C10 C15 114.8(8) . . ?
C11 C10 C3 120.9(7) . . ?
C15 C10 C3 124.2(8) . . ?
N1 Si1 C18 109.3(4) . . ?
N1 Si1 C17 111.6(4) . . ?
C18 Si1 C17 108.0(5) . . ?
N1 Si1 C16 113.8(4) . . ?
C18 Si1 C16 106.0(5) . . ?
C17 Si1 C16 107.8(5) . . ?
N1 Si1 U1 36.5(2) . . ?
C18 Si1 U1 79.7(3) . . ?
C17 Si1 U1 102.7(3) . . ?
C16 Si1 U1 145.1(4) . . ?
C38 O5 C37 115.8(10) . . ?
C38 O5 Li1 127.4(10) . . ?
C37 O5 Li1 114.7(10) . . ?
O2 C43 C42 112.7(11) . . ?
O2 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
O2 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C13 C12 C11 117.9(11) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
O6 C35 C34 111.1(12) . . ?
O6 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
O6 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C47 O4 C48 114.1(10) . . ?
O3 C50 C51 111.8(12) . . ?
O3 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
O3 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
O3 C49 C48 111.1(11) . . ?
O3 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
O3 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C14 C13 C12 121.6(13) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C1 U1 173.3(8) . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C46 N4 C34 113.7(11) . . ?
C46 N4 C40 113.9(10) . . ?
C34 N4 C40 107.3(11) . . ?
C46 N4 Li1 114.5(9) . . ?
C34 N4 Li1 105.0(9) . . ?
C40 N4 Li1 101.1(9) . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C39 N5 116.9(11) . . ?
C38 C39 H39A 108.1 . . ?
N5 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
N5 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C14 C15 120.9(11) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
O4 C47 C46 108.5(10) . . ?
O4 C47 H47A 110.0 . . ?
C46 C47 H47A 110.0 . . ?
O4 C47 H47B 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C12 C11 C10 122.5(9) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C45 C44 116.9(12) . . ?
N5 C45 H45A 108.1 . . ?
C44 C45 H45A 108.1 . . ?
N5 C45 H45B 108.1 . . ?
C44 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C45 N5 C51 116.8(11) . . ?
C45 N5 C39 109.1(11) . . ?
C51 N5 C39 110.4(10) . . ?
C45 N5 Li1 94.4(9) . . ?
C51 N5 Li1 128.5(10) . . ?
C39 N5 Li1 94.5(8) . . ?
O4 C48 C49 111.7(11) . . ?
O4 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
O4 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C46 C47 115.3(11) . . ?
N4 C46 H46A 108.5 . . ?
C47 C46 H46A 108.5 . . ?
N4 C46 H46B 108.5 . . ?
C47 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
N4 C34 C35 109.1(11) . . ?
N4 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
N4 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O5 Li1 O1 173.2(15) . . ?
O5 Li1 O2 107.0(13) . . ?
O1 Li1 O2 79.2(7) . . ?
O5 Li1 O6 77.4(8) . . ?
O1 Li1 O6 105.1(10) . . ?
O2 Li1 O6 95.4(10) . . ?
O5 Li1 N5 75.4(8) . . ?
O1 Li1 N5 104.1(9) . . ?
O2 Li1 N5 74.9(7) . . ?
O6 Li1 N5 146.8(12) . . ?
O5 Li1 N4 102.3(9) . . ?
O1 Li1 N4 73.0(9) . . ?
O2 Li1 N4 144.1(10) . . ?
O6 Li1 N4 71.0(7) . . ?
N5 Li1 N4 133.5(10) . . ?
C8 C7 C6 119.3(11) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C42 C43 110.9(12) . . ?
O1 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C41 C40 N4 114.3(12) . . ?
C41 C40 H40A 108.7 . . ?
N4 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
N4 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C1 C2 C3 176.7(9) . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C44 C45 109.6(11) . . ?
O2 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
O2 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
O1 C41 C40 110.7(12) . . ?
O1 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N5 C51 C50 116.6(12) . . ?
N5 C51 H51A 108.1 . . ?
C50 C51 H51A 108.1 . . ?
N5 C51 H51B 108.1 . . ?
C50 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
O5 C38 C39 112.1(12) . . ?
O5 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
O5 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C36 C37 O5 106.2(11) . . ?
C36 C37 H37A 110.5 . . ?
O5 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
O5 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O6 C36 C37 108.2(11) . . ?
O6 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O6 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C55 C54 C53 110(2) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C53 C54 112(2) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C54 C55 C56 112(2) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.107


####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2098904'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-04 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            'C33 H65 N3 Si6 Th'
_chemical_formula_weight         904.46

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'
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                   11.816(3)
_cell_length_b                   19.383(5)
_cell_length_c                   19.538(5)
_cell_angle_alpha                97.533(3)
_cell_angle_beta                 101.555(3)
_cell_angle_gamma                91.603(3)
_cell_volume                     4339.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.74

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.626
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5807
_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 ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43276
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.061
_diffrn_reflns_theta_max         26.793
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18382
_reflns_number_gt                14311
_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)+(0.0343P)²+14.1762P] 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         18382
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.33794(2) 0.47933(2) 0.72335(2) 0.01229(5) Uani 1 1 d . . . . .
Th2 Th 0.69146(2) 0.00354(2) 0.76475(2) 0.01385(5) Uani 1 1 d . . . . .
Si1 Si 0.58911(12) 0.45725(8) 0.65391(8) 0.0184(3) Uani 1 1 d . . . . .
Si6 Si 0.28833(11) 0.30528(7) 0.71482(7) 0.0145(3) Uani 1 1 d . . . . .
Si5 Si 0.13730(12) 0.36190(7) 0.59265(8) 0.0185(3) Uani 1 1 d . . . . .
Si8 Si 0.45080(12) 0.03918(7) 0.84825(8) 0.0184(3) Uani 1 1 d . . . . .
Si7 Si 0.40171(11) -0.04303(7) 0.70211(7) 0.0154(3) Uani 1 1 d . . . . .
Si2 Si 0.62047(11) 0.54039(7) 0.80071(7) 0.0155(3) Uani 1 1 d . . . . .
Si3 Si 0.28046(12) 0.64371(7) 0.65639(8) 0.0197(3) Uani 1 1 d . . . . .
Si4 Si 0.11390(12) 0.58512(8) 0.73330(8) 0.0201(3) Uani 1 1 d . . . . .
Si11 Si 0.76161(12) 0.17655(7) 0.78860(8) 0.0201(3) Uani 1 1 d . . . . .
Si9 Si 0.71311(13) -0.14536(7) 0.85669(8) 0.0219(3) Uani 1 1 d . . . . .
Si12 Si 0.92894(14) 0.10448(9) 0.89054(9) 0.0295(4) Uani 1 1 d . . . . .
Si10 Si 0.86278(15) -0.13569(10) 0.74866(9) 0.0345(4) Uani 1 1 d . . . . .
N1 N 0.5326(3) 0.4952(2) 0.7247(2) 0.0143(8) Uani 1 1 d . . . . .
N4 N 0.5011(3) -0.0013(2) 0.7758(2) 0.0154(9) Uani 1 1 d . . . . .
N3 N 0.2453(3) 0.3745(2) 0.6690(2) 0.0164(9) Uani 1 1 d . . . . .
N6 N 0.8090(4) 0.0996(2) 0.8206(2) 0.0219(10) Uani 1 1 d . . . . .
N2 N 0.2400(3) 0.5771(2) 0.6998(2) 0.0150(9) Uani 1 1 d . . . . .
N5 N 0.7624(4) -0.1008(2) 0.7961(2) 0.0202(9) Uani 1 1 d . . . . .
C32 C 0.4301(4) 0.3339(3) 0.7773(3) 0.0202(11) Uani 1 1 d . . . . .
H32A H 0.4880 0.3453 0.7504 0.030 Uiso 1 1 calc R U . . .
H32B H 0.4565 0.2961 0.8044 0.030 Uiso 1 1 calc R U . . .
H32C H 0.4196 0.3752 0.8098 0.030 Uiso 1 1 calc R U . . .
C48 C 0.6743(5) 0.2119(3) 0.5381(3) 0.0219(11) Uani 1 1 d . . . . .
H48 H 0.7533 0.2281 0.5511 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7052(4) 0.0423(3) 0.5971(3) 0.0188(11) Uani 1 1 d . . . . .
C43 C 0.6442(4) 0.1425(3) 0.5404(3) 0.0176(11) Uani 1 1 d . . . . .
C15 C 0.3536(5) 0.2897(3) 0.9603(3) 0.0260(12) Uani 1 1 d . . . . .
H15 H 0.2767 0.2701 0.9446 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5457(5) 0.6200(3) 0.8311(3) 0.0213(11) Uani 1 1 d . . . . .
H21A H 0.5626 0.6583 0.8059 0.032 Uiso 1 1 calc R U . . .
H21B H 0.5736 0.6338 0.8820 0.032 Uiso 1 1 calc R U . . .
H21C H 0.4619 0.6093 0.8213 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4685(5) -0.1224(3) 0.6631(3) 0.0215(11) Uani 1 1 d . . . . .
H51A H 0.5524 -0.1134 0.6705 0.032 Uiso 1 1 calc R U . . .
H51B H 0.4357 -0.1325 0.6124 0.032 Uiso 1 1 calc R U . . .
H51C H 0.4520 -0.1624 0.6861 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6494(4) 0.4835(3) 0.8717(3) 0.0237(12) Uani 1 1 d . . . . .
H19A H 0.5762 0.4695 0.8836 0.036 Uiso 1 1 calc R U . . .
