# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 2307460'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_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         'C50 H66 N2 O2 Si4 U'
_chemical_formula_sum            'C50 H66 N2 O2 Si4 U'
_chemical_formula_weight         1077.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1U1Si1O1
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'
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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.12100(10)
_cell_length_b                   10.63100(10)
_cell_length_c                   19.80460(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.7850(10)
_cell_angle_gamma                90
_cell_volume                     2528.47(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13869
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2590
_cell_measurement_theta_min      4.0490
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    10.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.554
_diffrn_reflns_theta_min         4.047
_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 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 126.00   0.50    0.05    --  104.75  45.00  90.00   50
  2  ω    123.00 165.00   0.50    0.05    --  104.75  45.00 120.00   84
  3  ω    152.00 177.00   0.50    0.05    --  104.75  45.00  90.00   50
  4  ω     93.00 173.00   0.50    0.05    --  104.75  58.00-167.00  160
  5  ω     55.00  86.00   0.50    0.05    --   47.03  58.00-167.00   62
  6  ω     47.00 109.00   0.50    0.05    --  104.75 -94.00-150.00  124
  7  ω     62.00 109.00   0.50    0.05    --  104.75 -94.00   0.00   94
  8  ω     78.00 105.00   0.50    0.05    --  104.75 -94.00 120.00   54
  9  ω     32.00  69.00   0.50    0.05    --  104.75 -94.00 120.00   74
 10  ω     32.00  68.00   0.50    0.05    --  104.75 -58.00  51.00   72
 11  ω    -22.00  50.00   0.50    0.05    --   47.03 -58.00  51.00  144
 12  ω     43.00  70.00   0.50    0.05    --  104.75 -77.00-150.00   54
 13  ω     73.00  99.00   0.50    0.05    --  104.75 -77.00-150.00   52
 14  ω    -51.00  25.00   0.50    0.05    --  -47.03  58.00-167.00  152
 15  ω    -69.00 -39.00   0.50    0.05    -- -102.00  61.00 -60.00   60
 16  ω    -69.00 -44.00   0.50    0.05    -- -102.00  61.00 -30.00   50
 17  ω    -63.00 -30.00   0.50    0.05    -- -102.00  61.00  30.00   66
 18  ω    -71.00 -46.00   0.50    0.05    -- -102.00  77.00  60.00   50
 19  ω    -69.00 -41.00   0.50    0.05    -- -102.00  61.00  60.00   56
 20  ω    -65.00 -31.00   0.50    0.05    -- -102.00  58.00-167.00   68
 21  ω   -116.00 -52.00   0.50    0.05    --  -47.03 -58.00  51.00  128
 22  ω   -173.00 -80.00   0.50    0.05    -- -102.00 -77.00 150.00  186
 23  ω   -173.00-147.00   0.50    0.05    -- -102.00 -58.00  51.00   52
 24  ω   -118.00 -71.00   0.50    0.05    --  -47.03-125.00-150.00   94
 25  ω   -118.00 -73.00   0.50    0.05    --  -47.03-125.00-180.00   90
;
_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      -0.0858995000
_diffrn_orient_matrix_UB_12      0.0533640000
_diffrn_orient_matrix_UB_13      0.0430187000
_diffrn_orient_matrix_UB_21      0.0481036000
_diffrn_orient_matrix_UB_22      -0.0843009000
_diffrn_orient_matrix_UB_23      0.0602203000
_diffrn_orient_matrix_UB_31      0.0821643000
_diffrn_orient_matrix_UB_32      0.1050228000
_diffrn_orient_matrix_UB_33      0.0264040000
_diffrn_oxdiff_digest_frames     
;
01e55f25995d8ab78b7c73ac9cbe6ba9a202126cfcc
;
_diffrn_oxdiff_digest_hkl        
;
012f093ee0e2644331f6184bb916b755e586d6
;
_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                4873
_reflns_number_total             5086
_reflns_odcompleteness_completeness 99.96
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         1.834
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.051
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0790
_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), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24)
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), C25(H25A,H25B,H25C)
;
_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 0.2500 0.21940(2) 0.7500 0.01285(7) Uani 1 2 d S T P . .
Si1 Si 0.13495(9) 0.22104(8) 0.53790(6) 0.0184(2) Uani 1 1 d . . . . .
Si2 Si 0.54603(8) 0.06215(9) 0.70087(5) 0.0176(2) Uani 1 1 d . . . . .
O1 O 0.4215(2) 0.2932(2) 0.80482(14) 0.0180(6) Uani 1 1 d . . . . .
N1 N 0.3559(2) 0.4112(3) 0.71738(15) 0.0171(6) Uani 1 1 d . . . . .
C1 C 0.2272(3) 0.1536(3) 0.61234(17) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.3426(3) 0.1799(4) 0.62953(18) 0.0171(7) Uani 1 1 d . . . . .
H2 H 0.3799 0.2491 0.6124 0.020 Uiso 1 1 calc R . . . .
C3 C 0.3946(3) 0.0886(3) 0.67587(18) 0.0166(7) Uani 1 1 d . . . . .
C4 C 0.3085(3) 0.0021(3) 0.68642(19) 0.0171(7) Uani 1 1 d . . . . .
H4 H 0.3179 -0.0706 0.7145 0.021 Uiso 1 1 calc R . . . .
C5 C 0.2076(3) 0.0416(4) 0.64874(18) 0.0192(7) Uani 1 1 d . . . . .
H5 H 0.1378 0.0004 0.6477 0.023 Uiso 1 1 calc R . . . .
C6 C 0.1436(4) 0.3959(4) 0.5322(2) 0.0299(9) Uani 1 1 d . . . . .
H6A H 0.1132 0.4339 0.5708 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.1006 0.4245 0.4895 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.2216 0.4212 0.5333 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.1887(4) 0.1493(4) 0.46229(19) 0.0275(9) Uani 1 1 d . . . . .
H7A H 0.2630 0.1826 0.4587 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.1383 0.1700 0.4208 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.1929 0.0577 0.4678 0.041 Uiso 1 1 calc GR . . . .
C8 C -0.0128(3) 0.1726(5) 0.5373(2) 0.0289(9) Uani 1 1 d . . . . .
H8A H -0.0164 0.0816 0.5446 0.043 Uiso 1 1 calc GR . . . .
H8B H -0.0556 0.1941 0.4932 0.043 Uiso 1 1 calc GR . . . .
H8C H -0.0443 0.2166 0.5737 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.6240(4) 0.2030(4) 0.6771(2) 0.0226(8) Uani 1 1 d . . . . .
H9A H 0.6012 0.2228 0.6289 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.7041 0.1855 0.6847 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.6076 0.2748 0.7051 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.5782(3) 0.0266(4) 0.7937(2) 0.0240(8) Uani 1 1 d . . . . .
H10A H 0.5582 0.0991 0.8202 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.6580 0.0092 0.8051 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.5354 -0.0470 0.8047 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.5860(3) -0.0772(4) 0.6517(2) 0.0271(9) Uani 1 1 d . . . . .
H11A H 0.5404 -0.1497 0.6608 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.6648 -0.0968 0.6656 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.5738 -0.0579 0.6028 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.4331(3) 0.3931(3) 0.76839(18) 0.0175(7) Uani 1 1 d . . . . .
C13 C 0.5333(3) 0.4730(3) 0.79136(18) 0.0165(7) Uani 1 1 d . . . . .
C14 C 0.5395(3) 0.6021(4) 0.77799(19) 0.0207(7) Uani 1 1 d . . . . .
H14 H 0.4782 0.6441 0.7527 0.025 Uiso 1 1 calc R . . . .
C15 C 0.6350(4) 0.6682(4) 0.8017(2) 0.0258(8) Uani 1 1 d . . . . .
H15 H 0.6386 0.7557 0.7925 0.031 Uiso 1 1 calc R . . . .
C16 C 0.7257(3) 0.6090(4) 0.8387(2) 0.0246(8) Uani 1 1 d . . . . .
H16 H 0.7915 0.6553 0.8539 0.030 Uiso 1 1 calc R . . . .
C17 C 0.7200(3) 0.4825(4) 0.8534(2) 0.0247(8) Uani 1 1 d . . . . .
H17 H 0.7812 0.4416 0.8795 0.030 Uiso 1 1 calc R . . . .
C18 C 0.6238(3) 0.4151(4) 0.8298(2) 0.0215(8) Uani 1 1 d . . . . .
H18 H 0.6201 0.3281 0.8401 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3566(3) 0.5085(3) 0.66778(18) 0.0177(7) Uani 1 1 d . . . . .
C20 C 0.4387(3) 0.5153(4) 0.6256(2) 0.0219(8) Uani 1 1 d . . . . .
H20 H 0.4960 0.4537 0.6290 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4375(3) 0.6128(4) 0.5778(2) 0.0241(8) Uani 1 1 d . . . . .
H21 H 0.4949 0.6175 0.5496 0.029 Uiso 1 1 calc R . . . .
C22 C 0.3532(4) 0.7031(4) 0.5712(2) 0.0258(9) Uani 1 1 d . . . . .
C23 C 0.2703(3) 0.6930(4) 0.6128(2) 0.0216(8) Uani 1 1 d . . . . .
H23 H 0.2121 0.7536 0.6088 0.026 Uiso 1 1 calc R . . . .
C24 C 0.2703(3) 0.5966(3) 0.65997(19) 0.0196(7) Uani 1 1 d . . . . .
H24 H 0.2115 0.5904 0.6870 0.024 Uiso 1 1 calc R . . . .
C25 C 0.3525(4) 0.8096(5) 0.5202(2) 0.0339(10) Uani 1 1 d . . . . .
H25A H 0.4219 0.8083 0.5000 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.3459 0.8901 0.5435 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.2891 0.7993 0.4843 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.346(3) . ?
U1 O1 2.346(3) 2_556 ?
U1 N1 2.539(3) 2_556 ?
U1 N1 2.539(3) . ?
U1 C1 2.792(3) . ?
U1 C1 2.792(3) 2_556 ?
U1 C2 2.802(3) 2_556 ?
U1 C2 2.802(3) . ?
U1 C4 2.769(4) 2_556 ?
U1 C4 2.769(4) . ?
U1 C5 2.753(4) . ?
U1 C5 2.753(4) 2_556 ?
Si1 C1 1.869(4) . ?
Si1 C6 1.866(4) . ?
Si1 C7 1.874(4) . ?
Si1 C8 1.862(4) . ?
Si2 C3 1.857(4) . ?
Si2 C9 1.865(4) . ?
Si2 C10 1.866(4) . ?
Si2 C11 1.872(4) . ?
O1 C12 1.302(4) . ?
N1 C12 1.296(5) . ?
N1 C19 1.427(5) . ?
C1 C2 1.421(5) . ?
C1 C5 1.429(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(5) . ?
C3 C4 1.426(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.501(5) . ?
C13 C14 1.402(5) . ?
C13 C18 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 C24 1.396(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(6) . ?
C22 C23 1.387(6) . ?
C22 C25 1.516(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 140.92(12) . 2_556 ?
O1 U1 N1 93.46(9) 2_556 . ?
O1 U1 N1 53.30(9) 2_556 2_556 ?
O1 U1 N1 53.30(9) . . ?
O1 U1 N1 93.46(9) . 2_556 ?
O1 U1 C1 119.99(10) 2_556 2_556 ?
O1 U1 C1 70.60(10) 2_556 . ?
O1 U1 C1 119.99(10) . . ?
O1 U1 C1 70.60(10) . 2_556 ?
O1 U1 C2 90.70(10) 2_556 2_556 ?
O1 U1 C2 95.05(10) . 2_556 ?
O1 U1 C2 95.05(10) 2_556 . ?
O1 U1 C2 90.70(10) . . ?
O1 U1 C4 102.94(10) 2_556 2_556 ?
O1 U1 C4 109.53(10) . 2_556 ?
O1 U1 C4 102.94(10) . . ?
O1 U1 C4 109.53(10) 2_556 . ?
O1 U1 C5 129.27(10) 2_556 2_556 ?
O1 U1 C5 80.00(10) 2_556 . ?
O1 U1 C5 129.28(10) . . ?
O1 U1 C5 80.00(10) . 2_556 ?
N1 U1 N1 73.14(13) . 2_556 ?
N1 U1 C1 86.52(10) 2_556 2_556 ?
N1 U1 C1 117.60(10) 2_556 . ?
N1 U1 C1 117.59(10) . 2_556 ?
N1 U1 C1 86.52(10) . . ?
N1 U1 C2 68.24(10) . . ?
N1 U1 C2 127.69(10) 2_556 . ?
N1 U1 C2 68.23(10) 2_556 2_556 ?
N1 U1 C2 127.68(10) . 2_556 ?
N1 U1 C4 162.78(10) . 2_556 ?
N1 U1 C4 162.78(10) 2_556 . ?
N1 U1 C4 112.63(10) 2_556 2_556 ?
N1 U1 C4 112.63(10) . . ?
N1 U1 C5 114.65(10) 2_556 2_556 ?
N1 U1 C5 133.30(10) 2_556 . ?
N1 U1 C5 133.30(10) . 2_556 ?
N1 U1 C5 114.65(10) . . ?
C1 U1 C1 150.97(15) 2_556 . ?
C1 U1 C2 29.43(11) . . ?
C1 U1 C2 142.74(10) 2_556 . ?
C1 U1 C2 142.74(11) . 2_556 ?
C1 U1 C2 29.43(11) 2_556 2_556 ?
C2 U1 C2 162.78(16) 2_556 . ?
C4 U1 C1 49.04(10) . . ?
C4 U1 C1 49.03(10) 2_556 2_556 ?
C4 U1 C1 103.74(11) . 2_556 ?
C4 U1 C1 103.74(11) 2_556 . ?
C4 U1 C2 114.78(11) . 2_556 ?
C4 U1 C2 114.78(11) 2_556 . ?
C4 U1 C2 48.02(11) 2_556 2_556 ?
C4 U1 C2 48.02(11) . . ?
C4 U1 C4 66.93(15) 2_556 . ?
C5 U1 C1 29.85(11) 2_556 2_556 ?
C5 U1 C1 121.55(11) . 2_556 ?
C5 U1 C1 121.55(11) 2_556 . ?
C5 U1 C1 29.85(11) . . ?
C5 U1 C2 117.42(11) 2_556 . ?
C5 U1 C2 48.23(11) 2_556 2_556 ?
C5 U1 C2 48.23(11) . . ?
C5 U1 C2 117.42(11) . 2_556 ?
C5 U1 C4 29.55(11) 2_556 2_556 ?
C5 U1 C4 74.00(11) . 2_556 ?
C5 U1 C4 74.00(11) 2_556 . ?
C5 U1 C4 29.55(11) . . ?
C5 U1 C5 93.28(16) 2_556 . ?
C1 Si1 C7 103.80(17) . . ?
C6 Si1 C1 113.41(17) . . ?
C6 Si1 C7 109.2(2) . . ?
C8 Si1 C1 111.81(18) . . ?
C8 Si1 C6 109.7(2) . . ?
C8 Si1 C7 108.68(19) . . ?
C3 Si2 C9 109.11(18) . . ?
C3 Si2 C10 111.13(17) . . ?
C3 Si2 C11 107.29(17) . . ?
C9 Si2 C10 111.47(19) . . ?
C9 Si2 C11 109.16(19) . . ?
C10 Si2 C11 108.58(19) . . ?
C12 O1 U1 99.9(2) . . ?
C12 N1 U1 91.1(2) . . ?
C12 N1 C19 125.0(3) . . ?
C19 N1 U1 143.9(2) . . ?
Si1 C1 U1 130.07(16) . . ?
C2 C1 U1 75.7(2) . . ?
C2 C1 Si1 125.3(3) . . ?
C2 C1 C5 105.6(3) . . ?
C5 C1 U1 73.6(2) . . ?
C5 C1 Si1 126.5(3) . . ?
U1 C2 H2 116.9 . . ?
C1 C2 U1 74.9(2) . . ?
C1 C2 H2 124.6 . . ?
C1 C2 C3 110.8(3) . . ?
C3 C2 U1 75.3(2) . . ?
C3 C2 H2 124.6 . . ?
Si2 C3 U1 126.95(16) . . ?
C2 C3 U1 75.3(2) . . ?
C2 C3 Si2 127.6(3) . . ?
C2 C3 C4 105.4(3) . . ?
C4 C3 U1 73.8(2) . . ?
C4 C3 Si2 125.4(3) . . ?
U1 C4 H4 115.5 . . ?
C3 C4 U1 76.5(2) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 U1 74.6(2) . . ?
C5 C4 C3 109.3(3) . . ?
C5 C4 H4 125.4 . . ?
U1 C5 H5 114.2 . . ?
C1 C5 U1 76.6(2) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 U1 75.8(2) . . ?
C4 C5 C1 108.9(3) . . ?
C4 C5 H5 125.6 . . ?
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 . . ?
O1 C12 U1 53.59(18) . . ?
O1 C12 C13 115.9(3) . . ?
N1 C12 U1 62.13(19) . . ?
N1 C12 O1 115.6(3) . . ?
N1 C12 C13 128.4(3) . . ?
C13 C12 U1 169.0(3) . . ?
C14 C13 C12 124.0(3) . . ?
C18 C13 C12 117.5(3) . . ?
C18 C13 C14 118.5(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.2(4) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 N1 121.6(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 N1 119.2(3) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C25 121.0(4) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C25 120.9(4) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.774
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2307462'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_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         'C47 H65 N Si4 U'
_chemical_formula_sum            'C47 H65 N Si4 U'
_chemical_formula_weight         994.39
_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                   11.6727(5)
_cell_length_b                   39.8477(12)
_cell_length_c                   11.4904(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.368(5)
_cell_angle_gamma                90
_cell_volume                     4829.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16490
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4070
_cell_measurement_theta_min      4.1610
_shelx_estimated_absorpt_T_max   0.299
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    10.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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             2008
_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  0.0715
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34122
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.438
_diffrn_reflns_theta_min         4.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -29.00   0.50    0.08    -- -102.00  61.00 -90.00   52
  2  ω    -63.00 -37.00   0.50    0.08    -- -102.00  61.00   0.00   52
  3  ω    -62.00 -29.00   0.50    0.08    -- -102.00  61.00  30.00   66
  4  ω    -64.00 -34.00   0.50    0.08    -- -102.00  61.00 -30.00   60
  5  ω     -7.00  22.00   0.50    0.05    --  -46.63  19.00-120.00   58
  6  ω    -64.00 -31.00   0.50    0.08    -- -102.00  61.00  90.00   66
  7  ω    -67.00 -29.00   0.50    0.08    -- -102.00  61.00 150.00   76
  8  ω   -175.00-109.00   0.50    0.08    -- -102.00 -61.00  60.00  132
  9  ω   -116.00 -70.00   0.50    0.05    --  -46.63-125.00 150.00   92
 10  ω   -107.00 -76.00   0.50    0.05    --  -46.63-125.00  90.00   62
 11  ω   -116.00 -71.00   0.50    0.05    --  -46.63-125.00 -90.00   90
 12  ω    -71.00  22.00   0.50    0.05    --  -46.63  86.00 141.00  186
 13  ω    -77.00 -51.00   0.50    0.08    -- -102.00  86.00 141.00   52
 14  ω   -156.00-106.00   0.50    0.08    -- -102.00 -86.00  23.00  100
 15  ω     43.00  69.00   0.50    0.08    --  104.75 -61.00-150.00   52
 16  ω     43.00  69.00   0.50    0.08    --  104.75 -61.00-180.00   52
 17  ω     41.00  67.00   0.50    0.08    --  104.75-125.00-150.00   52
 18  ω    -16.00  46.00   0.50    0.05    --   46.63 -86.00  23.00  124
 19  ω     77.00 116.00   0.50    0.08    --  104.75-125.00-150.00   78
 20  ω     82.00 108.00   0.50    0.08    --  104.75 -94.00-150.00   52
 21  ω     37.00 127.00   0.50    0.08    --  104.75 -86.00  23.00  180
 22  ω     35.00  73.00   0.50    0.08    --  104.75 -61.00  60.00   76
 23  ω    133.00 166.00   0.50    0.08    --  104.75  15.00-120.00   66
 24  ω     91.00 116.00   0.50    0.08    --  104.75  15.00-120.00   50
 25  ω     98.00 124.00   0.50    0.08    --  104.75  30.00  90.00   52
 26  ω    130.00 178.00   0.50    0.08    --  104.75  30.00  90.00   96
 27  ω    146.00 172.00   0.50    0.08    --  104.75  86.00 141.00   52
;
_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      -0.1003866000
_diffrn_orient_matrix_UB_12      -0.0043900000
_diffrn_orient_matrix_UB_13      0.0526220000
_diffrn_orient_matrix_UB_21      0.0578394000
_diffrn_orient_matrix_UB_22      -0.0342787000
_diffrn_orient_matrix_UB_23      0.0571163000
_diffrn_orient_matrix_UB_31      0.0890372000
_diffrn_orient_matrix_UB_32      0.0173273000
_diffrn_orient_matrix_UB_33      0.1263261000
_diffrn_oxdiff_digest_frames     
;
014837e44869c9f4ffb3aa7185be3de99c021260ba6
;
_diffrn_oxdiff_digest_hkl        
;
0150e1b8ea9e2ec11b8c7aab33c50154c469e1
;
_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                7794
_reflns_number_total             9679
_reflns_odcompleteness_completeness 99.46
_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 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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         1.269
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.096
_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)+(0.0183P)²+16.4450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1064
_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), C25(H25), C27(H27),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47)
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), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.8231(6) 0.63019(16) 0.7374(6) 0.0330(14) Uani 1 1 d . . . . .
C2 C 0.8685(6) 0.61212(16) 0.6593(6) 0.0315(14) Uani 1 1 d . . . . .
H2 H 0.9240 0.6211 0.6262 0.038 Uiso 1 1 calc R . . . .
C3 C 0.8208(6) 0.57906(15) 0.6371(6) 0.0311(14) Uani 1 1 d . . . . .
C4 C 0.7404(6) 0.57650(16) 0.7025(6) 0.0311(14) Uani 1 1 d . . . . .
H4 H 0.6933 0.5573 0.7051 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7439(6) 0.60724(17) 0.7614(6) 0.0339(14) Uani 1 1 d . . . . .
H5 H 0.6987 0.6121 0.8112 0.041 Uiso 1 1 calc R . . . .
C6 C 1.0493(8) 0.6524(2) 0.9671(8) 0.062(2) Uani 1 1 d . . . . .
H6A H 1.0220 0.6389 1.0219 0.094 Uiso 1 1 calc GR . . . .
H6B H 1.1005 0.6714 1.0169 0.094 Uiso 1 1 calc GR . . . .
H6C H 1.1000 0.6386 0.9363 0.094 Uiso 1 1 calc GR . . . .
C7 C 0.8133(8) 0.69548(19) 0.8877(8) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.7357 0.7030 0.8151 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.8640 0.7150 0.9324 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.7912 0.6825 0.9475 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.9596(8) 0.69315(18) 0.7201(9) 0.052(2) Uani 1 1 d . . . . .
H8A H 1.0111 0.6788 0.6918 0.078 Uiso 1 1 calc GR . . . .
H8B H 1.0101 0.7124 0.7677 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.8852 0.7011 0.6448 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.9659(7) 0.56182(19) 0.4771(7) 0.0447(18) Uani 1 1 d . . . . .
H9A H 0.9122 0.5797 0.4224 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.9748 0.5440 0.4228 0.067 Uiso 1 1 calc GR . . . .
H9C H 1.0497 0.5709 0.5325 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.7760(7) 0.51070(16) 0.4926(7) 0.0395(16) Uani 1 1 d . . . . .
H10A H 0.7275 0.5049 0.5414 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.8215 0.4908 0.4844 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.7180 0.5187 0.4067 0.059 Uiso 1 1 calc GR . . . .
C11 C 1.0188(7) 0.52685(19) 0.7288(8) 0.050(2) Uani 1 1 d . . . . .
H11A H 1.0763 0.5449 0.7778 0.076 Uiso 1 1 calc GR . . . .
H11B H 1.0665 0.5098 0.7064 0.076 Uiso 1 1 calc GR . . . .
H11C H 0.9804 0.5166 0.7812 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.4155(6) 0.61685(16) 0.5768(6) 0.0334(14) Uani 1 1 d . . . . .
C13 C 0.4120(6) 0.58669(17) 0.5094(6) 0.0336(14) Uani 1 1 d . . . . .
H13 H 0.4313 0.5650 0.5475 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3755(6) 0.59351(15) 0.3759(6) 0.0291(13) Uani 1 1 d . . . . .
C15 C 0.3576(6) 0.62885(15) 0.3631(6) 0.0309(14) Uani 1 1 d . . . . .
H15 H 0.3333 0.6411 0.2852 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3817(6) 0.64282(16) 0.4839(6) 0.0319(14) Uani 1 1 d . . . . .
H16 H 0.3762 0.6660 0.5004 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2423(7) 0.6266(2) 0.7061(8) 0.0494(19) Uani 1 1 d . . . . .
H17A H 0.2082 0.6457 0.6478 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.2378 0.6313 0.7878 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.1924 0.6065 0.6667 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.5056(8) 0.6563(3) 0.8316(9) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.5915 0.6552 0.8367 0.113 Uiso 1 1 calc GR . . . .
H18B H 0.5101 0.6556 0.9188 0.113 Uiso 1 1 calc GR . . . .
H18C H 0.4646 0.6771 0.7890 0.113 Uiso 1 1 calc GR . . . .
C19 C 0.4626(8) 0.5784(3) 0.8206(8) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.4104 0.5604 0.7651 0.099 Uiso 1 1 calc GR . . . .
H19B H 0.4527 0.5788 0.9011 0.099 Uiso 1 1 calc GR . . . .
H19C H 0.5517 0.5745 0.8398 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.1509(7) 0.5534(2) 0.2128(8) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.1475 0.5447 0.2911 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.1143 0.5369 0.1435 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.1026 0.5744 0.1871 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.4149(7) 0.52242(17) 0.3008(7) 0.0382(15) Uani 1 1 d . . . . .
H21A H 0.5019 0.5266 0.3124 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.3768 0.5047 0.2364 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.4159 0.5153 0.3829 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.3213(7) 0.57842(18) 0.0944(7) 0.0418(17) Uani 1 1 d . . . . .
H22A H 0.2774 0.6001 0.0735 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.2781 0.5626 0.0237 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.4092 0.5814 0.1069 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.5086(6) 0.69722(16) 0.3451(7) 0.0328(14) Uani 1 1 d . . . . .
C24 C 0.4372(6) 0.69510(17) 0.2099(7) 0.0383(16) Uani 1 1 d . . . . .
C25 C 0.3473(7) 0.7199(2) 0.1510(8) 0.0460(18) Uani 1 1 d . . . . .
H25 H 0.2972 0.7184 0.0607 0.055 Uiso 1 1 calc R . . . .
C26 C 0.3266(8) 0.74659(19) 0.2151(9) 0.052(2) Uani 1 1 d . . . . .
C27 C 0.3997(7) 0.74826(18) 0.3463(9) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.3881 0.7666 0.3929 0.060 Uiso 1 1 calc R . . . .
C28 C 0.4898(7) 0.72394(17) 0.4129(8) 0.0413(17) Uani 1 1 d . . . . .
C29 C 0.4585(7) 0.6676(2) 0.1334(7) 0.0465(18) Uani 1 1 d . . . . .
H29A H 0.5283 0.6737 0.1116 0.070 Uiso 1 1 calc GR . . . .
H29B H 0.3812 0.6641 0.0541 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.4801 0.6468 0.1842 0.070 Uiso 1 1 calc GR . . . .
C30 C 0.2305(10) 0.7742(3) 0.1434(12) 0.081(3) Uani 1 1 d . . . . .
H30A H 0.2618 0.7873 0.0907 0.122 Uiso 1 1 calc GR . . . .
H30B H 0.2195 0.7890 0.2060 0.122 Uiso 1 1 calc GR . . . .
H30C H 0.1490 0.7639 0.0878 0.122 Uiso 1 1 calc GR . . . .
C31 C 0.5689(8) 0.72688(19) 0.5567(8) 0.0478(18) Uani 1 1 d . . . . .
H31A H 0.5443 0.7092 0.6009 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.5548 0.7489 0.5863 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.6588 0.7244 0.5761 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.7107(6) 0.67208(16) 0.3966(6) 0.0324(14) Uani 1 1 d . . . . .
H32 H 0.7655 0.6536 0.4347 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7538(6) 0.69411(16) 0.3385(7) 0.0356(15) Uani 1 1 d . . . . .
H33 H 0.7047 0.7137 0.3039 0.043 Uiso 1 1 calc R . . . .
C34 C 0.8725(6) 0.69038(16) 0.3237(6) 0.0328(14) Uani 1 1 d . . . . .
C35 C 0.9467(7) 0.66160(17) 0.3569(7) 0.0418(17) Uani 1 1 d . . . . .
H35 H 0.9203 0.6429 0.3908 0.050 Uiso 1 1 calc R . . . .
C36 C 1.0578(7) 0.65930(18) 0.3421(7) 0.0415(17) Uani 1 1 d . . . . .
