# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 2172344'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H42 N6 Si4 U'
_chemical_formula_sum            'C22 H42 N6 Si4 U'
_chemical_formula_weight         741.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7951(2)
_cell_length_b                   13.8633(2)
_cell_length_c                   17.7829(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.540(2)
_cell_angle_gamma                90
_cell_volume                     3148.35(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16878
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.3330
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   0.295
_shelx_estimated_absorpt_T_min   0.141
_exptl_absorpt_coefficient_mu    16.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19935
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.532
_diffrn_reflns_theta_min         4.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   2.00   0.50    0.05    --  -47.70 102.00  83.00  108
  2  ω   -107.00 -79.00   0.50    0.08    -- -102.00 102.00  83.00   56
  3  ω   -114.00 -40.00   0.50    0.08    -- -102.00  45.00  90.00  148
  4  ω   -125.00 -32.00   0.50    0.08    -- -102.00  77.00 -90.00  186
  5  ω   -118.00 -92.00   0.50    0.08    -- -102.00 -45.00 -90.00   52
  6  ω   -106.00 -72.00   0.50    0.05    --  -47.70-125.00 -60.00   68
  7  ω   -103.00 -71.00   0.50    0.05    --  -47.70-125.00-120.00   64
  8  ω     11.00  81.00   0.50    0.05    --   47.70-102.00 -18.00  140
  9  ω     63.00 110.00   0.50    0.08    --  104.75-102.00 -18.00   94
 10  ω     69.00 105.00   0.50    0.08    --  104.75-125.00-180.00   72
 11  ω     32.00  65.00   0.50    0.08    --  104.75-125.00-180.00   66
 12  ω     92.00 176.00   0.50    0.08    --  104.75  45.00-120.00  168
 13  ω     92.00 148.00   0.50    0.08    --  104.75  45.00-180.00  112
 14  ω     96.00 166.00   0.50    0.08    --  104.75 102.00  83.00  140
 15  ω   -105.00 -79.00   0.50    0.05    --  -47.70-125.00  90.00   52
 16  ω   -105.00 -80.00   0.50    0.05    --  -47.70-125.00 150.00   50
 17  ω   -103.00 -71.00   0.50    0.05    --  -47.70-125.00 120.00   64
 18  ω   -112.00 -75.00   0.50    0.05    --  -47.70-125.00  60.00   74
 19  ω   -175.00-138.00   0.50    0.08    -- -102.00-102.00 -18.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0560849000
_diffrn_orient_matrix_UB_12      0.0896304000
_diffrn_orient_matrix_UB_13      -0.0341228000
_diffrn_orient_matrix_UB_21      0.1027289000
_diffrn_orient_matrix_UB_22      0.0577808000
_diffrn_orient_matrix_UB_23      0.0100135000
_diffrn_orient_matrix_UB_31      0.0290806000
_diffrn_orient_matrix_UB_32      -0.0312094000
_diffrn_orient_matrix_UB_33      -0.0792091000
_diffrn_oxdiff_digest_frames     
;
013f29424966cf1fd8739505ab6f39ccac0178877eb
;
_diffrn_oxdiff_digest_hkl        
;
01ee429af5c67c5855a8033aaf8c6f521a1560
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5986
_reflns_number_total             6271
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+3.4844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4655(2) 0.7592(2) 0.64840(18) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.4838(2) 0.7645(2) 0.72812(18) 0.0139(6) Uani 1 1 d . . . . .
H2 H 0.4880 0.8215 0.7556 0.017 Uiso 1 1 calc R . . . .
C3 C 0.4949(3) 0.6705(2) 0.76009(19) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.4853(2) 0.6060(2) 0.69794(19) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.4902 0.5392 0.7012 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4674(2) 0.6584(2) 0.63115(18) 0.0142(6) Uani 1 1 d . . . . .
H5 H 0.4582 0.6319 0.5832 0.017 Uiso 1 1 calc R . . . .
C6 C 0.4721(3) 0.8162(2) 0.4828(2) 0.0193(7) Uani 1 1 d . . . . .
H6A H 0.5215 0.7644 0.4798 0.029 Uiso 1 1 calc GR . . . .
H6B H 0.4901 0.8673 0.4495 0.029 Uiso 1 1 calc GR . . . .
H6C H 0.4030 0.7930 0.4683 0.029 Uiso 1 1 calc GR . . . .
C7 C 0.3692(3) 0.9531(2) 0.5910(2) 0.0198(7) Uani 1 1 d . . . . .
H7A H 0.3025 0.9231 0.5797 0.030 Uiso 1 1 calc GR . . . .
H7B H 0.3782 1.0054 0.5566 0.030 Uiso 1 1 calc GR . . . .
H7C H 0.3722 0.9774 0.6417 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.6056(3) 0.9191(2) 0.6068(2) 0.0194(7) Uani 1 1 d . . . . .
H8A H 0.6116 0.9328 0.6598 0.029 Uiso 1 1 calc GR . . . .
H8B H 0.6118 0.9780 0.5790 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.6603 0.8756 0.5945 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.4990(3) 0.7509(3) 0.9189(2) 0.0274(8) Uani 1 1 d . . . . .
H9A H 0.5449 0.8032 0.9080 0.041 Uiso 1 1 calc GR . . . .
H9B H 0.5078 0.7351 0.9715 0.041 Uiso 1 1 calc GR . . . .
H9C H 0.4278 0.7698 0.9068 0.041 Uiso 1 1 calc GR . . . .
C10 C 0.6757(3) 0.6215(3) 0.8717(2) 0.0331(9) Uani 1 1 d . . . . .
H10A H 0.6930 0.5675 0.8411 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.6961 0.6081 0.9235 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.7121 0.6778 0.8557 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.4635(3) 0.5315(3) 0.8903(2) 0.0290(8) Uani 1 1 d . . . . .
H11A H 0.3903 0.5445 0.8938 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.4933 0.5104 0.9383 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.4722 0.4820 0.8534 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.2023(2) 0.6213(2) 0.57084(17) 0.0135(6) Uani 1 1 d . . . . .
C13 C 0.1235(2) 0.6110(2) 0.62349(17) 0.0144(6) Uani 1 1 d . . . . .
H13 H 0.0976 0.5521 0.6391 0.017 Uiso 1 1 calc R . . . .
C14 C 0.0897(3) 0.7020(2) 0.64907(18) 0.0146(6) Uani 1 1 d . . . . .
C15 C 0.1488(2) 0.7715(2) 0.61022(18) 0.0153(6) Uani 1 1 d . . . . .
H15 H 0.1436 0.8381 0.6152 0.018 Uiso 1 1 calc R . . . .
C16 C 0.2161(2) 0.7233(2) 0.56337(17) 0.0149(6) Uani 1 1 d . . . . .
H16 H 0.2624 0.7529 0.5323 0.018 Uiso 1 1 calc R . . . .
C17 C 0.3224(3) 0.5820(3) 0.4309(2) 0.0280(8) Uani 1 1 d . . . . .
H17A H 0.2800 0.6314 0.4066 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.3386 0.5338 0.3946 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.3862 0.6099 0.4523 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.3324(3) 0.4302(3) 0.5543(2) 0.0297(8) Uani 1 1 d . . . . .
H18A H 0.3935 0.4593 0.5789 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.3534 0.3847 0.5175 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.2933 0.3975 0.5910 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.1300(3) 0.4667(3) 0.4629(2) 0.0308(9) Uani 1 1 d . . . . .
H19A H 0.0932 0.4342 0.5009 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.1498 0.4209 0.4259 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.0853 0.5149 0.4391 0.046 Uiso 1 1 calc GR . . . .
C20 C -0.0592(3) 0.6074(3) 0.7521(2) 0.0256(8) Uani 1 1 d . . . . .
H20A H -0.0836 0.5638 0.7129 0.038 Uiso 1 1 calc GR . . . .
H20B H -0.1137 0.6178 0.7860 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.0009 0.5802 0.7793 0.038 Uiso 1 1 calc GR . . . .
C21 C -0.1340(3) 0.7782(3) 0.6505(2) 0.0259(8) Uani 1 1 d . . . . .
H21A H -0.1155 0.8418 0.6348 0.039 Uiso 1 1 calc GR . . . .
H21B H -0.1948 0.7816 0.6794 0.039 Uiso 1 1 calc GR . . . .
H21C H -0.1489 0.7384 0.6069 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.0138(3) 0.8130(3) 0.7859(2) 0.0272(9) Uani 1 1 d . . . . .
H22A H 0.0663 0.7851 0.8202 0.041 Uiso 1 1 calc GR . . . .
H22B H -0.0470 0.8285 0.8125 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.0408 0.8706 0.7643 0.041 Uiso 1 1 calc GR . . . .
N1 N 0.2462(2) 0.6734(2) 0.82869(16) 0.0199(6) Uani 1 1 d . . . . .
N2 N 0.2435(2) 0.6792(2) 0.89633(18) 0.0219(7) Uani 1 1 d . . . . .
N3 N 0.2406(3) 0.6842(3) 0.95976(19) 0.0348(9) Uani 1 1 d . . . . .
N4 N 0.2802(2) 0.5099(2) 0.72927(16) 0.0186(6) Uani 1 1 d . . . . .
N5 N 0.25391(19) 0.43095(18) 0.74253(14) 0.0143(6) Uani 1 1 d . . . . .
N6 N 0.2285(2) 0.3519(2) 0.75523(16) 0.0187(6) Uani 1 1 d . . . . .
Si1 Si 0.47541(6) 0.86268(6) 0.58159(5) 0.01413(17) Uani 1 1 d . . . . .
Si2 Si 0.53120(7) 0.64352(7) 0.86155(5) 0.01857(18) Uani 1 1 d . . . . .
Si3 Si 0.24933(7) 0.52528(6) 0.50705(5) 0.01543(17) Uani 1 1 d . . . . .
Si4 Si -0.02261(6) 0.72496(6) 0.70955(5) 0.01528(17) Uani 1 1 d . . . . .
U1 U 0.29004(2) 0.68338(2) 0.70879(2) 0.00985(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.424(5) . ?
C1 C5 1.432(4) . ?
C1 Si1 1.871(3) . ?
C1 U1 2.757(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.425(4) . ?
C2 U1 2.725(3) . ?
C3 C4 1.421(5) . ?
C3 Si2 1.873(4) . ?
C3 U1 2.727(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(5) . ?
C4 U1 2.737(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.750(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.870(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.864(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.870(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.865(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.872(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.864(4) . ?
C12 C13 1.425(4) . ?
C12 C16 1.431(5) . ?
C12 Si3 1.873(3) . ?
C12 U1 2.771(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.418(5) . ?
C13 U1 2.729(3) . ?
C14 C15 1.430(5) . ?
C14 Si4 1.874(3) . ?
C14 U1 2.726(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(4) . ?
C15 U1 2.727(3) . ?
C16 H16 0.9300 . ?
C16 U1 2.754(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.867(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.861(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.860(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.868(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.869(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.863(4) . ?
N1 N2 1.208(4) . ?
N1 U1 2.242(3) . ?
N2 N3 1.133(5) . ?
N4 N5 1.173(4) . ?
N4 U1 2.437(3) . ?
N5 N6 1.169(4) . ?
N6 U1 2.438(3) 2_546 ?
U1 N6 2.438(3) 2_556 ?

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
C2 C1 C5 105.0(3) . . ?
C2 C1 Si1 125.4(2) . . ?
C2 C1 U1 73.70(17) . . ?
C5 C1 Si1 127.6(2) . . ?
C5 C1 U1 74.68(17) . . ?
Si1 C1 U1 128.91(14) . . ?
C1 C2 H2 124.5 . . ?
C1 C2 C3 110.9(3) . . ?
C1 C2 U1 76.18(17) . . ?
C3 C2 H2 124.5 . . ?
C3 C2 U1 74.95(18) . . ?
U1 C2 H2 116.1 . . ?
C2 C3 Si2 125.4(3) . . ?
C2 C3 U1 74.76(18) . . ?
C4 C3 C2 105.3(3) . . ?
C4 C3 Si2 128.9(2) . . ?
C4 C3 U1 75.29(18) . . ?
Si2 C3 U1 120.76(15) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 U1 74.57(18) . . ?
C5 C4 C3 109.6(3) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 U1 75.78(18) . . ?
U1 C4 H4 116.4 . . ?
C1 C5 H5 125.4 . . ?
C1 C5 U1 75.17(17) . . ?
C4 C5 C1 109.2(3) . . ?
C4 C5 H5 125.4 . . ?
C4 C5 U1 74.68(18) . . ?
U1 C5 H5 116.7 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 104.8(3) . . ?
C13 C12 Si3 126.4(2) . . ?
C13 C12 U1 73.37(17) . . ?
C16 C12 Si3 126.9(2) . . ?
C16 C12 U1 74.36(16) . . ?
Si3 C12 U1 129.01(14) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 U1 76.62(18) . . ?
C14 C13 C12 111.4(3) . . ?
C14 C13 H13 124.3 . . ?
C14 C13 U1 74.84(18) . . ?
U1 C13 H13 115.9 . . ?
C13 C14 C15 105.2(3) . . ?
C13 C14 Si4 126.5(3) . . ?
C13 C14 U1 75.03(18) . . ?
C15 C14 Si4 127.7(3) . . ?
C15 C14 U1 74.85(18) . . ?
Si4 C14 U1 121.89(15) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 U1 74.76(18) . . ?
C16 C15 C14 109.1(3) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 U1 76.22(18) . . ?
U1 C15 H15 115.6 . . ?
C12 C16 H16 125.3 . . ?
C12 C16 U1 75.63(17) . . ?
C15 C16 C12 109.4(3) . . ?
C15 C16 H16 125.3 . . ?
C15 C16 U1 74.10(18) . . ?
U1 C16 H16 116.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
N2 N1 U1 165.2(3) . . ?
N3 N2 N1 179.6(4) . . ?
N5 N4 U1 165.7(2) . . ?
N6 N5 N4 179.3(3) . . ?
N5 N6 U1 169.1(2) . 2_546 ?
C6 Si1 C1 109.51(15) . . ?
C6 Si1 C8 109.73(16) . . ?
C7 Si1 C1 112.33(14) . . ?
C7 Si1 C6 110.01(16) . . ?
C7 Si1 C8 109.92(16) . . ?
C8 Si1 C1 105.22(15) . . ?
C9 Si2 C3 108.51(16) . . ?
C9 Si2 C10 109.11(19) . . ?
C10 Si2 C3 108.08(17) . . ?
C11 Si2 C3 109.79(16) . . ?
C11 Si2 C9 113.13(18) . . ?
C11 Si2 C10 108.09(19) . . ?
C17 Si3 C12 109.53(16) . . ?
C18 Si3 C12 115.22(15) . . ?
C18 Si3 C17 109.16(19) . . ?
C19 Si3 C12 106.26(16) . . ?
C19 Si3 C17 108.20(19) . . ?
C19 Si3 C18 108.23(19) . . ?
C20 Si4 C14 107.74(16) . . ?
C20 Si4 C21 111.75(18) . . ?
C21 Si4 C14 109.22(16) . . ?
C22 Si4 C14 111.29(16) . . ?
C22 Si4 C20 109.49(18) . . ?
C22 Si4 C21 107.39(18) . . ?
C2 U1 C1 30.12(9) . . ?
C2 U1 C3 30.29(9) . . ?
C2 U1 C4 48.92(10) . . ?
C2 U1 C5 48.90(9) . . ?
C2 U1 C13 153.49(9) . . ?
C2 U1 C14 146.79(10) . . ?
C2 U1 C15 117.25(9) . . ?
C2 U1 C16 107.03(9) . . ?
C3 U1 C1 50.67(10) . . ?
C3 U1 C4 30.15(10) . . ?
C3 U1 C5 49.75(10) . . ?
C3 U1 C13 149.66(10) . . ?
C3 U1 C15 146.00(10) . . ?
C3 U1 C16 126.48(10) . . ?
C4 U1 C1 49.67(9) . . ?
C4 U1 C5 29.53(9) . . ?
C4 U1 C16 105.94(9) . . ?
C5 U1 C1 30.15(9) . . ?
C5 U1 C16 78.48(9) . . ?
C13 U1 C1 123.40(9) . . ?
C13 U1 C4 120.11(10) . . ?
C13 U1 C5 108.35(9) . . ?
C13 U1 C16 48.75(9) . . ?
C14 U1 C1 125.53(10) . . ?
C14 U1 C3 176.17(9) . . ?
C14 U1 C4 148.26(10) . . ?
C14 U1 C5 127.00(10) . . ?
C14 U1 C13 30.13(9) . . ?
C14 U1 C15 30.39(10) . . ?
C14 U1 C16 49.83(9) . . ?
C15 U1 C1 95.85(9) . . ?
C15 U1 C4 134.56(10) . . ?
C15 U1 C5 105.57(9) . . ?
C15 U1 C13 49.00(10) . . ?
C15 U1 C16 29.67(9) . . ?
C16 U1 C1 78.38(9) . . ?
N1 U1 C1 130.65(11) . . ?
N1 U1 C2 100.63(10) . . ?
N1 U1 C3 88.24(11) . . ?
N1 U1 C4 109.00(11) . . ?
N1 U1 C5 137.05(11) . . ?
N1 U1 C13 105.87(10) . . ?
N1 U1 C14 95.28(11) . . ?
N1 U1 C15 116.38(10) . . ?
N1 U1 C16 144.46(10) . . ?
N1 U1 N4 77.20(10) . . ?
N1 U1 N6 77.03(10) . 2_556 ?
N4 U1 C1 119.06(10) . . ?
N4 U1 C2 116.32(9) . . ?
N4 U1 C3 86.73(10) . . ?
N4 U1 C4 71.32(10) . . ?
N4 U1 C5 90.14(10) . . ?
N4 U1 C13 71.01(10) . . ?
N4 U1 C14 95.49(10) . . ?
N4 U1 C15 119.99(10) . . ?
N4 U1 C16 108.69(10) . . ?
N4 U1 N6 154.13(10) . 2_556 ?
N6 U1 C1 80.31(9) 2_556 . ?
N6 U1 C2 70.99(10) 2_556 . ?
N6 U1 C3 94.71(10) 2_556 . ?
N6 U1 C4 119.89(10) 2_556 . ?
N6 U1 C5 110.45(10) 2_556 . ?
N6 U1 C13 114.38(10) 2_556 . ?
N6 U1 C14 84.65(10) 2_556 . ?
N6 U1 C15 70.60(10) 2_556 . ?
N6 U1 C16 91.19(10) 2_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_compound13
_database_code_depnum_ccdc_archive 'CCDC 2172345'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H62 Cl2 O2 Si4 U, C3 H3'
_chemical_formula_sum            'C55 H65 Cl2 O2 Si4 U'
_chemical_formula_weight         1179.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1Cl1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9819(3)
_cell_length_b                   12.0057(3)
_cell_length_c                   21.4026(4)
_cell_angle_alpha                105.428(2)
_cell_angle_beta                 93.616(2)
_cell_angle_gamma                111.738(2)
_cell_volume                     2711.53(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25104
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6400
_cell_measurement_theta_min      2.2050
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    10.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32805
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.978
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  26.00   0.50    0.11    --  -47.70  37.00 -30.00  158
  2  ω    -69.00 -36.00   0.50    0.45    -- -102.00  98.00 -57.00   66
  3  ω    -70.00   2.00   0.50    0.11    --  -47.70  98.00 -57.00  144
  4  ω    -58.00  27.00   0.50    0.11    --  -47.70  19.00-120.00  170
  5  ω    -17.00  80.00   0.50    0.11    --   47.70 -98.00-164.00  194
  6  ω     47.00  73.00   0.50    0.45    --  104.75 -98.00-164.00   52
  7  ω     56.00 103.00   0.50    0.45    --  104.75 -94.00-150.00   94
  8  ω     34.00 118.00   0.50    0.45    --  104.75 -61.00-180.00  168
  9  ω     40.00  90.00   0.50    0.11    --   47.70  37.00-120.00  100
 10  ω     88.00 156.00   0.50    0.45    --  104.75  98.00 -57.00  136
 11  ω     99.00 125.00   0.50    0.45    --  104.75  45.00-150.00   52
 12  ω     83.00 164.00   0.50    0.45    --  104.75  77.00 -90.00  162
 13  ω     91.00 116.00   0.50    0.45    --  104.75 -45.00  60.00   50
 14  ω     89.00 127.00   0.50    0.45    --  104.75 -77.00  60.00   76
 15  ω     74.00 116.00   0.50    0.45    --  104.75-125.00  60.00   84
 16  ω     62.00  95.00   0.50    0.11    --   47.70-125.00  60.00   66
 17  ω     61.00 107.00   0.50    0.45    --  104.75 -94.00 120.00   92
 18  ω     47.00  73.00   0.50    0.45    --  104.75 -45.00  60.00   52
 19  ω     33.00  76.00   0.50    0.45    --  104.75 -77.00  60.00   86
 20  ω     33.00  70.00   0.50    0.45    --  104.75-125.00  60.00   74
 21  ω     35.00 110.00   0.50    0.45    --  104.75 -45.00 -30.00  150
 22  ω   -100.00 -29.00   0.50    0.45    -- -102.00  77.00 120.00  142
 23  ω   -117.00 -30.00   0.50    0.45    -- -102.00 125.00 -60.00  174
 24  ω   -112.00 -32.00   0.50    0.45    -- -102.00  15.00-180.00  160
 25  ω   -107.00 -32.00   0.50    0.45    -- -102.00 125.00-120.00  150
 26  ω   -172.00 -89.00   0.50    0.45    -- -102.00 -15.00-150.00  166
 27  ω   -138.00-102.00   0.50    0.45    -- -102.00 -98.00-164.00   72
 28  ω   -113.00 -75.00   0.50    0.11    --  -47.70-125.00 -60.00   76
 29  ω   -109.00 -74.00   0.50    0.11    --  -47.70-125.00 -30.00   70
 30  ω   -111.00 -86.00   0.50    0.11    --  -47.70-125.00  60.00   50
 31  ω   -172.00 -89.00   0.50    0.45    -- -102.00 -30.00  60.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1224648000
_diffrn_orient_matrix_UB_12      0.0320007000
_diffrn_orient_matrix_UB_13      -0.0248520000
_diffrn_orient_matrix_UB_21      -0.0656948000
_diffrn_orient_matrix_UB_22      -0.0997133000
_diffrn_orient_matrix_UB_23      -0.0673937000
_diffrn_orient_matrix_UB_31      -0.0221502000
_diffrn_orient_matrix_UB_32      0.1008843000
_diffrn_orient_matrix_UB_33      -0.0245704000
_diffrn_oxdiff_digest_frames     
;
01ef7b2b07df65898e78ed4321e3163ad5034525407
;
_diffrn_oxdiff_digest_hkl        
;
01a17baf1508130cf7ff94edd6e2a1c5b28fb5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10193
_reflns_number_total             10799
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+4.4087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3011(4) 0.4378(4) 0.5755(2) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.3560(4) 0.5419(5) 0.6340(2) 0.0261(9) Uani 1 1 d . . . . .
H2 H 0.3128 0.5769 0.6618 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4845(4) 0.5853(4) 0.6447(2) 0.0264(9) Uani 1 1 d . . . . .
C4 C 0.5104(4) 0.5028(5) 0.5914(2) 0.0268(9) Uani 1 1 d . . . . .
H4 H 0.5876 0.5060 0.5856 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4001(4) 0.4165(4) 0.5492(2) 0.0247(9) Uani 1 1 d . . . . .
H5 H 0.3929 0.3551 0.5102 0.030 Uiso 1 1 calc R . . . .
C6 C 0.1385(5) 0.3579(5) 0.4447(2) 0.0302(10) Uani 1 1 d . . . . .
H6A H 0.1825 0.4411 0.4421 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.0559 0.3253 0.4218 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.1771 0.3036 0.4246 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.0617(5) 0.4694(5) 0.5729(2) 0.0326(10) Uani 1 1 d . . . . .
H7A H 0.0675 0.4775 0.6190 0.049 Uiso 1 1 calc GR . . . .
H7B H -0.0227 0.4328 0.5524 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.1011 0.5512 0.5677 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.0506(5) 0.2013(5) 0.5352(3) 0.0382(12) Uani 1 1 d . . . . .
H8A H 0.0854 0.1461 0.5116 0.057 Uiso 1 1 calc GR . . . .
H8B H -0.0330 0.1727 0.5149 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.0544 0.2011 0.5801 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.6464(5) 0.8379(5) 0.6384(3) 0.0368(11) Uani 1 1 d . . . . .
H9A H 0.6722 0.7928 0.6022 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.7124 0.9176 0.6613 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.5779 0.8521 0.6222 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.5355(5) 0.8263(5) 0.7605(2) 0.0322(10) Uani 1 1 d . . . . .
H10A H 0.4628 0.8282 0.7402 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.5943 0.9110 0.7819 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.5159 0.7825 0.7925 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.7412(5) 0.7331(5) 0.7328(2) 0.0298(10) Uani 1 1 d . . . . .
H11A H 0.7212 0.6859 0.7633 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.8012 0.8167 0.7555 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.7734 0.6918 0.6983 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.4961(4) 0.1822(4) 0.6014(2) 0.0252(9) Uani 1 1 d . . . . .
C13 C 0.4521(4) 0.1398(4) 0.6546(2) 0.0254(9) Uani 1 1 d . . . . .
H13 H 0.5019 0.1456 0.6915 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3234(4) 0.0880(5) 0.6443(2) 0.0276(9) Uani 1 1 d . . . . .
C15 C 0.2848(5) 0.0948(4) 0.5812(2) 0.0285(9) Uani 1 1 d . . . . .
H15 H 0.2042 0.0671 0.5608 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3895(5) 0.1505(5) 0.5553(2) 0.0295(10) Uani 1 1 d . . . . .
H16 H 0.3889 0.1643 0.5146 0.035 Uiso 1 1 calc R . . . .
C17 C 0.6587(5) 0.2676(6) 0.5051(2) 0.0375(11) Uani 1 1 d . . . . .
H17A H 0.6178 0.1869 0.4719 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.7416 0.3059 0.4992 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.6173 0.3210 0.5014 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.7241(5) 0.1301(5) 0.5937(3) 0.0388(12) Uani 1 1 d . . . . .
H18A H 0.7185 0.1157 0.6357 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.8083 0.1628 0.5890 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.6797 0.0520 0.5592 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.7527(5) 0.3976(5) 0.6552(2) 0.0295(10) Uani 1 1 d . . . . .
H19A H 0.7201 0.4595 0.6548 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.8353 0.4277 0.6477 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.7514 0.3830 0.6971 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.2893(6) 0.0792(7) 0.7822(3) 0.0466(14) Uani 1 1 d . . . . .
H20A H 0.3633 0.0684 0.7918 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.2319 0.0426 0.8080 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.3069 0.1676 0.7929 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.0654(5) -0.0093(5) 0.6732(3) 0.0374(11) Uani 1 1 d . . . . .
H21A H 0.0678 0.0744 0.6831 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.0140 -0.0533 0.6990 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.0334 -0.0538 0.6272 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.2181(6) -0.1632(6) 0.6683(3) 0.0451(13) Uani 1 1 d . . . . .
H22A H 0.1842 -0.2038 0.6223 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.1682 -0.2105 0.6935 0.068 Uiso 1 1 calc GR . . . .
H22C H 0.2994 -0.1592 0.6765 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.6032(4) 0.4753(5) 0.8096(2) 0.0258(9) Uani 1 1 d . . . . .
H23 H 0.6882 0.5087 0.8032 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5751(4) 0.5873(4) 0.8470(2) 0.0250(9) Uani 1 1 d . . . . .
C25 C 0.4623(5) 0.5799(4) 0.8292(2) 0.0266(9) Uani 1 1 d . . . . .
C26 C 0.3537(4) 0.5592(4) 0.8082(2) 0.0264(9) Uani 1 1 d . . . . .
C27 C 0.2379(4) 0.5298(5) 0.7839(2) 0.0253(9) Uani 1 1 d . . . . .
C28 C 0.1653(4) 0.3963(5) 0.7354(2) 0.0258(9) Uani 1 1 d . . . . .
H28 H 0.1122 0.4016 0.7006 0.031 Uiso 1 1 calc R . . . .
C29 C 0.5900(4) 0.3822(5) 0.8474(2) 0.0282(9) Uani 1 1 d . . . . .
C30 C 0.5235(5) 0.3751(5) 0.8980(2) 0.0326(10) Uani 1 1 d . . . . .
H30 H 0.4869 0.4317 0.9107 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5099(5) 0.2857(6) 0.9303(3) 0.0367(12) Uani 1 1 d . . . . .
H31 H 0.4656 0.2828 0.9645 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5640(5) 0.2009(5) 0.9106(3) 0.0361(11) Uani 1 1 d . . . . .
C33 C 0.6311(5) 0.2048(6) 0.8608(3) 0.0381(12) Uani 1 1 d . . . . .
H33 H 0.6672 0.1478 0.8482 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6438(5) 0.2952(5) 0.8297(3) 0.0341(11) Uani 1 1 d . . . . .
H34 H 0.6894 0.2983 0.7962 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6661(4) 0.6929(5) 0.8994(2) 0.0260(9) Uani 1 1 d . . . . .
C36 C 0.6456(5) 0.8017(5) 0.9290(2) 0.0296(10) Uani 1 1 d . . . . .
H36 H 0.5726 0.8060 0.9151 0.036 Uiso 1 1 calc R . . . .
C37 C 0.7323(5) 0.9018(5) 0.9783(2) 0.0333(10) Uani 1 1 d . . . . .
H37 H 0.7165 0.9722 0.9977 0.040 Uiso 1 1 calc R . . . .
C38 C 0.8424(5) 0.8990(5) 0.9993(2) 0.0321(10) Uani 1 1 d . . . . .
H38 H 0.9008 0.9677 1.0321 0.038 Uiso 1 1 calc R . . . .
C39 C 0.8654(5) 0.7925(6) 0.9711(2) 0.0350(11) Uani 1 1 d . . . . .
H39 H 0.9389 0.7896 0.9855 0.042 Uiso 1 1 calc R . . . .
C40 C 0.7785(5) 0.6907(5) 0.9215(2) 0.0314(10) Uani 1 1 d . . . . .
H40 H 0.7946 0.6202 0.9027 0.038 Uiso 1 1 calc R . . . .
C41 C 0.1772(4) 0.6175(5) 0.8035(2) 0.0286(10) Uani 1 1 d . . . . .
C42 C 0.2445(5) 0.7416(5) 0.8449(2) 0.0320(10) Uani 1 1 d . . . . .
H42 H 0.3268 0.7670 0.8613 0.038 Uiso 1 1 calc R . . . .
C43 C 0.1911(6) 0.8258(6) 0.8614(3) 0.0395(12) Uani 1 1 d . . . . .
H43 H 0.2376 0.9077 0.8885 0.047 Uiso 1 1 calc R . . . .
C44 C 0.0679(5) 0.7901(5) 0.8380(3) 0.0368(11) Uani 1 1 d . . . . .
H44 H 0.0317 0.8473 0.8496 0.044 Uiso 1 1 calc R . . . .
C45 C 0.0006(5) 0.6686(6) 0.7974(3) 0.0379(12) Uani 1 1 d . . . . .
H45 H -0.0817 0.6439 0.7813 0.045 Uiso 1 1 calc R . . . .
C46 C 0.0535(5) 0.5828(5) 0.7802(2) 0.0314(10) Uani 1 1 d . . . . .
H46 H 0.0064 0.5012 0.7528 0.038 Uiso 1 1 calc R . . . .
C47 C 0.0858(4) 0.3116(4) 0.7718(2) 0.0263(9) Uani 1 1 d . . . . .
C48 C 0.1405(5) 0.2967(5) 0.8264(2) 0.0336(11) Uani 1 1 d . . . . .
H48 H 0.2238 0.3428 0.8422 0.040 Uiso 1 1 calc R . . . .
C49 C 0.0725(5) 0.2140(5) 0.8577(3) 0.0373(11) Uani 1 1 d . . . . .
H49 H 0.1097 0.2032 0.8938 0.045 Uiso 1 1 calc R . . . .
C50 C -0.0516(5) 0.1476(5) 0.8342(2) 0.0322(10) Uani 1 1 d . . . . .
C51 C -0.1078(4) 0.1612(5) 0.7806(2) 0.0304(10) Uani 1 1 d . . . . .
H51 H -0.1913 0.1157 0.7654 0.037 Uiso 1 1 calc R . . . .
C52 C -0.0391(4) 0.2436(5) 0.7492(2) 0.0284(9) Uani 1 1 d . . . . .
H52 H -0.0768 0.2533 0.7129 0.034 Uiso 1 1 calc R . . . .
Cl1 Cl 0.54736(16) 0.08738(16) 0.95007(8) 0.0529(4) Uani 1 1 d . . . . .
Cl2 Cl -0.13687(12) 0.04426(13) 0.87430(6) 0.0405(3) Uani 1 1 d . . . . .
O1 O 0.5286(3) 0.4150(3) 0.74731(14) 0.0239(6) Uani 1 1 d . . . . .
O2 O 0.2418(3) 0.3426(3) 0.70664(15) 0.0247(6) Uani 1 1 d . . . . .
Si1 Si 0.13835(11) 0.36495(12) 0.53309(6) 0.0252(2) Uani 1 1 d . . . . .
Si2 Si 0.60078(12) 0.74292(12) 0.69636(6) 0.0260(2) Uani 1 1 d . . . . .
Si3 Si 0.65761(11) 0.24640(12) 0.58852(6) 0.0258(2) Uani 1 1 d . . . . .
Si4 Si 0.22285(12) -0.00026(13) 0.69307(7) 0.0304(3) Uani 1 1 d . . . . .
U1 U 0.39460(2) 0.34543(2) 0.66263(2) 0.02055(7) Uani 1 1 d . . . . .
C53 C 0.9107(8) 0.3811(8) 0.9760(4) 0.070(2) Uani 1 1 d . . . . .
H53 H 0.8498 0.2999 0.9593 0.084 Uiso 1 1 calc R . . . .
C54 C 0.9550(8) 0.4496(8) 0.9339(4) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.9236 0.4146 0.8889 0.078 Uiso 1 1 calc R . . . .
C55 C 1.0439(7) 0.5678(8) 0.9576(3) 0.0608(18) Uani 1 1 d . . . . .
H55 H 1.0739 0.6139 0.9292 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.421(6) . ?
C1 C5 1.422(6) . ?
C1 Si1 1.866(5) . ?
C1 U1 2.778(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.411(7) . ?
C2 U1 2.773(5) . ?
C3 C4 1.432(7) . ?
C3 Si2 1.867(5) . ?
C3 U1 2.818(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(7) . ?
C4 U1 2.771(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.777(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.872(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.877(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.868(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.874(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.866(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.866(5) . ?
C12 C13 1.421(6) . ?
C12 C16 1.425(7) . ?
C12 Si3 1.868(5) . ?
C12 U1 2.764(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.411(7) . ?
C13 U1 2.765(5) . ?
C14 C15 1.432(7) . ?
C14 Si4 1.861(5) . ?
C14 U1 2.792(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.411(7) . ?
C15 U1 2.795(5) . ?
C16 H16 0.9300 . ?
C16 U1 2.788(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.869(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.869(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.874(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.861(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.863(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.864(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.536(6) . ?
C23 C29 1.516(7) . ?
C23 O1 1.399(5) . ?
C24 C25 1.344(7) . ?
C24 C35 1.456(7) . ?
C25 C26 1.258(7) . ?
C26 C27 1.329(7) . ?
C27 C28 1.539(7) . ?
C27 C41 1.478(7) . ?
C28 H28 0.9800 . ?
C28 C47 1.532(6) . ?
C28 O2 1.390(5) . ?
C29 C30 1.387(7) . ?
C29 C34 1.403(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(8) . ?
C32 C33 1.374(8) . ?
C32 Cl1 1.745(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.409(7) . ?
C35 C40 1.411(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.405(7) . ?
C41 C46 1.400(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(7) . ?
C47 C52 1.390(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(8) . ?
C50 C51 1.371(7) . ?
C50 Cl2 1.749(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(7) . ?
C52 H52 0.9300 . ?
O1 U1 2.096(3) . ?
O2 U1 2.104(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.380(12) . ?
C53 C55 1.372(10) 2_767 ?
C54 H54 0.9300 . ?
C54 C55 1.355(11) . ?
C55 C53 1.372(10) 2_767 ?
C55 H55 0.9300 . ?