H19B H 0.7003 0.5093 0.9136 0.036 Uiso 1 1 calc R U . . .
H19C H 0.6870 0.4420 0.8551 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3764(5) 0.3610(3) 0.9601(3) 0.0188(11) Uani 1 1 d . . . . .
C2 C 0.3086(4) 0.4541(3) 0.8946(3) 0.0185(11) Uani 1 1 d . . . . .
C36 C 0.7338(4) 0.0927(3) 0.5635(3) 0.0182(11) Uani 1 1 d . . . . .
C1 C 0.3350(4) 0.4963(3) 0.8535(3) 0.0184(11) Uani 1 1 d . . . . .
H1 H 0.3575 0.5424 0.8765 0.022 Uiso 1 1 calc R U . . .
C31 C 0.1834(5) 0.2810(3) 0.7684(3) 0.0255(12) Uani 1 1 d . . . . .
H31A H 0.1666 0.3227 0.7980 0.038 Uiso 1 1 calc R U . . .
H31B H 0.2167 0.2469 0.7984 0.038 Uiso 1 1 calc R U . . .
H31C H 0.1117 0.2607 0.7369 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9455(5) 0.0744(3) 0.5908(3) 0.0312(14) Uani 1 1 d . . . . .
H38 H 0.9359 0.0572 0.6328 0.037 Uiso 1 1 calc R U . . .
C37 C 0.8512(4) 0.0985(3) 0.5471(3) 0.0219(12) Uani 1 1 d . . . . .
C46 C 0.4748(5) 0.2352(3) 0.4991(3) 0.0283(13) Uani 1 1 d . . . . .
H46 H 0.4176 0.2665 0.4840 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5901(5) 0.2579(3) 0.5170(3) 0.0273(13) Uani 1 1 d . . . . .
H47 H 0.6120 0.3050 0.5149 0.033 Uiso 1 1 calc R U . . .
C42 C 0.8693(5) 0.1257(3) 0.4873(3) 0.0298(13) Uani 1 1 d . . . . .
H42 H 0.8065 0.1430 0.4570 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3388(5) 0.1029(3) 0.8236(3) 0.0278(13) Uani 1 1 d . . . . .
H53A H 0.3730 0.1406 0.8042 0.042 Uiso 1 1 calc R U . . .
H53B H 0.3106 0.1223 0.8656 0.042 Uiso 1 1 calc R U . . .
H53C H 0.2742 0.0791 0.7881 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6747(4) -0.0041(3) 0.6325(3) 0.0213(11) Uani 1 1 d . . . . .
H34 H 0.6415 -0.0468 0.6054 0.026 Uiso 1 1 calc R U . . .
C54 C 0.5755(5) 0.0898(3) 0.9113(3) 0.0247(12) Uani 1 1 d . . . . .
H54A H 0.6453 0.0633 0.9127 0.037 Uiso 1 1 calc R U . . .
H54B H 0.5579 0.0976 0.9585 0.037 Uiso 1 1 calc R U . . .
H54C H 0.5885 0.1347 0.8955 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2829(4) 0.4067(3) 0.9331(3) 0.0185(11) Uani 1 1 d . . . . .
C62 C 0.8552(5) 0.2097(3) 0.7327(3) 0.0261(12) Uani 1 1 d . . . . .
H62A H 0.9300 0.2275 0.7622 0.039 Uiso 1 1 calc R U . . .
H62B H 0.8176 0.2473 0.7094 0.039 Uiso 1 1 calc R U . . .
H62C H 0.8672 0.1717 0.6969 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4907(4) 0.3874(3) 0.9821(3) 0.0212(11) Uani 1 1 d . . . . .
H11 H 0.5083 0.4355 0.9820 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0524(5) 0.4956(3) 0.7386(3) 0.0285(13) Uani 1 1 d . . . . .
H27A H 0.0077 0.4754 0.6921 0.043 Uiso 1 1 calc R U . . .
H27B H 0.0019 0.4992 0.7729 0.043 Uiso 1 1 calc R U . . .
H27C H 0.1157 0.4658 0.7535 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3906(5) -0.0234(3) 0.8984(3) 0.0318(14) Uani 1 1 d . . . . .
H52A H 0.3193 -0.0469 0.8692 0.048 Uiso 1 1 calc R U . . .
H52B H 0.3735 0.0020 0.9416 0.048 Uiso 1 1 calc R U . . .
H52C H 0.4472 -0.0581 0.9107 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6721(5) 0.5177(3) 0.6124(3) 0.0322(14) Uani 1 1 d . . . . .
H18A H 0.6288 0.5594 0.6049 0.048 Uiso 1 1 calc R U . . .
H18B H 0.6836 0.4941 0.5670 0.048 Uiso 1 1 calc R U . . .
H18C H 0.7475 0.5313 0.6436 0.048 Uiso 1 1 calc R U . . .
C50 C 0.2631(4) -0.0751(3) 0.7225(3) 0.0272(13) Uani 1 1 d . . . . .
H50A H 0.2794 -0.1089 0.7559 0.041 Uiso 1 1 calc R U . . .
H50B H 0.2120 -0.0975 0.6789 0.041 Uiso 1 1 calc R U . . .
H50C H 0.2252 -0.0357 0.7433 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4425(5) 0.2474(3) 0.9831(3) 0.0298(13) Uani 1 1 d . . . . .
H14 H 0.4253 0.1993 0.9837 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7628(5) 0.5737(3) 0.7870(3) 0.0300(13) Uani 1 1 d . . . . .
H20A H 0.8048 0.5346 0.7694 0.045 Uiso 1 1 calc R U . . .
H20B H 0.8083 0.5974 0.8319 0.045 Uiso 1 1 calc R U . . .
H20C H 0.7500 0.6067 0.7526 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5797(5) 0.3446(3) 1.0042(3) 0.0268(13) Uani 1 1 d . . . . .
H12 H 0.6572 0.3635 1.0188 0.032 Uiso 1 1 calc R U . . .
C33 C 0.3144(5) 0.2252(3) 0.6571(3) 0.0281(13) Uani 1 1 d . . . . .
H33A H 0.2408 0.2057 0.6271 0.042 Uiso 1 1 calc R U . . .
H33B H 0.3485 0.1908 0.6864 0.042 Uiso 1 1 calc R U . . .
H33C H 0.3675 0.2372 0.6273 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1778(5) 0.3061(3) 0.5159(3) 0.0287(13) Uani 1 1 d . . . . .
H30A H 0.2446 0.3284 0.5031 0.043 Uiso 1 1 calc R U . . .
H30B H 0.1124 0.3006 0.4755 0.043 Uiso 1 1 calc R U . . .
H30C H 0.1976 0.2602 0.5290 0.043 Uiso 1 1 calc R U . . .
C63 C 0.6122(4) 0.1561(3) 0.7314(3) 0.0224(12) Uani 1 1 d . . . . .
H63A H 0.6160 0.1198 0.6922 0.034 Uiso 1 1 calc R U . . .
H63B H 0.5833 0.1983 0.7128 0.034 Uiso 1 1 calc R U . . .
H63C H 0.5598 0.1398 0.7597 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3651(4) 0.0164(3) 0.6343(3) 0.0241(12) Uani 1 1 d . . . . .
H49A H 0.3257 0.0560 0.6532 0.036 Uiso 1 1 calc R U . . .
H49B H 0.3142 -0.0090 0.5921 0.036 Uiso 1 1 calc R U . . .
H49C H 0.4363 0.0333 0.6219 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4291(5) 0.6342(3) 0.6393(3) 0.0305(14) Uani 1 1 d . . . . .
H22A H 0.4831 0.6301 0.6835 0.046 Uiso 1 1 calc R U . . .
H22B H 0.4527 0.6753 0.6200 0.046 Uiso 1 1 calc R U . . .
H22C H 0.4298 0.5924 0.6053 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1444(5) 0.3670(3) 1.0045(3) 0.0266(13) Uani 1 1 d . . . . .
H9 H 0.2059 0.3464 1.0326 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6861(5) 0.3858(3) 0.6775(3) 0.0319(14) Uani 1 1 d . . . . .
H17A H 0.7457 0.4031 0.7193 0.048 Uiso 1 1 calc R U . . .
H17B H 0.7230 0.3700 0.6380 0.048 Uiso 1 1 calc R U . . .
H17C H 0.6405 0.3467 0.6875 0.048 Uiso 1 1 calc R U . . .
C44 C 0.5265(4) 0.1210(3) 0.5230(3) 0.0210(11) Uani 1 1 d . . . . .
H44 H 0.5039 0.0740 0.5250 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1660(5) 0.4004(3) 0.9498(3) 0.0229(12) Uani 1 1 d . . . . .
C13 C 0.5552(5) 0.2740(3) 1.0048(3) 0.0309(14) Uani 1 1 d . . . . .
H13 H 0.6155 0.2446 1.0200 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4618(5) 0.4212(3) 0.5827(3) 0.0259(12) Uani 1 1 d . . . . .
H16A H 0.4257 0.3806 0.5967 0.039 Uiso 1 1 calc R U . . .
H16B H 0.4880 0.4073 0.5387 0.039 Uiso 1 1 calc R U . . .
H16C H 0.4053 0.4570 0.5757 0.039 Uiso 1 1 calc R U . . .
C45 C 0.4426(5) 0.1670(3) 0.5030(3) 0.0249(12) Uani 1 1 d . . . . .
H45 H 0.3632 0.1517 0.4920 0.030 Uiso 1 1 calc R U . . .
C41 C 0.9795(6) 0.1277(3) 0.4717(4) 0.0393(16) Uani 1 1 d . . . . .