H36 H 1.1068 0.6393 0.3670 0.050 Uiso 1 1 calc R . . . .
C37 C 1.0986(7) 0.68594(18) 0.2912(7) 0.0413(16) Uani 1 1 d . . . . .
H37 H 1.1749 0.6845 0.2807 0.050 Uiso 1 1 calc R . . . .
C38 C 1.0251(7) 0.71445(19) 0.2563(8) 0.0486(19) Uani 1 1 d . . . . .
H38 H 1.0506 0.7328 0.2202 0.058 Uiso 1 1 calc R . . . .
C39 C 0.9145(7) 0.71682(17) 0.2730(8) 0.0433(17) Uani 1 1 d . . . . .
H39 H 0.8663 0.7370 0.2494 0.052 Uiso 1 1 calc R . . . .
C40 C 0.6342(6) 0.59078(16) 0.3422(6) 0.0327(14) Uani 1 1 d . . . . .
C41 C 0.6606(6) 0.57859(17) 0.2596(7) 0.0346(15) Uani 1 1 d . . . . .
C42 C 0.6964(6) 0.56254(17) 0.1677(6) 0.0341(14) Uani 1 1 d . . . . .
C43 C 0.7792(7) 0.5791(2) 0.1258(7) 0.0447(17) Uani 1 1 d . . . . .
H43 H 0.8084 0.6011 0.1546 0.054 Uiso 1 1 calc R . . . .
C44 C 0.8179(7) 0.5624(3) 0.0411(7) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.8733 0.5732 0.0119 0.063 Uiso 1 1 calc R . . . .
C45 C 0.7753(8) 0.5303(3) 0.0001(7) 0.058(2) Uani 1 1 d . . . . .
H45 H 0.8030 0.5190 -0.0558 0.070 Uiso 1 1 calc R . . . .
C46 C 0.6937(8) 0.5148(2) 0.0393(7) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.6635 0.4930 0.0085 0.059 Uiso 1 1 calc R . . . .
C47 C 0.6545(7) 0.53032(17) 0.1223(6) 0.0393(16) Uani 1 1 d . . . . .
H47 H 0.5983 0.5190 0.1491 0.047 Uiso 1 1 calc R . . . .
N1 N 0.5982(5) 0.67160(12) 0.4109(5) 0.0290(11) Uani 1 1 d . . . . .
Si1 Si 0.90724(18) 0.66862(5) 0.8266(2) 0.0407(4) Uani 1 1 d . . . . .
Si2 Si 0.89193(17) 0.54441(4) 0.57875(18) 0.0350(4) Uani 1 1 d . . . . .
Si3 Si 0.41111(17) 0.61946(6) 0.73677(18) 0.0415(5) Uani 1 1 d . . . . .
Si4 Si 0.32001(16) 0.56158(4) 0.24515(17) 0.0332(4) Uani 1 1 d . . . . .
U1 U 0.61253(2) 0.62175(2) 0.50862(2) 0.02464(8) 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 1.409(10) . ?
C1 Si1 1.870(7) . ?
C1 U1 2.744(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(9) . ?
C2 U1 2.764(6) . ?
C3 C4 1.436(9) . ?
C3 Si2 1.876(7) . ?
C3 U1 2.812(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(9) . ?
C4 U1 2.756(6) . ?
C5 H5 0.9500 . ?
C5 U1 2.703(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 Si1 1.865(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 Si1 1.870(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 Si1 1.862(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 Si2 1.859(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Si2 1.862(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Si2 1.862(7) . ?
C12 C13 1.421(9) . ?
C12 C16 1.417(9) . ?
C12 Si3 1.863(7) . ?
C12 U1 2.737(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.431(9) . ?
C13 U1 2.729(7) . ?
C14 C15 1.422(9) . ?
C14 Si4 1.861(6) . ?
C14 U1 2.763(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(9) . ?
C15 U1 2.732(6) . ?
C16 H16 0.9500 . ?
C16 U1 2.718(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 Si3 1.869(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 Si3 1.878(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 Si3 1.862(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 Si4 1.874(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 Si4 1.861(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 Si4 1.863(8) . ?
C23 C24 1.416(10) . ?
C23 C28 1.391(10) . ?
C23 N1 1.425(8) . ?
C24 C25 1.389(10) . ?
C24 C29 1.492(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(12) . ?
C26 C27 1.380(13) . ?
C26 C30 1.534(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(10) . ?
C28 C31 1.513(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.326(9) . ?
C32 N1 1.391(8) . ?
C32 U1 2.873(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.474(9) . ?
C34 C35 1.388(9) . ?
C34 C39 1.390(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.217(9) . ?
C40 U1 2.379(6) . ?
C41 C42 1.442(9) . ?
C42 C43 1.414(10) . ?
C42 C47 1.393(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.368(10) . ?
C47 H47 0.9500 . ?
N1 U1 2.252(5) . ?

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 120.7(5) . . ?
C2 C1 U1 75.9(4) . . ?
C5 C1 C2 104.4(6) . . ?
C5 C1 Si1 131.3(5) . . ?
C5 C1 U1 73.4(4) . . ?
Si1 C1 U1 132.1(3) . . ?
C1 C2 H2 124.4 . . ?
C1 C2 U1 74.3(4) . . ?
C3 C2 C1 111.3(6) . . ?
C3 C2 H2 124.4 . . ?
C3 C2 U1 77.2(4) . . ?
U1 C2 H2 115.8 . . ?
C2 C3 C4 105.5(6) . . ?
C2 C3 Si2 123.4(5) . . ?
C2 C3 U1 73.5(3) . . ?
C4 C3 Si2 128.6(5) . . ?
C4 C3 U1 72.9(3) . . ?
Si2 C3 U1 132.3(3) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 U1 77.3(3) . . ?
C5 C4 C3 107.6(6) . . ?
C5 C4 H4 126.2 . . ?
C5 C4 U1 73.1(4) . . ?
U1 C4 H4 115.6 . . ?
C1 C5 H5 124.4 . . ?
C1 C5 U1 76.6(4) . . ?
C4 C5 C1 111.2(6) . . ?
C4 C5 H5 124.4 . . ?
C4 C5 U1 77.4(4) . . ?
U1 C5 H5 113.5 . . ?
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 . . ?
C13 C12 Si3 125.4(5) . . ?
C13 C12 U1 74.6(4) . . ?
C16 C12 C13 105.8(6) . . ?
C16 C12 Si3 125.9(5) . . ?
C16 C12 U1 74.2(4) . . ?
Si3 C12 U1 131.3(3) . . ?
C12 C13 H13 124.8 . . ?
C12 C13 C14 110.5(6) . . ?
C12 C13 U1 75.2(4) . . ?
C14 C13 H13 124.8 . . ?
C14 C13 U1 76.2(4) . . ?
U1 C13 H13 115.6 . . ?
C13 C14 Si4 125.2(5) . . ?
C13 C14 U1 73.6(4) . . ?
C15 C14 C13 105.2(5) . . ?
C15 C14 Si4 127.5(5) . . ?
C15 C14 U1 73.8(3) . . ?
Si4 C14 U1 130.1(3) . . ?
C14 C15 H15 125.3 . . ?
C14 C15 U1 76.2(3) . . ?
C16 C15 C14 109.3(6) . . ?
C16 C15 H15 125.3 . . ?
C16 C15 U1 74.5(4) . . ?
U1 C15 H15 116.0 . . ?
C12 C16 H16 125.4 . . ?
C12 C16 U1 75.7(4) . . ?
C15 C16 C12 109.2(6) . . ?
C15 C16 H16 125.4 . . ?
C15 C16 U1 75.6(4) . . ?
U1 C16 H16 115.3 . . ?
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 N1 119.5(6) . . ?
C28 C23 C24 120.0(6) . . ?
C28 C23 N1 120.5(6) . . ?
C23 C24 C29 121.5(6) . . ?
C25 C24 C23 117.3(7) . . ?
C25 C24 C29 121.2(7) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 C24 124.0(8) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 117.1(7) . . ?
C25 C26 C30 121.5(9) . . ?
C27 C26 C30 121.3(9) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(8) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 119.2(7) . . ?
C23 C28 C31 120.1(6) . . ?
C27 C28 C31 120.6(7) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32 114.7 . . ?
C33 C32 N1 130.5(6) . . ?
C33 C32 U1 176.4(5) . . ?
N1 C32 H32 114.7 . . ?
N1 C32 U1 50.2(3) . . ?
U1 C32 H32 64.7 . . ?
C32 C33 H33 117.6 . . ?
C32 C33 C34 124.8(6) . . ?
C34 C33 H33 117.6 . . ?
C35 C34 C33 123.9(6) . . ?
C35 C34 C39 116.8(6) . . ?
C39 C34 C33 119.3(6) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(6) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.0(7) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.1(7) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.5(6) . . ?
C38 C39 H39 119.3 . . ?
C41 C40 U1 169.5(6) . . ?
C40 C41 C42 176.3(7) . . ?
C43 C42 C41 119.9(6) . . ?
C47 C42 C41 121.2(6) . . ?
C47 C42 C43 118.9(6) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(8) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(8) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.5(8) . . ?
C46 C47 H47 119.8 . . ?
C23 N1 U1 141.0(4) . . ?
C32 N1 C23 116.3(5) . . ?
C32 N1 U1 101.5(4) . . ?
C1 Si1 C7 114.8(3) . . ?
C6 Si1 C1 104.8(3) . . ?
C6 Si1 C7 108.6(4) . . ?
C8 Si1 C1 108.3(3) . . ?
C8 Si1 C6 109.3(4) . . ?
C8 Si1 C7 110.9(4) . . ?
C9 Si2 C3 110.2(3) . . ?
C9 Si2 C10 111.3(3) . . ?
C9 Si2 C11 108.8(4) . . ?
C10 Si2 C3 112.9(3) . . ?
C11 Si2 C3 104.1(3) . . ?
C11 Si2 C10 109.2(3) . . ?
C12 Si3 C17 107.1(3) . . ?
C12 Si3 C18 111.0(4) . . ?
C17 Si3 C18 107.5(4) . . ?
C19 Si3 C12 108.8(4) . . ?
C19 Si3 C17 108.1(4) . . ?
C19 Si3 C18 114.0(5) . . ?
C14 Si4 C20 104.6(3) . . ?
C14 Si4 C21 110.2(3) . . ?
C14 Si4 C22 111.5(3) . . ?
C21 Si4 C20 110.1(4) . . ?
C21 Si4 C22 112.4(3) . . ?
C22 Si4 C20 107.8(4) . . ?
C1 U1 C2 29.86(19) . . ?
C1 U1 C3 49.70(18) . . ?
C1 U1 C4 49.68(19) . . ?
C1 U1 C14 148.52(19) . . ?
C2 U1 C3 29.28(18) . . ?
C4 U1 C2 48.5(2) . . ?
C4 U1 C3 29.86(19) . . ?
C4 U1 C14 104.31(19) . . ?
C5 U1 C1 30.0(2) . . ?
C5 U1 C2 48.24(19) . . ?
C5 U1 C3 48.83(19) . . ?
C5 U1 C4 29.52(19) . . ?
C5 U1 C12 80.58(19) . . ?
C5 U1 C13 88.82(19) . . ?
C5 U1 C14 118.6(2) . . ?
C5 U1 C15 130.3(2) . . ?
C5 U1 C16 105.02(19) . . ?
C12 U1 C1 104.60(19) . . ?
C12 U1 C2 128.79(19) . . ?
C12 U1 C3 116.76(19) . . ?
C12 U1 C4 87.27(19) . . ?
C12 U1 C14 50.42(19) . . ?
C13 U1 C1 118.49(19) . . ?
C13 U1 C2 128.70(19) . . ?
C13 U1 C3 103.79(19) . . ?
C13 U1 C4 80.25(19) . . ?
C13 U1 C12 30.15(19) . . ?
C13 U1 C14 30.19(18) . . ?
C13 U1 C15 49.04(19) . . ?
C14 U1 C2 147.93(19) . . ?
C14 U1 C3 118.65(18) . . ?
C15 U1 C1 150.14(19) . . ?
C15 U1 C2 177.69(19) . . ?
C15 U1 C3 148.61(18) . . ?
C15 U1 C4 129.3(2) . . ?
C15 U1 C12 49.8(2) . . ?
C15 U1 C14 29.98(18) . . ?
C16 U1 C1 120.22(19) . . ?
C16 U1 C2 149.95(19) . . ?
C16 U1 C3 146.83(19) . . ?
C16 U1 C4 117.1(2) . . ?
C16 U1 C12 30.10(19) . . ?
C16 U1 C13 49.11(19) . . ?
C16 U1 C14 49.79(18) . . ?
C16 U1 C15 29.92(19) . . ?
C40 U1 C1 118.3(2) . . ?
C40 U1 C2 88.4(2) . . ?
C40 U1 C3 75.1(2) . . ?
C40 U1 C4 95.9(2) . . ?
C40 U1 C5 123.1(2) . . ?
C40 U1 C12 125.8(2) . . ?
C40 U1 C13 97.1(2) . . ?
C40 U1 C14 76.8(2) . . ?
C40 U1 C15 91.4(2) . . ?
C40 U1 C16 121.2(2) . . ?
N1 U1 C1 102.4(2) . . ?
N1 U1 C2 105.32(19) . . ?
N1 U1 C3 131.14(18) . . ?
N1 U1 C4 151.51(19) . . ?
N1 U1 C5 127.7(2) . . ?
N1 U1 C12 108.29(18) . . ?
N1 U1 C13 124.93(19) . . ?
N1 U1 C14 103.96(19) . . ?
N1 U1 C15 76.99(19) . . ?
N1 U1 C16 79.45(19) . . ?
N1 U1 C40 93.9(2) . . ?

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 0.9(7) . . . . ?
C1 C2 C3 Si2 -162.5(5) . . . . ?
C1 C2 C3 U1 67.3(5) . . . . ?
C2 C1 C5 C4 0.4(7) . . . . ?
C2 C1 C5 U1 -70.2(4) . . . . ?
C2 C1 Si1 C6 -76.6(6) . . . . ?
C2 C1 Si1 C7 164.3(5) . . . . ?
C2 C1 Si1 C8 39.9(6) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 U1 66.8(4) . . . . ?
C2 C3 Si2 C9 -29.9(6) . . . . ?
C2 C3 Si2 C10 -155.0(5) . . . . ?
C2 C3 Si2 C11 86.7(6) . . . . ?
C3 C4 C5 C1 0.2(7) . . . . ?
C3 C4 C5 U1 70.2(4) . . . . ?
C4 C3 Si2 C9 170.6(5) . . . . ?
C4 C3 Si2 C10 45.6(7) . . . . ?
C4 C3 Si2 C11 -72.8(6) . . . . ?
C5 C1 C2 C3 -0.8(7) . . . . ?
C5 C1 C2 U1 68.4(4) . . . . ?
C5 C1 Si1 C6 78.3(7) . . . . ?
C5 C1 Si1 C7 -40.7(8) . . . . ?
C5 C1 Si1 C8 -165.2(6) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C12 C13 C14 Si4 -164.0(5) . . . . ?
C12 C13 C14 U1 68.2(5) . . . . ?
C13 C12 C16 C15 0.4(7) . . . . ?
C13 C12 C16 U1 -68.5(4) . . . . ?
C13 C12 Si3 C17 -95.5(6) . . . . ?
C13 C12 Si3 C18 147.4(6) . . . . ?
C13 C12 Si3 C19 21.2(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C13 C14 C15 U1 67.4(4) . . . . ?
C13 C14 Si4 C20 78.3(6) . . . . ?
C13 C14 Si4 C21 -40.0(6) . . . . ?
C13 C14 Si4 C22 -165.5(5) . . . . ?
C14 C15 C16 C12 0.0(7) . . . . ?
C14 C15 C16 U1 68.9(4) . . . . ?
C15 C14 Si4 C20 -82.8(6) . . . . ?
C15 C14 Si4 C21 158.9(5) . . . . ?
C15 C14 Si4 C22 33.4(6) . . . . ?
C16 C12 C13 C14 -0.6(7) . . . . ?
C16 C12 C13 U1 68.2(4) . . . . ?
C16 C12 Si3 C17 62.6(6) . . . . ?
C16 C12 Si3 C18 -54.5(7) . . . . ?
C16 C12 Si3 C19 179.3(6) . . . . ?
C23 C24 C25 C26 1.8(11) . . . . ?
C24 C23 C28 C27 0.5(10) . . . . ?
C24 C23 C28 C31 -178.1(6) . . . . ?
C24 C23 N1 C32 74.8(8) . . . . ?
C24 C23 N1 U1 -89.4(8) . . . . ?
C24 C25 C26 C27 -0.5(11) . . . . ?
C24 C25 C26 C30 176.8(7) . . . . ?
C25 C26 C27 C28 -0.9(11) . . . . ?
C26 C27 C28 C23 0.9(11) . . . . ?
C26 C27 C28 C31 179.5(7) . . . . ?
C28 C23 C24 C25 -1.8(10) . . . . ?
C28 C23 C24 C29 177.4(6) . . . . ?
C28 C23 N1 C32 -106.0(7) . . . . ?
C28 C23 N1 U1 89.8(8) . . . . ?
C29 C24 C25 C26 -177.4(7) . . . . ?
C30 C26 C27 C28 -178.3(7) . . . . ?
C32 C33 C34 C35 7.1(11) . . . . ?
C32 C33 C34 C39 -173.2(7) . . . . ?
C33 C32 N1 C23 5.5(10) . . . . ?
C33 C32 N1 U1 175.4(7) . . . . ?
C33 C34 C35 C36 -179.5(7) . . . . ?
C33 C34 C39 C38 -179.5(7) . . . . ?
C34 C35 C36 C37 -0.9(12) . . . . ?
C35 C34 C39 C38 0.2(11) . . . . ?
C35 C36 C37 C38 0.0(12) . . . . ?
C36 C37 C38 C39 0.9(12) . . . . ?
C37 C38 C39 C34 -1.0(13) . . . . ?
C39 C34 C35 C36 0.8(11) . . . . ?
C41 C42 C43 C44 177.0(6) . . . . ?
C41 C42 C47 C46 -177.2(6) . . . . ?
C42 C43 C44 C45 -0.2(11) . . . . ?
C43 C42 C47 C46 0.5(10) . . . . ?
C43 C44 C45 C46 1.3(11) . . . . ?
C44 C45 C46 C47 -1.6(11) . . . . ?
C45 C46 C47 C42 0.7(10) . . . . ?
C47 C42 C43 C44 -0.7(10) . . . . ?
N1 C23 C24 C25 177.4(6) . . . . ?
N1 C23 C24 C29 -3.4(9) . . . . ?
N1 C23 C28 C27 -178.7(6) . . . . ?
N1 C23 C28 C31 2.7(10) . . . . ?
N1 C32 C33 C34 -176.0(7) . . . . ?
Si1 C1 C2 C3 160.0(5) . . . . ?
Si1 C1 C2 U1 -130.8(5) . . . . ?
Si1 C1 C5 C4 -157.6(5) . . . . ?
Si1 C1 C5 U1 131.9(6) . . . . ?
Si2 C3 C4 C5 161.7(5) . . . . ?
Si2 C3 C4 U1 -130.9(5) . . . . ?
Si3 C12 C13 C14 161.1(5) . . . . ?
Si3 C12 C13 U1 -130.1(5) . . . . ?
Si3 C12 C16 C15 -161.2(5) . . . . ?
Si3 C12 C16 U1 130.0(5) . . . . ?
Si4 C14 C15 C16 163.7(5) . . . . ?
Si4 C14 C15 U1 -128.5(5) . . . . ?
U1 C1 C2 C3 -69.2(5) . . . . ?
U1 C1 C5 C4 70.5(5) . . . . ?
U1 C1 Si1 C6 -175.4(5) . . . . ?
U1 C1 Si1 C7 65.5(5) . . . . ?
U1 C1 Si1 C8 -59.0(5) . . . . ?
U1 C2 C3 C4 -66.3(4) . . . . ?
U1 C2 C3 Si2 130.2(4) . . . . ?
U1 C3 C4 C5 -67.4(4) . . . . ?
U1 C3 Si2 C9 68.2(5) . . . . ?
U1 C3 Si2 C10 -56.9(5) . . . . ?
U1 C3 Si2 C11 -175.3(4) . . . . ?
U1 C4 C5 C1 -70.1(5) . . . . ?
U1 C12 C13 C14 -68.8(5) . . . . ?
U1 C12 C16 C15 68.9(4) . . . . ?
U1 C12 Si3 C17 163.5(4) . . . . ?
U1 C12 Si3 C18 46.4(6) . . . . ?
U1 C12 Si3 C19 -79.8(5) . . . . ?
U1 C13 C14 C15 -67.6(4) . . . . ?
U1 C13 C14 Si4 127.8(5) . . . . ?
U1 C14 C15 C16 -67.8(4) . . . . ?
U1 C14 Si4 C20 176.5(4) . . . . ?
U1 C14 Si4 C21 58.2(5) . . . . ?
U1 C14 Si4 C22 -67.3(5) . . . . ?
U1 C15 C16 C12 -68.9(5) . . . . ?
U1 C32 N1 C23 -169.9(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 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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 2307466'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_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         'C37 H58 N Se Si4 U'
_chemical_formula_sum            'C37 H58 N Se Si4 U'
_chemical_formula_weight         946.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Se1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0681(3)
_cell_length_b                   10.8397(4)
_cell_length_c                   21.7912(10)
_cell_angle_alpha                79.668(4)
_cell_angle_beta                 78.947(3)
_cell_angle_gamma                64.651(3)
_cell_volume                     2096.62(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7086
_cell_measurement_temperature    99.94(11)
_cell_measurement_theta_max      27.9280
_cell_measurement_theta_min      3.8600
_shelx_estimated_absorpt_T_max   0.442
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    4.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83474
_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    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19698
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.772
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  -7.00   1.00    2.00    --  -11.04 -19.00   0.00   30
  2  ω    -10.00  26.00   1.00    2.00    --  -11.04 -99.00-150.00   36
  3  ω    -42.00   4.00   1.00    2.00    --  -11.04  77.00 -30.00   46
  4  ω    -12.00  87.00   1.00    2.00    --   12.53  37.00-180.00   99
  5  ω     44.00  90.00   1.00    2.00    --   12.53 178.00 120.00   46
  6  ω    -12.00  84.00   1.00    2.00    --   12.53  37.00 -90.00   96
;
_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      0.0146846000
_diffrn_orient_matrix_UB_12      0.0373367000
_diffrn_orient_matrix_UB_13      -0.0287578000
_diffrn_orient_matrix_UB_21      -0.0092047000
_diffrn_orient_matrix_UB_22      -0.0453757000
_diffrn_orient_matrix_UB_23      -0.0168941000
_diffrn_orient_matrix_UB_31      -0.0766822000
_diffrn_orient_matrix_UB_32      0.0430533000
_diffrn_orient_matrix_UB_33      0.0009432000
_diffrn_oxdiff_digest_frames     
;
0106dc68243ad920616c7d3d1e4a50f13400031fa89
;
_diffrn_oxdiff_digest_hkl        
;
01b994b631e9fb6cfcbf50cfdfa2553e8db314
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8366
_reflns_number_total             9880
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (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    ?
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      0.929
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0873
_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(C4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C25(H25), C27(H27),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.52409(2) 0.66877(2) 0.27311(2) 0.00993(6) Uani 1 1 d . . . . .
Se1 Se 0.26629(5) 0.65765(5) 0.24438(3) 0.01783(12) Uani 1 1 d . . . . .
Si1 Si 0.59703(15) 0.94487(14) 0.13093(7) 0.0147(3) Uani 1 1 d . . . . .
Si2 Si 0.19382(14) 0.98960(13) 0.36670(7) 0.0154(3) Uani 1 1 d . . . . .
Si3 Si 0.56982(15) 0.26044(13) 0.31211(7) 0.0159(3) Uani 1 1 d . . . . .
Si4 Si 0.75997(15) 0.58650(13) 0.42763(7) 0.0150(3) Uani 1 1 d . . . . .
N1 N 0.6679(5) 0.5743(5) 0.1998(3) 0.0462(15) Uani 1 1 d . U . . .
C1 C 0.5314(5) 0.9143(4) 0.2160(2) 0.0109(10) Uani 1 1 d . . . . .
C2 C 0.3821(5) 0.9461(4) 0.2442(2) 0.0127(10) Uani 1 1 d . . . . .
H2 H 0.3026 0.9745 0.2216 0.015 Uiso 1 1 calc R . . . .
C3 C 0.3694(5) 0.9294(4) 0.3102(2) 0.0134(11) Uani 1 1 d . . . . .
C4 C 0.5163(5) 0.8853(4) 0.3247(2) 0.0123(10) Uani 1 1 d . U . . .
H4 H 0.5434 0.8662 0.3650 0.015 Uiso 1 1 calc R . . . .
C5 C 0.6124(5) 0.8755(4) 0.2689(2) 0.0126(10) Uani 1 1 d . . . . .
H5 H 0.7143 0.8478 0.2662 0.015 Uiso 1 1 calc R . . . .
C6 C 0.5039(6) 0.8875(5) 0.0833(3) 0.0219(12) Uani 1 1 d . . . . .
H6A H 0.5313 0.7905 0.0934 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.5339 0.9068 0.0394 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.3984 0.9354 0.0926 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.5424(7) 1.1339(5) 0.1114(3) 0.0323(15) Uani 1 1 d . . . . .
H7A H 0.4370 1.1813 0.1213 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.5707 1.1536 0.0674 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.5913 1.1637 0.1356 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.8023(5) 0.8539(6) 0.1163(3) 0.0264(13) Uani 1 1 d . . . . .
H8A H 0.8458 0.8727 0.1472 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.8374 0.8854 0.0751 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.8296 0.7569 0.1193 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.0674(5) 1.1576(5) 0.3301(3) 0.0237(13) Uani 1 1 d . . . . .
H9A H 0.1138 1.2209 0.3225 0.036 Uiso 1 1 calc GR . . . .
H9B H -0.0234 1.1932 0.3580 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.0464 1.1453 0.2910 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.0929(5) 0.8753(5) 0.3851(3) 0.0205(12) Uani 1 1 d . . . . .
H10A H 0.0757 0.8564 0.3467 0.031 Uiso 1 1 calc GR . . . .
H10B H -0.0003 0.9199 0.4101 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.1513 0.7908 0.4080 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.2401(6) 1.0138(6) 0.4412(3) 0.0315(15) Uani 1 1 d . . . . .
H11A H 0.2981 0.9260 0.4619 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.1503 1.0584 0.4682 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.2957 1.0695 0.4319 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.5523(5) 0.4214(5) 0.3407(3) 0.0153(11) Uani 1 1 d . . . . .
C13 C 0.6765(5) 0.4437(5) 0.3491(3) 0.0150(11) Uani 1 1 d . . . . .
H13 H 0.7737 0.3921 0.3330 0.018 Uiso 1 1 calc R . . . .
C14 C 0.6333(5) 0.5545(5) 0.3852(2) 0.0148(11) Uani 1 1 d . . . . .
C15 C 0.4758(5) 0.6006(5) 0.4000(2) 0.0125(10) Uani 1 1 d . . . . .
H15 H 0.4146 0.6728 0.4235 0.015 Uiso 1 1 calc R . . . .
C16 C 0.4282(5) 0.5204(5) 0.3735(2) 0.0142(11) Uani 1 1 d . . . . .
H16 H 0.3306 0.5305 0.3769 0.017 Uiso 1 1 calc R . . . .
C17 C 0.3878(6) 0.2766(5) 0.2969(3) 0.0313(16) Uani 1 1 d . . . . .
H17A H 0.3168 0.3023 0.3337 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.3973 0.1902 0.2869 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.3550 0.3457 0.2622 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.6434(6) 0.1196(5) 0.3762(3) 0.0212(12) Uani 1 1 d . . . . .
H18A H 0.7241 0.1272 0.3903 0.032 Uiso 1 1 calc GR . . . .
H18B H 0.6779 0.0323 0.3606 0.032 Uiso 1 1 calc GR . . . .
H18C H 0.5661 0.1270 0.4107 0.032 Uiso 1 1 calc GR . . . .
C19 C 0.7095(6) 0.2201(5) 0.2406(3) 0.0284(14) Uani 1 1 d . . . . .
H19A H 0.6696 0.2844 0.2055 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.7334 0.1287 0.2319 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.7976 0.2263 0.2478 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.6472(6) 0.7026(5) 0.4884(3) 0.0267(14) Uani 1 1 d . . . . .
H20A H 0.5945 0.7930 0.4685 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.7109 0.7062 0.5150 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.5777 0.6688 0.5133 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.8734(6) 0.4158(5) 0.4674(3) 0.0300(15) Uani 1 1 d . . . . .
H21A H 0.8090 0.3774 0.4935 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.9349 0.4265 0.4929 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.9347 0.3554 0.4363 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.8882(6) 0.6572(6) 0.3777(3) 0.0275(13) Uani 1 1 d . . . . .
H22A H 0.9482 0.5968 0.3464 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.9509 0.6653 0.4035 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.8319 0.7462 0.3574 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.7929(6) 0.5059(5) 0.1571(3) 0.0296(15) Uani 1 1 d . . . . .