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
C2 C1 C5 105.2(4) . . ?
C2 C1 Si1 127.5(4) . . ?
C2 C1 U1 75.0(2) . . ?
C5 C1 Si1 126.3(3) . . ?
C5 C1 U1 75.1(2) . . ?
Si1 C1 U1 123.8(2) . . ?
C1 C2 H2 124.3 . . ?
C1 C2 U1 75.4(3) . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 H2 124.3 . . ?
C3 C2 U1 77.2(3) . . ?
U1 C2 H2 114.9 . . ?
C2 C3 C4 105.2(4) . . ?
C2 C3 Si2 128.5(4) . . ?
C2 C3 U1 73.6(3) . . ?
C4 C3 Si2 123.2(4) . . ?
C4 C3 U1 73.3(3) . . ?
Si2 C3 U1 133.0(2) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 U1 77.0(3) . . ?
C5 C4 C3 108.9(4) . . ?
C5 C4 H4 125.5 . . ?
C5 C4 U1 75.6(3) . . ?
U1 C4 H4 114.1 . . ?
C1 C5 H5 125.4 . . ?
C1 C5 U1 75.2(2) . . ?
C4 C5 C1 109.3(4) . . ?
C4 C5 H5 125.4 . . ?
C4 C5 U1 75.1(2) . . ?
U1 C5 H5 116.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 105.1(4) . . ?
C13 C12 Si3 127.9(3) . . ?
C13 C12 U1 75.2(3) . . ?
C16 C12 Si3 126.6(4) . . ?
C16 C12 U1 76.0(3) . . ?
Si3 C12 U1 119.8(2) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 U1 75.1(3) . . ?
C14 C13 C12 111.4(4) . . ?
C14 C13 H13 124.3 . . ?
C14 C13 U1 76.3(3) . . ?
U1 C13 H13 116.0 . . ?
C13 C14 C15 105.6(4) . . ?
C13 C14 Si4 127.6(4) . . ?
C13 C14 U1 74.3(3) . . ?
C15 C14 Si4 125.8(4) . . ?
C15 C14 U1 75.3(3) . . ?
Si4 C14 U1 124.6(2) . . ?
C14 C15 H15 125.7 . . ?
C14 C15 U1 75.0(3) . . ?
C16 C15 C14 108.5(4) . . ?
C16 C15 H15 125.7 . . ?
C16 C15 U1 75.1(3) . . ?
U1 C15 H15 116.2 . . ?
C12 C16 H16 125.3 . . ?
C12 C16 U1 74.2(3) . . ?
C15 C16 C12 109.4(4) . . ?
C15 C16 H16 125.3 . . ?
C15 C16 U1 75.6(3) . . ?
U1 C16 H16 116.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
C24 C23 H23 107.8 . . ?
C29 C23 H23 107.8 . . ?
C29 C23 C24 112.4(4) . . ?
O1 C23 H23 107.8 . . ?
O1 C23 C24 110.0(4) . . ?
O1 C23 C29 110.7(4) . . ?
C25 C24 C23 116.1(4) . . ?
C25 C24 C35 123.0(4) . . ?
C35 C24 C23 120.9(4) . . ?
C26 C25 C24 173.0(5) . . ?
C25 C26 C27 176.3(5) . . ?
C26 C27 C28 117.3(4) . . ?
C26 C27 C41 122.7(5) . . ?
C41 C27 C28 120.0(4) . . ?
C27 C28 H28 108.8 . . ?
C47 C28 C27 109.5(4) . . ?
C47 C28 H28 108.8 . . ?
O2 C28 C27 111.9(4) . . ?
O2 C28 H28 108.8 . . ?
O2 C28 C47 109.1(4) . . ?
C30 C29 C23 123.3(4) . . ?
C30 C29 C34 117.3(5) . . ?
C34 C29 C23 119.3(4) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(5) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 Cl1 119.3(4) . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 Cl1 119.2(4) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.7(5) . . ?
C34 C33 H33 120.6 . . ?
C29 C34 H34 119.0 . . ?
C33 C34 C29 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C24 121.0(4) . . ?
C36 C35 C40 117.8(4) . . ?
C40 C35 C24 121.2(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(5) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C27 120.2(4) . . ?
C46 C41 C27 122.1(5) . . ?
C46 C41 C42 117.6(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.7(5) . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C28 119.3(4) . . ?
C48 C47 C52 119.2(4) . . ?
C52 C47 C28 121.4(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.9(5) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 Cl2 118.5(4) . . ?
C51 C50 C49 121.4(5) . . ?
C51 C50 Cl2 120.1(4) . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.5(5) . . ?
C52 C51 H51 120.3 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.3(4) . . ?
C51 C52 H52 119.8 . . ?
C23 O1 U1 167.8(3) . . ?
C28 O2 U1 154.1(3) . . ?
C1 Si1 C6 107.2(2) . . ?
C1 Si1 C7 108.0(2) . . ?
C1 Si1 C8 114.6(2) . . ?
C6 Si1 C7 110.1(2) . . ?
C8 Si1 C6 107.7(3) . . ?
C8 Si1 C7 109.1(3) . . ?
C3 Si2 C9 105.6(2) . . ?
C10 Si2 C3 111.9(2) . . ?
C10 Si2 C9 107.6(2) . . ?
C11 Si2 C3 112.3(2) . . ?
C11 Si2 C9 107.3(2) . . ?
C11 Si2 C10 111.8(2) . . ?
C12 Si3 C17 108.9(2) . . ?
C12 Si3 C18 108.0(2) . . ?
C12 Si3 C19 111.3(2) . . ?
C17 Si3 C18 110.0(3) . . ?
C17 Si3 C19 111.7(2) . . ?
C18 Si3 C19 106.9(2) . . ?
C14 Si4 C21 109.5(2) . . ?
C14 Si4 C22 107.6(2) . . ?
C20 Si4 C14 109.0(3) . . ?
C20 Si4 C21 112.1(3) . . ?
C20 Si4 C22 109.6(3) . . ?
C21 Si4 C22 108.9(3) . . ?
C1 U1 C3 49.40(13) . . ?
C1 U1 C14 122.94(14) . . ?
C1 U1 C15 94.27(14) . . ?
C1 U1 C16 88.84(14) . . ?
C2 U1 C1 29.66(13) . . ?
C2 U1 C3 29.22(14) . . ?
C2 U1 C5 48.01(13) . . ?
C2 U1 C14 150.53(14) . . ?
C2 U1 C15 123.58(14) . . ?
C2 U1 C16 116.45(14) . . ?
C4 U1 C1 49.09(13) . . ?
C4 U1 C2 48.07(13) . . ?
C4 U1 C3 29.68(14) . . ?
C4 U1 C5 29.33(14) . . ?
C4 U1 C14 133.72(14) . . ?
C4 U1 C15 110.47(14) . . ?
C4 U1 C16 85.26(14) . . ?
C5 U1 C1 29.66(13) . . ?
C5 U1 C3 48.72(13) . . ?
C5 U1 C14 116.30(14) . . ?
C5 U1 C15 87.62(14) . . ?
C5 U1 C16 69.90(14) . . ?
C12 U1 C1 112.51(13) . . ?
C12 U1 C2 133.42(13) . . ?
C12 U1 C3 116.09(14) . . ?
C12 U1 C4 88.26(14) . . ?
C12 U1 C5 86.44(13) . . ?
C12 U1 C13 29.77(13) . . ?
C12 U1 C14 49.77(14) . . ?
C12 U1 C15 49.19(14) . . ?
C12 U1 C16 29.74(14) . . ?
C13 U1 C1 136.79(13) . . ?
C13 U1 C2 162.95(14) . . ?
C13 U1 C3 142.02(14) . . ?
C13 U1 C4 117.12(14) . . ?
C13 U1 C5 115.04(13) . . ?
C13 U1 C14 29.40(14) . . ?
C13 U1 C15 48.05(14) . . ?
C13 U1 C16 48.02(13) . . ?
C14 U1 C3 163.30(14) . . ?
C14 U1 C15 29.71(14) . . ?
C15 U1 C3 136.34(13) . . ?
C16 U1 C3 114.46(14) . . ?
C16 U1 C14 48.87(14) . . ?
C16 U1 C15 29.29(15) . . ?
O1 U1 C1 138.59(13) . . ?
O1 U1 C2 110.40(13) . . ?
O1 U1 C3 89.92(13) . . ?
O1 U1 C4 100.78(13) . . ?
O1 U1 C5 130.02(13) . . ?
O1 U1 C12 90.41(13) . . ?
O1 U1 C13 78.53(13) . . ?
O1 U1 C14 98.32(13) . . ?
O1 U1 C15 125.76(13) . . ?
O1 U1 C16 120.06(13) . . ?
O1 U1 O2 99.83(12) . . ?
O2 U1 C1 84.58(12) . . ?
O2 U1 C2 78.69(13) . . ?
O2 U1 C3 102.62(13) . . ?
O2 U1 C4 126.71(13) . . ?
O2 U1 C5 113.99(13) . . ?
O2 U1 C12 139.97(14) . . ?
O2 U1 C13 114.91(13) . . ?
O2 U1 C14 90.32(13) . . ?
O2 U1 C15 95.58(14) . . ?
O2 U1 C16 123.70(14) . . ?
C54 C53 H53 119.9 . . ?
C55 C53 H53 119.9 2_767 . ?
C55 C53 C54 120.3(8) 2_767 . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(7) . . ?
C55 C54 H54 119.8 . . ?
C53 C55 H55 120.3 2_767 . ?
C54 C55 C53 119.4(7) . 2_767 ?
C54 C55 H55 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.788
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 2172346'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H74 N2 Si4 U'
_chemical_formula_sum            'C51 H74 N2 Si4 U'
_chemical_formula_weight         1065.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1U1Si1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5053(3)
_cell_length_b                   11.6123(2)
_cell_length_c                   20.7096(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.0730(10)
_cell_angle_gamma                90
_cell_volume                     5170.82(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19932
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.6180
_cell_measurement_theta_min      4.3040
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.436
_exptl_absorpt_coefficient_mu    9.968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.918
_diffrn_reflns_theta_min         4.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  60.00   0.50    0.14    --   47.70 -37.00 -60.00  170
  2  ω     61.00  87.00   0.50    0.55    --  104.75 -88.00  62.00   52
  3  ω     94.00 177.00   0.50    0.55    --  104.75  45.00  90.00  166
  4  ω    117.00 178.00   0.50    0.55    --  104.75  30.00 120.00  122
  5  ω     97.00 178.00   0.50    0.55    --  104.75  30.00 150.00  162
  6  ω     83.00 178.00   0.50    0.55    --  104.75  88.00 178.00  190
  7  ω    -21.00  14.00   0.50    0.14    --  -47.70  88.00 178.00   70
  8  ω    -21.00  75.00   0.50    0.14    --   47.70 -88.00  62.00  192
  9  ω    -75.00 -28.00   0.50    0.14    --  -47.70  88.00 178.00   94
 10  ω   -100.00 -48.00   0.50    0.55    -- -102.00  45.00  60.00  104
 11  ω   -115.00 -78.00   0.50    0.55    -- -102.00  45.00 -30.00   74
 12  ω   -113.00 -29.00   0.50    0.55    -- -102.00  61.00-180.00  168
 13  ω   -119.00 -93.00   0.50    0.14    --  -47.70-125.00  60.00   52
 14  ω   -175.00-132.00   0.50    0.55    -- -102.00 -88.00  62.00   86
 15  ω   -108.00 -71.00   0.50    0.14    --  -47.70-125.00-150.00   74
 16  ω   -115.00 -57.00   0.50    0.55    -- -102.00  88.00 178.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0265123000
_diffrn_orient_matrix_UB_12      -0.0610074000
_diffrn_orient_matrix_UB_13      -0.0604888000
_diffrn_orient_matrix_UB_21      0.0196823000
_diffrn_orient_matrix_UB_22      0.1028844000
_diffrn_orient_matrix_UB_23      -0.0419166000
_diffrn_orient_matrix_UB_31      0.0636029000
_diffrn_orient_matrix_UB_32      -0.0575095000
_diffrn_orient_matrix_UB_33      -0.0106383000
_diffrn_oxdiff_digest_frames     
;
0128faa555f9391e24d1279570f7486ada018929907
;
_diffrn_oxdiff_digest_hkl        
;
01c5d0bb6f4295e5973bc9aa264b93db4fcba5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9502
_reflns_number_total             10343
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+5.2539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.85723(14) 0.2137(3) 0.49717(16) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.87202(15) 0.1663(3) 0.43650(16) 0.0197(6) Uani 1 1 d . . . . .
H2 H 0.8581 0.0953 0.4214 0.024 Uiso 1 1 calc R . . . .
C3 C 0.91139(14) 0.2427(3) 0.40142(16) 0.0216(6) Uani 1 1 d . . . . .
C4 C 0.92096(15) 0.3389(3) 0.44284(16) 0.0200(6) Uani 1 1 d . . . . .
H4 H 0.9452 0.4028 0.4335 0.024 Uiso 1 1 calc R . . . .
C5 C 0.88798(15) 0.3223(3) 0.50034(16) 0.0219(6) Uani 1 1 d . . . . .
H5 H 0.8865 0.3738 0.5347 0.026 Uiso 1 1 calc R . . . .
C6 C 0.83482(19) -0.0274(3) 0.54496(19) 0.0332(8) Uani 1 1 d . . . . .
H6A H 0.8055 -0.0478 0.5114 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.8276 -0.0739 0.5824 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.8763 -0.0404 0.5302 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.87665(19) 0.1621(3) 0.63732(19) 0.0308(8) Uani 1 1 d . . . . .
H7A H 0.9192 0.1470 0.6268 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.8651 0.1151 0.6733 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.8721 0.2419 0.6485 0.046 Uiso 1 1 calc GR . . . .
C8 C 0.74282(18) 0.1526(3) 0.5886(2) 0.0343(9) Uani 1 1 d . . . . .
H8A H 0.7381 0.2300 0.6040 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.7316 0.0995 0.6219 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.7162 0.1411 0.5514 0.051 Uiso 1 1 calc GR . . . .
C9 C 0.90565(18) 0.1158(4) 0.27200(18) 0.0334(8) Uani 1 1 d . . . . .
H9A H 0.8875 0.0512 0.2937 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.9298 0.0888 0.2366 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.8732 0.1656 0.2560 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.99677(19) 0.3196(4) 0.2897(2) 0.0392(9) Uani 1 1 d . . . . .
H10A H 0.9669 0.3633 0.2650 0.059 Uiso 1 1 calc GR . . . .
H10B H 1.0280 0.2903 0.2616 0.059 Uiso 1 1 calc GR . . . .
H10C H 1.0159 0.3681 0.3219 0.059 Uiso 1 1 calc GR . . . .
C11 C 1.0188(2) 0.0967(4) 0.3603(2) 0.0452(11) Uani 1 1 d . . . . .
H11A H 1.0470 0.1378 0.3884 0.068 Uiso 1 1 calc GR . . . .
H11B H 1.0412 0.0662 0.3244 0.068 Uiso 1 1 calc GR . . . .
H11C H 1.0000 0.0347 0.3836 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.74524(14) 0.5155(3) 0.32721(15) 0.0204(6) Uani 1 1 d . . . . .
C13 C 0.77596(14) 0.5794(3) 0.37665(15) 0.0202(6) Uani 1 1 d . . . . .
H13 H 0.7560 0.6226 0.4079 0.024 Uiso 1 1 calc R . . . .
C14 C 0.84180(14) 0.5680(3) 0.37181(16) 0.0211(6) Uani 1 1 d . . . . .
C15 C 0.85123(15) 0.4958(3) 0.31767(16) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.8897 0.4732 0.3024 0.026 Uiso 1 1 calc R . . . .
C16 C 0.79288(15) 0.4637(3) 0.29049(16) 0.0212(6) Uani 1 1 d . . . . .
H16 H 0.7867 0.4165 0.2546 0.025 Uiso 1 1 calc R . . . .
C17 C 0.61444(19) 0.5708(5) 0.3733(2) 0.0477(11) Uani 1 1 d . . . . .
H17A H 0.6198 0.5153 0.4073 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.5713 0.5750 0.3607 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.6282 0.6449 0.3882 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.62997(19) 0.3895(4) 0.2692(2) 0.0404(10) Uani 1 1 d . . . . .
H18A H 0.6572 0.3619 0.2363 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.5893 0.4023 0.2507 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.6275 0.3333 0.3030 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.6555(2) 0.6393(4) 0.2385(3) 0.0427(11) Uani 1 1 d . . . . .
H19A H 0.6701 0.7115 0.2555 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.6130 0.6472 0.2242 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.6806 0.6170 0.2027 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.8819(2) 0.8137(4) 0.3890(2) 0.0385(9) Uani 1 1 d . . . . .
H20A H 0.8790 0.8207 0.3429 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.9135 0.8648 0.4055 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.8426 0.8336 0.4073 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.97998(17) 0.6293(3) 0.37549(19) 0.0287(8) Uani 1 1 d . . . . .
H21A H 0.9933 0.5540 0.3888 0.043 Uiso 1 1 calc GR . . . .
H21B H 1.0098 0.6855 0.3902 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.9765 0.6320 0.3292 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.90770(18) 0.6503(3) 0.50110(19) 0.0292(8) Uani 1 1 d . . . . .
H22A H 0.8676 0.6651 0.5190 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.9371 0.7057 0.5175 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.9211 0.5742 0.5130 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.65981(14) 0.2842(3) 0.45836(15) 0.0194(6) Uani 1 1 d . . . . .
C24 C 0.67953(15) 0.3762(3) 0.50513(16) 0.0209(6) Uani 1 1 d . . . . .
C25 C 0.73621(14) 0.4273(3) 0.49876(16) 0.0205(6) Uani 1 1 d . . . . .
C26 C 0.69722(15) 0.1580(3) 0.37276(16) 0.0199(7) Uani 1 1 d . . . . .
H26 H 0.6545 0.1645 0.3559 0.024 Uiso 1 1 calc R . . . .
C27 C 0.74169(15) 0.1688(3) 0.31626(16) 0.0205(6) Uani 1 1 d . . . . .
H27A H 0.7354 0.2425 0.2951 0.025 Uiso 1 1 calc R . . . .
H27B H 0.7843 0.1659 0.3324 0.025 Uiso 1 1 calc R . . . .
C28 C 0.73102(15) 0.0722(3) 0.26755(16) 0.0238(7) Uani 1 1 d . . . . .
H28A H 0.6897 0.0796 0.2485 0.029 Uiso 1 1 calc R . . . .
H28B H 0.7609 0.0792 0.2332 0.029 Uiso 1 1 calc R . . . .
C29 C 0.73757(17) -0.0458(3) 0.29884(18) 0.0281(7) Uani 1 1 d . . . . .
H29A H 0.7805 -0.0574 0.3126 0.034 Uiso 1 1 calc R . . . .
H29B H 0.7271 -0.1048 0.2673 0.034 Uiso 1 1 calc R . . . .
C30 C 0.69557(17) -0.0584(3) 0.35674(18) 0.0290(7) Uani 1 1 d . . . . .
H30A H 0.7045 -0.1310 0.3782 0.035 Uiso 1 1 calc R . . . .
H30B H 0.6525 -0.0599 0.3419 0.035 Uiso 1 1 calc R . . . .
C31 C 0.70478(16) 0.0407(3) 0.40513(17) 0.0240(7) Uani 1 1 d . . . . .
H31A H 0.6747 0.0334 0.4392 0.029 Uiso 1 1 calc R . . . .
H31B H 0.7460 0.0353 0.4247 0.029 Uiso 1 1 calc R . . . .
C32 C 0.54973(14) 0.2593(3) 0.48229(16) 0.0228(7) Uani 1 1 d . . . . .
H32 H 0.5539 0.3311 0.5069 0.027 Uiso 1 1 calc R . . . .
C33 C 0.49801(15) 0.2703(4) 0.43084(17) 0.0291(8) Uani 1 1 d . . . . .
H33A H 0.5064 0.3362 0.4036 0.035 Uiso 1 1 calc R . . . .
H33B H 0.4977 0.2021 0.4038 0.035 Uiso 1 1 calc R . . . .
C34 C 0.43424(15) 0.2849(3) 0.46122(18) 0.0292(8) Uani 1 1 d . . . . .
H34A H 0.4335 0.3558 0.4860 0.035 Uiso 1 1 calc R . . . .
H34B H 0.4025 0.2899 0.4275 0.035 Uiso 1 1 calc R . . . .
C35 C 0.42042(16) 0.1837(3) 0.50513(19) 0.0305(8) Uani 1 1 d . . . . .
H35A H 0.3808 0.1960 0.5256 0.037 Uiso 1 1 calc R . . . .
H35B H 0.4173 0.1139 0.4796 0.037 Uiso 1 1 calc R . . . .
C36 C 0.47098(18) 0.1694(4) 0.5566(2) 0.0390(10) Uani 1 1 d . . . . .
H36A H 0.4625 0.1010 0.5818 0.047 Uiso 1 1 calc R . . . .
H36B H 0.4704 0.2352 0.5855 0.047 Uiso 1 1 calc R . . . .
C37 C 0.53566(18) 0.1590(3) 0.5274(2) 0.0324(9) Uani 1 1 d . . . . .
H37A H 0.5668 0.1568 0.5619 0.039 Uiso 1 1 calc R . . . .
H37B H 0.5382 0.0873 0.5035 0.039 Uiso 1 1 calc R . . . .
C38 C 0.64169(14) 0.4012(3) 0.56017(16) 0.0213(6) Uani 1 1 d . . . . .
C39 C 0.61566(15) 0.4243(3) 0.60923(16) 0.0233(7) Uani 1 1 d . . . . .
C40 C 0.58385(14) 0.4439(3) 0.66830(15) 0.0201(6) Uani 1 1 d . . . . .
C41 C 0.55561(16) 0.3518(3) 0.69951(18) 0.0238(7) Uani 1 1 d . . . . .
H41 H 0.5560 0.2791 0.6807 0.029 Uiso 1 1 calc R . . . .
C42 C 0.52697(16) 0.3677(3) 0.75837(17) 0.0266(7) Uani 1 1 d . . . . .
H42 H 0.5087 0.3055 0.7791 0.032 Uiso 1 1 calc R . . . .
C43 C 0.52553(16) 0.4751(3) 0.78609(16) 0.0287(8) Uani 1 1 d . . . . .
H43 H 0.5061 0.4856 0.8254 0.034 Uiso 1 1 calc R . . . .
C44 C 0.55307(17) 0.5682(3) 0.75559(17) 0.0287(7) Uani 1 1 d . . . . .
H44 H 0.5520 0.6408 0.7745 0.034 Uiso 1 1 calc R . . . .
C45 C 0.58217(16) 0.5527(3) 0.69681(16) 0.0246(7) Uani 1 1 d . . . . .
H45 H 0.6006 0.6151 0.6765 0.030 Uiso 1 1 calc R . . . .
C46 C 0.75310(14) 0.5194(3) 0.54625(16) 0.0214(6) Uani 1 1 d . . . . .
C47 C 0.72784(16) 0.6295(3) 0.54052(17) 0.0239(7) Uani 1 1 d . . . . .
H47 H 0.7004 0.6457 0.5065 0.029 Uiso 1 1 calc R . . . .
C48 C 0.74296(16) 0.7158(3) 0.58478(18) 0.0285(7) Uani 1 1 d . . . . .
H48 H 0.7255 0.7886 0.5801 0.034 Uiso 1 1 calc R . . . .
C49 C 0.78393(17) 0.6940(3) 0.63585(18) 0.0306(8) Uani 1 1 d . . . . .
H49 H 0.7943 0.7519 0.6651 0.037 Uiso 1 1 calc R . . . .
C50 C 0.80943(16) 0.5843(3) 0.64275(16) 0.0274(7) Uani 1 1 d . . . . .
H50 H 0.8367 0.5684 0.6770 0.033 Uiso 1 1 calc R . . . .
C51 C 0.79402(15) 0.4986(3) 0.59835(16) 0.0244(7) Uani 1 1 d . . . . .
H51 H 0.8113 0.4256 0.6034 0.029 Uiso 1 1 calc R . . . .
N1 N 0.70894(12) 0.2542(2) 0.41772(13) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.60751(12) 0.2335(3) 0.44909(14) 0.0239(6) Uani 1 1 d . . . . .
Si1 Si 0.82521(4) 0.12803(8) 0.56612(5) 0.02321(19) Uani 1 1 d . . . . .
Si2 Si 0.95692(4) 0.19689(8) 0.32987(4) 0.02297(18) Uani 1 1 d . . . . .
Si3 Si 0.66088(4) 0.52681(8) 0.30281(4) 0.02229(18) Uani 1 1 d . . . . .
Si4 Si 0.90228(4) 0.66174(8) 0.41119(5) 0.02212(18) Uani 1 1 d . . . . .
U1 U 0.79639(2) 0.35263(2) 0.40753(2) 0.01595(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.413(5) . ?
C1 C5 1.425(5) . ?
C1 Si1 1.881(3) . ?
C1 U1 2.770(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.433(5) . ?
C2 U1 2.766(3) . ?
C3 C4 1.420(5) . ?
C3 Si2 1.869(3) . ?
C3 U1 2.788(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(5) . ?
C4 U1 2.769(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.749(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.870(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.869(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.862(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.868(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.866(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.868(4) . ?
C12 C13 1.417(4) . ?
C12 C16 1.421(4) . ?
C12 Si3 1.879(3) . ?
C12 U1 2.736(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.427(4) . ?
C13 U1 2.743(3) . ?
C14 C15 1.417(5) . ?
C14 Si4 1.872(3) . ?
C14 U1 2.789(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.416(4) . ?
C15 U1 2.775(3) . ?
C16 H16 0.9300 . ?
C16 U1 2.745(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.855(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.858(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.867(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.874(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.878(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.868(4) . ?
C23 C24 1.497(5) . ?
C23 N1 1.407(4) . ?
C23 N2 1.281(4) . ?
C24 C25 1.365(5) . ?
C24 C38 1.442(4) . ?
C25 C46 1.493(5) . ?
C25 U1 2.467(3) . ?
C26 H26 0.9800 . ?
C26 C27 1.530(5) . ?
C26 C31 1.526(5) . ?
C26 N1 1.473(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.523(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.522(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.536(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9800 . ?
C32 C33 1.531(5) . ?
C32 C37 1.526(5) . ?
C32 N2 1.462(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.529(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.518(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.518(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.532(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.199(5) . ?
C39 C40 1.431(4) . ?
C40 C41 1.394(5) . ?
C40 C45 1.396(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(5) . ?
C46 C51 1.400(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(5) . ?
C51 H51 0.9300 . ?
N1 U1 2.214(2) . ?

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
C2 C1 C5 105.9(3) . . ?
C2 C1 Si1 124.1(3) . . ?
C2 C1 U1 75.05(19) . . ?
C5 C1 Si1 127.5(3) . . ?
C5 C1 U1 74.23(19) . . ?
Si1 C1 U1 129.92(15) . . ?
C1 C2 H2 124.6 . . ?
C1 C2 C3 110.8(3) . . ?
C1 C2 U1 75.36(19) . . ?
C3 C2 H2 124.6 . . ?
C3 C2 U1 75.90(18) . . ?
U1 C2 H2 115.9 . . ?
C2 C3 Si2 123.3(3) . . ?
C2 C3 U1 74.18(18) . . ?
C4 C3 C2 105.1(3) . . ?
C4 C3 Si2 129.1(2) . . ?
C4 C3 U1 74.43(18) . . ?
Si2 C3 U1 130.15(15) . . ?
C3 C4 H4 125.3 . . ?
C3 C4 U1 75.95(18) . . ?
C5 C4 C3 109.5(3) . . ?
C5 C4 H4 125.3 . . ?
C5 C4 U1 74.42(19) . . ?
U1 C4 H4 116.3 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 U1 75.84(19) . . ?
C4 C5 C1 108.8(3) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 U1 75.96(19) . . ?
U1 C5 H5 114.7 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 106.1(3) . . ?
C13 C12 Si3 126.3(2) . . ?
C13 C12 U1 75.27(18) . . ?
C16 C12 Si3 126.0(2) . . ?
C16 C12 U1 75.33(19) . . ?
Si3 C12 U1 125.93(15) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 C14 110.5(3) . . ?
C12 C13 U1 74.75(19) . . ?
C14 C13 H13 124.7 . . ?
C14 C13 U1 76.85(18) . . ?
U1 C13 H13 115.5 . . ?
C13 C14 Si4 126.7(3) . . ?
C13 C14 U1 73.26(18) . . ?
C15 C14 C13 105.5(3) . . ?
C15 C14 Si4 125.5(2) . . ?
C15 C14 U1 74.70(18) . . ?
Si4 C14 U1 130.54(15) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 U1 75.79(18) . . ?
C16 C15 C14 109.4(3) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 73.97(19) . . ?
U1 C15 H15 116.8 . . ?
C12 C16 H16 125.7 . . ?
C12 C16 U1 74.62(18) . . ?
C15 C16 C12 108.5(3) . . ?
C15 C16 H16 125.7 . . ?
C15 C16 U1 76.31(19) . . ?
U1 C16 H16 115.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
N1 C23 C24 110.9(3) . . ?
N2 C23 C24 131.5(3) . . ?
N2 C23 N1 117.6(3) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 C38 120.5(3) . . ?
C38 C24 C23 119.8(3) . . ?
C24 C25 C46 117.1(3) . . ?
C24 C25 U1 113.8(2) . . ?
C46 C25 U1 129.2(2) . . ?
C27 C26 H26 108.4 . . ?
C31 C26 H26 108.4 . . ?
C31 C26 C27 110.2(3) . . ?
N1 C26 H26 108.4 . . ?
N1 C26 C27 108.7(3) . . ?
N1 C26 C31 112.6(3) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.0(3) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 111.7(3) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C30 111.8(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.8(3) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C26 C31 C30 111.8(3) . . ?
C26 C31 H31A 109.3 . . ?
C26 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 H32 110.4 . . ?
C37 C32 H32 110.4 . . ?
C37 C32 C33 109.9(3) . . ?
N2 C32 H32 110.4 . . ?
N2 C32 C33 107.6(3) . . ?
N2 C32 C37 108.1(3) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.6(3) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.4(3) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.1(3) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 112.0(3) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C32 C37 C36 111.9(3) . . ?
C32 C37 H37A 109.2 . . ?
C32 C37 H37B 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C24 173.5(4) . . ?
C38 C39 C40 176.2(4) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 C45 118.9(3) . . ?
C45 C40 C39 121.5(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C25 120.8(3) . . ?
C47 C46 C51 117.6(3) . . ?
C51 C46 C25 121.7(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(3) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.6(3) . . ?
C50 C51 H51 119.2 . . ?
C23 N1 C26 116.4(3) . . ?
C23 N1 U1 125.3(2) . . ?
C26 N1 U1 117.82(19) . . ?
C23 N2 C32 125.9(3) . . ?
C6 Si1 C1 106.79(17) . . ?
C7 Si1 C1 105.49(16) . . ?
C7 Si1 C6 108.85(18) . . ?
C8 Si1 C1 118.15(16) . . ?
C8 Si1 C6 108.44(19) . . ?
C8 Si1 C7 108.8(2) . . ?
C9 Si2 C3 109.91(16) . . ?
C10 Si2 C3 112.81(17) . . ?
C10 Si2 C9 111.7(2) . . ?
C10 Si2 C11 107.2(2) . . ?
C11 Si2 C3 106.90(18) . . ?
C11 Si2 C9 108.1(2) . . ?
C17 Si3 C12 109.82(17) . . ?
C17 Si3 C18 109.7(2) . . ?
C17 Si3 C19 109.9(2) . . ?
C18 Si3 C12 112.21(17) . . ?
C18 Si3 C19 108.4(2) . . ?
C19 Si3 C12 106.71(17) . . ?
C14 Si4 C20 106.47(17) . . ?
C14 Si4 C21 109.15(16) . . ?
C20 Si4 C21 107.36(19) . . ?
C22 Si4 C14 115.02(16) . . ?
C22 Si4 C20 108.73(19) . . ?
C22 Si4 C21 109.80(18) . . ?
C1 U1 C3 49.87(9) . . ?
C1 U1 C14 122.45(10) . . ?
C1 U1 C15 126.67(9) . . ?
C2 U1 C1 29.58(10) . . ?
C2 U1 C3 29.91(10) . . ?
C2 U1 C4 48.33(9) . . ?
C2 U1 C14 123.45(9) . . ?
C2 U1 C15 111.01(10) . . ?
C3 U1 C14 94.76(9) . . ?
C4 U1 C1 49.20(9) . . ?
C4 U1 C3 29.62(10) . . ?
C4 U1 C14 77.29(9) . . ?
C4 U1 C15 77.90(10) . . ?
C5 U1 C1 29.93(10) . . ?
C5 U1 C2 48.49(10) . . ?
C5 U1 C3 49.34(10) . . ?
C5 U1 C4 29.62(10) . . ?
C5 U1 C14 92.89(10) . . ?
C5 U1 C15 103.75(10) . . ?
C12 U1 C1 171.78(10) . . ?
C12 U1 C2 154.26(10) . . ?
C12 U1 C3 129.47(9) . . ?
C12 U1 C4 125.21(9) . . ?
C12 U1 C5 142.02(10) . . ?
C12 U1 C13 29.98(9) . . ?
C12 U1 C14 50.04(9) . . ?
C12 U1 C15 49.39(9) . . ?
C12 U1 C16 30.05(9) . . ?
C13 U1 C1 141.91(10) . . ?
C13 U1 C2 153.17(9) . . ?
C13 U1 C3 124.54(9) . . ?
C13 U1 C4 105.48(9) . . ?
C13 U1 C5 113.30(10) . . ?
C13 U1 C14 29.89(9) . . ?
C13 U1 C15 48.45(9) . . ?
C13 U1 C16 48.83(9) . . ?
C15 U1 C3 81.68(9) . . ?
C15 U1 C14 29.51(10) . . ?
C16 U1 C1 150.49(9) . . ?
C16 U1 C2 124.42(10) . . ?
C16 U1 C3 100.64(9) . . ?
C16 U1 C4 105.71(10) . . ?
C16 U1 C5 133.24(10) . . ?
C16 U1 C14 49.36(9) . . ?
C16 U1 C15 29.72(9) . . ?
C25 U1 C1 86.52(10) . . ?
C25 U1 C2 115.06(10) . . ?
C25 U1 C3 132.38(10) . . ?
C25 U1 C4 109.68(10) . . ?
C25 U1 C5 83.62(10) . . ?
C25 U1 C12 90.69(10) . . ?
C25 U1 C13 75.95(10) . . ?
C25 U1 C14 94.55(10) . . ?
C25 U1 C15 122.58(10) . . ?
C25 U1 C16 120.33(10) . . ?
N1 U1 C1 91.54(10) . . ?
N1 U1 C2 94.18(10) . . ?
N1 U1 C3 121.60(10) . . ?
N1 U1 C4 139.86(10) . . ?
N1 U1 C5 117.78(10) . . ?
N1 U1 C12 94.72(10) . . ?
N1 U1 C13 112.65(10) . . ?
N1 U1 C14 142.20(10) . . ?
N1 U1 C15 138.21(10) . . ?
N1 U1 C16 108.50(10) . . ?
N1 U1 C25 69.50(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.771
####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 2172347'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H73 N S Si6 U, C3 H3'
_chemical_formula_sum            'C54 H76 N S Si6 U'
_chemical_formula_weight         1177.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1S1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6893(3)
_cell_length_b                   12.0620(4)
_cell_length_c                   23.1044(3)
_cell_angle_alpha                87.659(2)
_cell_angle_beta                 80.068(2)
_cell_angle_gamma                64.874(3)
_cell_volume                     2903.27(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23475
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0190
_cell_measurement_theta_min      3.8490
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    9.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.746
_diffrn_reflns_theta_min         3.887
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 118.00   0.50    0.06    --   46.95  58.00   5.00  170
  2  ω    148.00 176.00   0.50    0.10    --  104.75 125.00-120.00   56
  3  ω     90.00 141.00   0.50    0.10    --  104.75 125.00-120.00  102
  4  ω    104.00 177.00   0.50    0.10    --  104.75  58.00   5.00  146
  5  ω     92.00 177.00   0.50    0.10    --  104.75  45.00 -60.00  170
  6  ω     49.00 107.00   0.50    0.10    --  104.75 -94.00   0.00  116
  7  ω     47.00  95.00   0.50    0.06    --   46.95-125.00 -90.00   96
  8  ω     22.00  91.00   0.50    0.06    --   46.95-125.00-150.00  138
  9  ω     37.00  62.00   0.50    0.10    --  104.75-125.00 -60.00   50
 10  ω     76.00 115.00   0.50    0.10    --  104.75-125.00 -60.00   78
 11  ω     82.00 108.00   0.50    0.10    --  104.75-125.00-120.00   52
 12  ω     58.00 108.00   0.50    0.10    --  104.75 -94.00-180.00  100
 13  ω     45.00 105.00   0.50    0.10    --  104.75 -94.00 -60.00  120
 14  ω     35.00  63.00   0.50    0.10    --  104.75-125.00   0.00   56
 15  ω     92.00 117.00   0.50    0.10    --  104.75-125.00   0.00   50
 16  ω     60.00 116.00   0.50    0.10    --  104.75-125.00 120.00  112
 17  ω     51.00  95.00   0.50    0.10    --  104.75 -94.00 150.00   88
 18  ω     36.00  73.00   0.50    0.10    --  104.75 -61.00 120.00   74
 19  ω     38.00  66.00   0.50    0.10    --  104.75 -61.00 150.00   56
 20  ω     39.00  72.00   0.50    0.10    --  104.75 -61.00  30.00   66
 21  ω     38.00  72.00   0.50    0.10    --  104.75 -61.00   0.00   68
 22  ω    -27.00   6.00   0.50    0.06    --   46.95 -19.00  60.00   66
 23  ω     40.00  72.00   0.50    0.10    --  104.75 -61.00-150.00   64
 24  ω     34.00  69.00   0.50    0.10    --  104.75 -58.00-135.00   70
 25  ω    -24.00  61.00   0.50    0.06    --   46.95 -58.00-135.00  170
 26  ω    -22.00  22.00   0.50    0.06    --  -46.95  19.00   0.00   88
 27  ω    -31.00  25.00   0.50    0.06    --  -46.95  58.00   5.00  112
 28  ω    -69.00 -44.00   0.50    0.10    -- -102.00  61.00 120.00   50
 29  ω    -63.00 -37.00   0.50    0.10    -- -102.00  61.00  60.00   52
 30  ω    -63.00 -29.00   0.50    0.10    -- -102.00  58.00   5.00   68
 31  ω    -84.00 -34.00   0.50    0.10    -- -102.00  77.00 -30.00  100
 32  ω    -56.00 -31.00   0.50    0.10    -- -102.00  61.00 -60.00   50
 33  ω    -67.00 -31.00   0.50    0.10    -- -102.00 125.00  30.00   72
 34  ω   -111.00 -85.00   0.50    0.10    -- -102.00 125.00  30.00   52
 35  ω   -166.00-105.00   0.50    0.10    -- -102.00 -15.00  90.00  122
 36  ω   -164.00 -99.00   0.50    0.10    -- -102.00 -15.00  60.00  130
 37  ω   -173.00 -89.00   0.50    0.10    -- -102.00 -61.00-150.00  168
 38  ω   -170.00 -92.00   0.50    0.10    -- -102.00 -58.00-135.00  156
 39  ω   -115.00 -56.00   0.50    0.06    --  -46.95 -58.00-135.00  118
 40  ω   -161.00 -71.00   0.50    0.10    -- -102.00-125.00   0.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1105103000
_diffrn_orient_matrix_UB_12      0.0382747000
_diffrn_orient_matrix_UB_13      -0.0194763000
_diffrn_orient_matrix_UB_21      -0.0697617000
_diffrn_orient_matrix_UB_22      0.1131587000
_diffrn_orient_matrix_UB_23      0.0423325000
_diffrn_orient_matrix_UB_31      0.0689371000
_diffrn_orient_matrix_UB_32      -0.0752108000
_diffrn_orient_matrix_UB_33      0.0491632000
_diffrn_oxdiff_digest_frames     
;
019665a3cc283ef828e0a38f0c96b8798f0010404d2
;
_diffrn_oxdiff_digest_hkl        
;
01b72db7eda17920009b450bcf936c4bd4cbae
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10791
_reflns_number_total             11710
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.802
_refine_diff_density_min         -2.549
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11710
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+6.8750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C53 = C53-C52
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30616(2) 0.52459(2) 0.77374(2) 0.02251(8) Uani 1 1 d . . . . .
S1 S 0.39070(15) 0.68203(14) 0.81034(6) 0.0307(3) Uani 1 1 d . . . . .
Si1 Si -0.00982(17) 0.83344(16) 0.74875(7) 0.0324(4) Uani 1 1 d . . . . .
Si2 Si 0.09509(16) 0.81468(15) 0.90368(7) 0.0283(3) Uani 1 1 d . . . . .
Si3 Si 0.03684(16) 0.38403(16) 0.86209(7) 0.0299(3) Uani 1 1 d . . . . .
Si4 Si 0.66428(16) 0.34606(16) 0.65652(7) 0.0310(3) Uani 1 1 d . . . . .
Si5 Si 0.45811(17) 0.15958(15) 0.69320(7) 0.0295(3) Uani 1 1 d . . . . .
Si6 Si 0.51835(16) 0.34271(15) 0.90445(7) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.5610(6) 0.7688(5) 0.7589(2) 0.0343(12) Uani 1 1 d . . . . .
C1 C 0.0578(6) 0.6999(6) 0.7973(3) 0.0282(12) Uani 1 1 d . . . . .
C2 C 0.1038(6) 0.6927(5) 0.8522(2) 0.0253(11) Uani 1 1 d . . . . .
C3 C 0.1233(6) 0.5750(5) 0.8741(3) 0.0269(12) Uani 1 1 d . . . . .
H3 H 0.1550 0.5455 0.9086 0.032 Uiso 1 1 calc R . . . .
C4 C 0.0881(6) 0.5079(5) 0.8366(2) 0.0251(11) Uani 1 1 d . . . . .
C5 C 0.0484(6) 0.5875(6) 0.7894(3) 0.0290(12) Uani 1 1 d . . . . .
H5 H 0.0200 0.5686 0.7576 0.035 Uiso 1 1 calc R . . . .
C6 C -0.0692(8) 0.7818(7) 0.6890(3) 0.0453(18) Uani 1 1 d . . . . .
H6A H 0.0017 0.7178 0.6651 0.068 Uiso 1 1 calc GR . . . .
H6B H -0.1090 0.8498 0.6651 0.068 Uiso 1 1 calc GR . . . .
H6C H -0.1306 0.7515 0.7064 0.068 Uiso 1 1 calc GR . . . .
C7 C -0.1495(7) 0.9575(6) 0.7943(3) 0.0405(16) Uani 1 1 d . . . . .
H7A H -0.2140 0.9289 0.8085 0.061 Uiso 1 1 calc GR . . . .
H7B H -0.1843 1.0277 0.7709 0.061 Uiso 1 1 calc GR . . . .
H7C H -0.1221 0.9798 0.8271 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.1062(8) 0.8965(7) 0.7138(4) 0.0487(18) Uani 1 1 d . . . . .
H8A H 0.1589 0.8964 0.7414 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.0596 0.9789 0.7023 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.1594 0.8466 0.6797 0.073 Uiso 1 1 calc GR . . . .
C9 C -0.0668(7) 0.8670(7) 0.9520(3) 0.0392(15) Uani 1 1 d . . . . .
H9A H -0.1326 0.8980 0.9281 0.059 Uiso 1 1 calc GR . . . .
H9B H -0.0781 0.9305 0.9791 0.059 Uiso 1 1 calc GR . . . .
H9C H -0.0724 0.7991 0.9735 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.2170(7) 0.7480(6) 0.9528(3) 0.0336(13) Uani 1 1 d . . . . .
H10A H 0.2221 0.6692 0.9649 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.1926 0.8013 0.9868 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.2991 0.7392 0.9320 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.1098(8) 0.9521(7) 0.8696(3) 0.0459(17) Uani 1 1 d . . . . .
H11A H 0.1846 0.9262 0.8395 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.1174 1.0010 0.8991 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.0350 0.9996 0.8526 0.069 Uiso 1 1 calc GR . . . .
C12 C -0.0407(8) 0.3496(8) 0.8052(3) 0.0439(17) Uani 1 1 d . . . . .
H12A H -0.1083 0.4241 0.7956 0.066 Uiso 1 1 calc GR . . . .
H12B H -0.0755 0.2930 0.8202 0.066 Uiso 1 1 calc GR . . . .
H12C H 0.0220 0.3142 0.7705 0.066 Uiso 1 1 calc GR . . . .
C13 C -0.0866(7) 0.4500(8) 0.9297(3) 0.0467(17) Uani 1 1 d . . . . .
H13A H -0.0489 0.4708 0.9588 0.070 Uiso 1 1 calc GR . . . .
H13B H -0.1177 0.3908 0.9449 0.070 Uiso 1 1 calc GR . . . .
H13C H -0.1567 0.5223 0.9200 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.1626(7) 0.2410(7) 0.8852(3) 0.0409(16) Uani 1 1 d . . . . .
H14A H 0.2207 0.1951 0.8510 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.1229 0.1925 0.9062 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.2089 0.2615 0.9102 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.5497(5) 0.3435(5) 0.7242(3) 0.0265(12) Uani 1 1 d . . . . .
C16 C 0.4650(5) 0.2829(5) 0.7368(3) 0.0257(11) Uani 1 1 d . . . . .
C17 C 0.4310(6) 0.2877(6) 0.7995(3) 0.0275(12) Uani 1 1 d . . . . .
H17 H 0.3782 0.2540 0.8200 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4882(6) 0.3508(5) 0.8268(3) 0.0251(11) Uani 1 1 d . . . . .
C19 C 0.5614(5) 0.3836(5) 0.7791(3) 0.0270(12) Uani 1 1 d . . . . .
H19 H 0.6105 0.4256 0.7833 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7519(7) 0.4334(7) 0.6764(3) 0.0426(16) Uani 1 1 d . . . . .
H20A H 0.6913 0.5109 0.6947 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.8016 0.4469 0.6415 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.8079 0.3874 0.7031 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.7885(7) 0.1847(7) 0.6389(3) 0.0420(16) Uani 1 1 d . . . . .
H21A H 0.8176 0.1475 0.6743 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.8597 0.1855 0.6114 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.7518 0.1387 0.6221 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.5962(7) 0.4093(7) 0.5884(3) 0.0369(15) Uani 1 1 d . . . . .
H22A H 0.5253 0.3899 0.5866 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.6612 0.3739 0.5544 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.5673 0.4967 0.5892 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.5971(8) 0.0199(7) 0.7093(3) 0.0426(16) Uani 1 1 d . . . . .
H23A H 0.6753 0.0245 0.6914 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.5940 -0.0512 0.6937 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.5939 0.0141 0.7511 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.4721(7) 0.1768(6) 0.6120(3) 0.0361(14) Uani 1 1 d . . . . .
H24A H 0.4015 0.2499 0.6035 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.4708 0.1071 0.5940 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.5513 0.1822 0.5967 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.3106(8) 0.1353(7) 0.7202(3) 0.0450(17) Uani 1 1 d . . . . .
H25A H 0.3109 0.1092 0.7600 0.067 Uiso 1 1 calc GR . . . .
H25B H 0.3090 0.0736 0.6958 0.067 Uiso 1 1 calc GR . . . .
H25C H 0.2360 0.2106 0.7187 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.3765(7) 0.3631(7) 0.9607(3) 0.0398(16) Uani 1 1 d . . . . .
H26A H 0.3138 0.4467 0.9618 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.4020 0.3434 0.9985 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.3401 0.3099 0.9509 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.5813(7) 0.4560(7) 0.9170(3) 0.0384(15) Uani 1 1 d . . . . .
H27A H 0.6533 0.4450 0.8868 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.6079 0.4441 0.9547 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.5153 0.5374 0.9160 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.6449(9) 0.1855(7) 0.9110(4) 0.053(2) Uani 1 1 d . . . . .
H28A H 0.6159 0.1260 0.9016 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.6620 0.1752 0.9505 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.7219 0.1742 0.8843 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.2627(6) 0.5284(5) 0.6712(3) 0.0264(12) Uani 1 1 d . . . . .
C30 C 0.3305(6) 0.5917(6) 0.6662(3) 0.0283(12) Uani 1 1 d . . . . .
C31 C 0.3915(6) 0.6424(5) 0.6900(3) 0.0290(12) Uani 1 1 d . . . . .
C32 C 0.4636(6) 0.7031(6) 0.6926(3) 0.0300(12) Uani 1 1 d . . . . .
C33 C 0.4836(6) 0.7241(6) 0.7520(3) 0.0282(12) Uani 1 1 d . . . . .
C34 C 0.2115(6) 0.4848(5) 0.6287(3) 0.0274(12) Uani 1 1 d . . . . .
C35 C 0.2343(7) 0.5084(7) 0.5681(3) 0.0367(14) Uani 1 1 d . . . . .
H35 H 0.2808 0.5537 0.5554 0.044 Uiso 1 1 calc R . . . .
C36 C 0.1872(8) 0.4642(8) 0.5282(3) 0.0455(17) Uani 1 1 d . . . . .
H36 H 0.2034 0.4787 0.4884 0.055 Uiso 1 1 calc R . . . .
C37 C 0.1168(8) 0.3990(8) 0.5467(4) 0.0474(18) Uani 1 1 d . . . . .
H37 H 0.0843 0.3707 0.5195 0.057 Uiso 1 1 calc R . . . .
C38 C 0.0937(7) 0.3749(7) 0.6057(3) 0.0415(16) Uani 1 1 d . . . . .
H38 H 0.0459 0.3306 0.6181 0.050 Uiso 1 1 calc R . . . .
C39 C 0.1427(6) 0.4177(6) 0.6460(3) 0.0354(14) Uani 1 1 d . . . . .
H39 H 0.1284 0.4004 0.6855 0.042 Uiso 1 1 calc R . . . .
C40 C 0.5135(6) 0.7519(6) 0.6386(3) 0.0300(13) Uani 1 1 d . . . . .
C41 C 0.6352(7) 0.7522(7) 0.6298(3) 0.0367(14) Uani 1 1 d . . . . .
H41 H 0.6872 0.7219 0.6582 0.044 Uiso 1 1 calc R . . . .
C42 C 0.6781(7) 0.7977(7) 0.5783(3) 0.0391(15) Uani 1 1 d . . . . .
H42 H 0.7586 0.7982 0.5725 0.047 Uiso 1 1 calc R . . . .
C43 C 0.6016(8) 0.8421(7) 0.5357(3) 0.0434(17) Uani 1 1 d . . . . .
H43 H 0.6313 0.8716 0.5013 0.052 Uiso 1 1 calc R . . . .
C44 C 0.4814(8) 0.8432(7) 0.5438(3) 0.0410(16) Uani 1 1 d . . . . .
H44 H 0.4300 0.8739 0.5152 0.049 Uiso 1 1 calc R . . . .
C45 C 0.4377(7) 0.7982(7) 0.5949(3) 0.0391(15) Uani 1 1 d . . . . .
H45 H 0.3568 0.7987 0.6002 0.047 Uiso 1 1 calc R . . . .
C46 C 0.5738(7) 0.7984(6) 0.8155(3) 0.0289(13) Uani 1 1 d . . . . .
C47 C 0.4759(7) 0.8926(7) 0.8507(3) 0.0395(15) Uani 1 1 d . . . . .
H47 H 0.3969 0.9335 0.8387 0.047 Uiso 1 1 calc R . . . .
C48 C 0.4941(8) 0.9267(8) 0.9035(3) 0.0471(18) Uani 1 1 d . . . . .
H48 H 0.4273 0.9902 0.9266 0.057 Uiso 1 1 calc R . . . .
C49 C 0.6123(9) 0.8663(8) 0.9224(3) 0.0481(19) Uani 1 1 d . . . . .
H49 H 0.6251 0.8888 0.9579 0.058 Uiso 1 1 calc R . . . .
C50 C 0.7083(9) 0.7735(8) 0.8873(4) 0.0493(19) Uani 1 1 d . . . . .
H50 H 0.7873 0.7324 0.8994 0.059 Uiso 1 1 calc R . . . .
C51 C 0.6910(7) 0.7386(7) 0.8336(3) 0.0401(15) Uani 1 1 d . . . . .
H51 H 0.7580 0.6756 0.8103 0.048 Uiso 1 1 calc R . . . .
C52 C 1.0847(15) -0.0721(14) 0.5327(6) 0.105(4) Uani 1 1 d D U . . .
H52 H 1.1449 -0.1222 0.5550 0.126 Uiso 1 1 calc R . . . .
C53 C 1.0914(13) 0.0351(14) 0.5129(6) 0.108(4) Uani 1 1 d D U . . .
H53 H 1.1530 0.0576 0.5223 0.130 Uiso 1 1 calc R . . . .
C54 C 1.0035(14) 0.1078(15) 0.4785(6) 0.102(4) Uani 1 1 d D U . . .
H54 H 1.0056 0.1798 0.4636 0.123 Uiso 1 1 calc R . . . .


_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 S1 2.7040(15) . ?
U1 C1 2.744(6) . ?
U1 C2 2.782(6) . ?
U1 C3 2.760(6) . ?
U1 C5 2.736(6) . ?
U1 C16 2.781(5) . ?
U1 C17 2.696(6) . ?
U1 C18 2.707(5) . ?
U1 C19 2.759(6) . ?
U1 C29 2.502(6) . ?
U1 C30 2.588(6) . ?
U1 C31 2.660(6) . ?
S1 C33 1.778(6) . ?
Si1 C1 1.885(6) . ?
Si1 C6 1.882(7) . ?
Si1 C7 1.864(7) . ?
Si1 C8 1.876(9) . ?
Si2 C2 1.889(6) . ?
Si2 C9 1.882(7) . ?
Si2 C10 1.865(6) . ?
Si2 C11 1.867(8) . ?
Si3 C4 1.872(6) . ?
Si3 C12 1.870(7) . ?
Si3 C13 1.872(8) . ?
Si3 C14 1.861(7) . ?
Si4 C15 1.885(6) . ?
Si4 C20 1.868(8) . ?
Si4 C21 1.877(8) . ?
Si4 C22 1.874(6) . ?
Si5 C16 1.866(6) . ?
Si5 C23 1.857(7) . ?
Si5 C24 1.867(7) . ?
Si5 C25 1.869(8) . ?
Si6 C18 1.878(6) . ?
Si6 C26 1.854(7) . ?
Si6 C27 1.859(7) . ?
Si6 C28 1.866(7) . ?
N1 C33 1.267(8) . ?
N1 C46 1.418(8) . ?
C1 C2 1.446(8) . ?
C1 C5 1.427(9) . ?
C2 C3 1.426(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.428(8) . ?
C4 C5 1.427(8) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.448(9) . ?
C15 C19 1.424(9) . ?
C16 C17 1.433(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.428(8) . ?
C18 C19 1.425(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.303(9) . ?
C29 C34 1.453(8) . ?
C30 C31 1.311(9) . ?
C31 C32 1.340(9) . ?
C32 C33 1.481(8) . ?
C32 C40 1.489(9) . ?
C34 C35 1.420(9) . ?
C34 C39 1.370(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(9) . ?
C40 C45 1.400(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(10) . ?
C46 C51 1.380(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.399(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.364(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.383(9) . ?
C52 C54 1.34(2) 2_756 ?
C53 H53 0.9300 . ?
C53 C54 1.383(9) . ?
C54 C52 1.34(2) 2_756 ?
C54 H54 0.9300 . ?