H41 H 0.9911 0.1469 0.4312 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1102(5) 0.4476(3) 0.5593(3) 0.0262(12) Uani 1 1 d . . . . .
H28A H 0.0896 0.4810 0.5963 0.039 Uiso 1 1 calc R U . . .
H28B H 0.0465 0.4412 0.5179 0.039 Uiso 1 1 calc R U . . .
H28C H 0.1802 0.4653 0.5462 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0005(5) 0.3214(3) 0.6079(3) 0.0283(13) Uani 1 1 d . . . . .
H29A H 0.0110 0.2723 0.6130 0.042 Uiso 1 1 calc R U . . .
H29B H -0.0626 0.3249 0.5677 0.042 Uiso 1 1 calc R U . . .
H29C H -0.0184 0.3459 0.6510 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1412(5) 0.6368(3) 0.8228(3) 0.0386(16) Uani 1 1 d . . . . .
H26A H 0.1965 0.6135 0.8554 0.058 Uiso 1 1 calc R U . . .
H26B H 0.0684 0.6406 0.8394 0.058 Uiso 1 1 calc R U . . .
H26C H 0.1732 0.6835 0.8207 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0065(4) 0.6261(3) 0.6763(3) 0.0307(14) Uani 1 1 d . . . . .
H25A H 0.0190 0.6735 0.6717 0.046 Uiso 1 1 calc R U . . .
H25B H -0.0744 0.6279 0.6981 0.046 Uiso 1 1 calc R U . . .
H25C H -0.0268 0.5983 0.6295 0.046 Uiso 1 1 calc R U . . .
C65 C 1.0442(5) 0.1698(3) 0.8854(3) 0.0368(15) Uani 1 1 d . . . . .
H65A H 1.0672 0.1598 0.8398 0.055 Uiso 1 1 calc R U . . .
H65B H 1.1112 0.1673 0.9235 0.055 Uiso 1 1 calc R U . . .
H65C H 1.0148 0.2165 0.8901 0.055 Uiso 1 1 calc R U . . .
C7 C -0.0556(6) 0.3939(4) 0.9804(4) 0.051(2) Uani 1 1 d . . . . .
H7 H -0.1306 0.3915 0.9910 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1867(5) 0.6446(4) 0.5677(3) 0.0387(16) Uani 1 1 d . . . . .
H23A H 0.1922 0.6008 0.5375 0.058 Uiso 1 1 calc R U . . .
H23B H 0.2123 0.6837 0.5464 0.058 Uiso 1 1 calc R U . . .
H23C H 0.1063 0.6497 0.5725 0.058 Uiso 1 1 calc R U . . .
C61 C 0.7474(6) 0.2491(3) 0.8590(3) 0.0382(16) Uani 1 1 d . . . . .
H61A H 0.6935 0.2339 0.8869 0.057 Uiso 1 1 calc R U . . .
H61B H 0.7180 0.2896 0.8372 0.057 Uiso 1 1 calc R U . . .
H61C H 0.8233 0.2620 0.8898 0.057 Uiso 1 1 calc R U . . .
C66 C 0.9993(6) 0.0183(4) 0.8900(4) 0.052(2) Uani 1 1 d . . . . .
H66A H 0.9418 -0.0187 0.8914 0.078 Uiso 1 1 calc R U . . .
H66B H 1.0626 0.0206 0.9313 0.078 Uiso 1 1 calc R U . . .
H66C H 1.0300 0.0081 0.8469 0.078 Uiso 1 1 calc R U . . .
C56 C 0.5599(5) -0.1802(3) 0.8273(3) 0.0325(14) Uani 1 1 d . . . . .
H56A H 0.5100 -0.1420 0.8160 0.049 Uiso 1 1 calc R U . . .
H56B H 0.5362 -0.2020 0.8651 0.049 Uiso 1 1 calc R U . . .
H56C H 0.5530 -0.2150 0.7852 0.049 Uiso 1 1 calc R U . . .
C40 C 1.0711(6) 0.1022(4) 0.5141(4) 0.049(2) Uani 1 1 d . . . . .
H40 H 1.1456 0.1031 0.5027 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2765(6) 0.7310(3) 0.7094(4) 0.0429(17) Uani 1 1 d . . . . .
H24A H 0.1994 0.7365 0.7200 0.064 Uiso 1 1 calc R U . . .
H24B H 0.2939 0.7677 0.6824 0.064 Uiso 1 1 calc R U . . .
H24C H 0.3343 0.7345 0.7535 0.064 Uiso 1 1 calc R U . . .
C60 C 0.9964(5) -0.1678(4) 0.8017(4) 0.0416(17) Uani 1 1 d . . . . .
H60A H 1.0247 -0.1344 0.8443 0.062 Uiso 1 1 calc R U . . .
H60B H 1.0562 -0.1726 0.7734 0.062 Uiso 1 1 calc R U . . .
H60C H 0.9781 -0.2132 0.8150 0.062 Uiso 1 1 calc R U . . .
C57 C 0.7974(6) -0.2206(3) 0.8839(4) 0.0428(17) Uani 1 1 d . . . . .
H57A H 0.8005 -0.2539 0.8420 0.064 Uiso 1 1 calc R U . . .
H57B H 0.7599 -0.2436 0.9159 0.064 Uiso 1 1 calc R U . . .
H57C H 0.8762 -0.2039 0.9080 0.064 Uiso 1 1 calc R U . . .
C8 C 0.0340(5) 0.3629(3) 1.0191(3) 0.0358(15) Uani 1 1 d . . . . .
H8 H 0.0206 0.3386 1.0561 0.043 Uiso 1 1 calc R U . . .
C55 C 0.7226(6) -0.0830(3) 0.9409(3) 0.0383(15) Uani 1 1 d . . . . .
H55A H 0.8036 -0.0676 0.9605 0.057 Uiso 1 1 calc R U . . .
H55B H 0.6914 -0.1066 0.9750 0.057 Uiso 1 1 calc R U . . .
H55C H 0.6777 -0.0425 0.9306 0.057 Uiso 1 1 calc R U . . .
C39 C 1.0543(5) 0.0755(3) 0.5730(4) 0.0455(19) Uani 1 1 d . . . . .
H39 H 1.1175 0.0575 0.6023 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0730(5) 0.4315(4) 0.9113(4) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.0856 0.4554 0.8738 0.063 Uiso 1 1 calc R U . . .
C59 C 0.7937(7) -0.2083(4) 0.6777(4) 0.067(3) Uani 1 1 d . . . . .
H59A H 0.7691 -0.2474 0.6994 0.100 Uiso 1 1 calc R U . . .
H59B H 0.8498 -0.2238 0.6489 0.100 Uiso 1 1 calc R U . . .
H59C H 0.7263 -0.1916 0.6477 0.100 Uiso 1 1 calc R U . . .
C64 C 0.8878(6) 0.1261(4) 0.9776(3) 0.052(2) Uani 1 1 d . . . . .
H64A H 0.8510 0.1708 0.9794 0.079 Uiso 1 1 calc R U . . .
H64B H 0.9572 0.1293 1.0152 0.079 Uiso 1 1 calc R U . . .
H64C H 0.8335 0.0895 0.9840 0.079 Uiso 1 1 calc R U . . .
C6 C -0.0363(6) 0.4285(5) 0.9261(5) 0.073(3) Uani 1 1 d . . . . .
H6 H -0.0978 0.4502 0.8991 0.087 Uiso 1 1 calc R U . . .
C58 C 0.9174(6) -0.0655(4) 0.7057(4) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.8595 -0.0582 0.6642 0.078 Uiso 1 1 calc R U . . .
H58B H 0.9893 -0.0789 0.6912 0.078 Uiso 1 1 calc R U . . .
H58C H 0.9322 -0.0223 0.7391 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 N2 2.297(4) . ?
Th1 N3 2.302(4) . ?
Th1 N1 2.306(4) . ?
Th1 C1 2.529(5) . ?
Th1 Si6 3.3846(15) . ?
Th1 Si4 3.4139(15) . ?
Th1 Si2 3.4811(15) . ?
Th1 Si1 3.5161(15) . ?
Th2 N4 2.303(4) . ?
Th2 N6 2.303(4) . ?
Th2 N5 2.320(4) . ?
Th2 C34 2.536(5) . ?
Th2 Si11 3.3808(16) . ?
Th2 Si10 3.4376(17) . ?
Th2 Si7 3.4486(15) . ?
Si1 N1 1.740(4) . ?
Si1 C18 1.870(6) . ?
Si1 C17 1.868(6) . ?
Si1 C16 1.880(5) . ?
Si6 N3 1.740(4) . ?
Si6 C31 1.863(5) . ?
Si6 C33 1.866(5) . ?
Si6 C32 1.886(5) . ?
Si5 N3 1.743(4) . ?
Si5 C29 1.870(5) . ?
Si5 C28 1.875(6) . ?
Si5 C30 1.882(6) . ?
Si8 N4 1.745(4) . ?
Si8 C52 1.866(6) . ?
Si8 C53 1.870(5) . ?
Si8 C54 1.877(5) . ?
Si7 N4 1.753(4) . ?
Si7 C49 1.861(6) . ?
Si7 C50 1.870(5) . ?
Si7 C51 1.890(5) . ?
Si2 N1 1.745(4) . ?
Si2 C19 1.867(5) . ?
Si2 C20 1.866(5) . ?
Si2 C21 1.887(5) . ?
Si3 N2 1.741(4) . ?
Si3 C22 1.862(6) . ?
Si3 C23 1.863(6) . ?
Si3 C24 1.871(6) . ?
