# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2289555'
loop_
_audit_author_name
_audit_author_address
'Guang Wu' UCSB
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_Complex1            
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: The carbon position is less precisely determined due to the contrast
in the scattering of uranium and carbon atoms. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H59 N3 Si6 U'
_chemical_formula_weight         820.33

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   24.0544(17)
_cell_length_b                   12.1363(8)
_cell_length_c                   13.6142(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3974.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    115(2)
_cell_measurement_reflns_used    3005
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.57

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_exptl_absorpt_coefficient_mu    4.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      115(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17356
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_point_group_measured_fraction_full 0.824
_reflns_number_total             6609
_reflns_number_gt                5286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_max     0.615
_reflns_Friedel_fraction_full    0.642

_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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_abs_structure_details 
;
 Flack x determined using 1638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     337
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
U1 U 0.34463(2) 0.73738(2) 0.34787(5) 0.01788(10) Uani 1 1 d . . . . .
Si6 Si 0.21297(15) 0.8218(2) 0.3828(2) 0.0271(8) Uani 1 1 d . . . . .
Si1 Si 0.44879(14) 0.9292(2) 0.3859(2) 0.0220(8) Uani 1 1 d . . . . .
Si2 Si 0.44115(14) 0.5446(2) 0.2586(2) 0.0202(7) Uani 1 1 d . . . . .
Si3 Si 0.37749(14) 0.9588(2) 0.2027(2) 0.0194(7) Uani 1 1 d . . . . .
Si4 Si 0.37472(15) 0.4835(2) 0.4388(2) 0.0210(7) Uani 1 1 d . . . . .
Si5 Si 0.22170(15) 0.6304(2) 0.2416(2) 0.0235(8) Uani 1 1 d . . . . .
N1 N 0.3894(3) 0.5760(5) 0.3447(10) 0.0146(13) Uani 1 1 d . . . . .
N3 N 0.2530(4) 0.7257(6) 0.3194(5) 0.018(2) Uani 1 1 d . . . . .
C16 C 0.4208(5) 0.5030(9) 0.5471(9) 0.030(3) Uani 1 1 d . . . . .
H16A H 0.459463 0.489214 0.528014 0.045 Uiso 1 1 calc R U . . .
H16B H 0.410038 0.451327 0.599086 0.045 Uiso 1 1 calc R U . . .
H16C H 0.417200 0.578686 0.571375 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3885(9) 0.7284(12) 0.8709(10) 0.058(6) Uani 1 1 d . . . . .
H6 H 0.422204 0.724597 0.907082 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5043(6) 1.0064(9) 0.3231(11) 0.047(6) Uani 1 1 d . . . . .
H22A H 0.516974 0.964749 0.265602 0.071 Uiso 1 1 calc R U . . .
H22B H 0.535547 1.017375 0.368267 0.071 Uiso 1 1 calc R U . . .
H22C H 0.489996 1.078188 0.301923 0.071 Uiso 1 1 calc R U . . .
N2 N 0.3959(4) 0.8851(6) 0.3079(6) 0.0146(13) Uani 1 1 d . . . . .
C24 C 0.4301(6) 0.9594(9) 0.1036(9) 0.031(3) Uani 1 1 d . . . . .
H24A H 0.462411 1.002669 0.124422 0.046 Uiso 1 1 calc R U . . .
H24B H 0.414032 0.992323 0.044261 0.046 Uiso 1 1 calc R U . . .
H24C H 0.441685 0.883652 0.089491 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3814(6) 0.3369(8) 0.4007(9) 0.033(3) Uani 1 1 d . . . . .
H17A H 0.357928 0.323447 0.343088 0.050 Uiso 1 1 calc R U . . .
H17B H 0.369595 0.288976 0.454661 0.050 Uiso 1 1 calc R U . . .
H17C H 0.420264 0.321201 0.384110 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2753(5) 0.5304(9) 0.1980(10) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.304671 0.570175 0.162906 0.047 Uiso 1 1 calc R U . . .
H14B H 0.257956 0.476858 0.153689 0.047 Uiso 1 1 calc R U . . .
H14C H 0.291342 0.491839 0.254484 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2884(8) 0.7318(10) 0.8668(13) 0.053(6) Uani 1 1 d . . . . .
H7 H 0.253860 0.729591 0.900595 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2901(7) 0.7435(9) 0.7658(10) 0.039(4) Uani 1 1 d . . . . .
H5 H 0.256499 0.748884 0.729562 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4514(6) 0.6673(9) 0.1778(9) 0.037(4) Uani 1 1 d . . . . .
H20A H 0.415894 0.687818 0.147725 0.056 Uiso 1 1 calc R U . . .
H20B H 0.478361 0.649414 0.126183 0.056 Uiso 1 1 calc R U . . .
H20C H 0.465428 0.729003 0.217078 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3613(6) 1.1051(9) 0.2322(10) 0.040(4) Uani 1 1 d . . . . .
H25A H 0.330799 1.108071 0.279760 0.060 Uiso 1 1 calc R U . . .
H25B H 0.350349 1.143813 0.172013 0.060 Uiso 1 1 calc R U . . .
H25C H 0.394316 1.140585 0.260187 0.060 Uiso 1 1 calc R U . . .
C2 C 0.3430(5) 0.7575(8) 0.6120(8) 0.023(2) Uani 1 1 d . . . . .
C19 C 0.4225(6) 0.4317(10) 0.1731(9) 0.035(3) Uani 1 1 d . . . . .
H19A H 0.419653 0.362281 0.209575 0.052 Uiso 1 1 calc R U . . .
H19B H 0.451204 0.424869 0.122414 0.052 Uiso 1 1 calc R U . . .
H19C H 0.386666 0.448134 0.142023 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1653(5) 0.5520(9) 0.3038(8) 0.034(3) Uani 1 1 d . . . . .
H13A H 0.180618 0.512833 0.360648 0.051 Uiso 1 1 calc R U . . .
H13B H 0.149210 0.498806 0.257781 0.051 Uiso 1 1 calc R U . . .
H13C H 0.136361 0.603230 0.325874 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3391(9) 0.7230(11) 0.9190(11) 0.061(6) Uani 1 1 d . . . . .
H8 H 0.338631 0.713264 0.988188 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1913(6) 0.6950(9) 0.1292(9) 0.034(3) Uani 1 1 d . . . . .
H12A H 0.158781 0.739164 0.147469 0.051 Uiso 1 1 calc R U . . .
H12B H 0.180019 0.637273 0.082974 0.051 Uiso 1 1 calc R U . . .
H12C H 0.219128 0.742593 0.098076 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5071(5) 0.5066(9) 0.3178(8) 0.030(4) Uani 1 1 d . . . . .
H18A H 0.518558 0.565507 0.362767 0.045 Uiso 1 1 calc R U . . .
H18B H 0.535788 0.496171 0.267528 0.045 Uiso 1 1 calc R U . . .
H18C H 0.502202 0.438007 0.354751 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2575(5) 0.9441(8) 0.4160(9) 0.031(3) Uani 1 1 d . . . . .
H9A H 0.295976 0.919775 0.426100 0.047 Uiso 1 1 calc R U . . .
H9B H 0.243481 0.977737 0.476549 0.047 Uiso 1 1 calc R U . . .
H9C H 0.256342 0.998226 0.362674 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4200(5) 1.0214(9) 0.4838(9) 0.028(3) Uani 1 1 d . . . . .
H23A H 0.399908 1.082662 0.453179 0.043 Uiso 1 1 calc R U . . .
H23B H 0.450593 1.050495 0.523717 0.043 Uiso 1 1 calc R U . . .