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
S1 U1 C1 90.48(14) . . ?
S1 U1 C2 73.29(12) . . ?
S1 U1 C3 91.39(13) . . ?
S1 U1 C5 119.68(13) . . ?
S1 U1 C16 123.88(13) . . ?
S1 U1 C18 85.79(13) . . ?
S1 U1 C19 75.06(14) . . ?
C1 U1 C2 30.33(17) . . ?
C1 U1 C3 49.36(17) . . ?
C1 U1 C16 145.57(18) . . ?
C1 U1 C19 162.60(19) . . ?
C3 U1 C2 29.81(17) . . ?
C3 U1 C16 119.98(18) . . ?
C5 U1 C1 30.18(18) . . ?
C5 U1 C2 49.31(17) . . ?
C5 U1 C3 48.40(17) . . ?
C5 U1 C16 115.68(18) . . ?
C5 U1 C19 157.97(19) . . ?
C16 U1 C2 149.73(17) . . ?
C17 U1 S1 116.39(13) . . ?
C17 U1 C1 135.71(18) . . ?
C17 U1 C2 122.12(17) . . ?
C17 U1 C3 93.04(18) . . ?
C17 U1 C5 109.54(18) . . ?
C17 U1 C16 30.29(18) . . ?
C17 U1 C18 30.66(17) . . ?
C17 U1 C19 48.85(18) . . ?
C18 U1 C1 141.39(17) . . ?
C18 U1 C2 113.59(17) . . ?
C18 U1 C3 92.26(17) . . ?
C18 U1 C5 129.27(18) . . ?
C18 U1 C16 51.05(17) . . ?
C18 U1 C19 30.21(18) . . ?
C19 U1 C2 133.05(17) . . ?
C19 U1 C3 120.11(17) . . ?
C19 U1 C16 49.32(17) . . ?
C29 U1 S1 120.83(14) . . ?
C29 U1 C1 84.09(18) . . ?
C29 U1 C2 114.31(18) . . ?
C29 U1 C3 124.78(18) . . ?
C29 U1 C5 76.38(19) . . ?
C29 U1 C16 80.00(18) . . ?
C29 U1 C17 107.36(18) . . ?
C29 U1 C18 130.09(19) . . ?
C29 U1 C19 111.48(19) . . ?
C29 U1 C30 29.6(2) . . ?
C29 U1 C31 58.48(19) . . ?
C30 U1 S1 92.14(15) . . ?
C30 U1 C1 91.06(18) . . ?
C30 U1 C2 115.90(17) . . ?
C30 U1 C3 140.30(18) . . ?
C30 U1 C5 96.81(18) . . ?
C30 U1 C16 89.93(18) . . ?
C30 U1 C17 120.19(18) . . ?
C30 U1 C18 127.44(18) . . ?
C30 U1 C19 98.95(18) . . ?
C30 U1 C31 28.89(19) . . ?
C31 U1 S1 63.90(13) . . ?
C31 U1 C1 96.84(18) . . ?
C31 U1 C2 109.80(17) . . ?
C31 U1 C3 139.59(18) . . ?
C31 U1 C5 115.15(18) . . ?
C31 U1 C16 100.42(18) . . ?
C31 U1 C17 125.99(19) . . ?
C31 U1 C18 115.48(18) . . ?
C31 U1 C19 85.57(18) . . ?
C33 S1 U1 112.3(2) . . ?
C6 Si1 C1 107.9(3) . . ?
C7 Si1 C1 107.8(3) . . ?
C7 Si1 C6 108.5(3) . . ?
C7 Si1 C8 108.9(4) . . ?
C8 Si1 C1 114.9(3) . . ?
C8 Si1 C6 108.7(4) . . ?
C9 Si2 C2 105.2(3) . . ?
C10 Si2 C2 110.8(3) . . ?
C10 Si2 C9 106.8(3) . . ?
C10 Si2 C11 108.3(3) . . ?
C11 Si2 C2 117.0(3) . . ?
C11 Si2 C9 108.3(4) . . ?
C12 Si3 C4 109.7(3) . . ?
C12 Si3 C13 108.6(4) . . ?
C13 Si3 C4 105.3(3) . . ?
C14 Si3 C4 116.2(3) . . ?
C14 Si3 C12 111.0(4) . . ?
C14 Si3 C13 105.6(4) . . ?
C20 Si4 C15 107.6(3) . . ?
C20 Si4 C21 105.8(4) . . ?
C20 Si4 C22 109.2(3) . . ?
C21 Si4 C15 107.6(3) . . ?
C22 Si4 C15 117.7(3) . . ?
C22 Si4 C21 108.2(3) . . ?
C16 Si5 C24 116.6(3) . . ?
C16 Si5 C25 112.1(3) . . ?
C23 Si5 C16 103.2(3) . . ?
C23 Si5 C24 109.2(3) . . ?
C23 Si5 C25 107.2(4) . . ?
C24 Si5 C25 108.1(3) . . ?
C26 Si6 C18 113.8(3) . . ?
C26 Si6 C27 111.0(3) . . ?
C26 Si6 C28 107.6(4) . . ?
C27 Si6 C18 109.5(3) . . ?
C27 Si6 C28 108.7(4) . . ?
C28 Si6 C18 105.9(3) . . ?
C33 N1 C46 121.9(5) . . ?
Si1 C1 U1 123.1(3) . . ?
C2 C1 U1 76.3(3) . . ?
C2 C1 Si1 130.8(5) . . ?
C5 C1 U1 74.6(4) . . ?
C5 C1 Si1 121.8(4) . . ?
C5 C1 C2 106.5(5) . . ?
Si2 C2 U1 131.9(3) . . ?
C1 C2 U1 73.4(3) . . ?
C1 C2 Si2 132.0(5) . . ?
C3 C2 U1 74.3(4) . . ?
C3 C2 Si2 119.0(4) . . ?
C3 C2 C1 106.3(5) . . ?
U1 C3 H3 115.3 . . ?
C2 C3 U1 75.9(3) . . ?
C2 C3 H3 124.2 . . ?
C2 C3 C4 111.5(5) . . ?
C4 C3 U1 76.2(3) . . ?
C4 C3 H3 124.2 . . ?
Si3 C4 U1 137.5(3) . . ?
C3 C4 U1 74.0(3) . . ?
C3 C4 Si3 123.9(4) . . ?
C5 C4 U1 73.0(3) . . ?
C5 C4 Si3 126.6(4) . . ?
C5 C4 C3 104.2(5) . . ?
U1 C5 H5 115.1 . . ?
C1 C5 U1 75.2(4) . . ?
C1 C5 C4 111.4(5) . . ?
C1 C5 H5 124.3 . . ?
C4 C5 U1 77.1(3) . . ?
C4 C5 H5 124.3 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 130.2(3) . . ?
C16 C15 U1 73.4(3) . . ?
C16 C15 Si4 132.7(5) . . ?
C19 C15 U1 72.7(3) . . ?
C19 C15 Si4 118.5(5) . . ?
C19 C15 C16 107.2(5) . . ?
Si5 C16 U1 137.6(3) . . ?
C15 C16 U1 76.7(3) . . ?
C15 C16 Si5 129.2(5) . . ?
C17 C16 U1 71.5(3) . . ?
C17 C16 Si5 119.2(4) . . ?
C17 C16 C15 105.6(5) . . ?
U1 C17 H17 114.3 . . ?
C16 C17 U1 78.2(3) . . ?
C16 C17 H17 124.2 . . ?
C18 C17 U1 75.1(3) . . ?
C18 C17 C16 111.5(5) . . ?
C18 C17 H17 124.2 . . ?
Si6 C18 U1 130.9(3) . . ?
C17 C18 U1 74.2(3) . . ?
C17 C18 Si6 128.7(4) . . ?
C19 C18 U1 76.9(3) . . ?
C19 C18 Si6 123.0(4) . . ?
C19 C18 C17 104.5(5) . . ?
U1 C19 H19 116.5 . . ?
C15 C19 U1 77.8(3) . . ?
C15 C19 C18 111.1(5) . . ?
C15 C19 H19 124.5 . . ?
C18 C19 U1 72.9(3) . . ?
C18 C19 H19 124.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 U1 78.9(4) . . ?
C30 C29 C34 132.7(6) . . ?
C34 C29 U1 148.1(4) . . ?
C29 C30 U1 71.5(4) . . ?
C29 C30 C31 150.0(6) . . ?
C31 C30 U1 78.6(4) . . ?
C30 C31 U1 72.5(4) . . ?
C30 C31 C32 157.9(6) . . ?
C32 C31 U1 129.3(4) . . ?
C31 C32 C33 116.0(6) . . ?
C31 C32 C40 121.0(6) . . ?
C33 C32 C40 122.9(5) . . ?
N1 C33 S1 124.5(5) . . ?
N1 C33 C32 121.1(6) . . ?
C32 C33 S1 114.3(4) . . ?
C35 C34 C29 120.6(6) . . ?
C39 C34 C29 120.8(6) . . ?
C39 C34 C35 118.5(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(7) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(7) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(7) . . ?
C39 C38 H38 120.4 . . ?
C34 C39 C38 121.3(7) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C32 122.1(6) . . ?
C45 C40 C32 119.4(6) . . ?
C45 C40 C41 118.5(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(7) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(7) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 H45 119.5 . . ?
C44 C45 C40 121.0(7) . . ?
C44 C45 H45 119.5 . . ?
C47 C46 N1 121.7(6) . . ?
C51 C46 N1 118.8(6) . . ?
C51 C46 C47 119.2(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(7) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(8) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.2(7) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.7(8) . . ?
C51 C50 H50 119.2 . . ?
C46 C51 C50 119.6(7) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 H52 118.2 . . ?
C54 C52 H52 118.2 2_756 . ?
C54 C52 C53 123.7(13) 2_756 . ?
C52 C53 H53 121.1 . . ?
C54 C53 C52 117.9(14) . . ?
C54 C53 H53 121.1 . . ?
C52 C54 C53 118.4(14) 2_756 . ?
C52 C54 H54 120.8 2_756 . ?
C53 C54 H54 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 S1 C33 N1 -160.5(5) . . . . ?
U1 S1 C33 C32 19.7(5) . . . . ?
U1 C1 C2 Si2 131.9(5) . . . . ?
U1 C1 C2 C3 -67.5(4) . . . . ?
U1 C1 C5 C4 69.4(5) . . . . ?
U1 C2 C3 C4 -68.7(4) . . . . ?
U1 C3 C4 Si3 136.9(4) . . . . ?
U1 C3 C4 C5 -67.2(4) . . . . ?
U1 C4 C5 C1 -68.2(5) . . . . ?
U1 C15 C16 Si5 141.9(5) . . . . ?
U1 C15 C16 C17 -66.2(4) . . . . ?
U1 C15 C19 C18 66.0(4) . . . . ?
U1 C16 C17 C18 -68.6(4) . . . . ?
U1 C17 C18 Si6 130.2(5) . . . . ?
U1 C17 C18 C19 -71.6(4) . . . . ?
U1 C18 C19 C15 -69.2(4) . . . . ?
U1 C29 C30 C31 -3.3(12) . . . . ?
U1 C29 C34 C35 -169.2(6) . . . . ?
U1 C29 C34 C39 9.5(11) . . . . ?
U1 C30 C31 C32 173.2(16) . . . . ?
U1 C31 C32 C33 -10.1(8) . . . . ?
U1 C31 C32 C40 173.3(4) . . . . ?
Si1 C1 C2 U1 -122.1(5) . . . . ?
Si1 C1 C2 Si2 9.8(9) . . . . ?
Si1 C1 C2 C3 170.4(5) . . . . ?
Si1 C1 C5 U1 119.7(4) . . . . ?
Si1 C1 C5 C4 -170.9(4) . . . . ?
Si2 C2 C3 U1 -129.5(4) . . . . ?
Si2 C2 C3 C4 161.8(4) . . . . ?
Si3 C4 C5 U1 -137.1(5) . . . . ?
Si3 C4 C5 C1 154.6(5) . . . . ?
Si4 C15 C16 U1 -129.8(5) . . . . ?
Si4 C15 C16 Si5 12.0(9) . . . . ?
Si4 C15 C16 C17 164.0(5) . . . . ?
Si4 C15 C19 U1 126.9(4) . . . . ?
Si4 C15 C19 C18 -167.1(4) . . . . ?
Si5 C16 C17 U1 -134.9(4) . . . . ?
Si5 C16 C17 C18 156.5(4) . . . . ?
Si6 C18 C19 U1 -130.6(4) . . . . ?
Si6 C18 C19 C15 160.2(4) . . . . ?
N1 C46 C47 C48 -174.5(7) . . . . ?
N1 C46 C51 C50 174.9(6) . . . . ?
C1 C2 C3 U1 66.9(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C2 C1 C5 U1 -70.2(4) . . . . ?
C2 C1 C5 C4 -0.8(7) . . . . ?
C2 C3 C4 U1 68.5(4) . . . . ?
C2 C3 C4 Si3 -154.5(5) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 U1 67.9(4) . . . . ?
C3 C4 C5 C1 -0.3(7) . . . . ?
C5 C1 C2 U1 69.1(4) . . . . ?
C5 C1 C2 Si2 -159.0(5) . . . . ?
C5 C1 C2 C3 1.5(7) . . . . ?
C6 Si1 C1 U1 86.1(4) . . . . ?
C6 Si1 C1 C2 -173.1(6) . . . . ?
C6 Si1 C1 C5 -5.7(6) . . . . ?
C7 Si1 C1 U1 -157.0(4) . . . . ?
C7 Si1 C1 C2 -56.1(7) . . . . ?
C7 Si1 C1 C5 111.2(6) . . . . ?
C8 Si1 C1 U1 -35.3(5) . . . . ?
C8 Si1 C1 C2 65.6(7) . . . . ?
C8 Si1 C1 C5 -127.1(6) . . . . ?
C9 Si2 C2 U1 -169.0(3) . . . . ?
C9 Si2 C2 C1 84.2(6) . . . . ?
C9 Si2 C2 C3 -74.4(5) . . . . ?
C10 Si2 C2 U1 -54.0(4) . . . . ?
C10 Si2 C2 C1 -160.8(6) . . . . ?
C10 Si2 C2 C3 40.6(6) . . . . ?
C11 Si2 C2 U1 70.8(5) . . . . ?
C11 Si2 C2 C1 -36.0(7) . . . . ?
C11 Si2 C2 C3 165.4(5) . . . . ?
C12 Si3 C4 U1 -90.9(5) . . . . ?
C12 Si3 C4 C3 165.2(5) . . . . ?
C12 Si3 C4 C5 14.9(7) . . . . ?
C13 Si3 C4 U1 152.5(4) . . . . ?
C13 Si3 C4 C3 48.6(6) . . . . ?
C13 Si3 C4 C5 -101.8(6) . . . . ?
C14 Si3 C4 U1 36.0(5) . . . . ?
C14 Si3 C4 C3 -67.9(6) . . . . ?
C14 Si3 C4 C5 141.8(5) . . . . ?
C15 C16 C17 U1 69.8(4) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C15 C19 U1 -65.7(4) . . . . ?
C16 C15 C19 C18 0.3(7) . . . . ?
C16 C17 C18 U1 70.5(4) . . . . ?
C16 C17 C18 Si6 -159.3(5) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C17 C18 C19 U1 69.6(4) . . . . ?
C17 C18 C19 C15 0.5(7) . . . . ?
C19 C15 C16 U1 65.3(4) . . . . ?
C19 C15 C16 Si5 -152.8(5) . . . . ?
C19 C15 C16 C17 -0.9(6) . . . . ?
C20 Si4 C15 U1 79.8(4) . . . . ?
C20 Si4 C15 C16 -174.6(6) . . . . ?
C20 Si4 C15 C19 -11.1(6) . . . . ?
C21 Si4 C15 U1 -166.6(4) . . . . ?
C21 Si4 C15 C16 -61.0(6) . . . . ?
C21 Si4 C15 C19 102.6(5) . . . . ?
C22 Si4 C15 U1 -44.0(5) . . . . ?
C22 Si4 C15 C16 61.6(7) . . . . ?
C22 Si4 C15 C19 -134.9(5) . . . . ?
C23 Si5 C16 U1 -166.3(4) . . . . ?
C23 Si5 C16 C15 76.7(6) . . . . ?
C23 Si5 C16 C17 -72.0(5) . . . . ?
C24 Si5 C16 U1 74.0(5) . . . . ?
C24 Si5 C16 C15 -42.9(6) . . . . ?
C24 Si5 C16 C17 168.4(5) . . . . ?
C25 Si5 C16 U1 -51.3(5) . . . . ?
C25 Si5 C16 C15 -168.2(5) . . . . ?
C25 Si5 C16 C17 43.0(6) . . . . ?
C26 Si6 C18 U1 53.7(5) . . . . ?
C26 Si6 C18 C17 -49.8(7) . . . . ?
C26 Si6 C18 C19 155.6(5) . . . . ?
C27 Si6 C18 U1 -71.2(4) . . . . ?
C27 Si6 C18 C17 -174.7(6) . . . . ?
C27 Si6 C18 C19 30.7(6) . . . . ?
C28 Si6 C18 U1 171.7(4) . . . . ?
C28 Si6 C18 C17 68.2(7) . . . . ?
C28 Si6 C18 C19 -86.4(6) . . . . ?
C29 C30 C31 U1 3.2(11) . . . . ?
C29 C30 C31 C32 176.3(13) . . . . ?
C29 C34 C35 C36 178.7(6) . . . . ?
C29 C34 C39 C38 -179.7(6) . . . . ?
C30 C29 C34 C35 0.8(11) . . . . ?
C30 C29 C34 C39 179.5(7) . . . . ?
C30 C31 C32 C33 178.3(14) . . . . ?
C30 C31 C32 C40 2(2) . . . . ?
C31 C32 C33 S1 -7.7(7) . . . . ?
C31 C32 C33 N1 172.4(6) . . . . ?
C31 C32 C40 C41 -143.5(7) . . . . ?
C31 C32 C40 C45 35.9(9) . . . . ?
C32 C40 C41 C42 179.4(6) . . . . ?
C32 C40 C45 C44 -179.3(7) . . . . ?
C33 N1 C46 C47 -67.5(9) . . . . ?
C33 N1 C46 C51 118.3(7) . . . . ?
C33 C32 C40 C41 40.1(10) . . . . ?
C33 C32 C40 C45 -140.5(7) . . . . ?
C34 C29 C30 U1 -174.6(7) . . . . ?
C34 C29 C30 C31 -177.9(10) . . . . ?
C34 C35 C36 C37 1.0(11) . . . . ?
C35 C34 C39 C38 -1.1(10) . . . . ?
C35 C36 C37 C38 -1.1(12) . . . . ?
C36 C37 C38 C39 0.1(12) . . . . ?
C37 C38 C39 C34 1.0(11) . . . . ?
C39 C34 C35 C36 0.0(10) . . . . ?
C40 C32 C33 S1 168.8(5) . . . . ?
C40 C32 C33 N1 -11.0(10) . . . . ?
C40 C41 C42 C43 -0.3(11) . . . . ?
C41 C40 C45 C44 0.1(11) . . . . ?
C41 C42 C43 C44 0.6(11) . . . . ?
C42 C43 C44 C45 -0.6(11) . . . . ?
C43 C44 C45 C40 0.2(11) . . . . ?
C45 C40 C41 C42 -0.1(10) . . . . ?
C46 N1 C33 S1 -4.8(9) . . . . ?
C46 N1 C33 C32 175.0(6) . . . . ?
C46 C47 C48 C49 0.0(12) . . . . ?
C47 C46 C51 C50 0.5(10) . . . . ?
C47 C48 C49 C50 0.1(12) . . . . ?
C48 C49 C50 C51 0.2(12) . . . . ?
C49 C50 C51 C46 -0.5(12) . . . . ?
C51 C46 C47 C48 -0.3(11) . . . . ?
C52 C53 C54 C52 1(2) . . . 2_756 ?
C54 C52 C53 C54 -1(3) 2_756 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# 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_compound15
_database_code_depnum_ccdc_archive 'CCDC 2172349'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H84 O2 Si6 U, C6 H6'
_chemical_formula_sum            'C66 H90 O2 Si6 U'
_chemical_formula_weight         1321.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5700(5)
_cell_length_b                   12.2058(5)
_cell_length_c                   23.5380(6)
_cell_angle_alpha                90.262(3)
_cell_angle_beta                 102.482(3)
_cell_angle_gamma                90.682(3)
_cell_volume                     3245.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15357
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0210
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   0.365
_shelx_estimated_absorpt_T_min   0.365
_exptl_absorpt_coefficient_mu    8.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.726
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  29.00   0.50    0.64    --  -46.70  19.00   0.00   88
  2  ω    -24.00  16.00   0.50    0.64    --  -46.70  19.00-120.00   80
  3  ω    -37.00  25.00   0.50    0.64    --  -46.70  37.00  30.00  124
  4  ω    -54.00 -29.00   0.50    1.00    -- -102.00  84.00  83.00   50
  5  ω    -71.00 -36.00   0.50    1.00    -- -102.00 125.00  30.00   70
  6  ω    -73.00  26.00   0.50    0.64    --  -46.70  84.00  83.00  198
  7  ω    -12.00  53.00   0.50    0.64    --   46.70 -84.00 -36.00  130
  8  ω     32.00 107.00   0.50    1.00    --  104.75 -94.00  60.00  150
  9  ω     84.00 117.00   0.50    1.00    --  104.75-125.00 150.00   66
 10  ω     50.00 117.00   0.50    1.00    --  104.75-125.00  60.00  134
 11  ω     80.00 117.00   0.50    1.00    --  104.75-125.00 -30.00   74
 12  ω     53.00 121.00   0.50    1.00    --  104.75-134.00   3.15  136
 13  ω     46.00 105.00   0.50    1.00    --  104.75 -94.00 150.00  118
 14  ω     91.00 177.00   0.50    1.00    --  104.75  15.00  30.00  172
 15  ω    130.00 177.00   0.50    1.00    --  104.75  61.00-150.00   94
 16  ω     96.00 135.00   0.50    1.00    --  104.75  45.00-150.00   78
 17  ω     91.00 126.00   0.50    1.00    --  104.75  61.00-150.00   70
 18  ω     77.00 131.00   0.50    1.00    --  104.75 125.00 -90.00  108
 19  ω     81.00 177.00   0.50    1.00    --  104.75  84.00  83.00  192
 20  ω     33.00  71.00   0.50    1.00    --  104.75 -61.00-150.00   76
 21  ω     39.00  69.00   0.50    1.00    --  104.75 -61.00-180.00   60
 22  ω     33.00  73.00   0.50    1.00    --  104.75 -61.00-120.00   80
 23  ω     36.00  61.00   0.50    1.00    --  104.75 -84.00 -36.00   50
 24  ω    -22.00  24.00   0.50    0.64    --   46.70 -19.00  30.00   92
 25  ω   -105.00 -80.00   0.50    0.64    --  -46.70-125.00-180.00   50
 26  ω   -133.00 -86.00   0.50    1.00    -- -102.00-125.00-120.00   94
 27  ω   -134.00 -94.00   0.50    1.00    -- -102.00 -84.00 -36.00   80
 28  ω   -124.00 -99.00   0.50    1.00    -- -102.00 -45.00   0.00   50
 29  ω   -105.00 -72.00   0.50    0.64    --  -46.70-125.00 -60.00   66
 30  ω   -117.00 -71.00   0.50    0.64    --  -46.70-125.00 120.00   92
 31  ω   -174.00-132.00   0.50    1.00    -- -102.00 -45.00   0.00   84
 32  ω   -174.00 -82.00   0.50    1.00    -- -102.00 -94.00  60.00  184
 33  ω   -173.00-136.00   0.50    1.00    -- -102.00-125.00-120.00   74
 34  ω   -173.00-116.00   0.50    1.00    -- -102.00 -61.00 120.00  114
 35  ω    -68.00 -30.00   0.50    1.00    -- -102.00  61.00 150.00   76
 36  ω    -68.00 -42.00   0.50    1.00    -- -102.00  61.00  90.00   52
 37  ω   -108.00 -82.00   0.50    1.00    -- -102.00  84.00  83.00   52
 38  ω   -104.00 -32.00   0.50    1.00    -- -102.00 125.00-120.00  144
 39  ω    -69.00 -43.00   0.50    1.00    -- -102.00  61.00-120.00   52
 40  ω    -68.00 -30.00   0.50    1.00    -- -102.00  61.00-180.00   76
 41  ω    -99.00 -50.00   0.50    1.00    -- -102.00  77.00-180.00   98
 42  ω   -114.00 -42.00   0.50    1.00    -- -102.00 125.00-150.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1008507000
_diffrn_orient_matrix_UB_12      -0.0120837000
_diffrn_orient_matrix_UB_13      0.0541962000
_diffrn_orient_matrix_UB_21      -0.0732105000
_diffrn_orient_matrix_UB_22      -0.0878206000
_diffrn_orient_matrix_UB_23      0.0239229000
_diffrn_orient_matrix_UB_31      0.0554459000
_diffrn_orient_matrix_UB_32      -0.0898233000
_diffrn_orient_matrix_UB_33      -0.0313908000
_diffrn_oxdiff_digest_frames     
;
0153a38fe326066dce3863553c5ec7d0b304072cfb1
;
_diffrn_oxdiff_digest_hkl        
;
015978413dd32880f8e37466bcabc2e6b50319
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11630
_reflns_number_total             13023
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.460
_refine_diff_density_min         -3.995
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         13023
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+33.4302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58), C59(H59),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30658(2) 0.41434(2) 0.75948(2) 0.02738(10) Uani 1 1 d . . . . .
Si1 Si 0.5279(2) 0.24078(19) 0.90243(10) 0.0308(5) Uani 1 1 d . . . . .
Si2 Si 0.4948(2) 0.11945(19) 0.74267(10) 0.0323(5) Uani 1 1 d . . . . .
Si3 Si 0.0389(2) 0.19954(19) 0.79168(11) 0.0337(5) Uani 1 1 d . . . . .
Si4 Si 0.3640(2) 0.3762(2) 0.57584(10) 0.0369(5) Uani 1 1 d . . . . .
Si5 Si 0.0477(2) 0.2915(2) 0.59544(11) 0.0365(5) Uani 1 1 d . . . . .
Si6 Si 0.1800(2) 0.7171(2) 0.67609(10) 0.0339(5) Uani 1 1 d . . . . .
O1 O 0.2111(5) 0.4953(5) 0.8132(2) 0.0303(12) Uani 1 1 d . . . . .
O2 O 0.4792(5) 0.4854(4) 0.7779(2) 0.0263(11) Uani 1 1 d . U . . .
C1 C 0.4031(7) 0.2407(6) 0.8367(3) 0.0281(16) Uani 1 1 d . . . . .
C2 C 0.3909(7) 0.1983(7) 0.7774(4) 0.0306(17) Uani 1 1 d . . . . .
C3 C 0.2652(7) 0.1883(6) 0.7541(4) 0.0302(17) Uani 1 1 d . . . . .
H3 H 0.2318 0.1609 0.7172 0.036 Uiso 1 1 calc R . . . .
C4 C 0.1993(8) 0.2255(7) 0.7943(4) 0.0327(18) Uani 1 1 d . . . . .
C5 C 0.2853(7) 0.2570(7) 0.8445(4) 0.0308(17) Uani 1 1 d . . . . .
H5 H 0.2673 0.2849 0.8783 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6783(8) 0.2108(7) 0.8905(4) 0.0358(19) Uani 1 1 d . . . . .
H6A H 0.6781 0.1392 0.8733 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.7344 0.2131 0.9270 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.7000 0.2645 0.8649 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.4925(9) 0.1300(9) 0.9502(4) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.4194 0.1459 0.9613 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.5549 0.1255 0.9844 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.4850 0.0614 0.9295 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.5341(9) 0.3712(9) 0.9455(4) 0.044(2) Uani 1 1 d . . . . .
H8A H 0.5132 0.4315 0.9195 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.6128 0.3825 0.9683 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.4795 0.3662 0.9709 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.6348(9) 0.1947(9) 0.7386(4) 0.044(2) Uani 1 1 d . . . . .
H9A H 0.6173 0.2699 0.7290 0.066 Uiso 1 1 calc GR . . . .
H9B H 0.6694 0.1617 0.7093 0.066 Uiso 1 1 calc GR . . . .
H9C H 0.6894 0.1911 0.7756 0.066 Uiso 1 1 calc GR . . . .
C10 C 0.5333(10) -0.0106(8) 0.7829(5) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.5778 0.0056 0.8214 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.5799 -0.0548 0.7627 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.4620 -0.0498 0.7852 0.071 Uiso 1 1 calc GR . . . .
C11 C 0.4123(9) 0.0821(9) 0.6679(4) 0.044(2) Uani 1 1 d . . . . .
H11A H 0.3476 0.0337 0.6704 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.4646 0.0462 0.6474 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.3823 0.1473 0.6475 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.0212(9) 0.1616(9) 0.8654(5) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.0518 0.0895 0.8746 0.065 Uiso 1 1 calc GR . . . .
H12B H -0.0612 0.1623 0.8666 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.0638 0.2132 0.8934 0.065 Uiso 1 1 calc GR . . . .
C13 C -0.0120(9) 0.0787(8) 0.7419(5) 0.045(2) Uani 1 1 d . . . . .
H13A H -0.0090 0.0979 0.7027 0.067 Uiso 1 1 calc GR . . . .
H13B H -0.0917 0.0590 0.7436 0.067 Uiso 1 1 calc GR . . . .
H13C H 0.0389 0.0178 0.7540 0.067 Uiso 1 1 calc GR . . . .
C14 C -0.0581(8) 0.3215(7) 0.7688(4) 0.038(2) Uani 1 1 d . . . . .
H14A H -0.0540 0.3697 0.8016 0.057 Uiso 1 1 calc GR . . . .
H14B H -0.1384 0.2971 0.7548 0.057 Uiso 1 1 calc GR . . . .
H14C H -0.0313 0.3600 0.7385 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.2778(8) 0.4143(7) 0.6320(3) 0.0325(18) Uani 1 1 d . . . . .
C16 C 0.1578(8) 0.3887(8) 0.6398(4) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.1234(7) 0.4811(7) 0.6682(4) 0.0313(17) Uani 1 1 d . . . . .
H17 H 0.0521 0.4857 0.6803 0.038 Uiso 1 1 calc R . . . .
C18 C 0.2118(8) 0.5671(7) 0.6764(4) 0.0342(19) Uani 1 1 d . . . . .
C19 C 0.3042(8) 0.5210(7) 0.6553(4) 0.0332(18) Uani 1 1 d . . . . .
H19 H 0.3760 0.5569 0.6565 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3416(11) 0.4914(10) 0.5228(5) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.2584 0.5016 0.5080 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.3789 0.4745 0.4911 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.3761 0.5574 0.5419 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.3234(9) 0.2494(9) 0.5306(4) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.3354 0.1863 0.5553 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.3723 0.2445 0.5026 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.2418 0.2523 0.5108 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.5238(9) 0.3676(10) 0.6096(5) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.5458 0.4260 0.6374 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.5690 0.3739 0.5800 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.5395 0.2985 0.6288 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.0957(9) 0.1459(8) 0.5951(4) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.1781 0.1439 0.5939 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.0499 0.1087 0.5615 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.0839 0.1103 0.6297 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.0179(10) 0.3444(10) 0.5188(5) 0.053(3) Uani 1 1 d . . . . .
H24A H -0.0291 0.4093 0.5163 0.079 Uiso 1 1 calc GR . . . .
H24B H -0.0241 0.2894 0.4927 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.0916 0.3616 0.5082 0.079 Uiso 1 1 calc GR . . . .
C25 C -0.0991(8) 0.2950(8) 0.6164(5) 0.043(2) Uani 1 1 d . . . . .
H25A H -0.0932 0.2598 0.6533 0.064 Uiso 1 1 calc GR . . . .
H25B H -0.1571 0.2573 0.5874 0.064 Uiso 1 1 calc GR . . . .
H25C H -0.1222 0.3697 0.6193 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.2456(10) 0.7749(8) 0.6161(4) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.3304 0.7739 0.6276 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.2200 0.8490 0.6086 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.2200 0.7315 0.5815 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.0142(8) 0.7383(9) 0.6561(5) 0.044(2) Uani 1 1 d . . . . .
H27A H -0.0194 0.6966 0.6217 0.066 Uiso 1 1 calc GR . . . .
H27B H -0.0016 0.8147 0.6490 0.066 Uiso 1 1 calc GR . . . .
H27C H -0.0205 0.7145 0.6876 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.2399(9) 0.8028(8) 0.7421(4) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.1972 0.7862 0.7718 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.2310 0.8789 0.7323 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.3222 0.7873 0.7562 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.1606(8) 0.5622(6) 0.8502(4) 0.0299(17) Uani 1 1 d . . . . .
C30 C 0.0474(8) 0.6078(7) 0.8144(4) 0.0323(18) Uani 1 1 d . . . . .
H30A H 0.0654 0.6525 0.7839 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.0092 0.6513 0.8388 0.048 Uiso 1 1 calc GR . . . .
H30C H -0.0042 0.5484 0.7976 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.1422(7) 0.4936(7) 0.9022(4) 0.0299(17) Uani 1 1 d . . . . .
C32 C 0.0313(8) 0.4593(8) 0.9103(4) 0.038(2) Uani 1 1 d . . . . .
H32 H -0.0365 0.4789 0.8834 0.045 Uiso 1 1 calc R . . . .
C33 C 0.0206(9) 0.3966(8) 0.9579(4) 0.040(2) Uani 1 1 d . . . . .
H33 H -0.0540 0.3745 0.9625 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1203(9) 0.3668(8) 0.9986(4) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.1129 0.3236 1.0301 0.047 Uiso 1 1 calc R . . . .
C35 C 0.2314(8) 0.4017(8) 0.9921(4) 0.0354(19) Uani 1 1 d . . . . .
H35 H 0.2986 0.3835 1.0198 0.043 Uiso 1 1 calc R . . . .
C36 C 0.2417(8) 0.4637(7) 0.9442(3) 0.0295(17) Uani 1 1 d . . . . .
H36 H 0.3165 0.4859 0.9400 0.035 Uiso 1 1 calc R . . . .
C37 C 0.2470(7) 0.6558(7) 0.8728(3) 0.0271(16) Uani 1 1 d . . . . .
C38 C 0.3553(8) 0.6536(7) 0.8607(4) 0.0316(18) Uani 1 1 d . . . . .
C39 C 0.4545(7) 0.6496(7) 0.8471(4) 0.0305(17) Uani 1 1 d . . . . .
C40 C 0.5589(8) 0.6474(7) 0.8321(4) 0.0304(17) Uani 1 1 d . . . . .
C41 C 0.2144(7) 0.7512(7) 0.9050(3) 0.0286(16) Uani 1 1 d . . . . .
C42 C 0.1320(8) 0.7431(7) 0.9405(4) 0.0348(19) Uani 1 1 d . . . . .
H42 H 0.0988 0.6751 0.9459 0.042 Uiso 1 1 calc R . . . .
C43 C 0.0993(8) 0.8346(8) 0.9677(4) 0.0351(19) Uani 1 1 d . . . . .
H43 H 0.0455 0.8274 0.9917 0.042 Uiso 1 1 calc R . . . .
C44 C 0.1459(8) 0.9366(8) 0.9596(4) 0.0362(19) Uani 1 1 d . . . . .
H44 H 0.1226 0.9981 0.9775 0.043 Uiso 1 1 calc R . . . .
C45 C 0.2273(8) 0.9470(8) 0.9247(4) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.2587 1.0156 0.9192 0.048 Uiso 1 1 calc R . . . .
C46 C 0.2626(8) 0.8545(7) 0.8977(4) 0.0340(18) Uani 1 1 d . . . . .
H46 H 0.3183 0.8618 0.8748 0.041 Uiso 1 1 calc R . . . .
C47 C 0.6490(8) 0.7330(6) 0.8560(4) 0.0297(17) Uani 1 1 d . . . . .
C48 C 0.6301(7) 0.8023(7) 0.9005(4) 0.0321(18) Uani 1 1 d . . . . .
H48 H 0.5632 0.7920 0.9158 0.038 Uiso 1 1 calc R . . . .
C49 C 0.7093(8) 0.8860(7) 0.9220(4) 0.0346(18) Uani 1 1 d . . . . .
H49 H 0.6953 0.9301 0.9520 0.041 Uiso 1 1 calc R . . . .
C50 C 0.8081(8) 0.9051(7) 0.9000(4) 0.0367(19) Uani 1 1 d . . . . .
H50 H 0.8598 0.9626 0.9142 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8297(8) 0.8370(8) 0.8559(4) 0.0352(19) Uani 1 1 d . . . . .
H51 H 0.8970 0.8483 0.8410 0.042 Uiso 1 1 calc R . . . .
C52 C 0.7515(7) 0.7525(7) 0.8342(4) 0.0314(17) Uani 1 1 d . . . . .
H52 H 0.7668 0.7079 0.8046 0.038 Uiso 1 1 calc R . . . .
C53 C 0.5835(8) 0.5511(7) 0.7936(4) 0.0334(18) Uani 1 1 d . . . . .
C54 C 0.6811(8) 0.4808(7) 0.8299(4) 0.0348(18) Uani 1 1 d . . . . .
H54A H 0.6575 0.4575 0.8647 0.052 Uiso 1 1 calc GR . . . .
H54B H 0.7531 0.5231 0.8402 0.052 Uiso 1 1 calc GR . . . .
H54C H 0.6937 0.4177 0.8076 0.052 Uiso 1 1 calc GR . . . .
C55 C 0.6147(8) 0.5948(8) 0.7380(4) 0.0350(19) Uani 1 1 d . . . . .
C56 C 0.5583(8) 0.6858(8) 0.7103(4) 0.0360(19) Uani 1 1 d . . . . .
H56 H 0.4993 0.7193 0.7251 0.043 Uiso 1 1 calc R . . . .
C57 C 0.5885(9) 0.7274(9) 0.6608(4) 0.045(2) Uani 1 1 d . . . . .
H57 H 0.5489 0.7878 0.6424 0.054 Uiso 1 1 calc R . . . .
C58 C 0.6765(10) 0.6801(9) 0.6385(4) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.6969 0.7089 0.6054 0.058 Uiso 1 1 calc R . . . .
C59 C 0.7347(10) 0.5899(9) 0.6652(5) 0.050(3) Uani 1 1 d . . . . .
H59 H 0.7943 0.5580 0.6501 0.060 Uiso 1 1 calc R . . . .
C60 C 0.7043(9) 0.5468(8) 0.7145(4) 0.040(2) Uani 1 1 d . . . . .
H60 H 0.7435 0.4857 0.7322 0.048 Uiso 1 1 calc R . . . .
C61 C 0.3190(11) -0.0033(11) 0.3956(6) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.3537 0.0067 0.3639 0.073 Uiso 1 1 calc R . . . .
C62 C 0.3745(12) -0.0685(11) 0.4414(6) 0.064(3) Uani 1 1 d . . . . .
H62 H 0.4456 -0.1020 0.4401 0.077 Uiso 1 1 calc R . . . .
C63 C 0.3245(12) -0.0830(10) 0.4879(6) 0.061(3) Uani 1 1 d . . . . .
H63 H 0.3615 -0.1264 0.5187 0.073 Uiso 1 1 calc R . . . .
C64 C 0.2183(12) -0.0334(10) 0.4894(6) 0.059(3) Uani 1 1 d . . . . .
H64 H 0.1837 -0.0438 0.5212 0.071 Uiso 1 1 calc R . . . .
C65 C 0.1638(10) 0.0315(9) 0.4439(5) 0.051(3) Uani 1 1 d . . . . .
H65 H 0.0928 0.0655 0.4450 0.062 Uiso 1 1 calc R . . . .
C66 C 0.2151(11) 0.0460(10) 0.3965(5) 0.055(3) Uani 1 1 d . . . . .
H66 H 0.1785 0.0891 0.3654 0.066 Uiso 1 1 calc R . . . .


_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 O1 2.102(5) . ?
U1 O2 2.124(5) . ?
U1 C1 2.873(7) . ?
U1 C2 2.824(9) . ?
U1 C3 2.792(8) . ?
U1 C4 2.813(9) . ?
U1 C5 2.826(9) . ?
U1 C15 2.947(7) . ?
U1 C16 2.981(8) . ?
U1 C17 2.803(8) . ?
U1 C18 2.767(9) . ?
U1 C19 2.776(8) . ?
Si1 C1 1.875(8) . ?
Si1 C6 1.863(9) . ?
Si1 C7 1.860(10) . ?
Si1 C8 1.875(10) . ?
Si2 C2 1.868(9) . ?
Si2 C9 1.873(10) . ?
Si2 C10 1.861(11) . ?
Si2 C11 1.863(10) . ?
Si3 C4 1.866(9) . ?
Si3 C12 1.852(10) . ?
Si3 C13 1.887(10) . ?
Si3 C14 1.885(10) . ?
Si4 C15 1.880(9) . ?
Si4 C20 1.869(11) . ?
Si4 C21 1.871(10) . ?
Si4 C22 1.853(11) . ?
Si5 C16 1.870(9) . ?
Si5 C23 1.870(10) . ?
Si5 C24 1.881(11) . ?
Si5 C25 1.868(10) . ?
Si6 C18 1.871(10) . ?
Si6 C26 1.879(10) . ?
Si6 C27 1.895(10) . ?
Si6 C28 1.869(10) . ?
O1 C29 1.411(10) . ?
O2 C53 1.420(10) . ?
C1 C2 1.462(11) . ?
C1 C5 1.430(12) . ?
C2 C3 1.442(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(13) . ?
C4 C5 1.419(11) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.469(13) . ?
C15 C19 1.414(12) . ?
C16 C17 1.414(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.440(11) . ?
C18 C19 1.395(14) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.510(12) . ?
C29 C31 1.536(11) . ?
C29 C37 1.524(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.397(12) . ?
C31 C36 1.400(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.344(12) . ?
C37 C41 1.484(12) . ?
C38 C39 1.257(12) . ?
C39 C40 1.331(12) . ?
C40 C47 1.487(11) . ?
C40 C53 1.547(12) . ?
C41 C42 1.401(12) . ?
C41 C46 1.398(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.401(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.398(12) . ?
C47 C52 1.408(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.535(12) . ?
C53 C55 1.527(12) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.388(13) . ?
C55 C60 1.409(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.384(13) . ?
C57 H57 0.9300 . ?
C57 C58 1.374(16) . ?
C58 H58 0.9300 . ?
C58 C59 1.378(17) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(14) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.388(18) . ?
C61 C66 1.354(17) . ?
C62 H62 0.9300 . ?
C62 C63 1.356(18) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(19) . ?
C64 H64 0.9300 . ?
C64 C65 1.379(17) . ?
C65 H65 0.9300 . ?
C65 C66 1.384(17) . ?
C66 H66 0.9300 . ?