Si4 N2 1.746(4) . ?
Si4 C26 1.861(6) . ?
Si4 C27 1.885(6) . ?
Si4 C25 1.886(5) . ?
Si11 N6 1.756(5) . ?
Si11 C62 1.859(5) . ?
Si11 C61 1.870(6) . ?
Si11 C63 1.891(5) . ?
Si9 N5 1.733(5) . ?
Si9 C57 1.864(6) . ?
Si9 C56 1.865(6) . ?
Si9 C55 1.891(6) . ?
Si12 N6 1.751(5) . ?
Si12 C64 1.860(7) . ?
Si12 C65 1.859(6) . ?
Si12 C66 1.887(7) . ?
Si10 N5 1.744(5) . ?
Si10 C58 1.854(7) . ?
Si10 C60 1.876(6) . ?
Si10 C59 1.882(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C48 C47 1.391(8) . ?
C48 C43 1.389(7) . ?
C48 H48 0.9500 . ?
C35 C34 1.288(7) . ?
C35 C36 1.319(7) . ?
C43 C44 1.401(7) . ?
C43 C36 1.497(7) . ?
C15 C14 1.390(8) . ?
C15 C10 1.401(7) . ?
C15 H15 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 C11 1.395(7) . ?
C10 C3 1.492(7) . ?
C2 C1 1.292(7) . ?
C2 C3 1.327(7) . ?
C36 C37 1.488(7) . ?
C1 H1 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C38 C37 1.394(8) . ?
C38 C39 1.397(8) . ?
C38 H38 0.9500 . ?
C37 C42 1.396(8) . ?
C46 C47 1.380(8) . ?
C46 C45 1.382(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C42 C41 1.395(8) . ?
C42 H42 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C34 H34 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C3 C4 1.487(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C14 C13 1.378(8) . ?
C14 H14 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 C13 1.392(8) . ?
C12 H12 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 C4 1.381(8) . ?
C9 C8 1.392(8) . ?
C9 H9 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C44 C45 1.383(7) . ?
C44 H44 0.9500 . ?
C4 C5 1.400(8) . ?
C13 H13 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C45 H45 0.9500 . ?
C41 C40 1.372(10) . ?
C41 H41 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C7 C8 1.374(10) . ?
C7 C6 1.379(10) . ?
C7 H7 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C40 C39 1.370(10) . ?
C40 H40 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C8 H8 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C39 H39 0.9500 . ?
C5 C6 1.380(9) . ?
C5 H5 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C6 H6 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N2 Th1 N3 115.90(14) . . ?
N2 Th1 N1 111.86(14) . . ?
N3 Th1 N1 117.88(14) . . ?
N2 Th1 C1 95.12(15) . . ?
N3 Th1 C1 110.62(15) . . ?
N1 Th1 C1 101.97(15) . . ?
N2 Th1 Si6 140.16(10) . . ?
N3 Th1 Si6 28.26(10) . . ?
N1 Th1 Si6 105.36(10) . . ?
C1 Th1 Si6 90.56(12) . . ?
N2 Th1 Si4 27.75(10) . . ?
N3 Th1 Si4 102.85(10) . . ?
N1 Th1 Si4 135.89(10) . . ?
C1 Th1 Si4 76.97(11) . . ?
Si6 Th1 Si4 118.70(4) . . ?
N2 Th1 Si2 105.22(10) . . ?
N3 Th1 Si2 136.66(10) . . ?
N1 Th1 Si2 26.31(10) . . ?
C1 Th1 Si2 77.28(11) . . ?
Si6 Th1 Si2 114.49(3) . . ?
Si4 Th1 Si2 120.24(4) . . ?
N2 Th1 Si1 115.84(10) . . ?
N3 Th1 Si1 96.16(10) . . ?
N1 Th1 Si1 25.37(10) . . ?
C1 Th1 Si1 124.55(11) . . ?
Si6 Th1 Si1 92.25(3) . . ?
Si4 Th1 Si1 143.57(4) . . ?
Si2 Th1 Si1 51.64(4) . . ?
N4 Th2 N6 118.74(15) . . ?
N4 Th2 N5 105.03(15) . . ?
N6 Th2 N5 113.27(15) . . ?
N4 Th2 C34 102.78(15) . . ?
N6 Th2 C34 109.43(16) . . ?
N5 Th2 C34 106.48(16) . . ?
N4 Th2 Si11 103.21(10) . . ?
N6 Th2 Si11 28.76(11) . . ?
N5 Th2 Si11 141.75(11) . . ?
C34 Th2 Si11 91.68(12) . . ?
N4 Th2 Si10 126.33(11) . . ?
N6 Th2 Si10 108.01(12) . . ?
N5 Th2 Si10 27.42(11) . . ?
C34 Th2 Si10 83.94(12) . . ?
Si11 Th2 Si10 130.06(4) . . ?
N4 Th2 Si7 27.22(10) . . ?
N6 Th2 Si7 139.55(12) . . ?
N5 Th2 Si7 101.49(11) . . ?
C34 Th2 Si7 78.08(12) . . ?
Si11 Th2 Si7 115.27(3) . . ?
Si10 Th2 Si7 112.34(4) . . ?
N1 Si1 C18 116.0(2) . . ?
N1 Si1 C17 112.5(2) . . ?
C18 Si1 C17 106.5(3) . . ?
N1 Si1 C16 106.4(2) . . ?
C18 Si1 C16 105.3(3) . . ?
C17 Si1 C16 109.7(3) . . ?
N1 Si1 Th1 34.60(13) . . ?
C18 Si1 Th1 131.3(2) . . ?
C17 Si1 Th1 120.3(2) . . ?
C16 Si1 Th1 72.18(17) . . ?
N3 Si6 C31 112.7(2) . . ?
N3 Si6 C33 113.7(2) . . ?
C31 Si6 C33 108.2(3) . . ?
N3 Si6 C32 107.4(2) . . ?
C31 Si6 C32 107.7(2) . . ?
C33 Si6 C32 106.9(2) . . ?
N3 Si6 Th1 38.78(13) . . ?
C31 Si6 Th1 113.83(19) . . ?
C33 Si6 Th1 136.62(19) . . ?
C32 Si6 Th1 70.43(16) . . ?
N3 Si5 C29 112.0(2) . . ?
N3 Si5 C28 109.2(2) . . ?
C29 Si5 C28 110.6(3) . . ?
N3 Si5 C30 114.4(2) . . ?
C29 Si5 C30 107.1(3) . . ?
C28 Si5 C30 103.2(3) . . ?
N4 Si8 C52 113.5(2) . . ?
N4 Si8 C53 112.7(2) . . ?
C52 Si8 C53 108.2(3) . . ?
N4 Si8 C54 108.5(2) . . ?
C52 Si8 C54 106.7(3) . . ?
C53 Si8 C54 106.8(3) . . ?
N4 Si7 C49 110.7(2) . . ?
N4 Si7 C50 114.2(2) . . ?
C49 Si7 C50 107.7(3) . . ?
N4 Si7 C51 108.7(2) . . ?
C49 Si7 C51 109.2(2) . . ?
C50 Si7 C51 106.3(2) . . ?
N4 Si7 Th2 36.94(13) . . ?
C49 Si7 Th2 100.54(16) . . ?
C50 Si7 Th2 146.85(19) . . ?
C51 Si7 Th2 79.62(17) . . ?
N1 Si2 C19 110.4(2) . . ?
N1 Si2 C20 113.8(2) . . ?
C19 Si2 C20 107.8(3) . . ?
N1 Si2 C21 108.9(2) . . ?
C19 Si2 C21 110.1(2) . . ?
C20 Si2 C21 105.6(3) . . ?
N1 Si2 Th1 35.87(13) . . ?
C19 Si2 Th1 98.84(17) . . ?
C20 Si2 Th1 146.9(2) . . ?
C21 Si2 Th1 82.41(17) . . ?
N2 Si3 C22 111.6(2) . . ?
N2 Si3 C23 113.2(2) . . ?
C22 Si3 C23 104.7(3) . . ?
N2 Si3 C24 111.0(3) . . ?
C22 Si3 C24 108.2(3) . . ?
C23 Si3 C24 107.8(3) . . ?
N2 Si4 C26 112.0(2) . . ?
N2 Si4 C27 109.2(2) . . ?
C26 Si4 C27 108.7(3) . . ?
N2 Si4 C25 114.5(2) . . ?
C26 Si4 C25 107.3(3) . . ?
C27 Si4 C25 104.8(3) . . ?
N2 Si4 Th1 37.77(14) . . ?
C26 Si4 Th1 108.5(2) . . ?
C27 Si4 Th1 75.60(17) . . ?
C25 Si4 Th1 141.9(2) . . ?
N6 Si11 C62 112.9(2) . . ?
N6 Si11 C61 114.1(3) . . ?
C62 Si11 C61 108.1(3) . . ?
N6 Si11 C63 107.6(2) . . ?
C62 Si11 C63 107.3(3) . . ?
C61 Si11 C63 106.5(3) . . ?
N6 Si11 Th2 39.12(14) . . ?
C62 Si11 Th2 118.10(18) . . ?
C61 Si11 Th2 132.8(2) . . ?
C63 Si11 Th2 69.19(16) . . ?
N5 Si9 C57 116.1(3) . . ?
N5 Si9 C56 113.8(2) . . ?
C57 Si9 C56 105.6(3) . . ?
N5 Si9 C55 108.2(3) . . ?
C57 Si9 C55 105.1(3) . . ?
C56 Si9 C55 107.4(3) . . ?
N6 Si12 C64 111.9(3) . . ?