H23C H 0.394586 0.979357 0.525626 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4832(5) 0.8083(8) 0.4442(9) 0.033(3) Uani 1 1 d . . . . .
H21A H 0.455058 0.761720 0.475535 0.050 Uiso 1 1 calc R U . . .
H21B H 0.509755 0.833947 0.493762 0.050 Uiso 1 1 calc R U . . .
H21C H 0.502896 0.765689 0.393920 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3144(5) 0.8910(9) 0.1490(8) 0.029(3) Uani 1 1 d . . . . .
H26A H 0.320898 0.811451 0.143707 0.044 Uiso 1 1 calc R U . . .
H26B H 0.307134 0.921489 0.083673 0.044 Uiso 1 1 calc R U . . .
H26C H 0.282336 0.904451 0.191689 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1536(6) 0.8780(10) 0.3106(9) 0.056(5) Uani 1 1 d . . . . .
H10A H 0.167884 0.919030 0.253978 0.084 Uiso 1 1 calc R U . . .
H10B H 0.131593 0.927340 0.352220 0.084 Uiso 1 1 calc R U . . .
H10C H 0.130197 0.817157 0.287691 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3012(5) 0.4996(9) 0.4841(9) 0.029(3) Uani 1 1 d . . . . .
H15A H 0.293763 0.577476 0.497856 0.043 Uiso 1 1 calc R U . . .
H15B H 0.296211 0.456470 0.544364 0.043 Uiso 1 1 calc R U . . .
H15C H 0.275311 0.473164 0.433763 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3409(6) 0.7476(8) 0.7173(10) 0.027(3) Uani 1 1 d . . . . .
C11 C 0.1845(6) 0.7620(10) 0.4983(10) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.160294 0.699525 0.482346 0.059 Uiso 1 1 calc R U . . .
H11B H 0.162928 0.818271 0.533245 0.059 Uiso 1 1 calc R U . . .
H11C H 0.215127 0.736867 0.539995 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3447(5) 0.7603(8) 0.5219(9) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.3902(7) 0.7392(10) 0.7711(11) 0.043(4) Uani 1 1 d . . . . .
H4 H 0.425041 0.741017 0.738199 0.052 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 2.236(6) . ?
U1 N3 2.243(8) . ?
U1 N2 2.244(8) . ?
U1 C1 2.386(12) . ?
Si6 N3 1.741(8) . ?
Si6 C11 1.862(13) . ?
Si6 C10 1.862(14) . ?
Si6 C9 1.885(12) . ?
Si1 N2 1.741(9) . ?
Si1 C22 1.842(14) . ?
Si1 C21 1.862(11) . ?
Si1 C23 1.872(11) . ?
Si2 N1 1.751(11) . ?
Si2 C18 1.838(12) . ?
Si2 C19 1.854(12) . ?
Si2 C20 1.868(11) . ?
Si3 N2 1.746(9) . ?
Si3 C24 1.850(12) . ?
Si3 C25 1.862(11) . ?
Si3 C26 1.874(12) . ?
Si4 N1 1.740(11) . ?
Si4 C16 1.860(13) . ?
Si4 C17 1.860(10) . ?
Si4 C15 1.883(13) . ?
Si5 N3 1.740(8) . ?
Si5 C13 1.861(12) . ?
Si5 C14 1.867(12) . ?
Si5 C12 1.869(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 C8 1.36(3) . ?
C6 C4 1.36(2) . ?
C6 H6 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 C5 1.38(2) . ?
C7 C8 1.42(3) . ?
C7 H7 0.9500 . ?
C5 C3 1.39(2) . ?
C5 H5 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 C1 1.227(15) . ?
C2 C3 1.441(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 C4 1.40(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4 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 N3 114.5(3) . . ?
N1 U1 N2 115.5(3) . . ?
N3 U1 N2 123.3(3) . . ?
N1 U1 C1 96.9(4) . . ?
N3 U1 C1 100.3(3) . . ?
N2 U1 C1 98.5(3) . . ?
N3 Si6 C11 111.2(5) . . ?
N3 Si6 C10 114.0(5) . . ?
C11 Si6 C10 107.8(7) . . ?
N3 Si6 C9 109.4(5) . . ?
C11 Si6 C9 108.3(6) . . ?
C10 Si6 C9 105.9(6) . . ?
N2 Si1 C22 113.8(5) . . ?
N2 Si1 C21 110.0(5) . . ?
C22 Si1 C21 106.0(6) . . ?
N2 Si1 C23 110.4(5) . . ?
C22 Si1 C23 107.1(6) . . ?
C21 Si1 C23 109.4(5) . . ?
N1 Si2 C18 112.0(5) . . ?
N1 Si2 C19 114.2(5) . . ?
C18 Si2 C19 107.4(6) . . ?
N1 Si2 C20 108.3(5) . . ?
C18 Si2 C20 110.1(6) . . ?
C19 Si2 C20 104.6(6) . . ?
N2 Si3 C24 115.3(5) . . ?
N2 Si3 C25 111.4(5) . . ?
C24 Si3 C25 107.2(5) . . ?
N2 Si3 C26 107.5(5) . . ?
C24 Si3 C26 105.7(6) . . ?
C25 Si3 C26 109.5(6) . . ?
N1 Si4 C16 112.4(5) . . ?
N1 Si4 C17 113.2(5) . . ?
C16 Si4 C17 106.9(6) . . ?
N1 Si4 C15 111.4(4) . . ?
C16 Si4 C15 106.7(6) . . ?
C17 Si4 C15 105.8(6) . . ?
N3 Si5 C13 112.2(5) . . ?
N3 Si5 C14 109.1(5) . . ?
C13 Si5 C14 108.4(6) . . ?
N3 Si5 C12 112.9(4) . . ?
C13 Si5 C12 107.6(6) . . ?
C14 Si5 C12 106.4(6) . . ?
Si4 N1 Si2 119.8(4) . . ?
Si4 N1 U1 116.9(5) . . ?
Si2 N1 U1 123.1(5) . . ?
Si5 N3 Si6 120.6(5) . . ?
Si5 N3 U1 124.9(4) . . ?
Si6 N3 U1 114.6(4) . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C6 C4 121(2) . . ?
C8 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 N2 Si3 121.9(4) . . ?
Si1 N2 U1 120.0(4) . . ?
Si3 N2 U1 117.9(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 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C7 C8 118.7(18) . . ?
C5 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C5 C3 120.2(18) . . ?
C7 C5 H5 119.9 . . ?
C3 C5 H5 119.9 . . ?
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 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C2 C3 176.8(10) . . ?
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 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C8 C7 120.6(15) . . ?
C6 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C3 C4 119.6(14) . . ?
C5 C3 C2 120.5(13) . . ?
C4 C3 C2 119.8(13) . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 U1 171.5(8) . . ?
C6 C4 C3 120.1(18) . . ?
C6 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?

_refine_diff_density_max         3.774
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2289556'
loop_
_audit_author_name
_audit_author_address
'Guang Wu' UCSB
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_Complex2            
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing)
RESPONSE: The pentane solvate molecule was disordered over two positons 
in a 1:1 ratio, which are related by an inversion center.  The refinement p
rogram does not allow us to 
theoretically add hydrogen atoms to  disordered carbons related by symmetry.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58.50 H121 N7 Si6 U'
_chemical_formula_weight         1329.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   13.9806(13)
_cell_length_b                   14.0897(11)
_cell_length_c                   18.1942(15)
_cell_angle_alpha                88.917(4)
_cell_angle_beta                 88.430(4)
_cell_angle_gamma                89.360(4)
_cell_volume                     3581.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7158
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.404
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker Apex 2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31360
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.120
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15271
_reflns_number_gt                12486
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0589P)²+6.1060P] 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         15271
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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
C60 C 0.1640(10) 0.0170(10) 0.9724(7) 0.114(4) Uiso 1 1 d . . . . .