C24 C 0.9328(6) 0.4825(5) 0.1694(3) 0.0244(13) Uani 1 1 d . . . . .
C25 C 1.0571(6) 0.4149(5) 0.1270(3) 0.0232(13) Uani 1 1 d . . . . .
H25 H 1.1503 0.4017 0.1346 0.028 Uiso 1 1 calc R . . . .
C26 C 1.0457(6) 0.3670(5) 0.0741(3) 0.0206(12) Uani 1 1 d . . . . .
C27 C 0.9040(6) 0.3908(5) 0.0638(3) 0.0280(14) Uani 1 1 d . . . . .
H27 H 0.8936 0.3605 0.0285 0.034 Uiso 1 1 calc R . . . .
C28 C 0.7777(6) 0.4576(5) 0.1041(3) 0.0310(14) Uani 1 1 d . U . . .
C29 C 0.9526(8) 0.5322(6) 0.2261(3) 0.0469(19) Uani 1 1 d . . . . .
H29A H 0.8952 0.6295 0.2253 0.070 Uiso 1 1 calc GR . . . .
H29B H 1.0554 0.5126 0.2252 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.9199 0.4862 0.2638 0.070 Uiso 1 1 calc GR . . . .
C30 C 1.1817(6) 0.2939(6) 0.0305(3) 0.0346(16) Uani 1 1 d . . . . .
H30A H 1.2183 0.1969 0.0431 0.052 Uiso 1 1 calc GR . . . .
H30B H 1.2564 0.3257 0.0321 0.052 Uiso 1 1 calc GR . . . .
H30C H 1.1575 0.3125 -0.0117 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.6266(7) 0.4816(7) 0.0890(4) 0.059(2) Uani 1 1 d . U . . .
H31A H 0.5654 0.4697 0.1272 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.6384 0.4169 0.0613 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.5805 0.5732 0.0689 0.089 Uiso 1 1 calc GR . . . .
C32 C 0.1920(5) 0.7897(5) 0.1738(3) 0.0152(11) Uani 1 1 d . . . . .
C33 C 0.0997(5) 0.9262(5) 0.1821(3) 0.0178(12) Uani 1 1 d . . . . .
H33 H 0.0724 0.9535 0.2223 0.021 Uiso 1 1 calc R . . . .
C34 C 0.0477(6) 1.0219(5) 0.1315(3) 0.0223(13) Uani 1 1 d . . . . .
H34 H -0.0135 1.1126 0.1380 0.027 Uiso 1 1 calc R . . . .
C35 C 0.0862(6) 0.9833(6) 0.0715(3) 0.0275(14) Uani 1 1 d . . . . .
H35 H 0.0535 1.0481 0.0373 0.033 Uiso 1 1 calc R . . . .
C36 C 0.1744(6) 0.8464(6) 0.0623(3) 0.0264(13) Uani 1 1 d . . . . .
H36 H 0.1981 0.8191 0.0221 0.032 Uiso 1 1 calc R . . . .
C37 C 0.2268(5) 0.7506(6) 0.1132(3) 0.0209(12) Uani 1 1 d . . . . .
H37 H 0.2858 0.6594 0.1067 0.025 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 Se1 2.8392(5) . ?
U1 N1 2.032(5) . ?
U1 C1 2.754(5) . ?
U1 C2 2.732(4) . ?
U1 C3 2.763(4) . ?
U1 C4 2.745(4) . ?
U1 C5 2.724(5) . ?
U1 C12 2.744(5) . ?
U1 C13 2.715(5) . ?
U1 C14 2.736(5) . ?
U1 C15 2.736(5) . ?
U1 C16 2.750(5) . ?
Se1 C32 1.925(5) . ?
Si1 C1 1.865(5) . ?
Si1 C6 1.856(5) . ?
Si1 C7 1.869(6) . ?
Si1 C8 1.860(5) . ?
Si2 C3 1.879(5) . ?
Si2 C9 1.858(5) . ?
Si2 C10 1.863(5) . ?
Si2 C11 1.863(6) . ?
Si3 C12 1.884(5) . ?
Si3 C17 1.854(5) . ?
Si3 C18 1.869(5) . ?
Si3 C19 1.864(6) . ?
Si4 C14 1.884(5) . ?
Si4 C20 1.851(5) . ?
Si4 C21 1.864(5) . ?
Si4 C22 1.857(6) . ?
N1 C23 1.413(7) . ?
C1 C2 1.426(7) . ?
C1 C5 1.437(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(7) . ?
C3 C4 1.426(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(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 1.420(7) . ?
C12 C16 1.416(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.417(6) . ?
C14 C15 1.432(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(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 C24 1.391(8) . ?
C23 C28 1.409(9) . ?
C24 C25 1.404(7) . ?
C24 C29 1.511(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(7) . ?
C26 C27 1.392(8) . ?
C26 C30 1.499(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(8) . ?
C28 C31 1.522(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.393(6) . ?
C32 C37 1.395(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(8) . ?
C37 H37 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 Se1 97.98(18) . . ?
N1 U1 C1 89.11(17) . . ?
N1 U1 C2 112.59(18) . . ?
N1 U1 C3 139.41(18) . . ?
N1 U1 C4 127.13(19) . . ?
N1 U1 C5 98.12(19) . . ?
N1 U1 C12 91.71(18) . . ?
N1 U1 C13 87.18(18) . . ?
N1 U1 C14 111.58(19) . . ?
N1 U1 C15 135.88(18) . . ?
N1 U1 C16 120.78(17) . . ?
C1 U1 Se1 107.53(9) . . ?
C1 U1 C3 50.38(15) . . ?
C2 U1 Se1 85.29(10) . . ?
C2 U1 C1 30.13(14) . . ?
C2 U1 C3 29.64(14) . . ?
C2 U1 C4 48.54(14) . . ?
C2 U1 C12 153.81(15) . . ?
C2 U1 C14 122.42(14) . . ?
C2 U1 C15 110.07(14) . . ?
C2 U1 C16 124.11(14) . . ?
C3 U1 Se1 93.02(10) . . ?
C4 U1 Se1 122.82(9) . . ?
C4 U1 C1 49.85(15) . . ?
C4 U1 C3 30.02(13) . . ?
C4 U1 C16 103.80(15) . . ?
C5 U1 Se1 133.94(9) . . ?
C5 U1 C1 30.41(14) . . ?
C5 U1 C2 48.72(13) . . ?
C5 U1 C3 49.41(14) . . ?
C5 U1 C4 29.47(14) . . ?
C5 U1 C12 140.35(14) . . ?
C5 U1 C14 90.32(15) . . ?
C5 U1 C15 101.50(15) . . ?
C5 U1 C16 130.92(15) . . ?
C12 U1 Se1 81.66(10) . . ?
C12 U1 C1 170.58(14) . . ?
C12 U1 C3 128.62(15) . . ?
C12 U1 C4 123.56(15) . . ?
C12 U1 C16 29.88(13) . . ?
C13 U1 Se1 111.80(11) . . ?
C13 U1 C1 140.64(14) . . ?
C13 U1 C2 152.43(14) . . ?
C13 U1 C3 124.35(15) . . ?
C13 U1 C4 104.38(14) . . ?
C13 U1 C5 111.84(14) . . ?
C13 U1 C12 30.14(14) . . ?
C13 U1 C14 30.14(13) . . ?
C13 U1 C15 48.85(14) . . ?
C13 U1 C16 48.77(14) . . ?
C14 U1 Se1 122.50(11) . . ?
C14 U1 C1 120.55(14) . . ?
C14 U1 C3 94.42(14) . . ?
C14 U1 C4 75.54(14) . . ?
C14 U1 C12 50.63(14) . . ?
C14 U1 C15 30.34(14) . . ?
C14 U1 C16 49.89(15) . . ?
C15 U1 Se1 96.12(10) . . ?
C15 U1 C1 125.55(14) . . ?
C15 U1 C3 80.83(14) . . ?
C15 U1 C4 75.99(15) . . ?
C15 U1 C12 49.53(14) . . ?
C15 U1 C16 29.59(14) . . ?
C16 U1 Se1 72.65(10) . . ?
C16 U1 C1 150.05(13) . . ?
C16 U1 C3 99.81(15) . . ?
C32 Se1 U1 110.41(15) . . ?
C1 Si1 C7 107.3(2) . . ?
C6 Si1 C1 109.1(2) . . ?
C6 Si1 C7 109.2(3) . . ?
C6 Si1 C8 111.8(2) . . ?
C8 Si1 C1 109.8(2) . . ?
C8 Si1 C7 109.4(3) . . ?
C9 Si2 C3 106.7(2) . . ?
C9 Si2 C10 107.4(2) . . ?
C9 Si2 C11 109.6(3) . . ?
C10 Si2 C3 116.0(2) . . ?
C11 Si2 C3 108.1(2) . . ?
C11 Si2 C10 109.0(3) . . ?
C17 Si3 C12 111.0(2) . . ?
C17 Si3 C18 111.0(3) . . ?
C17 Si3 C19 111.3(3) . . ?
C18 Si3 C12 105.6(2) . . ?
C19 Si3 C12 110.2(2) . . ?
C19 Si3 C18 107.6(2) . . ?
C20 Si4 C14 109.2(2) . . ?
C20 Si4 C21 108.7(3) . . ?
C20 Si4 C22 109.0(3) . . ?
C21 Si4 C14 105.5(2) . . ?
C22 Si4 C14 116.1(3) . . ?
C22 Si4 C21 108.2(3) . . ?
C23 N1 U1 166.8(5) . . ?
Si1 C1 U1 123.8(2) . . ?
C2 C1 U1 74.1(3) . . ?
C2 C1 Si1 127.0(4) . . ?
C2 C1 C5 103.6(4) . . ?
C5 C1 U1 73.7(3) . . ?
C5 C1 Si1 128.7(4) . . ?
U1 C2 H2 115.5 . . ?
C1 C2 U1 75.8(2) . . ?
C1 C2 H2 124.0 . . ?
C3 C2 U1 76.4(3) . . ?
C3 C2 C1 112.0(4) . . ?
C3 C2 H2 124.0 . . ?
Si2 C3 U1 126.6(2) . . ?
C2 C3 U1 74.0(2) . . ?
C2 C3 Si2 127.0(4) . . ?
C2 C3 C4 105.3(4) . . ?
C4 C3 U1 74.3(2) . . ?
C4 C3 Si2 126.4(4) . . ?
U1 C4 H4 116.3 . . ?
C3 C4 U1 75.7(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 U1 74.4(3) . . ?
C5 C4 C3 109.0(4) . . ?
C5 C4 H4 125.5 . . ?
U1 C5 H5 114.9 . . ?
C1 C5 U1 75.9(3) . . ?
C1 C5 H5 125.0 . . ?
C4 C5 U1 76.1(3) . . ?
C4 C5 C1 110.1(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 128.9(3) . . ?
C13 C12 U1 73.8(3) . . ?
C13 C12 Si3 123.0(3) . . ?
C16 C12 U1 75.3(3) . . ?
C16 C12 Si3 129.4(4) . . ?
C16 C12 C13 105.4(4) . . ?
U1 C13 H13 115.6 . . ?
C12 C13 U1 76.1(3) . . ?
C12 C13 H13 124.3 . . ?
C14 C13 U1 75.7(3) . . ?
C14 C13 C12 111.4(4) . . ?
C14 C13 H13 124.3 . . ?
Si4 C14 U1 132.1(2) . . ?
C13 C14 U1 74.1(3) . . ?
C13 C14 Si4 125.3(3) . . ?
C13 C14 C15 104.6(4) . . ?
C15 C14 U1 74.8(3) . . ?
C15 C14 Si4 126.7(4) . . ?
U1 C15 H15 116.1 . . ?
C14 C15 U1 74.8(3) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 U1 75.8(3) . . ?
C16 C15 C14 109.5(4) . . ?
C16 C15 H15 125.3 . . ?
U1 C16 H16 117.0 . . ?
C12 C16 U1 74.9(3) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 U1 74.7(3) . . ?
C15 C16 C12 109.2(4) . . ?
C15 C16 H16 125.4 . . ?
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 N1 118.8(6) . . ?
C24 C23 C28 120.1(5) . . ?
C28 C23 N1 121.0(6) . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 C29 121.3(5) . . ?
C25 C24 C29 119.7(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.3(5) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 117.1(5) . . ?
C25 C26 C30 120.4(5) . . ?
C27 C26 C30 122.5(5) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.9(5) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C31 121.7(6) . . ?
C27 C28 C23 118.7(5) . . ?
C27 C28 C31 119.6(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Se1 121.0(4) . . ?
C33 C32 C37 118.2(5) . . ?
C37 C32 Se1 120.9(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(6) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(5) . . ?
C36 C37 H37 119.7 . . ?

_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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 2307470'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_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         'C37 H58 N S Si4 U'
_chemical_formula_sum            'C37 H58 N S Si4 U'
_chemical_formula_weight         899.29
_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                   10.0682(3)
_cell_length_b                   10.8253(2)
_cell_length_c                   21.6993(4)
_cell_angle_alpha                75.824(2)
_cell_angle_beta                 86.687(2)
_cell_angle_gamma                64.544(2)
_cell_volume                     2067.35(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19476
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3240
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   0.250
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    12.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.2
_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  0.0677
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26074
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.320
_diffrn_reflns_theta_min         4.209
_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 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    112.00 172.00   0.50    0.05    --  104.75  15.00 150.00  120
  2  ω     93.00 136.00   0.50    0.05    --  104.75  45.00   0.00   86
  3  ω    109.00 137.00   0.50    0.05    --  104.75  45.00 -30.00   56
  4  ω    143.00 177.00   0.50    0.05    --  104.75  45.00 -30.00   68
  5  ω    -24.00  26.00   0.50    0.05    --  -46.66  19.00 -60.00  100
  6  ω    -23.00  28.00   0.50    0.05    --  -46.66  19.00   0.00  102
  7  ω    -40.00  -1.00   0.50    0.05    --  -46.66  37.00-180.00   78
  8  ω     25.00 117.00   0.50    0.05    --   46.66  82.00-148.00  184
  9  ω     82.00 177.00   0.50    0.05    --  104.75  82.00-148.00  190
 10  ω    118.00 166.00   0.50    0.05    --  104.75 125.00 -30.00   96
 11  ω     81.00 111.00   0.50    0.05    --  104.75 125.00 -30.00   60
 12  ω     36.00 108.00   0.50    0.05    --  104.75 -77.00 -60.00  144
 13  ω     46.00  71.00   0.50    0.05    --  104.75 -61.00-150.00   50
 14  ω     32.00  71.00   0.50    0.05    --  104.75 -61.00-120.00   78
 15  ω     46.00  92.00   0.50    0.05    --   46.66-125.00-180.00   92
 16  ω     32.00  58.00   0.50    0.05    --  104.75-125.00   0.00   52
 17  ω     32.00 108.00   0.50    0.05    --  104.75 -94.00 -60.00  152
 18  ω     90.00 115.00   0.50    0.05    --  104.75-125.00   0.00   50
 19  ω     77.00 112.00   0.50    0.05    --  104.75 -82.00  89.00   70
 20  ω     46.00  91.00   0.50    0.05    --  104.75 -94.00  30.00   90
 21  ω     75.00 117.00   0.50    0.05    --  104.75-132.00 149.06   84
 22  ω     39.00  70.00   0.50    0.05    --  104.75-132.00 149.06   62
 23  ω     -7.00  25.00   0.50    0.05    --   46.66 -82.00  89.00   64
 24  ω    -71.00  12.00   0.50    0.05    --  -46.66  82.00-148.00  166
 25  ω   -117.00 -84.00   0.50    0.05    -- -102.00 125.00-120.00   66
 26  ω   -117.00 -74.00   0.50    0.05    -- -102.00 125.00-180.00   86
 27  ω    -81.00 -55.00   0.50    0.05    -- -102.00  82.00-148.00   52
 28  ω    -69.00 -35.00   0.50    0.05    -- -102.00 125.00-120.00   68
 29  ω   -116.00 -45.00   0.50    0.05    -- -102.00 125.00  60.00  142
 30  ω    -98.00 -44.00   0.50    0.05    -- -102.00 125.00 120.00  108
 31  ω    -68.00 -31.00   0.50    0.05    -- -102.00  61.00 150.00   74
 32  ω    -94.00 -69.00   0.50    0.05    -- -102.00  77.00  90.00   50
 33  ω    -66.00 -29.00   0.50    0.05    -- -102.00  61.00  60.00   74
 34  ω    -66.00 -29.00   0.50    0.05    -- -102.00  61.00  90.00   74
 35  ω    -59.00 -32.00   0.50    0.05    -- -102.00  61.00  30.00   54
 36  ω    -94.00 -68.00   0.50    0.05    -- -102.00  77.00   0.00   52
 37  ω    -69.00 -29.00   0.50    0.05    -- -102.00  61.00-150.00   80
 38  ω   -127.00 -99.00   0.50    0.05    -- -102.00 -45.00 120.00   56
 39  ω   -175.00-109.00   0.50    0.05    -- -102.00 -82.00  89.00  132
 40  ω   -167.00-132.00   0.50    0.05    -- -102.00 -45.00 120.00   70
 41  ω   -173.00 -86.00   0.50    0.05    -- -102.00 -61.00 150.00  174
 42  ω    -96.00 -23.00   0.50    0.05    --  -46.66 -82.00  89.00  146
 43  ω   -116.00 -71.00   0.50    0.05    --  -46.66-125.00-120.00   90
;
_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      -0.0049977000
_diffrn_orient_matrix_UB_12      -0.0634804000
_diffrn_orient_matrix_UB_13      -0.0556018000
_diffrn_orient_matrix_UB_21      -0.1228288000
_diffrn_orient_matrix_UB_22      -0.0386675000
_diffrn_orient_matrix_UB_23      0.0312457000
_diffrn_orient_matrix_UB_31      -0.1170108000
_diffrn_orient_matrix_UB_32      0.1445388000
_diffrn_orient_matrix_UB_33      -0.0361935000
_diffrn_oxdiff_digest_frames     
;
01ab2597db371ff254d503f903f3c408ba03942630a
;
_diffrn_oxdiff_digest_hkl        
;
01cdd172d6435b49cf50f6dbd24d4c353b1439
;
_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                7917
_reflns_number_total             8249
_reflns_odcompleteness_completeness 99.63
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         3.031
_refine_diff_density_min         -2.830
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.071
_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)+(0.0771P)²+5.0687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1184
_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), C25(H25), C27(H27),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
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), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.41437(2) 0.72686(2) 0.77234(2) 0.01186(9) Uani 1 1 d . . . . .
S1 S 0.15577(16) 0.72076(15) 0.75221(7) 0.0193(3) Uani 1 1 d . . . . .
Si1 Si 0.39715(17) 1.05011(16) 0.61909(7) 0.0176(3) Uani 1 1 d . . . . .
Si2 Si 0.13843(17) 1.02135(15) 0.86670(7) 0.0158(3) Uani 1 1 d . . . . .
Si3 Si 0.73466(17) 0.60837(16) 0.92015(7) 0.0169(3) Uani 1 1 d . . . . .
Si4 Si 0.48208(17) 0.30645(15) 0.81772(7) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.5417(6) 0.6523(5) 0.7051(2) 0.0182(10) Uani 1 1 d . . . . .
C1 C 0.3855(6) 0.9904(6) 0.7071(3) 0.0163(11) Uani 1 1 d . . . . .
C2 C 0.2550(6) 1.0127(6) 0.7393(3) 0.0142(11) Uani 1 1 d . . . . .
H2 H 0.1608 1.0463 0.7188 0.017 Uiso 1 1 calc R . . . .
C3 C 0.2815(6) 0.9787(6) 0.8064(3) 0.0163(11) Uani 1 1 d . . . . .
C4 C 0.4373(6) 0.9327(6) 0.8154(3) 0.0163(11) Uani 1 1 d . . . . .
H4 H 0.4896 0.9027 0.8554 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5004(6) 0.9387(5) 0.7561(3) 0.0144(10) Uani 1 1 d . . . . .
H5 H 0.6020 0.9131 0.7494 0.017 Uiso 1 1 calc R . . . .
C6 C 0.3819(10) 1.2341(7) 0.6032(3) 0.0348(17) Uani 1 1 d . . . . .
H6A H 0.2947 1.2921 0.6228 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.3729 1.2746 0.5571 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.4702 1.2318 0.6212 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.2369(8) 1.0547(9) 0.5787(3) 0.0343(16) Uani 1 1 d . . . . .
H7A H 0.2499 0.9581 0.5824 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.2295 1.1032 0.5337 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.1466 1.1052 0.5989 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.5743(7) 0.9358(7) 0.5902(3) 0.0276(14) Uani 1 1 d . . . . .
H8A H 0.6558 0.9166 0.6191 0.041 Uiso 1 1 calc GR . . . .
H8B H 0.5878 0.9839 0.5474 0.041 Uiso 1 1 calc GR . . . .
H8C H 0.5727 0.8467 0.5888 0.041 Uiso 1 1 calc GR . . . .
C9 C -0.0100(7) 1.1977(6) 0.8303(3) 0.0233(13) Uani 1 1 d . . . . .
H9A H 0.0289 1.2687 0.8231 0.035 Uiso 1 1 calc GR . . . .
H9B H -0.0912 1.2212 0.8590 0.035 Uiso 1 1 calc GR . . . .
H9C H -0.0461 1.1963 0.7896 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.0499(8) 0.8970(7) 0.8894(3) 0.0249(13) Uani 1 1 d . . . . .
H10A H -0.0058 0.9031 0.8524 0.037 Uiso 1 1 calc GR . . . .
H10B H -0.0171 0.9225 0.9236 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.1261 0.8004 0.9043 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.2251(8) 1.0270(7) 0.9397(3) 0.0282(14) Uani 1 1 d . . . . .
H11A H 0.2962 0.9315 0.9608 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.1485 1.0642 0.9689 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.2759 1.0882 0.9274 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.5869(6) 0.5827(6) 0.8829(3) 0.0166(11) Uani 1 1 d . . . . .
C13 C 0.6112(6) 0.4816(5) 0.8473(3) 0.0150(11) Uani 1 1 d . . . . .
H13 H 0.7008 0.4356 0.8283 0.018 Uiso 1 1 calc R . . . .
C14 C 0.4828(6) 0.4584(6) 0.8439(3) 0.0152(11) Uani 1 1 d . . . . .
C15 C 0.3768(6) 0.5482(6) 0.8789(3) 0.0158(11) Uani 1 1 d . . . . .
H15 H 0.2796 0.5561 0.8854 0.019 Uiso 1 1 calc R . . . .
C16 C 0.4395(6) 0.6236(5) 0.9023(3) 0.0166(11) Uani 1 1 d . . . . .
H16 H 0.3912 0.6905 0.9269 0.020 Uiso 1 1 calc R . . . .
C17 C 0.6522(7) 0.7136(7) 0.9810(3) 0.0252(13) Uani 1 1 d . . . . .
H17A H 0.5921 0.8123 0.9593 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.7312 0.7078 1.0075 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.5903 0.6754 1.0078 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.8366(7) 0.6925(8) 0.8636(3) 0.0289(14) Uani 1 1 d . . . . .
H18A H 0.8872 0.6330 0.8343 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.9091 0.7030 0.8876 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.7668 0.7855 0.8393 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.8674(8) 0.4263(7) 0.9620(4) 0.0317(16) Uani 1 1 d . . . . .
H19A H 0.8145 0.3801 0.9907 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.9425 0.4316 0.9867 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.9150 0.3716 0.9306 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.5865(9) 0.2810(7) 0.7446(3) 0.0316(15) Uani 1 1 d . . . . .
H20A H 0.5290 0.3561 0.7079 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.6046 0.1892 0.7375 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.6808 0.2845 0.7498 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.5840(7) 0.1458(6) 0.8830(3) 0.0230(12) Uani 1 1 d . . . . .
H21A H 0.6804 0.1411 0.8924 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.5978 0.0612 0.8695 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.5272 0.1510 0.9213 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.2912(8) 0.3296(7) 0.8062(4) 0.0334(16) Uani 1 1 d . . . . .
H22A H 0.2422 0.3345 0.8464 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.2934 0.2493 0.7921 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.2370 0.4170 0.7739 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.6311(7) 0.5901(6) 0.6596(3) 0.0195(12) Uani 1 1 d . . . . .
C24 C 0.5671(7) 0.5647(6) 0.6103(3) 0.0212(12) Uani 1 1 d . . . . .
C25 C 0.6584(7) 0.5001(6) 0.5655(3) 0.0241(13) Uani 1 1 d . . . . .
H25 H 0.6154 0.4831 0.5325 0.029 Uiso 1 1 calc R . . . .
C26 C 0.8090(7) 0.4600(6) 0.5672(3) 0.0217(12) Uani 1 1 d . . . . .
C27 C 0.8676(7) 0.4865(6) 0.6166(3) 0.0230(12) Uani 1 1 d . . . . .
H27 H 0.9707 0.4590 0.6189 0.028 Uiso 1 1 calc R . . . .
C28 C 0.7842(7) 0.5502(7) 0.6620(3) 0.0211(13) Uani 1 1 d . . . . .
C29 C 0.4050(7) 0.6106(8) 0.6059(3) 0.0323(15) Uani 1 1 d . . . . .
H29A H 0.3724 0.5781 0.6476 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.3814 0.5701 0.5747 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.3547 0.7138 0.5924 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.9016(8) 0.3898(7) 0.5182(3) 0.0311(15) Uani 1 1 d . . . . .
H30A H 0.8994 0.2984 0.5224 0.047 Uiso 1 1 calc GR . . . .
H30B H 1.0033 0.3753 0.5245 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.8625 0.4498 0.4755 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.8514(8) 0.5822(8) 0.7130(3) 0.0301(15) Uani 1 1 d . . . . .
H31A H 0.8077 0.6843 0.7085 0.045 Uiso 1 1 calc GR . . . .
H31B H 0.9580 0.5472 0.7085 0.045 Uiso 1 1 calc GR . . . .
H31C H 0.8322 0.5357 0.7550 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.0398(6) 0.8513(6) 0.6863(3) 0.0168(11) Uani 1 1 d . . . . .
C33 C -0.0576(6) 0.9860(6) 0.6924(3) 0.0196(11) Uani 1 1 d . . . . .
H33 H -0.0622 1.0096 0.7322 0.023 Uiso 1 1 calc R . . . .
C34 C -0.1485(6) 1.0864(7) 0.6401(3) 0.0222(12) Uani 1 1 d . . . . .
H34 H -0.2136 1.1783 0.6442 0.027 Uiso 1 1 calc R . . . .
C35 C -0.1431(7) 1.0515(7) 0.5831(3) 0.0249(13) Uani 1 1 d . . . . .
H35 H -0.2028 1.1203 0.5474 0.030 Uiso 1 1 calc R . . . .
C36 C -0.0515(7) 0.9172(7) 0.5771(3) 0.0248(13) Uani 1 1 d . . . . .
H36 H -0.0512 0.8935 0.5377 0.030 Uiso 1 1 calc R . . . .
C37 C 0.0404(7) 0.8162(7) 0.6284(3) 0.0241(13) Uani 1 1 d . . . . .
H37 H 0.1032 0.7239 0.6240 0.029 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 2.6958(14) . ?
U1 N1 1.974(5) . ?
U1 C1 2.754(6) . ?
U1 C2 2.728(5) . ?
U1 C3 2.740(5) . ?
U1 C4 2.716(6) . ?
U1 C5 2.723(5) . ?
U1 C12 2.744(6) . ?
U1 C13 2.713(5) . ?
U1 C14 2.743(6) . ?
U1 C15 2.751(5) . ?
U1 C16 2.750(6) . ?
S1 C32 1.787(6) . ?
Si1 C1 1.875(6) . ?
Si1 C6 1.875(7) . ?
Si1 C7 1.856(7) . ?
Si1 C8 1.860(7) . ?
Si2 C3 1.872(6) . ?
Si2 C9 1.857(6) . ?
Si2 C10 1.872(7) . ?
Si2 C11 1.878(7) . ?
Si3 C12 1.883(6) . ?
Si3 C17 1.877(6) . ?
Si3 C18 1.870(7) . ?
Si3 C19 1.870(6) . ?
Si4 C14 1.871(6) . ?
Si4 C20 1.864(7) . ?
Si4 C21 1.874(6) . ?
Si4 C22 1.852(7) . ?
N1 C23 1.394(8) . ?
C1 C2 1.406(8) . ?
C1 C5 1.441(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(8) . ?
C3 C4 1.436(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(8) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.421(7) . ?
C12 C16 1.425(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(8) . ?
C14 C15 1.427(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.416(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.418(9) . ?
C23 C28 1.410(9) . ?
C24 C25 1.399(9) . ?
C24 C29 1.489(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(9) . ?
C26 C27 1.395(9) . ?
C26 C30 1.500(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(9) . ?
C28 C31 1.508(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.400(8) . ?
C32 C37 1.397(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(9) . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 U1 C1 106.12(12) . . ?
S1 U1 C2 84.55(12) . . ?