N6 Si12 C65 113.3(3) . . ?
C64 Si12 C65 107.7(3) . . ?
N6 Si12 C66 110.2(3) . . ?
C64 Si12 C66 107.7(4) . . ?
C65 Si12 C66 105.7(3) . . ?
N5 Si10 C58 108.0(3) . . ?
N5 Si10 C60 116.2(3) . . ?
C58 Si10 C60 104.4(3) . . ?
N5 Si10 C59 111.2(3) . . ?
C58 Si10 C59 108.2(4) . . ?
C60 Si10 C59 108.4(3) . . ?
N5 Si10 Th2 37.79(15) . . ?
C58 Si10 Th2 71.8(2) . . ?
C60 Si10 Th2 137.1(2) . . ?
C59 Si10 Th2 113.3(2) . . ?
Si2 N1 Si1 122.0(2) . . ?
Si2 N1 Th1 117.8(2) . . ?
Si1 N1 Th1 120.0(2) . . ?
Si8 N4 Si7 119.4(2) . . ?
Si8 N4 Th2 124.5(2) . . ?
Si7 N4 Th2 115.8(2) . . ?
Si6 N3 Si5 120.8(2) . . ?
Si6 N3 Th1 113.0(2) . . ?
Si5 N3 Th1 126.1(2) . . ?
Si12 N6 Si11 119.1(2) . . ?
Si12 N6 Th2 128.7(2) . . ?
Si11 N6 Th2 112.1(2) . . ?
Si3 N2 Si4 117.9(2) . . ?
Si3 N2 Th1 127.5(2) . . ?
Si4 N2 Th1 114.5(2) . . ?
Si9 N5 Si10 121.4(3) . . ?
Si9 N5 Th2 123.6(2) . . ?
Si10 N5 Th2 114.8(2) . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C47 C48 C43 120.8(5) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C34 C35 C36 176.5(6) . . ?
C48 C43 C44 118.0(5) . . ?
C48 C43 C36 121.3(5) . . ?
C44 C43 C36 120.6(5) . . ?
C14 C15 C10 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si7 C51 H51A 109.5 . . ?
Si7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C10 C15 117.9(5) . . ?
C11 C10 C3 120.6(5) . . ?
C15 C10 C3 121.4(5) . . ?
C1 C2 C3 175.5(6) . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 C43 118.2(5) . . ?
C37 C36 C43 120.9(4) . . ?
C2 C1 Th1 132.0(4) . . ?
C2 C1 H1 114.0 . . ?
Th1 C1 H1 114.0 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 C42 118.4(5) . . ?
C38 C37 C36 120.0(5) . . ?
C42 C37 C36 121.6(5) . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.1(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C41 C42 C37 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
Si8 C53 H53A 109.5 . . ?
Si8 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si8 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C35 C34 Th2 128.6(4) . . ?
C35 C34 H34 115.7 . . ?
Th2 C34 H34 115.7 . . ?
Si8 C54 H54A 109.5 . . ?
Si8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C2 C3 C10 117.5(5) . . ?
C2 C3 C4 121.1(5) . . ?
C10 C3 C4 121.4(5) . . ?
Si11 C62 H62A 109.5 . . ?
Si11 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si11 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C50 H50A 109.5 . . ?
Si7 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si7 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si11 C63 H63A 109.5 . . ?
Si11 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si11 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si7 C49 H49A 109.5 . . ?
Si7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C9 C8 121.1(6) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C9 C4 C5 117.1(5) . . ?
C9 C4 C3 122.7(5) . . ?
C5 C4 C3 120.1(5) . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C45 C46 119.8(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C40 C41 C42 120.8(7) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si12 C65 H65A 109.5 . . ?
Si12 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si12 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si11 C61 H61A 109.5 . . ?
Si11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si12 C66 H66A 109.5 . . ?
Si12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si9 C56 H56A 109.5 . . ?
Si9 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si9 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C41 C40 C39 119.4(6) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si10 C60 H60A 109.5 . . ?
Si10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si9 C57 H57A 109.5 . . ?
Si9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C7 C8 C9 120.5(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
Si9 C55 H55A 109.5 . . ?
Si9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C40 C39 C38 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C6 C5 C4 122.1(7) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
Si10 C59 H59A 109.5 . . ?
Si10 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si10 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si12 C64 H64A 109.5 . . ?
Si12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C5 C6 C7 119.4(7) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
Si10 C58 H58A 109.5 . . ?
Si10 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si10 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_refine_diff_density_max         6.071
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.148


####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2098906'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UCSB
United States of America
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-10-04 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 H112 Li N5 O6 Si6 Th'
_chemical_formula_weight         1359.02

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.595(3)
_cell_length_b                   10.892(3)
_cell_length_c                   25.756(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.977(4)
_cell_angle_gamma                90
_cell_volume                     3520.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    7999
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.10

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.265
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5955
_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 ApexII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28848
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.794
_diffrn_reflns_theta_max         26.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14458
_reflns_number_gt                11510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²+4.4747P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.823(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14458
_refine_ls_number_parameters     517
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.059
_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 0.70269(3) 0.30347(19) 0.82974(2) 0.03262(15) Uani 1 1 d . . . . .
Si2 Si 0.4894(4) 0.1689(4) 0.8933(2) 0.0528(12) Uani 1 1 d . . . . .
Si4 Si 0.9480(4) 0.2716(8) 0.7798(2) 0.087(3) Uani 1 1 d . . . . .
Si3 Si 0.8917(5) 0.0631(6) 0.8493(3) 0.0753(19) Uani 1 1 d . . . . .
Si6 Si 0.6183(5) 0.5927(4) 0.86250(18) 0.0565(13) Uani 1 1 d . . . . .
Si5 Si 0.8099(4) 0.5009(5) 0.93263(19) 0.0548(12) Uani 1 1 d . . . . .
O2 O 0.3441(17) 0.6306(17) 0.6878(8) 0.121(3) Uani 1 1 d D . . . .
O3 O 0.1758(16) 0.6121(19) 0.5029(8) 0.121(3) Uani 1 1 d D . . . .
N1 N 0.5557(9) 0.1796(10) 0.8366(5) 0.039(3) Uani 1 1 d . . . . .
O6 O 0.2078(17) 0.8772(17) 0.7007(8) 0.121(3) Uani 1 1 d D . . . .
C4 C 0.6083(17) 0.368(2) 0.6083(8) 0.053(6) Uani 1 1 d . . . . .
C9 C 0.5527(13) 0.404(2) 0.5603(7) 0.058(5) Uani 1 1 d . . . . .
H9 H 0.5489 0.4876 0.5498 0.070 Uiso 1 1 calc R U . . .
N2 N 0.8633(11) 0.2029(15) 0.8204(6) 0.060(4) Uani 1 1 d . . . . .
C24 C 0.9108(18) -0.062(2) 0.8006(11) 0.101(10) Uani 1 1 d . . . . .
H24A H 0.8418 -0.0833 0.7825 0.151 Uiso 1 1 calc R U . . .
H24B H 0.9419 -0.1339 0.8187 0.151 Uiso 1 1 calc R U . . .
H24C H 0.9588 -0.0324 0.7753 0.151 Uiso 1 1 calc R U . . .
C5 C 0.609(2) 0.245(3) 0.6202(10) 0.077(9) Uani 1 1 d . . . . .
H5 H 0.6467 0.2191 0.6518 0.093 Uiso 1 1 calc R U . . .
C20 C 0.5578(17) 0.2726(17) 0.9422(7) 0.068(6) Uani 1 1 d . . . . .
H20A H 0.6311 0.2442 0.9506 0.102 Uiso 1 1 calc R U . . .
H20B H 0.5198 0.2726 0.9738 0.102 Uiso 1 1 calc R U . . .
H20C H 0.5588 0.3560 0.9280 0.102 Uiso 1 1 calc R U . . .
C8 C 0.5023(15) 0.308(4) 0.5283(6) 0.094(9) Uani 1 1 d . . . . .
H8 H 0.4682 0.3293 0.4952 0.113 Uiso 1 1 calc R U . . .
O1 O 0.3735(14) 0.7856(18) 0.6127(7) 0.121(3) Uani 1 1 d D . . . .
C6 C 0.557(2) 0.157(3) 0.5885(9) 0.108(11) Uani 1 1 d . . . . .
H6 H 0.5595 0.0729 0.5978 0.129 Uiso 1 1 calc R U . . .
C3 C 0.6586(11) 0.4556(15) 0.6463(6) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.7132(12) 0.4802(10) 0.8807(5) 0.044(3) Uani 1 1 d . . . . .
C15 C 0.7160(16) 0.6121(15) 0.5815(7) 0.058(5) Uani 1 1 d . . . . .
H15 H 0.7088 0.5528 0.5544 0.070 Uiso 1 1 calc R U . . .
C28 C 0.8964(17) 0.3620(17) 0.9386(7) 0.062(5) Uani 1 1 d . . . . .
H28A H 0.8570 0.2940 0.9528 0.093 Uiso 1 1 calc R U . . .
H28B H 0.9601 0.3796 0.9621 0.093 Uiso 1 1 calc R U . . .
H28C H 0.9177 0.3394 0.9042 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6932(12) 0.5776(14) 0.6326(5) 0.039(3) Uani 1 1 d . . . . .
Si1 Si 0.5035(4) 0.1029(4) 0.7806(2) 0.0497(12) Uani 1 1 d . . . . .
O5 O 0.0839(16) 0.7077(18) 0.6573(8) 0.121(3) Uani 1 1 d D . . . .
C43 C 0.441(2) 0.680(3) 0.6820(12) 0.119(2) Uani 1 1 d D . . . .