U1 U 0.48277(2) 0.68464(2) 0.73007(2) 0.01589(6) Uani 1 1 d . . . . .
Si3 Si 0.63056(10) 0.53162(10) 0.77934(8) 0.0195(3) Uani 1 1 d . . . . .
Si4 Si 0.73639(10) 0.72329(10) 0.75705(8) 0.0204(3) Uani 1 1 d . . . . .
Si5 Si 0.31557(10) 0.68440(11) 0.87464(8) 0.0221(3) Uani 1 1 d . . . . .
Si6 Si 0.24766(10) 0.60397(10) 0.73420(8) 0.0217(3) Uani 1 1 d . . . . .
Si2 Si 0.41353(11) 0.85473(11) 0.60199(9) 0.0272(4) Uani 1 1 d . . . . .
Si1 Si 0.53701(12) 0.70052(12) 0.53837(9) 0.0301(4) Uani 1 1 d . . . . .
N3 N 0.3326(3) 0.6615(3) 0.7827(2) 0.0182(9) Uani 1 1 d . . . . .
N2 N 0.6381(3) 0.6516(3) 0.7560(2) 0.0181(9) Uani 1 1 d . . . . .
N6 N 0.0461(3) 0.2946(3) 0.9129(2) 0.0214(9) Uani 1 1 d . . . . .
N7 N 0.2935(3) 0.2358(3) 0.8558(2) 0.0213(9) Uani 1 1 d . . . . .
N1 N 0.4759(3) 0.7484(3) 0.6128(2) 0.0240(10) Uani 1 1 d . . . . .
N5 N -0.0381(4) 0.1342(3) 0.7109(3) 0.0316(12) Uani 1 1 d . . . . .
N4 N -0.0293(3) 0.2781(4) 0.5647(2) 0.0299(11) Uani 1 1 d . . . . .
C42 C 0.1302(4) 0.2418(3) 0.7899(3) 0.0205(11) Uani 1 1 d . . . . .
C43 C 0.2020(4) 0.2441(3) 0.8404(3) 0.0192(11) Uani 1 1 d . . . . .
C44 C 0.1080(3) 0.2655(3) 0.8614(3) 0.0186(11) Uani 1 1 d . . . . .
C54 C 0.3293(4) 0.2714(4) 0.9259(3) 0.0222(11) Uani 1 1 d . . . . .
H00I H 0.273807 0.301341 0.952851 0.027 Uiso 1 1 calc R U . . .
C41 C 0.1063(4) 0.2376(4) 0.7138(3) 0.0239(12) Uani 1 1 d . . . . .
H00J H 0.149504 0.267573 0.679698 0.029 Uiso 1 1 calc R U . . .
C48 C 0.0725(4) 0.2912(4) 0.9916(3) 0.0213(11) Uani 1 1 d . . . . .
H00K H 0.133453 0.253788 0.995113 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0294(4) 0.1958(4) 0.6848(3) 0.0264(12) Uani 1 1 d . . . . .
C21 C 0.2653(4) 0.8061(4) 0.8883(3) 0.0330(14) Uani 1 1 d . . . . .
H00A H 0.311927 0.853125 0.870350 0.049 Uiso 1 1 calc R U . . .
H00B H 0.251447 0.815510 0.940741 0.049 Uiso 1 1 calc R U . . .
H00C H 0.206213 0.813513 0.860940 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4939(4) 0.9600(4) 0.6077(4) 0.0367(15) Uani 1 1 d . . . . .
H00D H 0.528989 0.956043 0.653595 0.055 Uiso 1 1 calc R U . . .
H00E H 0.455317 1.018447 0.606712 0.055 Uiso 1 1 calc R U . . .
H00F H 0.539487 0.960417 0.565791 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4301(4) 0.6693(4) 0.9239(3) 0.0284(13) Uani 1 1 d . . . . .
H00G H 0.451547 0.602956 0.921276 0.043 Uiso 1 1 calc R U . . .
H00H H 0.420136 0.686554 0.975470 0.043 Uiso 1 1 calc R U . . .
H00L H 0.478812 0.710425 0.900770 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8512(4) 0.6580(4) 0.7329(4) 0.0321(14) Uani 1 1 d . . . . .
H00M H 0.863767 0.609397 0.770708 0.048 Uiso 1 1 calc R U . . .
H67 H 0.904205 0.702993 0.730118 0.048 Uiso 1 1 calc R U . . .
H00O H 0.845297 0.627726 0.685164 0.048 Uiso 1 1 calc R U . . .
C47 C -0.0255(4) 0.4224(4) 0.8362(3) 0.0305(13) Uani 1 1 d . . . . .
H00P H 0.020605 0.466697 0.855666 0.046 Uiso 1 1 calc R U . . .
H00Q H -0.085516 0.456170 0.826248 0.046 Uiso 1 1 calc R U . . .
H00R H 0.000632 0.395415 0.790518 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3175(4) 0.8692(4) 0.6752(3) 0.0334(14) Uani 1 1 d . . . . .
H00S H 0.271851 0.817173 0.672664 0.050 Uiso 1 1 calc R U . . .
H00T H 0.283937 0.929937 0.667553 0.050 Uiso 1 1 calc R U . . .
H00U H 0.346453 0.868209 0.723669 0.050 Uiso 1 1 calc R U . . .
C55 C 0.4029(4) 0.3482(4) 0.9114(3) 0.0295(13) Uani 1 1 d . . . . .
H00V H 0.459428 0.320761 0.886392 0.044 Uiso 1 1 calc R U . . .
H00W H 0.421407 0.375027 0.958123 0.044 Uiso 1 1 calc R U . . .
H66 H 0.375419 0.398341 0.880158 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7279(4) 0.8240(4) 0.6885(3) 0.0271(12) Uani 1 1 d . . . . .
H65 H 0.713633 0.798985 0.640184 0.041 Uiso 1 1 calc R U . . .
H60 H 0.788877 0.857643 0.685465 0.041 Uiso 1 1 calc R U . . .
H56 H 0.676755 0.867878 0.704148 0.041 Uiso 1 1 calc R U . . .
C46 C -0.0443(4) 0.3431(4) 0.8922(3) 0.0235(12) Uani 1 1 d . . . . .
H64 H -0.072401 0.372754 0.937490 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2298(4) 0.4776(4) 0.7646(3) 0.0298(13) Uani 1 1 d . . . . .
H63 H 0.291995 0.444911 0.766397 0.045 Uiso 1 1 calc R U . . .
H59 H 0.189241 0.445832 0.729716 0.045 Uiso 1 1 calc R U . . .
H55 H 0.198874 0.475763 0.813581 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6600(4) 0.5105(4) 0.8789(3) 0.0336(14) Uani 1 1 d . . . . .
H62 H 0.727316 0.525541 0.886183 0.050 Uiso 1 1 calc R U . . .
H58 H 0.648839 0.443748 0.892350 0.050 Uiso 1 1 calc R U . . .
H54 H 0.619167 0.551137 0.909952 0.050 Uiso 1 1 calc R U . . .
C49 C 0.0910(4) 0.3899(4) 1.0199(3) 0.0324(14) Uani 1 1 d . . . . .
H61 H 0.137556 0.422042 0.987103 0.049 Uiso 1 1 calc R U . . .
H57 H 0.116397 0.384754 1.069513 0.049 Uiso 1 1 calc R U . . .