S1 U1 C3 93.21(12) . . ?
S1 U1 C4 123.64(12) . . ?
S1 U1 C5 133.51(12) . . ?
S1 U1 C12 123.19(13) . . ?
S1 U1 C13 112.66(12) . . ?
S1 U1 C14 82.34(13) . . ?
S1 U1 C15 73.48(12) . . ?
S1 U1 C16 97.20(13) . . ?
N1 U1 S1 106.19(15) . . ?
N1 U1 C1 87.43(18) . . ?
N1 U1 C2 113.27(18) . . ?
N1 U1 C3 137.40(18) . . ?
N1 U1 C4 119.61(19) . . ?
N1 U1 C5 91.19(19) . . ?
N1 U1 C12 104.58(19) . . ?
N1 U1 C13 82.07(18) . . ?
N1 U1 C14 90.97(18) . . ?
N1 U1 C15 121.00(18) . . ?
N1 U1 C16 131.03(18) . . ?
C2 U1 C1 29.71(17) . . ?
C2 U1 C3 30.19(16) . . ?
C2 U1 C12 123.69(16) . . ?
C2 U1 C14 154.90(17) . . ?
C2 U1 C15 125.07(17) . . ?
C2 U1 C16 111.26(16) . . ?
C3 U1 C1 50.42(17) . . ?
C3 U1 C12 95.04(16) . . ?
C3 U1 C14 129.66(17) . . ?
C3 U1 C15 100.62(17) . . ?
C3 U1 C16 81.52(16) . . ?
C4 U1 C1 49.91(17) . . ?
C4 U1 C2 49.18(16) . . ?
C4 U1 C3 30.53(17) . . ?
C4 U1 C5 29.86(17) . . ?
C4 U1 C12 76.37(17) . . ?
C4 U1 C14 124.78(17) . . ?
C4 U1 C15 105.20(17) . . ?
C4 U1 C16 77.09(17) . . ?
C5 U1 C1 30.50(16) . . ?
C5 U1 C2 49.16(17) . . ?
C5 U1 C3 50.20(17) . . ?
C5 U1 C12 91.68(17) . . ?
C5 U1 C14 141.33(16) . . ?
C5 U1 C15 132.72(17) . . ?
C5 U1 C16 103.03(16) . . ?
C12 U1 C1 121.88(17) . . ?
C12 U1 C15 49.74(17) . . ?
C12 U1 C16 30.06(17) . . ?
C13 U1 C1 141.22(17) . . ?
C13 U1 C2 153.62(16) . . ?
C13 U1 C3 125.09(16) . . ?
C13 U1 C4 104.89(16) . . ?
C13 U1 C5 112.25(17) . . ?
C13 U1 C12 30.17(16) . . ?
C13 U1 C14 30.33(17) . . ?
C13 U1 C15 49.09(16) . . ?
C13 U1 C16 49.09(16) . . ?
C14 U1 C1 171.51(17) . . ?
C14 U1 C12 50.60(16) . . ?
C14 U1 C15 30.10(16) . . ?
C14 U1 C16 49.88(16) . . ?
C15 U1 C1 150.98(17) . . ?
C16 U1 C1 126.60(16) . . ?
C16 U1 C15 29.83(16) . . ?
C32 S1 U1 116.40(19) . . ?
C1 Si1 C6 106.8(3) . . ?
C7 Si1 C1 108.1(3) . . ?
C7 Si1 C6 108.9(4) . . ?
C7 Si1 C8 111.6(4) . . ?
C8 Si1 C1 112.2(3) . . ?
C8 Si1 C6 109.2(4) . . ?
C3 Si2 C11 108.4(3) . . ?
C9 Si2 C3 106.7(3) . . ?
C9 Si2 C10 106.8(3) . . ?
C9 Si2 C11 110.3(3) . . ?
C10 Si2 C3 115.0(3) . . ?
C10 Si2 C11 109.6(3) . . ?
C17 Si3 C12 109.3(3) . . ?
C18 Si3 C12 115.8(3) . . ?
C18 Si3 C17 109.4(3) . . ?
C19 Si3 C12 104.6(3) . . ?
C19 Si3 C17 108.7(3) . . ?
C19 Si3 C18 108.8(4) . . ?
C14 Si4 C21 106.0(3) . . ?
C20 Si4 C14 111.0(3) . . ?
C20 Si4 C21 107.1(3) . . ?
C22 Si4 C14 110.8(3) . . ?
C22 Si4 C20 111.6(4) . . ?
C22 Si4 C21 110.1(3) . . ?
C23 N1 U1 175.7(4) . . ?
Si1 C1 U1 126.1(3) . . ?
C2 C1 U1 74.1(3) . . ?
C2 C1 Si1 125.6(4) . . ?
C2 C1 C5 105.6(5) . . ?
C5 C1 U1 73.6(3) . . ?
C5 C1 Si1 127.8(4) . . ?
U1 C2 H2 116.0 . . ?
C1 C2 U1 76.2(3) . . ?
C1 C2 H2 124.2 . . ?
C1 C2 C3 111.6(5) . . ?
C3 C2 U1 75.4(3) . . ?
C3 C2 H2 124.2 . . ?
Si2 C3 U1 125.7(3) . . ?
C2 C3 U1 74.5(3) . . ?
C2 C3 Si2 126.3(4) . . ?
C2 C3 C4 104.7(5) . . ?
C4 C3 U1 73.8(3) . . ?
C4 C3 Si2 127.8(4) . . ?
U1 C4 H4 115.7 . . ?
C3 C4 U1 75.6(3) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 U1 75.3(3) . . ?
C5 C4 C3 109.5(5) . . ?
C5 C4 H4 125.3 . . ?
U1 C5 H5 115.6 . . ?
C1 C5 U1 75.9(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 U1 74.8(3) . . ?
C4 C5 C1 108.6(5) . . ?
C4 C5 H5 125.7 . . ?
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 131.8(3) . . ?
C13 C12 U1 73.7(3) . . ?
C13 C12 Si3 125.6(4) . . ?
C13 C12 C16 105.8(5) . . ?
C16 C12 U1 75.2(3) . . ?
C16 C12 Si3 125.5(4) . . ?
U1 C13 H13 115.1 . . ?
C12 C13 U1 76.1(3) . . ?
C12 C13 H13 124.6 . . ?
C12 C13 C14 110.8(5) . . ?
C14 C13 U1 76.0(3) . . ?
C14 C13 H13 124.6 . . ?
Si4 C14 U1 128.1(3) . . ?
C13 C14 U1 73.7(3) . . ?
C13 C14 Si4 123.8(4) . . ?
C15 C14 U1 75.3(3) . . ?
C15 C14 Si4 128.9(4) . . ?
C15 C14 C13 105.4(5) . . ?
U1 C15 H15 116.8 . . ?
C14 C15 U1 74.6(3) . . ?
C14 C15 H15 125.4 . . ?
C16 C15 U1 75.0(3) . . ?
C16 C15 C14 109.1(5) . . ?
C16 C15 H15 125.4 . . ?
U1 C16 H16 116.6 . . ?
C12 C16 U1 74.7(3) . . ?
C12 C16 H16 125.6 . . ?
C15 C16 U1 75.1(3) . . ?
C15 C16 C12 108.9(5) . . ?
C15 C16 H16 125.6 . . ?
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 . . ?
N1 C23 C24 119.3(5) . . ?
N1 C23 C28 121.3(5) . . ?
C28 C23 C24 119.4(6) . . ?
C23 C24 C29 120.0(6) . . ?
C25 C24 C23 118.7(6) . . ?
C25 C24 C29 121.3(6) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.7(6) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 116.8(6) . . ?
C25 C26 C30 120.3(6) . . ?
C27 C26 C30 122.9(6) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 C26 123.6(6) . . ?
C28 C27 H27 118.2 . . ?
C23 C28 C31 119.4(6) . . ?
C27 C28 C23 118.8(6) . . ?
C27 C28 C31 121.7(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 S1 121.1(5) . . ?
C37 C32 S1 119.5(5) . . ?
C37 C32 C33 119.2(5) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(6) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.2 . . ?
C36 C37 C32 119.7(6) . . ?
C36 C37 H37 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 2.092
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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 2307468'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-04
_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         'C31 H53 I N Si4 U'
_chemical_formula_sum            'C31 H53 I N Si4 U'
_chemical_formula_weight         917.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1I1U1Si1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.7428(5)
_cell_length_b                   11.4122(3)
_cell_length_c                   16.4336(5)
_cell_angle_alpha                77.707(2)
_cell_angle_beta                 72.610(3)
_cell_angle_gamma                82.391(3)
_cell_volume                     1873.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6572
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.8650
_cell_measurement_theta_min      3.7120
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.417
_exptl_absorpt_coefficient_mu    5.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73383
_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    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17108
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.797
_diffrn_reflns_theta_min         3.481
_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 0.997
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  -2.00   1.00    1.00    --  -11.20 -37.00 150.00   49
  2  ω    -14.00  30.00   1.00    1.00    --  -11.20 -99.00 -30.00   44
  3  ω      6.00  86.00   1.00    1.00    --   12.61  37.00-180.00   80
  4  ω    -14.00  45.00   1.00    1.00    --   12.61 -97.00 -40.00   59
  5  ω    -64.00  45.00   1.00    1.00    --   12.61 -19.00   0.00  109
;
_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      -0.0378566000
_diffrn_orient_matrix_UB_12      0.0095958000
_diffrn_orient_matrix_UB_13      0.0418316000
_diffrn_orient_matrix_UB_21      0.0578999000
_diffrn_orient_matrix_UB_22      0.0063371000
_diffrn_orient_matrix_UB_23      0.0104858000
_diffrn_orient_matrix_UB_31      -0.0052611000
_diffrn_orient_matrix_UB_32      0.0627396000
_diffrn_orient_matrix_UB_33      -0.0160283000
_diffrn_oxdiff_digest_frames     
;
01273e5a43e6f84f636b2ec3ae1e23a89c003579735
;
_diffrn_oxdiff_digest_hkl        
;
012658054d67e5c3ecd3caebd69ce21b09563e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7415
_reflns_number_total             8836
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (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    ?
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8836
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.940
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0967
_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(C5) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C25(H25), C27(H27)
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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.74333(2) 0.25070(2) 0.29212(2) 0.01092(7) Uani 1 1 d . . . . .
I1 I 0.74900(4) -0.01277(3) 0.36571(2) 0.01987(11) Uani 1 1 d . . . . .
Si1 Si 0.34399(17) 0.27009(14) 0.33511(10) 0.0146(3) Uani 1 1 d . . . . .
Si2 Si 0.69191(18) 0.26754(14) 0.54877(10) 0.0171(4) Uani 1 1 d . . . . .
Si3 Si 0.91587(17) 0.58556(13) 0.23537(10) 0.0159(4) Uani 1 1 d . . . . .
Si4 Si 1.09298(18) 0.12805(14) 0.12791(10) 0.0177(4) Uani 1 1 d . . . . .
N1 N 0.6954(5) 0.2404(5) 0.1862(3) 0.0221(12) Uani 1 1 d . . . . .
C1 C 0.4835(6) 0.3089(5) 0.3670(3) 0.0154(13) Uani 1 1 d . . . . .
C2 C 0.5320(6) 0.2440(5) 0.4364(3) 0.0134(12) Uani 1 1 d . . . . .
H2 H 0.5068 0.1687 0.4676 0.016 Uiso 1 1 calc R . . . .
C3 C 0.6230(6) 0.3081(5) 0.4520(3) 0.0152(12) Uani 1 1 d . . . . .
C4 C 0.6317(6) 0.4201(5) 0.3916(3) 0.0141(12) Uani 1 1 d . . . . .
H4 H 0.6830 0.4819 0.3873 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5489(6) 0.4189(5) 0.3408(3) 0.0153(13) Uani 1 1 d . U . . .
H5 H 0.5374 0.4807 0.2960 0.018 Uiso 1 1 calc R . . . .
C6 C 0.3198(6) 0.3831(5) 0.2396(4) 0.0197(14) Uani 1 1 d . . . . .
H6A H 0.3000 0.4614 0.2549 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.2488 0.3625 0.2224 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.3983 0.3833 0.1924 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.3737(7) 0.1163(5) 0.3091(4) 0.0294(16) Uani 1 1 d . . . . .
H7A H 0.4469 0.1144 0.2585 0.044 Uiso 1 1 calc GR . . . .
H7B H 0.2974 0.0952 0.2981 0.044 Uiso 1 1 calc GR . . . .
H7C H 0.3923 0.0599 0.3571 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.1986(6) 0.2741(6) 0.4316(4) 0.0215(14) Uani 1 1 d . . . . .
H8A H 0.2222 0.2338 0.4830 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.1297 0.2345 0.4250 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.1691 0.3562 0.4365 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.7595(7) 0.4023(6) 0.5608(4) 0.0262(15) Uani 1 1 d . . . . .
H9A H 0.8373 0.4198 0.5142 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.7802 0.3872 0.6151 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.6959 0.4697 0.5592 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.8214(7) 0.1402(6) 0.5423(4) 0.0265(16) Uani 1 1 d . . . . .
H10A H 0.7854 0.0690 0.5394 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.8526 0.1260 0.5927 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.8926 0.1602 0.4912 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.5484(7) 0.2259(6) 0.6443(4) 0.0254(16) Uani 1 1 d . . . . .
H11A H 0.4862 0.2943 0.6509 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.5772 0.2007 0.6957 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.5080 0.1613 0.6353 0.038 Uiso 1 1 calc GR . . . .
C12 C 1.0044(6) 0.2312(5) 0.2051(3) 0.0141(12) Uani 1 1 d . . . . .
C13 C 0.9598(6) 0.3527(5) 0.1791(3) 0.0132(12) Uani 1 1 d . U . . .
H13 H 0.9530 0.3856 0.1236 0.016 Uiso 1 1 calc R . . . .
C14 C 0.9272(6) 0.4169(5) 0.2479(3) 0.0143(12) Uani 1 1 d . . . . .
C15 C 0.9520(6) 0.3313(4) 0.3199(3) 0.0114(11) Uani 1 1 d . U . . .
H15 H 0.9391 0.3468 0.3752 0.014 Uiso 1 1 calc R . . . .
C16 C 0.9988(6) 0.2202(5) 0.2937(3) 0.0126(12) Uani 1 1 d . U . . .
H16 H 1.0224 0.1508 0.3289 0.015 Uiso 1 1 calc R . . . .
C17 C 1.0984(8) -0.0312(6) 0.1833(5) 0.041(2) Uani 1 1 d . . . . .
H17A H 1.1346 -0.0384 0.2311 0.062 Uiso 1 1 calc GR . . . .
H17B H 1.1521 -0.0799 0.1431 0.062 Uiso 1 1 calc GR . . . .
H17C H 1.0115 -0.0577 0.2044 0.062 Uiso 1 1 calc GR . . . .
C18 C 1.2601(7) 0.1789(6) 0.0825(4) 0.0297(16) Uani 1 1 d . . . . .
H18A H 1.2558 0.2634 0.0591 0.044 Uiso 1 1 calc GR . . . .
H18B H 1.3083 0.1356 0.0373 0.044 Uiso 1 1 calc GR . . . .
H18C H 1.3033 0.1640 0.1275 0.044 Uiso 1 1 calc GR . . . .
C19 C 1.0192(8) 0.1517(7) 0.0362(5) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.9308 0.1287 0.0576 0.062 Uiso 1 1 calc GR . . . .
H19B H 1.0690 0.1036 -0.0055 0.062 Uiso 1 1 calc GR . . . .
H19C H 1.0196 0.2351 0.0092 0.062 Uiso 1 1 calc GR . . . .
C20 C 1.0702(7) 0.6322(5) 0.1542(4) 0.0287(16) Uani 1 1 d . . . . .
H20A H 1.1424 0.6031 0.1780 0.043 Uiso 1 1 calc GR . . . .
H20B H 1.0671 0.7184 0.1394 0.043 Uiso 1 1 calc GR . . . .
H20C H 1.0813 0.5994 0.1031 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.9083(7) 0.6289(6) 0.3396(4) 0.0278(16) Uani 1 1 d . . . . .
H21A H 0.8242 0.6137 0.3800 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.9216 0.7129 0.3298 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.9753 0.5825 0.3629 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.7742(6) 0.6617(5) 0.1948(4) 0.0197(14) Uani 1 1 d . . . . .
H22A H 0.7851 0.6467 0.1376 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.7706 0.7467 0.1928 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.6943 0.6306 0.2331 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.6640(6) 0.2407(5) 0.1098(3) 0.0149(12) Uani 1 1 d . U . . .
C24 C 0.6521(7) 0.1328(5) 0.0849(4) 0.0214(15) Uani 1 1 d . . . . .
C25 C 0.6192(7) 0.1406(5) 0.0075(4) 0.0218(14) Uani 1 1 d . . . . .
H25 H 0.6095 0.0698 -0.0087 0.026 Uiso 1 1 calc R . . . .
C26 C 0.6006(6) 0.2484(5) -0.0457(4) 0.0193(14) Uani 1 1 d . . . . .
C27 C 0.6166(6) 0.3524(5) -0.0210(4) 0.0161(13) Uani 1 1 d . . . . .
H27 H 0.6067 0.4257 -0.0569 0.019 Uiso 1 1 calc R . . . .
C28 C 0.6467(6) 0.3518(5) 0.0554(4) 0.0168(13) Uani 1 1 d . . . . .
C29 C 0.6758(8) 0.0119(5) 0.1395(4) 0.0320(18) Uani 1 1 d . . . . .
H29A H 0.7636 0.0035 0.1442 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.6636 -0.0510 0.1126 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.6153 0.0065 0.1963 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.5676(8) 0.2516(6) -0.1284(4) 0.0333(18) Uani 1 1 d . . . . .
H30A H 0.5828 0.1724 -0.1422 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.6216 0.3056 -0.1744 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.4773 0.2789 -0.1216 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.6692(7) 0.4655(5) 0.0791(4) 0.0225(14) Uani 1 1 d . . . . .
H31A H 0.6136 0.4722 0.1360 0.034 Uiso 1 1 calc GR . . . .
H31B H 0.6495 0.5333 0.0378 0.034 Uiso 1 1 calc GR . . . .
H31C H 0.7590 0.4640 0.0786 0.034 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 I1 2.9923(4) . ?
U1 N1 1.987(5) . ?
U1 C1 2.748(6) . ?
U1 C2 2.745(6) . ?
U1 C3 2.735(5) . ?
U1 C4 2.722(5) . ?
U1 C5 2.698(5) . ?
U1 C12 2.745(6) . ?
U1 C13 2.725(6) . ?
U1 C14 2.752(6) . ?
U1 C15 2.723(6) . ?
U1 C16 2.728(6) . ?
Si1 C1 1.861(7) . ?
Si1 C6 1.867(5) . ?
Si1 C7 1.859(6) . ?
Si1 C8 1.868(6) . ?
Si2 C3 1.895(6) . ?
Si2 C9 1.855(7) . ?
Si2 C10 1.871(6) . ?
Si2 C11 1.870(7) . ?
Si3 C14 1.883(5) . ?
Si3 C20 1.850(7) . ?
Si3 C21 1.858(7) . ?
Si3 C22 1.878(6) . ?
Si4 C12 1.875(5) . ?
Si4 C17 1.853(6) . ?
Si4 C18 1.846(8) . ?
Si4 C19 1.859(8) . ?
N1 C23 1.393(7) . ?
C1 C2 1.420(7) . ?
C1 C5 1.441(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(9) . ?
C3 C4 1.437(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(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 1.425(7) . ?
C12 C16 1.419(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.409(8) . ?
C14 C15 1.432(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.407(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 C24 1.410(9) . ?
C23 C28 1.412(7) . ?
C24 C25 1.400(8) . ?
C24 C29 1.513(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(8) . ?
C26 C27 1.380(8) . ?
C26 C30 1.495(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(8) . ?
C28 C31 1.499(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 I1 96.90(15) . . ?
N1 U1 C1 87.88(19) . . ?
N1 U1 C2 112.9(2) . . ?
N1 U1 C3 138.16(19) . . ?
N1 U1 C4 123.08(17) . . ?
N1 U1 C5 94.35(18) . . ?
N1 U1 C12 90.81(19) . . ?
N1 U1 C13 85.0(2) . . ?
N1 U1 C14 108.5(2) . . ?
N1 U1 C15 133.8(2) . . ?
N1 U1 C16 120.39(18) . . ?
C1 U1 I1 98.15(12) . . ?
C1 U1 C14 121.48(17) . . ?
C2 U1 I1 79.14(11) . . ?
C2 U1 C1 29.96(16) . . ?
C2 U1 C14 122.70(17) . . ?
C3 U1 I1 91.98(11) . . ?
C3 U1 C1 50.34(17) . . ?
C3 U1 C2 29.71(18) . . ?
C3 U1 C12 129.93(18) . . ?
C3 U1 C14 94.46(18) . . ?
C4 U1 I1 122.44(11) . . ?
C4 U1 C1 50.51(19) . . ?
C4 U1 C2 49.29(17) . . ?
C4 U1 C3 30.54(16) . . ?
C4 U1 C12 123.87(18) . . ?
C4 U1 C13 103.43(18) . . ?
C4 U1 C14 75.31(18) . . ?
C4 U1 C15 76.72(17) . . ?
C4 U1 C16 105.16(18) . . ?
C5 U1 I1 126.86(12) . . ?
C5 U1 C1 30.67(18) . . ?
C5 U1 C2 48.90(15) . . ?
C5 U1 C3 49.59(16) . . ?
C5 U1 C4 29.78(18) . . ?
C5 U1 C12 140.50(17) . . ?
C5 U1 C13 111.41(16) . . ?
C5 U1 C14 91.07(18) . . ?
C5 U1 C15 102.92(18) . . ?
C5 U1 C16 132.73(18) . . ?
C12 U1 I1 91.12(11) . . ?
C12 U1 C1 170.73(16) . . ?
C12 U1 C2 155.11(17) . . ?
C12 U1 C14 50.49(16) . . ?
C13 U1 I1 121.22(10) . . ?
C13 U1 C1 140.54(15) . . ?
C13 U1 C2 152.26(17) . . ?
C13 U1 C3 124.18(18) . . ?
C13 U1 C12 30.20(15) . . ?
C13 U1 C14 29.81(16) . . ?
C13 U1 C16 48.96(16) . . ?
C14 U1 I1 132.64(11) . . ?
C15 U1 I1 105.67(10) . . ?
C15 U1 C1 126.76(16) . . ?
C15 U1 C2 110.69(17) . . ?
C15 U1 C3 81.50(18) . . ?
C15 U1 C12 49.77(16) . . ?
C15 U1 C13 48.82(16) . . ?
C15 U1 C14 30.32(15) . . ?
C15 U1 C16 29.91(15) . . ?
C16 U1 I1 82.71(11) . . ?
C16 U1 C1 151.53(16) . . ?
C16 U1 C2 125.17(16) . . ?
C16 U1 C3 101.24(17) . . ?
C16 U1 C12 30.06(16) . . ?
C16 U1 C14 50.01(16) . . ?
C1 Si1 C6 109.3(3) . . ?
C1 Si1 C8 105.9(3) . . ?
C6 Si1 C8 111.2(3) . . ?
C7 Si1 C1 110.8(3) . . ?
C7 Si1 C6 110.3(3) . . ?
C7 Si1 C8 109.2(3) . . ?
C9 Si2 C3 108.9(3) . . ?
C9 Si2 C10 109.2(3) . . ?
C9 Si2 C11 109.5(3) . . ?
C10 Si2 C3 114.3(3) . . ?
C11 Si2 C3 105.1(3) . . ?
C11 Si2 C10 109.8(3) . . ?
C20 Si3 C14 104.8(3) . . ?
C20 Si3 C21 109.0(3) . . ?
C20 Si3 C22 109.1(3) . . ?
C21 Si3 C14 110.1(3) . . ?
C21 Si3 C22 110.4(3) . . ?
C22 Si3 C14 113.3(3) . . ?
C17 Si4 C12 112.0(3) . . ?
C17 Si4 C19 112.6(4) . . ?
C18 Si4 C12 105.1(3) . . ?
C18 Si4 C17 110.2(3) . . ?
C18 Si4 C19 107.0(4) . . ?
C19 Si4 C12 109.6(3) . . ?
C23 N1 U1 176.4(5) . . ?
Si1 C1 U1 125.5(3) . . ?
C2 C1 U1 74.9(3) . . ?
C2 C1 Si1 126.0(5) . . ?
C2 C1 C5 103.9(5) . . ?
C5 C1 U1 72.8(3) . . ?
C5 C1 Si1 129.0(4) . . ?
U1 C2 H2 117.4 . . ?
C1 C2 U1 75.1(3) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 U1 74.8(3) . . ?
C3 C2 C1 111.3(5) . . ?
C3 C2 H2 124.4 . . ?
Si2 C3 U1 125.3(3) . . ?
C2 C3 U1 75.5(3) . . ?
C2 C3 Si2 125.5(4) . . ?
C2 C3 C4 106.7(5) . . ?
C4 C3 U1 74.2(3) . . ?
C4 C3 Si2 126.7(5) . . ?
U1 C4 H4 116.4 . . ?
C3 C4 U1 75.2(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 U1 74.2(3) . . ?
C5 C4 C3 107.2(5) . . ?
C5 C4 H4 126.4 . . ?
U1 C5 H5 114.6 . . ?
C1 C5 U1 76.6(3) . . ?
C1 C5 H5 124.6 . . ?
C4 C5 U1 76.1(3) . . ?
C4 C5 C1 110.8(5) . . ?
C4 C5 H5 124.6 . . ?
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 . . ?
Si4 C12 U1 128.9(3) . . ?
C13 C12 U1 74.2(3) . . ?
C13 C12 Si4 124.3(4) . . ?
C16 C12 U1 74.3(3) . . ?
C16 C12 Si4 128.5(4) . . ?
C16 C12 C13 105.2(5) . . ?
U1 C13 H13 115.7 . . ?
C12 C13 U1 75.6(3) . . ?
C12 C13 H13 124.2 . . ?
C14 C13 U1 76.2(3) . . ?
C14 C13 C12 111.6(5) . . ?
C14 C13 H13 124.2 . . ?
Si3 C14 U1 133.3(3) . . ?
C13 C14 U1 74.0(3) . . ?
C13 C14 Si3 125.2(4) . . ?
C13 C14 C15 104.8(4) . . ?
C15 C14 U1 73.7(3) . . ?
C15 C14 Si3 126.5(4) . . ?
U1 C15 H15 115.4 . . ?
C14 C15 U1 76.0(3) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 U1 75.3(3) . . ?
C16 C15 C14 109.4(5) . . ?
C16 C15 H15 125.3 . . ?
U1 C16 H16 116.1 . . ?
C12 C16 U1 75.6(3) . . ?
C12 C16 H16 125.5 . . ?
C15 C16 U1 74.8(3) . . ?
C15 C16 C12 109.0(4) . . ?
C15 C16 H16 125.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 121.5(5) . . ?
N1 C23 C28 118.9(5) . . ?
C24 C23 C28 119.6(5) . . ?
C23 C24 C29 121.1(6) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 C29 120.9(6) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 123.0(6) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 117.6(6) . . ?
C25 C26 C30 120.8(6) . . ?
C27 C26 C30 121.5(5) . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.6(5) . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C31 119.3(5) . . ?
C27 C28 C23 119.1(6) . . ?