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
O1 U1 O2 106.4(2) . . ?
O1 U1 C1 99.0(2) . . ?
O1 U1 C2 124.3(2) . . ?
O1 U1 C3 112.8(2) . . ?
O1 U1 C4 83.6(2) . . ?
O1 U1 C5 76.1(2) . . ?
O1 U1 C15 130.7(2) . . ?
O1 U1 C16 110.0(3) . . ?
O1 U1 C17 84.8(2) . . ?
O1 U1 C18 85.6(3) . . ?
O1 U1 C19 113.6(2) . . ?
O2 U1 C1 86.9(2) . . ?
O2 U1 C2 93.6(2) . . ?
O2 U1 C3 123.0(2) . . ?
O2 U1 C4 135.9(2) . . ?
O2 U1 C5 110.4(2) . . ?
O2 U1 C15 95.7(2) . . ?
O2 U1 C16 123.7(2) . . ?
O2 U1 C17 123.9(2) . . ?
O2 U1 C18 94.9(2) . . ?
O2 U1 C19 79.7(2) . . ?
C1 U1 C15 126.2(2) . . ?
C1 U1 C16 126.4(3) . . ?
C2 U1 C1 29.7(2) . . ?
C2 U1 C5 48.3(3) . . ?
C2 U1 C15 96.7(2) . . ?
C2 U1 C16 99.4(3) . . ?
C3 U1 C1 48.2(2) . . ?
C3 U1 C2 29.7(2) . . ?
C3 U1 C4 29.2(3) . . ?
C3 U1 C5 47.1(3) . . ?
C3 U1 C15 88.8(3) . . ?
C3 U1 C16 78.8(3) . . ?
C3 U1 C17 99.8(2) . . ?
C4 U1 C1 49.0(2) . . ?
C4 U1 C2 49.5(3) . . ?
C4 U1 C5 29.1(2) . . ?
C4 U1 C15 110.0(2) . . ?
C4 U1 C16 89.9(2) . . ?
C5 U1 C1 29.1(2) . . ?
C5 U1 C15 135.8(2) . . ?
C5 U1 C16 119.0(2) . . ?
C15 U1 C16 28.7(3) . . ?
C17 U1 C1 146.8(2) . . ?
C17 U1 C2 125.3(2) . . ?
C17 U1 C4 99.3(2) . . ?
C17 U1 C5 125.6(2) . . ?
C17 U1 C15 47.0(3) . . ?
C17 U1 C16 28.1(3) . . ?
C18 U1 C1 174.4(2) . . ?
C18 U1 C2 144.8(3) . . ?
C18 U1 C3 127.0(2) . . ?
C18 U1 C4 129.0(2) . . ?
C18 U1 C5 152.0(3) . . ?
C18 U1 C15 48.4(3) . . ?
C18 U1 C16 48.4(3) . . ?
C18 U1 C17 29.9(2) . . ?
C18 U1 C19 29.2(3) . . ?
C19 U1 C1 147.1(3) . . ?
C19 U1 C2 120.9(2) . . ?
C19 U1 C3 117.2(2) . . ?
C19 U1 C4 136.2(2) . . ?
C19 U1 C5 164.1(2) . . ?
C19 U1 C15 28.4(2) . . ?
C19 U1 C16 46.8(2) . . ?
C19 U1 C17 47.0(3) . . ?
C1 Si1 C8 111.7(4) . . ?
C6 Si1 C1 117.1(4) . . ?
C6 Si1 C8 109.2(4) . . ?
C7 Si1 C1 106.1(4) . . ?
C7 Si1 C6 106.0(5) . . ?
C7 Si1 C8 106.0(5) . . ?
C2 Si2 C9 114.7(4) . . ?
C10 Si2 C2 109.3(5) . . ?
C10 Si2 C9 108.9(5) . . ?
C10 Si2 C11 107.2(5) . . ?
C11 Si2 C2 106.8(4) . . ?
C11 Si2 C9 109.7(5) . . ?
C4 Si3 C13 108.5(4) . . ?
C4 Si3 C14 114.2(4) . . ?
C12 Si3 C4 108.7(4) . . ?
C12 Si3 C13 107.6(5) . . ?
C12 Si3 C14 106.8(4) . . ?
C14 Si3 C13 110.8(5) . . ?
C20 Si4 C15 105.2(5) . . ?
C20 Si4 C21 105.1(5) . . ?
C21 Si4 C15 120.0(4) . . ?
C22 Si4 C15 110.4(4) . . ?
C22 Si4 C20 108.7(5) . . ?
C22 Si4 C21 106.9(5) . . ?
C16 Si5 C24 106.2(5) . . ?
C23 Si5 C16 115.5(4) . . ?
C23 Si5 C24 108.8(5) . . ?
C25 Si5 C16 112.4(4) . . ?
C25 Si5 C23 108.7(5) . . ?
C25 Si5 C24 104.7(5) . . ?
C18 Si6 C26 105.0(5) . . ?
C18 Si6 C27 109.6(4) . . ?
C26 Si6 C27 108.0(5) . . ?
C28 Si6 C18 120.0(4) . . ?
C28 Si6 C26 106.3(4) . . ?
C28 Si6 C27 107.2(5) . . ?
C29 O1 U1 171.2(5) . . ?
C53 O2 U1 168.7(5) . . ?
Si1 C1 U1 131.0(4) . . ?
C2 C1 U1 73.3(4) . . ?
C2 C1 Si1 133.0(6) . . ?
C5 C1 U1 73.7(5) . . ?
C5 C1 Si1 118.7(6) . . ?
C5 C1 C2 106.0(7) . . ?
Si2 C2 U1 131.1(4) . . ?
C1 C2 U1 77.0(5) . . ?
C1 C2 Si2 131.3(6) . . ?
C3 C2 U1 73.9(5) . . ?
C3 C2 Si2 119.2(6) . . ?
C3 C2 C1 105.7(7) . . ?
U1 C3 H3 114.9 . . ?
C2 C3 U1 76.4(5) . . ?
C2 C3 H3 124.2 . . ?
C4 C3 U1 76.2(5) . . ?
C4 C3 C2 111.5(7) . . ?
C4 C3 H3 124.2 . . ?
Si3 C4 U1 128.1(4) . . ?
C3 C4 U1 74.6(5) . . ?
C3 C4 Si3 127.1(6) . . ?
C3 C4 C5 105.0(8) . . ?
C5 C4 U1 75.9(5) . . ?
C5 C4 Si3 125.6(7) . . ?
U1 C5 H5 115.3 . . ?
C1 C5 U1 77.3(5) . . ?
C1 C5 H5 124.1 . . ?
C4 C5 U1 74.9(5) . . ?
C4 C5 C1 111.7(8) . . ?
C4 C5 H5 124.1 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 139.0(4) . . ?
C16 C15 U1 76.9(4) . . ?
C16 C15 Si4 134.1(6) . . ?
C19 C15 U1 69.1(4) . . ?
C19 C15 Si4 113.6(6) . . ?
C19 C15 C16 105.5(8) . . ?
Si5 C16 U1 140.4(4) . . ?
C15 C16 U1 74.4(4) . . ?
C15 C16 Si5 127.2(7) . . ?
C17 C16 U1 69.0(4) . . ?
C17 C16 Si5 122.3(7) . . ?
C17 C16 C15 105.6(7) . . ?
U1 C17 H17 111.2 . . ?
C16 C17 U1 82.9(5) . . ?
C16 C17 H17 124.0 . . ?
C16 C17 C18 111.9(8) . . ?
C18 C17 U1 73.6(5) . . ?
C18 C17 H17 124.0 . . ?
Si6 C18 U1 136.0(4) . . ?
C17 C18 U1 76.4(5) . . ?
C17 C18 Si6 124.9(7) . . ?
C19 C18 U1 75.8(5) . . ?
C19 C18 Si6 124.5(6) . . ?
C19 C18 C17 103.5(8) . . ?
U1 C19 H19 110.7 . . ?
C15 C19 U1 82.5(5) . . ?
C15 C19 H19 123.3 . . ?
C18 C19 U1 75.1(5) . . ?
C18 C19 C15 113.4(8) . . ?
C18 C19 H19 123.3 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 107.5(7) . . ?
O1 C29 C31 108.7(7) . . ?
O1 C29 C37 108.4(7) . . ?
C30 C29 C31 113.6(7) . . ?
C30 C29 C37 109.7(7) . . ?
C37 C29 C31 108.8(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 123.9(8) . . ?
C32 C31 C36 117.5(8) . . ?
C36 C31 C29 118.6(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(9) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(9) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(9) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(8) . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C29 118.4(7) . . ?
C38 C37 C41 118.9(7) . . ?
C41 C37 C29 122.6(7) . . ?
C39 C38 C37 177.4(9) . . ?
C38 C39 C40 178.7(10) . . ?
C39 C40 C47 118.8(8) . . ?
C39 C40 C53 118.1(8) . . ?
C47 C40 C53 123.0(8) . . ?
C42 C41 C37 122.3(8) . . ?
C46 C41 C37 119.4(8) . . ?
C46 C41 C42 118.2(8) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(9) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(9) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(9) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.4(9) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C40 119.4(8) . . ?
C48 C47 C52 117.1(8) . . ?
C52 C47 C40 123.3(8) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.1(8) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(8) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(8) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(8) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.1(8) . . ?
C51 C52 H52 119.4 . . ?
O2 C53 C40 108.6(7) . . ?
O2 C53 C54 108.1(7) . . ?
O2 C53 C55 108.4(7) . . ?
C54 C53 C40 108.3(7) . . ?
C55 C53 C40 110.1(7) . . ?
C55 C53 C54 113.3(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 120.8(8) . . ?
C56 C55 C60 117.9(8) . . ?
C60 C55 C53 121.3(9) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(9) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(10) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(10) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(10) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.6(10) . . ?
C59 C60 H60 119.7 . . ?
C62 C61 H61 119.4 . . ?
C66 C61 H61 119.4 . . ?
C66 C61 C62 121.1(12) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.7(12) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(12) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0(12) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(11) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 119.4(12) . . ?
C61 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.379
####################################################################### 
# 
# 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_compound12
_database_code_depnum_ccdc_archive 'CCDC 2172348'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 O2 Si4 U'
_chemical_formula_sum            'C54 H68 O2 Si4 U'
_chemical_formula_weight         1099.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8507(2)
_cell_length_b                   12.1083(2)
_cell_length_c                   19.7897(3)
_cell_angle_alpha                76.927(2)
_cell_angle_beta                 89.400(2)
_cell_angle_gamma                68.021(2)
_cell_volume                     2556.37(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19874
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.6020
_cell_measurement_theta_min      4.0000
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    10.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30586
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.663
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -23.00   0.50    0.19    --  -47.70 104.00-112.00   86
  2  ω      2.00  61.00   0.50    0.19    --   47.70-104.00 146.00  118
  3  ω   -174.00-142.00   0.50    0.50    -- -102.00-104.00 146.00   64
  4  ω   -132.00 -84.00   0.50    0.50    -- -102.00-104.00 146.00   96
  5  ω   -109.00 -84.00   0.50    0.50    -- -102.00 104.00-112.00   50
  6  ω     34.00 107.00   0.50    0.50    --  104.75-104.00 146.00  146
  7  ω    -60.00  26.00   0.50    0.19    --  -47.70  37.00-150.00  172
  8  ω   -118.00 -33.00   0.50    0.19    --  -47.70 -57.00-120.00  170
  9  ω   -116.00 -71.00   0.50    0.19    --  -47.70-125.00-180.00   90
 10  ω   -119.00 -93.00   0.50    0.19    --  -47.70-125.00 -60.00   52
 11  ω     15.00  85.00   0.50    0.19    --   47.70-125.00  30.00  140
 12  ω     -1.00  28.00   0.50    0.19    --   47.70 -37.00   0.00   58
 13  ω     31.00  56.00   0.50    0.19    --   47.70 -37.00   0.00   50
 14  ω   -117.00 -86.00   0.50    0.50    -- -102.00 125.00 -60.00   62
 15  ω   -116.00 -86.00   0.50    0.50    -- -102.00 -61.00-150.00   60
 16  ω   -140.00 -90.00   0.50    0.50    -- -102.00 -45.00 120.00  100
 17  ω   -163.00 -99.00   0.50    0.50    -- -102.00 -45.00-180.00  128
 18  ω   -168.00-143.00   0.50    0.50    -- -102.00 -45.00 120.00   50
 19  ω   -165.00-136.00   0.50    0.50    -- -102.00 -61.00-150.00   58
 20  ω   -117.00 -29.00   0.50    0.50    -- -102.00  61.00 -30.00  176
 21  ω    -65.00 -29.00   0.50    0.50    -- -102.00  15.00 120.00   72
 22  ω   -112.00 -30.00   0.50    0.50    -- -102.00  61.00  90.00  164
 23  ω     79.00 115.00   0.50    0.50    --  104.75-125.00   0.00   72
 24  ω     94.00 175.00   0.50    0.50    --  104.75  45.00   0.00  162
 25  ω     56.00  82.00   0.50    0.50    --  104.75 -94.00  60.00   52
 26  ω     33.00  69.00   0.50    0.50    --  104.75-125.00   0.00   72
 27  ω     34.00 116.00   0.50    0.50    --  104.75 -45.00 -60.00  164
 28  ω     32.00  95.00   0.50    0.50    --  104.75 -94.00 -90.00  126
 29  ω     54.00 103.00   0.50    0.50    --  104.75 -94.00-180.00   98
 30  ω     84.00 170.00   0.50    0.50    --  104.75  77.00-150.00  172
 31  ω     79.00 111.00   0.50    0.50    --  104.75-125.00 150.00   64
 32  ω     38.00  63.00   0.50    0.50    --  104.75-125.00 150.00   50
 33  ω     32.00 101.00   0.50    0.50    --  104.75 -61.00 120.00  138
 34  ω     98.00 134.00   0.50    0.50    --  104.75 104.00-112.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0296939000
_diffrn_orient_matrix_UB_12      0.0157444000
_diffrn_orient_matrix_UB_13      0.0740557000
_diffrn_orient_matrix_UB_21      0.0158247000
_diffrn_orient_matrix_UB_22      -0.1356356000
_diffrn_orient_matrix_UB_23      0.0231997000
_diffrn_orient_matrix_UB_31      0.1365769000
_diffrn_orient_matrix_UB_32      -0.0364304000
_diffrn_orient_matrix_UB_33      0.0201948000
_diffrn_oxdiff_digest_frames     
;
01669fbc010726c7e427c1e94009ba197603404f579
;
_diffrn_oxdiff_digest_hkl        
;
014daf3b8cafbe8600d55a44ba91b2a98ac86f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9639
_reflns_number_total             10212
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.915
_refine_diff_density_min         -4.600
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         10212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+6.8691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C30(H30), C31(H31),
 C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C35(H35A,H35B,H35C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9797(6) 0.3487(6) 0.3466(4) 0.0211(13) Uani 1 1 d . . . . .
C2 C 0.9287(6) 0.4788(6) 0.3316(4) 0.0217(13) Uani 1 1 d . . . . .
H2 H 0.9374 0.5309 0.2912 0.026 Uiso 1 1 calc R . . . .
C3 C 0.8613(6) 0.5176(6) 0.3888(4) 0.0215(12) Uani 1 1 d . . . . .
C4 C 0.8737(7) 0.4084(7) 0.4387(4) 0.0247(14) Uani 1 1 d . . . . .
H4 H 0.8413 0.4050 0.4818 0.030 Uiso 1 1 calc R . . . .
C5 C 0.9417(6) 0.3068(6) 0.4132(4) 0.0246(13) Uani 1 1 d . . . . .
H5 H 0.9594 0.2253 0.4358 0.029 Uiso 1 1 calc R . . . .
C6 C 1.0922(7) 0.0913(7) 0.3197(4) 0.0307(15) Uani 1 1 d . . . . .
H6A H 1.0959 0.0586 0.3689 0.046 Uiso 1 1 calc GR . . . .
H6B H 1.1593 0.0373 0.3005 0.046 Uiso 1 1 calc GR . . . .
H6C H 1.0167 0.0988 0.2982 0.046 Uiso 1 1 calc GR . . . .
C7 C 1.0931(8) 0.3150(8) 0.2084(4) 0.0347(16) Uani 1 1 d . . . . .
H7A H 1.0193 0.3194 0.1862 0.052 Uiso 1 1 calc GR . . . .
H7B H 1.1623 0.2650 0.1886 0.052 Uiso 1 1 calc GR . . . .
H7C H 1.0931 0.3960 0.2015 0.052 Uiso 1 1 calc GR . . . .
C8 C 1.2516(7) 0.2289(8) 0.3441(5) 0.0343(17) Uani 1 1 d . . . . .
H8A H 1.2569 0.3079 0.3365 0.052 Uiso 1 1 calc GR . . . .
H8B H 1.3173 0.1760 0.3234 0.052 Uiso 1 1 calc GR . . . .
H8C H 1.2572 0.1940 0.3931 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.6616(6) 0.7765(6) 0.3294(4) 0.0262(14) Uani 1 1 d . . . . .
H9A H 0.6966 0.7776 0.2854 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.6272 0.8584 0.3359 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.5987 0.7443 0.3300 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.8983(7) 0.7488(7) 0.4006(5) 0.0330(16) Uani 1 1 d . . . . .
H10A H 0.9582 0.7039 0.4394 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.8579 0.8321 0.4041 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.9378 0.7473 0.3580 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.7216(7) 0.6636(7) 0.4883(4) 0.0296(15) Uani 1 1 d . . . . .
H11A H 0.6715 0.6164 0.4916 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.6735 0.7441 0.4942 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.7879 0.6238 0.5240 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.4778(6) 0.4950(6) 0.3448(4) 0.0204(13) Uani 1 1 d . . . . .
C13 C 0.5192(6) 0.3658(6) 0.3578(4) 0.0199(12) Uani 1 1 d . . . . .
H13 H 0.4972 0.3238 0.3298 0.024 Uiso 1 1 calc R . . . .
C14 C 0.5991(6) 0.3087(6) 0.4199(4) 0.0224(13) Uani 1 1 d . . . . .
C15 C 0.6039(6) 0.4073(6) 0.4467(3) 0.0206(12) Uani 1 1 d . . . . .
H15 H 0.6473 0.3986 0.4877 0.025 Uiso 1 1 calc R . . . .
C16 C 0.5321(6) 0.5197(6) 0.4010(4) 0.0251(14) Uani 1 1 d . . . . .
H16 H 0.5218 0.5971 0.4064 0.030 Uiso 1 1 calc R . . . .
C17 C 0.2129(7) 0.6391(9) 0.3523(4) 0.0389(19) Uani 1 1 d . . . . .
H17A H 0.1991 0.5649 0.3700 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.1390 0.7021 0.3281 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.2371 0.6647 0.3903 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.3520(7) 0.7617(6) 0.2561(4) 0.0280(14) Uani 1 1 d . . . . .
H18A H 0.3884 0.7820 0.2922 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.2728 0.8245 0.2404 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.4028 0.7558 0.2179 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.2897(7) 0.5527(7) 0.2207(4) 0.0314(15) Uani 1 1 d . . . . .
H19A H 0.3303 0.5702 0.1799 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.2029 0.5924 0.2100 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.3117 0.4657 0.2362 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.8283(7) 0.0587(7) 0.4644(4) 0.0303(15) Uani 1 1 d . . . . .
H20A H 0.8478 0.0616 0.4170 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.8514 -0.0251 0.4897 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.8720 0.0967 0.4855 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.5779(7) 0.0642(7) 0.4270(4) 0.0287(15) Uani 1 1 d . . . . .
H21A H 0.4921 0.1003 0.4323 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.6088 -0.0214 0.4501 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.5909 0.0734 0.3784 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.6266(6) 0.1346(7) 0.5603(4) 0.0264(14) Uani 1 1 d . . . . .
H22A H 0.6661 0.1779 0.5798 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.6568 0.0503 0.5858 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.5401 0.1713 0.5631 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.6446(6) 0.6517(6) 0.1747(3) 0.0234(13) Uani 1 1 d . . . . .
H23 H 0.5979 0.7326 0.1832 0.028 Uiso 1 1 calc R . . . .
C24 C 0.5597(6) 0.6169(6) 0.1329(3) 0.0215(13) Uani 1 1 d . . . . .
C25 C 0.5702(6) 0.4997(7) 0.1511(3) 0.0245(13) Uani 1 1 d . . . . .
C26 C 0.5857(6) 0.3882(6) 0.1722(4) 0.0241(13) Uani 1 1 d . . . . .
C27 C 0.6050(6) 0.2712(6) 0.1974(3) 0.0193(12) Uani 1 1 d . . . . .
C28 C 0.7153(6) 0.1945(6) 0.2508(3) 0.0225(13) Uani 1 1 d . . . . .
H28 H 0.6919 0.1400 0.2877 0.027 Uiso 1 1 calc R . . . .
C29 C 0.7520(6) 0.6591(6) 0.1348(3) 0.0221(13) Uani 1 1 d . . . . .
C30 C 0.7819(7) 0.7624(7) 0.1226(4) 0.0288(15) Uani 1 1 d . . . . .
H30 H 0.7324 0.8311 0.1374 0.035 Uiso 1 1 calc R . . . .
C31 C 0.8839(7) 0.7644(7) 0.0887(4) 0.0298(15) Uani 1 1 d . . . . .
H31 H 0.9009 0.8351 0.0802 0.036 Uiso 1 1 calc R . . . .
C32 C 0.9612(6) 0.6627(7) 0.0674(4) 0.0270(14) Uani 1 1 d . . . . .
C33 C 0.9303(7) 0.5609(7) 0.0782(4) 0.0321(16) Uani 1 1 d . . . . .
H33 H 0.9803 0.4926 0.0631 0.038 Uiso 1 1 calc R . . . .
C34 C 0.8277(7) 0.5582(7) 0.1106(4) 0.0294(15) Uani 1 1 d . . . . .
H34 H 0.8085 0.4890 0.1164 0.035 Uiso 1 1 calc R . . . .
C35 C 1.0793(8) 0.6615(9) 0.0347(5) 0.0366(18) Uani 1 1 d . . . . .
H35A H 1.0746 0.7442 0.0185 0.055 Uiso 1 1 calc GR . . . .
H35B H 1.0898 0.6235 -0.0038 0.055 Uiso 1 1 calc GR . . . .
H35C H 1.1474 0.6161 0.0688 0.055 Uiso 1 1 calc GR . . . .
C36 C 0.4752(6) 0.7069(6) 0.0753(3) 0.0211(12) Uani 1 1 d . . . . .
C37 C 0.4628(6) 0.8314(7) 0.0578(4) 0.0248(13) Uani 1 1 d . . . . .
H37 H 0.5092 0.8572 0.0835 0.030 Uiso 1 1 calc R . . . .
C38 C 0.3814(7) 0.9155(7) 0.0024(4) 0.0283(14) Uani 1 1 d . . . . .
H38 H 0.3734 0.9971 -0.0084 0.034 Uiso 1 1 calc R . . . .
C39 C 0.3117(6) 0.8771(7) -0.0368(4) 0.0264(14) Uani 1 1 d . . . . .
H39 H 0.2583 0.9325 -0.0742 0.032 Uiso 1 1 calc R . . . .
C40 C 0.3234(7) 0.7545(7) -0.0192(4) 0.0263(14) Uani 1 1 d . . . . .
H40 H 0.2769 0.7287 -0.0448 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4025(7) 0.6723(7) 0.0353(4) 0.0253(14) Uani 1 1 d . . . . .
H41 H 0.4083 0.5914 0.0462 0.030 Uiso 1 1 calc R . . . .
C42 C 0.5266(7) 0.2129(6) 0.1729(4) 0.0243(14) Uani 1 1 d . . . . .
C43 C 0.4370(7) 0.2805(6) 0.1172(4) 0.0257(14) Uani 1 1 d . . . . .
H43 H 0.4279 0.3605 0.0959 0.031 Uiso 1 1 calc R . . . .
C44 C 0.3629(7) 0.2309(8) 0.0938(4) 0.0303(16) Uani 1 1 d . . . . .
H44 H 0.3058 0.2758 0.0559 0.036 Uiso 1 1 calc R . . . .
C45 C 0.3735(7) 0.1125(7) 0.1270(4) 0.0311(16) Uani 1 1 d . . . . .
H45 H 0.3221 0.0792 0.1120 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4596(7) 0.0446(7) 0.1821(4) 0.0309(15) Uani 1 1 d . . . . .
H46 H 0.4664 -0.0344 0.2039 0.037 Uiso 1 1 calc R . . . .
C47 C 0.5368(7) 0.0941(7) 0.2052(4) 0.0292(16) Uani 1 1 d . . . . .
H47 H 0.5951 0.0477 0.2422 0.035 Uiso 1 1 calc R . . . .
C48 C 0.8193(6) 0.1172(6) 0.2149(3) 0.0218(13) Uani 1 1 d . . . . .
C49 C 0.8781(6) 0.1756(6) 0.1665(3) 0.0245(13) Uani 1 1 d . . . . .
H49 H 0.8516 0.2606 0.1558 0.029 Uiso 1 1 calc R . . . .
C50 C 0.9755(6) 0.1082(7) 0.1342(4) 0.0245(14) Uani 1 1 d . . . . .
H50 H 1.0141 0.1486 0.1025 0.029 Uiso 1 1 calc R . . . .
C51 C 1.0165(7) -0.0196(7) 0.1485(4) 0.0282(15) Uani 1 1 d . . . . .
C52 C 0.9591(7) -0.0774(6) 0.1975(4) 0.0276(14) Uani 1 1 d . . . . .
H52 H 0.9862 -0.1626 0.2086 0.033 Uiso 1 1 calc R . . . .
C53 C 0.8623(7) -0.0108(6) 0.2302(4) 0.0249(13) Uani 1 1 d . . . . .
H53 H 0.8253 -0.0517 0.2628 0.030 Uiso 1 1 calc R . . . .
C54 C 1.1180(7) -0.0905(8) 0.1098(4) 0.0341(16) Uani 1 1 d . . . . .
H54A H 1.0902 -0.0717 0.0616 0.051 Uiso 1 1 calc GR . . . .
H54B H 1.1417 -0.1768 0.1295 0.051 Uiso 1 1 calc GR . . . .
H54C H 1.1869 -0.0681 0.1136 0.051 Uiso 1 1 calc GR . . . .
O1 O 0.6844(4) 0.5658(4) 0.2396(2) 0.0214(9) Uani 1 1 d . . . . .
O2 O 0.7539(5) 0.2695(4) 0.2803(2) 0.0242(10) Uani 1 1 d . . . . .
Si1 Si 1.10157(16) 0.24615(17) 0.30313(10) 0.0244(4) Uani 1 1 d . . . . .
Si2 Si 0.78365(17) 0.67660(17) 0.40142(9) 0.0224(4) Uani 1 1 d . . . . .
Si3 Si 0.33660(16) 0.61068(17) 0.29102(10) 0.0241(4) Uani 1 1 d . . . . .
Si4 Si 0.65985(16) 0.14294(16) 0.46660(9) 0.0220(4) Uani 1 1 d . . . . .
U1 U 0.72651(2) 0.41768(2) 0.32634(2) 0.01766(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.419(9) . ?
C1 C5 1.433(10) . ?
C1 Si1 1.866(7) . ?
C1 U1 2.804(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.443(9) . ?
C2 U1 2.770(7) . ?
C3 C4 1.418(10) . ?
C3 Si2 1.872(7) . ?
C3 U1 2.777(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(10) . ?
C4 U1 2.796(7) . ?
C5 H5 0.9300 . ?
C5 U1 2.783(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.874(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.858(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.881(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.882(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.869(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.860(8) . ?
C12 C13 1.415(9) . ?
C12 C16 1.431(10) . ?
C12 Si3 1.872(7) . ?
C12 U1 2.787(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.426(10) . ?
C13 U1 2.787(6) . ?
C14 C15 1.430(9) . ?
C14 Si4 1.870(7) . ?
C14 U1 2.788(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(9) . ?
C15 U1 2.780(6) . ?
C16 H16 0.9300 . ?
C16 U1 2.764(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.874(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.879(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.867(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.877(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.874(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.880(8) . ?
C23 H23 0.9800 . ?
C23 C24 1.539(9) . ?
C23 C29 1.511(10) . ?
C23 O1 1.413(8) . ?
C24 C25 1.339(10) . ?
C24 C36 1.461(9) . ?
C25 C26 1.262(10) . ?
C26 C27 1.322(10) . ?
C27 C28 1.538(9) . ?
C27 C42 1.501(9) . ?
C28 H28 0.9800 . ?
C28 C48 1.522(10) . ?
C28 O2 1.390(8) . ?
C29 C30 1.394(10) . ?
C29 C34 1.401(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(11) . ?
C32 C33 1.384(11) . ?
C32 C35 1.532(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(11) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.419(9) . ?
C36 C41 1.407(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.367(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.406(10) . ?
C42 C47 1.396(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.376(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(10) . ?
C48 C53 1.398(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.397(11) . ?
C51 C52 1.389(11) . ?
C51 C54 1.510(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(10) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O1 U1 2.090(5) . ?
O2 U1 2.110(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
C2 C1 C5 106.4(6) . . ?
C2 C1 Si1 128.9(5) . . ?
C2 C1 U1 73.9(4) . . ?
C5 C1 Si1 123.3(5) . . ?
C5 C1 U1 74.3(4) . . ?
Si1 C1 U1 127.8(3) . . ?
C1 C2 H2 125.4 . . ?
C1 C2 C3 109.2(6) . . ?
C1 C2 U1 76.6(4) . . ?
C3 C2 H2 125.4 . . ?
C3 C2 U1 75.2(4) . . ?
U1 C2 H2 114.9 . . ?
C2 C3 Si2 128.7(5) . . ?
C2 C3 U1 74.6(4) . . ?
C4 C3 C2 105.9(6) . . ?
C4 C3 Si2 125.2(5) . . ?
C4 C3 U1 76.0(4) . . ?
Si2 C3 U1 118.8(3) . . ?
C3 C4 H4 125.2 . . ?
C3 C4 U1 74.5(4) . . ?
C5 C4 C3 109.6(6) . . ?
C5 C4 H4 125.2 . . ?
C5 C4 U1 75.0(4) . . ?
U1 C4 H4 117.1 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 U1 75.9(4) . . ?
C4 C5 C1 108.8(6) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 U1 76.0(4) . . ?
U1 C5 H5 114.6 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 106.0(6) . . ?
C13 C12 Si3 127.2(5) . . ?
C13 C12 U1 75.3(4) . . ?
C16 C12 Si3 122.5(5) . . ?
C16 C12 U1 74.2(4) . . ?
Si3 C12 U1 134.2(3) . . ?
C12 C13 H13 124.6 . . ?
C12 C13 C14 110.7(6) . . ?
C12 C13 U1 75.3(4) . . ?
C14 C13 H13 124.6 . . ?
C14 C13 U1 75.2(4) . . ?
U1 C13 H13 116.6 . . ?
C13 C14 C15 105.5(6) . . ?
C13 C14 Si4 127.5(5) . . ?
C13 C14 U1 75.1(4) . . ?
C15 C14 Si4 126.0(5) . . ?
C15 C14 U1 74.8(4) . . ?
Si4 C14 U1 124.3(3) . . ?
C14 C15 H15 125.5 . . ?
C14 C15 U1 75.4(4) . . ?
C16 C15 C14 109.1(6) . . ?
C16 C15 H15 125.5 . . ?
C16 C15 U1 74.6(4) . . ?
U1 C15 H15 116.5 . . ?
C12 C16 H16 125.6 . . ?
C12 C16 U1 75.9(4) . . ?
C15 C16 C12 108.7(6) . . ?
C15 C16 H16 125.6 . . ?
C15 C16 U1 75.9(4) . . ?
U1 C16 H16 114.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
C24 C23 H23 108.4 . . ?
C29 C23 H23 108.4 . . ?
C29 C23 C24 111.3(5) . . ?
O1 C23 H23 108.4 . . ?
O1 C23 C24 109.5(5) . . ?
O1 C23 C29 110.9(5) . . ?
C25 C24 C23 116.4(6) . . ?
C25 C24 C36 122.4(6) . . ?
C36 C24 C23 121.2(6) . . ?
C26 C25 C24 175.5(7) . . ?
C25 C26 C27 177.0(8) . . ?
C26 C27 C28 117.4(6) . . ?
C26 C27 C42 121.9(6) . . ?
C42 C27 C28 120.7(6) . . ?
C27 C28 H28 109.0 . . ?
C48 C28 C27 109.2(5) . . ?
C48 C28 H28 109.0 . . ?
O2 C28 C27 110.9(5) . . ?
O2 C28 H28 109.0 . . ?
O2 C28 C48 109.5(5) . . ?
C30 C29 C23 122.4(6) . . ?
C30 C29 C34 117.7(7) . . ?
C34 C29 C23 119.9(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C35 121.0(7) . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 C35 120.9(7) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(7) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.3(7) . . ?
C33 C34 H34 119.8 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C24 121.8(6) . . ?
C41 C36 C24 120.5(6) . . ?
C41 C36 C37 117.7(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(7) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(6) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(7) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 119.1 . . ?
C40 C41 C36 121.7(6) . . ?
C40 C41 H41 119.1 . . ?
C43 C42 C27 119.5(6) . . ?
C47 C42 C27 122.1(7) . . ?
C47 C42 C43 118.4(7) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.3(7) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(7) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(7) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C28 119.0(6) . . ?
C49 C48 C53 118.1(6) . . ?
C53 C48 C28 122.9(6) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(7) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(7) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C54 120.0(7) . . ?
C52 C51 C50 118.1(7) . . ?
C52 C51 C54 121.9(7) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(7) . . ?
C53 C52 H52 119.4 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.9(7) . . ?
C52 C53 H53 119.6 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 O1 U1 167.8(4) . . ?
C28 O2 U1 154.0(4) . . ?
C1 Si1 C6 110.1(3) . . ?
C1 Si1 C8 106.6(3) . . ?
C6 Si1 C8 108.7(4) . . ?
C7 Si1 C1 111.4(3) . . ?
C7 Si1 C6 111.4(4) . . ?
C7 Si1 C8 108.4(4) . . ?
C3 Si2 C9 111.7(3) . . ?
C10 Si2 C3 109.2(3) . . ?
C10 Si2 C9 107.4(3) . . ?
C11 Si2 C3 107.5(3) . . ?
C11 Si2 C9 112.2(3) . . ?
C11 Si2 C10 108.8(4) . . ?
C12 Si3 C17 105.8(3) . . ?
C12 Si3 C18 111.6(3) . . ?
C17 Si3 C18 106.4(4) . . ?
C19 Si3 C12 112.5(3) . . ?
C19 Si3 C17 108.1(4) . . ?
C19 Si3 C18 112.0(4) . . ?
C14 Si4 C20 115.2(3) . . ?
C14 Si4 C21 108.4(3) . . ?
C14 Si4 C22 107.4(3) . . ?
C20 Si4 C22 107.8(3) . . ?
C21 Si4 C20 108.2(3) . . ?
C21 Si4 C22 109.8(3) . . ?
C2 U1 C1 29.50(19) . . ?
C2 U1 C3 30.17(19) . . ?
C2 U1 C4 48.5(2) . . ?
C2 U1 C5 48.6(2) . . ?
C2 U1 C12 143.7(2) . . ?
C2 U1 C13 164.3(2) . . ?
C2 U1 C14 137.4(2) . . ?
C2 U1 C15 116.1(2) . . ?
C3 U1 C1 49.44(19) . . ?
C3 U1 C4 29.5(2) . . ?
C3 U1 C5 48.85(19) . . ?
C3 U1 C12 117.5(2) . . ?
C3 U1 C13 134.6(2) . . ?
C3 U1 C14 113.1(2) . . ?
C3 U1 C15 87.20(19) . . ?
C4 U1 C1 48.5(2) . . ?
C5 U1 C1 29.7(2) . . ?
C5 U1 C4 29.0(2) . . ?
C5 U1 C12 135.8(2) . . ?
C5 U1 C13 122.6(2) . . ?
C5 U1 C14 93.3(2) . . ?
C12 U1 C1 163.5(2) . . ?
C12 U1 C4 115.0(2) . . ?
C12 U1 C13 29.41(19) . . ?
C12 U1 C14 49.57(19) . . ?
C13 U1 C1 149.05(19) . . ?
C13 U1 C4 116.8(2) . . ?
C13 U1 C14 29.6(2) . . ?
C14 U1 C1 121.7(2) . . ?
C14 U1 C4 89.1(2) . . ?
C15 U1 C1 115.7(2) . . ?
C15 U1 C4 70.1(2) . . ?
C15 U1 C5 86.8(2) . . ?
C15 U1 C12 49.01(19) . . ?
C15 U1 C13 48.20(19) . . ?
C15 U1 C14 29.77(19) . . ?
C16 U1 C1 133.9(2) . . ?
C16 U1 C2 118.7(2) . . ?
C16 U1 C3 89.4(2) . . ?
C16 U1 C4 85.6(2) . . ?
C16 U1 C5 110.0(2) . . ?
C16 U1 C12 29.9(2) . . ?
C16 U1 C13 48.3(2) . . ?
C16 U1 C14 49.24(19) . . ?
C16 U1 C15 29.5(2) . . ?
O1 U1 C1 100.65(19) . . ?
O1 U1 C2 78.69(19) . . ?
O1 U1 C3 89.10(19) . . ?
O1 U1 C4 118.6(2) . . ?
O1 U1 C5 127.07(19) . . ?
O1 U1 C12 87.99(19) . . ?
O1 U1 C13 109.72(19) . . ?
O1 U1 C14 137.22(19) . . ?
O1 U1 C15 127.20(19) . . ?
O1 U1 C16 97.91(19) . . ?
O1 U1 O2 102.25(18) . . ?
O2 U1 C1 90.26(19) . . ?
O2 U1 C2 114.0(2) . . ?
O2 U1 C3 139.66(19) . . ?
O2 U1 C4 124.4(2) . . ?
O2 U1 C5 96.3(2) . . ?
O2 U1 C12 101.7(2) . . ?
O2 U1 C13 77.87(19) . . ?
O2 U1 C14 84.31(19) . . ?
O2 U1 C15 113.89(19) . . ?
O2 U1 C16 126.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.812
_oxdiff_exptl_absorpt_empirical_full_min 0.451
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 2172352'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H57 N S Si4 U'
_chemical_formula_sum            'C45 H57 N S Si4 U'
_chemical_formula_weight         994.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1S1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8426(2)
_cell_length_b                   13.5469(2)
_cell_length_c                   14.92600(10)
_cell_angle_alpha                85.2590(10)
_cell_angle_beta                 87.9470(10)
_cell_angle_gamma                74.7230(10)
_cell_volume                     2301.82(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20595
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.7040
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   0.391
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    11.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26302
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.648
_diffrn_reflns_theta_min         2.971
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00   3.00   0.50    0.07    --   47.70 -68.00 -13.00   52
  2  ω     13.00  61.00   0.50    0.07    --   47.70 -68.00 -13.00   96
  3  ω     22.00  92.00   0.50    0.07    --   47.70-125.00   0.00  140
  4  ω     40.00  99.00   0.50    0.30    --  104.75-125.00 -30.00  118
  5  ω     83.00 115.00   0.50    0.30    --  104.75-125.00  30.00   64
  6  ω     76.00 109.00   0.50    0.30    --  104.75 -94.00  90.00   66
  7  ω     56.00 109.00   0.50    0.30    --  104.75 -94.00   0.00  106
  8  ω     36.00 118.00   0.50    0.30    --  104.75 -15.00 150.00  164
  9  ω     88.00 178.00   0.50    0.30    --  104.75  61.00 150.00  180
 10  ω    109.00 167.00   0.50    0.30    --  104.75  68.00 119.00  116
 11  ω     55.00 111.00   0.50    0.07    --   47.70  68.00 119.00  112
 12  ω     37.00 116.00   0.50    0.30    --  104.75 -45.00   0.00  158
 13  ω     35.00  74.00   0.50    0.30    --  104.75-125.00  30.00   78
 14  ω     32.00 122.00   0.50    0.30    --  104.75 -68.00 -13.00  180
 15  ω     51.00  77.00   0.50    0.30    --  104.75 -94.00-180.00   52
 16  ω    -65.00  16.00   0.50    0.07    --  -47.70  68.00 119.00  162
 17  ω    -58.00 -33.00   0.50    0.30    -- -102.00  68.00 119.00   50
 18  ω    -78.00 -29.00   0.50    0.30    -- -102.00 125.00 150.00   98
 19  ω    -94.00 -13.00   0.50    0.07    --  -47.70 125.00 120.00  162
 20  ω   -117.00 -86.00   0.50    0.30    -- -102.00 125.00 150.00   62
 21  ω   -114.00 -82.00   0.50    0.30    -- -102.00  45.00 -30.00   64
 22  ω   -131.00 -97.00   0.50    0.30    -- -102.00 -30.00  60.00   68
 23  ω   -117.00 -92.00   0.50    0.30    -- -102.00 -68.00 -13.00   50
 24  ω   -115.00 -41.00   0.50    0.07    --  -47.70 -68.00 -13.00  148
 25  ω   -106.00 -71.00   0.50    0.07    --  -47.70-125.00 120.00   70
 26  ω   -164.00 -88.00   0.50    0.30    -- -102.00 -77.00 -30.00  152
 27  ω   -174.00-141.00   0.50    0.30    -- -102.00 -30.00  60.00   66
 28  ω   -118.00 -45.00   0.50    0.30    -- -102.00  61.00-120.00  146
 29  ω   -111.00 -31.00   0.50    0.30    -- -102.00 125.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1063598000
_diffrn_orient_matrix_UB_12      -0.0159592000
_diffrn_orient_matrix_UB_13      -0.0476976000
_diffrn_orient_matrix_UB_21      0.0829034000
_diffrn_orient_matrix_UB_22      -0.0686748000
_diffrn_orient_matrix_UB_23      -0.0650994000
_diffrn_orient_matrix_UB_31      0.0018432000
_diffrn_orient_matrix_UB_32      -0.0949043000
_diffrn_orient_matrix_UB_33      0.0649281000
_diffrn_oxdiff_digest_frames     
;
017cc3d03cdaf5c1d07aa620ded92aa975000707c12
;
_diffrn_oxdiff_digest_hkl        
;
01bb1c1527a9db9152e51886efc280c383678e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8803
_reflns_number_total             9180
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.307
_refine_diff_density_min         -2.747
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+4.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1964(4) 0.9186(3) 0.6573(3) 0.0201(8) Uani 1 1 d . . . . .
C2 C 0.2935(3) 0.9058(3) 0.5956(3) 0.0180(7) Uani 1 1 d . . . . .
H2 H 0.3515 0.9406 0.5960 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2896(3) 0.8331(3) 0.5339(3) 0.0190(7) Uani 1 1 d . . . . .
C4 C 0.1876(4) 0.7982(3) 0.5581(3) 0.0199(8) Uani 1 1 d . . . . .
H4 H 0.1629 0.7490 0.5299 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1311(4) 0.8507(3) 0.6316(3) 0.0210(8) Uani 1 1 d . . . . .
H5 H 0.0622 0.8425 0.6591 0.025 Uiso 1 1 calc R . . . .
C6 C 0.0348(4) 1.0025(3) 0.8165(3) 0.0260(9) Uani 1 1 d . . . . .
H6A H -0.0271 0.9834 0.7882 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.0026 1.0630 0.8478 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.0737 0.9474 0.8584 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.2648(4) 1.0642(3) 0.7814(3) 0.0289(9) Uani 1 1 d . . . . .
H7A H 0.2995 1.0119 0.8270 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.2358 1.1284 0.8079 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.3226 1.0705 0.7361 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.0645(4) 1.1381(3) 0.6503(3) 0.0254(8) Uani 1 1 d . . . . .
H8A H 0.1210 1.1611 0.6123 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.0209 1.1934 0.6841 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.0120 1.1158 0.6141 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.2485(4) 0.8496(4) 0.3369(3) 0.0317(10) Uani 1 1 d . . . . .
H9A H 0.2085 0.7963 0.3442 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.2818 0.8513 0.2774 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.1941 0.9146 0.3459 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4465(4) 0.9266(3) 0.4059(3) 0.0259(9) Uani 1 1 d . . . . .
H10A H 0.3921 0.9922 0.4121 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.4823 0.9257 0.3472 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.5057 0.9146 0.4507 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.4722(4) 0.6987(3) 0.3981(3) 0.0260(9) Uani 1 1 d . . . . .
H11A H 0.5259 0.6767 0.4469 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.5150 0.7070 0.3433 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.4298 0.6482 0.3923 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.4903(4) 0.5377(3) 0.7295(3) 0.0203(8) Uani 1 1 d . . . . .
C13 C 0.3783(4) 0.5168(3) 0.7419(3) 0.0185(7) Uani 1 1 d . . . . .
H13 H 0.3495 0.4942 0.7964 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3169(4) 0.5352(3) 0.6593(3) 0.0196(8) Uani 1 1 d . . . . .
C15 C 0.3928(4) 0.5677(3) 0.5940(3) 0.0199(8) Uani 1 1 d . . . . .
H15 H 0.3762 0.5851 0.5334 0.024 Uiso 1 1 calc R . . . .
C16 C 0.4972(4) 0.5695(3) 0.6359(3) 0.0208(8) Uani 1 1 d . . . . .
H16 H 0.5603 0.5882 0.6073 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6247(5) 0.3607(4) 0.8464(4) 0.0425(13) Uani 1 1 d . . . . .
H17A H 0.5540 0.3556 0.8777 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.6902 0.3343 0.8855 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.6353 0.3215 0.7945 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.5915(6) 0.5719(4) 0.9121(4) 0.0468(14) Uani 1 1 d . . . . .
H18A H 0.6054 0.6380 0.8969 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.6448 0.5355 0.9579 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.5125 0.5806 0.9339 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.7498(5) 0.5119(5) 0.7489(4) 0.0524(16) Uani 1 1 d . . . . .
H19A H 0.7658 0.4679 0.7002 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.8144 0.4932 0.7894 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.7388 0.5819 0.7255 0.079 Uiso 1 1 calc GR . . . .
C20 C 0.1942(5) 0.3660(4) 0.6920(4) 0.0415(12) Uani 1 1 d . . . . .
H20A H 0.2609 0.3188 0.6672 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.1249 0.3446 0.6820 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.2044 0.3671 0.7554 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.0437(4) 0.5867(4) 0.6779(4) 0.0349(10) Uani 1 1 d . . . . .
H21A H 0.0478 0.5886 0.7418 0.052 Uiso 1 1 calc GR . . . .
H21B H -0.0228 0.5631 0.6639 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.0361 0.6542 0.6495 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.1727(5) 0.4943(4) 0.5118(3) 0.0383(11) Uani 1 1 d . . . . .
H22A H 0.1605 0.5626 0.4838 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.1092 0.4668 0.4976 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.2450 0.4517 0.4899 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.1990(4) 0.7683(3) 0.9357(3) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.3053(4) 0.8081(3) 0.9303(3) 0.0199(8) Uani 1 1 d . . . . .
C25 C 0.3676(4) 0.7946(3) 0.8534(3) 0.0216(8) Uani 1 1 d . . . . .
C26 C 0.4556(3) 0.8006(3) 0.7998(3) 0.0199(8) Uani 1 1 d . . . . .
C27 C 0.5068(3) 0.7834(3) 0.7232(3) 0.0197(8) Uani 1 1 d . . . . .
C28 C 0.0321(4) 0.7406(3) 1.0120(3) 0.0227(8) Uani 1 1 d . . . . .
C29 C -0.0761(4) 0.8053(4) 0.9894(3) 0.0309(10) Uani 1 1 d . . . . .
H29 H -0.0812 0.8723 0.9665 0.037 Uiso 1 1 calc R . . . .
C30 C -0.1768(4) 0.7718(5) 1.0005(4) 0.0388(11) Uani 1 1 d . . . . .
H30 H -0.2488 0.8157 0.9840 0.047 Uiso 1 1 calc R . . . .
C31 C -0.1705(5) 0.6733(4) 1.0360(3) 0.0387(12) Uani 1 1 d . . . . .
H31 H -0.2383 0.6511 1.0444 0.046 Uiso 1 1 calc R . . . .
C32 C -0.0642(5) 0.6082(5) 1.0589(4) 0.0466(14) Uani 1 1 d . . . . .
H32 H -0.0601 0.5418 1.0829 0.056 Uiso 1 1 calc R . . . .
C33 C 0.0380(5) 0.6410(4) 1.0465(4) 0.0386(11) Uani 1 1 d . . . . .
H33 H 0.1100 0.5962 1.0614 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3422(4) 0.8595(3) 1.0038(3) 0.0196(8) Uani 1 1 d . . . . .
C35 C 0.2624(4) 0.9255(3) 1.0572(3) 0.0218(8) Uani 1 1 d . . . . .
H35 H 0.1825 0.9351 1.0499 0.026 Uiso 1 1 calc R . . . .
C36 C 0.3017(4) 0.9769(3) 1.1211(3) 0.0255(8) Uani 1 1 d . . . . .
H36 H 0.2476 1.0218 1.1554 0.031 Uiso 1 1 calc R . . . .
C37 C 0.4198(4) 0.9626(3) 1.1346(3) 0.0267(9) Uani 1 1 d . . . . .
H37 H 0.4451 0.9974 1.1777 0.032 Uiso 1 1 calc R . . . .
C38 C 0.4998(4) 0.8962(4) 1.0836(3) 0.0300(9) Uani 1 1 d . . . . .
H38 H 0.5795 0.8854 1.0929 0.036 Uiso 1 1 calc R . . . .
C39 C 0.4615(4) 0.8452(3) 1.0182(3) 0.0252(8) Uani 1 1 d . . . . .
H39 H 0.5161 0.8011 0.9837 0.030 Uiso 1 1 calc R . . . .
C40 C 0.6157(3) 0.7957(3) 0.6812(3) 0.0177(7) Uani 1 1 d . . . . .
C41 C 0.7036(4) 0.8169(3) 0.7311(3) 0.0226(8) Uani 1 1 d . . . . .
H41 H 0.6931 0.8230 0.7926 0.027 Uiso 1 1 calc R . . . .
C42 C 0.8053(4) 0.8287(4) 0.6894(3) 0.0285(9) Uani 1 1 d . . . . .
H42 H 0.8632 0.8426 0.7230 0.034 Uiso 1 1 calc R . . . .
C43 C 0.8221(4) 0.8202(4) 0.5972(3) 0.0279(9) Uani 1 1 d . . . . .
H43 H 0.8903 0.8295 0.5691 0.034 Uiso 1 1 calc R . . . .
C44 C 0.7363(4) 0.7977(3) 0.5478(3) 0.0251(8) Uani 1 1 d . . . . .
H44 H 0.7474 0.7914 0.4863 0.030 Uiso 1 1 calc R . . . .
C45 C 0.6346(4) 0.7844(3) 0.5893(3) 0.0228(8) Uani 1 1 d . . . . .
H45 H 0.5783 0.7678 0.5558 0.027 Uiso 1 1 calc R . . . .
N1 N 0.1332(3) 0.7781(3) 1.0060(2) 0.0222(7) Uani 1 1 d . . . . .
S1 S 0.17535(9) 0.70687(8) 0.83988(7) 0.0245(2) Uani 1 1 d . . . . .
Si1 Si 0.14161(9) 1.02887(8) 0.72933(7) 0.0193(2) Uani 1 1 d . . . . .
Si2 Si 0.36712(9) 0.82387(8) 0.42091(7) 0.0186(2) Uani 1 1 d . . . . .
Si3 Si 0.61439(10) 0.49756(8) 0.81012(7) 0.0223(2) Uani 1 1 d . . . . .
Si4 Si 0.17957(10) 0.49767(9) 0.63614(8) 0.0242(2) Uani 1 1 d . . . . .
U1 U 0.32827(2) 0.72426(2) 0.70178(2) 0.01519(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.431(6) . ?
C1 C5 1.430(5) . ?
C1 Si1 1.875(4) . ?
C1 U1 2.726(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(5) . ?
C2 U1 2.757(4) . ?
C3 C4 1.434(6) . ?
C3 Si2 1.889(4) . ?
C3 U1 2.789(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(6) . ?
C4 U1 2.720(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.693(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.862(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.863(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.868(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.861(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.869(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.869(4) . ?
C12 C13 1.430(6) . ?
C12 C16 1.433(5) . ?
C12 Si3 1.871(4) . ?
C12 U1 2.751(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.425(5) . ?
C13 U1 2.735(4) . ?
C14 C15 1.423(6) . ?
C14 Si4 1.878(4) . ?
C14 U1 2.728(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(6) . ?
C15 U1 2.700(4) . ?
C16 H16 0.9300 . ?
C16 U1 2.712(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.862(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.867(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.864(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.873(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.860(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.866(5) . ?
C23 C24 1.493(6) . ?
C23 N1 1.279(5) . ?
C23 S1 1.778(4) . ?
C24 C25 1.341(6) . ?
C24 C34 1.483(5) . ?
C25 C26 1.306(6) . ?
C25 U1 2.629(4) . ?
C26 C27 1.285(6) . ?
C26 U1 2.592(4) . ?
C27 C40 1.456(5) . ?
C27 U1 2.490(4) . ?
C28 C29 1.383(7) . ?
C28 C33 1.388(7) . ?
C28 N1 1.416(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(6) . ?
C34 C39 1.396(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(6) . ?
C40 C45 1.397(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9300 . ?
S1 U1 2.7315(10) . ?