H53 H 0.030983 0.426482 1.021370 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0654(4) 0.3650(5) 0.6014(3) 0.0399(16) Uani 1 1 d . . . . .
H00Y H -0.089924 0.345456 0.651495 0.048 Uiso 1 1 calc R U . . .
C51 C 0.3615(4) 0.1899(4) 0.8025(3) 0.0258(12) Uani 1 1 d . . . . .
H00Z H 0.423811 0.180945 0.827496 0.031 Uiso 1 1 calc R U . . .
C52 C 0.3801(5) 0.2514(4) 0.7344(3) 0.0375(15) Uani 1 1 d . . . . .
H01A H 0.319865 0.263354 0.709417 0.056 Uiso 1 1 calc R U . . .
H01B H 0.425276 0.218703 0.701123 0.056 Uiso 1 1 calc R U . . .
H01C H 0.407367 0.311910 0.748721 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5056(4) 0.5120(3) 0.7565(3) 0.0255(12) Uani 1 1 d . . . . .
H01D H 0.465769 0.488158 0.798606 0.031 Uiso 1 1 calc R U . . .
H01E H 0.498195 0.471915 0.712991 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5677(4) 1.0018(3) 0.8397(3) 0.0248(12) Uani 1 1 d . . . . .
C45 C -0.1178(4) 0.2741(4) 0.8642(4) 0.0319(14) Uani 1 1 d . . . . .
H01F H -0.094837 0.248173 0.817288 0.048 Uiso 1 1 calc R U . . .
H01G H -0.178775 0.307627 0.857223 0.048 Uiso 1 1 calc R U . . .
H01H H -0.127034 0.222201 0.900261 0.048 Uiso 1 1 calc R U . . .
C33 C -0.0090(4) 0.1943(5) 0.6072(3) 0.0326(14) Uani 1 1 d . . . . .
H014 H 0.034694 0.153024 0.576904 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5322(4) 0.9110(4) 0.8166(3) 0.0249(12) Uani 1 1 d . . . . .
C15 C 0.7144(4) 0.4524(4) 0.7263(3) 0.0307(13) Uani 1 1 d . . . . .
H01I H 0.700891 0.457706 0.673850 0.046 Uiso 1 1 calc R U . . .
H01J H 0.705840 0.386500 0.743250 0.046 Uiso 1 1 calc R U . . .
H01K H 0.780546 0.471428 0.734153 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1278(4) 0.6651(4) 0.7392(4) 0.0355(15) Uani 1 1 d . . . . .
H01L H 0.102548 0.662504 0.789995 0.053 Uiso 1 1 calc R U . . .
H01M H 0.083555 0.633167 0.707153 0.053 Uiso 1 1 calc R U . . .
H01N H 0.134587 0.731487 0.723117 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2855(4) 0.5953(4) 0.6348(3) 0.0339(14) Uani 1 1 d . . . . .
H01O H 0.289734 0.659190 0.612745 0.051 Uiso 1 1 calc R U . . .
H01P H 0.238460 0.558504 0.608763 0.051 Uiso 1 1 calc R U . . .
H01Q H 0.348244 0.563724 0.630910 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3662(5) 0.1917(5) 0.9740(4) 0.0406(16) Uani 1 1 d . . . . .
H01R H 0.314689 0.146511 0.984808 0.061 Uiso 1 1 calc R U . . .
H01S H 0.388453 0.217508 1.020140 0.061 Uiso 1 1 calc R U . . .
H01T H 0.419432 0.159257 0.948513 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6197(5) 0.6045(4) 0.5702(3) 0.0395(15) Uani 1 1 d . . . . .
H01U H 0.667106 0.631271 0.602369 0.059 Uiso 1 1 calc R U . . .
H01V H 0.652414 0.576060 0.527516 0.059 Uiso 1 1 calc R U . . .
H01W H 0.582997 0.555750 0.597307 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5067(4) 0.8340(4) 0.7982(3) 0.0251(12) Uani 1 1 d . . . . .
C18 C 0.7548(4) 0.7751(4) 0.8497(3) 0.0317(14) Uani 1 1 d . . . . .
H52 H 0.703704 0.821337 0.860609 0.048 Uiso 1 1 calc R U . . .
H30 H 0.816869 0.806856 0.849733 0.048 Uiso 1 1 calc R U . . .
H15 H 0.753569 0.724347 0.887275 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6121(4) 0.7903(5) 0.4854(3) 0.0375(15) Uani 1 1 d . . . . .
H51 H 0.570200 0.836349 0.460830 0.056 Uiso 1 1 calc R U . . .
H29 H 0.652277 0.757708 0.448578 0.056 Uiso 1 1 calc R U . . .
H14 H 0.652914 0.823358 0.519383 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3261(5) 0.0916(4) 0.7830(4) 0.0413(16) Uani 1 1 d . . . . .
H50 H 0.312020 0.054957 0.828212 0.062 Uiso 1 1 calc R U . . .
H28 H 0.375606 0.058623 0.753743 0.062 Uiso 1 1 calc R U . . .
H13 H 0.267847 0.098191 0.754420 0.062 Uiso 1 1 calc R U . . .
C50 C -0.0032(4) 0.2397(5) 1.0378(4) 0.0371(15) Uani 1 1 d . . . . .
H49 H -0.064787 0.272813 1.033195 0.056 Uiso 1 1 calc R U . . .
H27 H 0.015143 0.238455 1.089411 0.056 Uiso 1 1 calc R U . . .
H12 H -0.008766 0.174534 1.020631 0.056 Uiso 1 1 calc R U . . .
C38 C -0.0317(5) 0.0668(4) 0.7731(3) 0.0418(17) Uani 1 1 d . . . . .
H48 H -0.005826 0.102055 0.815320 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5783(5) 1.0195(4) 0.9142(4) 0.0492(19) Uani 1 1 d . . . . .
H47 H 0.562418 0.971639 0.949752 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0193(5) 0.2879(5) 0.4933(3) 0.0390(15) Uani 1 1 d . . . . .
H46 H 0.002007 0.352494 0.473717 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2319(4) 0.6010(5) 0.9262(3) 0.0360(15) Uani 1 1 d . . . . .
H45 H 0.168761 0.604042 0.904131 0.054 Uiso 1 1 calc R U . . .
H26 H 0.226128 0.619604 0.977785 0.054 Uiso 1 1 calc R U . . .
H11 H 0.257350 0.536034 0.923507 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0095(5) 0.4398(5) 0.6116(4) 0.0440(16) Uani 1 1 d . . . . .
H44 H 0.061879 0.412747 0.640194 0.066 Uiso 1 1 calc R U . . .
H25 H -0.019352 0.493593 0.637809 0.066 Uiso 1 1 calc R U . . .
H10 H 0.034392 0.461583 0.563389 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3484(5) 0.8653(5) 0.5133(4) 0.0427(17) Uani 1 1 d . . . . .
H43 H 0.394708 0.863367 0.471870 0.064 Uiso 1 1 calc R U . . .
H24 H 0.312752 0.925512 0.511712 0.064 Uiso 1 1 calc R U . . .
H9 H 0.303848 0.812445 0.509921 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5928(5) 1.0718(4) 0.7894(4) 0.0418(17) Uani 1 1 d . . . . .
H42 H 0.587962 1.061067 0.738245 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1285(5) 0.2848(6) 0.4965(4) 0.0496(19) Uani 1 1 d . . . . .
H41 H 0.149751 0.331482 0.531566 0.074 Uiso 1 1 calc R U . . .
H23 H 0.156266 0.299620 0.447600 0.074 Uiso 1 1 calc R U . . .