H43A H 0.4946 0.6158 0.6922 0.143 Uiso 1 1 calc R U . . .
H43B H 0.4519 0.7471 0.7077 0.143 Uiso 1 1 calc R U . . .
C12 C 0.745(2) 0.784(2) 0.6596(7) 0.082(7) Uani 1 1 d . . . . .
H12 H 0.7590 0.8440 0.6862 0.099 Uiso 1 1 calc R U . . .
C35 C 0.159(2) 0.985(2) 0.6867(8) 0.119(2) Uani 1 1 d D . . . .
H35A H 0.1677 1.0447 0.7157 0.143 Uiso 1 1 calc R U . . .
H35B H 0.0814 0.9715 0.6780 0.143 Uiso 1 1 calc DR U . . .
O4 O 0.1124(16) 0.8662(18) 0.4869(8) 0.121(3) Uani 1 1 d D . . . .
C50 C 0.257(2) 0.538(3) 0.5234(9) 0.119(2) Uani 1 1 d D . . . .
H50A H 0.3184 0.5921 0.5341 0.143 Uiso 1 1 calc R U . . .
H50B H 0.2788 0.4856 0.4948 0.143 Uiso 1 1 calc R U . . .
C49 C 0.204(2) 0.685(3) 0.4631(12) 0.119(2) Uani 1 1 d D . . . .
H49A H 0.2156 0.6344 0.4320 0.143 Uiso 1 1 calc R U . . .
H49B H 0.2702 0.7305 0.4737 0.143 Uiso 1 1 calc R U . . .
C13 C 0.757(3) 0.811(4) 0.6095(8) 0.133(12) Uani 1 1 d . . . . .
H13 H 0.7718 0.8937 0.6013 0.159 Uiso 1 1 calc R U . . .
C19 C 0.4925(15) 0.0112(18) 0.9257(9) 0.069(6) Uani 1 1 d . . . . .
H19A H 0.4627 -0.0501 0.9007 0.104 Uiso 1 1 calc R U . . .
H19B H 0.4502 0.0134 0.9559 0.104 Uiso 1 1 calc R U . . .
H19C H 0.5663 -0.0106 0.9372 0.104 Uiso 1 1 calc R U . . .
C1 C 0.6729(13) 0.3849(16) 0.7445(6) 0.049(4) Uani 1 1 d . . . . .
C18 C 0.6171(14) 0.0552(16) 0.7438(7) 0.055(5) Uani 1 1 d . . . . .
H18A H 0.6629 0.1262 0.7388 0.083 Uiso 1 1 calc R U . . .
H18B H 0.5899 0.0227 0.7097 0.083 Uiso 1 1 calc R U . . .
H18C H 0.6584 -0.0085 0.7633 0.083 Uiso 1 1 calc R U . . .
C23 C 1.0098(18) 0.060(2) 0.8996(11) 0.103(10) Uani 1 1 d . . . . .
H23A H 1.0747 0.0790 0.8829 0.155 Uiso 1 1 calc R U . . .
H23B H 1.0163 -0.0224 0.9152 0.155 Uiso 1 1 calc R U . . .
H23C H 0.9996 0.1204 0.9268 0.155 Uiso 1 1 calc R U . . .
N4 N 0.1937(13) 0.951(2) 0.5953(7) 0.115(5) Uiso 1 1 d D . . . .
C26 C 0.940(2) 0.436(3) 0.7840(9) 0.106(11) Uani 1 1 d . . . . .
H26A H 0.9612 0.4725 0.7518 0.159 Uiso 1 1 calc R U . . .
H26B H 0.9875 0.4649 0.8136 0.159 Uiso 1 1 calc R U . . .
H26C H 0.8665 0.4599 0.7890 0.159 Uiso 1 1 calc R U . . .
C32 C 0.680(3) 0.7096(17) 0.8168(9) 0.102(10) Uani 1 1 d . . . . .
H32A H 0.7455 0.7433 0.8343 0.153 Uiso 1 1 calc R U . . .
H32B H 0.6288 0.7763 0.8084 0.153 Uiso 1 1 calc R U . . .
H32C H 0.6956 0.6682 0.7846 0.153 Uiso 1 1 calc R U . . .
C39 C 0.0758(16) 0.511(2) 0.6072(10) 0.119(2) Uani 1 1 d D . . . .
H39A H 0.0532 0.4282 0.6170 0.143 Uiso 1 1 calc R U . . .
H39B H 0.0483 0.5258 0.5705 0.143 Uiso 1 1 calc R U . . .
C16 C 0.422(2) -0.0406(18) 0.7942(10) 0.094(9) Uani 1 1 d . . . . .
H16A H 0.4694 -0.1118 0.7983 0.141 Uiso 1 1 calc R U . . .
H16B H 0.3682 -0.0548 0.7649 0.141 Uiso 1 1 calc R U . . .
H16C H 0.3865 -0.0284 0.8262 0.141 Uiso 1 1 calc R U . . .
C25 C 1.0961(19) 0.231(4) 0.7975(12) 0.149(19) Uani 1 1 d . . . . .
H25A H 1.1187 0.2614 0.8325 0.223 Uiso 1 1 calc R U . . .
H25B H 1.1399 0.2683 0.7722 0.223 Uiso 1 1 calc R U . . .
H25C H 1.1049 0.1412 0.7968 0.223 Uiso 1 1 calc R U . . .
C14 C 0.749(3) 0.730(2) 0.5701(9) 0.096(9) Uani 1 1 d . . . . .
H14 H 0.7644 0.7530 0.5360 0.115 Uiso 1 1 calc R U . . .
C47 C 0.062(2) 0.854(2) 0.5306(9) 0.119(2) Uani 1 1 d D . . . .
H47A H 0.0808 0.7734 0.5465 0.143 Uiso 1 1 calc R U . . .
H47B H -0.0157 0.8546 0.5210 0.143 Uiso 1 1 calc R U . . .
C11 C 0.7114(15) 0.6655(16) 0.6713(7) 0.057(5) Uani 1 1 d . . . . .
H11 H 0.7009 0.6449 0.7063 0.068 Uiso 1 1 calc R U . . .
C22 C 0.7754(16) 0.0186(18) 0.8862(9) 0.074(6) Uani 1 1 d . . . . .
H22A H 0.7703 0.0752 0.9154 0.111 Uiso 1 1 calc R U . . .
H22B H 0.7855 -0.0653 0.8994 0.111 Uiso 1 1 calc R U . . .
H22C H 0.7097 0.0227 0.8629 0.111 Uiso 1 1 calc R U . . .
C45 C 0.2324(17) 0.464(2) 0.6609(9) 0.119(2) Uani 1 1 d D . . . .
H45A H 0.2356 0.3733 0.6568 0.143 Uiso 1 1 calc R U . . .
H45B H 0.1804 0.4812 0.6867 0.143 Uiso 1 1 calc R U . . .
C27 C 0.9151(19) 0.215(4) 0.7111(9) 0.139(16) Uani 1 1 d . . . . .
H27A H 0.9107 0.1255 0.7111 0.209 Uiso 1 1 calc R U . . .
H27B H 0.9710 0.2415 0.6893 0.209 Uiso 1 1 calc R U . . .
H27C H 0.8466 0.2498 0.6972 0.209 Uiso 1 1 calc R U . . .
N5 N 0.1929(13) 0.517(2) 0.6113(6) 0.115(5) Uiso 1 1 d D . . . .
C48 C 0.111(2) 0.772(2) 0.4518(12) 0.119(2) Uani 1 1 d D . . . .
H48A H 0.1132 0.8061 0.4163 0.143 Uiso 1 1 calc R U . . .
H48B H 0.0433 0.7257 0.4527 0.143 Uiso 1 1 calc R U . . .
C29 C 0.759(2) 0.516(2) 0.9979(7) 0.077(7) Uani 1 1 d . . . . .
H29A H 0.7191 0.5933 0.9995 0.116 Uiso 1 1 calc R U . . .
H29B H 0.8190 0.5166 1.0248 0.116 Uiso 1 1 calc R U . . .
H29C H 0.7118 0.4470 1.0038 0.116 Uiso 1 1 calc R U . . .
C46 C 0.0884(17) 0.953(2) 0.5709(10) 0.119(2) Uani 1 1 d D . . . .
H46A H 0.0761 1.0342 0.5538 0.143 Uiso 1 1 calc R U . . .
H46B H 0.0380 0.9461 0.5982 0.143 Uiso 1 1 calc DR U . . .
C34 C 0.210(2) 1.034(2) 0.6393(9) 0.119(2) Uani 1 1 d D . . . .
H34A H 0.1792 1.1151 0.6294 0.143 Uiso 1 1 calc R U . . .
H34B H 0.2875 1.0449 0.6483 0.143 Uiso 1 1 calc DR U . . .
C7 C 0.501(3) 0.198(3) 0.5417(10) 0.116(13) Uani 1 1 d . . . . .
H7 H 0.4619 0.1403 0.5201 0.139 Uiso 1 1 calc R U . . .
C33 C 0.5640(18) 0.6765(17) 0.9190(8) 0.074(6) Uani 1 1 d . . . . .
H33A H 0.5391 0.6167 0.9437 0.110 Uiso 1 1 calc R U . . .
H33B H 0.5044 0.7291 0.9059 0.110 Uiso 1 1 calc R U . . .
H33C H 0.6204 0.7272 0.9367 0.110 Uiso 1 1 calc R U . . .
C42 C 0.4659(19) 0.730(3) 0.6297(10) 0.119(2) Uani 1 1 d D . . . .