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
C2 C1 Si1 126.0(3) . . ?
C2 C1 U1 76.1(2) . . ?
C5 C1 C2 105.2(3) . . ?
C5 C1 Si1 126.2(3) . . ?
C5 C1 U1 73.4(2) . . ?
Si1 C1 U1 129.83(18) . . ?
C1 C2 H2 124.6 . . ?
C1 C2 U1 73.7(2) . . ?
C3 C2 C1 110.8(3) . . ?
C3 C2 H2 124.6 . . ?
C3 C2 U1 76.5(2) . . ?
U1 C2 H2 116.9 . . ?
C2 C3 C4 105.9(3) . . ?
C2 C3 Si2 124.6(3) . . ?
C2 C3 U1 74.0(2) . . ?
C4 C3 Si2 125.9(3) . . ?
C4 C3 U1 72.3(2) . . ?
Si2 C3 U1 135.52(18) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 U1 77.6(2) . . ?
C5 C4 C3 108.7(3) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 U1 73.9(2) . . ?
U1 C4 H4 115.0 . . ?
C1 C5 H5 125.3 . . ?
C1 C5 U1 76.0(2) . . ?
C4 C5 C1 109.4(4) . . ?
C4 C5 H5 125.3 . . ?
C4 C5 U1 76.0(2) . . ?
U1 C5 H5 114.8 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 105.2(3) . . ?
C13 C12 Si3 126.1(3) . . ?
C13 C12 U1 74.3(2) . . ?
C16 C12 Si3 126.8(3) . . ?
C16 C12 U1 73.3(2) . . ?
Si3 C12 U1 129.50(19) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 U1 75.5(2) . . ?
C14 C13 C12 110.7(3) . . ?
C14 C13 H13 124.7 . . ?
C14 C13 U1 74.6(2) . . ?
U1 C13 H13 117.0 . . ?
C13 C14 Si4 126.7(3) . . ?
C13 C14 U1 75.2(2) . . ?
C15 C14 C13 105.8(3) . . ?
C15 C14 Si4 126.4(3) . . ?
C15 C14 U1 73.7(2) . . ?
Si4 C14 U1 125.77(18) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 U1 75.9(2) . . ?
C16 C15 C14 109.2(3) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 U1 75.4(2) . . ?
U1 C15 H15 115.4 . . ?
C12 C16 H16 125.5 . . ?
C12 C16 U1 76.3(2) . . ?
C15 C16 C12 109.1(3) . . ?
C15 C16 H16 125.5 . . ?
C15 C16 U1 74.4(2) . . ?
U1 C16 H16 115.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
C24 C23 S1 115.1(3) . . ?
N1 C23 C24 120.3(4) . . ?
N1 C23 S1 124.6(3) . . ?
C25 C24 C23 115.5(4) . . ?
C25 C24 C34 120.9(4) . . ?
C34 C24 C23 123.6(4) . . ?
C24 C25 U1 131.8(3) . . ?
C26 C25 C24 154.2(4) . . ?
C26 C25 U1 73.9(3) . . ?
C25 C26 U1 77.1(3) . . ?
C27 C26 C25 148.1(4) . . ?
C27 C26 U1 71.0(2) . . ?
C26 C27 C40 135.6(4) . . ?
C26 C27 U1 79.8(3) . . ?
C40 C27 U1 144.6(3) . . ?
C29 C28 C33 118.7(4) . . ?
C29 C28 N1 120.2(4) . . ?
C33 C28 N1 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.1(5) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C24 122.6(4) . . ?
C35 C34 C39 118.2(4) . . ?
C39 C34 C24 119.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C27 121.7(4) . . ?
C45 C40 C27 119.5(4) . . ?
C45 C40 C41 118.8(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C23 N1 C28 120.9(4) . . ?
C23 S1 U1 112.67(14) . . ?
C6 Si1 C1 111.86(19) . . ?
C6 Si1 C7 111.0(2) . . ?
C6 Si1 C8 108.6(2) . . ?
C7 Si1 C1 111.4(2) . . ?
C7 Si1 C8 108.9(2) . . ?
C8 Si1 C1 104.89(19) . . ?
C9 Si2 C3 105.2(2) . . ?
C9 Si2 C10 109.5(2) . . ?
C9 Si2 C11 107.5(2) . . ?
C10 Si2 C3 108.42(19) . . ?
C10 Si2 C11 108.5(2) . . ?
C11 Si2 C3 117.55(18) . . ?
C17 Si3 C12 105.5(2) . . ?
C17 Si3 C18 108.5(3) . . ?
C17 Si3 C19 111.3(3) . . ?
C18 Si3 C12 113.9(2) . . ?
C19 Si3 C12 108.0(2) . . ?
C19 Si3 C18 109.7(3) . . ?
C20 Si4 C14 107.2(2) . . ?
C21 Si4 C14 113.8(2) . . ?
C21 Si4 C20 109.3(3) . . ?
C21 Si4 C22 109.7(2) . . ?
C22 Si4 C14 106.8(2) . . ?
C22 Si4 C20 109.9(3) . . ?
C1 U1 C12 170.41(12) . . ?
C1 U1 C13 158.12(12) . . ?
C1 U1 C14 133.41(12) . . ?
C1 U1 S1 89.47(9) . . ?
C4 U1 C1 50.32(12) . . ?
C4 U1 C12 128.81(12) . . ?
C4 U1 C13 115.73(12) . . ?
C4 U1 C14 85.69(12) . . ?
C4 U1 S1 103.90(9) . . ?
C5 U1 C1 30.58(11) . . ?
C5 U1 C4 30.14(12) . . ?
C5 U1 C12 153.85(12) . . ?
C5 U1 C13 128.37(12) . . ?
C5 U1 C14 103.40(12) . . ?
C5 U1 C15 106.13(12) . . ?
C5 U1 C16 133.08(12) . . ?
C5 U1 S1 80.61(9) . . ?
C13 U1 C12 30.23(11) . . ?
C14 U1 C12 50.77(12) . . ?
C14 U1 C13 30.23(11) . . ?
C14 U1 S1 87.10(9) . . ?
C15 U1 C1 127.36(12) . . ?
C15 U1 C4 78.50(12) . . ?
C15 U1 C12 50.32(12) . . ?
C15 U1 C13 49.40(11) . . ?
C15 U1 C14 30.40(12) . . ?
C15 U1 C16 30.24(12) . . ?
C15 U1 S1 117.49(8) . . ?
C16 U1 C1 142.09(12) . . ?
C16 U1 C4 103.17(12) . . ?
C16 U1 C12 30.41(11) . . ?
C16 U1 C13 49.38(11) . . ?
C16 U1 C14 50.28(12) . . ?
C16 U1 S1 126.49(8) . . ?
C25 U1 C1 85.92(12) . . ?
C25 U1 C4 135.75(12) . . ?
C25 U1 C5 107.87(12) . . ?
C25 U1 C12 95.42(12) . . ?
C25 U1 C13 103.38(12) . . ?
C25 U1 C14 132.43(12) . . ?
C25 U1 C15 145.65(12) . . ?
C25 U1 C16 118.21(12) . . ?
C25 U1 S1 64.26(9) . . ?
C26 U1 C1 88.70(12) . . ?
C26 U1 C4 134.43(12) . . ?
C26 U1 C5 118.20(12) . . ?
C26 U1 C12 87.95(12) . . ?
C26 U1 C13 109.11(12) . . ?
C26 U1 C14 137.87(12) . . ?
C26 U1 C15 129.72(12) . . ?
C26 U1 C16 99.56(12) . . ?
C26 U1 C25 28.96(13) . . ?
C26 U1 S1 93.08(9) . . ?
C27 U1 C1 92.64(12) . . ?
C27 U1 C4 121.08(12) . . ?
C27 U1 C5 122.15(12) . . ?
C27 U1 C12 80.10(12) . . ?
C27 U1 C13 109.12(12) . . ?
C27 U1 C14 127.71(13) . . ?
C27 U1 C15 106.35(13) . . ?
C27 U1 C16 78.74(13) . . ?
C27 U1 C25 58.18(13) . . ?
C27 U1 C26 29.22(13) . . ?
C27 U1 S1 122.04(9) . . ?
S1 U1 C12 99.68(9) . . ?
S1 U1 C13 77.31(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.896
_oxdiff_exptl_absorpt_empirical_full_min 0.573
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 2172353'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H68 Si6 U'
_chemical_formula_sum            'C44 H68 Si6 U'
_chemical_formula_weight         1003.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1443(3)
_cell_length_b                   12.5856(3)
_cell_length_c                   18.7447(3)
_cell_angle_alpha                99.809(2)
_cell_angle_beta                 99.477(2)
_cell_angle_gamma                117.241(2)
_cell_volume                     2411.82(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13964
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9600
_cell_measurement_theta_min      4.1840
_shelx_estimated_absorpt_T_max   0.403
_shelx_estimated_absorpt_T_min   0.215
_exptl_absorpt_coefficient_mu    11.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.106
_diffrn_reflns_theta_min         4.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  32.00   1.00    1.00    --  -41.49  57.00 -90.00   84
  2  ω   -130.00  44.00   1.00    1.00    --  -41.49   0.00  90.00  174
  3  ω     33.00  63.00   1.00    1.00    --   41.49-125.00  90.00   30
  4  ω     33.00  76.00   1.00    1.00    --   41.49-125.00   0.00   43
  5  ω     27.00  87.00   1.00    1.00    --   41.49-125.00-180.00   60
  6  ω    126.00 178.00   1.00    1.00    --  104.69 125.00 120.00   52
  7  ω     23.00 140.00   1.00    1.00    --  104.69 -15.00 -60.00  117
  8  ω     93.00 118.00   1.00    1.00    --  104.69-125.00 120.00   25
  9  ω     50.00 105.00   1.00    1.00    --  104.69 -94.00-180.00   55
 10  ω     48.00  75.00   1.00    1.00    --  104.69 -45.00  90.00   27
 11  ω     85.00 117.00   1.00    1.00    --  104.69-125.00 -30.00   32
 12  ω     30.00 137.00   1.00    1.00    --  104.69 -77.00  30.00  107
 13  ω    141.00 167.00   1.00    1.00    --  104.69  45.00 120.00   26
 14  ω     34.00 127.00   1.00    1.00    --  104.69 -30.00 120.00   93
 15  ω     83.00 169.00   1.00    1.00    --  104.69  45.00 -60.00   86
 16  ω     83.00 128.00   1.00    1.00    --  104.69  45.00 120.00   45
 17  ω     40.00 133.00   1.00    1.00    --  104.69 -61.00-150.00   93
 18  ω     49.00  74.00   1.00    1.00    --  104.69-125.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0974278000
_diffrn_orient_matrix_UB_12      -0.0709127000
_diffrn_orient_matrix_UB_13      0.0414713000
_diffrn_orient_matrix_UB_21      -0.0507940000
_diffrn_orient_matrix_UB_22      0.0919648000
_diffrn_orient_matrix_UB_23      0.0001225000
_diffrn_orient_matrix_UB_31      -0.0998807000
_diffrn_orient_matrix_UB_32      -0.0841650000
_diffrn_orient_matrix_UB_33      -0.0762531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9007
_reflns_number_total             9229
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.1808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8177(3) 0.3826(3) 0.25079(16) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.7355(3) 0.3945(3) 0.19130(16) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.6730(3) 0.4513(3) 0.22718(16) 0.0152(6) Uani 1 1 d . . . . .
H3 H 0.6144 0.4699 0.2018 0.018 Uiso 1 1 calc R . . . .
C4 C 0.7122(3) 0.4757(3) 0.30700(16) 0.0163(6) Uani 1 1 d . . . . .
C5 C 0.8008(3) 0.4321(3) 0.32011(16) 0.0163(6) Uani 1 1 d . . . . .
H5 H 0.8423 0.4353 0.3675 0.020 Uiso 1 1 calc R . . . .
C6 C 0.9683(3) 0.2859(3) 0.33595(18) 0.0232(6) Uani 1 1 d . . . . .
H6A H 1.0267 0.3547 0.3793 0.035 Uiso 1 1 calc GR . . . .
H6B H 1.0017 0.2305 0.3264 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.8858 0.2420 0.3451 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.9267(3) 0.2347(3) 0.16284(19) 0.0264(7) Uani 1 1 d . . . . .
H7A H 0.8489 0.1571 0.1538 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.9987 0.2208 0.1675 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.9204 0.2692 0.1215 0.040 Uiso 1 1 calc GR . . . .
C8 C 1.1041(3) 0.4933(3) 0.2660(2) 0.0291(7) Uani 1 1 d . . . . .
H8A H 1.0981 0.5249 0.2233 0.044 Uiso 1 1 calc GR . . . .
H8B H 1.1745 0.4771 0.2714 0.044 Uiso 1 1 calc GR . . . .
H8C H 1.1184 0.5536 0.3107 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.6717(4) 0.2243(3) 0.02590(18) 0.0288(7) Uani 1 1 d . . . . .
H9A H 0.7273 0.1941 0.0442 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.6742 0.2299 -0.0243 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.5851 0.1680 0.0255 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.8903(3) 0.4908(3) 0.08108(19) 0.0301(8) Uani 1 1 d . . . . .
H10A H 0.9198 0.5732 0.1116 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.8851 0.4914 0.0295 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.9496 0.4639 0.0982 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.6154(4) 0.4352(3) 0.05089(18) 0.0283(7) Uani 1 1 d . . . . .
H11A H 0.5306 0.3816 0.0545 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.6123 0.4326 -0.0009 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.6458 0.5189 0.0796 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.8691(3) 0.7375(3) 0.40237(19) 0.0275(7) Uani 1 1 d . . . . .
H12A H 0.9296 0.7201 0.4302 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.8696 0.8071 0.4332 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.8930 0.7571 0.3579 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.5829(3) 0.6347(3) 0.3278(2) 0.0259(7) Uani 1 1 d . . . . .
H13A H 0.5984 0.6509 0.2811 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.5902 0.7068 0.3602 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.4977 0.5652 0.3180 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.6684(4) 0.5604(3) 0.46366(18) 0.0310(8) Uani 1 1 d . . . . .
H14A H 0.5787 0.5005 0.4533 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.6888 0.6350 0.5001 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.7196 0.5267 0.4832 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.3872(3) 0.0225(3) 0.29055(16) 0.0147(6) Uani 1 1 d . . . . .
C16 C 0.3777(3) 0.1308(3) 0.32085(16) 0.0159(6) Uani 1 1 d . . . . .
C17 C 0.4943(3) 0.2137(3) 0.37919(16) 0.0156(6) Uani 1 1 d . . . . .
H17 H 0.5144 0.2916 0.4076 0.019 Uiso 1 1 calc R . . . .
C18 C 0.5756(3) 0.1607(3) 0.38791(16) 0.0171(6) Uani 1 1 d . . . . .
C19 C 0.5079(3) 0.0436(3) 0.33261(16) 0.0153(6) Uani 1 1 d . . . . .
H19 H 0.5382 -0.0120 0.3248 0.018 Uiso 1 1 calc R . . . .
C20 C 0.1282(3) -0.2008(3) 0.27344(17) 0.0194(6) Uani 1 1 d . . . . .
H20A H 0.1642 -0.1955 0.3244 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.0682 -0.2863 0.2463 0.029 Uiso 1 1 calc GR . . . .
H20C H 0.0844 -0.1538 0.2735 0.029 Uiso 1 1 calc GR . . . .
C21 C 0.3371(3) -0.2360(3) 0.21730(19) 0.0230(6) Uani 1 1 d . . . . .
H21A H 0.4091 -0.1982 0.1972 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.2750 -0.3168 0.1839 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.3662 -0.2440 0.2659 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.1856(3) -0.1437(3) 0.12914(17) 0.0230(7) Uani 1 1 d . . . . .
H22A H 0.1564 -0.0845 0.1315 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.1138 -0.2259 0.1048 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.2482 -0.1247 0.1010 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.1058(3) 0.0712(3) 0.22450(17) 0.0207(6) Uani 1 1 d . . . . .
H23A H 0.1388 0.0983 0.1838 0.031 Uiso 1 1 calc GR . . . .
H23B H 0.0370 0.0879 0.2280 0.031 Uiso 1 1 calc GR . . . .
H23C H 0.0741 -0.0165 0.2153 0.031 Uiso 1 1 calc GR . . . .
C24 C 0.2983(3) 0.3272(3) 0.32949(18) 0.0227(6) Uani 1 1 d . . . . .
H24A H 0.3718 0.3733 0.3729 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.2318 0.3453 0.3374 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.3227 0.3506 0.2860 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.1673(3) 0.1052(3) 0.39276(18) 0.0227(6) Uani 1 1 d . . . . .
H25A H 0.1219 0.0159 0.3801 0.034 Uiso 1 1 calc GR . . . .
H25B H 0.1088 0.1350 0.3999 0.034 Uiso 1 1 calc GR . . . .
H25C H 0.2356 0.1384 0.4384 0.034 Uiso 1 1 calc GR . . . .
C26 C 0.6156(3) 0.1939(4) 0.55232(18) 0.0359(9) Uani 1 1 d . . . . .
H26A H 0.5859 0.2528 0.5541 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.6740 0.2136 0.6001 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.5434 0.1116 0.5413 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.8476(3) 0.3595(3) 0.50603(18) 0.0280(7) Uani 1 1 d . . . . .
H27A H 0.8993 0.3634 0.4719 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.8968 0.3753 0.5561 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.8220 0.4211 0.5050 0.042 Uiso 1 1 calc GR . . . .
C28 C 0.7561(3) 0.0845(3) 0.4701(2) 0.0318(8) Uani 1 1 d . . . . .
H28A H 0.6826 0.0021 0.4543 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.8091 0.0977 0.5184 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.8050 0.0938 0.4339 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.3167(3) 0.3203(3) 0.12915(18) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.3802 0.3782 0.1726 0.029 Uiso 1 1 calc R . . . .
C30 C 0.2269(3) 0.3469(4) 0.0928(2) 0.0310(8) Uani 1 1 d . . . . .
H30 H 0.2311 0.4223 0.1117 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1313(4) 0.2611(4) 0.0284(2) 0.0358(9) Uani 1 1 d . . . . .
H31 H 0.0715 0.2790 0.0039 0.043 Uiso 1 1 calc R . . . .
C32 C 0.1251(3) 0.1490(4) 0.0006(2) 0.0339(8) Uani 1 1 d . . . . .
H32 H 0.0601 0.0909 -0.0422 0.041 Uiso 1 1 calc R . . . .
C33 C 0.2148(3) 0.1223(3) 0.03587(18) 0.0259(7) Uani 1 1 d . . . . .
H33 H 0.2102 0.0470 0.0160 0.031 Uiso 1 1 calc R . . . .
C34 C 0.3128(3) 0.2076(3) 0.10139(17) 0.0195(6) Uani 1 1 d . . . . .
C35 C 0.4074(3) 0.1810(3) 0.13986(16) 0.0172(6) Uani 1 1 d . . . . .
C36 C 0.4440(3) 0.1000(3) 0.11932(15) 0.0175(6) Uani 1 1 d . . . . .
C37 C 0.5185(3) 0.0526(3) 0.13625(16) 0.0179(6) Uani 1 1 d . . . . .
C38 C 0.6043(3) 0.0496(3) 0.18620(17) 0.0188(6) Uani 1 1 d . . . . .
C39 C 0.6593(3) -0.0324(3) 0.18704(17) 0.0186(6) Uani 1 1 d . . . . .
C40 C 0.6386(3) -0.1195(3) 0.12147(19) 0.0267(7) Uani 1 1 d . . . . .
H40 H 0.5911 -0.1244 0.0755 0.032 Uiso 1 1 calc R . . . .
C41 C 0.6892(4) -0.1991(3) 0.1247(2) 0.0300(7) Uani 1 1 d . . . . .
H41 H 0.6751 -0.2566 0.0809 0.036 Uiso 1 1 calc R . . . .
C42 C 0.7596(3) -0.1930(3) 0.1924(2) 0.0287(7) Uani 1 1 d . . . . .
H42 H 0.7924 -0.2466 0.1943 0.034 Uiso 1 1 calc R . . . .
C43 C 0.7817(3) -0.1058(3) 0.2585(2) 0.0269(7) Uani 1 1 d . . . . .
H43 H 0.8299 -0.1007 0.3042 0.032 Uiso 1 1 calc R . . . .
C44 C 0.7312(3) -0.0275(3) 0.25498(18) 0.0214(6) Uani 1 1 d . . . . .
H44 H 0.7456 0.0297 0.2990 0.026 Uiso 1 1 calc R . . . .
Si1 Si 0.95033(8) 0.34542(7) 0.25178(5) 0.01913(16) Uani 1 1 d . . . . .
Si2 Si 0.72700(8) 0.38159(8) 0.08881(4) 0.01924(16) Uani 1 1 d . . . . .
Si3 Si 0.70379(8) 0.59785(7) 0.37459(4) 0.01841(16) Uani 1 1 d . . . . .
Si4 Si 0.26079(7) -0.13603(7) 0.22694(4) 0.01551(15) Uani 1 1 d . . . . .
Si5 Si 0.23690(7) 0.15648(7) 0.31432(4) 0.01591(15) Uani 1 1 d . . . . .
Si6 Si 0.70078(8) 0.20122(8) 0.47697(4) 0.01996(17) Uani 1 1 d . . . . .
U1 U 0.57161(2) 0.21569(2) 0.25024(2) 0.01196(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.445(4) . ?
C1 C5 1.431(4) . ?
C1 Si1 1.870(3) . ?
C1 U1 2.753(3) . ?
C2 C3 1.429(4) . ?
C2 Si2 1.882(3) . ?
C2 U1 2.778(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.426(4) . ?
C3 U1 2.787(3) . ?
C4 C5 1.420(4) . ?
C4 Si3 1.871(3) . ?
C4 U1 2.803(3) . ?
C5 H5 0.9300 . ?
C5 U1 2.743(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.881(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.868(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.873(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.868(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.873(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.865(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 Si3 1.873(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 Si3 1.865(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si3 1.874(3) . ?
C15 C16 1.448(4) . ?
C15 C19 1.426(4) . ?
C15 Si4 1.882(3) . ?
C15 U1 2.774(3) . ?
C16 C17 1.428(4) . ?
C16 Si5 1.869(3) . ?
C16 U1 2.765(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.427(4) . ?
C17 U1 2.734(3) . ?
C18 C19 1.419(4) . ?
C18 Si6 1.877(3) . ?
C18 U1 2.782(3) . ?
C19 H19 0.9300 . ?
C19 U1 2.770(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.876(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.876(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.874(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si5 1.859(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si5 1.874(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si5 1.878(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 Si6 1.874(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si6 1.872(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si6 1.869(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(5) . ?
C29 C34 1.402(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.406(4) . ?
C34 C35 1.453(4) . ?
C35 C36 1.312(4) . ?
C35 U1 2.446(3) . ?
C36 C37 1.320(4) . ?
C36 U1 2.451(3) . ?
C37 C38 1.300(4) . ?
C37 U1 2.457(3) . ?
C38 C39 1.464(4) . ?
C38 U1 2.456(3) . ?
C39 C40 1.401(4) . ?
C39 C44 1.396(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.376(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9300 . ?

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
C2 C1 Si1 132.1(2) . . ?
C2 C1 U1 75.78(16) . . ?
C5 C1 C2 106.6(2) . . ?
C5 C1 Si1 120.2(2) . . ?
C5 C1 U1 74.52(16) . . ?
Si1 C1 U1 124.33(13) . . ?
C1 C2 Si2 132.5(2) . . ?
C1 C2 U1 73.93(16) . . ?
C3 C2 C1 106.4(2) . . ?
C3 C2 Si2 119.6(2) . . ?
C3 C2 U1 75.47(16) . . ?
Si2 C2 U1 126.70(13) . . ?
C2 C3 H3 124.5 . . ?
C2 C3 U1 74.76(16) . . ?
C4 C3 C2 111.0(2) . . ?
C4 C3 H3 124.5 . . ?
C4 C3 U1 75.86(16) . . ?
U1 C3 H3 116.6 . . ?
C3 C4 Si3 123.3(2) . . ?
C3 C4 U1 74.57(16) . . ?
C5 C4 C3 105.0(2) . . ?
C5 C4 Si3 126.8(2) . . ?
C5 C4 U1 72.83(16) . . ?
Si3 C4 U1 136.93(14) . . ?
C1 C5 H5 124.5 . . ?
C1 C5 U1 75.30(16) . . ?
C4 C5 C1 111.0(3) . . ?
C4 C5 H5 124.5 . . ?
C4 C5 U1 77.52(17) . . ?
U1 C5 H5 114.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
C16 C15 Si4 130.7(2) . . ?
C16 C15 U1 74.50(16) . . ?
C19 C15 C16 106.7(2) . . ?
C19 C15 Si4 121.1(2) . . ?
C19 C15 U1 74.95(16) . . ?
Si4 C15 U1 127.09(13) . . ?
C15 C16 Si5 131.9(2) . . ?
C15 C16 U1 75.20(16) . . ?
C17 C16 C15 106.4(2) . . ?
C17 C16 Si5 119.5(2) . . ?
C17 C16 U1 73.75(16) . . ?
Si5 C16 U1 129.14(13) . . ?
C16 C17 H17 124.6 . . ?
C16 C17 U1 76.16(16) . . ?
C18 C17 C16 110.7(3) . . ?
C18 C17 H17 124.6 . . ?
C18 C17 U1 76.89(16) . . ?
U1 C17 H17 114.2 . . ?
C17 C18 Si6 124.9(2) . . ?
C17 C18 U1 73.14(16) . . ?
C19 C18 C17 105.2(2) . . ?
C19 C18 Si6 124.8(2) . . ?
C19 C18 U1 74.73(16) . . ?
Si6 C18 U1 136.90(14) . . ?
C15 C19 H19 124.5 . . ?
C15 C19 U1 75.25(16) . . ?
C18 C19 C15 110.9(2) . . ?
C18 C19 H19 124.5 . . ?
C18 C19 U1 75.66(16) . . ?
U1 C19 H19 116.3 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C34 121.0(3) . . ?
C34 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 117.7(3) . . ?
C29 C34 C35 120.5(3) . . ?
C33 C34 C35 121.8(3) . . ?
C34 C35 U1 152.3(2) . . ?
C36 C35 C34 133.0(3) . . ?
C36 C35 U1 74.67(18) . . ?
C35 C36 C37 148.9(3) . . ?
C35 C36 U1 74.25(17) . . ?
C37 C36 U1 74.63(17) . . ?
C36 C37 U1 74.17(17) . . ?
C38 C37 C36 148.7(3) . . ?
C38 C37 U1 74.62(18) . . ?
C37 C38 C39 133.6(3) . . ?
C37 C38 U1 74.68(18) . . ?
C39 C38 U1 151.4(2) . . ?
C40 C39 C38 121.9(3) . . ?
C44 C39 C38 119.8(3) . . ?
C44 C39 C40 118.2(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C1 Si1 C6 107.21(14) . . ?
C1 Si1 C8 108.43(14) . . ?
C7 Si1 C1 114.35(15) . . ?
C7 Si1 C6 111.92(15) . . ?
C7 Si1 C8 106.98(16) . . ?
C8 Si1 C6 107.73(15) . . ?
C9 Si2 C2 117.06(14) . . ?
C9 Si2 C10 107.76(16) . . ?
C10 Si2 C2 108.77(14) . . ?
C11 Si2 C2 108.05(14) . . ?
C11 Si2 C9 107.60(16) . . ?
C11 Si2 C10 107.20(16) . . ?
C4 Si3 C12 104.87(14) . . ?
C4 Si3 C14 115.30(14) . . ?
C12 Si3 C14 106.83(16) . . ?
C13 Si3 C4 110.58(14) . . ?
C13 Si3 C12 110.06(15) . . ?
C13 Si3 C14 109.00(17) . . ?
C20 Si4 C15 107.32(13) . . ?
C21 Si4 C15 107.87(13) . . ?
C21 Si4 C20 110.37(14) . . ?
C22 Si4 C15 116.86(13) . . ?
C22 Si4 C20 107.50(14) . . ?
C22 Si4 C21 106.88(15) . . ?
C16 Si5 C24 107.98(14) . . ?
C16 Si5 C25 106.20(14) . . ?
C23 Si5 C16 116.31(14) . . ?
C23 Si5 C24 108.24(14) . . ?
C23 Si5 C25 108.15(15) . . ?
C24 Si5 C25 109.87(14) . . ?
C26 Si6 C18 104.47(15) . . ?
C27 Si6 C18 116.97(14) . . ?
C27 Si6 C26 107.11(17) . . ?
C28 Si6 C18 109.96(15) . . ?
C28 Si6 C26 110.67(18) . . ?
C28 Si6 C27 107.57(16) . . ?
C1 U1 C2 30.29(8) . . ?
C1 U1 C15 155.44(8) . . ?
C1 U1 C16 151.07(9) . . ?
C1 U1 C18 109.64(8) . . ?
C1 U1 C19 125.66(8) . . ?
C2 U1 C18 137.39(8) . . ?
C5 U1 C1 30.18(8) . . ?
C5 U1 C2 49.38(8) . . ?
C5 U1 C15 137.91(8) . . ?
C5 U1 C16 121.02(8) . . ?
C5 U1 C18 88.39(8) . . ?
C5 U1 C19 113.92(8) . . ?
C15 U1 C2 172.69(8) . . ?
C15 U1 C18 49.89(8) . . ?
C16 U1 C2 151.13(8) . . ?
C16 U1 C15 30.31(8) . . ?
C16 U1 C18 50.10(8) . . ?
C16 U1 C19 49.22(8) . . ?
C17 U1 C1 121.66(9) . . ?
C17 U1 C2 136.42(8) . . ?
C17 U1 C5 92.56(9) . . ?
C17 U1 C15 49.43(8) . . ?
C17 U1 C16 30.09(8) . . ?
C17 U1 C18 29.97(9) . . ?
C17 U1 C19 48.50(8) . . ?
C19 U1 C2 155.38(8) . . ?
C19 U1 C15 29.80(8) . . ?
C19 U1 C18 29.60(8) . . ?
C35 U1 C1 112.89(9) . . ?
C35 U1 C2 83.12(9) . . ?
C35 U1 C5 126.27(9) . . ?
C35 U1 C15 90.17(9) . . ?
C35 U1 C16 87.19(9) . . ?
C35 U1 C17 113.66(9) . . ?
C35 U1 C18 136.60(9) . . ?
C35 U1 C19 118.61(9) . . ?
C35 U1 C36 31.08(10) . . ?
C35 U1 C37 62.27(10) . . ?
C35 U1 C38 92.96(10) . . ?
C36 U1 C1 108.52(9) . . ?
C36 U1 C2 86.11(9) . . ?
C36 U1 C5 135.35(9) . . ?
C36 U1 C15 86.65(9) . . ?
C36 U1 C16 99.36(9) . . ?
C36 U1 C17 129.44(9) . . ?
C36 U1 C18 135.10(9) . . ?
C36 U1 C19 106.51(9) . . ?
C36 U1 C37 31.20(10) . . ?
C36 U1 C38 61.89(10) . . ?
C37 U1 C1 98.61(9) . . ?
C37 U1 C2 89.92(9) . . ?
C37 U1 C5 128.53(9) . . ?
C37 U1 C15 84.36(9) . . ?
C37 U1 C16 109.43(9) . . ?
C37 U1 C17 133.65(9) . . ?
C37 U1 C18 119.27(9) . . ?
C37 U1 C19 90.65(9) . . ?
C38 U1 C1 87.58(9) . . ?
C38 U1 C2 94.69(9) . . ?
C38 U1 C5 111.83(9) . . ?
C38 U1 C15 82.71(9) . . ?
C38 U1 C16 112.97(9) . . ?
C38 U1 C17 122.48(9) . . ?
C38 U1 C18 97.07(9) . . ?
C38 U1 C19 74.01(9) . . ?
C38 U1 C37 30.70(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 U1 -68.01(19) . . . . ?
C1 C2 Si2 C9 68.1(3) . . . . ?
C1 C2 Si2 C10 -54.3(3) . . . . ?
C1 C2 Si2 C11 -170.3(3) . . . . ?
C2 C1 C5 C4 -0.5(3) . . . . ?
C2 C1 C5 U1 69.6(2) . . . . ?
C2 C1 Si1 C6 -158.3(3) . . . . ?
C2 C1 Si1 C7 -33.7(3) . . . . ?
C2 C1 Si1 C8 85.6(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 Si3 156.3(2) . . . . ?
C2 C3 C4 U1 -67.2(2) . . . . ?
C3 C2 Si2 C9 -127.9(2) . . . . ?
C3 C2 Si2 C10 109.7(3) . . . . ?
C3 C2 Si2 C11 -6.4(3) . . . . ?
C3 C4 C5 C1 0.5(3) . . . . ?
C3 C4 C5 U1 -68.24(19) . . . . ?
C3 C4 Si3 C12 -95.9(3) . . . . ?
C3 C4 Si3 C13 22.7(3) . . . . ?
C3 C4 Si3 C14 146.9(3) . . . . ?
C5 C1 C2 C3 0.4(3) . . . . ?
C5 C1 C2 Si2 165.9(2) . . . . ?
C5 C1 C2 U1 -68.72(19) . . . . ?
C5 C1 Si1 C6 35.5(3) . . . . ?
C5 C1 Si1 C7 160.2(2) . . . . ?
C5 C1 Si1 C8 -80.6(3) . . . . ?
C5 C4 Si3 C12 55.3(3) . . . . ?
C5 C4 Si3 C13 173.9(2) . . . . ?
C5 C4 Si3 C14 -61.9(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 U1 68.69(19) . . . . ?
C15 C16 Si5 C23 -34.3(3) . . . . ?
C15 C16 Si5 C24 -156.1(3) . . . . ?
C15 C16 Si5 C25 86.1(3) . . . . ?
C16 C15 C19 C18 -0.3(3) . . . . ?
C16 C15 C19 U1 -68.32(19) . . . . ?
C16 C15 Si4 C20 -55.9(3) . . . . ?
C16 C15 Si4 C21 -174.8(3) . . . . ?
C16 C15 Si4 C22 64.8(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 Si6 -154.6(2) . . . . ?
C16 C17 C18 U1 69.5(2) . . . . ?
C17 C16 Si5 C23 165.0(2) . . . . ?
C17 C16 Si5 C24 43.2(3) . . . . ?
C17 C16 Si5 C25 -74.6(3) . . . . ?
C17 C18 C19 C15 -0.4(3) . . . . ?
C17 C18 C19 U1 67.30(19) . . . . ?
C17 C18 Si6 C26 47.9(3) . . . . ?
C17 C18 Si6 C27 -70.3(3) . . . . ?
C17 C18 Si6 C28 166.7(2) . . . . ?
C19 C15 C16 C17 1.0(3) . . . . ?
C19 C15 C16 Si5 -161.6(2) . . . . ?
C19 C15 C16 U1 68.64(19) . . . . ?
C19 C15 Si4 C20 107.7(2) . . . . ?
C19 C15 Si4 C21 -11.2(3) . . . . ?
C19 C15 Si4 C22 -131.5(2) . . . . ?
C19 C18 Si6 C26 -103.1(3) . . . . ?
C19 C18 Si6 C27 138.7(3) . . . . ?
C19 C18 Si6 C28 15.7(3) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C29 C34 C35 C36 -162.9(3) . . . . ?
C29 C34 C35 U1 19.0(6) . . . . ?
C30 C29 C34 C33 -0.4(5) . . . . ?
C30 C29 C34 C35 179.9(3) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C29 -0.4(5) . . . . ?
C32 C33 C34 C35 179.4(3) . . . . ?
C33 C34 C35 C36 17.4(5) . . . . ?
C33 C34 C35 U1 -160.8(3) . . . . ?
C34 C29 C30 C31 0.4(5) . . . . ?
C34 C35 C36 C37 179.9(5) . . . . ?
C34 C35 C36 U1 -179.1(3) . . . . ?
C35 C36 C37 C38 4.7(10) . . . . ?
C35 C36 C37 U1 1.0(6) . . . . ?
C36 C37 C38 C39 170.9(5) . . . . ?
C36 C37 C38 U1 -3.6(6) . . . . ?
C37 C38 C39 C40 11.3(5) . . . . ?
C37 C38 C39 C44 -166.7(3) . . . . ?
C38 C39 C40 C41 -178.0(3) . . . . ?
C38 C39 C44 C43 178.2(3) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C40 C39 C44 C43 0.1(5) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C39 -0.5(5) . . . . ?
C44 C39 C40 C41 0.1(5) . . . . ?
Si1 C1 C2 C3 -167.2(2) . . . . ?
Si1 C1 C2 Si2 -1.7(5) . . . . ?
Si1 C1 C2 U1 123.7(3) . . . . ?
Si1 C1 C5 C4 168.8(2) . . . . ?
Si1 C1 C5 U1 -121.06(19) . . . . ?
Si2 C2 C3 C4 -167.8(2) . . . . ?
Si2 C2 C3 U1 124.2(2) . . . . ?
Si3 C4 C5 C1 -155.0(2) . . . . ?
Si3 C4 C5 U1 136.3(2) . . . . ?
Si4 C15 C16 C17 166.4(2) . . . . ?
Si4 C15 C16 Si5 3.9(4) . . . . ?
Si4 C15 C16 U1 -125.9(2) . . . . ?
Si4 C15 C19 C18 -167.5(2) . . . . ?
Si4 C15 C19 U1 124.6(2) . . . . ?
Si5 C16 C17 C18 163.9(2) . . . . ?
Si5 C16 C17 U1 -126.19(19) . . . . ?
Si6 C18 C19 C15 155.2(2) . . . . ?
Si6 C18 C19 U1 -137.1(2) . . . . ?
U1 C1 C2 C3 69.1(2) . . . . ?
U1 C1 C2 Si2 -125.4(3) . . . . ?
U1 C1 C5 C4 -70.1(2) . . . . ?
U1 C1 Si1 C6 -55.83(19) . . . . ?
U1 C1 Si1 C7 68.9(2) . . . . ?
U1 C1 Si1 C8 -171.89(16) . . . . ?
U1 C2 C3 C4 67.9(2) . . . . ?
U1 C2 Si2 C9 -34.3(2) . . . . ?
U1 C2 Si2 C10 -156.66(17) . . . . ?
U1 C2 Si2 C11 87.28(19) . . . . ?
U1 C3 C4 C5 67.00(19) . . . . ?
U1 C3 C4 Si3 -136.5(2) . . . . ?
U1 C4 C5 C1 68.7(2) . . . . ?
U1 C4 Si3 C12 160.3(2) . . . . ?
U1 C4 Si3 C13 -81.0(2) . . . . ?
U1 C4 Si3 C14 43.2(3) . . . . ?
U1 C15 C16 C17 -67.68(19) . . . . ?
U1 C15 C16 Si5 129.8(3) . . . . ?
U1 C15 C19 C18 68.0(2) . . . . ?
U1 C15 Si4 C20 -157.91(15) . . . . ?
U1 C15 Si4 C21 83.17(18) . . . . ?
U1 C15 Si4 C22 -37.2(2) . . . . ?
U1 C16 C17 C18 -69.9(2) . . . . ?
U1 C16 Si5 C23 72.5(2) . . . . ?
U1 C16 Si5 C24 -49.4(2) . . . . ?
U1 C16 Si5 C25 -167.18(16) . . . . ?
U1 C17 C18 C19 -68.43(19) . . . . ?
U1 C17 C18 Si6 136.0(2) . . . . ?
U1 C18 C19 C15 -67.7(2) . . . . ?
U1 C18 Si6 C26 151.0(2) . . . . ?
U1 C18 Si6 C27 32.8(3) . . . . ?
U1 C18 Si6 C28 -90.2(2) . . . . ?
U1 C35 C36 C37 -1.0(6) . . . . ?
U1 C36 C37 C38 3.6(6) . . . . ?
U1 C37 C38 C39 174.5(4) . . . . ?
U1 C38 C39 C40 -179.9(3) . . . . ?
U1 C38 C39 C44 2.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_compound17
_database_code_depnum_ccdc_archive 'CCDC 2172350'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H78 N2 Si6 U'
_chemical_formula_sum            'C58 H78 N2 Si6 U'
_chemical_formula_weight         1209.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6769(2)
_cell_length_b                   12.1414(2)
_cell_length_c                   22.3112(2)
_cell_angle_alpha                97.3550(10)
_cell_angle_beta                 98.3800(10)
_cell_angle_gamma                106.9790(10)
_cell_volume                     2943.93(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31029
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6840
_cell_measurement_theta_min      3.8530
_shelx_estimated_absorpt_T_max   0.261
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    9.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.861
_diffrn_reflns_theta_min         3.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  25.00   0.50    0.05    --  -47.70  57.00 -90.00  164
  2  ω    -56.00  17.00   0.50    0.05    --  -47.70  90.00 -60.00  146
  3  ω     29.00  59.00   0.50    0.05    --   47.70 -37.00 -30.00   60
  4  ω     36.00  75.00   0.50    0.05    --  104.75 -94.00  60.00   78
  5  ω     65.00 108.00   0.50    0.05    --  104.75 -94.00 120.00   86
  6  ω     92.00 118.00   0.50    0.05    --  104.75 -77.00   0.00   52
  7  ω     71.00 109.00   0.50    0.05    --  104.75 -94.00 -30.00   76
  8  ω     42.00  67.00   0.50    0.05    --  104.75 -94.00 -30.00   50
  9  ω     32.00  90.00   0.50    0.05    --  104.75-125.00  30.00  116
 10  ω     32.00  59.00   0.50    0.05    --  104.75 -94.00 120.00   54
 11  ω    -21.00   5.00   0.50    0.05    --   47.70 -37.00 -30.00   52
 12  ω    -16.00  59.00   0.50    0.05    --   47.70 -19.00  60.00  150
 13  ω    112.00 153.00   0.50    0.05    --  104.75  90.00 -60.00   82
 14  ω    102.00 178.00   0.50    0.05    --  104.75  15.00-120.00  152
 15  ω     52.00 123.00   0.50    0.05    --  104.75 -90.00-174.00  142
 16  ω     37.00 116.00   0.50    0.05    --  104.75 -15.00-180.00  158
 17  ω     33.00 128.00   0.50    0.05    --  104.75 -77.00-180.00  190
 18  ω     20.00  74.00   0.50    0.05    --   47.70 -90.00-174.00  108
 19  ω    -23.00   5.00   0.50    0.05    --   47.70 -90.00-174.00   56
 20  ω   -117.00 -80.00   0.50    0.05    --  -47.70-125.00  60.00   74
 21  ω   -119.00 -73.00   0.50    0.05    --  -47.70-125.00 -90.00   92
 22  ω   -118.00 -93.00   0.50    0.05    --  -47.70-125.00-120.00   50
 23  ω   -175.00 -77.00   0.50    0.05    -- -102.00 -90.00-174.00  196
 24  ω   -115.00 -28.00   0.50    0.05    -- -102.00  30.00 -60.00  174
 25  ω    -73.00 -46.00   0.50    0.05    -- -102.00 125.00 -30.00   54
 26  ω   -120.00 -95.00   0.50    0.05    -- -102.00  90.00 -60.00   50
 27  ω   -117.00 -79.00   0.50    0.05    -- -102.00 125.00 -30.00   76
 28  ω   -116.00 -34.00   0.50    0.05    -- -102.00 125.00  60.00  164
 29  ω   -115.00 -30.00   0.50    0.05    -- -102.00  45.00 150.00  170
 30  ω   -170.00 -95.00   0.50    0.05    -- -102.00 -30.00 120.00  150
 31  ω   -166.00 -90.00   0.50    0.05    -- -102.00 -45.00  30.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1103455000
_diffrn_orient_matrix_UB_12      -0.0534099000
_diffrn_orient_matrix_UB_13      0.0292810000
_diffrn_orient_matrix_UB_21      0.0869812000
_diffrn_orient_matrix_UB_22      -0.0056751000
_diffrn_orient_matrix_UB_23      0.0576463000
_diffrn_orient_matrix_UB_31      0.0048855000
_diffrn_orient_matrix_UB_32      0.1237234000
_diffrn_orient_matrix_UB_33      0.0292293000
_diffrn_oxdiff_digest_frames     
;
019fde2b74fe3b1279744c77f9bb28b098033741916
;
_diffrn_oxdiff_digest_hkl        
;
01b0994c2a70cc2781d2fb96b3fd7c229d5435
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11293
_reflns_number_total             11780
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.507
_refine_diff_density_min         -3.350
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0827P)²+109.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C15, Si4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim Si4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C16) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C1) = Uanis(C2)
Uanis(C15) = Uanis(C25)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1807(8) 0.4390(7) 0.2460(4) 0.0065(10) Uani 1 1 d . . . . .
C2 C 0.1297(8) 0.4747(7) 0.1957(4) 0.0065(10) Uani 1 1 d . U . . .
C3 C 0.2039(9) 0.4840(8) 0.1509(4) 0.0142(19) Uani 1 1 d . . . . .
H3 H 0.1882 0.5085 0.1136 0.017 Uiso 1 1 calc R . . . .
C4 C 0.3063(9) 0.4499(8) 0.1721(4) 0.0124(18) Uani 1 1 d . U . . .
C5 C 0.2903(9) 0.4221(8) 0.2314(5) 0.0137(18) Uani 1 1 d . . . . .
H5 H 0.3437 0.3966 0.2569 0.016 Uiso 1 1 calc R . . . .
C6 C 0.0292(11) 0.2230(9) 0.2884(5) 0.025(2) Uani 1 1 d . . . . .
H6A H -0.0264 0.2107 0.2502 0.037 Uiso 1 1 calc GR . . . .
H6B H -0.0157 0.1970 0.3195 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.0848 0.1794 0.2832 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.0091(10) 0.4548(10) 0.3401(5) 0.025(2) Uani 1 1 d . . . . .
H7A H 0.0461 0.5382 0.3469 0.037 Uiso 1 1 calc GR . . . .
H7B H -0.0095 0.4313 0.3780 0.037 Uiso 1 1 calc GR . . . .
H7C H -0.0647 0.4323 0.3097 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.2452(12) 0.3987(12) 0.3774(6) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.2900 0.3470 0.3660 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.2128 0.3795 0.4133 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.2986 0.4781 0.3863 0.048 Uiso 1 1 calc GR . . . .
C9 C -0.1455(9) 0.3458(9) 0.1699(5) 0.022(2) Uani 1 1 d . . . . .
H9A H -0.1292 0.2865 0.1428 0.032 Uiso 1 1 calc GR . . . .
H9B H -0.2260 0.3484 0.1555 0.032 Uiso 1 1 calc GR . . . .
H9C H -0.1398 0.3278 0.2107 0.032 Uiso 1 1 calc GR . . . .
C10 C -0.0666(10) 0.6101(10) 0.2202(6) 0.027(2) Uani 1 1 d . . . . .
H10A H -0.0399 0.6095 0.2629 0.040 Uiso 1 1 calc GR . . . .
H10B H -0.1530 0.5968 0.2121 0.040 Uiso 1 1 calc GR . . . .
H10C H -0.0252 0.6847 0.2108 0.040 Uiso 1 1 calc GR . . . .
C11 C -0.0437(10) 0.5238(11) 0.0912(6) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.0205 0.5938 0.0902 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.1213 0.5346 0.0786 0.042 Uiso 1 1 calc GR . . . .
H11C H -0.0369 0.4595 0.0636 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.3601(11) 0.4450(12) 0.0422(5) 0.030(3) Uani 1 1 d . . . . .
H12A H 0.2737 0.4136 0.0270 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.4020 0.4152 0.0133 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.3850 0.5288 0.0474 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.5673(10) 0.4493(12) 0.1439(6) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.6001 0.5320 0.1452 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.6024 0.4085 0.1158 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.5864 0.4321 0.1843 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.3525(14) 0.2385(10) 0.1065(7) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.3733 0.2151 0.1451 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.3944 0.2103 0.0772 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.2660 0.2061 0.0916 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.5350(9) 0.8615(8) 0.2987(4) 0.0136(11) Uani 1 1 d . U . . .
C16 C 0.5668(9) 0.8065(8) 0.2448(4) 0.0125(18) Uani 1 1 d . U . . .
C17 C 0.5768(9) 0.6969(8) 0.2565(4) 0.0134(18) Uani 1 1 d . . . . .
H17 H 0.5944 0.6429 0.2289 0.016 Uiso 1 1 calc R . . . .
C18 C 0.5554(9) 0.6817(8) 0.3177(4) 0.0132(18) Uani 1 1 d . . . . .
C19 C 0.5318(9) 0.7838(9) 0.3418(4) 0.0150(19) Uani 1 1 d . . . . .
H19 H 0.5159 0.7989 0.3812 0.018 Uiso 1 1 calc R . . . .
C20 C 0.5029(11) 1.0288(10) 0.4019(5) 0.028(3) Uani 1 1 d . . . . .
H20A H 0.4210 0.9785 0.3989 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.5079 1.1082 0.4166 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.5579 1.0055 0.4300 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.7096(10) 1.1086(11) 0.3345(6) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.7576 1.0864 0.3667 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.7173 1.1898 0.3454 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.7380 1.0960 0.2968 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.4468(11) 1.0759(10) 0.2716(7) 0.034(3) Uani 1 1 d . . . . .
H22A H 0.4294 1.0315 0.2307 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.4887 1.1566 0.2713 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.3719 1.0696 0.2859 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.8101(9) 0.9063(12) 0.2130(6) 0.028(3) Uani 1 1 d . . . . .
H23A H 0.8336 0.9646 0.2497 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.8553 0.9357 0.1826 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.8270 0.8369 0.2223 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.6128(12) 1.0062(12) 0.1628(6) 0.035(3) Uani 1 1 d . . . . .
H24A H 0.5273 0.9888 0.1468 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.6587 1.0338 0.1323 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.6369 1.0654 0.1992 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.6006(9) 0.7633(8) 0.1091(4) 0.0136(11) Uani 1 1 d . . . . .
H25A H 0.6364 0.7024 0.1141 0.020 Uiso 1 1 calc GR . . . .
H25B H 0.6301 0.8024 0.0769 0.020 Uiso 1 1 calc GR . . . .
H25C H 0.5134 0.7297 0.0983 0.020 Uiso 1 1 calc GR . . . .
C26 C 0.5731(10) 0.4307(9) 0.3312(5) 0.024(2) Uani 1 1 d . . . . .
H26A H 0.4918 0.3928 0.3367 0.036 Uiso 1 1 calc GR . . . .
H26B H 0.6282 0.3957 0.3514 0.036 Uiso 1 1 calc GR . . . .
H26C H 0.5751 0.4217 0.2880 0.036 Uiso 1 1 calc GR . . . .
C27 C 0.5859(10) 0.6059(10) 0.4440(5) 0.022(2) Uani 1 1 d . . . . .
H27A H 0.6031 0.6874 0.4602 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.6356 0.5737 0.4701 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.5013 0.5650 0.4423 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.7876(10) 0.6493(10) 0.3699(5) 0.024(2) Uani 1 1 d . . . . .
H28A H 0.8066 0.6322 0.3300 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.8285 0.6139 0.3985 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.8142 0.7325 0.3837 0.036 Uiso 1 1 calc GR . . . .
C29 C 0.2181(9) 0.7687(9) 0.3660(4) 0.0144(19) Uani 1 1 d . U . . .
C30 C 0.1731(9) 0.8637(9) 0.3530(5) 0.016(2) Uani 1 1 d . . . . .
C31 C 0.1615(9) 0.8794(9) 0.2918(5) 0.018(2) Uani 1 1 d . . . . .
C32 C 0.1557(9) 0.8838(9) 0.2369(5) 0.0154(19) Uani 1 1 d . . . . .
C33 C 0.1620(9) 0.8810(9) 0.1753(5) 0.017(2) Uani 1 1 d . . . . .
C34 C 0.2315(9) 0.8163(8) 0.1500(4) 0.0139(19) Uani 1 1 d . . . . .
C35 C 0.2136(9) 0.7271(8) 0.4261(4) 0.0143(19) Uani 1 1 d . . . . .
C36 C 0.3104(9) 0.6997(9) 0.4568(5) 0.016(2) Uani 1 1 d . . . . .
H36 H 0.3818 0.7116 0.4411 0.020 Uiso 1 1 calc R . . . .
C37 C 0.3023(11) 0.6545(11) 0.5108(5) 0.027(3) Uani 1 1 d . . . . .
H37 H 0.3685 0.6372 0.5311 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1967(11) 0.6353(10) 0.5345(5) 0.023(2) Uani 1 1 d . . . . .
H38 H 0.1909 0.6036 0.5701 0.028 Uiso 1 1 calc R . . . .
C39 C 0.0992(10) 0.6636(10) 0.5046(5) 0.021(2) Uani 1 1 d . . . . .
H39 H 0.0277 0.6501 0.5203 0.025 Uiso 1 1 calc R . . . .
C40 C 0.1071(9) 0.7122(10) 0.4513(5) 0.019(2) Uani 1 1 d . . . . .
H40 H 0.0429 0.7345 0.4326 0.022 Uiso 1 1 calc R . . . .
C41 C 0.1447(9) 0.9445(9) 0.3989(5) 0.0153(19) Uani 1 1 d . . . . .
C42 C 0.2159(10) 0.9858(9) 0.4589(5) 0.019(2) Uani 1 1 d . . . . .
H42 H 0.2783 0.9556 0.4712 0.022 Uiso 1 1 calc R . . . .
C43 C 0.1949(10) 1.0692(10) 0.4992(5) 0.022(2) Uani 1 1 d . . . . .
H43 H 0.2428 1.0948 0.5385 0.026 Uiso 1 1 calc R . . . .
C44 C 0.1025(12) 1.1159(11) 0.4818(5) 0.028(2) Uani 1 1 d . . . . .
H44 H 0.0889 1.1731 0.5092 0.033 Uiso 1 1 calc R . . . .
C45 C 0.0306(11) 1.0767(11) 0.4232(5) 0.027(2) Uani 1 1 d . . . . .
H45 H -0.0329 1.1061 0.4116 0.032 Uiso 1 1 calc R . . . .
C46 C 0.0534(10) 0.9940(10) 0.3820(5) 0.021(2) Uani 1 1 d . . . . .
H46 H 0.0070 0.9708 0.3423 0.025 Uiso 1 1 calc R . . . .
C47 C 0.0939(8) 0.9489(9) 0.1411(4) 0.0134(19) Uani 1 1 d . . . . .
C48 C 0.1098(10) 1.0653(10) 0.1632(5) 0.021(2) Uani 1 1 d . . . . .
H48 H 0.1662 1.1033 0.1992 0.026 Uiso 1 1 calc R . . . .
C49 C 0.0440(10) 1.1261(11) 0.1330(5) 0.026(2) Uani 1 1 d . . . . .
H49 H 0.0594 1.2053 0.1474 0.031 Uiso 1 1 calc R . . . .
C50 C -0.0453(11) 1.0694(12) 0.0811(5) 0.029(3) Uani 1 1 d . . . . .
H50 H -0.0930 1.1091 0.0620 0.035 Uiso 1 1 calc R . . . .
C51 C -0.0628(11) 0.9522(12) 0.0577(5) 0.029(3) Uani 1 1 d . . . . .
H51 H -0.1203 0.9146 0.0220 0.035 Uiso 1 1 calc R . . . .
C52 C 0.0052(10) 0.8917(10) 0.0873(5) 0.020(2) Uani 1 1 d . . . . .
H52 H -0.0076 0.8134 0.0718 0.025 Uiso 1 1 calc R . . . .
C53 C 0.2636(9) 0.8247(9) 0.0873(4) 0.017(2) Uani 1 1 d . . . . .
C54 C 0.2971(10) 0.9330(9) 0.0674(5) 0.019(2) Uani 1 1 d . . . . .
H54 H 0.2916 0.9997 0.0908 0.023 Uiso 1 1 calc R . . . .
C55 C 0.3382(10) 0.9383(9) 0.0126(5) 0.021(2) Uani 1 1 d . . . . .
H55 H 0.3624 1.0102 -0.0001 0.026 Uiso 1 1 calc R . . . .
C56 C 0.3445(10) 0.8412(10) -0.0238(5) 0.022(2) Uani 1 1 d . . . . .
H56 H 0.3721 0.8470 -0.0606 0.027 Uiso 1 1 calc R . . . .
C57 C 0.3091(13) 0.7338(11) -0.0047(5) 0.031(3) Uani 1 1 d . . . . .
H57 H 0.3127 0.6670 -0.0288 0.037 Uiso 1 1 calc R . . . .
C58 C 0.2684(11) 0.7265(10) 0.0503(5) 0.025(2) Uani 1 1 d . . . . .
H58 H 0.2439 0.6542 0.0626 0.030 Uiso 1 1 calc R . . . .
N1 N 0.2610(8) 0.7137(7) 0.3234(4) 0.0151(16) Uani 1 1 d . . . . .
N2 N 0.2784(8) 0.7519(8) 0.1829(4) 0.0167(17) Uani 1 1 d . . . . .
Si1 Si 0.1168(3) 0.3820(3) 0.31235(12) 0.0178(6) Uani 1 1 d . . . . .
Si2 Si -0.0308(2) 0.4917(2) 0.17136(13) 0.0173(5) Uani 1 1 d . . . . .
Si3 Si 0.3983(3) 0.4010(2) 0.11768(13) 0.0183(6) Uani 1 1 d . . . . .
Si4 Si 0.5453(3) 1.0176(2) 0.32419(13) 0.0192(6) Uani 1 1 d . U . . .
Si5 Si 0.6429(3) 0.8704(3) 0.18236(12) 0.0185(6) Uani 1 1 d . . . . .
Si6 Si 0.6201(2) 0.5896(2) 0.36502(12) 0.0171(5) Uani 1 1 d . . . . .
U1 U 0.33308(3) 0.66348(3) 0.24903(2) 0.00939(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(12) . ?
C1 C5 1.429(13) . ?
C1 Si1 1.874(9) . ?
C1 U1 2.772(8) . ?
C2 C3 1.409(13) . ?
C2 Si2 1.951(9) . ?
C2 U1 2.758(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(13) . ?
C3 U1 2.777(10) . ?
C4 C5 1.431(13) . ?
C4 Si3 1.883(10) . ?
C4 U1 2.828(9) . ?
C5 H5 0.9300 . ?
C5 U1 2.790(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.867(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.865(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.873(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.875(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.875(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.873(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 Si3 1.863(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 Si3 1.866(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si3 1.861(12) . ?
C15 C16 1.449(13) . ?
C15 C19 1.429(13) . ?
C15 Si4 1.871(10) . ?
C15 U1 2.795(10) . ?
C16 C17 1.422(13) . ?
C16 Si5 1.889(10) . ?
C16 U1 2.797(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.447(12) . ?
C17 U1 2.731(10) . ?
C18 C19 1.405(14) . ?
C18 Si6 1.870(10) . ?
C18 U1 2.748(10) . ?
C19 H19 0.9300 . ?
C19 U1 2.765(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.870(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.876(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.869(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si5 1.872(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si5 1.874(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si5 1.858(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 Si6 1.866(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si6 1.861(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si6 1.858(11) . ?
C29 C30 1.445(14) . ?
C29 C35 1.494(13) . ?
C29 N1 1.332(13) . ?
C30 C31 1.394(14) . ?
C30 C41 1.469(15) . ?
C31 C32 1.227(14) . ?
C32 C33 1.383(14) . ?
C33 C34 1.410(15) . ?
C33 C47 1.503(14) . ?
C34 C53 1.508(13) . ?
C34 N2 1.316(13) . ?
C35 C36 1.382(14) . ?
C35 C40 1.412(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(17) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.397(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.412(14) . ?
C41 C46 1.398(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.368(16) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(17) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(16) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(16) . ?
C47 C52 1.415(14) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(16) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(19) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(16) . ?
C52 H52 0.9300 . ?
C53 C54 1.406(14) . ?
C53 C58 1.381(16) . ?
C54 H54 0.9300 . ?
C54 C55 1.380(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(17) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(16) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(15) . ?
C58 H58 0.9300 . ?
N1 U1 2.068(8) . ?
N2 U1 2.066(8) . ?