H8 H 0.149439 0.221156 0.512229 0.074 Uiso 1 1 calc R U . . .
C39 C -0.1302(6) 0.0311(5) 0.7970(4) 0.061(3) Uani 1 1 d . . . . .
H40 H -0.173150 0.085274 0.805964 0.092 Uiso 1 1 calc R U . . .
H22 H -0.125058 -0.007306 0.842227 0.092 Uiso 1 1 calc R U . . .
H7 H -0.155740 -0.007816 0.758140 0.092 Uiso 1 1 calc R U . . .
C35 C -0.0918(5) 0.1301(5) 0.6404(3) 0.0458(19) Uani 1 1 d . . . . .
C28 C -0.1503(5) 0.4082(7) 0.5599(4) 0.059(2) Uani 1 1 d . . . . .
H39 H -0.130907 0.420516 0.508461 0.088 Uiso 1 1 calc R U . . .
H21 H -0.170372 0.467839 0.582753 0.088 Uiso 1 1 calc R U . . .
H6 H -0.203652 0.363615 0.562020 0.088 Uiso 1 1 calc R U . . .
C1 C 0.6336(4) 1.1759(5) 0.8869(5) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.654396 1.235998 0.902658 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4578(6) 0.6463(5) 0.4700(4) 0.0491(19) Uani 1 1 d . . . . .
H37 H 0.415793 0.600032 0.495061 0.074 Uiso 1 1 calc R U . . .
H20 H 0.497200 0.614285 0.432392 0.074 Uiso 1 1 calc R U . . .
H5 H 0.418934 0.696082 0.446723 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6255(5) 1.1593(5) 0.8139(5) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.642253 1.207620 0.778901 0.070 Uiso 1 1 calc R U . . .
C6 C 0.6117(5) 1.1064(5) 0.9370(5) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.619324 1.117143 0.987934 0.064 Uiso 1 1 calc R U . . .
C40 C 0.0384(7) -0.0146(5) 0.7560(5) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.009053 -0.058336 0.722180 0.098 Uiso 1 1 calc R U . . .
H19 H 0.053752 -0.048685 0.801699 0.098 Uiso 1 1 calc R U . . .
H4 H 0.097091 0.011135 0.733200 0.098 Uiso 1 1 calc R U . . .
C31 C -0.0188(6) 0.2177(6) 0.4397(4) 0.061(2) Uani 1 1 d . . . . .
H33 H -0.002004 0.153024 0.455815 0.092 Uiso 1 1 calc R U . . .
H18 H 0.009350 0.230288 0.390643 0.092 Uiso 1 1 calc R U . . .
H3 H -0.088609 0.224290 0.438025 0.092 Uiso 1 1 calc R U . . .
C36 C -0.1912(5) 0.1737(7) 0.6469(4) 0.065(3) Uani 1 1 d . . . . .
H32 H -0.234781 0.128008 0.670961 0.098 Uiso 1 1 calc R U . . .
H17 H -0.213962 0.189936 0.597745 0.098 Uiso 1 1 calc R U . . .
H2 H -0.189098 0.231216 0.676225 0.098 Uiso 1 1 calc R U . . .
C37 C -0.0911(7) 0.0336(7) 0.6033(4) 0.083(3) Uani 1 1 d . . . . .
H31 H -0.025609 0.008168 0.601012 0.124 Uiso 1 1 calc R U . . .
H16 H -0.115087 0.041102 0.553424 0.124 Uiso 1 1 calc R U . . .
H1 H -0.132240 -0.010237 0.631814 0.124 Uiso 1 1 calc R U . . .
C58 C 0.000000 0.000000 1.000000 0.040(2) Uiso 1 2 d S . P . .
C59 C 0.0660(12) 0.0127(11) 0.9588(9) 0.057(4) Uiso 0.5 1 d . . P . .
C57 C -0.0892(12) -0.0003(12) 0.9863(10) 0.061(4) Uiso 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C60 C57 1.29(2) 2_557 ?
C60 C59 1.401(19) . ?
U1 N2 2.275(4) . ?
U1 N1 2.303(4) . ?
U1 N3 2.308(4) . ?
U1 C17 2.489(5) . ?
U1 C8 2.493(5) . ?
U1 Si3 3.1065(14) . ?
U1 Si2 3.4600(16) . ?
Si3 N2 1.739(4) . ?
Si3 C17 1.832(6) . ?
Si3 C15 1.871(6) . ?
Si3 C16 1.886(6) . ?
Si4 N2 1.716(4) . ?
Si4 C20 1.876(5) . ?
Si4 C18 1.876(6) . ?
Si4 C19 1.887(6) . ?
Si5 N3 1.720(4) . ?
Si5 C21 1.863(6) . ?
Si5 C23 1.864(5) . ?
Si5 C22 1.886(6) . ?
Si6 N3 1.717(4) . ?
Si6 C25 1.872(5) . ?
Si6 C26 1.877(6) . ?
Si6 C24 1.877(6) . ?
Si2 N1 1.736(5) . ?
Si2 C13 1.877(5) . ?
Si2 C12 1.877(6) . ?
Si2 C14 1.878(6) . ?
Si1 N1 1.726(5) . ?
Si1 C9 1.863(7) . ?
Si1 C10 1.867(6) . ?
Si1 C11 1.886(6) . ?
N6 C44 1.327(7) . ?
N6 C46 1.484(6) . ?
N6 C48 1.488(7) . ?
N7 C43 1.321(6) . ?
N7 C54 1.482(6) . ?
N7 C51 1.490(7) . ?
N5 C34 1.360(7) . ?
N5 C38 1.468(8) . ?
N5 C35 1.505(7) . ?
N4 C33 1.429(8) . ?
N4 C30 1.456(7) . ?
N4 C27 1.483(9) . ?
C42 C44 1.376(7) . ?
C42 C43 1.380(7) . ?
C42 C41 1.436(7) . ?
C43 C44 1.389(7) . ?
C54 C56 1.506(8) . ?
C54 C55 1.515(7) . ?
C54 H00I 1.0000 . ?
C41 C34 1.355(7) . ?
C41 H00J 0.9500 . ?
C48 C50 1.516(7) . ?
C48 C49 1.519(7) . ?
C48 H00K 1.0000 . ?
C34 C33 1.525(8) . ?
C21 H00A 0.9800 . ?
C21 H00B 0.9800 . ?
C21 H00C 0.9800 . ?
C13 H00D 0.9800 . ?
C13 H00E 0.9800 . ?
C13 H00F 0.9800 . ?
C23 H00G 0.9800 . ?
C23 H00H 0.9800 . ?
C23 H00L 0.9800 . ?
C19 H00M 0.9800 . ?
C19 H67 0.9800 . ?
C19 H00O 0.9800 . ?
C47 C46 1.517(8) . ?
C47 H00P 0.9800 . ?
C47 H00Q 0.9800 . ?
C47 H00R 0.9800 . ?
C14 H00S 0.9800 . ?
C14 H00T 0.9800 . ?
C14 H00U 0.9800 . ?
C55 H00V 0.9800 . ?
C55 H00W 0.9800 . ?
C55 H66 0.9800 . ?
C20 H65 0.9800 . ?
C20 H60 0.9800 . ?
C20 H56 0.9800 . ?
C46 C45 1.527(7) . ?
C46 H64 1.0000 . ?
C25 H63 0.9800 . ?
C25 H59 0.9800 . ?
C25 H55 0.9800 . ?
C16 H62 0.9800 . ?
C16 H58 0.9800 . ?
C16 H54 0.9800 . ?
C49 H61 0.9800 . ?