C27 C28 C31 121.6(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 2307461'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-09-16
_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         'C38 H63 N3 Si4 U'
_chemical_formula_sum            'C38 H63 N3 Si4 U'
_chemical_formula_weight         912.30
_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/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                   10.13470(10)
_cell_length_b                   21.1613(2)
_cell_length_c                   20.4299(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.0490(10)
_cell_angle_gamma                90
_cell_volume                     4314.25(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22572
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6340
_cell_measurement_theta_min      2.9950
_shelx_estimated_absorpt_T_max   0.384
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    11.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68770
_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    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31986
_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         75.827
_diffrn_reflns_theta_min         3.031
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -55.00   0.50    0.52    --  -47.70-148.00 -31.00  128
  2  ω   -119.00 -94.00   0.50    0.52    --  -47.70-123.00 132.00   50
  3  ω    -52.00 -27.00   0.50    0.52    --  -47.70 123.00-147.00   50
  4  ω     54.00  94.00   0.50    0.52    --   47.70-123.00 132.00   80
  5  ω     66.00  91.00   0.50    0.52    --   47.70 148.00  16.00   50
  6  ω   -105.00 -80.00   0.50    1.00    -- -102.00 148.00  16.00   50
  7  ω    -72.00 -33.00   0.50    1.00    -- -102.00 123.00-147.00   78
  8  ω   -169.00 -95.00   0.50    1.00    -- -102.00-148.00 -31.00  148
  9  ω     88.00 122.00   0.50    1.00    --  104.75-148.00 -31.00   68
 10  ω     92.00 117.00   0.50    1.00    --  104.75 148.00  16.00   50
 11  ω   -119.00 -25.00   0.50    0.52    --  -47.70 -77.00 -30.00  188
 12  ω   -119.00 -83.00   0.50    0.52    --  -47.70-125.00-180.00   72
 13  ω    -21.00  60.00   0.50    0.52    --   47.70 -37.00 -60.00  162
 14  ω   -117.00 -29.00   0.50    1.00    -- -102.00  61.00  60.00  176
 15  ω   -175.00-135.00   0.50    1.00    -- -102.00 -30.00  30.00   80
 16  ω     32.00 107.00   0.50    1.00    --  104.75 -94.00 150.00  150
 17  ω     92.00 177.00   0.50    1.00    --  104.75  45.00  30.00  170
 18  ω     93.00 177.00   0.50    1.00    --  104.75  45.00 -90.00  168
 19  ω     63.00 100.00   0.50    1.00    --  104.75 -94.00-180.00   74
 20  ω     37.00 102.00   0.50    1.00    --  104.75 -45.00 -90.00  130
;
_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      -0.0164672000
_diffrn_orient_matrix_UB_12      0.0718717000
_diffrn_orient_matrix_UB_13      0.0075366000
_diffrn_orient_matrix_UB_21      -0.0236540000
_diffrn_orient_matrix_UB_22      -0.0098195000
_diffrn_orient_matrix_UB_23      0.0717688000
_diffrn_orient_matrix_UB_31      0.1516547000
_diffrn_orient_matrix_UB_32      0.0062329000
_diffrn_orient_matrix_UB_33      0.0256465000
_diffrn_oxdiff_digest_frames     
;
01aab7932bb8d9f249523ab5a414e5f2910005256de
;
_diffrn_oxdiff_digest_hkl        
;
01ed3dd9dab545756a3e91a44c4020f807e421
;
_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                7931
_reflns_number_total             8628
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (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         1.057
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.044
_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)+(0.0274P)²+9.4656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0627
_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), C25(H25), C27(H27),
 C32(H32), C33(H33), C35(H35), C36(H36)
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), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.6103(3) 0.73932(17) 0.56430(16) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.7242(3) 0.70739(16) 0.54869(17) 0.0228(7) Uani 1 1 d . . . . .
H2 H 0.7990 0.7278 0.5357 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7116(3) 0.64082(16) 0.55508(17) 0.0225(7) Uani 1 1 d . . . . .
C4 C 0.5842(3) 0.63143(17) 0.57474(17) 0.0236(7) Uani 1 1 d . . . . .
H4 H 0.5464 0.5916 0.5825 0.028 Uiso 1 1 calc R . . . .
C5 C 0.5241(4) 0.69009(17) 0.58073(17) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.4395 0.6964 0.5937 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5364(5) 0.87387(19) 0.6137(2) 0.0396(10) Uani 1 1 d . . . . .
H6A H 0.4535 0.8588 0.6269 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.5252 0.9180 0.5992 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.6101 0.8709 0.6517 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.7231(5) 0.8591(2) 0.5149(3) 0.0437(11) Uani 1 1 d . . . . .
H7A H 0.8027 0.8541 0.5494 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.7073 0.9041 0.5054 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.7373 0.8374 0.4743 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.4263(4) 0.8269(2) 0.4758(2) 0.0405(10) Uani 1 1 d . . . . .
H8A H 0.4483 0.8060 0.4362 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.4015 0.8709 0.4652 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.3510 0.8049 0.4901 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.8668(5) 0.6113(2) 0.4464(2) 0.0430(11) Uani 1 1 d . . . . .
H9A H 0.7870 0.6223 0.4140 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.9188 0.5793 0.4272 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.9220 0.6491 0.4576 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.7064(4) 0.5082(2) 0.5021(3) 0.0426(10) Uani 1 1 d . . . . .
H10A H 0.6784 0.4922 0.5426 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.7568 0.4753 0.4833 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.6272 0.5197 0.4696 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.9702(4) 0.55464(19) 0.5809(2) 0.0324(8) Uani 1 1 d . . . . .
H11A H 1.0186 0.5923 0.6000 0.049 Uiso 1 1 calc GR . . . .
H11B H 1.0277 0.5301 0.5565 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.9456 0.5287 0.6166 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.8730(3) 0.62241(16) 0.79563(17) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.7358(3) 0.61721(16) 0.80099(17) 0.0218(7) Uani 1 1 d . . . . .
H13 H 0.6961 0.6373 0.8343 0.026 Uiso 1 1 calc R . . . .
C14 C 0.6654(3) 0.57811(15) 0.75005(17) 0.0217(7) Uani 1 1 d . . . . .
C15 C 0.7631(3) 0.55842(16) 0.71190(17) 0.0224(7) Uani 1 1 d . . . . .
H15 H 0.7469 0.5312 0.6743 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8872(3) 0.58552(16) 0.73858(17) 0.0224(7) Uani 1 1 d . . . . .
H16 H 0.9678 0.5802 0.7215 0.027 Uiso 1 1 calc R . . . .
C17 C 1.1555(4) 0.6729(2) 0.8098(2) 0.0325(8) Uani 1 1 d . . . . .
H17A H 1.1847 0.6340 0.7906 0.049 Uiso 1 1 calc GR . . . .
H17B H 1.2310 0.6913 0.8404 0.049 Uiso 1 1 calc GR . . . .
H17C H 1.1239 0.7032 0.7741 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.9742(4) 0.72797(19) 0.8982(2) 0.0323(8) Uani 1 1 d . . . . .
H18A H 0.9485 0.7613 0.8652 0.048 Uiso 1 1 calc GR . . . .
H18B H 1.0523 0.7418 0.9304 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.8994 0.7194 0.9215 0.048 Uiso 1 1 calc GR . . . .
C19 C 1.0685(4) 0.5934(2) 0.9206(2) 0.0389(10) Uani 1 1 d . . . . .
H19A H 0.9939 0.5847 0.9441 0.058 Uiso 1 1 calc GR . . . .
H19B H 1.1457 0.6087 0.9524 0.058 Uiso 1 1 calc GR . . . .
H19C H 1.0931 0.5546 0.8996 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.4515(4) 0.55085(19) 0.8312(2) 0.0328(8) Uani 1 1 d . . . . .
H20A H 0.5206 0.5287 0.8624 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.3642 0.5311 0.8317 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.4485 0.5953 0.8444 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.4956(4) 0.46227(19) 0.7175(2) 0.0397(10) Uani 1 1 d . . . . .
H21A H 0.5192 0.4610 0.6730 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.4070 0.4432 0.7162 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.5623 0.4386 0.7486 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.3565(4) 0.5884(2) 0.6881(2) 0.0328(8) Uani 1 1 d . . . . .
H22A H 0.3586 0.6334 0.6995 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.2692 0.5706 0.6925 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.3709 0.5833 0.6421 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.9636(3) 0.80298(16) 0.67406(17) 0.0230(7) Uani 1 1 d . . . . .
C24 C 1.0583(3) 0.79267(17) 0.63196(18) 0.0242(7) Uani 1 1 d . . . . .
C25 C 1.1290(3) 0.84346(17) 0.61157(18) 0.0265(7) Uani 1 1 d . . . . .
H25 H 1.1905 0.8357 0.5823 0.032 Uiso 1 1 calc R . . . .
C26 C 1.1127(4) 0.90552(17) 0.63275(19) 0.0294(8) Uani 1 1 d . . . . .
C27 C 1.0232(4) 0.91452(18) 0.67648(19) 0.0293(8) Uani 1 1 d . . . . .
H27 H 1.0112 0.9560 0.6922 0.035 Uiso 1 1 calc R . . . .
C28 C 0.9510(4) 0.86556(17) 0.69806(18) 0.0266(7) Uani 1 1 d . . . . .
C29 C 1.0865(4) 0.72673(17) 0.61041(19) 0.0283(8) Uani 1 1 d . . . . .
H29A H 1.1149 0.7003 0.6497 0.042 Uiso 1 1 calc GR . . . .
H29B H 1.1579 0.7280 0.5837 0.042 Uiso 1 1 calc GR . . . .
H29C H 1.0052 0.7089 0.5838 0.042 Uiso 1 1 calc GR . . . .
C30 C 1.1872(4) 0.96004(19) 0.6089(2) 0.0375(9) Uani 1 1 d . . . . .
H30A H 1.2773 0.9462 0.6040 0.056 Uiso 1 1 calc GR . . . .
H30B H 1.1941 0.9945 0.6413 0.056 Uiso 1 1 calc GR . . . .
H30C H 1.1387 0.9748 0.5659 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.8600(4) 0.87786(19) 0.7476(2) 0.0322(8) Uani 1 1 d . . . . .
H31A H 0.7710 0.8603 0.7309 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.8524 0.9235 0.7541 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.8972 0.8578 0.7901 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.6243(4) 0.76638(17) 0.80619(19) 0.0276(8) Uani 1 1 d . . . . .
H32 H 0.7160 0.7582 0.8234 0.033 Uiso 1 1 calc R . . . .
C33 C 0.5498(4) 0.79383(17) 0.84797(18) 0.0258(7) Uani 1 1 d . . . . .
H33 H 0.5889 0.8030 0.8927 0.031 Uiso 1 1 calc R . . . .
C34 C 0.4126(4) 0.80862(15) 0.82389(18) 0.0235(7) Uani 1 1 d . . . . .
C35 C 0.3662(3) 0.79386(17) 0.75695(18) 0.0243(7) Uani 1 1 d . . . . .
H35 H 0.2767 0.8038 0.7371 0.029 Uiso 1 1 calc R . . . .
C36 C 0.4497(3) 0.76515(17) 0.72015(18) 0.0254(7) Uani 1 1 d . . . . .
H36 H 0.4139 0.7551 0.6752 0.030 Uiso 1 1 calc R . . . .
C37 C 0.3872(4) 0.8517(2) 0.93147(19) 0.0371(9) Uani 1 1 d . . . . .
H37A H 0.4381 0.8158 0.9532 0.056 Uiso 1 1 calc GR . . . .
H37B H 0.3133 0.8617 0.9549 0.056 Uiso 1 1 calc GR . . . .
H37C H 0.4463 0.8885 0.9326 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.2005(4) 0.8579(2) 0.8342(2) 0.0332(8) Uani 1 1 d . . . . .
H38A H 0.2079 0.8914 0.8019 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.1561 0.8746 0.8695 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.1478 0.8228 0.8118 0.050 Uiso 1 1 calc GR . . . .
N1 N 0.8830(3) 0.75447(14) 0.69073(15) 0.0242(6) Uani 1 1 d . . . . .
N2 N 0.5793(3) 0.74996(14) 0.74290(15) 0.0263(6) Uani 1 1 d . . . . .
N3 N 0.3335(3) 0.83554(15) 0.86285(15) 0.0277(6) Uani 1 1 d . . . . .
Si1 Si 0.57541(10) 0.82448(5) 0.54421(5) 0.0257(2) Uani 1 1 d . . . . .
Si2 Si 0.81504(10) 0.57923(4) 0.52283(5) 0.02363(19) Uani 1 1 d . . . . .
Si3 Si 1.01687(9) 0.65465(5) 0.85581(5) 0.02375(19) Uani 1 1 d . . . . .
Si4 Si 0.49231(9) 0.54593(5) 0.74575(5) 0.02359(19) Uani 1 1 d . . . . .
U1 U 0.74153(2) 0.68826(2) 0.68491(2) 0.01813(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 1.421(5) . ?
C1 C5 1.436(5) . ?
C1 Si1 1.868(4) . ?
C1 U1 2.804(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(5) . ?
C2 U1 2.787(3) . ?
C3 C4 1.431(5) . ?
C3 Si2 1.864(3) . ?
C3 U1 2.803(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C4 U1 2.793(3) . ?
C5 H5 0.9500 . ?
C5 U1 2.784(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 Si1 1.860(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 Si1 1.858(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 Si1 1.872(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 Si2 1.860(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Si2 1.868(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Si2 1.871(4) . ?
C12 C13 1.418(5) . ?
C12 C16 1.431(5) . ?
C12 Si3 1.865(4) . ?
C12 U1 2.790(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(5) . ?
C13 U1 2.817(3) . ?
C14 C15 1.426(5) . ?
C14 Si4 1.869(4) . ?
C14 U1 2.856(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C15 U1 2.803(3) . ?
C16 H16 0.9500 . ?
C16 U1 2.746(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 Si3 1.863(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 Si3 1.865(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 Si3 1.861(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 Si4 1.866(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 Si4 1.864(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 Si4 1.877(4) . ?
C23 C24 1.412(5) . ?
C23 C28 1.426(5) . ?
C23 N1 1.391(5) . ?
C24 C25 1.396(5) . ?
C24 C29 1.506(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(5) . ?
C26 C27 1.393(6) . ?
C26 C30 1.506(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C28 C31 1.506(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.364(5) . ?
C32 N2 1.340(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.426(5) . ?
C34 C35 1.402(5) . ?
C34 N3 1.350(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(5) . ?
C36 H36 0.9500 . ?
C36 N2 1.354(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N3 1.453(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 N3 1.452(5) . ?
N1 U1 1.994(3) . ?
N2 U1 2.548(3) . ?

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 122.6(3) . . ?
C2 C1 U1 74.62(19) . . ?
C5 C1 Si1 130.7(3) . . ?
C5 C1 U1 74.3(2) . . ?
Si1 C1 U1 127.39(16) . . ?
C1 C2 H2 124.4 . . ?
C1 C2 C3 111.1(3) . . ?
C1 C2 U1 75.94(19) . . ?
C3 C2 H2 124.4 . . ?
C3 C2 U1 75.84(19) . . ?
U1 C2 H2 115.5 . . ?
C2 C3 C4 105.3(3) . . ?
C2 C3 Si2 126.5(3) . . ?
C2 C3 U1 74.67(19) . . ?
C4 C3 Si2 126.4(3) . . ?
C4 C3 U1 74.83(19) . . ?
Si2 C3 U1 127.61(16) . . ?
C3 C4 H4 125.4 . . ?
C3 C4 U1 75.5(2) . . ?
C5 C4 C3 109.2(3) . . ?
C5 C4 H4 125.4 . . ?
C5 C4 U1 75.1(2) . . ?
U1 C4 H4 115.9 . . ?
C1 C5 H5 125.3 . . ?
C1 C5 U1 75.90(19) . . ?
C4 C5 C1 109.4(3) . . ?
C4 C5 H5 125.3 . . ?
C4 C5 U1 75.9(2) . . ?
U1 C5 H5 115.0 . . ?
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 . . ?
C13 C12 C16 105.1(3) . . ?
C13 C12 Si3 129.9(3) . . ?
C13 C12 U1 76.42(19) . . ?
C16 C12 Si3 124.0(3) . . ?
C16 C12 U1 73.36(19) . . ?
Si3 C12 U1 124.04(16) . . ?
C12 C13 H13 124.4 . . ?
C12 C13 C14 111.3(3) . . ?
C12 C13 U1 74.28(19) . . ?
C14 C13 H13 124.4 . . ?
C14 C13 U1 77.04(19) . . ?
U1 C13 H13 116.0 . . ?
C13 C14 C15 105.2(3) . . ?
C13 C14 Si4 126.4(3) . . ?
C13 C14 U1 73.97(19) . . ?
C15 C14 Si4 127.2(3) . . ?
C15 C14 U1 73.36(19) . . ?
Si4 C14 U1 127.09(15) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 U1 77.48(19) . . ?
C16 C15 C14 109.2(3) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 U1 73.1(2) . . ?
U1 C15 H15 116.0 . . ?
C12 C16 H16 125.4 . . ?
C12 C16 U1 76.70(19) . . ?
C15 C16 C12 109.2(3) . . ?
C15 C16 H16 125.4 . . ?
C15 C16 U1 77.6(2) . . ?
U1 C16 H16 112.6 . . ?
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 C28 117.7(3) . . ?
N1 C23 C24 121.7(3) . . ?
N1 C23 C28 120.6(3) . . ?
C23 C24 C29 120.4(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 C29 119.5(3) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.3(4) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C30 121.7(4) . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C30 121.5(4) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C23 C28 C31 119.6(3) . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 C31 120.3(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32 117.2 . . ?
N2 C32 H32 117.2 . . ?
N2 C32 C33 125.6(3) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 115.4(3) . . ?
N3 C34 C33 122.2(3) . . ?
N3 C34 C35 122.5(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 117.5 . . ?
N2 C36 C35 124.9(3) . . ?
N2 C36 H36 117.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
C23 N1 U1 162.0(2) . . ?
C32 N2 C36 114.6(3) . . ?
C32 N2 U1 116.3(2) . . ?
C36 N2 U1 128.9(2) . . ?
C34 N3 C37 120.5(3) . . ?
C34 N3 C38 120.3(3) . . ?
C38 N3 C37 118.5(3) . . ?
C1 Si1 C8 106.70(18) . . ?
C6 Si1 C1 115.57(17) . . ?
C6 Si1 C8 107.7(2) . . ?
C7 Si1 C1 108.61(17) . . ?
C7 Si1 C6 108.4(2) . . ?
C7 Si1 C8 109.8(2) . . ?
C3 Si2 C10 107.30(18) . . ?
C3 Si2 C11 115.65(16) . . ?
C9 Si2 C3 107.50(17) . . ?
C9 Si2 C10 110.2(2) . . ?
C9 Si2 C11 107.7(2) . . ?
C10 Si2 C11 108.5(2) . . ?
C17 Si3 C12 108.38(17) . . ?
C17 Si3 C18 108.55(19) . . ?
C18 Si3 C12 113.13(17) . . ?
C19 Si3 C12 107.75(17) . . ?
C19 Si3 C17 111.1(2) . . ?
C19 Si3 C18 107.9(2) . . ?
C14 Si4 C22 115.74(16) . . ?
C20 Si4 C14 107.15(17) . . ?
C20 Si4 C22 107.64(18) . . ?
C21 Si4 C14 107.06(17) . . ?
C21 Si4 C20 111.2(2) . . ?
C21 Si4 C22 108.1(2) . . ?
C1 U1 C13 150.35(10) . . ?
C1 U1 C14 126.76(10) . . ?
C2 U1 C1 29.44(10) . . ?
C2 U1 C3 29.49(10) . . ?
C2 U1 C4 47.96(10) . . ?
C2 U1 C12 145.10(10) . . ?
C2 U1 C13 155.65(10) . . ?
C2 U1 C14 127.49(10) . . ?
C2 U1 C15 109.14(10) . . ?
C3 U1 C1 49.45(10) . . ?
C3 U1 C13 126.21(10) . . ?
C3 U1 C14 98.93(10) . . ?
C3 U1 C15 80.03(10) . . ?
C4 U1 C1 48.80(10) . . ?
C4 U1 C3 29.64(10) . . ?
C4 U1 C13 110.85(10) . . ?
C4 U1 C14 82.03(10) . . ?
C4 U1 C15 75.56(10) . . ?
C5 U1 C1 29.79(10) . . ?
C5 U1 C2 48.01(10) . . ?
C5 U1 C3 48.76(10) . . ?
C5 U1 C4 29.01(10) . . ?
C5 U1 C12 146.02(10) . . ?
C5 U1 C13 121.41(10) . . ?
C5 U1 C14 97.20(10) . . ?
C5 U1 C15 100.85(10) . . ?
C12 U1 C1 172.36(10) . . ?
C12 U1 C3 123.10(10) . . ?
C12 U1 C4 124.27(11) . . ?
C12 U1 C13 29.30(10) . . ?
C12 U1 C14 49.03(10) . . ?
C12 U1 C15 48.78(10) . . ?
C13 U1 C14 28.99(10) . . ?
C15 U1 C1 124.00(10) . . ?
C15 U1 C13 47.45(10) . . ?
C15 U1 C14 29.16(10) . . ?
C16 U1 C1 142.68(10) . . ?
C16 U1 C2 116.71(10) . . ?
C16 U1 C3 93.22(10) . . ?
C16 U1 C4 99.93(10) . . ?
C16 U1 C5 127.94(10) . . ?
C16 U1 C12 29.94(10) . . ?
C16 U1 C13 47.94(10) . . ?
C16 U1 C14 48.56(10) . . ?
C16 U1 C15 29.25(10) . . ?
N1 U1 C1 90.43(11) . . ?
N1 U1 C2 82.92(11) . . ?
N1 U1 C3 105.44(11) . . ?
N1 U1 C4 130.86(11) . . ?
N1 U1 C5 120.07(11) . . ?
N1 U1 C12 93.77(11) . . ?
N1 U1 C13 116.43(11) . . ?
N1 U1 C14 142.73(11) . . ?
N1 U1 C15 130.26(11) . . ?
N1 U1 C16 101.63(11) . . ?
N1 U1 N2 97.36(11) . . ?
N2 U1 C1 88.03(10) . . ?
N2 U1 C2 117.16(10) . . ?
N2 U1 C3 130.65(10) . . ?
N2 U1 C4 105.74(10) . . ?
N2 U1 C5 81.92(10) . . ?
N2 U1 C12 97.74(10) . . ?
N2 U1 C13 76.84(10) . . ?
N2 U1 C14 87.29(10) . . ?
N2 U1 C15 116.45(10) . . ?
N2 U1 C16 124.44(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 63.8 0.9 ?
2 0.500 0.500 1.000 63.8 0.9 ?

_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.521
####################################################################### 
# 
# 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 2307465'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_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         'C40 H64 N2 Si4 U'
_chemical_formula_sum            'C40 H64 N2 Si4 U'
_chemical_formula_weight         923.32
_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      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                   11.8041(2)
_cell_length_b                   12.22350(10)
_cell_length_c                   15.7012(2)
_cell_angle_alpha                72.9220(10)
_cell_angle_beta                 88.3350(10)
_cell_angle_gamma                84.1580(10)
_cell_volume                     2154.34(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21519
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.0080
_cell_measurement_theta_min      3.7400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_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  0.0783
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.395
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     94.00 177.00   0.50    0.05    --  104.75  45.00 -90.00  166
  2  ω    132.00 157.00   0.50    0.05    --  104.75 104.00 -22.00   50
  3  ω    132.00 167.00   0.50    0.05    --  104.75  30.00  60.00   70
  4  ω    -26.00  43.00   0.50    0.05    --   47.03 -37.00-150.00  138
  5  ω     35.00  68.00   0.50    0.05    --  104.75 -61.00-150.00   66
  6  ω     32.00  57.00   0.50    0.05    --  104.75 -61.00 -60.00   50
  7  ω     46.00  72.00   0.50    0.05    --  104.75 -61.00 150.00   52
  8  ω     33.00  70.00   0.50    0.05    --  104.75 -61.00 120.00   74
  9  ω     34.00 109.00   0.50    0.05    --  104.75 -94.00  60.00  150
 10  ω     62.00  97.00   0.50    0.05    --  104.75-104.00-123.00   70
 11  ω     85.00 111.00   0.50    0.05    --  104.75-125.00-180.00   52
 12  ω     30.00  56.00   0.50    0.05    --   47.03-104.00-123.00   52
 13  ω    -69.00 -31.00   0.50    0.05    -- -102.00  61.00 -90.00   76
 14  ω    -63.00   5.00   0.50    0.05    --  -47.03 104.00 -22.00  136
 15  ω   -102.00 -51.00   0.50    0.05    -- -102.00  77.00 -30.00  102
 16  ω   -110.00 -54.00   0.50    0.05    -- -102.00 104.00 -22.00  112
 17  ω    -64.00 -29.00   0.50    0.05    -- -102.00  61.00   0.00   70
 18  ω   -125.00 -88.00   0.50    0.05    -- -102.00 -15.00 120.00   74
 19  ω   -172.00-130.00   0.50    0.05    -- -102.00 -15.00 120.00   84
 20  ω   -108.00 -71.00   0.50    0.05    --  -47.03-125.00 150.00   74
 21  ω   -112.00 -72.00   0.50    0.05    --  -47.03-125.00  60.00   80
 22  ω   -119.00 -76.00   0.50    0.05    --  -47.03-125.00  30.00   86
 23  ω   -149.00 -83.00   0.50    0.05    -- -102.00-104.00-123.00  132
 24  ω    -83.00 -57.00   0.50    0.05    --  -46.91 104.00 -22.00   52
 25  ω    -54.00 -13.00   0.50    0.05    --  -46.91  57.00 -60.00   82
 26  ω    -99.00 -71.00   0.50    0.05    --  -46.91-125.00-150.00   56
 27  ω   -116.00 -71.00   0.50    0.05    --  -46.91-125.00 -60.00   90
 28  ω     -2.00  28.00   0.50    0.05    --   46.91 -19.00 -60.00   60
 29  ω    -23.00  28.00   0.50    0.05    --   46.91 -19.00  90.00  102
 30  ω   -104.00 -79.00   0.50    0.05    -- -102.00 -77.00 120.00   50
 31  ω   -139.00-113.00   0.50    0.05    -- -102.00 -77.00 120.00   52
 32  ω   -108.00 -82.00   0.50    0.05    -- -102.00 125.00 -30.00   52
 33  ω    -75.00 -49.00   0.50    0.05    -- -102.00 125.00 -30.00   52
 34  ω    -91.00 -64.00   0.50    0.05    -- -102.00  77.00-180.00   54
 35  ω    -66.00 -30.00   0.50    0.05    -- -102.00  61.00 120.00   72
 36  ω   -173.00 -87.00   0.50    0.05    -- -102.00-125.00 -90.00  172
 37  ω    -61.00 -32.00   0.50    0.05    -- -102.00  77.00-180.00   58
 38  ω    -67.00 -32.00   0.50    0.05    -- -102.00  61.00-120.00   70
 39  ω     49.00  97.00   0.50    0.05    --  104.75 -94.00 150.00   96
 40  ω     78.00 114.00   0.50    0.05    --  104.75-125.00  90.00   72
 41  ω     34.00  72.00   0.50    0.05    --  104.75 -61.00  30.00   76
 42  ω     77.00 129.00   0.50    0.05    --  104.75 125.00-180.00  104
 43  ω    153.00 178.00   0.50    0.05    --  104.75  15.00   0.00   50
 44  ω    113.00 139.00   0.50    0.05    --  104.75  15.00   0.00   52
 45  ω     82.00 117.00   0.50    0.05    --  104.75-125.00 -30.00   70
 46  ω     46.00  72.00   0.50    0.05    --  104.75 -61.00-150.00   52
 47  ω     64.00 117.00   0.50    0.05    --  104.75-125.00-120.00  106
 48  ω     94.00 156.00   0.50    0.05    --  104.75  45.00 -60.00  124
;
_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      -0.0748367000
_diffrn_orient_matrix_UB_12      0.0943256000
_diffrn_orient_matrix_UB_13      0.0281051000
_diffrn_orient_matrix_UB_21      0.0091960000
_diffrn_orient_matrix_UB_22      0.0825515000
_diffrn_orient_matrix_UB_23      -0.0947212000
_diffrn_orient_matrix_UB_31      -0.1073604000
_diffrn_orient_matrix_UB_32      -0.0428799000
_diffrn_orient_matrix_UB_33      -0.0278152000
_diffrn_oxdiff_digest_frames     
;
015bd4e54b4b88e71b045a95adbd2fbaad03892cd7e
;
_diffrn_oxdiff_digest_hkl        
;
019ae5d054fa910d2fab201e749c8a7befbfd1
;
_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                8256
_reflns_number_total             8670
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         2.329
_refine_diff_density_min         -4.072
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.069
_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)+(0.0742P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1122
_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), C25(H25), C27(H27),
 C34(H34), C36(H36)
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), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_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 0.27330(2) 0.55840(2) 0.71423(2) 0.01347(8) Uani 1 1 d . . . . .
Si1 Si -0.00975(12) 0.73351(12) 0.78806(9) 0.0208(3) Uani 1 1 d . . . . .
Si2 Si 0.23778(13) 0.81846(13) 0.45582(9) 0.0196(3) Uani 1 1 d . . . . .
Si3 Si 0.24917(12) 0.27268(12) 0.62220(9) 0.0196(3) Uani 1 1 d . . . . .
Si4 Si 0.62265(11) 0.45003(12) 0.76289(9) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.2156(4) 0.4385(4) 0.8184(3) 0.0185(8) Uani 1 1 d . . . . .
N2 N 0.3468(4) 0.6674(4) 0.7649(3) 0.0168(8) Uani 1 1 d . . . . .
C1 C 0.0742(5) 0.6954(4) 0.6952(3) 0.0207(11) Uani 1 1 d . . . . .
C2 C 0.1482(4) 0.7692(4) 0.6379(3) 0.0174(10) Uani 1 1 d . . . . .
H2 H 0.1740 0.8353 0.6483 0.021 Uiso 1 1 calc R . . . .
C3 C 0.1778(4) 0.7296(5) 0.5630(3) 0.0183(10) Uani 1 1 d . . . . .
C4 C 0.1186(4) 0.6294(4) 0.5742(3) 0.0186(10) Uani 1 1 d . . . . .
H4 H 0.1224 0.5836 0.5344 0.022 Uiso 1 1 calc R . . . .
C5 C 0.0541(4) 0.6094(5) 0.6532(3) 0.0201(10) Uani 1 1 d . . . . .
H5 H 0.0058 0.5496 0.6749 0.024 Uiso 1 1 calc R . . . .