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
C2 C1 C5 105.1(8) . . ?
C2 C1 Si1 132.0(7) . . ?
C2 C1 U1 75.1(5) . . ?
C5 C1 Si1 121.1(6) . . ?
C5 C1 U1 75.8(5) . . ?
Si1 C1 U1 125.9(4) . . ?
C1 C2 C3 111.0(8) . . ?
C1 C2 Si2 132.0(7) . . ?
C1 C2 U1 76.2(5) . . ?
C3 C2 Si2 116.4(6) . . ?
C3 C2 U1 76.0(5) . . ?
Si2 C2 U1 122.3(4) . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.7(8) . . ?
C2 C3 U1 74.5(5) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 U1 77.4(6) . . ?
U1 C3 H3 114.6 . . ?
C3 C4 C5 104.6(8) . . ?
C3 C4 Si3 121.8(7) . . ?
C3 C4 U1 73.4(5) . . ?
C5 C4 Si3 129.8(7) . . ?
C5 C4 U1 73.8(5) . . ?
Si3 C4 U1 134.4(4) . . ?
C1 C5 C4 110.7(8) . . ?
C1 C5 H5 124.7 . . ?
C1 C5 U1 74.4(5) . . ?
C4 C5 H5 124.7 . . ?
C4 C5 U1 76.7(5) . . ?
U1 C5 H5 116.0 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
C16 C15 Si4 130.4(7) . . ?
C16 C15 U1 75.0(5) . . ?
C19 C15 C16 105.9(8) . . ?
C19 C15 Si4 120.8(7) . . ?
C19 C15 U1 74.0(6) . . ?
Si4 C15 U1 130.9(5) . . ?
C15 C16 Si5 131.3(7) . . ?
C15 C16 U1 74.9(5) . . ?
C17 C16 C15 107.2(8) . . ?
C17 C16 Si5 117.7(7) . . ?
C17 C16 U1 72.5(5) . . ?
Si5 C16 U1 134.8(4) . . ?
C16 C17 H17 124.9 . . ?
C16 C17 C18 110.1(8) . . ?
C16 C17 U1 77.7(6) . . ?
C18 C17 H17 124.9 . . ?
C18 C17 U1 75.3(6) . . ?
U1 C17 H17 114.0 . . ?
C17 C18 Si6 124.3(7) . . ?
C17 C18 U1 74.0(5) . . ?
C19 C18 C17 104.8(8) . . ?
C19 C18 Si6 124.7(7) . . ?
C19 C18 U1 75.9(6) . . ?
Si6 C18 U1 136.9(5) . . ?
C15 C19 H19 124.0 . . ?
C15 C19 U1 76.3(6) . . ?
C18 C19 C15 111.9(8) . . ?
C18 C19 H19 124.0 . . ?
C18 C19 U1 74.6(6) . . ?
U1 C19 H19 116.7 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
C30 C29 C35 121.3(9) . . ?
N1 C29 C30 120.1(9) . . ?
N1 C29 C35 118.6(9) . . ?
C29 C30 C41 125.1(9) . . ?
C31 C30 C29 115.3(10) . . ?
C31 C30 C41 119.6(9) . . ?
C32 C31 C30 173.5(12) . . ?
C31 C32 C33 171.8(11) . . ?
C32 C33 C34 118.0(9) . . ?
C32 C33 C47 116.5(9) . . ?
C34 C33 C47 125.5(9) . . ?
C33 C34 C53 122.5(9) . . ?
N2 C34 C33 120.1(9) . . ?
N2 C34 C53 117.3(9) . . ?
C36 C35 C29 121.3(9) . . ?
C36 C35 C40 119.1(9) . . ?
C40 C35 C29 119.5(9) . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(10) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(10) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.3(10) . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C30 122.2(9) . . ?
C46 C41 C30 120.1(9) . . ?
C46 C41 C42 117.3(10) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(10) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(10) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(11) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(11) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.3 . . ?
C45 C46 C41 121.3(10) . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C33 121.6(9) . . ?
C48 C47 C52 118.4(9) . . ?
C52 C47 C33 119.9(9) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(10) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(12) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(11) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(11) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.1(11) . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C34 120.9(9) . . ?
C58 C53 C34 119.9(9) . . ?
C58 C53 C54 119.1(9) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.8(10) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.2(10) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.0(10) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(11) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 121.1(10) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C29 N1 U1 166.8(7) . . ?
C34 N2 U1 167.5(7) . . ?
C6 Si1 C1 109.4(4) . . ?
C6 Si1 C8 108.1(6) . . ?
C7 Si1 C1 113.8(5) . . ?
C7 Si1 C6 106.5(5) . . ?
C7 Si1 C8 109.6(6) . . ?
C8 Si1 C1 109.3(5) . . ?
C9 Si2 C2 106.5(4) . . ?
C10 Si2 C2 116.6(5) . . ?
C10 Si2 C9 110.2(5) . . ?
C11 Si2 C2 108.0(5) . . ?
C11 Si2 C9 108.4(5) . . ?
C11 Si2 C10 107.0(6) . . ?
C12 Si3 C4 109.1(5) . . ?
C12 Si3 C13 109.8(6) . . ?
C13 Si3 C4 117.3(5) . . ?
C14 Si3 C4 107.3(5) . . ?
C14 Si3 C12 109.0(7) . . ?
C14 Si3 C13 104.1(7) . . ?
C15 Si4 C21 107.5(5) . . ?
C20 Si4 C15 107.2(5) . . ?
C20 Si4 C21 107.1(6) . . ?
C22 Si4 C15 115.3(5) . . ?
C22 Si4 C20 109.2(6) . . ?
C22 Si4 C21 110.2(6) . . ?
C23 Si5 C16 104.5(5) . . ?
C23 Si5 C24 108.6(6) . . ?
C24 Si5 C16 116.0(5) . . ?
C25 Si5 C16 112.1(4) . . ?
C25 Si5 C23 108.9(5) . . ?
C25 Si5 C24 106.6(5) . . ?
C26 Si6 C18 115.7(5) . . ?
C27 Si6 C18 111.2(5) . . ?
C27 Si6 C26 109.1(5) . . ?
C28 Si6 C18 104.4(5) . . ?
C28 Si6 C26 107.0(5) . . ?
C28 Si6 C27 109.2(5) . . ?
C1 U1 C3 48.8(3) . . ?
C1 U1 C4 49.7(3) . . ?
C1 U1 C5 29.8(3) . . ?
C1 U1 C15 154.3(3) . . ?
C1 U1 C16 147.3(3) . . ?
C2 U1 C1 28.7(2) . . ?
C2 U1 C3 29.5(3) . . ?
C2 U1 C4 48.4(3) . . ?
C2 U1 C5 47.3(3) . . ?
C2 U1 C15 177.0(3) . . ?
C2 U1 C16 149.4(3) . . ?
C2 U1 C19 153.2(3) . . ?
C3 U1 C4 29.2(3) . . ?
C3 U1 C5 47.7(3) . . ?
C3 U1 C15 149.4(3) . . ?
C3 U1 C16 120.0(3) . . ?
C5 U1 C4 29.5(3) . . ?
C5 U1 C15 135.3(3) . . ?
C5 U1 C16 117.7(3) . . ?
C15 U1 C4 132.4(3) . . ?
C15 U1 C16 30.0(3) . . ?
C16 U1 C4 104.2(3) . . ?
C17 U1 C1 118.2(3) . . ?
C17 U1 C2 132.0(3) . . ?
C17 U1 C3 108.8(3) . . ?
C17 U1 C4 83.9(3) . . ?
C17 U1 C5 89.4(3) . . ?
C17 U1 C15 49.4(3) . . ?
C17 U1 C16 29.8(3) . . ?
C17 U1 C18 30.6(3) . . ?
C17 U1 C19 48.6(3) . . ?
C18 U1 C1 106.7(3) . . ?
C18 U1 C2 132.7(3) . . ?
C18 U1 C3 124.7(3) . . ?
C18 U1 C4 95.5(3) . . ?
C18 U1 C5 85.9(3) . . ?
C18 U1 C15 50.1(3) . . ?
C18 U1 C16 50.2(3) . . ?
C18 U1 C19 29.5(3) . . ?
C19 U1 C1 124.6(3) . . ?
C19 U1 C3 154.2(3) . . ?
C19 U1 C4 125.1(3) . . ?
C19 U1 C5 112.3(3) . . ?
C19 U1 C15 29.8(3) . . ?
C19 U1 C16 48.8(3) . . ?
N1 U1 C1 86.2(3) . . ?
N1 U1 C2 95.1(3) . . ?
N1 U1 C3 124.2(3) . . ?
N1 U1 C4 135.8(3) . . ?
N1 U1 C5 109.5(3) . . ?
N1 U1 C15 85.4(3) . . ?
N1 U1 C16 115.5(3) . . ?
N1 U1 C17 122.6(3) . . ?
N1 U1 C18 95.3(3) . . ?
N1 U1 C19 74.4(3) . . ?
N2 U1 C1 116.3(3) . . ?
N2 U1 C2 87.6(3) . . ?
N2 U1 C3 77.1(3) . . ?
N2 U1 C4 99.1(3) . . ?
N2 U1 C5 124.7(3) . . ?
N2 U1 C15 89.4(3) . . ?
N2 U1 C16 83.6(3) . . ?
N2 U1 C17 108.2(3) . . ?
N2 U1 C18 133.7(3) . . ?
N2 U1 C19 118.7(3) . . ?
N2 U1 N1 103.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.197
_oxdiff_exptl_absorpt_empirical_full_min 0.657
####################################################################### 
# 
# 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_compound11
_database_code_depnum_ccdc_archive 'CCDC 2172354'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H62 N2 Si4 U, C6 H6'
_chemical_formula_sum            'C51 H68 N2 Si4 U'
_chemical_formula_weight         1059.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1296(3)
_cell_length_b                   11.5631(3)
_cell_length_c                   20.5536(2)
_cell_angle_alpha                93.068(2)
_cell_angle_beta                 92.354(2)
_cell_angle_gamma                108.278(2)
_cell_volume                     2503.37(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25698
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.1950
_cell_measurement_theta_min      4.0020
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.426
_exptl_absorpt_coefficient_mu    10.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34664
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.584
_diffrn_reflns_theta_min         4.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 130.00   0.50    0.08    --  104.75  30.00 150.00   52
  2  ω    144.00 178.00   0.50    0.08    --  104.75  30.00 150.00   68
  3  ω     70.00  95.00   0.50    0.05    --   46.95 134.00-140.00   50
  4  ω     90.00 116.00   0.50    0.05    --   46.95 135.00  38.00   52
  5  ω    -24.00  29.00   0.50    0.05    --  -46.95  19.00  30.00  106
  6  ω    -69.00 -30.00   0.50    0.08    -- -102.00  61.00  90.00   78
  7  ω    -60.00 -34.00   0.50    0.08    -- -102.00  61.00  60.00   52
  8  ω   -103.00 -64.00   0.50    0.08    -- -102.00  77.00   0.00   78
  9  ω    -66.00 -41.00   0.50    0.08    -- -102.00  61.00-180.00   50
 10  ω    -23.00  28.00   0.50    0.05    --  -46.95  19.00 -90.00  102
 11  ω    114.00 139.00   0.50    0.08    --  104.75 135.00  38.00   50
 12  ω    144.00 173.00   0.50    0.08    --  104.75 125.00 -30.00   58
 13  ω     92.00 178.00   0.50    0.08    --  104.75 125.00   0.00  172
 14  ω     87.00 124.00   0.50    0.08    --  104.75 125.00 -30.00   74
 15  ω     80.00 177.00   0.50    0.08    --  104.75 125.00  90.00  194
 16  ω     76.00 160.00   0.50    0.08    --  104.75 125.00-120.00  168
 17  ω     81.00 133.00   0.50    0.08    --  104.75 134.00-140.00  104
 18  ω    -24.00  21.00   0.50    0.05    --   46.95 -19.00 -30.00   90
 19  ω     38.00  66.00   0.50    0.08    --  104.75 -61.00-180.00   56
 20  ω     70.00 105.00   0.50    0.08    --  104.75 -77.00 -60.00   70
 21  ω     33.00  61.00   0.50    0.08    --  104.75 -77.00 -60.00   56
 22  ω     32.00  73.00   0.50    0.08    --  104.75 -61.00 -30.00   82
 23  ω     44.00  72.00   0.50    0.08    --  104.75 -61.00 150.00   56
 24  ω     78.00 109.00   0.50    0.08    --  104.75 -94.00   0.00   62
 25  ω     85.00 122.00   0.50    0.08    --  104.75-135.00 -26.00   74
 26  ω     58.00  83.00   0.50    0.05    --   46.95-135.00 -26.00   50
 27  ω     50.00 104.00   0.50    0.08    --  104.75 -94.00  90.00  108
 28  ω     90.00 124.00   0.50    0.08    --  104.75-134.00 152.00   68
 29  ω     38.00 106.00   0.50    0.08    --  104.75 -94.00 150.00  136
 30  ω     38.00 100.00   0.50    0.05    --   46.95-134.00 152.00  124
 31  ω    -82.00 -56.00   0.50    0.05    --  -46.95 135.00  38.00   52
 32  ω   -123.00 -87.00   0.50    0.08    -- -102.00 134.00-140.00   72
 33  ω    -80.00 -47.00   0.50    0.08    -- -102.00 134.00-140.00   66
 34  ω    -82.00 -57.00   0.50    0.05    --  -46.95 134.00-140.00   50
 35  ω   -123.00 -30.00   0.50    0.08    -- -102.00 135.00  38.00  186
 36  ω   -169.00-104.00   0.50    0.08    -- -102.00 -15.00 -90.00  130
 37  ω   -168.00-142.00   0.50    0.08    -- -102.00 -61.00-180.00   52
 38  ω   -124.00 -86.00   0.50    0.08    -- -102.00 -61.00-180.00   76
 39  ω   -118.00 -24.00   0.50    0.05    --  -46.95 -77.00 -30.00  188
 40  ω   -172.00 -89.00   0.50    0.08    -- -102.00 -45.00  30.00  166
 41  ω   -117.00 -79.00   0.50    0.05    --  -46.95-125.00   0.00   76
 42  ω   -119.00 -67.00   0.50    0.05    --  -46.95-135.00 -26.00  104
 43  ω   -174.00-149.00   0.50    0.08    -- -102.00 -94.00 -90.00   50
 44  ω   -139.00 -97.00   0.50    0.08    -- -102.00 -94.00 -90.00   84
 45  ω   -144.00-119.00   0.50    0.08    -- -102.00-135.00 -26.00   50
 46  ω    -94.00 -66.00   0.50    0.05    --  -46.95-134.00 152.00   56
 47  ω   -145.00-120.00   0.50    0.08    -- -102.00-134.00 152.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0049900000
_diffrn_orient_matrix_UB_12      0.0013064000
_diffrn_orient_matrix_UB_13      0.0748203000
_diffrn_orient_matrix_UB_21      0.1412502000
_diffrn_orient_matrix_UB_22      0.0767738000
_diffrn_orient_matrix_UB_23      0.0075296000
_diffrn_orient_matrix_UB_31      -0.0367880000
_diffrn_orient_matrix_UB_32      0.1178472000
_diffrn_orient_matrix_UB_33      0.0005454000
_diffrn_oxdiff_digest_frames     
;
011a884470229bde7ce3f3bd455b4573f0000599111
;
_diffrn_oxdiff_digest_hkl        
;
01365495b950ed6e092db1ad0c70b9696ce685
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9412
_reflns_number_total             10052
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.849
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+12.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47507(2) 0.63078(2) 0.25368(2) 0.01522(7) Uani 1 1 d . . . . .
Si1 Si 0.55812(15) 0.29595(13) 0.22939(7) 0.0204(3) Uani 1 1 d . . . . .
Si2 Si 0.62704(14) 0.72612(13) 0.07782(7) 0.0193(3) Uani 1 1 d . . . . .
Si3 Si 0.66622(14) 0.66019(14) 0.43406(7) 0.0213(3) Uani 1 1 d . . . . .
Si4 Si 0.15078(14) 0.63272(14) 0.35125(8) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.2816(4) 0.5489(4) 0.1851(2) 0.0189(9) Uani 1 1 d . . . . .
N2 N -0.0529(5) 0.3675(4) 0.0708(3) 0.0285(11) Uani 1 1 d . . . . .
C1 C 0.5873(5) 0.4597(5) 0.2102(3) 0.0188(10) Uani 1 1 d . . . . .
C2 C 0.5485(5) 0.5077(5) 0.1536(3) 0.0175(10) Uani 1 1 d . . . . .
H2 H 0.4836 0.4636 0.1234 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6222(5) 0.6321(5) 0.1493(3) 0.0194(10) Uani 1 1 d . . . . .
C4 C 0.7090(5) 0.6619(5) 0.2058(3) 0.0200(11) Uani 1 1 d . . . . .
H4 H 0.7708 0.7369 0.2164 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6848(5) 0.5587(5) 0.2425(3) 0.0195(11) Uani 1 1 d . . . . .
H5 H 0.7267 0.5558 0.2822 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6614(6) 0.2957(6) 0.3030(3) 0.0286(13) Uani 1 1 d . . . . .
H6A H 0.7470 0.3441 0.2966 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.6587 0.2135 0.3099 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.6318 0.3294 0.3404 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.6140(7) 0.2214(6) 0.1602(3) 0.0356(15) Uani 1 1 d . . . . .
H7A H 0.5589 0.2148 0.1220 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.6133 0.1414 0.1709 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.6987 0.2694 0.1518 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.3903(6) 0.2066(5) 0.2413(3) 0.0276(13) Uani 1 1 d . . . . .
H8A H 0.3608 0.2434 0.2777 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.3848 0.1243 0.2496 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.3386 0.2063 0.2027 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.7352(6) 0.6845(5) 0.0197(3) 0.0233(11) Uani 1 1 d . . . . .
H9A H 0.8180 0.7018 0.0410 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.7410 0.7313 -0.0179 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.7020 0.5991 0.0063 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.4663(6) 0.6888(6) 0.0361(3) 0.0276(12) Uani 1 1 d . . . . .
H10A H 0.4329 0.6025 0.0252 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.4720 0.7315 -0.0031 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.4111 0.7132 0.0646 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.6921(5) 0.8935(5) 0.1029(3) 0.0219(11) Uani 1 1 d . . . . .
H11A H 0.6306 0.9182 0.1265 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.7108 0.9388 0.0648 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.7682 0.9091 0.1303 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.5125(5) 0.6084(5) 0.3840(3) 0.0171(10) Uani 1 1 d . . . . .
C13 C 0.4240(5) 0.6739(5) 0.3799(3) 0.0193(11) Uani 1 1 d . . . . .
H13 H 0.4415 0.7553 0.3946 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3052(5) 0.5993(5) 0.3505(3) 0.0216(11) Uani 1 1 d . . . . .
C15 C 0.3200(5) 0.4814(5) 0.3378(3) 0.0194(10) Uani 1 1 d . . . . .
H15 H 0.2573 0.4124 0.3193 0.023 Uiso 1 1 calc R . . . .
C16 C 0.4429(5) 0.4867(5) 0.3573(3) 0.0205(11) Uani 1 1 d . . . . .
H16 H 0.4752 0.4217 0.3538 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6914(6) 0.5247(6) 0.4713(3) 0.0306(13) Uani 1 1 d . . . . .
H17A H 0.6186 0.4839 0.4945 0.046 Uiso 1 1 calc GR . . . .
H17B H 0.7651 0.5513 0.5010 0.046 Uiso 1 1 calc GR . . . .
H17C H 0.7034 0.4695 0.4375 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.8092(6) 0.7367(6) 0.3886(3) 0.0283(13) Uani 1 1 d . . . . .
H18A H 0.8431 0.6762 0.3703 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.8722 0.7933 0.4181 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.7854 0.7797 0.3542 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.6487(6) 0.7712(6) 0.4995(3) 0.0314(13) Uani 1 1 d . . . . .
H19A H 0.6374 0.8410 0.4801 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.7234 0.7966 0.5285 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.5762 0.7330 0.5235 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.0862(6) 0.5912(7) 0.4321(3) 0.0365(15) Uani 1 1 d . . . . .
H20A H 0.0674 0.5050 0.4355 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.0102 0.6128 0.4362 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.1479 0.6346 0.4662 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.1730(6) 0.7988(6) 0.3444(4) 0.0358(15) Uani 1 1 d . . . . .
H21A H 0.2278 0.8455 0.3802 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.0923 0.8124 0.3452 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.2104 0.8237 0.3040 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.0346(6) 0.5415(6) 0.2852(3) 0.0313(13) Uani 1 1 d . . . . .
H22A H 0.0405 0.5881 0.2475 0.047 Uiso 1 1 calc GR . . . .
H22B H -0.0496 0.5220 0.3002 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.0530 0.4675 0.2739 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.6071(5) 0.9536(5) 0.3313(3) 0.0194(11) Uani 1 1 d . . . . .
C24 C 0.5015(6) 0.9802(5) 0.3542(3) 0.0262(12) Uani 1 1 d . . . . .
H24 H 0.4237 0.9499 0.3306 0.031 Uiso 1 1 calc R . . . .
C25 C 0.5121(7) 1.0515(6) 0.4119(3) 0.0364(16) Uani 1 1 d . . . . .
H25 H 0.4406 1.0668 0.4271 0.044 Uiso 1 1 calc R . . . .
C26 C 0.6262(8) 1.0997(6) 0.4470(3) 0.0368(16) Uani 1 1 d . . . . .
H26 H 0.6323 1.1469 0.4858 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7330(7) 1.0770(6) 0.4236(3) 0.0351(15) Uani 1 1 d . . . . .
H27 H 0.8113 1.1107 0.4464 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7235(6) 1.0045(5) 0.3665(3) 0.0267(12) Uani 1 1 d . . . . .
H28 H 0.7953 0.9897 0.3515 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5974(5) 0.8778(5) 0.2692(3) 0.0206(11) Uani 1 1 d . . . . .
H29 H 0.6751 0.9029 0.2456 0.025 Uiso 1 1 calc R . . . .
C30 C 0.4887(5) 0.8463(5) 0.2281(3) 0.0197(11) Uani 1 1 d . . . . .
C31 C 0.3826(5) 0.7831(5) 0.2013(3) 0.0181(10) Uani 1 1 d . . . . .
C32 C 0.2671(5) 0.7441(5) 0.1636(3) 0.0184(10) Uani 1 1 d . . . . .
C33 C 0.2200(6) 0.8351(5) 0.1332(3) 0.0214(11) Uani 1 1 d . . . . .
C34 C 0.3068(6) 0.9390(5) 0.1096(3) 0.0245(12) Uani 1 1 d . . . . .
H34 H 0.3930 0.9492 0.1142 0.029 Uiso 1 1 calc R . . . .
C35 C 0.2670(6) 1.0270(5) 0.0796(3) 0.0259(12) Uani 1 1 d . . . . .
H35 H 0.3266 1.0949 0.0648 0.031 Uiso 1 1 calc R . . . .
C36 C 0.1387(6) 1.0139(5) 0.0716(3) 0.0272(12) Uani 1 1 d . . . . .
H36 H 0.1118 1.0715 0.0506 0.033 Uiso 1 1 calc R . . . .
C37 C 0.0510(6) 0.9130(5) 0.0955(3) 0.0283(13) Uani 1 1 d . . . . .
H37 H -0.0350 0.9038 0.0910 0.034 Uiso 1 1 calc R . . . .
C38 C 0.0913(5) 0.8262(5) 0.1259(3) 0.0229(11) Uani 1 1 d . . . . .
H38 H 0.0312 0.7601 0.1419 0.028 Uiso 1 1 calc R . . . .
C39 C 0.2126(5) 0.6154(5) 0.1546(3) 0.0198(11) Uani 1 1 d . . . . .
C40 C 0.1011(6) 0.5531(5) 0.1159(3) 0.0237(11) Uani 1 1 d . . . . .
H40 H 0.0567 0.5985 0.0955 0.028 Uiso 1 1 calc R . . . .
C41 C 0.0551(5) 0.4266(5) 0.1072(3) 0.0214(11) Uani 1 1 d . . . . .
C42 C 0.1291(5) 0.3606(5) 0.1385(3) 0.0194(10) Uani 1 1 d . . . . .
H42 H 0.1049 0.2758 0.1334 0.023 Uiso 1 1 calc R . . . .
C43 C 0.2355(5) 0.4259(5) 0.1757(3) 0.0176(10) Uani 1 1 d . . . . .
H43 H 0.2805 0.3817 0.1967 0.021 Uiso 1 1 calc R . . . .
C44 C -0.1406(6) 0.4336(5) 0.0536(3) 0.0275(13) Uani 1 1 d . . . . .
H44A H -0.1652 0.4671 0.0927 0.041 Uiso 1 1 calc GR . . . .
H44B H -0.2145 0.3787 0.0300 0.041 Uiso 1 1 calc GR . . . .
H44C H -0.0999 0.4985 0.0269 0.041 Uiso 1 1 calc GR . . . .
C45 C -0.0969(6) 0.2354(5) 0.0604(3) 0.0273(12) Uani 1 1 d . . . . .
H45A H -0.0289 0.2079 0.0460 0.041 Uiso 1 1 calc GR . . . .
H45B H -0.1660 0.2108 0.0278 0.041 Uiso 1 1 calc GR . . . .
H45C H -0.1250 0.2001 0.1005 0.041 Uiso 1 1 calc GR . . . .
C46 C 1.0514(7) 0.8118(7) 0.7329(4) 0.0383(15) Uani 1 1 d . . . . .
H46 H 1.1015 0.7778 0.7579 0.046 Uiso 1 1 calc R . . . .
C47 C 1.0163(7) 0.7689(7) 0.6690(4) 0.0406(16) Uani 1 1 d . . . . .
H47 H 1.0442 0.7075 0.6506 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9391(7) 0.8175(6) 0.6321(4) 0.0421(17) Uani 1 1 d . . . . .
H48 H 0.9131 0.7872 0.5893 0.051 Uiso 1 1 calc R . . . .
C49 C 0.9013(8) 0.9110(7) 0.6595(4) 0.0454(18) Uani 1 1 d . . . . .
H49 H 0.8518 0.9455 0.6344 0.054 Uiso 1 1 calc R . . . .
C50 C 0.9362(8) 0.9541(7) 0.7240(4) 0.0434(17) Uani 1 1 d . . . . .
H50 H 0.9082 1.0154 0.7425 0.052 Uiso 1 1 calc R . . . .
C51 C 1.0125(7) 0.9057(6) 0.7606(4) 0.0395(16) Uani 1 1 d . . . . .
H51 H 1.0379 0.9355 0.8036 0.047 Uiso 1 1 calc R . . . .


_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 2.419(4) . ?
U1 C2 2.735(5) . ?
U1 C3 2.749(5) . ?
U1 C4 2.745(5) . ?
U1 C5 2.728(5) . ?
U1 C12 2.732(5) . ?
U1 C13 2.732(5) . ?
U1 C14 2.761(6) . ?
U1 C16 2.741(5) . ?
U1 C29 2.747(5) . ?
U1 C30 2.533(5) . ?
U1 C31 2.563(5) . ?
Si1 C1 1.885(5) . ?
Si1 C6 1.863(6) . ?
Si1 C7 1.852(6) . ?
Si1 C8 1.863(6) . ?
Si2 C3 1.867(6) . ?
Si2 C9 1.878(6) . ?
Si2 C10 1.864(6) . ?
Si2 C11 1.876(5) . ?
Si3 C12 1.869(6) . ?
Si3 C17 1.872(6) . ?
Si3 C18 1.874(7) . ?
Si3 C19 1.867(6) . ?
Si4 C14 1.877(6) . ?
Si4 C20 1.864(7) . ?
Si4 C21 1.872(6) . ?
Si4 C22 1.864(7) . ?
N1 C39 1.398(7) . ?
N1 C43 1.352(7) . ?
N2 C41 1.351(8) . ?
N2 C44 1.460(7) . ?
N2 C45 1.451(8) . ?
C1 C2 1.423(7) . ?
C1 C5 1.417(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.425(7) . ?
C3 C4 1.434(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(7) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.421(7) . ?
C12 C16 1.442(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.421(8) . ?
C14 C15 1.435(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.398(8) . ?
C23 C28 1.395(8) . ?
C23 C29 1.489(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9800 . ?
C29 C30 1.386(8) . ?
C30 C31 1.262(8) . ?
C31 C32 1.405(8) . ?
C32 C33 1.470(7) . ?
C32 C39 1.419(7) . ?
C33 C34 1.409(8) . ?
C33 C38 1.406(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.409(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(8) . ?
C41 C42 1.441(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.365(8) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.375(11) . ?
C46 C51 1.392(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(11) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.374(11) . ?
C51 H51 0.9300 . ?

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 C2 77.56(16) . . ?
N1 U1 C3 91.90(16) . . ?
N1 U1 C4 121.83(16) . . ?
N1 U1 C5 124.55(16) . . ?
N1 U1 C12 128.38(16) . . ?
N1 U1 C13 111.05(16) . . ?
N1 U1 C14 81.90(16) . . ?
N1 U1 C16 105.20(16) . . ?
N1 U1 C29 120.93(15) . . ?
N1 U1 C30 90.85(16) . . ?
N1 U1 C31 62.37(16) . . ?
C2 U1 C3 30.11(15) . . ?
C2 U1 C4 48.99(16) . . ?
C2 U1 C14 142.45(16) . . ?
C2 U1 C16 106.75(15) . . ?
C2 U1 C29 115.99(16) . . ?
C3 U1 C14 172.07(17) . . ?
C4 U1 C3 30.26(16) . . ?
C4 U1 C14 154.60(16) . . ?
C4 U1 C29 75.10(16) . . ?
C5 U1 C2 48.76(16) . . ?
C5 U1 C3 49.75(16) . . ?
C5 U1 C4 29.77(16) . . ?
C5 U1 C12 84.36(16) . . ?
C5 U1 C13 113.63(16) . . ?
C5 U1 C14 130.78(16) . . ?
C5 U1 C16 81.89(16) . . ?
C5 U1 C29 97.51(16) . . ?
C12 U1 C2 126.35(15) . . ?
C12 U1 C3 132.89(16) . . ?
C12 U1 C4 104.00(16) . . ?
C12 U1 C14 50.62(16) . . ?
C12 U1 C16 30.56(16) . . ?
C12 U1 C29 91.06(16) . . ?
C13 U1 C2 155.09(15) . . ?
C13 U1 C3 156.95(16) . . ?
C13 U1 C4 127.07(16) . . ?
C13 U1 C12 30.15(15) . . ?
C13 U1 C14 29.99(17) . . ?
C13 U1 C16 48.91(16) . . ?
C13 U1 C29 80.54(16) . . ?
C16 U1 C3 128.52(16) . . ?
C16 U1 C4 110.21(16) . . ?
C16 U1 C14 49.55(16) . . ?
C16 U1 C29 121.61(16) . . ?
C29 U1 C3 85.89(16) . . ?
C29 U1 C14 101.52(17) . . ?
C30 U1 C2 112.45(16) . . ?
C30 U1 C3 86.13(17) . . ?
C30 U1 C4 90.32(17) . . ?
C30 U1 C5 118.78(17) . . ?
C30 U1 C12 112.74(16) . . ?
C30 U1 C13 91.23(16) . . ?
C30 U1 C14 98.85(17) . . ?
C30 U1 C16 140.01(17) . . ?
C30 U1 C29 30.08(17) . . ?
C30 U1 C31 28.67(18) . . ?
C31 U1 C2 106.43(16) . . ?
C31 U1 C3 90.52(16) . . ?
C31 U1 C4 107.55(16) . . ?
C31 U1 C5 137.01(16) . . ?
C31 U1 C12 127.03(16) . . ?
C31 U1 C13 98.09(16) . . ?
C31 U1 C14 90.97(16) . . ?
C31 U1 C16 140.52(16) . . ?
C31 U1 C29 58.64(16) . . ?
C6 Si1 C1 107.7(3) . . ?
C7 Si1 C1 106.6(3) . . ?
C7 Si1 C6 107.3(3) . . ?
C7 Si1 C8 108.7(3) . . ?
C8 Si1 C1 115.7(3) . . ?
C8 Si1 C6 110.5(3) . . ?
C3 Si2 C9 106.6(2) . . ?
C3 Si2 C11 111.3(3) . . ?
C10 Si2 C3 110.6(3) . . ?
C10 Si2 C9 108.7(3) . . ?
C10 Si2 C11 110.5(3) . . ?
C11 Si2 C9 109.1(3) . . ?
C12 Si3 C17 108.6(3) . . ?
C12 Si3 C18 115.3(3) . . ?
C17 Si3 C18 108.3(3) . . ?
C19 Si3 C12 106.1(3) . . ?
C19 Si3 C17 110.0(3) . . ?
C19 Si3 C18 108.5(3) . . ?
C20 Si4 C14 106.4(3) . . ?
C20 Si4 C21 107.7(3) . . ?
C20 Si4 C22 109.3(3) . . ?
C21 Si4 C14 111.9(3) . . ?
C22 Si4 C14 112.1(3) . . ?
C22 Si4 C21 109.3(3) . . ?
C39 N1 U1 126.8(3) . . ?
C43 N1 U1 116.2(3) . . ?
C43 N1 C39 117.0(5) . . ?
C41 N2 C44 119.2(5) . . ?
C41 N2 C45 121.3(5) . . ?
C45 N2 C44 118.1(5) . . ?
Si1 C1 U1 131.1(3) . . ?
C2 C1 U1 73.3(3) . . ?
C2 C1 Si1 129.5(4) . . ?
C5 C1 U1 73.1(3) . . ?
C5 C1 Si1 123.2(4) . . ?
C5 C1 C2 105.1(5) . . ?
U1 C2 H2 115.1 . . ?
C1 C2 U1 76.8(3) . . ?
C1 C2 H2 124.5 . . ?
C1 C2 C3 111.0(5) . . ?
C3 C2 U1 75.5(3) . . ?
C3 C2 H2 124.5 . . ?
Si2 C3 U1 124.8(2) . . ?
C2 C3 U1 74.4(3) . . ?
C2 C3 Si2 127.0(4) . . ?
C2 C3 C4 105.3(5) . . ?
C4 C3 U1 74.7(3) . . ?
C4 C3 Si2 126.7(4) . . ?
U1 C4 H4 116.8 . . ?
C3 C4 U1 75.0(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 U1 74.4(3) . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 H4 125.8 . . ?
U1 C5 H5 114.1 . . ?
C1 C5 U1 77.1(3) . . ?
C1 C5 H5 124.9 . . ?
C4 C5 U1 75.8(3) . . ?
C4 C5 C1 110.1(5) . . ?
C4 C5 H5 124.9 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 127.3(2) . . ?
C13 C12 U1 74.9(3) . . ?
C13 C12 Si3 125.2(4) . . ?
C13 C12 C16 104.6(5) . . ?
C16 C12 U1 75.0(3) . . ?
C16 C12 Si3 128.2(4) . . ?
U1 C13 H13 116.3 . . ?
C12 C13 U1 74.9(3) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 C14 111.4(5) . . ?
C14 C13 U1 76.1(3) . . ?
C14 C13 H13 124.3 . . ?
Si4 C14 U1 129.1(3) . . ?
C13 C14 U1 73.9(3) . . ?
C13 C14 Si4 126.7(4) . . ?
C13 C14 C15 105.1(5) . . ?
C15 C14 U1 75.1(3) . . ?
C15 C14 Si4 125.9(4) . . ?
U1 C15 H15 117.3 . . ?
C14 C15 U1 74.8(3) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 U1 74.4(3) . . ?
C16 C15 C14 109.3(5) . . ?
C16 C15 H15 125.3 . . ?
U1 C16 H16 116.0 . . ?
C12 C16 U1 74.4(3) . . ?
C12 C16 H16 125.2 . . ?
C15 C16 U1 76.3(3) . . ?
C15 C16 C12 109.5(5) . . ?
C15 C16 H16 125.2 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C29 121.0(5) . . ?
C28 C23 C24 118.3(5) . . ?
C28 C23 C29 120.6(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
U1 C29 H29 112.6 . . ?
C23 C29 U1 124.3(4) . . ?
C23 C29 H29 112.6 . . ?
C30 C29 U1 66.4(3) . . ?
C30 C29 C23 120.7(5) . . ?
C30 C29 H29 112.6 . . ?
C29 C30 U1 83.5(3) . . ?
C31 C30 U1 76.9(3) . . ?
C31 C30 C29 159.4(6) . . ?
C30 C31 U1 74.4(3) . . ?
C30 C31 C32 163.7(5) . . ?
C32 C31 U1 121.6(4) . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 C39 114.1(5) . . ?
C39 C32 C33 126.3(5) . . ?
C34 C33 C32 119.6(5) . . ?
C38 C33 C32 124.1(5) . . ?
C38 C33 C34 116.3(5) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(5) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.0(5) . . ?
C37 C38 H38 119.0 . . ?
N1 C39 C32 115.0(5) . . ?
N1 C39 C40 119.6(5) . . ?
C40 C39 C32 125.3(5) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.5(5) . . ?
C41 C40 H40 118.7 . . ?
N2 C41 C40 122.2(5) . . ?
N2 C41 C42 121.2(5) . . ?
C40 C41 C42 116.6(5) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 C41 118.1(5) . . ?
C43 C42 H42 120.9 . . ?
N1 C43 C42 126.1(5) . . ?
N1 C43 H43 116.9 . . ?
C42 C43 H43 116.9 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C51 120.5(7) . . ?
C51 C46 H46 119.7 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.9(7) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(7) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(7) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(7) . . ?
C51 C50 H50 120.1 . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.6(8) . . ?
C50 C51 H51 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_compound18
_database_code_depnum_ccdc_archive 'CCDC 2172351'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H72 S2 Si4 U, 2(C6 H6)'
_chemical_formula_sum            'C76 H84 S2 Si4 U'
_chemical_formula_weight         1411.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1S1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5008(3)
_cell_length_b                   14.1759(3)
_cell_length_c                   19.8061(4)
_cell_angle_alpha                86.336(2)
_cell_angle_beta                 88.711(2)
_cell_angle_gamma                78.197(2)
_cell_volume                     3428.45(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24037
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2380
_cell_measurement_theta_min      4.1710
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    8.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49912
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.544
_diffrn_reflns_theta_min         3.612
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 172.00   0.50    0.80    --  104.75  45.00 -90.00  158
  2  ω    104.00 170.00   0.50    0.80    --  104.75  30.00 -30.00  132
  3  ω    151.00 176.00   0.50    0.80    --  104.75  15.00 120.00   50
  4  ω     93.00 142.00   0.50    0.80    --  104.75  15.00 120.00   98
  5  ω     78.00 108.00   0.50    0.80    --  104.75 -94.00 -30.00   60
  6  ω     44.00  70.00   0.50    0.30    --   46.95-142.00 -67.00   52
  7  ω     32.00 120.00   0.50    0.80    --  104.75-142.00 -67.00  176
  8  ω     32.00 116.00   0.50    0.80    --  104.75-125.00 -60.00  168
  9  ω     43.00  68.00   0.50    0.30    --   46.95-128.00 103.00   50
 10  ω     60.00 101.00   0.50    0.80    --  104.75 -94.00 -60.00   82
 11  ω     39.00  66.00   0.50    0.80    --  104.75 -94.00 -30.00   54
 12  ω     50.00 116.00   0.50    0.80    --  104.75-128.00 103.00  132
 13  ω     56.00 104.00   0.50    0.80    --  104.75 -94.00 150.00   96
 14  ω     74.00 107.00   0.50    0.80    --  104.75 -94.00  90.00   66
 15  ω     60.00 105.00   0.50    0.80    --  104.75 -77.00  60.00   90
 16  ω    -26.00  27.00   0.50    0.30    --   46.95 -19.00 -90.00  106
 17  ω     35.00  61.00   0.50    0.80    --  104.75 -61.00 -30.00   52
 18  ω     32.00  72.00   0.50    0.80    --  104.75 -61.00 120.00   80
 19  ω     37.00  72.00   0.50    0.80    --  104.75 -61.00 150.00   70
 20  ω     83.00 108.00   0.50    0.30    --   46.95 142.00 -11.00   50
 21  ω     96.00 121.00   0.50    0.80    --  104.75 142.00 -11.00   50
 22  ω     82.00 127.00   0.50    0.80    --  104.75 128.00 178.00   90
 23  ω    -95.00 -44.00   0.50    0.30    --  -46.95 128.00 178.00  102
 24  ω   -116.00 -29.00   0.50    0.80    -- -102.00 128.00 178.00  174
 25  ω    -98.00 -62.00   0.50    0.30    --  -46.95 142.00 -11.00   72
 26  ω   -129.00 -29.00   0.50    0.80    -- -102.00 142.00 -11.00  200
 27  ω    -69.00 -33.00   0.50    0.80    -- -102.00  61.00   0.00   72
 28  ω    -68.00 -32.00   0.50    0.80    -- -102.00  61.00 120.00   72
 29  ω    -67.00 -30.00   0.50    0.80    -- -102.00  61.00 150.00   74
 30  ω    -65.00 -40.00   0.50    0.80    -- -102.00  61.00  30.00   50
 31  ω    -65.00 -29.00   0.50    0.80    -- -102.00  61.00 -30.00   72
 32  ω    -69.00 -44.00   0.50    0.80    -- -102.00  61.00-150.00   50
 33  ω    -24.00  28.00   0.50    0.30    --  -46.95  19.00-180.00  104
 34  ω    -23.00  26.00   0.50    0.30    --  -46.95  19.00 -90.00   98
 35  ω   -119.00 -25.00   0.50    0.30    --  -46.95 -77.00 120.00  188
 36  ω   -173.00 -79.00   0.50    0.80    -- -102.00 -77.00 -60.00  188
 37  ω   -138.00-100.00   0.50    0.80    -- -102.00 -45.00 120.00   76
 38  ω   -157.00 -89.00   0.50    0.80    -- -102.00 -15.00 150.00  136
 39  ω   -126.00 -82.00   0.50    0.80    -- -102.00 -94.00  60.00   88
 40  ω   -103.00 -77.00   0.50    0.80    -- -102.00-128.00 103.00   52
 41  ω   -173.00-148.00   0.50    0.80    -- -102.00 -94.00  60.00   50
 42  ω   -175.00 -86.00   0.50    0.80    -- -102.00 -94.00-120.00  178
 43  ω   -119.00 -67.00   0.50    0.30    --  -46.95-142.00 -67.00  104
 44  ω    -98.00 -73.00   0.50    0.30    --  -46.95-125.00-120.00   50
 45  ω    -98.00 -71.00   0.50    0.30    --  -46.95-128.00 103.00   54
 46  ω   -112.00 -78.00   0.50    0.30    --  -46.95-125.00 120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0710997000
_diffrn_orient_matrix_UB_12      -0.0261071000
_diffrn_orient_matrix_UB_13      0.0600758000
_diffrn_orient_matrix_UB_21      -0.0789011000
_diffrn_orient_matrix_UB_22      -0.0294786000
_diffrn_orient_matrix_UB_23      -0.0495035000
_diffrn_orient_matrix_UB_31      0.0676123000
_diffrn_orient_matrix_UB_32      -0.1040227000
_diffrn_orient_matrix_UB_33      0.0040051000
_diffrn_oxdiff_digest_frames     
;
0133186649660b3e296f2acd04afd58218043344257
;
_diffrn_oxdiff_digest_hkl        
;
010281737d31b612f03ca3b2acfb7bd1c819a3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12595
_reflns_number_total             13809
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.056
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+6.1357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C43(H43), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.71793(2) 0.28916(2) 0.79297(2) 0.02301(7) Uani 1 1 d . . . . .
S1 S 0.57671(9) 0.42540(8) 0.72578(6) 0.0253(2) Uani 1 1 d . . . . .
S2 S 0.87047(9) 0.20252(8) 0.70995(6) 0.0279(2) Uani 1 1 d . . . . .
Si1 Si 1.01675(12) 0.23888(11) 0.90048(8) 0.0355(3) Uani 1 1 d . . . . .
Si2 Si 0.73975(12) 0.59005(9) 0.79494(7) 0.0299(3) Uani 1 1 d . . . . .
Si3 Si 0.49421(12) 0.29795(10) 0.95528(7) 0.0324(3) Uani 1 1 d . . . . .
Si4 Si 0.79430(12) -0.01226(9) 0.82380(7) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.8860(4) 0.3185(4) 0.8709(3) 0.0322(11) Uani 1 1 d . . . . .
C2 C 0.8732(4) 0.3953(4) 0.8190(2) 0.0264(9) Uani 1 1 d . . . . .
H2 H 0.9240 0.4014 0.7848 0.032 Uiso 1 1 calc R . . . .
C3 C 0.7719(4) 0.4608(3) 0.8272(2) 0.0278(10) Uani 1 1 d . . . . .
C4 C 0.7209(4) 0.4235(4) 0.8853(2) 0.0307(10) Uani 1 1 d . . . . .
H4 H 0.6526 0.4505 0.9028 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7911(4) 0.3392(4) 0.9116(2) 0.0301(10) Uani 1 1 d . . . . .
H5 H 0.7769 0.3025 0.9501 0.036 Uiso 1 1 calc R . . . .
C6 C 1.0867(6) 0.3175(6) 0.9483(4) 0.0592(18) Uani 1 1 d . . . . .
H6A H 1.1109 0.3640 0.9174 0.089 Uiso 1 1 calc GR . . . .
H6B H 1.1486 0.2785 0.9714 0.089 Uiso 1 1 calc GR . . . .
H6C H 1.0368 0.3504 0.9807 0.089 Uiso 1 1 calc GR . . . .
C7 C 1.1066(5) 0.1897(4) 0.8293(3) 0.0416(13) Uani 1 1 d . . . . .
H7A H 1.0736 0.1449 0.8069 0.062 Uiso 1 1 calc GR . . . .
H7B H 1.1765 0.1573 0.8466 0.062 Uiso 1 1 calc GR . . . .
H7C H 1.1160 0.2417 0.7977 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.9828(6) 0.1422(5) 0.9612(3) 0.0486(15) Uani 1 1 d . . . . .
H8A H 0.9462 0.1711 1.0001 0.073 Uiso 1 1 calc GR . . . .
H8B H 1.0489 0.0984 0.9749 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.9360 0.1077 0.9395 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.8075(6) 0.6511(5) 0.8573(4) 0.0520(16) Uani 1 1 d . . . . .
H9A H 0.7778 0.6408 0.9017 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.7949 0.7191 0.8452 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.8847 0.6249 0.8572 0.078 Uiso 1 1 calc GR . . . .
C10 C 0.5900(5) 0.6409(4) 0.7965(3) 0.0424(13) Uani 1 1 d . . . . .
H10A H 0.5553 0.6145 0.7615 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.5775 0.7098 0.7891 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.5601 0.6245 0.8397 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.8016(5) 0.6079(4) 0.7102(3) 0.0379(12) Uani 1 1 d . . . . .
H11A H 0.8795 0.5869 0.7127 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.7839 0.6750 0.6955 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.7733 0.5709 0.6785 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.5790(4) 0.2291(3) 0.8880(2) 0.0250(9) Uani 1 1 d . . . . .
C13 C 0.6761(4) 0.1584(3) 0.8938(3) 0.0302(10) Uani 1 1 d . . . . .
H13 H 0.7219 0.1482 0.9311 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6945(4) 0.1042(3) 0.8344(2) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.6053(4) 0.1448(3) 0.7910(3) 0.0294(10) Uani 1 1 d . . . . .
H15 H 0.5948 0.1253 0.7481 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5358(4) 0.2194(4) 0.8239(3) 0.0299(10) Uani 1 1 d . . . . .
H16 H 0.4714 0.2566 0.8062 0.036 Uiso 1 1 calc R . . . .
C17 C 0.4062(5) 0.4098(4) 0.9158(3) 0.0463(14) Uani 1 1 d . . . . .
H17A H 0.4515 0.4522 0.8971 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.3582 0.4418 0.9495 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.3637 0.3927 0.8804 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.5768(6) 0.3274(5) 1.0248(3) 0.0464(14) Uani 1 1 d . . . . .
H18A H 0.6253 0.2698 1.0419 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.5290 0.3540 1.0605 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.6186 0.3738 1.0079 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.4060(5) 0.2170(4) 0.9927(3) 0.0443(14) Uani 1 1 d . . . . .
H19A H 0.3645 0.1980 0.9576 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.3571 0.2504 1.0254 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.4509 0.1606 1.0144 0.066 Uiso 1 1 calc GR . . . .
C20 C 0.7825(5) -0.0869(4) 0.9041(3) 0.0412(13) Uani 1 1 d . . . . .
H20A H 0.7959 -0.0521 0.9420 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.8352 -0.1465 0.9035 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.7103 -0.1003 0.9079 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.9416(5) -0.0044(4) 0.8134(3) 0.0431(13) Uani 1 1 d . . . . .
H21A H 0.9554 0.0156 0.7673 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.9869 -0.0665 0.8245 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.9580 0.0418 0.8429 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.7493(5) -0.0683(4) 0.7497(3) 0.0459(14) Uani 1 1 d . . . . .
H22A H 0.6775 -0.0810 0.7584 0.069 Uiso 1 1 calc GR . . . .
H22B H 0.7995 -0.1277 0.7422 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.7476 -0.0250 0.7102 0.069 Uiso 1 1 calc GR . . . .
C23 C 0.5695(4) 0.3265(3) 0.6769(2) 0.0217(9) Uani 1 1 d . . . . .
C25 C 0.6597(4) 0.1887(3) 0.6142(2) 0.0242(9) Uani 1 1 d . . . . .
H25 H 0.6796 0.1431 0.6533 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5592(4) 0.1606(3) 0.6081(2) 0.0251(9) Uani 1 1 d . . . . .
C27 C 0.4623(4) 0.2205(3) 0.6317(2) 0.0261(9) Uani 1 1 d . . . . .
C28 C 0.4654(4) 0.3042(3) 0.6636(2) 0.0242(9) Uani 1 1 d . . . . .
C29 C 0.3637(4) 0.3752(3) 0.6784(2) 0.0247(9) Uani 1 1 d . . . . .
C30 C 0.2874(4) 0.3590(4) 0.7278(3) 0.0316(10) Uani 1 1 d . . . . .
H30 H 0.3006 0.3017 0.7547 0.038 Uiso 1 1 calc R . . . .
C31 C 0.1921(5) 0.4267(4) 0.7375(3) 0.0375(12) Uani 1 1 d . . . . .
H31 H 0.1430 0.4153 0.7716 0.045 Uiso 1 1 calc R . . . .
C32 C 0.1699(4) 0.5108(4) 0.6969(3) 0.0376(12) Uani 1 1 d . . . . .
H32 H 0.1053 0.5556 0.7029 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2440(5) 0.5284(4) 0.6472(3) 0.0378(12) Uani 1 1 d . . . . .
H33 H 0.2293 0.5851 0.6197 0.045 Uiso 1 1 calc R . . . .
C34 C 0.3406(4) 0.4613(4) 0.6383(3) 0.0314(10) Uani 1 1 d . . . . .
H34 H 0.3905 0.4741 0.6052 0.038 Uiso 1 1 calc R . . . .
C35 C 0.3536(4) 0.1990(3) 0.6150(3) 0.0277(10) Uani 1 1 d . . . . .
C36 C 0.2931(5) 0.1531(5) 0.6604(3) 0.0436(13) Uani 1 1 d . . . . .
H36 H 0.3214 0.1302 0.7027 0.052 Uiso 1 1 calc R . . . .
C37 C 0.1894(5) 0.1408(5) 0.6429(4) 0.0512(16) Uani 1 1 d . . . . .
H37 H 0.1480 0.1110 0.6739 0.061 Uiso 1 1 calc R . . . .
C38 C 0.1486(5) 0.1730(4) 0.5796(4) 0.0490(16) Uani 1 1 d . . . . .
H38 H 0.0789 0.1658 0.5684 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2094(5) 0.2151(4) 0.5331(4) 0.0462(15) Uani 1 1 d . . . . .
H39 H 0.1826 0.2344 0.4899 0.055 Uiso 1 1 calc R . . . .
C40 C 0.3114(5) 0.2289(4) 0.5510(3) 0.0374(12) Uani 1 1 d . . . . .
H40 H 0.3524 0.2586 0.5197 0.045 Uiso 1 1 calc R . . . .
C41 C 0.5561(4) 0.0693(3) 0.5785(2) 0.0282(10) Uani 1 1 d . . . . .
H41 H 0.4903 0.0482 0.5790 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6439(4) 0.0151(3) 0.5509(2) 0.0284(10) Uani 1 1 d . . . . .
H42 H 0.6396 -0.0459 0.5379 0.034 Uiso 1 1 calc R . . . .
C43 C 0.7474(4) 0.0483(3) 0.5401(3) 0.0283(10) Uani 1 1 d . . . . .
H43 H 0.8141 -0.0020 0.5395 0.034 Uiso 1 1 calc R . . . .
C44 C 0.7551(4) 0.1413(3) 0.5753(3) 0.0292(10) Uani 1 1 d . . . . .
H44 H 0.8267 0.1430 0.5939 0.035 Uiso 1 1 calc R . . . .
C45 C 0.7497(4) 0.1421(3) 0.4977(2) 0.0273(10) Uani 1 1 d . . . . .
C46 C 0.6494(4) 0.1928(4) 0.4595(3) 0.0312(10) Uani 1 1 d . . . . .
C47 C 0.6050(4) 0.2893(4) 0.4668(3) 0.0354(11) Uani 1 1 d . . . . .
H47 H 0.6353 0.3230 0.4976 0.042 Uiso 1 1 calc R . . . .
C48 C 0.5153(4) 0.3366(4) 0.4285(3) 0.0389(13) Uani 1 1 d . . . . .
H48 H 0.4871 0.4018 0.4334 0.047 Uiso 1 1 calc R . . . .
C49 C 0.4685(5) 0.2881(5) 0.3839(3) 0.0471(15) Uani 1 1 d . . . . .
H49 H 0.4075 0.3194 0.3594 0.057 Uiso 1 1 calc R . . . .
C50 C 0.5134(5) 0.1904(5) 0.3753(3) 0.0473(15) Uani 1 1 d . . . . .
H50 H 0.4827 0.1569 0.3447 0.057 Uiso 1 1 calc R . . . .
C51 C 0.6032(5) 0.1442(4) 0.4124(3) 0.0378(12) Uani 1 1 d . . . . .
H51 H 0.6333 0.0797 0.4060 0.045 Uiso 1 1 calc R . . . .
C52 C 0.8544(4) 0.1512(4) 0.4609(2) 0.0295(10) Uani 1 1 d . . . . .
C53 C 0.9122(5) 0.0770(4) 0.4235(3) 0.0348(11) Uani 1 1 d . . . . .
H53 H 0.8887 0.0189 0.4232 0.042 Uiso 1 1 calc R . . . .
C54 C 1.0049(5) 0.0894(4) 0.3867(3) 0.0363(12) Uani 1 1 d . . . . .
H54 H 1.0435 0.0392 0.3624 0.044 Uiso 1 1 calc R . . . .
C55 C 1.0398(4) 0.1752(4) 0.3862(3) 0.0373(12) Uani 1 1 d . . . . .
H55 H 1.1017 0.1831 0.3614 0.045 Uiso 1 1 calc R . . . .
C56 C 0.9828(5) 0.2498(4) 0.4226(3) 0.0364(12) Uani 1 1 d . . . . .
H56 H 1.0056 0.3084 0.4218 0.044 Uiso 1 1 calc R . . . .
C57 C 0.8912(4) 0.2370(4) 0.4605(2) 0.0305(10) Uani 1 1 d . . . . .
H57 H 0.8542 0.2867 0.4859 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6676(4) 0.2684(3) 0.6525(2) 0.0246(9) Uani 1 1 d . . . . .
C59 C 0.7745(4) 0.2924(3) 0.6658(2) 0.0259(9) Uani 1 1 d . . . . .
C60 C 0.8097(4) 0.3719(3) 0.6260(2) 0.0258(9) Uani 1 1 d . . . . .
C61 C 0.7379(4) 0.4350(4) 0.5825(2) 0.0279(10) Uani 1 1 d . . . . .
H61 H 0.6660 0.4276 0.5797 0.033 Uiso 1 1 calc R . . . .
C62 C 0.7716(5) 0.5078(4) 0.5438(3) 0.0339(11) Uani 1 1 d . . . . .
H62 H 0.7221 0.5492 0.5156 0.041 Uiso 1 1 calc R . . . .
C63 C 0.8788(5) 0.5204(4) 0.5464(3) 0.0357(12) Uani 1 1 d . . . . .
H63 H 0.9016 0.5691 0.5198 0.043 Uiso 1 1 calc R . . . .
C64 C 0.9517(5) 0.4584(4) 0.5899(3) 0.0348(11) Uani 1 1 d . . . . .
H64 H 1.0233 0.4667 0.5924 0.042 Uiso 1 1 calc R . . . .
C65 C 0.9190(4) 0.3852(4) 0.6290(3) 0.0317(10) Uani 1 1 d . . . . .
H65 H 0.9688 0.3444 0.6574 0.038 Uiso 1 1 calc R . . . .
C66 C 0.4278(5) 0.0054(4) 0.8788(3) 0.0438(13) Uani 1 1 d . . . . .
H66 H 0.4830 0.0372 0.8890 0.053 Uiso 1 1 calc R . . . .
C67 C 0.4190(6) -0.0245(5) 0.8143(4) 0.0524(16) Uani 1 1 d . . . . .
H67 H 0.4684 -0.0120 0.7808 0.063 Uiso 1 1 calc R . . . .
C68 C 0.3384(7) -0.0723(5) 0.7991(4) 0.0568(17) Uani 1 1 d . . . . .
H68 H 0.3340 -0.0927 0.7558 0.068 Uiso 1 1 calc R . . . .
C69 C 0.2635(5) -0.0901(4) 0.8488(3) 0.0455(14) Uani 1 1 d . . . . .
H69 H 0.2083 -0.1219 0.8388 0.055 Uiso 1 1 calc R . . . .
C70 C 0.2717(5) -0.0601(4) 0.9132(3) 0.0442(14) Uani 1 1 d . . . . .
H70 H 0.2220 -0.0718 0.9468 0.053 Uiso 1 1 calc R . . . .
C71 C 0.3532(6) -0.0130(4) 0.9275(3) 0.0448(14) Uani 1 1 d . . . . .
H71 H 0.3582 0.0070 0.9709 0.054 Uiso 1 1 calc R . . . .
C72 C 0.2907(5) 0.6440(5) 0.8152(4) 0.0543(17) Uani 1 1 d . . . . .
H72 H 0.3587 0.6078 0.8281 0.065 Uiso 1 1 calc R . . . .
C73 C 0.2792(6) 0.6959(5) 0.7536(3) 0.0470(14) Uani 1 1 d . . . . .
H73 H 0.3399 0.6960 0.7256 0.056 Uiso 1 1 calc R . . . .
C74 C 0.1783(6) 0.7475(4) 0.7332(3) 0.0471(15) Uani 1 1 d . . . . .
H74 H 0.1709 0.7820 0.6915 0.056 Uiso 1 1 calc R . . . .
C75 C 0.0885(6) 0.7480(5) 0.7747(4) 0.0537(17) Uani 1 1 d . . . . .
H75 H 0.0200 0.7815 0.7607 0.064 Uiso 1 1 calc R . . . .
C76 C 0.1008(6) 0.6983(6) 0.8375(4) 0.0571(17) Uani 1 1 d . . . . .
H76 H 0.0406 0.7004 0.8663 0.069 Uiso 1 1 calc R . . . .
C77 C 0.2015(7) 0.6456(6) 0.8577(4) 0.065(2) Uani 1 1 d . . . . .
H77 H 0.2092 0.6115 0.8996 0.077 Uiso 1 1 calc R . . . .