C49 H57 0.9800 . ?
C49 H53 0.9800 . ?
C27 C29 1.510(9) . ?
C27 C28 1.538(9) . ?
C27 H00Y 1.0000 . ?
C51 C52 1.516(8) . ?
C51 C53 1.527(8) . ?
C51 H00Z 1.0000 . ?
C52 H01A 0.9800 . ?
C52 H01B 0.9800 . ?
C52 H01C 0.9800 . ?
C17 H01D 0.9900 . ?
C17 H01E 0.9900 . ?
C4 C3 1.375(8) . ?
C4 C5 1.395(9) . ?
C4 C7 1.450(7) . ?
C45 H01F 0.9800 . ?
C45 H01G 0.9800 . ?
C45 H01H 0.9800 . ?
C33 C35 1.577(8) . ?
C33 H014 1.0000 . ?
C7 C8 1.203(7) . ?
C15 H01I 0.9800 . ?
C15 H01J 0.9800 . ?
C15 H01K 0.9800 . ?
C26 H01L 0.9800 . ?
C26 H01M 0.9800 . ?
C26 H01N 0.9800 . ?
C24 H01O 0.9800 . ?
C24 H01P 0.9800 . ?
C24 H01Q 0.9800 . ?
C56 H01R 0.9800 . ?
C56 H01S 0.9800 . ?
C56 H01T 0.9800 . ?
C9 H01U 0.9800 . ?
C9 H01V 0.9800 . ?
C9 H01W 0.9800 . ?
C18 H52 0.9800 . ?
C18 H30 0.9800 . ?
C18 H15 0.9800 . ?
C11 H51 0.9800 . ?
C11 H29 0.9800 . ?
C11 H14 0.9800 . ?
C53 H50 0.9800 . ?
C53 H28 0.9800 . ?
C53 H13 0.9800 . ?
C50 H49 0.9800 . ?
C50 H27 0.9800 . ?
C50 H12 0.9800 . ?
C38 C39 1.520(9) . ?
C38 C40 1.531(10) . ?
C38 H48 1.0000 . ?
C5 C6 1.390(8) . ?
C5 H47 0.9500 . ?
C30 C31 1.514(10) . ?
C30 C32 1.529(9) . ?
C30 H46 1.0000 . ?
C22 H45 0.9800 . ?
C22 H26 0.9800 . ?
C22 H11 0.9800 . ?
C29 H44 0.9800 . ?
C29 H25 0.9800 . ?
C29 H10 0.9800 . ?
C12 H43 0.9800 . ?
C12 H24 0.9800 . ?
C12 H9 0.9800 . ?
C3 C2 1.404(8) . ?
C3 H42 0.9500 . ?
C32 H41 0.9800 . ?
C32 H23 0.9800 . ?
C32 H8 0.9800 . ?
C39 H40 0.9800 . ?
C39 H22 0.9800 . ?
C39 H7 0.9800 . ?
C35 C36 1.515(11) . ?
C35 C37 1.529(11) . ?
C28 H39 0.9800 . ?
C28 H21 0.9800 . ?
C28 H6 0.9800 . ?
C1 C6 1.358(11) . ?
C1 C2 1.361(11) . ?
C1 H38 0.9500 . ?
C10 H37 0.9800 . ?
C10 H20 0.9800 . ?
C10 H5 0.9800 . ?
C2 H36 0.9500 . ?
C6 H35 0.9500 . ?
C40 H34 0.9800 . ?
C40 H19 0.9800 . ?
C40 H4 0.9800 . ?
C31 H33 0.9800 . ?
C31 H18 0.9800 . ?
C31 H3 0.9800 . ?
C36 H32 0.9800 . ?
C36 H17 0.9800 . ?
C36 H2 0.9800 . ?
C37 H31 0.9800 . ?
C37 H16 0.9800 . ?
C37 H1 0.9800 . ?
C58 C59 1.185(16) . ?
C58 C59 1.185(16) 2_557 ?
C58 C57 1.278(17) 2_557 ?
C58 C57 1.279(17) . ?
C59 C57 1.07(2) 2_557 ?

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
C57 C60 C59 46.5(10) 2_557 . ?
N2 U1 N1 109.05(15) . . ?
N2 U1 N3 138.54(15) . . ?
N1 U1 N3 112.15(15) . . ?
N2 U1 C17 69.36(16) . . ?
N1 U1 C17 123.33(18) . . ?
N3 U1 C17 84.26(16) . . ?
N2 U1 C8 85.27(16) . . ?
N1 U1 C8 98.73(17) . . ?
N3 U1 C8 92.85(16) . . ?
C17 U1 C8 135.68(19) . . ?
N2 U1 Si3 33.40(10) . . ?
N1 U1 Si3 124.43(12) . . ?
N3 U1 Si3 112.79(11) . . ?
C17 U1 Si3 36.14(13) . . ?
C8 U1 Si3 109.86(13) . . ?
N2 U1 Si2 123.63(10) . . ?
N1 U1 Si2 26.50(12) . . ?
N3 U1 Si2 96.22(11) . . ?
C17 U1 Si2 145.87(14) . . ?
C8 U1 Si2 78.45(13) . . ?
Si3 U1 Si2 148.84(4) . . ?
N2 Si3 C17 99.0(2) . . ?
N2 Si3 C15 114.9(2) . . ?
C17 Si3 C15 111.9(3) . . ?
N2 Si3 C16 110.8(2) . . ?
C17 Si3 C16 115.4(3) . . ?
C15 Si3 C16 105.2(3) . . ?
N2 Si3 U1 46.06(14) . . ?
C17 Si3 U1 53.24(16) . . ?
C15 Si3 U1 132.2(2) . . ?
C16 Si3 U1 122.3(2) . . ?
N2 Si4 C20 111.8(2) . . ?
N2 Si4 C18 112.6(2) . . ?
C20 Si4 C18 107.9(3) . . ?
N2 Si4 C19 112.7(2) . . ?
C20 Si4 C19 105.8(3) . . ?
C18 Si4 C19 105.6(3) . . ?
N3 Si5 C21 111.0(3) . . ?
N3 Si5 C23 110.5(2) . . ?
C21 Si5 C23 110.4(3) . . ?
N3 Si5 C22 115.1(2) . . ?
C21 Si5 C22 106.1(3) . . ?
C23 Si5 C22 103.3(3) . . ?
N3 Si6 C25 113.6(2) . . ?
N3 Si6 C26 112.6(2) . . ?
C25 Si6 C26 107.5(3) . . ?
N3 Si6 C24 110.7(2) . . ?
C25 Si6 C24 103.9(3) . . ?
C26 Si6 C24 108.1(3) . . ?
N1 Si2 C13 111.9(3) . . ?
N1 Si2 C12 113.8(3) . . ?
C13 Si2 C12 107.9(3) . . ?
N1 Si2 C14 111.7(2) . . ?
C13 Si2 C14 106.7(3) . . ?
C12 Si2 C14 104.4(3) . . ?
N1 Si2 U1 36.31(15) . . ?
C13 Si2 U1 108.9(2) . . ?
C12 Si2 U1 140.2(2) . . ?
C14 Si2 U1 78.90(19) . . ?
N1 Si1 C9 109.9(3) . . ?
N1 Si1 C10 113.8(3) . . ?
C9 Si1 C10 106.6(3) . . ?
N1 Si1 C11 113.0(3) . . ?
C9 Si1 C11 107.0(3) . . ?
C10 Si1 C11 106.1(3) . . ?
Si6 N3 Si5 121.4(2) . . ?
Si6 N3 U1 119.4(2) . . ?