H42A H 0.5256 0.7892 0.6334 0.143 Uiso 1 1 calc R U . . .
H42B H 0.4837 0.6631 0.6058 0.143 Uiso 1 1 calc R U . . .
C40 C 0.2813(17) 0.953(3) 0.5633(8) 0.119(2) Uani 1 1 d D . . . .
H40A H 0.2957 1.0390 0.5537 0.143 Uiso 1 1 calc R U . . .
H40B H 0.2611 0.9070 0.5308 0.143 Uiso 1 1 calc R U . . .
C2 C 0.6699(11) 0.4217(14) 0.6990(6) 0.038(3) Uani 1 1 d . . . . .
C31 C 0.5046(18) 0.5199(16) 0.8258(8) 0.071(6) Uani 1 1 d . . . . .
H31A H 0.5270 0.4870 0.7930 0.106 Uiso 1 1 calc R U . . .
H31B H 0.4481 0.5807 0.8181 0.106 Uiso 1 1 calc R U . . .
H31C H 0.4778 0.4529 0.8464 0.106 Uiso 1 1 calc R U . . .
C30 C 0.892(2) 0.6425(19) 0.9225(9) 0.082(7) Uani 1 1 d . . . . .
H30A H 0.8987 0.6535 0.8852 0.123 Uiso 1 1 calc R U . . .
H30B H 0.9625 0.6332 0.9410 0.123 Uiso 1 1 calc R U . . .
H30C H 0.8562 0.7144 0.9360 0.123 Uiso 1 1 calc R U . . .
C21 C 0.3482(18) 0.214(2) 0.8823(11) 0.094(9) Uani 1 1 d . . . . .
H21A H 0.3434 0.3012 0.8731 0.141 Uiso 1 1 calc R U . . .
H21B H 0.3127 0.1995 0.9141 0.141 Uiso 1 1 calc R U . . .
H21C H 0.3134 0.1649 0.8538 0.141 Uiso 1 1 calc R U . . .
C17 C 0.4167(14) 0.2069(16) 0.7370(7) 0.058(5) Uani 1 1 d . . . . .
H17A H 0.3536 0.2301 0.7545 0.086 Uiso 1 1 calc R U . . .
H17B H 0.3944 0.1640 0.7044 0.086 Uiso 1 1 calc R U . . .
H17C H 0.4568 0.2809 0.7293 0.086 Uiso 1 1 calc R U . . .
C44 C 0.3399(19) 0.5079(19) 0.6826(11) 0.119(2) Uani 1 1 d D . . . .
H44A H 0.3579 0.4695 0.7171 0.143 Uiso 1 1 calc R U . . .
H44B H 0.3940 0.4815 0.6592 0.143 Uiso 1 1 calc R U . . .
C41 C 0.3824(17) 0.898(2) 0.5897(12) 0.119(2) Uani 1 1 d D . . . .
H41A H 0.4350 0.8907 0.5635 0.143 Uiso 1 1 calc R U . . .
H41B H 0.4120 0.9561 0.6167 0.143 Uiso 1 1 calc DR U . . .
C51 C 0.240(2) 0.455(2) 0.5689(9) 0.119(2) Uani 1 1 d D . . . .
H51A H 0.1925 0.3869 0.5565 0.143 Uiso 1 1 calc R U . . .
H51B H 0.3089 0.4198 0.5824 0.143 Uiso 1 1 calc R U . . .
C38 C 0.0273(18) 0.605(2) 0.6417(12) 0.119(2) Uani 1 1 d D . . . .
H38A H -0.0406 0.6332 0.6232 0.143 Uiso 1 1 calc R U . . .
H38B H 0.0090 0.5620 0.6735 0.143 Uiso 1 1 calc DR U . . .
C37 C 0.058(2) 0.756(3) 0.7039(9) 0.119(2) Uani 1 1 d D . . . .
H37A H 0.0292 0.6904 0.7249 0.143 Uiso 1 1 calc DR U . . .
H37B H 0.0019 0.8188 0.6968 0.143 Uiso 1 1 calc R U . . .
C36 C 0.153(2) 0.816(3) 0.7359(10) 0.119(2) Uani 1 1 d D . . . .
H36A H 0.1272 0.8732 0.7620 0.143 Uiso 1 1 calc R U . . .
H36B H 0.1979 0.7525 0.7543 0.143 Uiso 1 1 calc R U . . .
C54 C 0.206(6) 0.581(4) 0.9073(15) 0.249(13) Uiso 1 1 d D . . . .
C52 C 0.191(5) 0.758(6) 0.854(2) 0.249(13) Uiso 1 1 d D . . . .
C53 C 0.223(5) 0.723(4) 0.913(2) 0.249(13) Uiso 1 1 d D . . . .
C55 C 0.220(6) 0.549(5) 0.9670(18) 0.249(13) Uiso 1 1 d D . . . .
C56 C 0.178(5) 0.413(6) 0.963(2) 0.249(13) Uiso 1 1 d D . . . .
Li1 Li 0.223(4) 0.736(5) 0.637(2) 0.100 Uiso 1 1 d . 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 2.311(12) . ?
Th1 N2 2.331(14) . ?
Th1 N3 2.327(11) . ?
Th1 C1 2.368(16) . ?
Th1 Si6 3.453(4) . ?
Th1 Si4 3.466(6) . ?
Th1 Si1 3.481(4) . ?
Si2 N1 1.747(14) . ?
Si2 C20 1.85(2) . ?
Si2 C21 1.84(2) . ?
Si2 C19 1.909(19) . ?
Si4 N2 1.728(18) . ?
Si4 C26 1.80(4) . ?
Si4 C27 1.89(2) . ?
Si4 C25 1.93(3) . ?
Si3 N2 1.719(19) . ?
Si3 C24 1.88(2) . ?
Si3 C23 1.89(2) . ?
Si3 C22 1.88(3) . ?
Si6 N3 1.747(13) . ?
Si6 C31 1.83(2) . ?
Si6 C33 1.90(2) . ?
Si6 C32 1.94(2) . ?
Si5 N3 1.745(13) . ?
Si5 C29 1.86(2) . ?
Si5 C28 1.86(2) . ?
Si5 C30 1.89(2) . ?
O2 C44 1.344(13) . ?
O2 C43 1.349(13) . ?
O2 Li1 2.23(5) . ?
O3 C49 1.364(13) . ?
O3 C50 1.370(13) . ?
N1 Si1 1.746(14) . ?
O6 C35 1.362(13) . ?
O6 C36 1.365(13) . ?
O6 Li1 2.26(5) . ?
C4 C5 1.37(3) . ?
C4 C9 1.42(3) . ?
C4 C3 1.47(2) . ?
C9 C8 1.45(4) . ?
C9 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 C6 1.38(3) . ?
C5 H5 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 C7 1.24(5) . ?
C8 H8 0.9500 . ?
O1 C42 1.352(13) . ?
O1 C41 1.366(13) . ?
O1 Li1 2.13(5) . ?
C6 C7 1.42(4) . ?
C6 H6 0.9500 . ?
C3 C2 1.40(2) . ?
C3 C10 1.45(2) . ?
C15 C14 1.39(3) . ?
C15 C10 1.42(2) . ?
C15 H15 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 C11 1.39(2) . ?
Si1 C18 1.858(18) . ?
Si1 C17 1.878(16) . ?
Si1 C16 1.92(2) . ?
O5 C38 1.365(13) . ?
O5 C37 1.376(13) . ?
O5 Li1 1.89(5) . ?
C43 C42 1.515(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C12 C13 1.34(3) . ?
C12 C11 1.40(3) . ?
C12 H12 0.9500 . ?
C35 C34 1.528(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O4 C47 1.344(13) . ?
O4 C48 1.369(13) . ?
C50 C51 1.512(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C49 C48 1.520(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C13 C14 1.34(4) . ?
C13 H13 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 C2 1.23(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N4 C46 1.419(15) . ?
N4 C40 1.433(15) . ?
N4 C34 1.447(15) . ?
N4 Li1 2.60(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 N5 1.471(15) . ?
C39 C38 1.518(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14 0.9500 . ?
C47 C46 1.513(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C11 H11 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45 N5 1.452(16) . ?
C45 C44 1.499(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N5 C51 1.448(15) . ?
N5 Li1 2.50(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C7 H7 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 C41 1.515(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 C36 1.526(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C54 C53 1.57(4) . ?
C54 C55 1.57(4) . ?
C52 C53 1.57(4) . ?
C55 C56 1.57(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Th1 N2 116.2(5) . . ?
N1 Th1 N3 116.5(5) . . ?
N2 Th1 N3 116.1(5) . . ?
N1 Th1 C1 103.1(5) . . ?
N2 Th1 C1 98.6(6) . . ?
N3 Th1 C1 102.1(5) . . ?
N1 Th1 Si6 104.4(3) . . ?
N2 Th1 Si6 137.9(4) . . ?
N3 Th1 Si6 27.3(3) . . ?
C1 Th1 Si6 81.8(5) . . ?
N1 Th1 Si4 135.7(3) . . ?
N2 Th1 Si4 26.5(5) . . ?
N3 Th1 Si4 106.5(4) . . ?
C1 Th1 Si4 76.6(4) . . ?
Si6 Th1 Si4 119.05(18) . . ?
N1 Th1 Si1 26.4(3) . . ?
N2 Th1 Si1 105.8(4) . . ?
N3 Th1 Si1 136.7(4) . . ?
C1 Th1 Si1 81.2(4) . . ?
Si6 Th1 Si1 115.72(12) . . ?
Si4 Th1 Si1 116.09(14) . . ?