_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 S1 2.6458(11) . ?
U1 S2 2.6471(12) . ?
U1 C1 2.749(5) . ?
U1 C2 2.763(5) . ?
U1 C4 2.729(5) . ?
U1 C5 2.727(5) . ?
U1 C12 2.744(5) . ?
U1 C13 2.753(5) . ?
U1 C14 2.768(5) . ?
U1 C15 2.714(5) . ?
U1 C16 2.705(5) . ?
U1 C59 2.601(5) . ?
S1 C23 1.771(5) . ?
S2 C59 1.762(5) . ?
Si1 C1 1.869(5) . ?
Si1 C6 1.863(7) . ?
Si1 C7 1.863(6) . ?
Si1 C8 1.872(6) . ?
Si2 C3 1.867(5) . ?
Si2 C9 1.864(7) . ?
Si2 C10 1.863(6) . ?
Si2 C11 1.857(6) . ?
Si3 C12 1.880(5) . ?
Si3 C17 1.872(6) . ?
Si3 C18 1.857(7) . ?
Si3 C19 1.859(6) . ?
Si4 C14 1.875(5) . ?
Si4 C20 1.873(6) . ?
Si4 C21 1.873(6) . ?
Si4 C22 1.863(6) . ?
C1 C2 1.436(7) . ?
C1 C5 1.410(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(7) . ?
C3 C4 1.427(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(8) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.409(7) . ?
C12 C16 1.416(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.435(7) . ?
C14 C15 1.425(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.435(6) . ?
C23 C58 1.423(6) . ?
C25 H25 0.9800 . ?
C25 C26 1.403(7) . ?
C25 C44 1.470(7) . ?
C25 C58 1.423(7) . ?
C26 C27 1.419(7) . ?
C26 C41 1.463(7) . ?
C27 C28 1.388(7) . ?
C27 C35 1.499(7) . ?
C28 C29 1.488(7) . ?
C29 C30 1.392(7) . ?
C29 C34 1.395(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.378(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(8) . ?
C35 C40 1.390(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.397(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.332(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.472(7) . ?
C43 H43 0.9800 . ?
C43 C44 1.551(7) . ?
C43 C45 1.532(7) . ?
C44 H44 0.9800 . ?
C44 C45 1.540(7) . ?
C45 C46 1.505(7) . ?
C45 C52 1.508(7) . ?
C46 C47 1.381(8) . ?
C46 C51 1.396(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.396(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.363(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.403(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.393(7) . ?
C52 C57 1.385(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.373(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.383(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.391(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.478(7) . ?
C59 C60 1.470(6) . ?
C60 C61 1.397(7) . ?
C60 C65 1.421(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.376(7) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.397(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(7) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.384(10) . ?
C66 C71 1.377(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.372(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.391(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.383(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.371(9) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C72 C73 1.377(10) . ?
C72 C77 1.379(11) . ?
C73 H73 0.9300 . ?
C73 C74 1.377(9) . ?
C74 H74 0.9300 . ?
C74 C75 1.375(11) . ?
C75 H75 0.9300 . ?
C75 C76 1.386(11) . ?
C76 H76 0.9300 . ?
C76 C77 1.379(11) . ?
C77 H77 0.9300 . ?

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
S1 U1 S2 110.42(3) . . ?
S1 U1 C1 125.76(11) . . ?
S1 U1 C2 98.85(10) . . ?
S1 U1 C4 86.05(11) . . ?
S1 U1 C5 115.96(11) . . ?
S1 U1 C12 99.35(10) . . ?
S1 U1 C13 128.28(11) . . ?
S1 U1 C14 127.98(11) . . ?
S1 U1 C15 98.16(11) . . ?
S1 U1 C16 82.33(11) . . ?
S2 U1 C1 86.74(12) . . ?
S2 U1 C2 83.28(10) . . ?
S2 U1 C4 131.72(11) . . ?
S2 U1 C5 115.75(12) . . ?
S2 U1 C12 135.34(10) . . ?
S2 U1 C13 109.68(11) . . ?
S2 U1 C14 85.14(10) . . ?
S2 U1 C15 92.25(11) . . ?
S2 U1 C16 121.88(11) . . ?
C1 U1 C2 30.21(15) . . ?
C1 U1 C13 87.57(16) . . ?
C1 U1 C14 103.68(15) . . ?
C2 U1 C14 132.81(14) . . ?
C4 U1 C1 49.83(16) . . ?
C4 U1 C2 48.81(15) . . ?
C4 U1 C12 81.32(15) . . ?
C4 U1 C13 90.83(15) . . ?
C4 U1 C14 120.70(14) . . ?
C5 U1 C1 29.83(16) . . ?
C5 U1 C2 48.66(14) . . ?
C5 U1 C4 29.92(16) . . ?
C5 U1 C12 76.69(15) . . ?
C5 U1 C13 72.11(15) . . ?
C5 U1 C14 98.27(14) . . ?
C12 U1 C1 102.36(15) . . ?
C12 U1 C2 124.90(14) . . ?
C12 U1 C13 29.69(14) . . ?
C12 U1 C14 50.20(13) . . ?
C13 U1 C2 117.06(15) . . ?
C13 U1 C14 30.14(14) . . ?
C15 U1 C1 133.37(16) . . ?
C15 U1 C2 162.92(15) . . ?
C15 U1 C4 131.30(15) . . ?
C15 U1 C5 120.92(15) . . ?
C15 U1 C12 50.05(14) . . ?
C15 U1 C13 49.16(15) . . ?
C15 U1 C14 30.12(15) . . ?
C16 U1 C1 132.23(16) . . ?
C16 U1 C2 152.96(15) . . ?
C16 U1 C4 104.72(15) . . ?
C16 U1 C5 106.43(15) . . ?
C16 U1 C12 30.10(15) . . ?
C16 U1 C13 48.76(15) . . ?
C16 U1 C14 49.70(14) . . ?
C16 U1 C15 30.15(15) . . ?
C59 U1 S1 71.20(11) . . ?
C59 U1 S2 39.23(11) . . ?
C59 U1 C1 110.14(16) . . ?
C59 U1 C2 89.71(14) . . ?
C59 U1 C4 129.24(15) . . ?
C59 U1 C5 137.76(15) . . ?
C59 U1 C12 145.38(15) . . ?
C59 U1 C13 138.88(14) . . ?
C59 U1 C14 108.81(14) . . ?
C59 U1 C15 97.24(15) . . ?
C59 U1 C16 115.81(15) . . ?
C23 S1 U1 80.78(14) . . ?
C59 S2 U1 68.97(16) . . ?
C1 Si1 C8 108.3(3) . . ?
C6 Si1 C1 105.3(3) . . ?
C6 Si1 C8 108.1(3) . . ?
C7 Si1 C1 112.7(3) . . ?
C7 Si1 C6 109.2(3) . . ?
C7 Si1 C8 112.9(3) . . ?
C9 Si2 C3 103.1(3) . . ?
C10 Si2 C3 111.8(3) . . ?
C10 Si2 C9 108.8(3) . . ?
C11 Si2 C3 111.9(2) . . ?
C11 Si2 C9 108.6(3) . . ?
C11 Si2 C10 112.2(3) . . ?
C17 Si3 C12 109.6(3) . . ?
C18 Si3 C12 113.4(3) . . ?
C18 Si3 C17 111.0(3) . . ?
C18 Si3 C19 107.4(3) . . ?
C19 Si3 C12 106.0(2) . . ?
C19 Si3 C17 109.3(3) . . ?
C20 Si4 C14 104.8(2) . . ?
C20 Si4 C21 107.1(3) . . ?
C21 Si4 C14 116.5(2) . . ?
C22 Si4 C14 107.2(2) . . ?
C22 Si4 C20 111.2(3) . . ?
C22 Si4 C21 110.0(3) . . ?
Si1 C1 U1 133.1(2) . . ?
C2 C1 U1 75.5(3) . . ?
C2 C1 Si1 127.0(4) . . ?
C5 C1 U1 74.2(3) . . ?
C5 C1 Si1 123.7(4) . . ?
C5 C1 C2 105.3(4) . . ?
U1 C2 H2 116.8 . . ?
C1 C2 U1 74.3(3) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 U1 75.9(3) . . ?
C3 C2 C1 110.4(4) . . ?
C3 C2 H2 124.8 . . ?
Si2 C3 U1 136.6(2) . . ?
C2 C3 U1 74.4(3) . . ?
C2 C3 Si2 125.8(4) . . ?
C2 C3 C4 105.6(4) . . ?
C4 C3 U1 73.0(3) . . ?
C4 C3 Si2 123.9(4) . . ?
U1 C4 H4 114.5 . . ?
C3 C4 U1 77.0(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 U1 74.9(3) . . ?
C5 C4 C3 108.7(4) . . ?
C5 C4 H4 125.7 . . ?
U1 C5 H5 115.8 . . ?
C1 C5 U1 76.0(3) . . ?
C1 C5 H5 125.0 . . ?
C4 C5 U1 75.1(3) . . ?
C4 C5 C1 110.0(4) . . ?
C4 C5 H5 125.0 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 129.8(2) . . ?
C13 C12 U1 75.5(3) . . ?
C13 C12 Si3 129.8(4) . . ?
C13 C12 C16 105.9(4) . . ?
C16 C12 U1 73.4(3) . . ?
C16 C12 Si3 121.9(4) . . ?
U1 C13 H13 116.7 . . ?
C12 C13 U1 74.8(3) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 C14 110.6(5) . . ?
C14 C13 U1 75.5(3) . . ?
C14 C13 H13 124.7 . . ?
Si4 C14 U1 128.0(2) . . ?
C13 C14 U1 74.3(3) . . ?
C13 C14 Si4 127.2(4) . . ?
C15 C14 U1 72.8(3) . . ?
C15 C14 Si4 126.1(4) . . ?
C15 C14 C13 105.3(4) . . ?
U1 C15 H15 114.8 . . ?
C14 C15 U1 77.1(3) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 U1 74.6(3) . . ?
C16 C15 C14 108.5(4) . . ?
C16 C15 H15 125.7 . . ?
U1 C16 H16 115.1 . . ?
C12 C16 U1 76.5(3) . . ?
C12 C16 H16 125.2 . . ?
C15 C16 U1 75.3(3) . . ?
C15 C16 C12 109.6(4) . . ?
C15 C16 H16 125.2 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 U1 62.71(13) . . ?
C28 C23 U1 134.4(3) . . ?
C28 C23 S1 119.9(3) . . ?
C58 C23 U1 74.9(3) . . ?
C58 C23 S1 119.6(3) . . ?
C58 C23 C28 120.5(4) . . ?
C26 C25 H25 91.7 . . ?
C26 C25 C44 119.6(4) . . ?
C26 C25 C58 120.5(4) . . ?
C44 C25 H25 91.7 . . ?
C58 C25 H25 91.7 . . ?
C58 C25 C44 119.6(4) . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 C41 119.6(4) . . ?
C27 C26 C41 120.9(4) . . ?
C26 C27 C35 119.3(4) . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 C35 119.1(4) . . ?
C23 C28 C29 119.5(4) . . ?
C27 C28 C23 118.9(4) . . ?
C27 C28 C29 121.4(4) . . ?
C30 C29 C28 123.9(4) . . ?
C30 C29 C34 117.9(5) . . ?
C34 C29 C28 118.1(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C27 123.2(5) . . ?
C36 C35 C40 118.8(5) . . ?
C40 C35 C27 118.0(5) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(6) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(6) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.2(6) . . ?
C39 C40 H40 119.4 . . ?
C26 C41 H41 118.8 . . ?
C42 C41 C26 122.5(5) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.4(4) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 116.5 . . ?
C42 C43 C44 115.4(4) . . ?
C42 C43 C45 120.0(4) . . ?
C44 C43 H43 116.5 . . ?
C45 C43 H43 116.5 . . ?
C45 C43 C44 59.9(3) . . ?
C25 C44 C43 118.1(4) . . ?
C25 C44 H44 115.9 . . ?
C25 C44 C45 120.0(4) . . ?
C43 C44 H44 115.9 . . ?
C45 C44 C43 59.4(3) . . ?
C45 C44 H44 115.9 . . ?
C43 C45 C44 60.7(3) . . ?
C46 C45 C43 119.6(4) . . ?
C46 C45 C44 121.7(4) . . ?
C46 C45 C52 112.8(4) . . ?
C52 C45 C43 118.0(4) . . ?
C52 C45 C44 114.9(4) . . ?
C47 C46 C45 121.4(5) . . ?
C47 C46 C51 118.5(5) . . ?
C51 C46 C45 120.0(5) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(6) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.6(6) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(5) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.9(6) . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C45 121.4(5) . . ?
C57 C52 C45 119.8(4) . . ?
C57 C52 C53 118.7(5) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(5) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(5) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 119.9(5) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(5) . . ?
C57 C56 H56 120.1 . . ?
C52 C57 C56 120.9(5) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C23 C58 U1 77.0(3) . . ?
C23 C58 C59 120.3(4) . . ?
C25 C58 U1 134.3(3) . . ?
C25 C58 C23 118.5(4) . . ?
C25 C58 C59 121.2(4) . . ?
C59 C58 U1 63.1(2) . . ?
S2 C59 U1 71.80(17) . . ?
C58 C59 U1 86.5(3) . . ?
C58 C59 S2 116.6(3) . . ?
C60 C59 U1 126.9(3) . . ?
C60 C59 S2 120.7(4) . . ?
C60 C59 C58 119.9(4) . . ?
C61 C60 C59 121.3(4) . . ?
C61 C60 C65 117.9(5) . . ?
C65 C60 C59 120.8(5) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.3(5) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(5) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.6 . . ?
C62 C63 C64 118.8(5) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 H65 119.9 . . ?
C64 C65 C60 120.2(5) . . ?
C64 C65 H65 119.9 . . ?
C67 C66 H66 120.7 . . ?
C71 C66 H66 120.7 . . ?
C71 C66 C67 118.6(6) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(6) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.7(6) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.5(6) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(6) . . ?
C71 C70 H70 120.1 . . ?
C66 C71 H71 119.3 . . ?
C70 C71 C66 121.3(6) . . ?
C70 C71 H71 119.3 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C77 120.1(7) . . ?
C77 C72 H72 120.0 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(7) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 119.9(6) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(7) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.5(7) . . ?
C77 C76 H76 119.7 . . ?
C72 C77 H77 120.3 . . ?
C76 C77 C72 119.4(7) . . ?
C76 C77 H77 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 S1 C23 C28 127.7(4) . . . . ?
U1 S1 C23 C58 -50.9(3) . . . . ?
U1 S2 C59 C58 -76.3(3) . . . . ?
U1 S2 C59 C60 122.7(4) . . . . ?
U1 C1 C2 C3 68.0(4) . . . . ?
U1 C1 C5 C4 -68.2(4) . . . . ?
U1 C2 C3 Si2 -136.8(4) . . . . ?
U1 C2 C3 C4 66.8(3) . . . . ?
U1 C3 C4 C5 68.9(4) . . . . ?
U1 C4 C5 C1 68.7(4) . . . . ?
U1 C12 C13 C14 -67.7(4) . . . . ?
U1 C12 C16 C15 68.7(4) . . . . ?
U1 C13 C14 Si4 126.1(4) . . . . ?
U1 C13 C14 C15 -66.7(3) . . . . ?
U1 C14 C15 C16 -68.6(3) . . . . ?
U1 C15 C16 C12 -69.5(4) . . . . ?
U1 C23 C28 C27 -93.3(5) . . . . ?
U1 C23 C28 C29 92.3(5) . . . . ?
U1 C23 C58 C25 133.6(4) . . . . ?
U1 C23 C58 C59 -47.7(4) . . . . ?
U1 C58 C59 S2 67.6(3) . . . . ?
U1 C58 C59 C60 -131.2(4) . . . . ?
U1 C59 C60 C61 -100.5(5) . . . . ?
U1 C59 C60 C65 81.5(5) . . . . ?
S1 C23 C28 C27 -173.1(3) . . . . ?
S1 C23 C28 C29 12.6(6) . . . . ?
S1 C23 C58 U1 45.6(3) . . . . ?
S1 C23 C58 C25 179.2(3) . . . . ?
S1 C23 C58 C59 -2.1(6) . . . . ?
S2 C59 C60 C61 170.0(4) . . . . ?
S2 C59 C60 C65 -8.0(6) . . . . ?
Si1 C1 C2 U1 133.5(4) . . . . ?
Si1 C1 C2 C3 -158.5(4) . . . . ?
Si1 C1 C5 U1 -131.7(4) . . . . ?
Si1 C1 C5 C4 160.2(4) . . . . ?
Si2 C3 C4 U1 135.2(4) . . . . ?
Si2 C3 C4 C5 -155.9(4) . . . . ?
Si3 C12 C13 U1 -130.2(4) . . . . ?
Si3 C12 C13 C14 162.1(4) . . . . ?
Si3 C12 C16 U1 127.0(3) . . . . ?
Si3 C12 C16 C15 -164.3(3) . . . . ?
Si4 C14 C15 U1 -124.9(4) . . . . ?
Si4 C14 C15 C16 166.5(4) . . . . ?
C1 C2 C3 U1 -67.0(4) . . . . ?
C1 C2 C3 Si2 156.3(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C1 C5 U1 69.7(3) . . . . ?
C2 C1 C5 C4 1.5(6) . . . . ?
C2 C3 C4 U1 -67.8(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 U1 -70.3(4) . . . . ?
C3 C4 C5 C1 -1.7(6) . . . . ?
C5 C1 C2 U1 -68.8(3) . . . . ?
C5 C1 C2 C3 -0.8(6) . . . . ?
C6 Si1 C1 U1 177.6(4) . . . . ?
C6 Si1 C1 C2 71.6(5) . . . . ?
C6 Si1 C1 C5 -82.3(5) . . . . ?
C7 Si1 C1 U1 58.6(4) . . . . ?
C7 Si1 C1 C2 -47.4(5) . . . . ?
C7 Si1 C1 C5 158.7(4) . . . . ?
C8 Si1 C1 U1 -67.0(4) . . . . ?
C8 Si1 C1 C2 -173.0(5) . . . . ?
C8 Si1 C1 C5 33.1(5) . . . . ?
C9 Si2 C3 U1 175.7(4) . . . . ?
C9 Si2 C3 C2 -78.1(5) . . . . ?
C9 Si2 C3 C4 74.3(5) . . . . ?
C10 Si2 C3 U1 58.9(4) . . . . ?
C10 Si2 C3 C2 165.2(4) . . . . ?
C10 Si2 C3 C4 -42.5(5) . . . . ?
C11 Si2 C3 U1 -67.9(4) . . . . ?
C11 Si2 C3 C2 38.4(5) . . . . ?
C11 Si2 C3 C4 -169.2(4) . . . . ?
C12 C13 C14 U1 67.3(4) . . . . ?
C12 C13 C14 Si4 -166.6(4) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C12 C16 U1 -69.1(3) . . . . ?
C13 C12 C16 C15 -0.4(6) . . . . ?
C13 C14 C15 U1 67.8(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 U1 70.3(3) . . . . ?
C14 C15 C16 C12 0.8(6) . . . . ?
C16 C12 C13 U1 67.7(3) . . . . ?
C16 C12 C13 C14 -0.1(6) . . . . ?
C17 Si3 C12 U1 54.3(4) . . . . ?
C17 Si3 C12 C13 160.0(5) . . . . ?
C17 Si3 C12 C16 -40.4(5) . . . . ?
C18 Si3 C12 U1 -70.2(4) . . . . ?
C18 Si3 C12 C13 35.4(6) . . . . ?
C18 Si3 C12 C16 -164.9(4) . . . . ?
C19 Si3 C12 U1 172.2(3) . . . . ?
C19 Si3 C12 C13 -82.2(5) . . . . ?
C19 Si3 C12 C16 77.5(5) . . . . ?
C20 Si4 C14 U1 142.0(3) . . . . ?
C20 Si4 C14 C13 42.6(5) . . . . ?
C20 Si4 C14 C15 -122.0(5) . . . . ?
C21 Si4 C14 U1 23.8(4) . . . . ?
C21 Si4 C14 C13 -75.5(5) . . . . ?
C21 Si4 C14 C15 119.9(5) . . . . ?
C22 Si4 C14 U1 -99.8(3) . . . . ?
C22 Si4 C14 C13 160.8(5) . . . . ?
C22 Si4 C14 C15 -3.7(5) . . . . ?
C23 C28 C29 C30 -114.2(5) . . . . ?
C23 C28 C29 C34 69.0(6) . . . . ?
C23 C58 C59 U1 53.9(4) . . . . ?
C23 C58 C59 S2 121.5(4) . . . . ?
C23 C58 C59 C60 -77.3(6) . . . . ?
C25 C26 C27 C28 -3.1(7) . . . . ?
C25 C26 C27 C35 170.1(4) . . . . ?
C25 C26 C41 C42 -6.6(7) . . . . ?
C25 C44 C45 C43 -106.9(5) . . . . ?
C25 C44 C45 C46 1.7(7) . . . . ?
C25 C44 C45 C52 143.6(4) . . . . ?
C25 C58 C59 U1 -127.4(4) . . . . ?
C25 C58 C59 S2 -59.8(5) . . . . ?
C25 C58 C59 C60 101.4(5) . . . . ?
C26 C25 C44 C43 -12.0(7) . . . . ?
C26 C25 C44 C45 57.0(6) . . . . ?
C26 C25 C58 U1 91.7(5) . . . . ?
C26 C25 C58 C23 -8.1(7) . . . . ?
C26 C25 C58 C59 173.2(4) . . . . ?
C26 C27 C28 C23 -4.3(7) . . . . ?
C26 C27 C28 C29 170.0(4) . . . . ?
C26 C27 C35 C36 101.6(6) . . . . ?
C26 C27 C35 C40 -79.8(6) . . . . ?
C26 C41 C42 C43 -7.9(8) . . . . ?
C27 C26 C41 C42 174.4(5) . . . . ?
C27 C28 C29 C30 71.6(6) . . . . ?
C27 C28 C29 C34 -105.2(5) . . . . ?
C27 C35 C36 C37 175.9(5) . . . . ?
C27 C35 C40 C39 -177.2(5) . . . . ?
C28 C23 C58 U1 -133.0(4) . . . . ?
C28 C23 C58 C25 0.6(6) . . . . ?
C28 C23 C58 C59 179.3(4) . . . . ?
C28 C27 C35 C36 -85.1(6) . . . . ?
C28 C27 C35 C40 93.5(6) . . . . ?
C28 C29 C30 C31 -177.7(5) . . . . ?
C28 C29 C34 C33 176.6(5) . . . . ?
C29 C30 C31 C32 1.7(8) . . . . ?
C30 C29 C34 C33 -0.4(7) . . . . ?
C30 C31 C32 C33 -1.3(9) . . . . ?
C31 C32 C33 C34 0.0(9) . . . . ?
C32 C33 C34 C29 0.8(8) . . . . ?
C34 C29 C30 C31 -0.8(8) . . . . ?
C35 C27 C28 C23 -177.5(4) . . . . ?
C35 C27 C28 C29 -3.2(7) . . . . ?
C35 C36 C37 C38 1.4(10) . . . . ?
C36 C35 C40 C39 1.4(8) . . . . ?
C36 C37 C38 C39 1.3(10) . . . . ?
C37 C38 C39 C40 -2.5(9) . . . . ?
C38 C39 C40 C35 1.2(9) . . . . ?
C40 C35 C36 C37 -2.7(8) . . . . ?
C41 C26 C27 C28 175.9(4) . . . . ?
C41 C26 C27 C35 -10.9(7) . . . . ?
C41 C42 C43 C44 11.4(7) . . . . ?
C41 C42 C43 C45 -57.2(7) . . . . ?
C42 C43 C44 C25 -1.4(6) . . . . ?
C42 C43 C44 C45 -111.4(5) . . . . ?
C42 C43 C45 C44 103.7(5) . . . . ?
C42 C43 C45 C46 -8.2(7) . . . . ?
C42 C43 C45 C52 -151.9(4) . . . . ?
C43 C44 C45 C46 108.6(5) . . . . ?
C43 C44 C45 C52 -109.5(5) . . . . ?
C43 C45 C46 C47 126.9(5) . . . . ?
C43 C45 C46 C51 -57.2(7) . . . . ?
C43 C45 C52 C53 46.4(7) . . . . ?
C43 C45 C52 C57 -137.5(5) . . . . ?
C44 C25 C26 C27 -164.7(4) . . . . ?
C44 C25 C26 C41 16.3(7) . . . . ?
C44 C25 C58 U1 -94.2(5) . . . . ?
C44 C25 C58 C23 166.0(4) . . . . ?
C44 C25 C58 C59 -12.7(7) . . . . ?
C44 C43 C45 C46 -111.9(5) . . . . ?
C44 C43 C45 C52 104.3(5) . . . . ?
C44 C45 C46 C47 55.0(7) . . . . ?
C44 C45 C46 C51 -129.0(5) . . . . ?
C44 C45 C52 C53 115.0(5) . . . . ?
C44 C45 C52 C57 -68.9(6) . . . . ?
C45 C43 C44 C25 110.0(5) . . . . ?
C45 C46 C47 C48 176.7(5) . . . . ?
C45 C46 C51 C50 -177.8(5) . . . . ?
C45 C52 C53 C54 176.1(5) . . . . ?
C45 C52 C57 C56 -175.0(5) . . . . ?
C46 C45 C52 C53 -99.7(6) . . . . ?
C46 C45 C52 C57 76.4(6) . . . . ?
C46 C47 C48 C49 1.1(8) . . . . ?
C47 C46 C51 C50 -1.8(8) . . . . ?
C47 C48 C49 C50 -1.8(9) . . . . ?
C48 C49 C50 C51 0.7(9) . . . . ?
C49 C50 C51 C46 1.1(9) . . . . ?
C51 C46 C47 C48 0.7(8) . . . . ?
C52 C45 C46 C47 -87.6(6) . . . . ?
C52 C45 C46 C51 88.3(6) . . . . ?
C52 C53 C54 C55 -0.7(8) . . . . ?
C53 C52 C57 C56 1.3(8) . . . . ?
C53 C54 C55 C56 0.2(8) . . . . ?
C54 C55 C56 C57 1.0(8) . . . . ?
C55 C56 C57 C52 -1.7(8) . . . . ?
C57 C52 C53 C54 0.0(8) . . . . ?
C58 C23 C28 C27 5.5(6) . . . . ?
C58 C23 C28 C29 -168.9(4) . . . . ?
C58 C25 C26 C27 9.4(7) . . . . ?
C58 C25 C26 C41 -169.6(4) . . . . ?
C58 C25 C44 C43 173.8(4) . . . . ?
C58 C25 C44 C45 -117.2(5) . . . . ?
C58 C59 C60 C61 9.5(7) . . . . ?
C58 C59 C60 C65 -168.5(4) . . . . ?
C59 C60 C61 C62 -178.2(5) . . . . ?
C59 C60 C65 C64 178.1(5) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C61 C60 C65 C64 0.0(7) . . . . ?
C61 C62 C63 C64 -0.9(8) . . . . ?
C62 C63 C64 C65 0.8(8) . . . . ?
C63 C64 C65 C60 -0.4(8) . . . . ?
C65 C60 C61 C62 -0.1(7) . . . . ?
C66 C67 C68 C69 0.8(12) . . . . ?
C67 C66 C71 C70 0.2(10) . . . . ?
C67 C68 C69 C70 -0.6(11) . . . . ?
C68 C69 C70 C71 0.2(10) . . . . ?
C69 C70 C71 C66 0.0(10) . . . . ?
C71 C66 C67 C68 -0.6(11) . . . . ?
C72 C73 C74 C75 0.5(10) . . . . ?
C73 C72 C77 C76 1.0(12) . . . . ?
C73 C74 C75 C76 1.5(10) . . . . ?
C74 C75 C76 C77 -2.3(11) . . . . ?
C75 C76 C77 C72 1.0(12) . . . . ?
C77 C72 C73 C74 -1.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_compound16
_database_code_depnum_ccdc_archive 'CCDC 2172355'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H78 O Si6 U'
_chemical_formula_sum            'C57 H78 O Si6 U'
_chemical_formula_weight         1185.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1Si1O1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.3718(2)
_cell_length_b                   15.3179(3)
_cell_length_c                   28.4830(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5834.11(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15982
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.7930
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    9.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23646
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.496
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 127.00   0.50    0.30    --  104.75 110.00-125.00   78
  2  ω    112.00 173.00   0.50    0.30    --  104.75  99.00 -25.00  122
  3  ω    -25.00  36.00   0.50    0.16    --   46.95 -29.00 -14.00  122
  4  ω    -16.00  28.00   0.50    0.16    --   46.95 -19.00-150.00   88
  5  ω     -3.00  23.00   0.50    0.16    --  -46.95  19.00-120.00   52
  6  ω    -67.00 -29.00   0.50    0.30    -- -102.00  61.00-180.00   76
  7  ω   -114.00 -89.00   0.50    0.16    --  -46.95-125.00 120.00   50
  8  ω   -153.00 -96.00   0.50    0.30    -- -102.00 -29.00 -14.00  114
  9  ω   -109.00 -83.00   0.50    0.16    --  -46.95-125.00-180.00   52
 10  ω     40.00  65.00   0.50    0.30    --  104.75 -94.00-180.00   50
 11  ω     74.00 107.00   0.50    0.30    --  104.75 -94.00-180.00   66
 12  ω     45.00  72.00   0.50    0.30    --  104.75 -61.00-150.00   54
 13  ω     37.00  72.00   0.50    0.30    --  104.75 -61.00-120.00   70
 14  ω     34.00  73.00   0.50    0.30    --  104.75 -61.00  30.00   78
 15  ω     34.00  60.00   0.50    0.30    --  104.75 -61.00  60.00   52
 16  ω     39.00  64.00   0.50    0.30    --  104.75 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0181788000
_diffrn_orient_matrix_UB_12      -0.0188985000
_diffrn_orient_matrix_UB_13      -0.0524296000
_diffrn_orient_matrix_UB_21      -0.0400950000
_diffrn_orient_matrix_UB_22      0.0935449000
_diffrn_orient_matrix_UB_23      -0.0067541000
_diffrn_orient_matrix_UB_31      0.1063916000
_diffrn_orient_matrix_UB_32      0.0320373000
_diffrn_orient_matrix_UB_33      -0.0113524000
_diffrn_oxdiff_digest_frames     
;
01ca02c132823419043351892edf55385b000584e33
;
_diffrn_oxdiff_digest_hkl        
;
01046d0ccf86513a5a154e4764655fef83b85e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.790
_reflns_number_gt                9736
_reflns_number_total             10877
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 3514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10877
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+7.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28620(2) 0.50091(2) 0.62455(2) 0.01522(9) Uani 1 1 d . . . . .
Si1 Si 0.40348(18) 0.23575(15) 0.61633(9) 0.0215(5) Uani 1 1 d . . . . .
Si2 Si 0.11280(17) 0.25870(15) 0.60988(9) 0.0195(5) Uani 1 1 d . . . . .
Si3 Si 0.29248(19) 0.46092(16) 0.47172(9) 0.0215(5) Uani 1 1 d . . . . .
Si4 Si 0.25210(17) 0.74767(18) 0.56313(10) 0.0213(5) Uani 1 1 d . . . . .
Si5 Si -0.00376(19) 0.61874(16) 0.59016(9) 0.0211(5) Uani 1 1 d . . . . .
Si6 Si 0.2323(2) 0.64485(17) 0.75433(9) 0.0211(5) Uani 1 1 d . . . . .
O1 O 0.4343(4) 0.5462(4) 0.6170(2) 0.0171(12) Uani 1 1 d . . . . .
C1 C 0.3225(7) 0.3254(5) 0.5915(3) 0.0186(18) Uani 1 1 d . . . . .
C2 C 0.2151(8) 0.3356(5) 0.5916(3) 0.0164(17) Uani 1 1 d . . . . .
C3 C 0.1915(7) 0.3989(5) 0.5564(3) 0.0191(18) Uani 1 1 d . . . . .
H3 H 0.1271 0.4163 0.5485 0.023 Uiso 1 1 calc R . . . .
C4 C 0.2819(7) 0.4322(6) 0.5346(3) 0.0226(19) Uani 1 1 d . . . . .
C5 C 0.3589(7) 0.3851(6) 0.5581(3) 0.0198(18) Uani 1 1 d . . . . .
H5 H 0.4266 0.3931 0.5520 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3561(8) 0.1271(6) 0.5949(4) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.2914 0.1159 0.6082 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.4017 0.0819 0.6043 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.3512 0.1281 0.5613 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.5308(8) 0.2465(7) 0.5890(6) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.5253 0.2408 0.5556 0.073 Uiso 1 1 calc GR . . . .
H7B H 0.5738 0.2016 0.6010 0.073 Uiso 1 1 calc GR . . . .
H7C H 0.5583 0.3027 0.5966 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.4192(10) 0.2324(7) 0.6806(4) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.4635 0.2784 0.6903 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.4468 0.1771 0.6896 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.3554 0.2401 0.6955 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.1013(8) 0.1783(8) 0.5605(5) 0.038(3) Uani 1 1 d . . . . .
H9A H 0.0806 0.2082 0.5325 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.0525 0.1347 0.5685 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.1648 0.1508 0.5551 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.1346(7) 0.1975(6) 0.6658(4) 0.026(2) Uani 1 1 d . . . . .
H10A H 0.2034 0.1798 0.6674 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.0924 0.1468 0.6665 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.1191 0.2344 0.6920 0.039 Uiso 1 1 calc GR . . . .
C11 C -0.0096(7) 0.3192(6) 0.6115(4) 0.025(2) Uani 1 1 d . . . . .
H11A H -0.0024 0.3710 0.6302 0.038 Uiso 1 1 calc GR . . . .
H11B H -0.0601 0.2825 0.6250 0.038 Uiso 1 1 calc GR . . . .
H11C H -0.0287 0.3351 0.5802 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.1735(7) 0.5031(8) 0.4458(3) 0.0304(18) Uani 1 1 d . . . . .
H12A H 0.1191 0.4658 0.4548 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.1791 0.5041 0.4122 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.1612 0.5612 0.4571 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.3998(8) 0.5373(7) 0.4609(4) 0.033(2) Uani 1 1 d . . . . .
H13A H 0.3877 0.5915 0.4769 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.4061 0.5478 0.4278 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.4604 0.5116 0.4725 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.3166(8) 0.3542(6) 0.4412(3) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.3734 0.3261 0.4553 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.3297 0.3647 0.4086 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.2589 0.3173 0.4443 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.2139(8) 0.6678(5) 0.6094(3) 0.0192(19) Uani 1 1 d . . . . .
C16 C 0.1221(6) 0.6202(6) 0.6193(3) 0.0206(18) Uani 1 1 d . . . . .
C17 C 0.1270(7) 0.5968(6) 0.6681(3) 0.0209(18) Uani 1 1 d . . . . .
H17 H 0.0784 0.5647 0.6838 0.025 Uiso 1 1 calc R . . . .
C18 C 0.2160(7) 0.6292(6) 0.6893(3) 0.0195(17) Uani 1 1 d . . . . .
C19 C 0.2674(7) 0.6745(6) 0.6523(3) 0.0214(19) Uani 1 1 d . . . . .
H19 H 0.3276 0.7042 0.6559 0.026 Uiso 1 1 calc R . . . .
C20 C 0.3921(7) 0.7507(8) 0.5590(4) 0.033(2) Uani 1 1 d . . . . .
H20A H 0.4196 0.7685 0.5886 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.4118 0.7915 0.5351 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.4167 0.6936 0.5511 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.2103(9) 0.8587(7) 0.5836(4) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.1394 0.8643 0.5793 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.2441 0.9029 0.5658 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.2261 0.8655 0.6163 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.2021(8) 0.7263(7) 0.5031(4) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.2305 0.6732 0.4911 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.2195 0.7739 0.4828 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.1307 0.7208 0.5046 0.047 Uiso 1 1 calc GR . . . .
C23 C -0.0968(7) 0.5747(7) 0.6334(4) 0.027(2) Uani 1 1 d . . . . .
H23A H -0.0810 0.5150 0.6404 0.041 Uiso 1 1 calc GR . . . .
H23B H -0.1628 0.5780 0.6202 0.041 Uiso 1 1 calc GR . . . .
H23C H -0.0942 0.6086 0.6617 0.041 Uiso 1 1 calc GR . . . .
C24 C -0.0201(8) 0.5556(6) 0.5346(4) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.0331 0.5697 0.5132 0.043 Uiso 1 1 calc GR . . . .
H24B H -0.0831 0.5704 0.5205 0.043 Uiso 1 1 calc GR . . . .
H24C H -0.0186 0.4942 0.5414 0.043 Uiso 1 1 calc GR . . . .
C25 C -0.0402(8) 0.7341(7) 0.5772(4) 0.030(2) Uani 1 1 d . . . . .
H25A H -0.0244 0.7703 0.6036 0.045 Uiso 1 1 calc GR . . . .
H25B H -0.1108 0.7368 0.5711 0.045 Uiso 1 1 calc GR . . . .
H25C H -0.0042 0.7543 0.5501 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.3255(8) 0.5750(7) 0.7859(3) 0.027(2) Uani 1 1 d . . . . .
H26A H 0.3083 0.5146 0.7819 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.3250 0.5892 0.8188 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.3910 0.5853 0.7733 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.1074(8) 0.6252(7) 0.7818(3) 0.027(2) Uani 1 1 d . . . . .
H27A H 0.0594 0.6648 0.7686 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.1119 0.6345 0.8151 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.0869 0.5662 0.7758 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.2735(9) 0.7611(6) 0.7634(4) 0.031(2) Uani 1 1 d . . . . .
H28A H 0.3418 0.7674 0.7534 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.2681 0.7759 0.7960 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.2318 0.7994 0.7453 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.2456(6) 0.4210(6) 0.6969(4) 0.0168(19) Uani 1 1 d . . . . .
C30 C 0.3414(7) 0.4317(6) 0.7038(3) 0.0216(19) Uani 1 1 d . . . . .
C31 C 0.4281(6) 0.4633(5) 0.6934(3) 0.0172(17) Uani 1 1 d . . . . .
C32 C 0.5178(6) 0.4996(8) 0.6867(3) 0.0211(16) Uani 1 1 d . . . . .
C34 C 0.1713(7) 0.3846(6) 0.7306(3) 0.0198(18) Uani 1 1 d . U . . .
C35 C 0.0692(7) 0.3974(6) 0.7238(4) 0.025(2) Uani 1 1 d . . . . .
H35 H 0.0478 0.4300 0.6982 0.030 Uiso 1 1 calc R . . . .
C36 C -0.0004(8) 0.3633(7) 0.7538(4) 0.031(2) Uani 1 1 d . . . . .
H36 H -0.0680 0.3739 0.7488 0.037 Uiso 1 1 calc R . . . .
C37 C 0.0303(9) 0.3125(9) 0.7920(4) 0.043(3) Uani 1 1 d . . . . .
H37 H -0.0168 0.2878 0.8120 0.052 Uiso 1 1 calc R . . . .
C38 C 0.1301(9) 0.2995(9) 0.7997(4) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.1508 0.2674 0.8257 0.055 Uiso 1 1 calc R . . . .
C39 C 0.2013(7) 0.3339(7) 0.7689(4) 0.028(2) Uani 1 1 d . . . . .
H39 H 0.2689 0.3231 0.7739 0.034 Uiso 1 1 calc R . . . .
C40 C 0.5950(6) 0.5028(7) 0.7244(3) 0.0205(15) Uani 1 1 d . . . . .
C41 C 0.5705(7) 0.4693(6) 0.7688(3) 0.0191(18) Uani 1 1 d . . . . .
H41 H 0.5062 0.4484 0.7741 0.023 Uiso 1 1 calc R . . . .
C42 C 0.6399(8) 0.4667(6) 0.8050(3) 0.0237(19) Uani 1 1 d . . . . .
H42 H 0.6225 0.4435 0.8340 0.028 Uiso 1 1 calc R . . . .
C43 C 0.7369(6) 0.4996(8) 0.7974(3) 0.0228(16) Uani 1 1 d . . . . .
H43 H 0.7845 0.4982 0.8211 0.027 Uiso 1 1 calc R . . . .
C44 C 0.7601(7) 0.5341(6) 0.7536(4) 0.022(2) Uani 1 1 d . . . . .
H44 H 0.8241 0.5557 0.7483 0.026 Uiso 1 1 calc R . . . .
C45 C 0.6909(7) 0.5370(6) 0.7181(3) 0.0215(18) Uani 1 1 d . . . . .
H45 H 0.7080 0.5621 0.6894 0.026 Uiso 1 1 calc R . . . .
C46 C 0.5308(6) 0.5455(5) 0.6391(3) 0.0183(18) Uani 1 1 d . . . . .
C47 C 0.6027(6) 0.4962(7) 0.6062(3) 0.0209(16) Uani 1 1 d . . . . .
C48 C 0.6702(7) 0.4331(6) 0.6218(4) 0.028(2) Uani 1 1 d . . . . .
H48 H 0.6716 0.4176 0.6533 0.033 Uiso 1 1 calc R . . . .
C49 C 0.7354(7) 0.3931(7) 0.5903(4) 0.029(2) Uani 1 1 d . . . . .
H49 H 0.7804 0.3514 0.6012 0.035 Uiso 1 1 calc R . . . .
C50 C 0.7343(7) 0.4143(7) 0.5436(4) 0.031(2) Uani 1 1 d . . . . .
H50 H 0.7787 0.3878 0.5229 0.037 Uiso 1 1 calc R . . . .
C51 C 0.6661(8) 0.4759(6) 0.5273(4) 0.033(2) Uani 1 1 d . . . . .
H51 H 0.6647 0.4903 0.4955 0.039 Uiso 1 1 calc R . . . .
C52 C 0.5999(7) 0.5161(6) 0.5584(3) 0.0214(19) Uani 1 1 d . . . . .
H52 H 0.5537 0.5564 0.5472 0.026 Uiso 1 1 calc R . . . .
C53 C 0.5609(7) 0.6414(6) 0.6464(3) 0.0196(18) Uani 1 1 d . . . . .
C54 C 0.6262(7) 0.6860(6) 0.6172(3) 0.0218(18) Uani 1 1 d . . . . .
H54 H 0.6599 0.6560 0.5936 0.026 Uiso 1 1 calc R . . . .
C55 C 0.6422(7) 0.7759(6) 0.6228(3) 0.0228(18) Uani 1 1 d . . . . .
H55 H 0.6863 0.8050 0.6029 0.027 Uiso 1 1 calc R . . . .
C56 C 0.5930(7) 0.8211(6) 0.6572(3) 0.025(2) Uani 1 1 d . . . . .
H56 H 0.6014 0.8811 0.6602 0.030 Uiso 1 1 calc R . . . .
C57 C 0.5298(7) 0.7757(6) 0.6879(4) 0.0222(19) Uani 1 1 d . . . . .
H57 H 0.4979 0.8054 0.7122 0.027 Uiso 1 1 calc R . . . .
C58 C 0.5148(6) 0.6887(6) 0.6826(3) 0.0185(17) Uani 1 1 d . . . . .
H58 H 0.4730 0.6596 0.7035 0.022 Uiso 1 1 calc R . . . .