Si5 N3 U1 118.3(2) . . ?
Si4 N2 Si3 128.2(3) . . ?
Si4 N2 U1 131.2(2) . . ?
Si3 N2 U1 100.54(18) . . ?
C44 N6 C46 120.3(4) . . ?
C44 N6 C48 120.1(4) . . ?
C46 N6 C48 119.0(4) . . ?
C43 N7 C54 120.5(4) . . ?
C43 N7 C51 119.9(4) . . ?
C54 N7 C51 119.6(4) . . ?
Si1 N1 Si2 119.5(3) . . ?
Si1 N1 U1 123.1(2) . . ?
Si2 N1 U1 117.2(2) . . ?
C34 N5 C38 128.1(5) . . ?
C34 N5 C35 95.6(4) . . ?
C38 N5 C35 131.4(5) . . ?
C33 N4 C30 117.1(5) . . ?
C33 N4 C27 120.2(5) . . ?
C30 N4 C27 118.5(5) . . ?
C44 C42 C43 60.5(4) . . ?
C44 C42 C41 151.1(5) . . ?
C43 C42 C41 146.9(5) . . ?
N7 C43 C42 149.7(5) . . ?
N7 C43 C44 150.6(5) . . ?
C42 C43 C44 59.6(4) . . ?
N6 C44 C42 151.2(5) . . ?
N6 C44 C43 148.8(5) . . ?
C42 C44 C43 59.9(4) . . ?
N7 C54 C56 111.5(5) . . ?
N7 C54 C55 110.5(4) . . ?
C56 C54 C55 112.7(5) . . ?
N7 C54 H00I 107.3 . . ?
C56 C54 H00I 107.3 . . ?
C55 C54 H00I 107.3 . . ?
C34 C41 C42 127.6(5) . . ?
C34 C41 H00J 116.2 . . ?
C42 C41 H00J 116.2 . . ?
N6 C48 C50 110.6(4) . . ?
N6 C48 C49 111.4(4) . . ?
C50 C48 C49 112.0(5) . . ?
N6 C48 H00K 107.6 . . ?
C50 C48 H00K 107.6 . . ?
C49 C48 H00K 107.6 . . ?
C41 C34 N5 134.7(5) . . ?
C41 C34 C33 132.8(5) . . ?
N5 C34 C33 92.4(4) . . ?
Si5 C21 H00A 109.5 . . ?
Si5 C21 H00B 109.5 . . ?
H00A C21 H00B 109.5 . . ?
Si5 C21 H00C 109.5 . . ?
H00A C21 H00C 109.5 . . ?
H00B C21 H00C 109.5 . . ?
Si2 C13 H00D 109.5 . . ?
Si2 C13 H00E 109.5 . . ?
H00D C13 H00E 109.5 . . ?
Si2 C13 H00F 109.5 . . ?
H00D C13 H00F 109.5 . . ?
H00E C13 H00F 109.5 . . ?
Si5 C23 H00G 109.5 . . ?
Si5 C23 H00H 109.5 . . ?
H00G C23 H00H 109.5 . . ?
Si5 C23 H00L 109.5 . . ?
H00G C23 H00L 109.5 . . ?
H00H C23 H00L 109.5 . . ?
Si4 C19 H00M 109.5 . . ?
Si4 C19 H67 109.5 . . ?
H00M C19 H67 109.5 . . ?
Si4 C19 H00O 109.5 . . ?
H00M C19 H00O 109.5 . . ?
H67 C19 H00O 109.5 . . ?
C46 C47 H00P 109.5 . . ?
C46 C47 H00Q 109.5 . . ?
H00P C47 H00Q 109.5 . . ?
C46 C47 H00R 109.5 . . ?
H00P C47 H00R 109.5 . . ?
H00Q C47 H00R 109.5 . . ?
Si2 C14 H00S 109.5 . . ?
Si2 C14 H00T 109.5 . . ?
H00S C14 H00T 109.5 . . ?
Si2 C14 H00U 109.5 . . ?
H00S C14 H00U 109.5 . . ?
H00T C14 H00U 109.5 . . ?
C54 C55 H00V 109.5 . . ?
C54 C55 H00W 109.5 . . ?
H00V C55 H00W 109.5 . . ?
C54 C55 H66 109.5 . . ?
H00V C55 H66 109.5 . . ?
H00W C55 H66 109.5 . . ?
Si4 C20 H65 109.5 . . ?
Si4 C20 H60 109.5 . . ?
H65 C20 H60 109.5 . . ?
Si4 C20 H56 109.5 . . ?
H65 C20 H56 109.5 . . ?
H60 C20 H56 109.5 . . ?
N6 C46 C47 111.2(4) . . ?
N6 C46 C45 112.3(4) . . ?
C47 C46 C45 110.8(5) . . ?
N6 C46 H64 107.4 . . ?
C47 C46 H64 107.4 . . ?
C45 C46 H64 107.4 . . ?
Si6 C25 H63 109.5 . . ?
Si6 C25 H59 109.5 . . ?
H63 C25 H59 109.5 . . ?
Si6 C25 H55 109.5 . . ?
H63 C25 H55 109.5 . . ?
H59 C25 H55 109.5 . . ?
Si3 C16 H62 109.5 . . ?
Si3 C16 H58 109.5 . . ?
H62 C16 H58 109.5 . . ?
Si3 C16 H54 109.5 . . ?
H62 C16 H54 109.5 . . ?
H58 C16 H54 109.5 . . ?
C48 C49 H61 109.5 . . ?
C48 C49 H57 109.5 . . ?
H61 C49 H57 109.5 . . ?
C48 C49 H53 109.5 . . ?
H61 C49 H53 109.5 . . ?
H57 C49 H53 109.5 . . ?
N4 C27 C29 114.5(5) . . ?
N4 C27 C28 110.5(6) . . ?
C29 C27 C28 109.9(6) . . ?
N4 C27 H00Y 107.2 . . ?
C29 C27 H00Y 107.2 . . ?
C28 C27 H00Y 107.2 . . ?
N7 C51 C52 112.3(5) . . ?
N7 C51 C53 110.4(4) . . ?
C52 C51 C53 111.7(5) . . ?
N7 C51 H00Z 107.4 . . ?
C52 C51 H00Z 107.4 . . ?
C53 C51 H00Z 107.4 . . ?
C51 C52 H01A 109.5 . . ?
C51 C52 H01B 109.5 . . ?
H01A C52 H01B 109.5 . . ?
C51 C52 H01C 109.5 . . ?
H01A C52 H01C 109.5 . . ?
H01B C52 H01C 109.5 . . ?
Si3 C17 U1 90.62(19) . . ?
Si3 C17 H01D 113.5 . . ?
U1 C17 H01D 113.5 . . ?
Si3 C17 H01E 113.5 . . ?
U1 C17 H01E 113.5 . . ?
H01D C17 H01E 110.8 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 C7 121.4(5) . . ?
C5 C4 C7 120.3(5) . . ?
C46 C45 H01F 109.5 . . ?
C46 C45 H01G 109.5 . . ?
H01F C45 H01G 109.5 . . ?
C46 C45 H01H 109.5 . . ?
H01F C45 H01H 109.5 . . ?
H01G C45 H01H 109.5 . . ?
N4 C33 C34 123.5(5) . . ?
N4 C33 C35 121.3(6) . . ?
C34 C33 C35 86.5(4) . . ?
N4 C33 H014 107.8 . . ?
C34 C33 H014 107.8 . . ?
C35 C33 H014 107.8 . . ?
C8 C7 C4 177.0(6) . . ?
Si3 C15 H01I 109.5 . . ?