C6 C -0.0175(5) 0.6099(5) 0.8917(4) 0.0303(13) Uani 1 1 d . . . . .
H6A H -0.0641 0.5538 0.8802 0.046 Uiso 1 1 calc GR . . . .
H6B H -0.0519 0.6381 0.9397 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.0594 0.5732 0.9092 0.046 Uiso 1 1 calc GR . . . .
C7 C -0.1586(5) 0.7827(6) 0.7455(4) 0.0329(13) Uani 1 1 d . . . . .
H7A H -0.1578 0.8512 0.6939 0.049 Uiso 1 1 calc GR . . . .
H7B H -0.2061 0.8012 0.7925 0.049 Uiso 1 1 calc GR . . . .
H7C H -0.1898 0.7213 0.7277 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.0554(5) 0.8564(5) 0.8093(4) 0.0278(12) Uani 1 1 d . . . . .
H8A H 0.1386 0.8415 0.8094 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.0298 0.8645 0.8673 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.0319 0.9274 0.7624 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.1301(6) 0.8399(6) 0.3662(4) 0.0389(16) Uani 1 1 d . . . . .
H9A H 0.1143 0.7650 0.3610 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.1598 0.8859 0.3095 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.0597 0.8801 0.3811 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.3753(5) 0.7577(5) 0.4186(4) 0.0288(13) Uani 1 1 d . . . . .
H10A H 0.4327 0.7437 0.4655 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.4011 0.8124 0.3642 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.3645 0.6852 0.4067 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.2575(6) 0.9611(5) 0.4703(4) 0.0323(13) Uani 1 1 d . . . . .
H11A H 0.1832 1.0000 0.4790 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.2940 1.0080 0.4171 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.3057 0.9504 0.5225 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.3410(4) 0.3786(5) 0.6440(3) 0.0201(10) Uani 1 1 d . . . . .
C13 C 0.4138(4) 0.3620(4) 0.7179(3) 0.0170(10) Uani 1 1 d . . . . .
H13 H 0.4128 0.3004 0.7715 0.020 Uiso 1 1 calc R . . . .
C14 C 0.4885(4) 0.4501(4) 0.7008(3) 0.0164(10) Uani 1 1 d . . . . .
C15 C 0.4605(4) 0.5231(4) 0.6131(3) 0.0178(10) Uani 1 1 d . . . . .
H15 H 0.4965 0.5898 0.5826 0.021 Uiso 1 1 calc R . . . .
C16 C 0.3717(4) 0.4804(4) 0.5794(3) 0.0175(10) Uani 1 1 d . . . . .
H16 H 0.3372 0.5138 0.5225 0.021 Uiso 1 1 calc R . . . .
C17 C 0.3272(6) 0.2051(5) 0.5418(4) 0.0324(14) Uani 1 1 d . . . . .
H17A H 0.3545 0.2653 0.4915 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.2758 0.1614 0.5198 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.3923 0.1533 0.5719 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.1138(5) 0.3458(5) 0.5651(4) 0.0258(12) Uani 1 1 d . . . . .
H18A H 0.0701 0.3852 0.6033 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.0690 0.2885 0.5534 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.1312 0.4019 0.5087 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.2222(5) 0.1568(5) 0.7263(4) 0.0278(12) Uani 1 1 d . . . . .
H19A H 0.2900 0.1014 0.7413 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.1574 0.1175 0.7171 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.2052 0.1906 0.7751 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.6675(5) 0.2966(5) 0.8271(4) 0.0230(11) Uani 1 1 d . . . . .
H20A H 0.6089 0.2676 0.8711 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.7397 0.2927 0.8577 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.6773 0.2496 0.7860 0.035 Uiso 1 1 calc GR . . . .
C21 C 0.7357(5) 0.4998(5) 0.6776(4) 0.0267(12) Uani 1 1 d . . . . .
H21A H 0.7446 0.4497 0.6387 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.8080 0.4965 0.7077 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.7135 0.5790 0.6418 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.6155(5) 0.5431(5) 0.8380(3) 0.0219(11) Uani 1 1 d . . . . .
H22A H 0.6043 0.6240 0.8024 0.033 Uiso 1 1 calc GR . . . .
H22B H 0.6868 0.5294 0.8716 0.033 Uiso 1 1 calc GR . . . .
H22C H 0.5518 0.5250 0.8794 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.2001(4) 0.3427(5) 0.8866(3) 0.0166(10) Uani 1 1 d . . . . .
C24 C 0.1060(5) 0.2801(4) 0.8909(3) 0.0207(10) Uani 1 1 d . . . . .
C25 C 0.0994(5) 0.1753(5) 0.9575(4) 0.0243(11) Uani 1 1 d . . . . .
H25 H 0.0348 0.1343 0.9594 0.029 Uiso 1 1 calc R . . . .
C26 C 0.1846(5) 0.1300(5) 1.0205(3) 0.0238(11) Uani 1 1 d . . . . .
C27 C 0.2764(5) 0.1951(5) 1.0200(4) 0.0223(11) Uani 1 1 d . . . . .
H27 H 0.3331 0.1675 1.0650 0.027 Uiso 1 1 calc R . . . .
C28 C 0.2858(4) 0.3004(5) 0.9540(3) 0.0171(10) Uani 1 1 d . . . . .
C29 C 0.0120(5) 0.3238(5) 0.8226(4) 0.0270(12) Uani 1 1 d . . . . .
H29A H -0.0300 0.3929 0.8315 0.041 Uiso 1 1 calc GR . . . .
H29B H -0.0401 0.2643 0.8292 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.0449 0.3424 0.7626 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.1815(6) 0.0134(5) 1.0880(4) 0.0329(13) Uani 1 1 d . . . . .
H30A H 0.1038 -0.0093 1.0924 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.2057 0.0169 1.1462 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.2330 -0.0432 1.0691 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.3872(5) 0.3645(5) 0.9544(3) 0.0221(11) Uani 1 1 d . . . . .
H31A H 0.4359 0.3621 0.9033 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.4304 0.3288 1.0097 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.3618 0.4447 0.9506 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.3825(4) 0.7538(4) 0.7909(3) 0.0193(10) Uani 1 1 d . . . . .
C33 C 0.4526(4) 0.8323(4) 0.7340(3) 0.0198(10) Uani 1 1 d . . . . .
C34 C 0.4869(5) 0.9232(4) 0.7606(4) 0.0218(11) Uani 1 1 d . . . . .
H34 H 0.5345 0.9745 0.7222 0.026 Uiso 1 1 calc R . . . .
C35 C 0.4534(5) 0.9412(5) 0.8417(4) 0.0233(11) Uani 1 1 d . . . . .
C36 C 0.3861(5) 0.8617(4) 0.8982(4) 0.0222(11) Uani 1 1 d . . . . .
H36 H 0.3634 0.8718 0.9542 0.027 Uiso 1 1 calc R . . . .
C37 C 0.3513(5) 0.7682(4) 0.8750(4) 0.0212(10) Uani 1 1 d . . . . .
C38 C 0.4930(5) 0.8158(5) 0.6461(4) 0.0272(12) Uani 1 1 d . . . . .
H38A H 0.5509 0.7499 0.6569 0.041 Uiso 1 1 calc GR . . . .
H38B H 0.5258 0.8852 0.6102 0.041 Uiso 1 1 calc GR . . . .
H38C H 0.4284 0.8018 0.6142 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.4874(5) 1.0423(5) 0.8684(4) 0.0302(13) Uani 1 1 d . . . . .
H39A H 0.5478 1.0159 0.9134 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.4212 1.0777 0.8931 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.5152 1.0990 0.8160 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.2820(5) 0.6841(5) 0.9390(3) 0.0252(11) Uani 1 1 d . . . . .
H40A H 0.2448 0.6399 0.9069 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.2240 0.7259 0.9667 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.3319 0.6316 0.9853 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N1 2.004(4) . ?
U1 N2 2.014(4) . ?
U1 C1 2.713(5) . ?
U1 C2 2.787(5) . ?
U1 C3 2.836(5) . ?
U1 C4 2.777(5) . ?
U1 C5 2.732(5) . ?
U1 C12 2.775(5) . ?
U1 C13 2.763(5) . ?
U1 C14 2.774(5) . ?
U1 C15 2.757(5) . ?
U1 C16 2.750(5) . ?
Si1 C1 1.883(6) . ?
Si1 C6 1.874(6) . ?
Si1 C7 1.874(6) . ?
Si1 C8 1.871(6) . ?
Si2 C3 1.878(5) . ?
Si2 C9 1.866(6) . ?
Si2 C10 1.866(6) . ?
Si2 C11 1.862(6) . ?
Si3 C12 1.880(5) . ?
Si3 C17 1.875(6) . ?
Si3 C18 1.865(6) . ?
Si3 C19 1.865(6) . ?
Si4 C14 1.883(5) . ?
Si4 C20 1.879(5) . ?
Si4 C21 1.878(5) . ?
Si4 C22 1.858(5) . ?
N1 C23 1.359(7) . ?
N2 C32 1.347(6) . ?
C1 C2 1.422(7) . ?
C1 C5 1.436(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(7) . ?
C3 C4 1.436(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(7) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.419(7) . ?
C12 C16 1.427(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(7) . ?
C14 C15 1.432(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.401(7) . ?
C23 C28 1.430(7) . ?
C24 C25 1.404(7) . ?
C24 C29 1.510(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(8) . ?
C26 C27 1.407(8) . ?
C26 C30 1.509(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(7) . ?
C28 C31 1.498(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.420(7) . ?
C32 C37 1.415(7) . ?
C33 C34 1.396(7) . ?
C33 C38 1.508(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(8) . ?
C35 C36 1.404(8) . ?
C35 C39 1.510(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(7) . ?
C37 C40 1.501(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 N2 106.41(16) . . ?
N1 U1 C1 92.97(17) . . ?
N1 U1 C2 122.25(16) . . ?
N1 U1 C3 136.73(16) . . ?
N1 U1 C4 112.08(16) . . ?
N1 U1 C5 87.57(16) . . ?
N1 U1 C12 86.03(16) . . ?
N1 U1 C13 76.38(16) . . ?
N1 U1 C14 98.69(16) . . ?
N1 U1 C15 124.85(17) . . ?
N1 U1 C16 115.96(16) . . ?
N2 U1 C1 90.05(17) . . ?
N2 U1 C2 76.69(16) . . ?
N2 U1 C3 95.76(16) . . ?
N2 U1 C4 123.71(16) . . ?
N2 U1 C5 120.40(17) . . ?
N2 U1 C12 137.97(17) . . ?
N2 U1 C13 113.27(16) . . ?
N2 U1 C14 88.34(16) . . ?
N2 U1 C15 93.83(16) . . ?
N2 U1 C16 122.22(16) . . ?
C1 U1 C2 29.92(14) . . ?
C1 U1 C3 49.57(15) . . ?
C1 U1 C4 49.53(16) . . ?
C1 U1 C5 30.57(16) . . ?
C1 U1 C12 130.07(16) . . ?
C1 U1 C13 156.18(15) . . ?
C1 U1 C14 168.21(16) . . ?
C1 U1 C15 138.66(15) . . ?
C1 U1 C16 123.24(15) . . ?
C2 U1 C3 29.23(15) . . ?
C4 U1 C2 48.34(15) . . ?
C4 U1 C3 29.62(14) . . ?
C5 U1 C2 49.06(15) . . ?
C5 U1 C3 49.25(14) . . ?
C5 U1 C4 29.62(15) . . ?
C5 U1 C12 99.67(16) . . ?
C5 U1 C13 126.32(15) . . ?
C5 U1 C14 147.70(15) . . ?
C5 U1 C15 125.04(15) . . ?
C5 U1 C16 99.49(15) . . ?
C12 U1 C2 130.49(15) . . ?
C12 U1 C3 101.89(15) . . ?
C12 U1 C4 84.89(16) . . ?
C13 U1 C2 156.86(14) . . ?
C13 U1 C3 127.87(15) . . ?
C13 U1 C4 114.57(15) . . ?
C13 U1 C12 29.69(15) . . ?
C13 U1 C14 29.74(14) . . ?
C14 U1 C2 138.80(14) . . ?
C14 U1 C3 119.01(15) . . ?
C14 U1 C4 123.06(15) . . ?
C14 U1 C12 49.76(15) . . ?
C15 U1 C2 112.08(14) . . ?
C15 U1 C3 89.10(15) . . ?
C15 U1 C4 96.18(15) . . ?
C15 U1 C12 49.24(14) . . ?
C15 U1 C13 48.60(14) . . ?
C15 U1 C14 30.00(14) . . ?
C16 U1 C2 108.28(15) . . ?
C16 U1 C3 79.41(15) . . ?
C16 U1 C4 74.01(15) . . ?
C16 U1 C12 29.93(14) . . ?
C16 U1 C13 48.58(14) . . ?
C16 U1 C14 49.31(14) . . ?
C16 U1 C15 29.46(14) . . ?
C6 Si1 C1 113.9(3) . . ?
C6 Si1 C7 107.7(3) . . ?
C7 Si1 C1 106.7(3) . . ?
C8 Si1 C1 106.8(2) . . ?
C8 Si1 C6 112.2(3) . . ?
C8 Si1 C7 109.3(3) . . ?
C9 Si2 C3 108.1(2) . . ?
C10 Si2 C3 116.1(2) . . ?
C10 Si2 C9 108.1(3) . . ?
C11 Si2 C3 107.1(3) . . ?
C11 Si2 C9 108.5(3) . . ?
C11 Si2 C10 108.8(3) . . ?
C17 Si3 C12 107.6(2) . . ?
C18 Si3 C12 111.6(2) . . ?
C18 Si3 C17 105.6(3) . . ?
C18 Si3 C19 111.7(3) . . ?
C19 Si3 C12 111.6(2) . . ?
C19 Si3 C17 108.5(3) . . ?
C20 Si4 C14 107.1(2) . . ?
C21 Si4 C14 107.4(2) . . ?
C21 Si4 C20 107.6(3) . . ?
C22 Si4 C14 116.8(2) . . ?
C22 Si4 C20 110.3(2) . . ?
C22 Si4 C21 107.3(3) . . ?
C23 N1 U1 166.4(4) . . ?
C32 N2 U1 170.3(4) . . ?
Si1 C1 U1 125.6(2) . . ?
C2 C1 U1 77.9(3) . . ?
C2 C1 Si1 123.5(4) . . ?
C2 C1 C5 106.7(4) . . ?
C5 C1 U1 75.4(3) . . ?
C5 C1 Si1 127.7(4) . . ?
U1 C2 H2 117.3 . . ?
C1 C2 U1 72.2(3) . . ?
C1 C2 H2 125.0 . . ?
C3 C2 U1 77.3(3) . . ?
C3 C2 C1 110.1(4) . . ?
C3 C2 H2 125.0 . . ?
Si2 C3 U1 134.2(2) . . ?
C2 C3 U1 73.5(3) . . ?
C2 C3 Si2 125.0(4) . . ?
C2 C3 C4 105.8(4) . . ?
C4 C3 U1 72.9(3) . . ?
C4 C3 Si2 126.1(4) . . ?
U1 C4 H4 115.7 . . ?
C3 C4 U1 77.5(3) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 U1 73.4(3) . . ?
C5 C4 C3 109.4(5) . . ?
C5 C4 H4 125.3 . . ?
U1 C5 H5 115.2 . . ?
C1 C5 U1 74.0(3) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 U1 76.9(3) . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 H5 126.0 . . ?
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 127.3(2) . . ?
C13 C12 U1 74.7(3) . . ?
C13 C12 Si3 127.4(4) . . ?
C13 C12 C16 105.7(4) . . ?
C16 C12 U1 74.1(3) . . ?
C16 C12 Si3 125.4(4) . . ?
U1 C13 H13 115.9 . . ?
C12 C13 U1 75.6(3) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 C14 110.6(4) . . ?
C14 C13 U1 75.6(3) . . ?
C14 C13 H13 124.7 . . ?
Si4 C14 U1 129.0(2) . . ?
C13 C14 U1 74.7(3) . . ?
C13 C14 Si4 127.5(4) . . ?
C13 C14 C15 105.6(4) . . ?
C15 C14 U1 74.3(3) . . ?
C15 C14 Si4 124.8(4) . . ?
U1 C15 H15 115.8 . . ?
C14 C15 U1 75.7(3) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 U1 75.0(3) . . ?
C16 C15 C14 108.9(4) . . ?
C16 C15 H15 125.5 . . ?
U1 C16 H16 115.1 . . ?
C12 C16 U1 76.0(3) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 U1 75.6(3) . . ?
C15 C16 C12 109.2(4) . . ?
C15 C16 H16 125.4 . . ?
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 . . ?
N1 C23 C24 122.3(5) . . ?
N1 C23 C28 119.0(4) . . ?
C24 C23 C28 118.5(5) . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 C29 120.2(4) . . ?
C25 C24 C29 119.5(5) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 118.3(5) . . ?
C25 C26 C30 121.8(5) . . ?
C27 C26 C30 119.9(5) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C31 121.2(5) . . ?
C27 C28 C23 119.6(5) . . ?
C27 C28 C31 119.2(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 120.3(5) . . ?
N2 C32 C37 120.9(4) . . ?
C37 C32 C33 118.9(5) . . ?
C32 C33 C38 120.3(5) . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 C38 119.8(5) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(5) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.5(5) . . ?
C34 C35 C39 121.7(5) . . ?
C36 C35 C39 120.8(5) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(5) . . ?
C37 C36 H36 118.8 . . ?
C32 C37 C40 120.7(5) . . ?
C36 C37 C32 119.3(5) . . ?
C36 C37 C40 120.0(5) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_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 2.587
_oxdiff_exptl_absorpt_empirical_full_min 0.313
####################################################################### 
# 
# 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 2307464'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-06
_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 H61 N8 Si2 U'
_chemical_formula_sum            'C44 H61 N8 Si2 U'
_chemical_formula_weight         996.21
_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      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                   10.8259(2)
_cell_length_b                   11.9539(2)
_cell_length_c                   19.1746(2)
_cell_angle_alpha                86.1570(10)
_cell_angle_beta                 76.7710(10)
_cell_angle_gamma                87.1720(10)
_cell_volume                     2408.66(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21322
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0820
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.234
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    10.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
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    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33834
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.493
_diffrn_reflns_theta_min         3.708
_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 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  92.00   0.50    0.05    --   46.76-147.00 -62.00   50
  2  ω    103.00 130.00   0.50    0.05    --  104.75-147.00 -62.00   54
  3  ω     36.00 113.00   0.50    0.05    --  104.75-125.00 -30.00  154
  4  ω     15.00  92.00   0.50    0.05    --   46.76-124.00 102.00  154
  5  ω     88.00 114.00   0.50    0.05    --  104.75-124.00 102.00   52
  6  ω     35.00 105.00   0.50    0.05    --  104.75 -94.00  90.00  140
  7  ω    -27.00  28.00   0.50    0.05    --   46.76 -19.00 -30.00  110
  8  ω     68.00  94.00   0.50    0.05    --  104.75 -77.00 -90.00   52
  9  ω     36.00  65.00   0.50    0.05    --  104.75 -77.00 -90.00   58
 10  ω     33.00  66.00   0.50    0.05    --  104.75 -61.00-120.00   66
 11  ω     32.00  71.00   0.50    0.05    --  104.75 -61.00 -90.00   78
 12  ω     36.00  66.00   0.50    0.05    --  104.75 -61.00 -60.00   60
 13  ω    -25.00  24.00   0.50    0.05    --   46.76 -19.00 -90.00   98
 14  ω     35.00  60.00   0.50    0.05    --  104.75 -61.00  90.00   50
 15  ω     32.00  57.00   0.50    0.05    --  104.75 -61.00 120.00   50
 16  ω    106.00 169.00   0.50    0.05    --  104.75  45.00  90.00  126
 17  ω     80.00 175.00   0.50    0.05    --  104.75 125.00 150.00  190
 18  ω     61.00 116.00   0.50    0.05    --   46.76 147.00 -12.00  110
 19  ω     61.00 153.00   0.50    0.05    --  104.75 147.00 -12.00  184
 20  ω     87.00 126.00   0.50    0.05    --  104.75 124.00-178.00   78
 21  ω    -14.00  29.00   0.50    0.05    --  -46.76  19.00-150.00   86
 22  ω    -21.00  26.00   0.50    0.05    --  -46.76  19.00 -30.00   94
 23  ω    -69.00 -34.00   0.50    0.05    -- -102.00  61.00  60.00   70
 24  ω    -75.00 -32.00   0.50    0.05    -- -102.00  77.00  90.00   86
 25  ω    -97.00 -54.00   0.50    0.05    --  -46.76 147.00 -12.00   86
 26  ω    -86.00 -33.00   0.50    0.05    -- -102.00 125.00 120.00  106
 27  ω   -114.00 -34.00   0.50    0.05    -- -102.00 125.00 150.00  160
 28  ω   -127.00 -87.00   0.50    0.05    -- -102.00 147.00 -12.00   80
 29  ω   -112.00 -86.00   0.50    0.05    -- -102.00 124.00-178.00   52
 30  ω    -56.00 -19.00   0.50    0.05    --  -46.76 124.00-178.00   74
 31  ω   -174.00 -92.00   0.50    0.05    -- -102.00 -15.00 -30.00  164
 32  ω   -174.00 -85.00   0.50    0.05    -- -102.00 -61.00 120.00  178
 33  ω   -121.00 -92.00   0.50    0.05    -- -102.00 -30.00 120.00   58
 34  ω   -155.00-125.00   0.50    0.05    -- -102.00 -30.00 120.00   60
 35  ω   -151.00-125.00   0.50    0.05    -- -102.00 -77.00-150.00   52
 36  ω   -112.00 -80.00   0.50    0.05    -- -102.00 -77.00-150.00   64
 37  ω    -99.00 -58.00   0.50    0.05    --  -46.76-147.00 -62.00   82
 38  ω   -115.00 -71.00   0.50    0.05    --  -46.76-125.00-120.00   88
 39  ω   -111.00 -86.00   0.50    0.05    --  -46.76-125.00 -60.00   50
 40  ω   -105.00 -71.00   0.50    0.05    --  -46.76-125.00 150.00   68
 41  ω   -108.00 -72.00   0.50    0.05    -- -102.00-124.00 102.00   72
 42  ω   -156.00-111.00   0.50    0.05    -- -102.00-124.00 102.00   90
 43  ω   -138.00-113.00   0.50    0.05    -- -102.00-147.00 -62.00   50
 44  ω   -117.00 -74.00   0.50    0.05    -- -102.00-125.00-120.00   86
 45  ω   -172.00-131.00   0.50    0.05    -- -102.00-125.00-120.00   82
;
_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      -0.0889528000
_diffrn_orient_matrix_UB_12      -0.0586474000
_diffrn_orient_matrix_UB_13      0.0650240000
_diffrn_orient_matrix_UB_21      -0.0485666000
_diffrn_orient_matrix_UB_22      -0.0727892000
_diffrn_orient_matrix_UB_23      -0.0507508000
_diffrn_orient_matrix_UB_31      0.1054704000
_diffrn_orient_matrix_UB_32      -0.0892544000
_diffrn_orient_matrix_UB_33      0.0055241000
_diffrn_oxdiff_digest_frames     
;
011c8c61d6188eb1a10515a0e4aa66c66104052c3bb
;
_diffrn_oxdiff_digest_hkl        
;
01d804ed91035a8f6f292c91d2bcb1ba233dce
;
_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                8782
_reflns_number_total             9634
_reflns_odcompleteness_completeness 99.83
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_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         1.830
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.070
_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)+(0.0506P)²+1.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0958
_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), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39),
 C41(H41), C42(H42)
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), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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
C1 C 0.3518(4) 0.2318(5) 0.8384(3) 0.0433(11) Uani 1 1 d . . . . .
C2 C 0.4456(5) 0.1776(5) 0.8718(3) 0.0434(11) Uani 1 1 d . . . . .
H2 H 0.4759 0.1022 0.8656 0.052 Uiso 1 1 calc R . . . .
C3 C 0.4872(5) 0.2521(5) 0.9154(3) 0.0448(11) Uani 1 1 d . . . . .
C4 C 0.4153(5) 0.3539(4) 0.9097(3) 0.0438(11) Uani 1 1 d . . . . .
H4 H 0.4217 0.4200 0.9334 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3334(5) 0.3416(4) 0.8639(3) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.2752 0.3975 0.8518 0.052 Uiso 1 1 calc R . . . .
C6 C 0.1696(6) 0.2681(6) 0.7350(4) 0.0614(16) Uani 1 1 d . . . . .
H6A H 0.1292 0.3313 0.7628 0.092 Uiso 1 1 calc GR . . . .
H6B H 0.1059 0.2313 0.7163 0.092 Uiso 1 1 calc GR . . . .
H6C H 0.2366 0.2957 0.6949 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.3216(7) 0.0543(6) 0.7349(4) 0.0744(19) Uani 1 1 d . . . . .
H7A H 0.3792 0.0895 0.6931 0.112 Uiso 1 1 calc GR . . . .
H7B H 0.2580 0.0131 0.7189 0.112 Uiso 1 1 calc GR . . . .
H7C H 0.3701 0.0023 0.7610 0.112 Uiso 1 1 calc GR . . . .
C8 C 0.1146(7) 0.1038(8) 0.8680(4) 0.084(2) Uani 1 1 d . . . . .
H8A H 0.1523 0.0470 0.8968 0.127 Uiso 1 1 calc GR . . . .
H8B H 0.0520 0.0692 0.8473 0.127 Uiso 1 1 calc GR . . . .
H8C H 0.0727 0.1635 0.8985 0.127 Uiso 1 1 calc GR . . . .
C9 C 0.4956(6) 0.1326(5) 1.0590(3) 0.0574(14) Uani 1 1 d . . . . .
H9A H 0.4278 0.1803 1.0862 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.5519 0.1037 1.0899 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.4583 0.0696 1.0419 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.7364(6) 0.1326(6) 0.9417(3) 0.0561(14) Uani 1 1 d . . . . .
H10A H 0.7135 0.0664 0.9205 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.7805 0.1086 0.9797 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.7923 0.1787 0.9045 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6303(6) 0.3484(5) 1.0155(3) 0.0533(13) Uani 1 1 d . . . . .
H11A H 0.7017 0.3824 0.9811 0.080 Uiso 1 1 calc GR . . . .
H11B H 0.6541 0.3309 1.0615 0.080 Uiso 1 1 calc GR . . . .
H11C H 0.5567 0.4010 1.0225 0.080 Uiso 1 1 calc GR . . . .
C12 C 0.7465(5) 0.0934(4) 0.7573(3) 0.0398(10) Uani 1 1 d . . . . .
C13 C 0.6745(5) -0.0007(4) 0.7554(3) 0.0460(12) Uani 1 1 d . . . . .
H13 H 0.5871 0.0097 0.7552 0.055 Uiso 1 1 calc R . . . .
C14 C 0.7286(6) -0.1086(5) 0.7539(3) 0.0534(13) Uani 1 1 d . . . . .
H14 H 0.6773 -0.1706 0.7533 0.064 Uiso 1 1 calc R . . . .
C15 C 0.8554(6) -0.1271(5) 0.7531(3) 0.0529(14) Uani 1 1 d . . . . .
H15 H 0.8922 -0.2009 0.7519 0.063 Uiso 1 1 calc R . . . .
C16 C 0.9273(6) -0.0356(5) 0.7542(3) 0.0560(14) Uani 1 1 d . . . . .
H16 H 1.0150 -0.0468 0.7536 0.067 Uiso 1 1 calc R . . . .
C17 C 0.8743(5) 0.0722(5) 0.7560(3) 0.0465(12) Uani 1 1 d . . . . .
H17 H 0.9269 0.1335 0.7563 0.056 Uiso 1 1 calc R . . . .
C18 C 0.3981(5) 0.5695(5) 0.7545(3) 0.0459(12) Uani 1 1 d . . . . .
C19 C 0.2866(5) 0.5576(6) 0.7297(3) 0.0533(13) Uani 1 1 d . . . . .
H19 H 0.2734 0.4890 0.7105 0.064 Uiso 1 1 calc R . . . .
C20 C 0.1954(7) 0.6450(7) 0.7329(4) 0.073(2) Uani 1 1 d . . . . .
H20 H 0.1215 0.6358 0.7153 0.087 Uiso 1 1 calc R . . . .
C21 C 0.2119(9) 0.7439(7) 0.7612(5) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.1499 0.8034 0.7628 0.110 Uiso 1 1 calc R . . . .
C22 C 0.3187(9) 0.7572(6) 0.7874(4) 0.083(2) Uani 1 1 d . . . . .
H22 H 0.3289 0.8251 0.8082 0.099 Uiso 1 1 calc R . . . .
C23 C 0.4101(7) 0.6726(5) 0.7835(3) 0.0579(15) Uani 1 1 d . . . . .
H23 H 0.4836 0.6839 0.8009 0.070 Uiso 1 1 calc R . . . .
C24 C 0.5990(6) 0.1939(5) 0.6169(4) 0.0570(14) Uani 1 1 d . . . . .
H24 H 0.6442 0.1422 0.6425 0.068 Uiso 1 1 calc R . . . .