_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 O1 2.109(5) . ?
U1 C2 2.862(8) . ?
U1 C3 2.795(9) . ?
U1 C4 2.772(10) . ?
U1 C5 2.771(9) . ?
U1 C15 2.767(9) . ?
U1 C16 2.859(8) . ?
U1 C18 2.854(9) . ?
U1 C19 2.785(10) . ?
U1 C29 2.457(10) . ?
U1 C30 2.601(10) . ?
U1 C31 2.789(9) . ?
Si1 C1 1.887(9) . ?
Si1 C6 1.883(10) . ?
Si1 C7 1.878(12) . ?
Si1 C8 1.845(12) . ?
Si2 C2 1.879(10) . ?
Si2 C9 1.877(12) . ?
Si2 C10 1.870(10) . ?
Si2 C11 1.882(9) . ?
Si3 C4 1.849(10) . ?
Si3 C12 1.869(10) . ?
Si3 C13 1.877(11) . ?
Si3 C14 1.879(10) . ?
Si4 C15 1.869(10) . ?
Si4 C20 1.877(10) . ?
Si4 C21 1.883(11) . ?
Si4 C22 1.864(10) . ?
Si5 C16 1.877(9) . ?
Si5 C23 1.877(10) . ?
Si5 C24 1.868(10) . ?
Si5 C25 1.870(10) . ?
Si6 C18 1.880(9) . ?
Si6 C26 1.874(10) . ?
Si6 C27 1.868(10) . ?
Si6 C28 1.882(10) . ?
O1 C46 1.436(11) . ?
C1 C2 1.445(14) . ?
C1 C5 1.406(12) . ?
C2 C3 1.430(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.451(13) . ?
C4 C5 1.425(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.455(13) . ?
C15 C19 1.420(14) . ?
C16 C17 1.436(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.424(13) . ?
C18 C19 1.437(13) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.307(13) . ?
C29 C34 1.491(13) . ?
C30 C31 1.290(13) . ?
C31 C32 1.337(12) . ?
C32 C40 1.490(11) . ?
C32 C46 1.536(12) . ?
C34 C35 1.393(14) . ?
C34 C39 1.397(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.400(17) . ?
C37 H37 0.9300 . ?
C37 C38 1.366(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.399(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(12) . ?
C40 C45 1.398(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.408(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.541(12) . ?
C46 C53 1.538(12) . ?
C47 C48 1.394(14) . ?
C47 C52 1.397(12) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(14) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(16) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(16) . ?
C51 H51 0.9300 . ?
C51 C52 1.395(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.386(13) . ?
C53 C58 1.403(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.403(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.369(13) . ?
C56 H56 0.9300 . ?
C56 C57 1.402(14) . ?
C57 H57 0.9300 . ?
C57 C58 1.356(13) . ?
C58 H58 0.9300 . ?

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
O1 U1 C2 124.7(3) . . ?
O1 U1 C3 122.6(2) . . ?
O1 U1 C4 92.9(3) . . ?
O1 U1 C5 79.1(2) . . ?
O1 U1 C15 90.5(3) . . ?
O1 U1 C16 120.3(3) . . ?
O1 U1 C18 98.5(2) . . ?
O1 U1 C19 78.4(3) . . ?
O1 U1 C29 117.2(2) . . ?
O1 U1 C30 87.5(3) . . ?
O1 U1 C31 60.1(2) . . ?
C3 U1 C2 29.3(2) . . ?
C3 U1 C16 88.5(3) . . ?
C3 U1 C18 133.2(3) . . ?
C4 U1 C2 49.8(3) . . ?
C4 U1 C3 30.2(3) . . ?
C4 U1 C16 100.3(3) . . ?
C4 U1 C18 148.5(3) . . ?
C4 U1 C19 128.5(3) . . ?
C4 U1 C31 125.9(3) . . ?
C5 U1 C2 47.6(3) . . ?
C5 U1 C3 47.6(3) . . ?
C5 U1 C4 29.8(3) . . ?
C5 U1 C16 130.0(3) . . ?
C5 U1 C18 176.3(3) . . ?
C5 U1 C19 146.8(3) . . ?
C5 U1 C31 96.3(3) . . ?
C15 U1 C2 130.5(3) . . ?
C15 U1 C3 104.5(3) . . ?
C15 U1 C4 101.5(3) . . ?
C15 U1 C5 127.4(3) . . ?
C15 U1 C16 29.9(3) . . ?
C15 U1 C18 49.5(3) . . ?
C15 U1 C19 29.6(3) . . ?
C15 U1 C31 122.6(3) . . ?
C16 U1 C2 107.1(3) . . ?
C18 U1 C2 135.4(3) . . ?
C18 U1 C16 48.8(3) . . ?
C19 U1 C2 155.1(3) . . ?
C19 U1 C3 133.6(3) . . ?
C19 U1 C16 48.3(3) . . ?
C19 U1 C18 29.5(3) . . ?
C19 U1 C31 93.4(3) . . ?
C29 U1 C2 76.2(3) . . ?
C29 U1 C3 101.8(3) . . ?
C29 U1 C4 125.6(3) . . ?
C29 U1 C5 109.4(3) . . ?
C29 U1 C15 120.9(3) . . ?
C29 U1 C16 101.1(3) . . ?
C29 U1 C18 74.2(3) . . ?
C29 U1 C19 102.6(3) . . ?
C29 U1 C30 29.8(3) . . ?
C29 U1 C31 57.2(3) . . ?
C30 U1 C2 91.0(3) . . ?
C30 U1 C3 120.2(3) . . ?
C30 U1 C4 130.8(3) . . ?
C30 U1 C5 103.4(3) . . ?
C30 U1 C15 127.7(3) . . ?
C30 U1 C16 121.6(3) . . ?
C30 U1 C18 79.2(3) . . ?
C30 U1 C19 99.7(3) . . ?
C30 U1 C31 27.4(3) . . ?
C31 U1 C2 105.9(3) . . ?
C31 U1 C3 132.9(2) . . ?
C31 U1 C16 133.7(3) . . ?
C31 U1 C18 84.9(3) . . ?
C6 Si1 C1 109.2(4) . . ?
C7 Si1 C1 107.5(5) . . ?
C7 Si1 C6 104.4(5) . . ?
C8 Si1 C1 117.3(4) . . ?
C8 Si1 C6 109.6(5) . . ?
C8 Si1 C7 108.1(7) . . ?
C2 Si2 C11 109.3(4) . . ?
C9 Si2 C2 105.3(5) . . ?
C9 Si2 C11 105.7(5) . . ?
C10 Si2 C2 115.9(4) . . ?
C10 Si2 C9 108.8(5) . . ?
C10 Si2 C11 111.2(4) . . ?
C4 Si3 C12 113.5(4) . . ?
C4 Si3 C13 111.5(5) . . ?
C4 Si3 C14 104.7(4) . . ?
C12 Si3 C13 111.7(5) . . ?
C12 Si3 C14 105.3(5) . . ?
C13 Si3 C14 109.6(5) . . ?
C15 Si4 C20 109.5(5) . . ?
C15 Si4 C21 107.0(5) . . ?
C20 Si4 C21 107.1(5) . . ?
C22 Si4 C15 115.7(5) . . ?
C22 Si4 C20 107.7(5) . . ?
C22 Si4 C21 109.7(5) . . ?
C23 Si5 C16 107.9(4) . . ?
C24 Si5 C16 119.1(4) . . ?
C24 Si5 C23 107.0(5) . . ?
C24 Si5 C25 106.9(5) . . ?
C25 Si5 C16 108.1(4) . . ?
C25 Si5 C23 107.3(5) . . ?
C18 Si6 C28 106.8(5) . . ?
C26 Si6 C18 118.5(4) . . ?
C26 Si6 C28 106.2(5) . . ?
C27 Si6 C18 106.8(4) . . ?
C27 Si6 C26 107.5(5) . . ?
C27 Si6 C28 110.9(5) . . ?
C46 O1 U1 142.8(5) . . ?
Si1 C1 U1 130.6(4) . . ?
C2 C1 U1 74.4(5) . . ?
C2 C1 Si1 130.4(7) . . ?
C5 C1 U1 71.0(5) . . ?
C5 C1 Si1 122.0(7) . . ?
C5 C1 C2 106.0(8) . . ?
Si2 C2 U1 134.9(4) . . ?
C1 C2 U1 76.5(5) . . ?
C1 C2 Si2 131.0(7) . . ?
C3 C2 U1 72.8(5) . . ?
C3 C2 Si2 117.3(7) . . ?
C3 C2 C1 106.9(8) . . ?
U1 C3 H3 115.2 . . ?
C2 C3 U1 78.0(5) . . ?
C2 C3 H3 124.6 . . ?
C2 C3 C4 110.8(8) . . ?
C4 C3 U1 74.0(5) . . ?
C4 C3 H3 124.6 . . ?
Si3 C4 U1 143.4(5) . . ?
C3 C4 U1 75.8(5) . . ?
C3 C4 Si3 124.2(7) . . ?
C5 C4 U1 75.1(5) . . ?
C5 C4 Si3 121.4(7) . . ?
C5 C4 C3 102.8(8) . . ?
U1 C5 H5 112.7 . . ?
C1 C5 U1 80.4(5) . . ?
C1 C5 C4 113.4(8) . . ?
C1 C5 H5 123.3 . . ?
C4 C5 U1 75.2(5) . . ?
C4 C5 H5 123.3 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 128.3(4) . . ?
C16 C15 U1 78.5(5) . . ?
C16 C15 Si4 134.1(8) . . ?
C19 C15 U1 75.9(5) . . ?
C19 C15 Si4 114.9(7) . . ?
C19 C15 C16 107.1(8) . . ?
Si5 C16 U1 134.7(4) . . ?
C15 C16 U1 71.5(5) . . ?
C15 C16 Si5 132.5(7) . . ?
C17 C16 U1 75.8(5) . . ?
C17 C16 Si5 117.8(7) . . ?
C17 C16 C15 105.9(8) . . ?
U1 C17 H17 117.1 . . ?
C16 C17 U1 75.1(5) . . ?
C16 C17 H17 124.4 . . ?
C18 C17 U1 75.0(5) . . ?
C18 C17 C16 111.2(8) . . ?
C18 C17 H17 124.4 . . ?
Si6 C18 U1 133.4(4) . . ?
C17 C18 U1 76.1(5) . . ?
C17 C18 Si6 124.0(7) . . ?
C17 C18 C19 104.8(8) . . ?
C19 C18 U1 72.6(5) . . ?
C19 C18 Si6 127.4(7) . . ?
U1 C19 H19 114.8 . . ?
C15 C19 U1 74.5(5) . . ?
C15 C19 C18 110.9(8) . . ?
C15 C19 H19 124.6 . . ?
C18 C19 U1 77.9(5) . . ?
C18 C19 H19 124.6 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 U1 81.2(6) . . ?
C30 C29 C34 127.1(9) . . ?
C34 C29 U1 151.0(6) . . ?
C29 C30 U1 69.0(6) . . ?
C31 C30 U1 84.4(6) . . ?
C31 C30 C29 153.2(10) . . ?
C30 C31 U1 68.2(6) . . ?
C30 C31 C32 174.5(10) . . ?
C32 C31 U1 115.1(6) . . ?
C31 C32 C40 122.2(8) . . ?
C31 C32 C46 114.7(7) . . ?
C40 C32 C46 122.9(8) . . ?
C35 C34 C29 120.7(8) . . ?
C35 C34 C39 118.0(9) . . ?
C39 C34 C29 121.3(8) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(10) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(10) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(10) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(11) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 120.2(10) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C32 118.5(7) . . ?
C45 C40 C32 123.7(8) . . ?
C45 C40 C41 117.9(7) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(8) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(8) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(8) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(8) . . ?
C45 C44 H44 119.2 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.7(9) . . ?
C44 C45 H45 119.6 . . ?
O1 C46 C32 106.9(7) . . ?
O1 C46 C47 107.3(7) . . ?
O1 C46 C53 106.6(7) . . ?
C32 C46 C47 112.6(7) . . ?
C32 C46 C53 110.4(8) . . ?
C53 C46 C47 112.7(7) . . ?
C48 C47 C46 123.4(8) . . ?
C48 C47 C52 118.6(9) . . ?
C52 C47 C46 118.0(8) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(10) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(10) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.5(10) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(10) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.4(9) . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C46 123.8(8) . . ?
C54 C53 C58 117.6(8) . . ?
C58 C53 C46 118.4(8) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(9) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(9) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.1(8) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(9) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.2 . . ?
C57 C58 C53 121.6(9) . . ?
C57 C58 H58 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_compound14
_database_code_depnum_ccdc_archive 'CCDC 2172356'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 O2 Si4 U, 1.5(C6 H6)'
_chemical_formula_sum            'C65 H77 O2 Si4 U'
_chemical_formula_weight         1240.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1U1Si1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0572(2)
_cell_length_b                   13.04160(10)
_cell_length_c                   19.9628(2)
_cell_angle_alpha                79.5620(10)
_cell_angle_beta                 75.3780(10)
_cell_angle_gamma                81.0250(10)
_cell_volume                     2967.00(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29608
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      2.3270
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    8.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.985
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  24.00   0.50    0.05    --  -47.70  40.00 -34.00  154
  2  ω    -59.00 -31.00   0.50    0.05    -- -102.00  40.00 -34.00   56
  3  ω    -65.00 -39.00   0.50    0.05    -- -102.00 125.00  90.00   52
  4  ω   -101.00 -27.00   0.50    0.05    -- -102.00  30.00 150.00  148
  5  ω    -62.00 -36.00   0.50    0.05    --  -47.70 -40.00 171.00   52
  6  ω     51.00  97.00   0.50    0.05    --   47.70  40.00 -34.00   92
  7  ω    111.00 172.00   0.50    0.05    --  104.75  40.00 -34.00  122
  8  ω    153.00 178.00   0.50    0.05    --  104.75  30.00  60.00   50
  9  ω     94.00 126.00   0.50    0.05    --  104.75  30.00  60.00   64
 10  ω     47.00 116.00   0.50    0.05    --  104.75 -40.00 171.00  138
 11  ω     65.00  95.00   0.50    0.05    --  104.75 -94.00  60.00   60
 12  ω     33.00  82.00   0.50    0.05    --  104.75 -94.00   0.00   98
 13  ω     35.00 108.00   0.50    0.05    --  104.75 -94.00  30.00  146
 14  ω     36.00 107.00   0.50    0.05    --  104.75 -94.00 150.00  142
 15  ω     16.00  94.00   0.50    0.05    --   47.70-125.00  60.00  156
 16  ω    -18.00  42.00   0.50    0.05    --   47.70 -40.00 171.00  120
 17  ω    -24.00  60.00   0.50    0.05    --   47.70 -57.00 -60.00  168
 18  ω     48.00  95.00   0.50    0.05    --  104.75 -94.00-180.00   94
 19  ω     32.00 119.00   0.50    0.05    --  104.75 -61.00-180.00  174
 20  ω    -70.00  25.00   0.50    0.05    --  -47.70  77.00-180.00  190
 21  ω    -65.00 -31.00   0.50    0.05    -- -102.00 125.00 -60.00   68
 22  ω    -95.00 -30.00   0.50    0.05    -- -102.00  45.00-180.00  130
 23  ω   -116.00 -29.00   0.50    0.05    -- -102.00 125.00-120.00  174
 24  ω   -115.00 -89.00   0.50    0.05    -- -102.00 125.00 -60.00   52
 25  ω   -103.00 -78.00   0.50    0.05    -- -102.00 125.00  90.00   50
 26  ω   -174.00 -88.00   0.50    0.05    -- -102.00 -15.00  30.00  172
 27  ω   -116.00 -91.00   0.50    0.05    --  -47.70-125.00 120.00   50
 28  ω   -174.00 -91.00   0.50    0.05    -- -102.00 -40.00 171.00  166
 29  ω   -174.00-142.00   0.50    0.05    -- -102.00 -45.00 150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0637784000
_diffrn_orient_matrix_UB_12      0.1083083000
_diffrn_orient_matrix_UB_13      0.0149330000
_diffrn_orient_matrix_UB_21      -0.1099875000
_diffrn_orient_matrix_UB_22      -0.0514303000
_diffrn_orient_matrix_UB_23      0.0383347000
_diffrn_orient_matrix_UB_31      0.0388471000
_diffrn_orient_matrix_UB_32      -0.0157528000
_diffrn_orient_matrix_UB_33      0.0693639000
_diffrn_oxdiff_digest_frames     
;
01c41347f01f64db34f2844e9933c01f2e032026579
;
_diffrn_oxdiff_digest_hkl        
;
017f163961902176f5147e07691ed78ab3d439
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11473
_reflns_number_total             11867
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+31.3911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C55(H55A,H55B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C27(H27), C28(H28),
 C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8276(5) 0.1449(4) 0.2874(3) 0.0224(11) Uani 1 1 d . . . . .
C2 C 0.8211(5) 0.2455(4) 0.3062(3) 0.0209(10) Uani 1 1 d . . . . .
H2 H 0.8706 0.2955 0.2835 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7270(5) 0.2589(4) 0.3653(3) 0.0234(11) Uani 1 1 d . . . . .
C4 C 0.6775(5) 0.1625(4) 0.3840(3) 0.0210(10) Uani 1 1 d . . . . .
H4 H 0.6152 0.1479 0.4212 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7373(5) 0.0932(4) 0.3374(3) 0.0213(11) Uani 1 1 d . . . . .
H5 H 0.7214 0.0253 0.3386 0.026 Uiso 1 1 calc R . . . .
C6 C 0.9458(6) -0.0655(5) 0.2491(4) 0.0362(14) Uani 1 1 d . . . . .
H6A H 0.9437 -0.0869 0.2980 0.054 Uiso 1 1 calc GR . . . .
H6B H 1.0130 -0.1013 0.2218 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.8778 -0.0828 0.2390 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.9559(6) 0.1227(5) 0.1315(3) 0.0346(14) Uani 1 1 d . . . . .
H7A H 0.8930 0.0985 0.1198 0.052 Uiso 1 1 calc GR . . . .
H7B H 1.0277 0.0942 0.1041 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.9494 0.1980 0.1219 0.052 Uiso 1 1 calc GR . . . .
C8 C 1.0880(5) 0.1144(6) 0.2410(3) 0.0389(15) Uani 1 1 d . . . . .
H8A H 1.0889 0.1891 0.2302 0.058 Uiso 1 1 calc GR . . . .
H8B H 1.1533 0.0805 0.2111 0.058 Uiso 1 1 calc GR . . . .
H8C H 1.0916 0.0917 0.2890 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.6120(6) 0.4839(5) 0.3938(3) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.6552 0.5217 0.3520 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.5899 0.5274 0.4301 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.5442 0.4650 0.3845 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.6306(5) 0.3058(5) 0.5133(3) 0.0295(12) Uani 1 1 d . . . . .
H10A H 0.5555 0.2898 0.5134 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.6232 0.3556 0.5446 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.6762 0.2427 0.5283 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.8473(6) 0.3968(5) 0.4240(3) 0.0342(14) Uani 1 1 d . . . . .
H11A H 0.8949 0.3340 0.4373 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.8377 0.4443 0.4571 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.8834 0.4295 0.3782 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.5315(5) 0.2010(4) 0.1522(3) 0.0250(11) Uani 1 1 d . . . . .
C13 C 0.4714(5) 0.1407(4) 0.2136(3) 0.0249(11) Uani 1 1 d . . . . .
H13 H 0.3924 0.1517 0.2324 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5485(5) 0.0613(4) 0.2420(3) 0.0239(11) Uani 1 1 d . . . . .
C15 C 0.6584(5) 0.0709(4) 0.1954(3) 0.0231(11) Uani 1 1 d . . . . .
H15 H 0.7263 0.0282 0.2000 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6485(5) 0.1549(4) 0.1413(3) 0.0243(11) Uani 1 1 d . . . . .
H16 H 0.7084 0.1767 0.1045 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3358(6) 0.2350(5) 0.0790(4) 0.0388(15) Uani 1 1 d . . . . .
H17A H 0.3587 0.1637 0.0706 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.3054 0.2749 0.0410 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.2776 0.2364 0.1218 0.058 Uiso 1 1 calc GR . . . .
C18 C 0.4149(5) 0.4281(5) 0.1101(3) 0.0314(13) Uani 1 1 d . . . . .
H18A H 0.3658 0.4232 0.1563 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.3730 0.4685 0.0772 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.4808 0.4619 0.1089 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.5715(6) 0.3001(5) 0.0007(3) 0.0322(13) Uani 1 1 d . . . . .
H19A H 0.6396 0.3254 0.0050 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.5391 0.3469 -0.0343 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.5913 0.2313 -0.0128 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.6109(6) -0.1672(5) 0.3004(3) 0.0352(14) Uani 1 1 d . . . . .
H20A H 0.6261 -0.1800 0.2529 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.5816 -0.2272 0.3315 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.6811 -0.1549 0.3104 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.4734(6) -0.0185(5) 0.4042(3) 0.0316(13) Uani 1 1 d . . . . .
H21A H 0.5454 -0.0226 0.4174 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.4267 -0.0682 0.4358 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.4336 0.0511 0.4063 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.3626(6) -0.0811(5) 0.3012(3) 0.0361(14) Uani 1 1 d . . . . .
H22A H 0.3042 -0.0227 0.3094 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.3394 -0.1418 0.3340 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.3726 -0.0952 0.2544 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.3444(5) 0.3583(4) 0.3382(3) 0.0281(12) Uani 1 1 d . . . . .
C24 C 0.2545(5) 0.3159(5) 0.3075(3) 0.0302(13) Uani 1 1 d . . . . .
H24A H 0.1871 0.3669 0.3060 0.036 Uiso 1 1 calc R . . . .
H24B H 0.2890 0.2994 0.2607 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2225(6) 0.2152(5) 0.3597(3) 0.0355(14) Uani 1 1 d . . . . .
H25A H 0.1420 0.2063 0.3659 0.043 Uiso 1 1 calc R . . . .
H25B H 0.2702 0.1533 0.3437 0.043 Uiso 1 1 calc R . . . .
C26 C 0.2456(5) 0.2348(5) 0.4256(3) 0.0283(12) Uani 1 1 d . . . . .
C27 C 0.2140(6) 0.1764(5) 0.4928(3) 0.0359(14) Uani 1 1 d . . . . .
H27 H 0.1753 0.1176 0.5000 0.043 Uiso 1 1 calc R . . . .
C28 C 0.2426(6) 0.2094(5) 0.5478(3) 0.0376(15) Uani 1 1 d . . . . .
H28 H 0.2225 0.1719 0.5926 0.045 Uiso 1 1 calc R . . . .
C29 C 0.3002(6) 0.2966(6) 0.5380(3) 0.0388(15) Uani 1 1 d . . . . .
H29 H 0.3153 0.3193 0.5760 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3359(5) 0.3511(5) 0.4694(3) 0.0330(14) Uani 1 1 d . . . . .
H30 H 0.3773 0.4084 0.4616 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3086(5) 0.3183(4) 0.4157(3) 0.0261(12) Uani 1 1 d . . . . .
C32 C 0.3473(5) 0.4776(4) 0.3166(3) 0.0248(12) Uani 1 1 d . . . . .
C33 C 0.2460(5) 0.5538(4) 0.3419(3) 0.0224(11) Uani 1 1 d . . . . .
C34 C 0.1452(5) 0.5233(4) 0.3887(3) 0.0245(11) Uani 1 1 d . . . . .
H34 H 0.1402 0.4527 0.4064 0.029 Uiso 1 1 calc R . . . .
C35 C 0.0522(5) 0.5977(5) 0.4090(3) 0.0276(12) Uani 1 1 d . . . . .
H35 H -0.0146 0.5764 0.4400 0.033 Uiso 1 1 calc R . . . .
C36 C 0.0583(5) 0.7028(4) 0.3835(3) 0.0287(12) Uani 1 1 d . . . . .
H36 H -0.0042 0.7521 0.3973 0.034 Uiso 1 1 calc R . . . .
C37 C 0.1580(5) 0.7347(4) 0.3371(3) 0.0290(13) Uani 1 1 d . . . . .
H37 H 0.1624 0.8055 0.3196 0.035 Uiso 1 1 calc R . . . .
C38 C 0.2512(5) 0.6606(4) 0.3171(3) 0.0263(12) Uani 1 1 d . . . . .
H38 H 0.3182 0.6825 0.2866 0.032 Uiso 1 1 calc R . . . .
C39 C 0.4409(5) 0.5120(4) 0.2711(3) 0.0238(11) Uani 1 1 d . . . . .
C40 C 0.5305(5) 0.5402(4) 0.2274(3) 0.0232(11) Uani 1 1 d . . . . .
C41 C 0.6264(5) 0.5651(4) 0.1805(3) 0.0223(11) Uani 1 1 d . . . . .
C42 C 0.6369(5) 0.6765(4) 0.1478(3) 0.0227(11) Uani 1 1 d . . . . .
C43 C 0.5355(5) 0.7448(4) 0.1436(3) 0.0266(12) Uani 1 1 d . . . . .
H43 H 0.4641 0.7193 0.1598 0.032 Uiso 1 1 calc R . . . .
C44 C 0.5410(5) 0.8501(4) 0.1156(3) 0.0281(12) Uani 1 1 d . . . . .
H44 H 0.4731 0.8943 0.1139 0.034 Uiso 1 1 calc R . . . .
C45 C 0.6456(6) 0.8900(5) 0.0903(3) 0.0315(13) Uani 1 1 d . . . . .
H45 H 0.6483 0.9605 0.0714 0.038 Uiso 1 1 calc R . . . .
C46 C 0.7465(6) 0.8238(5) 0.0935(3) 0.0336(14) Uani 1 1 d . . . . .
H46 H 0.8175 0.8499 0.0772 0.040 Uiso 1 1 calc R . . . .
C47 C 0.7417(5) 0.7173(5) 0.1214(3) 0.0304(13) Uani 1 1 d . . . . .
H47 H 0.8100 0.6731 0.1222 0.036 Uiso 1 1 calc R . . . .
C48 C 0.7196(5) 0.4773(4) 0.1573(3) 0.0231(11) Uani 1 1 d . . . . .
C49 C 0.8395(5) 0.4799(4) 0.1692(3) 0.0251(11) Uani 1 1 d . . . . .
C50 C 0.8696(5) 0.5115(5) 0.2240(3) 0.0300(13) Uani 1 1 d . . . . .
H50 H 0.8136 0.5408 0.2588 0.036 Uiso 1 1 calc R . . . .
C51 C 0.9869(6) 0.4982(5) 0.2259(4) 0.0369(15) Uani 1 1 d . . . . .
H51 H 1.0089 0.5189 0.2624 0.044 Uiso 1 1 calc R . . . .
C52 C 1.0694(6) 0.4546(6) 0.1740(4) 0.0447(18) Uani 1 1 d . . . . .
H52 H 1.1467 0.4460 0.1758 0.054 Uiso 1 1 calc R . . . .
C53 C 1.0382(6) 0.4237(5) 0.1192(4) 0.0392(16) Uani 1 1 d . . . . .
H53 H 1.0942 0.3935 0.0847 0.047 Uiso 1 1 calc R . . . .
C54 C 0.9227(5) 0.4377(4) 0.1156(3) 0.0287(12) Uani 1 1 d . . . . .
C55 C 0.8684(5) 0.4137(5) 0.0612(3) 0.0348(14) Uani 1 1 d . . . . .
H55A H 0.8640 0.3390 0.0659 0.042 Uiso 1 1 calc R . . . .
H55B H 0.9112 0.4379 0.0144 0.042 Uiso 1 1 calc R . . . .
C56 C 0.7473(5) 0.4750(4) 0.0772(3) 0.0269(12) Uani 1 1 d . . . . .
H56A H 0.6915 0.4397 0.0652 0.032 Uiso 1 1 calc R . . . .
H56B H 0.7472 0.5456 0.0514 0.032 Uiso 1 1 calc R . . . .
O1 O 0.4572(3) 0.3081(3) 0.3134(2) 0.0271(9) Uani 1 1 d . . . . .
O2 O 0.6832(3) 0.3798(3) 0.19276(19) 0.0232(8) Uani 1 1 d . . . . .
Si1 Si 0.95150(13) 0.07900(12) 0.22676(8) 0.0253(3) Uani 1 1 d . . . . .
Si2 Si 0.70278(14) 0.36278(11) 0.42263(8) 0.0243(3) Uani 1 1 d . . . . .
Si3 Si 0.46386(13) 0.29340(12) 0.08628(8) 0.0251(3) Uani 1 1 d . . . . .
Si4 Si 0.50138(14) -0.04899(12) 0.31277(8) 0.0256(3) Uani 1 1 d . . . . .
U1 U 0.61835(2) 0.24729(2) 0.25878(2) 0.01828(6) Uani 1 1 d . . . . .
C57 C 1.2111(6) -0.0896(5) 0.0859(4) 0.0396(15) Uani 1 1 d . . . . .
H57 H 1.2486 -0.0306 0.0813 0.047 Uiso 1 1 calc R . . . .
C58 C 1.2213(5) -0.1724(5) 0.1394(3) 0.0366(14) Uani 1 1 d . . . . .
H58 H 1.2650 -0.1683 0.1709 0.044 Uiso 1 1 calc R . . . .
C59 C 1.1672(6) -0.2607(5) 0.1463(3) 0.0383(15) Uani 1 1 d . . . . .
H59 H 1.1750 -0.3162 0.1819 0.046 Uiso 1 1 calc R . . . .
C60 C 1.1015(6) -0.2658(5) 0.1000(3) 0.0391(15) Uani 1 1 d . . . . .
H60 H 1.0646 -0.3251 0.1046 0.047 Uiso 1 1 calc R . . . .
C61 C 1.0901(6) -0.1840(5) 0.0468(3) 0.0378(15) Uani 1 1 d . . . . .
H61 H 1.0455 -0.1881 0.0157 0.045 Uiso 1 1 calc R . . . .
C62 C 1.1454(6) -0.0951(5) 0.0395(3) 0.0357(14) Uani 1 1 d . . . . .
H62 H 1.1380 -0.0398 0.0037 0.043 Uiso 1 1 calc R . . . .
C63 C 0.9525(6) 0.0614(5) 0.4482(3) 0.0356(14) Uani 1 1 d . . . . .
H63 H 0.9206 0.1029 0.4131 0.043 Uiso 1 1 calc R . . . .
C64 C 0.9178(6) 0.0836(5) 0.5159(4) 0.0387(15) Uani 1 1 d . . . . .
H64 H 0.8622 0.1398 0.5267 0.046 Uiso 1 1 calc R . . . .
C65 C 0.9661(6) 0.0221(5) 0.5674(3) 0.0357(14) Uani 1 1 d . . . . .
H65 H 0.9433 0.0372 0.6130 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(7) . ?
C1 C5 1.439(8) . ?
C1 Si1 1.871(6) . ?
C1 U1 2.806(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.430(8) . ?
C2 U1 2.831(5) . ?
C3 C4 1.424(8) . ?
C3 Si2 1.871(6) . ?
C3 U1 2.801(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(7) . ?
C4 U1 2.762(5) . ?
C5 H5 0.9300 . ?
C5 U1 2.766(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.865(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.872(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.878(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.863(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.872(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.871(6) . ?
C12 C13 1.423(8) . ?
C12 C16 1.423(8) . ?
C12 Si3 1.873(6) . ?
C12 U1 2.788(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.419(7) . ?
C13 U1 2.814(6) . ?
C14 C15 1.423(8) . ?
C14 Si4 1.871(6) . ?
C14 U1 2.789(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.406(7) . ?
C15 U1 2.744(5) . ?
C16 H16 0.9300 . ?
C16 U1 2.746(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.872(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.871(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.864(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.876(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.875(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.865(7) . ?
C23 C24 1.581(8) . ?
C23 C31 1.513(8) . ?
C23 C32 1.542(8) . ?
C23 O1 1.422(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.555(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.482(9) . ?
C26 C27 1.411(9) . ?
C26 C31 1.380(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.418(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.354(8) . ?
C32 C33 1.492(7) . ?
C32 C39 1.339(8) . ?
C33 C34 1.396(8) . ?
C33 C38 1.396(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.262(8) . ?
C40 C41 1.335(8) . ?
C41 C42 1.492(7) . ?
C41 C48 1.522(7) . ?
C42 C43 1.408(8) . ?
C42 C47 1.389(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.404(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.528(8) . ?
C48 C56 1.555(7) . ?
C48 O2 1.414(6) . ?
C49 C50 1.382(9) . ?
C49 C54 1.397(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.407(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(9) . ?
C54 C55 1.500(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.538(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
O1 U1 2.088(4) . ?
O2 U1 2.101(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(10) . ?
C57 C62 1.378(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.377(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.380(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.393(10) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.381(9) . ?
C63 C65 1.371(9) 2_756 ?
C64 H64 0.9300 . ?
C64 C65 1.377(9) . ?
C65 C63 1.371(9) 2_756 ?
C65 H65 0.9300 . ?

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
C2 C1 C5 106.2(5) . . ?
C2 C1 Si1 126.2(4) . . ?
C2 C1 U1 76.5(3) . . ?
C5 C1 Si1 125.5(4) . . ?
C5 C1 U1 73.5(3) . . ?
Si1 C1 U1 127.9(2) . . ?
C1 C2 H2 125.0 . . ?
C1 C2 C3 109.9(5) . . ?
C1 C2 U1 74.5(3) . . ?
C3 C2 H2 125.0 . . ?
C3 C2 U1 74.1(3) . . ?
U1 C2 H2 118.1 . . ?
C2 C3 Si2 126.2(4) . . ?
C2 C3 U1 76.5(3) . . ?
C4 C3 C2 106.0(5) . . ?
C4 C3 Si2 125.3(4) . . ?
C4 C3 U1 73.7(3) . . ?
Si2 C3 U1 129.0(3) . . ?
C3 C4 H4 125.4 . . ?
C3 C4 U1 76.7(3) . . ?
C5 C4 C3 109.3(5) . . ?
C5 C4 H4 125.4 . . ?
C5 C4 U1 75.5(3) . . ?
U1 C4 H4 114.6 . . ?
C1 C5 H5 125.8 . . ?
C1 C5 U1 76.6(3) . . ?
C4 C5 C1 108.5(5) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 U1 75.1(3) . . ?
U1 C5 H5 114.7 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 105.7(5) . . ?
C13 C12 Si3 125.8(4) . . ?
C13 C12 U1 76.3(3) . . ?
C16 C12 Si3 126.2(4) . . ?
C16 C12 U1 73.5(3) . . ?
Si3 C12 U1 128.8(3) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 U1 74.3(3) . . ?
C14 C13 C12 110.6(5) . . ?
C14 C13 H13 124.7 . . ?
C14 C13 U1 74.3(3) . . ?
U1 C13 H13 118.4 . . ?
C13 C14 Si4 124.0(4) . . ?
C13 C14 U1 76.3(3) . . ?
C15 C14 C13 105.4(5) . . ?
C15 C14 Si4 129.0(4) . . ?
C15 C14 U1 73.3(3) . . ?
Si4 C14 U1 126.6(3) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 U1 76.9(3) . . ?
C16 C15 C14 109.4(5) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 75.3(3) . . ?
U1 C15 H15 114.6 . . ?
C12 C16 H16 125.6 . . ?
C12 C16 U1 76.7(3) . . ?
C15 C16 C12 108.8(5) . . ?
C15 C16 H16 125.6 . . ?
C15 C16 U1 75.1(3) . . ?
U1 C16 H16 114.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
C31 C23 C24 102.6(5) . . ?
C31 C23 C32 117.2(5) . . ?
C32 C23 C24 112.1(5) . . ?
O1 C23 C24 110.0(5) . . ?
O1 C23 C31 107.0(4) . . ?
O1 C23 C32 107.8(5) . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 C23 103.5(5) . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 C24 103.5(5) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C27 C26 C25 127.2(6) . . ?
C31 C26 C25 112.9(5) . . ?
C31 C26 C27 119.9(6) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.9(6) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(6) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.7(6) . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C23 109.4(5) . . ?
C30 C31 C23 128.3(6) . . ?
C30 C31 C26 122.2(6) . . ?
C33 C32 C23 121.4(5) . . ?
C39 C32 C23 118.5(5) . . ?
C39 C32 C33 120.1(5) . . ?
C34 C33 C32 123.0(5) . . ?
C34 C33 C38 118.2(5) . . ?
C38 C33 C32 118.7(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C32 177.3(6) . . ?
C39 C40 C41 177.2(6) . . ?
C40 C41 C42 119.9(5) . . ?
C40 C41 C48 118.7(5) . . ?
C42 C41 C48 121.2(5) . . ?
C43 C42 C41 118.6(5) . . ?
C47 C42 C41 123.6(5) . . ?
C47 C42 C43 117.8(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(5) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(6) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 121.2(5) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C41 C48 C49 117.5(5) . . ?
C41 C48 C56 113.0(4) . . ?
C49 C48 C56 101.6(4) . . ?
O2 C48 C41 109.1(4) . . ?
O2 C48 C49 106.6(4) . . ?
O2 C48 C56 108.6(4) . . ?
C50 C49 C48 129.3(5) . . ?
C50 C49 C54 121.5(5) . . ?
C54 C49 C48 109.1(5) . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.5(6) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(6) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C55 111.1(5) . . ?
C53 C54 C49 119.0(6) . . ?
C53 C54 C55 129.9(6) . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C54 C55 C56 103.1(5) . . ?
H55A C55 H55B 109.1 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C48 C56 H56A 110.9 . . ?
C48 C56 H56B 110.9 . . ?
C55 C56 C48 104.3(5) . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C23 O1 U1 169.4(4) . . ?
C48 O2 U1 171.1(3) . . ?
C1 Si1 C7 114.5(3) . . ?
C1 Si1 C8 107.6(3) . . ?
C6 Si1 C1 108.1(3) . . ?
C6 Si1 C7 110.3(3) . . ?
C6 Si1 C8 110.5(3) . . ?
C7 Si1 C8 105.8(3) . . ?
C3 Si2 C10 107.9(3) . . ?
C9 Si2 C3 113.9(3) . . ?
C9 Si2 C10 108.9(3) . . ?
C9 Si2 C11 109.5(3) . . ?
C11 Si2 C3 107.8(3) . . ?
C11 Si2 C10 108.8(3) . . ?
C12 Si3 C17 107.1(3) . . ?
C18 Si3 C12 113.9(3) . . ?
C18 Si3 C17 108.7(3) . . ?
C19 Si3 C12 107.6(3) . . ?
C19 Si3 C17 109.2(3) . . ?
C19 Si3 C18 110.2(3) . . ?
C14 Si4 C21 115.0(3) . . ?
C20 Si4 C14 108.8(3) . . ?
C20 Si4 C21 110.8(3) . . ?
C22 Si4 C14 107.2(3) . . ?
C22 Si4 C20 108.0(3) . . ?
C22 Si4 C21 106.8(3) . . ?
C1 U1 C2 29.05(15) . . ?
C1 U1 C13 120.96(16) . . ?
C3 U1 C1 49.08(15) . . ?
C3 U1 C2 29.42(15) . . ?
C3 U1 C13 146.69(16) . . ?
C4 U1 C1 48.92(15) . . ?
C4 U1 C2 48.09(16) . . ?
C4 U1 C3 29.64(16) . . ?
C4 U1 C5 29.38(15) . . ?
C4 U1 C12 143.30(16) . . ?
C4 U1 C13 117.26(15) . . ?
C4 U1 C14 93.74(15) . . ?
C5 U1 C1 29.93(16) . . ?
C5 U1 C2 48.12(15) . . ?
C5 U1 C3 48.90(15) . . ?
C5 U1 C12 121.39(16) . . ?
C5 U1 C13 105.00(16) . . ?
C5 U1 C14 76.20(16) . . ?
C12 U1 C1 121.80(16) . . ?
C12 U1 C2 144.72(16) . . ?
C12 U1 C3 170.02(16) . . ?
C12 U1 C13 29.43(15) . . ?
C12 U1 C14 49.55(15) . . ?
C13 U1 C2 149.89(15) . . ?
C14 U1 C1 92.63(16) . . ?
C14 U1 C2 120.95(15) . . ?
C14 U1 C3 122.55(15) . . ?
C14 U1 C13 29.33(15) . . ?
C15 U1 C1 75.74(16) . . ?
C15 U1 C2 104.13(15) . . ?
C15 U1 C3 120.88(16) . . ?
C15 U1 C4 100.07(15) . . ?
C15 U1 C5 73.11(15) . . ?
C15 U1 C12 49.14(16) . . ?
C15 U1 C13 47.99(16) . . ?
C15 U1 C14 29.79(16) . . ?
C15 U1 C16 29.68(16) . . ?
C16 U1 C1 92.69(16) . . ?
C16 U1 C2 115.30(16) . . ?
C16 U1 C3 141.74(16) . . ?
C16 U1 C4 128.63(15) . . ?
C16 U1 C5 99.97(16) . . ?
C16 U1 C12 29.79(16) . . ?
C16 U1 C13 48.13(17) . . ?
C16 U1 C14 49.29(16) . . ?
O1 U1 C1 138.54(15) . . ?
O1 U1 C2 121.49(16) . . ?
O1 U1 C3 93.31(16) . . ?
O1 U1 C4 90.02(15) . . ?
O1 U1 C5 114.88(15) . . ?
O1 U1 C12 93.75(16) . . ?
O1 U1 C13 79.13(17) . . ?
O1 U1 C14 96.09(16) . . ?
O1 U1 C15 124.82(16) . . ?
O1 U1 C16 123.14(17) . . ?
O1 U1 O2 103.18(14) . . ?
O2 U1 C1 97.79(15) . . ?
O2 U1 C2 80.75(15) . . ?
O2 U1 C3 95.17(16) . . ?
O2 U1 C4 124.50(15) . . ?
O2 U1 C5 126.71(16) . . ?
O2 U1 C12 90.08(15) . . ?
O2 U1 C13 118.13(15) . . ?
O2 U1 C14 136.44(15) . . ?
O2 U1 C15 113.95(15) . . ?
O2 U1 C16 87.90(15) . . ?
C58 C57 H57 120.1 . . ?
C62 C57 H57 120.1 . . ?
C62 C57 C58 119.7(7) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.7(6) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.4(6) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(7) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(6) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 C61 119.6(6) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 H63 120.0 . . ?
C65 C63 H63 120.0 2_756 . ?
C65 C63 C64 119.9(6) 2_756 . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.6(6) . . ?
C65 C64 H64 120.2 . . ?
C63 C65 C64 120.4(6) 2_756 . ?
C63 C65 H65 119.8 2_756 . ?
C64 C65 H65 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.742