N1 Si2 C20 107.5(7) . . ?
N1 Si2 C21 112.3(9) . . ?
C20 Si2 C21 109.2(12) . . ?
N1 Si2 C19 115.6(8) . . ?
C20 Si2 C19 105.1(9) . . ?
C21 Si2 C19 106.8(10) . . ?
N2 Si4 C26 110.7(10) . . ?
N2 Si4 C27 109.3(11) . . ?
C26 Si4 C27 111.8(15) . . ?
N2 Si4 C25 113.1(13) . . ?
C26 Si4 C25 106.0(16) . . ?
C27 Si4 C25 105.9(13) . . ?
N2 Si4 Th1 37.0(5) . . ?
C26 Si4 Th1 79.7(9) . . ?
C27 Si4 Th1 104.5(7) . . ?
C25 Si4 Th1 144.0(10) . . ?
N2 Si3 C24 112.7(11) . . ?
N2 Si3 C23 115.9(10) . . ?
C24 Si3 C23 107.7(10) . . ?
N2 Si3 C22 107.8(8) . . ?
C24 Si3 C22 107.6(11) . . ?
C23 Si3 C22 104.5(12) . . ?
N3 Si6 C31 108.8(7) . . ?
N3 Si6 C33 114.6(8) . . ?
C31 Si6 C33 106.8(10) . . ?
N3 Si6 C32 108.9(10) . . ?
C31 Si6 C32 107.8(11) . . ?
C33 Si6 C32 109.8(10) . . ?
N3 Si6 Th1 37.6(4) . . ?
C31 Si6 Th1 73.8(6) . . ?
C33 Si6 Th1 140.0(7) . . ?
C32 Si6 Th1 107.6(7) . . ?
N3 Si5 C29 115.6(9) . . ?
N3 Si5 C28 108.8(7) . . ?
C29 Si5 C28 104.1(9) . . ?
N3 Si5 C30 110.7(9) . . ?
C29 Si5 C30 106.7(11) . . ?
C28 Si5 C30 110.7(11) . . ?
C44 O2 C43 114(2) . . ?
C44 O2 Li1 116(2) . . ?
C43 O2 Li1 108(2) . . ?
C49 O3 C50 113(2) . . ?
Si1 N1 Si2 119.1(7) . . ?
Si1 N1 Th1 117.5(7) . . ?
Si2 N1 Th1 123.2(7) . . ?
C35 O6 C36 111(2) . . ?
C35 O6 Li1 117(2) . . ?
C36 O6 Li1 103(2) . . ?
C5 C4 C9 117(2) . . ?
C5 C4 C3 119(2) . . ?
C9 C4 C3 123(2) . . ?
C4 C9 C8 117(2) . . ?
C4 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
Si3 N2 Si4 122.0(9) . . ?
Si3 N2 Th1 121.4(9) . . ?
Si4 N2 Th1 116.5(9) . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C5 C6 123(3) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 C9 124(2) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C42 O1 C41 116(2) . . ?
C42 O1 Li1 124(2) . . ?
C41 O1 Li1 117.8(19) . . ?
C5 C6 C7 117(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C2 C3 C10 117.9(13) . . ?
C2 C3 C4 118.3(16) . . ?
C10 C3 C4 123.7(15) . . ?
Si5 N3 Si6 122.1(7) . . ?
Si5 N3 Th1 122.8(6) . . ?
Si6 N3 Th1 115.2(6) . . ?
C14 C15 C10 121.8(17) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C10 C15 116.6(16) . . ?
C11 C10 C3 119.5(14) . . ?
C15 C10 C3 123.7(14) . . ?
N1 Si1 C18 107.8(7) . . ?
N1 Si1 C17 111.3(7) . . ?
C18 Si1 C17 107.3(9) . . ?
N1 Si1 C16 114.1(9) . . ?
C18 Si1 C16 108.3(11) . . ?
C17 Si1 C16 107.9(9) . . ?
N1 Si1 Th1 36.1(4) . . ?
C18 Si1 Th1 78.4(5) . . ?
C17 Si1 Th1 101.7(6) . . ?
C16 Si1 Th1 145.6(7) . . ?
C38 O5 C37 115(2) . . ?
C38 O5 Li1 122(2) . . ?
C37 O5 Li1 118(2) . . ?
O2 C43 C42 120(3) . . ?
O2 C43 H43A 107.3 . . ?
C42 C43 H43A 107.3 . . ?
O2 C43 H43B 107.3 . . ?
C42 C43 H43B 107.3 . . ?
H43A C43 H43B 106.9 . . ?
C13 C12 C11 118(2) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
O6 C35 C34 107(2) . . ?
O6 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
O6 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
C47 O4 C48 120(2) . . ?
O3 C50 C51 120(2) . . ?
O3 C50 H50A 107.4 . . ?
C51 C50 H50A 107.4 . . ?
O3 C50 H50B 107.4 . . ?
C51 C50 H50B 107.4 . . ?
H50A C50 H50B 106.9 . . ?
O3 C49 C48 105(2) . . ?
O3 C49 H49A 110.7 . . ?
C48 C49 H49A 110.7 . . ?
O3 C49 H49B 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C14 C13 C12 125(3) . . ?
C14 C13 H13 117.3 . . ?
C12 C13 H13 117.3 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C1 Th1 172.0(14) . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C46 N4 C40 118.8(14) . . ?
C46 N4 C34 113.6(13) . . ?
C40 N4 C34 112.1(13) . . ?
C46 N4 Li1 107(2) . . ?
C40 N4 Li1 99.5(18) . . ?
C34 N4 Li1 103.3(17) . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C32 H32A 109.5 . . ?
Si6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C39 C38 112.4(14) . . ?
N5 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
N5 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C14 C15 117(3) . . ?
C13 C14 H14 121.6 . . ?
C15 C14 H14 121.6 . . ?
O4 C47 C46 114(2) . . ?
O4 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
O4 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C10 C11 C12 121.2(17) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C45 C44 115.4(15) . . ?
N5 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
N5 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C51 N5 C45 110.3(14) . . ?
C51 N5 C39 113.4(14) . . ?
C45 N5 C39 108.2(14) . . ?
C51 N5 Li1 125.7(18) . . ?
C45 N5 Li1 96.5(18) . . ?
C39 N5 Li1 100.6(16) . . ?
O4 C48 C49 112(2) . . ?
O4 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
O4 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C46 C47 115.6(14) . . ?
N4 C46 H46A 108.4 . . ?
C47 C46 H46A 108.4 . . ?
N4 C46 H46B 108.4 . . ?
C47 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
N4 C34 C35 111.6(14) . . ?
N4 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
N4 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C8 C7 C6 121(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
Si6 C33 H33A 109.5 . . ?
Si6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C42 C43 102(2) . . ?
O1 C42 H42A 111.3 . . ?
C43 C42 H42A 111.3 . . ?
O1 C42 H42B 111.3 . . ?
C43 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
N4 C40 C41 113.3(14) . . ?
N4 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
N4 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C1 C2 C3 174.6(16) . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C44 C45 113(2) . . ?
O2 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
O2 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O1 C41 C40 117(2) . . ?
O1 C41 H41A 108.1 . . ?
C40 C41 H41A 108.1 . . ?
O1 C41 H41B 108.1 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
N5 C51 C50 113.9(14) . . ?
N5 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
N5 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
O5 C38 C39 119.8(17) . . ?
O5 C38 H38A 107.4 . . ?
C39 C38 H38A 107.4 . . ?
O5 C38 H38B 107.4 . . ?
C39 C38 H38B 107.4 . . ?
H38A C38 H38B 106.9 . . ?
O5 C37 C36 114(2) . . ?
O5 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
O5 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
O6 C36 C37 105(2) . . ?
O6 C36 H36A 110.7 . . ?
C37 C36 H36A 110.7 . . ?
O6 C36 H36B 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C53 C54 C55 98(4) . . ?
C54 C53 C52 98(4) . . ?
C54 C55 C56 97(4) . . ?
O5 Li1 O1 174(3) . . ?
O5 Li1 O2 111(3) . . ?
O1 Li1 O2 73.7(17) . . ?
O5 Li1 O6 77.2(19) . . ?
O1 Li1 O6 100(2) . . ?
O2 Li1 O6 91(2) . . ?
O5 Li1 N5 78.3(18) . . ?
O1 Li1 N5 106(2) . . ?
O2 Li1 N5 75.3(16) . . ?
O6 Li1 N5 146(2) . . ?
O5 Li1 N4 99(2) . . ?
O1 Li1 N4 75.0(16) . . ?
O2 Li1 N4 140(2) . . ?
O6 Li1 N4 70.6(15) . . ?
N5 Li1 N4 138(2) . . ?

_refine_diff_density_max         1.859
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.155



###END###

# start Validation Reply Form
_vrf_PLAT230_Compound_3          
;
PROBLEM: Hirshfeld Test Diff for    N5
RESPONSE: This alert is generated due to unresolved positional
disorder on the cryptand ligand
--C39 .
7.6 s.u.
7.1 s.u.
C52 Check
0.03759 Ang.
;
_vrf_PLAT230_Compound_4          
;
PROBLEM: Hirshfeld Test Diff for    O6
RESPONSE: This alert is generated due to unresolved positional
disorder on the cryptand ligand
;
_vrf_PLAT315_Compound_4          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).
RESPONSE: This alert is generated due to the pentane solvate
exhibiting positional disorder and as a result
hydrogen atoms not assigned to each carbon
;
_vrf_PLAT342_Compound_4          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............
RESPONSE: This alert is generated due to poor crystal quality
;
# end Validation Reply Form