C25 C 0.5943(6) 0.1695(5) 0.5490(3) 0.0536(13) Uani 1 1 d . . . . .
H25 H 0.6372 0.1039 0.5289 0.064 Uiso 1 1 calc R . . . .
C26 C 0.5261(6) 0.2409(6) 0.5085(3) 0.0568(14) Uani 1 1 d . . . . .
C27 C 0.4728(6) 0.3381(6) 0.5418(3) 0.0555(14) Uani 1 1 d . . . . .
H27 H 0.4287 0.3920 0.5170 0.067 Uiso 1 1 calc R . . . .
C28 C 0.4837(5) 0.3563(5) 0.6100(3) 0.0535(13) Uani 1 1 d . . . . .
H28 H 0.4456 0.4234 0.6304 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5814(8) 0.1228(7) 0.4066(4) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.6731 0.1264 0.4024 0.115 Uiso 1 1 calc GR . . . .
H29B H 0.5640 0.1224 0.3587 0.115 Uiso 1 1 calc GR . . . .
H29C H 0.5503 0.0542 0.4347 0.115 Uiso 1 1 calc GR . . . .
C30 C 0.4413(9) 0.2951(8) 0.4043(4) 0.089(3) Uani 1 1 d . . . . .
H30A H 0.3544 0.3021 0.4333 0.133 Uiso 1 1 calc GR . . . .
H30B H 0.4399 0.2643 0.3584 0.133 Uiso 1 1 calc GR . . . .
H30C H 0.4787 0.3691 0.3955 0.133 Uiso 1 1 calc GR . . . .
C31 C 0.8693(5) 0.3731(4) 0.6464(3) 0.0412(11) Uani 1 1 d . . . . .
H31 H 0.8694 0.2935 0.6507 0.049 Uiso 1 1 calc R . . . .
C32 C 0.9777(5) 0.4227(5) 0.6074(3) 0.0433(11) Uani 1 1 d . . . . .
H32 H 1.0491 0.3776 0.5857 0.052 Uiso 1 1 calc R . . . .
C33 C 0.9824(5) 0.5403(4) 0.5999(3) 0.0402(10) Uani 1 1 d . . . . .
C34 C 0.8709(5) 0.5995(4) 0.6337(3) 0.0425(11) Uani 1 1 d . . . . .
H34 H 0.8674 0.6792 0.6306 0.051 Uiso 1 1 calc R . . . .
C35 C 0.7680(5) 0.5420(5) 0.6711(3) 0.0433(11) Uani 1 1 d . . . . .
H35 H 0.6946 0.5845 0.6931 0.052 Uiso 1 1 calc R . . . .
C36 C 1.0858(6) 0.7163(5) 0.5529(4) 0.0610(15) Uani 1 1 d . . . . .
H36A H 1.0181 0.7421 0.5288 0.092 Uiso 1 1 calc GR . . . .
H36B H 1.1678 0.7400 0.5236 0.092 Uiso 1 1 calc GR . . . .
H36C H 1.0707 0.7488 0.5998 0.092 Uiso 1 1 calc GR . . . .
C37 C 1.2048(5) 0.5330(6) 0.5340(3) 0.0576(15) Uani 1 1 d . . . . .
H37A H 1.2269 0.4821 0.5719 0.086 Uiso 1 1 calc GR . . . .
H37B H 1.2728 0.5859 0.5164 0.086 Uiso 1 1 calc GR . . . .
H37C H 1.1941 0.4894 0.4944 0.086 Uiso 1 1 calc GR . . . .
C38 C 0.6780(5) 0.5380(5) 0.8658(3) 0.0438(11) Uani 1 1 d . . . . .
H38 H 0.5926 0.5621 0.8671 0.053 Uiso 1 1 calc R . . . .
C39 C 0.7497(5) 0.6054(5) 0.8948(3) 0.0499(13) Uani 1 1 d . . . . .
H39 H 0.7138 0.6735 0.9148 0.060 Uiso 1 1 calc R . . . .
C40 C 0.8768(5) 0.5735(5) 0.8950(3) 0.0518(13) Uani 1 1 d . . . . .
C41 C 0.9205(5) 0.4705(5) 0.8638(3) 0.0525(13) Uani 1 1 d . . . . .
H41 H 1.0049 0.4432 0.8625 0.063 Uiso 1 1 calc R . . . .
C42 C 0.8410(5) 0.4102(5) 0.8356(3) 0.0472(12) Uani 1 1 d . . . . .
H42 H 0.8740 0.3422 0.8145 0.057 Uiso 1 1 calc R . . . .
C43 C 1.0800(6) 0.5949(8) 0.9280(4) 0.084(2) Uani 1 1 d . . . . .
H43A H 1.0776 0.5184 0.9500 0.125 Uiso 1 1 calc GR . . . .
H43B H 1.1147 0.6445 0.9569 0.125 Uiso 1 1 calc GR . . . .
H43C H 1.1339 0.5953 0.8794 0.125 Uiso 1 1 calc GR . . . .
C44 C 0.9020(7) 0.7429(7) 0.9519(4) 0.076(2) Uani 1 1 d . . . . .
H44A H 0.8789 0.7911 0.9131 0.115 Uiso 1 1 calc GR . . . .
H44B H 0.9674 0.7784 0.9698 0.115 Uiso 1 1 calc GR . . . .
H44C H 0.8268 0.7319 0.9910 0.115 Uiso 1 1 calc GR . . . .
N1 N 0.6931(4) 0.2001(3) 0.7601(2) 0.0385(9) Uani 1 1 d . . . . .
N2 N 0.4879(4) 0.4854(3) 0.7520(2) 0.0390(9) Uani 1 1 d . . . . .
N3 N 0.5444(4) 0.2859(4) 0.6506(2) 0.0476(10) Uani 1 1 d . . . . .
N4 N 0.5172(6) 0.2201(6) 0.4426(3) 0.0760(17) Uani 1 1 d . . . . .
N5 N 0.7636(4) 0.4290(3) 0.6789(2) 0.0385(9) Uani 1 1 d . . . . .
N6 N 1.0869(4) 0.5945(4) 0.5627(3) 0.0510(11) Uani 1 1 d . . . . .
N7 N 0.7187(4) 0.4410(4) 0.8357(2) 0.0402(9) Uani 1 1 d . . . . .
N8 N 0.9509(5) 0.6345(5) 0.9247(3) 0.0677(15) Uani 1 1 d . . . . .
Si1 Si 0.24097(14) 0.16409(14) 0.79468(9) 0.0513(4) Uani 1 1 d . . . . .
Si2 Si 0.58894(13) 0.21665(12) 0.98040(7) 0.0442(3) Uani 1 1 d . . . . .
U1 U 0.57747(2) 0.33766(2) 0.77225(2) 0.03511(7) 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 1.427(7) . ?
C1 C5 1.419(8) . ?
C1 Si1 1.856(5) . ?
C1 U1 2.802(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(8) . ?
C2 U1 2.806(5) . ?
C3 C4 1.424(8) . ?
C3 Si2 1.860(6) . ?
C3 U1 2.833(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(8) . ?
C4 U1 2.826(5) . ?
C5 H5 0.9500 . ?
C5 U1 2.818(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 Si1 1.890(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 Si1 1.852(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 Si1 1.857(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 Si2 1.871(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 Si2 1.873(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Si2 1.866(6) . ?
C12 C13 1.408(7) . ?
C12 C17 1.389(7) . ?
C12 N1 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(8) . ?
C18 C23 1.409(9) . ?
C18 N2 1.358(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.366(9) . ?
C24 N3 1.354(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(9) . ?
C26 C27 1.399(9) . ?
C26 N4 1.330(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 N3 1.356(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 N4 1.455(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 N4 1.461(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(7) . ?
C31 N5 1.341(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(8) . ?
C33 C34 1.413(7) . ?
C33 N6 1.361(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(7) . ?
C35 H35 0.9500 . ?
C35 N5 1.351(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 N6 1.455(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 N6 1.453(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.372(8) . ?
C38 N7 1.340(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.410(8) . ?
C40 C41 1.417(9) . ?
C40 N8 1.349(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.370(8) . ?
C42 H42 0.9500 . ?
C42 N7 1.357(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 N8 1.467(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 N8 1.459(10) . ?
N1 U1 2.009(4) . ?
N2 U1 2.030(4) . ?
N3 U1 2.559(5) . ?
N5 U1 2.601(4) . ?
N7 U1 2.565(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 Si1 127.2(4) . . ?
C2 C1 U1 75.4(3) . . ?
C5 C1 C2 105.7(5) . . ?
C5 C1 Si1 124.7(4) . . ?
C5 C1 U1 76.0(3) . . ?
Si1 C1 U1 127.8(2) . . ?
C1 C2 H2 124.8 . . ?
C1 C2 U1 75.1(3) . . ?
C3 C2 C1 110.5(5) . . ?
C3 C2 H2 124.8 . . ?
C3 C2 U1 76.5(3) . . ?
U1 C2 H2 115.5 . . ?
C2 C3 C4 105.4(5) . . ?
C2 C3 Si2 127.1(4) . . ?
C2 C3 U1 74.4(3) . . ?
C4 C3 Si2 126.4(4) . . ?
C4 C3 U1 75.2(3) . . ?
Si2 C3 U1 124.6(2) . . ?
C3 C4 H4 125.3 . . ?
C3 C4 U1 75.7(3) . . ?
C5 C4 C3 109.5(5) . . ?
C5 C4 H4 125.3 . . ?
C5 C4 U1 75.3(3) . . ?
U1 C4 H4 115.7 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 U1 74.7(3) . . ?
C4 C5 C1 108.9(5) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 U1 75.9(3) . . ?
U1 C5 H5 115.8 . . ?
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 . . ?
C17 C12 C13 116.2(5) . . ?
N1 C12 C13 121.7(4) . . ?
N1 C12 C17 122.1(5) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(5) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 H17 119.1 . . ?
C16 C17 C12 121.8(5) . . ?
C16 C17 H17 119.1 . . ?
C23 C18 C19 116.3(5) . . ?
N2 C18 C19 121.9(5) . . ?
N2 C18 C23 121.7(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.0(7) . . ?
C22 C23 H23 119.0 . . ?
C25 C24 H24 117.4 . . ?
N3 C24 H24 117.4 . . ?
N3 C24 C25 125.3(6) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 114.8(6) . . ?
N4 C26 C25 122.8(6) . . ?
N4 C26 C27 122.4(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 117.4 . . ?
N3 C28 C27 125.1(6) . . ?
N3 C28 H28 117.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
C32 C31 H31 117.6 . . ?
N5 C31 H31 117.6 . . ?
N5 C31 C32 124.8(5) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 115.6(5) . . ?
N6 C33 C32 122.6(5) . . ?
N6 C33 C34 121.7(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 117.7 . . ?
N5 C35 C34 124.5(5) . . ?
N5 C35 H35 117.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
C39 C38 H38 117.3 . . ?
N7 C38 H38 117.3 . . ?
N7 C38 C39 125.3(5) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 115.2(5) . . ?
N8 C40 C39 122.7(6) . . ?
N8 C40 C41 122.0(5) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 117.7 . . ?
N7 C42 C41 124.6(5) . . ?
N7 C42 H42 117.7 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
C12 N1 U1 166.8(4) . . ?
C18 N2 U1 161.8(4) . . ?
C24 N3 C28 113.7(5) . . ?
C24 N3 U1 123.6(4) . . ?
C28 N3 U1 122.2(4) . . ?
C26 N4 C29 121.6(6) . . ?
C26 N4 C30 120.3(6) . . ?
C29 N4 C30 118.1(6) . . ?
C31 N5 C35 115.4(4) . . ?
C31 N5 U1 124.3(3) . . ?
C35 N5 U1 119.2(3) . . ?
C33 N6 C36 121.0(5) . . ?
C33 N6 C37 121.1(5) . . ?
C37 N6 C36 117.9(5) . . ?
C38 N7 C42 114.9(5) . . ?
C38 N7 U1 120.5(3) . . ?
C42 N7 U1 124.3(4) . . ?
C40 N8 C43 121.1(6) . . ?
C40 N8 C44 118.9(6) . . ?
C44 N8 C43 120.0(6) . . ?
C1 Si1 C6 111.6(3) . . ?
C1 Si1 C8 106.6(3) . . ?
C7 Si1 C1 112.3(3) . . ?
C7 Si1 C6 105.1(3) . . ?
C7 Si1 C8 111.0(4) . . ?
C8 Si1 C6 110.4(4) . . ?
C3 Si2 C9 108.8(3) . . ?
C3 Si2 C10 113.2(3) . . ?
C3 Si2 C11 109.4(3) . . ?
C9 Si2 C10 107.9(3) . . ?
C11 Si2 C9 106.8(3) . . ?
C11 Si2 C10 110.4(3) . . ?
C1 U1 C2 29.48(15) . . ?
C1 U1 C3 48.98(15) . . ?
C1 U1 C4 48.13(15) . . ?
C1 U1 C5 29.25(15) . . ?
C2 U1 C3 29.10(15) . . ?
C2 U1 C4 47.32(15) . . ?
C2 U1 C5 47.58(15) . . ?
C4 U1 C3 29.15(15) . . ?
C5 U1 C3 48.19(15) . . ?
C5 U1 C4 28.76(15) . . ?
N1 U1 C1 97.96(16) . . ?
N1 U1 C2 76.10(16) . . ?
N1 U1 C3 86.09(16) . . ?
N1 U1 C4 115.24(16) . . ?
N1 U1 C5 123.49(16) . . ?
N1 U1 N2 162.14(17) . . ?
N1 U1 N3 81.95(15) . . ?
N1 U1 N5 83.34(15) . . ?
N1 U1 N7 93.72(15) . . ?
N2 U1 C1 93.97(16) . . ?
N2 U1 C2 119.33(16) . . ?
N2 U1 C3 111.77(16) . . ?
N2 U1 C4 82.62(16) . . ?
N2 U1 C5 71.88(16) . . ?
N2 U1 N3 85.05(16) . . ?
N2 U1 N5 81.57(14) . . ?
N2 U1 N7 89.93(15) . . ?
N3 U1 C1 88.89(15) . . ?
N3 U1 C2 104.95(15) . . ?
N3 U1 C3 133.90(15) . . ?
N3 U1 C4 133.83(15) . . ?
N3 U1 C5 105.41(15) . . ?
N3 U1 N5 75.43(14) . . ?
N3 U1 N7 144.99(14) . . ?
N5 U1 C1 163.97(15) . . ?
N5 U1 C2 159.09(14) . . ?
N5 U1 C3 146.80(14) . . ?
N5 U1 C4 144.95(14) . . ?
N5 U1 C5 153.17(14) . . ?
N7 U1 C1 126.06(14) . . ?
N7 U1 C2 107.66(14) . . ?
N7 U1 C3 79.88(14) . . ?
N7 U1 C4 79.36(14) . . ?
N7 U1 C5 105.83(14) . . ?
N7 U1 N5 69.56(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 240.1 59.0 ?

_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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 2307467'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-08-17
_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         'C42 H62 N2 S2 Si4 U, C6 H6'
_chemical_formula_sum            'C48 H68 N2 S2 Si4 U'
_chemical_formula_weight         1087.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1U1Si1S1
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.8757(5)
_cell_length_b                   12.7023(3)
_cell_length_c                   38.2162(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.029(2)
_cell_angle_gamma                90
_cell_volume                     10256.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22841
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      76.2870
_cell_measurement_theta_min      3.7110
_shelx_estimated_absorpt_T_max   0.221
_shelx_estimated_absorpt_T_min   0.221
_exptl_absorpt_coefficient_mu    10.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32730
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.515
_diffrn_reflns_theta_min         3.680
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 178.00   0.50    0.05    --  104.75  72.00 -82.00  180
  2  ω    105.00 178.00   0.50    0.05    --  104.75  15.00  60.00  146
  3  ω     -1.00  64.00   0.50    0.05    --   46.91 -72.00 147.00  130
  4  ω     34.00  64.00   0.50    0.05    --  104.75 -61.00 150.00   60
  5  ω     55.00  93.00   0.50    0.05    --  104.75 -72.00 147.00   76
  6  ω     37.00  63.00   0.50    0.05    --  104.75 -61.00  60.00   52
  7  ω     32.00  66.00   0.50    0.05    --  104.75 -61.00  30.00   68
  8  ω     33.00  69.00   0.50    0.05    --  104.75 -61.00-180.00   72
  9  ω     32.00  59.00   0.50    0.05    --  104.75 -61.00 -60.00   54
 10  ω    -67.00  17.00   0.50    0.05    --  -46.91  72.00 -82.00  168
 11  ω    -89.00 -43.00   0.50    0.05    -- -102.00  72.00 -82.00   92
 12  ω   -100.00 -59.00   0.50    0.05    -- -102.00  77.00   0.00   82
 13  ω    -69.00 -39.00   0.50    0.05    -- -102.00  61.00  90.00   60
 14  ω    -55.00 -30.00   0.50    0.05    -- -102.00  61.00 120.00   50
 15  ω   -102.00 -65.00   0.50    0.05    -- -102.00  77.00 150.00   74
 16  ω   -113.00 -26.00   0.50    0.05    --  -46.91 -72.00 147.00  174
 17  ω   -174.00-148.00   0.50    0.05    -- -102.00 -72.00 147.00   52
 18  ω   -132.00 -95.00   0.50    0.05    -- -102.00 -61.00  30.00   74
 19  ω   -169.00 -92.00   0.50    0.05    -- -102.00 -30.00-150.00  154
 20  ω   -106.00 -72.00   0.50    0.05    --  -46.91-125.00 -90.00   68
 21  ω   -112.00 -86.00   0.50    0.05    --  -46.91-125.00-120.00   52
;
_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      -0.0007073000
_diffrn_orient_matrix_UB_12      0.0821586000
_diffrn_orient_matrix_UB_13      -0.0298000000
_diffrn_orient_matrix_UB_21      -0.0584461000
_diffrn_orient_matrix_UB_22      0.0526096000
_diffrn_orient_matrix_UB_23      0.0078670000
_diffrn_orient_matrix_UB_31      0.0435871000
_diffrn_orient_matrix_UB_32      0.0720337000
_diffrn_orient_matrix_UB_33      0.0281522000
_diffrn_oxdiff_digest_frames     
;
01d61390d1dc88b42472301a94f645a9fb0193816d6
;
_diffrn_oxdiff_digest_hkl        
;
010333be402972f06ca8cb310a7f79ccd41301
;
_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                9441
_reflns_number_total             10246
_reflns_odcompleteness_completeness 99.53
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         0.841
_refine_diff_density_min         -2.723
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.037
_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)+(0.0661P)²+4.0646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1034
_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), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48)
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), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.65726(2) 0.63122(2) 0.34978(2) 0.01568(7) Uani 1 1 d . . . . .
S1 S 0.67990(4) 0.47445(8) 0.39998(3) 0.02090(19) Uani 1 1 d . . . . .
S2 S 0.77297(5) 0.54513(9) 0.36203(3) 0.0278(2) Uani 1 1 d . . . . .
Si1 Si 0.68366(5) 0.51070(10) 0.25450(3) 0.0257(2) Uani 1 1 d . . . . .
Si2 Si 0.50973(6) 0.41396(10) 0.34291(3) 0.0281(3) Uani 1 1 d . . . . .
Si3 Si 0.56941(6) 0.92859(9) 0.30827(3) 0.0245(2) Uani 1 1 d . . . . .
Si4 Si 0.80066(6) 0.80566(11) 0.41377(3) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.58685(16) 0.6785(3) 0.39143(9) 0.0202(7) Uani 1 1 d . . . . .
N2 N 0.47460(19) 0.7753(3) 0.45979(10) 0.0328(9) Uani 1 1 d . . . . .
C1 C 0.62813(19) 0.5341(3) 0.28388(11) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.61194(19) 0.4606(3) 0.30808(10) 0.0200(8) Uani 1 1 d . . . . .
H2 H 0.6341 0.3969 0.3158 0.024 Uiso 1 1 calc R . . . .
C3 C 0.55812(19) 0.4955(3) 0.31916(11) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.54063(18) 0.5927(3) 0.30107(11) 0.0207(8) Uani 1 1 d . . . . .
H4 H 0.5059 0.6353 0.3029 0.025 Uiso 1 1 calc R . . . .
C5 C 0.58280(19) 0.6161(3) 0.27994(11) 0.0189(8) Uani 1 1 d . . . . .
H5 H 0.5812 0.6771 0.2653 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6401(2) 0.5488(6) 0.20734(13) 0.0498(15) Uani 1 1 d . . . . .
H6A H 0.6050 0.4997 0.1982 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.6690 0.5464 0.1916 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.6233 0.6204 0.2075 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.7035(3) 0.3692(4) 0.25737(19) 0.0463(15) Uani 1 1 d . . . . .
H7A H 0.7257 0.3513 0.2824 0.070 Uiso 1 1 calc GR . . . .
H7B H 0.7309 0.3535 0.2414 0.070 Uiso 1 1 calc GR . . . .
H7C H 0.6646 0.3277 0.2498 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.7581(2) 0.5889(4) 0.26590(14) 0.0354(11) Uani 1 1 d . . . . .
H8A H 0.7478 0.6640 0.2631 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.7841 0.5692 0.2496 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.7814 0.5746 0.2910 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.5324(4) 0.2732(4) 0.33884(18) 0.0589(18) Uani 1 1 d . . . . .
H9A H 0.5301 0.2572 0.3134 0.088 Uiso 1 1 calc GR . . . .
H9B H 0.5032 0.2272 0.3473 0.088 Uiso 1 1 calc GR . . . .
H9C H 0.5756 0.2615 0.3536 0.088 Uiso 1 1 calc GR . . . .
C10 C 0.4257(3) 0.4324(7) 0.31779(17) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.4132 0.5056 0.3202 0.108 Uiso 1 1 calc GR . . . .
H10B H 0.3989 0.3853 0.3278 0.108 Uiso 1 1 calc GR . . . .
H10C H 0.4205 0.4160 0.2921 0.108 Uiso 1 1 calc GR . . . .
C11 C 0.5157(2) 0.4427(3) 0.39163(12) 0.0271(9) Uani 1 1 d . . . . .
H11A H 0.5601 0.4384 0.4055 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.4907 0.3911 0.4010 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.4995 0.5136 0.3939 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.6393(2) 0.8433(3) 0.32896(11) 0.0205(8) Uani 1 1 d . . . . .
C13 C 0.6729(2) 0.8439(3) 0.36640(11) 0.0217(8) Uani 1 1 d . . . . .
H13 H 0.6560 0.8683 0.3855 0.026 Uiso 1 1 calc R . . . .
C14 C 0.73439(19) 0.8033(3) 0.37115(11) 0.0225(8) Uani 1 1 d . . . . .
C15 C 0.74050(19) 0.7768(3) 0.33574(11) 0.0225(8) Uani 1 1 d . . . . .
H15 H 0.7770 0.7475 0.3304 0.027 Uiso 1 1 calc R . . . .
C16 C 0.68308(19) 0.8015(3) 0.31015(11) 0.0208(8) Uani 1 1 d . . . . .
H16 H 0.6747 0.7920 0.2847 0.025 Uiso 1 1 calc R . . . .
C17 C 0.7829(2) 0.7269(5) 0.45106(14) 0.0436(13) Uani 1 1 d . . . . .
H17A H 0.7450 0.7551 0.4569 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.8188 0.7307 0.4726 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.7755 0.6533 0.4434 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.8757(2) 0.7636(5) 0.40321(15) 0.0462(13) Uani 1 1 d . . . . .
H18A H 0.8713 0.6909 0.3943 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.9106 0.7679 0.4252 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.8844 0.8100 0.3846 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.8091(3) 0.9453(5) 0.42956(15) 0.0507(15) Uani 1 1 d . . . . .
H19A H 0.8223 0.9889 0.4117 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.8410 0.9495 0.4528 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.7684 0.9707 0.4325 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.5995(3) 1.0379(4) 0.28430(13) 0.0363(11) Uani 1 1 d . . . . .
H20A H 0.6324 1.0770 0.3017 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.5645 1.0855 0.2733 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.6172 1.0084 0.2654 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.5391(3) 0.9853(4) 0.34580(14) 0.0357(11) Uani 1 1 d . . . . .
H21A H 0.5263 0.9281 0.3596 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.5026 1.0307 0.3356 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.5726 1.0268 0.3619 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.5026(3) 0.8626(4) 0.27501(16) 0.0396(13) Uani 1 1 d . . . . .
H22A H 0.5189 0.8261 0.2567 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.4715 0.9155 0.2632 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.4825 0.8115 0.2877 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.7579(2) 0.4425(3) 0.39292(12) 0.0245(9) Uani 1 1 d . . . . .
C24 C 0.7591(2) 0.3311(4) 0.37649(11) 0.0260(9) Uani 1 1 d . . . . .
C25 C 0.7224(3) 0.2524(4) 0.38423(19) 0.0525(15) Uani 1 1 d . . . . .
H25 H 0.6947 0.2667 0.3991 0.063 Uiso 1 1 calc R . . . .
C26 C 0.7249(4) 0.1512(5) 0.3707(2) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.6982 0.0978 0.3759 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7652(4) 0.1280(4) 0.34988(19) 0.0524(17) Uani 1 1 d . . . . .
H27 H 0.7668 0.0590 0.3406 0.063 Uiso 1 1 calc R . . . .
C28 C 0.8032(3) 0.2055(5) 0.34279(14) 0.0471(14) Uani 1 1 d . . . . .
H28 H 0.8323 0.1901 0.3289 0.057 Uiso 1 1 calc R . . . .
C29 C 0.7997(3) 0.3074(4) 0.35570(13) 0.0393(12) Uani 1 1 d . . . . .
H29 H 0.8259 0.3610 0.3500 0.047 Uiso 1 1 calc R . . . .
C30 C 0.8096(2) 0.4462(3) 0.42878(12) 0.0239(8) Uani 1 1 d . . . . .
C31 C 0.7960(2) 0.4257(6) 0.46142(15) 0.0604(19) Uani 1 1 d . . . . .
H31 H 0.7538 0.4089 0.4617 0.072 Uiso 1 1 calc R . . . .
C32 C 0.8429(3) 0.4292(7) 0.49401(16) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.8321 0.4155 0.5161 0.084 Uiso 1 1 calc R . . . .
C33 C 0.9042(2) 0.4520(4) 0.49463(13) 0.0378(11) Uani 1 1 d . . . . .
H33 H 0.9361 0.4546 0.5168 0.045 Uiso 1 1 calc R . . . .
C34 C 0.9181(2) 0.4711(4) 0.46238(14) 0.0382(11) Uani 1 1 d . . . . .
H34 H 0.9605 0.4868 0.4622 0.046 Uiso 1 1 calc R . . . .
C35 C 0.8716(2) 0.4681(4) 0.42968(13) 0.0313(10) Uani 1 1 d . . . . .
H35 H 0.8828 0.4813 0.4077 0.038 Uiso 1 1 calc R . . . .
C36 C 0.6064(2) 0.6703(3) 0.42838(12) 0.0246(8) Uani 1 1 d . . . . .
H36 H 0.6472 0.6418 0.4388 0.030 Uiso 1 1 calc R . . . .
C37 C 0.5714(2) 0.7003(3) 0.45101(11) 0.0244(8) Uani 1 1 d . . . . .
H37 H 0.5885 0.6925 0.4764 0.029 Uiso 1 1 calc R . . . .
C38 C 0.5100(2) 0.7427(3) 0.43800(11) 0.0230(8) Uani 1 1 d . . . . .
C39 C 0.48896(19) 0.7498(3) 0.39981(12) 0.0247(9) Uani 1 1 d . . . . .
H39 H 0.4477 0.7755 0.3887 0.030 Uiso 1 1 calc R . . . .
C40 C 0.5282(2) 0.7194(3) 0.37862(11) 0.0242(8) Uani 1 1 d . . . . .
H40 H 0.5129 0.7279 0.3531 0.029 Uiso 1 1 calc R . . . .
C41 C 0.4998(3) 0.7734(5) 0.49883(15) 0.0500(14) Uani 1 1 d . . . . .
H41A H 0.5132 0.7016 0.5067 0.075 Uiso 1 1 calc GR . . . .
H41B H 0.4670 0.7961 0.5104 0.075 Uiso 1 1 calc GR . . . .
H41C H 0.5361 0.8210 0.5058 0.075 Uiso 1 1 calc GR . . . .
C42 C 0.4109(2) 0.8154(5) 0.44528(15) 0.0429(13) Uani 1 1 d . . . . .
H42A H 0.4127 0.8824 0.4329 0.064 Uiso 1 1 calc GR . . . .
H42B H 0.3908 0.8263 0.4651 0.064 Uiso 1 1 calc GR . . . .
H42C H 0.3862 0.7645 0.4280 0.064 Uiso 1 1 calc GR . . . .
C43 C 0.3899(3) 0.8084(5) 0.56034(18) 0.0579(16) Uani 1 1 d . . . . .
H43 H 0.3882 0.7376 0.5680 0.070 Uiso 1 1 calc R . . . .
C44 C 0.4444(4) 0.8658(5) 0.57140(19) 0.063(2) Uani 1 1 d . . . . .