Si3 C15 H01J 109.5 . . ?
H01I C15 H01J 109.5 . . ?
Si3 C15 H01K 109.5 . . ?
H01I C15 H01K 109.5 . . ?
H01J C15 H01K 109.5 . . ?
Si6 C26 H01L 109.5 . . ?
Si6 C26 H01M 109.5 . . ?
H01L C26 H01M 109.5 . . ?
Si6 C26 H01N 109.5 . . ?
H01L C26 H01N 109.5 . . ?
H01M C26 H01N 109.5 . . ?
Si6 C24 H01O 109.5 . . ?
Si6 C24 H01P 109.5 . . ?
H01O C24 H01P 109.5 . . ?
Si6 C24 H01Q 109.5 . . ?
H01O C24 H01Q 109.5 . . ?
H01P C24 H01Q 109.5 . . ?
C54 C56 H01R 109.5 . . ?
C54 C56 H01S 109.5 . . ?
H01R C56 H01S 109.5 . . ?
C54 C56 H01T 109.5 . . ?
H01R C56 H01T 109.5 . . ?
H01S C56 H01T 109.5 . . ?
Si1 C9 H01U 109.5 . . ?
Si1 C9 H01V 109.5 . . ?
H01U C9 H01V 109.5 . . ?
Si1 C9 H01W 109.5 . . ?
H01U C9 H01W 109.5 . . ?
H01V C9 H01W 109.5 . . ?
C7 C8 U1 164.2(5) . . ?
Si4 C18 H52 109.5 . . ?
Si4 C18 H30 109.5 . . ?
H52 C18 H30 109.5 . . ?
Si4 C18 H15 109.5 . . ?
H52 C18 H15 109.5 . . ?
H30 C18 H15 109.5 . . ?
Si1 C11 H51 109.5 . . ?
Si1 C11 H29 109.5 . . ?
H51 C11 H29 109.5 . . ?
Si1 C11 H14 109.5 . . ?
H51 C11 H14 109.5 . . ?
H29 C11 H14 109.5 . . ?
C51 C53 H50 109.5 . . ?
C51 C53 H28 109.5 . . ?
H50 C53 H28 109.5 . . ?
C51 C53 H13 109.5 . . ?
H50 C53 H13 109.5 . . ?
H28 C53 H13 109.5 . . ?
C48 C50 H49 109.5 . . ?
C48 C50 H27 109.5 . . ?
H49 C50 H27 109.5 . . ?
C48 C50 H12 109.5 . . ?
H49 C50 H12 109.5 . . ?
H27 C50 H12 109.5 . . ?
N5 C38 C39 111.0(6) . . ?
N5 C38 C40 111.5(6) . . ?
C39 C38 C40 112.1(6) . . ?
N5 C38 H48 107.3 . . ?
C39 C38 H48 107.3 . . ?
C40 C38 H48 107.3 . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 H47 119.6 . . ?
C4 C5 H47 119.6 . . ?
N4 C30 C31 110.7(5) . . ?
N4 C30 C32 114.1(5) . . ?
C31 C30 C32 112.5(6) . . ?
N4 C30 H46 106.3 . . ?
C31 C30 H46 106.3 . . ?
C32 C30 H46 106.3 . . ?
Si5 C22 H45 109.5 . . ?
Si5 C22 H26 109.5 . . ?
H45 C22 H26 109.5 . . ?
Si5 C22 H11 109.5 . . ?
H45 C22 H11 109.5 . . ?
H26 C22 H11 109.5 . . ?
C27 C29 H44 109.5 . . ?
C27 C29 H25 109.5 . . ?
H44 C29 H25 109.5 . . ?
C27 C29 H10 109.5 . . ?
H44 C29 H10 109.5 . . ?
H25 C29 H10 109.5 . . ?
Si2 C12 H43 109.5 . . ?
Si2 C12 H24 109.5 . . ?
H43 C12 H24 109.5 . . ?
Si2 C12 H9 109.5 . . ?
H43 C12 H9 109.5 . . ?
H24 C12 H9 109.5 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H42 120.1 . . ?
C2 C3 H42 120.1 . . ?
C30 C32 H41 109.5 . . ?
C30 C32 H23 109.5 . . ?
H41 C32 H23 109.5 . . ?
C30 C32 H8 109.5 . . ?
H41 C32 H8 109.5 . . ?
H23 C32 H8 109.5 . . ?
C38 C39 H40 109.5 . . ?
C38 C39 H22 109.5 . . ?
H40 C39 H22 109.5 . . ?
C38 C39 H7 109.5 . . ?
H40 C39 H7 109.5 . . ?
H22 C39 H7 109.5 . . ?
N5 C35 C36 112.8(6) . . ?
N5 C35 C37 115.6(7) . . ?
C36 C35 C37 112.6(6) . . ?
N5 C35 C33 85.1(4) . . ?
C36 C35 C33 117.7(7) . . ?
C37 C35 C33 110.5(6) . . ?
C27 C28 H39 109.5 . . ?
C27 C28 H21 109.5 . . ?
H39 C28 H21 109.5 . . ?
C27 C28 H6 109.5 . . ?
H39 C28 H6 109.5 . . ?
H21 C28 H6 109.5 . . ?
C6 C1 C2 119.7(6) . . ?
C6 C1 H38 120.1 . . ?
C2 C1 H38 120.1 . . ?
Si1 C10 H37 109.5 . . ?
Si1 C10 H20 109.5 . . ?
H37 C10 H20 109.5 . . ?
Si1 C10 H5 109.5 . . ?
H37 C10 H5 109.5 . . ?
H20 C10 H5 109.5 . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H36 119.5 . . ?
C3 C2 H36 119.5 . . ?
C1 C6 C5 120.2(7) . . ?
C1 C6 H35 119.9 . . ?
C5 C6 H35 119.9 . . ?
C38 C40 H34 109.5 . . ?
C38 C40 H19 109.5 . . ?
H34 C40 H19 109.5 . . ?
C38 C40 H4 109.5 . . ?
H34 C40 H4 109.5 . . ?
H19 C40 H4 109.5 . . ?
C30 C31 H33 109.5 . . ?
C30 C31 H18 109.5 . . ?
H33 C31 H18 109.5 . . ?
C30 C31 H3 109.5 . . ?
H33 C31 H3 109.5 . . ?
H18 C31 H3 109.5 . . ?
C35 C36 H32 109.5 . . ?
C35 C36 H17 109.5 . . ?
H32 C36 H17 109.5 . . ?
C35 C36 H2 109.5 . . ?
H32 C36 H2 109.5 . . ?
H17 C36 H2 109.5 . . ?
C35 C37 H31 109.5 . . ?
C35 C37 H16 109.5 . . ?
H31 C37 H16 109.5 . . ?
C35 C37 H1 109.5 . . ?
H31 C37 H1 109.5 . . ?
H16 C37 H1 109.5 . . ?
C59 C58 C59 180.0(15) . 2_557 ?
C59 C58 C57 51.2(10) . 2_557 ?
C59 C58 C57 128.8(10) 2_557 2_557 ?
C59 C58 C57 128.8(10) . . ?
C59 C58 C57 51.2(10) 2_557 . ?
C57 C58 C57 180.0(16) 2_557 . ?
C57 C59 C58 68.9(14) 2_557 . ?
C57 C59 C60 61.3(13) 2_557 . ?
C58 C59 C60 130.2(15) . . ?
C59 C57 C58 59.9(13) 2_557 . ?
C59 C57 C60 72.2(15) 2_557 2_557 ?
C58 C57 C60 132.0(16) . 2_557 ?

_refine_diff_density_max         3.110
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.147