H44 H 0.4811 0.8351 0.5870 0.075 Uiso 1 1 calc R . . . .
C45 C 0.4459(5) 0.9672(7) 0.5600(2) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.4837 1.0070 0.5678 0.103 Uiso 1 1 calc R . . . .
C46 C 0.3948(7) 1.0115(7) 0.5381(3) 0.100(4) Uani 1 1 d . . . . .
H46 H 0.3968 1.0822 0.5304 0.120 Uiso 1 1 calc R . . . .
C47 C 0.3398(5) 0.9561(10) 0.5266(3) 0.112(4) Uani 1 1 d . . . . .
H47 H 0.3035 0.9876 0.5109 0.134 Uiso 1 1 calc R . . . .
C48 C 0.3380(4) 0.8550(8) 0.5380(3) 0.094(3) Uani 1 1 d . . . . .
H48 H 0.2998 0.8160 0.5303 0.113 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 2.7201(9) . ?
U1 S2 2.6849(10) . ?
U1 N1 2.557(3) . ?
U1 C1 2.727(4) . ?
U1 C2 2.720(4) . ?
U1 C3 2.780(4) . ?
U1 C4 2.784(4) . ?
U1 C5 2.749(4) . ?
U1 C13 2.776(4) . ?
U1 C14 2.753(4) . ?
U1 C15 2.744(4) . ?
U1 C16 2.781(4) . ?
S1 C23 1.840(4) . ?
S2 C23 1.845(4) . ?
Si1 C1 1.879(4) . ?
Si1 C6 1.871(5) . ?
Si1 C7 1.846(5) . ?
Si1 C8 1.859(5) . ?
Si2 C3 1.875(4) . ?
Si2 C9 1.872(6) . ?
Si2 C10 1.855(6) . ?
Si2 C11 1.868(4) . ?
Si3 C12 1.872(4) . ?
Si3 C20 1.874(5) . ?
Si3 C21 1.873(5) . ?
Si3 C22 1.868(5) . ?
Si4 C14 1.879(4) . ?
Si4 C17 1.863(5) . ?
Si4 C18 1.866(6) . ?
Si4 C19 1.867(6) . ?
N1 C36 1.369(5) . ?
N1 C40 1.353(5) . ?
N2 C38 1.341(5) . ?
N2 C41 1.451(7) . ?
N2 C42 1.452(7) . ?
C1 C2 1.422(6) . ?
C1 C5 1.419(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(6) . ?
C3 C4 1.419(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.429(6) . ?
C12 C16 1.440(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(6) . ?
C14 C15 1.434(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.550(6) . ?
C23 C30 1.535(6) . ?
C24 C25 1.362(7) . ?
C24 C29 1.371(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.359(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(7) . ?
C30 C35 1.375(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.350(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.413(6) . ?
C38 C39 1.415(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.368(11) . ?
C43 C48 1.367(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.362(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.335(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(12) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 U1 C1 106.05(9) . . ?
S1 U1 C2 78.58(9) . . ?
S1 U1 C3 79.78(9) . . ?
S1 U1 C4 108.11(9) . . ?
S1 U1 C5 125.96(9) . . ?
S1 U1 C13 124.20(9) . . ?
S1 U1 C14 112.74(8) . . ?
S1 U1 C15 128.50(9) . . ?
S1 U1 C16 158.11(9) . . ?
S2 U1 S1 65.66(3) . . ?
S2 U1 C1 87.75(9) . . ?
S2 U1 C2 87.79(9) . . ?
S2 U1 C3 114.72(9) . . ?
S2 U1 C4 134.76(9) . . ?
S2 U1 C5 115.80(9) . . ?
S2 U1 C13 107.58(9) . . ?
S2 U1 C14 78.11(9) . . ?
S2 U1 C15 70.43(9) . . ?
S2 U1 C16 95.52(9) . . ?
N1 U1 S1 76.22(7) . . ?
N1 U1 S2 132.85(7) . . ?
N1 U1 C1 130.30(11) . . ?
N1 U1 C2 111.40(11) . . ?
N1 U1 C3 82.96(11) . . ?
N1 U1 C4 82.06(11) . . ?
N1 U1 C5 108.65(11) . . ?
N1 U1 C13 71.77(12) . . ?
N1 U1 C14 92.91(11) . . ?
N1 U1 C15 120.06(11) . . ?
N1 U1 C16 113.37(11) . . ?
C1 U1 C3 50.27(12) . . ?
C1 U1 C4 49.38(12) . . ?
C1 U1 C5 30.02(12) . . ?
C1 U1 C13 129.56(12) . . ?
C1 U1 C14 127.70(12) . . ?
C1 U1 C15 97.59(12) . . ?
C1 U1 C16 83.14(12) . . ?
C2 U1 C1 30.27(12) . . ?
C2 U1 C3 29.93(12) . . ?
C2 U1 C4 48.46(12) . . ?
C2 U1 C5 48.81(12) . . ?
C2 U1 C13 156.05(12) . . ?
C2 U1 C14 155.32(12) . . ?
C2 U1 C15 125.58(12) . . ?
C2 U1 C16 113.28(12) . . ?
C3 U1 C4 29.54(12) . . ?
C3 U1 C16 119.96(12) . . ?
C5 U1 C3 49.22(12) . . ?
C5 U1 C4 29.43(12) . . ?
C5 U1 C13 107.27(12) . . ?
C5 U1 C14 120.45(12) . . ?
C5 U1 C16 71.25(12) . . ?
C13 U1 C3 137.39(12) . . ?
C13 U1 C4 111.15(12) . . ?
C13 U1 C16 48.51(12) . . ?
C14 U1 C3 165.59(12) . . ?
C14 U1 C4 136.28(12) . . ?
C14 U1 C13 29.52(12) . . ?
C14 U1 C16 49.35(12) . . ?
C15 U1 C3 145.12(12) . . ?
C15 U1 C4 121.81(12) . . ?
C15 U1 C5 96.51(12) . . ?
C15 U1 C13 48.74(13) . . ?
C15 U1 C14 30.24(12) . . ?
C15 U1 C16 29.62(12) . . ?
C16 U1 C4 93.02(12) . . ?
C23 S1 U1 93.69(13) . . ?
C23 S2 U1 94.72(13) . . ?
C6 Si1 C1 106.7(2) . . ?
C7 Si1 C1 107.3(2) . . ?
C7 Si1 C6 111.3(3) . . ?
C7 Si1 C8 109.1(3) . . ?
C8 Si1 C1 116.0(2) . . ?
C8 Si1 C6 106.5(3) . . ?
C9 Si2 C3 107.0(2) . . ?
C10 Si2 C3 106.7(2) . . ?
C10 Si2 C9 109.0(4) . . ?
C10 Si2 C11 107.2(3) . . ?
C11 Si2 C3 118.15(19) . . ?
C11 Si2 C9 108.5(2) . . ?
C12 Si3 C20 106.5(2) . . ?
C12 Si3 C21 108.1(2) . . ?
C21 Si3 C20 109.1(2) . . ?
C22 Si3 C12 115.9(2) . . ?
C22 Si3 C20 108.2(3) . . ?
C22 Si3 C21 108.9(3) . . ?
C17 Si4 C14 112.8(2) . . ?
C17 Si4 C18 112.4(3) . . ?
C17 Si4 C19 106.6(3) . . ?
C18 Si4 C14 109.4(2) . . ?
C18 Si4 C19 108.8(3) . . ?
C19 Si4 C14 106.5(2) . . ?
C36 N1 U1 123.1(3) . . ?
C40 N1 U1 122.2(3) . . ?
C40 N1 C36 114.5(3) . . ?
C38 N2 C41 120.5(4) . . ?
C38 N2 C42 121.5(4) . . ?
C41 N2 C42 118.0(4) . . ?
Si1 C1 U1 126.21(18) . . ?
C2 C1 U1 74.6(2) . . ?
C2 C1 Si1 126.4(3) . . ?
C5 C1 U1 75.8(2) . . ?
C5 C1 Si1 126.5(3) . . ?
C5 C1 C2 105.4(4) . . ?
U1 C2 H2 114.7 . . ?
C1 C2 U1 75.1(2) . . ?
C1 C2 H2 124.6 . . ?
C3 C2 U1 77.4(2) . . ?
C3 C2 C1 110.7(4) . . ?
C3 C2 H2 124.6 . . ?
Si2 C3 U1 127.99(19) . . ?
C2 C3 U1 72.7(2) . . ?
C2 C3 Si2 125.9(3) . . ?
C4 C3 U1 75.4(2) . . ?
C4 C3 Si2 127.0(3) . . ?
C4 C3 C2 105.4(3) . . ?
U1 C4 H4 117.5 . . ?
C3 C4 U1 75.1(2) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 U1 73.9(2) . . ?
C5 C4 C3 109.2(4) . . ?
C5 C4 H4 125.4 . . ?
U1 C5 H5 115.8 . . ?
C1 C5 U1 74.1(2) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 U1 76.7(2) . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 H5 125.4 . . ?
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 135.5(2) . . ?
C13 C12 U1 73.9(2) . . ?
C13 C12 Si3 124.9(3) . . ?
C13 C12 C16 105.4(4) . . ?
C16 C12 U1 74.0(2) . . ?
C16 C12 Si3 125.4(3) . . ?
U1 C13 H13 116.3 . . ?
C12 C13 U1 76.4(2) . . ?
C12 C13 H13 124.6 . . ?
C14 C13 U1 74.3(2) . . ?
C14 C13 C12 110.7(4) . . ?
C14 C13 H13 124.6 . . ?
Si4 C14 U1 123.07(18) . . ?
C13 C14 U1 76.1(2) . . ?
C13 C14 Si4 127.1(3) . . ?
C13 C14 C15 106.5(3) . . ?
C15 C14 U1 74.5(2) . . ?
C15 C14 Si4 125.6(3) . . ?
U1 C15 H15 114.6 . . ?
C14 C15 U1 75.2(2) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 U1 76.6(2) . . ?
C16 C15 C14 108.5(4) . . ?
C16 C15 H15 125.8 . . ?
U1 C16 H16 116.6 . . ?
C12 C16 U1 76.1(2) . . ?
C12 C16 H16 125.5 . . ?
C15 C16 U1 73.7(2) . . ?
C15 C16 C12 108.9(4) . . ?
C15 C16 H16 125.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 S2 105.3(2) . . ?
C24 C23 S1 112.0(3) . . ?
C24 C23 S2 111.2(3) . . ?
C30 C23 S1 111.1(3) . . ?
C30 C23 S2 109.7(3) . . ?
C30 C23 C24 107.7(3) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 C29 118.1(5) . . ?
C29 C24 C23 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 C26 118.7(5) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.8(5) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C23 121.3(4) . . ?
C35 C30 C23 121.5(4) . . ?
C35 C30 C31 117.2(4) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(5) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.5(5) . . ?
C35 C34 H34 119.2 . . ?
C30 C35 C34 120.9(4) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N1 C36 H36 117.9 . . ?
C37 C36 N1 124.2(4) . . ?
C37 C36 H36 117.9 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(4) . . ?
C38 C37 H37 119.1 . . ?
N2 C38 C37 123.3(4) . . ?
N2 C38 C39 122.4(4) . . ?
C37 C38 C39 114.4(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
N1 C40 C39 124.8(4) . . ?
N1 C40 H40 117.6 . . ?
C39 C40 H40 117.6 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43 120.7 . . ?
C48 C43 H43 120.7 . . ?
C48 C43 C44 118.6(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(8) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(9) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(8) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(9) . . ?
C48 C47 H47 120.7 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.4(9) . . ?
C47 C48 H48 119.3 . . ?

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 S2 6.9(2) . . . . ?
U1 S1 C23 C24 -114.1(3) . . . . ?
U1 S1 C23 C30 125.5(3) . . . . ?
U1 S2 C23 S1 -7.0(2) . . . . ?
U1 S2 C23 C24 114.5(3) . . . . ?
U1 S2 C23 C30 -126.6(3) . . . . ?
U1 N1 C36 C37 176.2(3) . . . . ?
U1 N1 C40 C39 -177.7(3) . . . . ?
U1 C1 C2 C3 70.0(3) . . . . ?
U1 C1 C5 C4 -69.3(3) . . . . ?
U1 C2 C3 Si2 -124.8(3) . . . . ?
U1 C2 C3 C4 68.9(3) . . . . ?
U1 C3 C4 C5 66.6(3) . . . . ?
U1 C4 C5 C1 67.6(3) . . . . ?
U1 C12 C13 C14 67.2(3) . . . . ?
U1 C12 C16 C15 -67.1(3) . . . . ?
U1 C13 C14 Si4 -121.2(3) . . . . ?
U1 C13 C14 C15 68.9(3) . . . . ?
U1 C14 C15 C16 70.1(3) . . . . ?
U1 C15 C16 C12 68.6(3) . . . . ?
S1 C23 C24 C25 -31.4(6) . . . . ?
S1 C23 C24 C29 152.7(4) . . . . ?
S1 C23 C30 C31 28.2(6) . . . . ?
S1 C23 C30 C35 -153.0(4) . . . . ?
S2 C23 C24 C25 -148.9(4) . . . . ?
S2 C23 C24 C29 35.2(5) . . . . ?
S2 C23 C30 C31 144.2(5) . . . . ?
S2 C23 C30 C35 -37.0(5) . . . . ?
Si1 C1 C2 U1 123.9(3) . . . . ?
Si1 C1 C2 C3 -166.1(3) . . . . ?
Si1 C1 C5 U1 -124.9(3) . . . . ?
Si1 C1 C5 C4 165.8(3) . . . . ?
Si2 C3 C4 U1 126.9(3) . . . . ?
Si2 C3 C4 C5 -166.5(3) . . . . ?
Si3 C12 C13 U1 134.8(3) . . . . ?
Si3 C12 C13 C14 -158.1(3) . . . . ?
Si3 C12 C16 U1 -135.0(3) . . . . ?
Si3 C12 C16 C15 157.9(3) . . . . ?
Si4 C14 C15 U1 119.9(3) . . . . ?
Si4 C14 C15 C16 -170.0(3) . . . . ?
N1 C36 C37 C38 0.5(7) . . . . ?
N2 C38 C39 C40 177.2(4) . . . . ?
C1 C2 C3 U1 -68.5(3) . . . . ?
C1 C2 C3 Si2 166.7(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C1 C5 U1 69.3(3) . . . . ?
C2 C1 C5 C4 0.0(4) . . . . ?
C2 C3 C4 U1 -67.0(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 U1 -67.4(3) . . . . ?
C3 C4 C5 C1 0.3(5) . . . . ?
C5 C1 C2 U1 -70.2(3) . . . . ?
C5 C1 C2 C3 -0.2(4) . . . . ?
C6 Si1 C1 U1 -134.5(3) . . . . ?
C6 Si1 C1 C2 128.0(4) . . . . ?
C6 Si1 C1 C5 -35.0(4) . . . . ?
C7 Si1 C1 U1 106.2(3) . . . . ?
C7 Si1 C1 C2 8.7(4) . . . . ?
C7 Si1 C1 C5 -154.3(4) . . . . ?
C8 Si1 C1 U1 -16.1(3) . . . . ?
C8 Si1 C1 C2 -113.6(4) . . . . ?
C8 Si1 C1 C5 83.5(4) . . . . ?
C9 Si2 C3 U1 -109.6(3) . . . . ?
C9 Si2 C3 C2 -13.8(4) . . . . ?
C9 Si2 C3 C4 149.6(4) . . . . ?
C10 Si2 C3 U1 133.8(4) . . . . ?
C10 Si2 C3 C2 -130.4(4) . . . . ?
C10 Si2 C3 C4 33.0(5) . . . . ?
C11 Si2 C3 U1 13.1(3) . . . . ?
C11 Si2 C3 C2 108.9(4) . . . . ?
C11 Si2 C3 C4 -87.7(4) . . . . ?
C12 C13 C14 U1 -68.5(3) . . . . ?
C12 C13 C14 Si4 170.3(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C12 C16 U1 67.8(3) . . . . ?
C13 C12 C16 C15 0.7(4) . . . . ?
C13 C14 C15 U1 -70.1(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 U1 -69.1(3) . . . . ?
C14 C15 C16 C12 -0.5(5) . . . . ?
C16 C12 C13 U1 -67.9(3) . . . . ?
C16 C12 C13 C14 -0.7(4) . . . . ?
C17 Si4 C14 U1 -33.5(3) . . . . ?
C17 Si4 C14 C13 64.2(5) . . . . ?
C17 Si4 C14 C15 -127.8(4) . . . . ?
C18 Si4 C14 U1 92.4(3) . . . . ?
C18 Si4 C14 C13 -169.9(4) . . . . ?
C18 Si4 C14 C15 -1.9(4) . . . . ?
C19 Si4 C14 U1 -150.1(3) . . . . ?
C19 Si4 C14 C13 -52.4(5) . . . . ?
C19 Si4 C14 C15 115.6(4) . . . . ?
C20 Si3 C12 U1 -154.4(3) . . . . ?
C20 Si3 C12 C13 102.4(4) . . . . ?
C20 Si3 C12 C16 -50.5(4) . . . . ?
C21 Si3 C12 U1 88.4(3) . . . . ?
C21 Si3 C12 C13 -14.7(4) . . . . ?
C21 Si3 C12 C16 -167.7(4) . . . . ?
C22 Si3 C12 U1 -34.1(4) . . . . ?
C22 Si3 C12 C13 -137.3(4) . . . . ?
C22 Si3 C12 C16 69.8(4) . . . . ?
C23 C24 C25 C26 -177.7(6) . . . . ?
C23 C24 C29 C28 176.2(4) . . . . ?
C23 C30 C31 C32 -179.9(7) . . . . ?
C23 C30 C35 C34 -179.9(4) . . . . ?
C24 C23 C30 C31 -94.7(6) . . . . ?
C24 C23 C30 C35 84.1(5) . . . . ?
C24 C25 C26 C27 1.5(12) . . . . ?
C25 C24 C29 C28 0.2(8) . . . . ?
C25 C26 C27 C28 0.2(11) . . . . ?
C26 C27 C28 C29 -1.6(10) . . . . ?
C27 C28 C29 C24 1.4(8) . . . . ?
C29 C24 C25 C26 -1.6(9) . . . . ?
C30 C23 C24 C25 91.0(5) . . . . ?
C30 C23 C24 C29 -84.9(5) . . . . ?
C30 C31 C32 C33 -0.7(13) . . . . ?
C31 C30 C35 C34 -1.1(8) . . . . ?
C31 C32 C33 C34 -0.1(12) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
C33 C34 C35 C30 0.3(8) . . . . ?
C35 C30 C31 C32 1.3(10) . . . . ?
C36 N1 C40 C39 -1.2(6) . . . . ?
C36 C37 C38 N2 -178.5(4) . . . . ?
C36 C37 C38 C39 0.6(6) . . . . ?
C37 C38 C39 C40 -1.9(6) . . . . ?
C38 C39 C40 N1 2.4(7) . . . . ?
C40 N1 C36 C37 -0.3(6) . . . . ?
C41 N2 C38 C37 3.3(7) . . . . ?
C41 N2 C38 C39 -175.7(5) . . . . ?
C42 N2 C38 C37 -178.0(4) . . . . ?
C42 N2 C38 C39 3.0(7) . . . . ?
C43 C44 C45 C46 -0.2(13) . . . . ?
C44 C43 C48 C47 0.4(15) . . . . ?
C44 C45 C46 C47 0.2(15) . . . . ?
C45 C46 C47 C48 0.1(16) . . . . ?
C46 C47 C48 C43 -0.4(17) . . . . ?
C48 C43 C44 C45 -0.1(12) . . . . ?

_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.758
####################################################################### 
# 
# 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 2307463'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_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         'C43 H61 B2 N O4 Si4 U'
_chemical_formula_sum            'C43 H61 B2 N O4 Si4 U'
_chemical_formula_weight         1027.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1U1
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'
B B 0.0090 0.0039 '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'
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      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                   22.1482(3)
_cell_length_b                   19.9503(2)
_cell_length_c                   32.6228(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.1650(10)
_cell_angle_gamma                90
_cell_volume                     14331.5(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    25554
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4050
_cell_measurement_theta_min      3.9670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6192
_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  0.0872
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            107081
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.582
_diffrn_reflns_theta_min         3.206
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 101.00   0.50    0.05    --   46.91  69.00 166.00   54
  2  ω     97.00 177.00   0.50    0.10    --  104.75  45.00  90.00  160
  3  ω    117.00 177.00   0.50    0.10    --  104.75  45.00 120.00  120
  4  ω     92.00 119.00   0.50    0.10    --  104.75  69.00 166.00   54
  5  ω    140.00 165.00   0.50    0.10    --  104.75  69.00 166.00   50
  6  ω    106.00 148.00   0.50    0.10    --  104.75  45.00  60.00   84
  7  ω    -23.00  53.00   0.50    0.05    --   46.91 -69.00  33.00  152
  8  ω     44.00  70.00   0.50    0.10    --  104.75 -61.00-120.00   52
  9  ω     37.00  64.00   0.50    0.10    --  104.75 -61.00 -30.00   54
 10  ω     32.00  87.00   0.50    0.10    --  104.75 -69.00  33.00  110
 11  ω     32.00  69.00   0.50    0.10    --  104.75 -61.00  90.00   74
 12  ω     76.00 115.00   0.50    0.10    --  104.75 125.00-150.00   78
 13  ω    148.00 175.00   0.50    0.10    --  104.75 125.00-150.00   54
 14  ω    109.00 172.00   0.50    0.10    --  104.75 125.00  90.00  126
 15  ω    -65.00  26.00   0.50    0.05    --  -46.91  69.00 166.00  182
 16  ω    -77.00 -37.00   0.50    0.10    -- -102.00  69.00 166.00   80
 17  ω    -68.00 -40.00   0.50    0.10    -- -102.00  61.00  30.00   56
 18  ω    -68.00 -36.00   0.50    0.10    -- -102.00  61.00   0.00   64
 19  ω    -63.00 -31.00   0.50    0.10    -- -102.00  61.00 -30.00   64
 20  ω    -24.00  28.00   0.50    0.05    --  -46.91  19.00 -90.00  104
 21  ω    -69.00 -33.00   0.50    0.10    -- -102.00  61.00 -60.00   72
 22  ω   -138.00 -99.00   0.50    0.10    -- -102.00 -15.00 -90.00   78
 23  ω   -171.00 -87.00   0.50    0.10    -- -102.00 -69.00  33.00  168
 24  ω   -107.00 -72.00   0.50    0.05    --  -46.91 -69.00  33.00   70
 25  ω   -119.00 -71.00   0.50    0.05    --  -46.91-125.00-180.00   96
;
_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      -0.0633044000
_diffrn_orient_matrix_UB_12      0.0107117000
_diffrn_orient_matrix_UB_13      0.0143993000
_diffrn_orient_matrix_UB_21      0.0111127000
_diffrn_orient_matrix_UB_22      -0.0592547000
_diffrn_orient_matrix_UB_23      0.0301523000
_diffrn_orient_matrix_UB_31      0.0275829000
_diffrn_orient_matrix_UB_32      0.0483527000
_diffrn_orient_matrix_UB_33      0.0337686000
_diffrn_oxdiff_digest_frames     
;
01dbc3652b1ab7bc785e6163cad6aae2fd0225689b0
;
_diffrn_oxdiff_digest_hkl        
;
0183ca2fc33e3971d262066c530a355e8120ba
;
_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                16956
_reflns_number_total             28921
_reflns_odcompleteness_completeness 99.82
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         2.959
_refine_diff_density_min         -3.281
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         28921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.047
_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)+(0.0848P)²+31.5928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1994
_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), C24(H24), C25(H25),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C39(H39),
  C45(H45), C47(H47), C48(H48), C56(H56), C58(H58), C59(H59), C67(H67),
 C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80),
  C82(H82), C88(H88), C90(H90), C91(H91), C99(H99), C101(H101), C102(H102),
 C110(H110), C111(H111), C112(H112), C113(H113), C116(H116), C117(H117),
 C118(H118), C119(H119), C123(H123), C125(H125)
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), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C103(H10D,H10E,H10F),
 C104(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,
 H10Q,H10R), C108(H10S,H10T,H10U), C127(H12A,H12B,H12C), C128(H12D,H12E,H12F),
 C129(H12G,H12H,H12I)
;
_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 0.22763(2) 1.00677(2) 0.61529(2) 0.01600(9) Uani 1 1 d . . . . .
Si1 Si 0.09006(11) 1.13328(12) 0.56775(7) 0.0305(5) Uani 1 1 d . . . . .
Si2 Si 0.19811(10) 1.09129(9) 0.73447(6) 0.0225(4) Uani 1 1 d . . . . .
Si3 Si 0.09691(11) 0.86332(10) 0.63863(7) 0.0292(5) Uani 1 1 d . . . . .
Si4 Si 0.35487(11) 0.84527(10) 0.63417(8) 0.0313(5) Uani 1 1 d . . . . .
O1 O 0.1652(3) 0.9900(3) 0.55972(17) 0.0271(12) Uani 1 1 d . . . . .
O2 O 0.2765(2) 0.9512(2) 0.55825(15) 0.0199(11) Uani 1 1 d . . . . .
O3 O 0.3945(2) 1.0372(2) 0.49339(15) 0.0204(11) Uani 1 1 d . . . . .
O4 O 0.3929(3) 0.9281(2) 0.51498(17) 0.0281(13) Uani 1 1 d . . . . .
N1 N 0.3152(3) 1.0496(3) 0.58755(18) 0.0177(12) Uani 1 1 d . . . . .
C1 C 0.1510(4) 1.1155(3) 0.6099(2) 0.0211(15) Uani 1 1 d . . . . .
C2 C 0.1438(4) 1.0852(3) 0.6488(2) 0.0217(16) Uani 1 1 d . . . . .
H2 H 0.1084 1.0619 0.6550 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1970(4) 1.0946(3) 0.6770(2) 0.0206(16) Uani 1 1 d . . . . .
C4 C 0.2386(4) 1.1300(3) 0.6547(2) 0.0199(15) Uani 1 1 d . . . . .
H4 H 0.2784 1.1434 0.6652 0.024 Uiso 1 1 calc R . . . .
C5 C 0.2108(3) 1.1421(4) 0.6142(2) 0.0213(16) Uani 1 1 d . . . . .
H5 H 0.2294 1.1646 0.5931 0.026 Uiso 1 1 calc R . . . .
C6 C 0.1243(5) 1.1481(4) 0.5189(2) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.1573 1.1808 0.5238 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.0932 1.1656 0.4980 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.1403 1.1059 0.5093 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.0520(6) 1.2118(5) 0.5829(3) 0.056(3) Uani 1 1 d . . . . .
H7A H 0.0350 1.2046 0.6090 0.083 Uiso 1 1 calc GR . . . .
H7B H 0.0192 1.2236 0.5614 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.0817 1.2483 0.5860 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.0324(4) 1.0647(6) 0.5616(3) 0.049(3) Uani 1 1 d . . . . .
H8A H 0.0525 1.0223 0.5561 0.074 Uiso 1 1 calc GR . . . .
H8B H 0.0019 1.0752 0.5384 0.074 Uiso 1 1 calc GR . . . .
H8C H 0.0126 1.0605 0.5869 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.2099(5) 1.1800(4) 0.7518(3) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.2510 1.1942 0.7475 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.2045 1.1833 0.7812 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.1802 1.2089 0.7359 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.1220(4) 1.0611(4) 0.7461(3) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.0908 1.0930 0.7349 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.1215 1.0575 0.7760 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.1139 1.0171 0.7334 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.2586(5) 1.0392(4) 0.7620(3) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.2506 0.9918 0.7556 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.2593 1.0463 0.7917 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.2980 1.0519 0.7532 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.1773(4) 0.8932(3) 0.6468(3) 0.0280(18) Uani 1 1 d . . . . .
C13 C 0.2249(4) 0.8692(4) 0.6250(3) 0.0274(19) Uani 1 1 d . . . . .
H13 H 0.2187 0.8438 0.6003 0.033 Uiso 1 1 calc R . . . .
C14 C 0.2828(4) 0.8875(3) 0.6445(2) 0.0251(17) Uani 1 1 d . . . . .
C15 C 0.2702(4) 0.9244(3) 0.6802(2) 0.0244(17) Uani 1 1 d . . . . .
H15 H 0.2998 0.9436 0.7001 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2066(4) 0.9277(3) 0.6813(2) 0.0277(19) Uani 1 1 d . . . . .
H16 H 0.1866 0.9496 0.7019 0.033 Uiso 1 1 calc R . . . .
C17 C 0.0730(6) 0.8505(6) 0.5837(4) 0.060(3) Uani 1 1 d . . . . .
H17A H 0.0741 0.8933 0.5691 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.0315 0.8326 0.5802 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.1005 0.8186 0.5723 0.090 Uiso 1 1 calc GR . . . .
C18 C 0.0959(5) 0.7839(5) 0.6688(4) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.1273 0.7536 0.6606 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.0560 0.7626 0.6633 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.1040 0.7940 0.6983 0.083 Uiso 1 1 calc GR . . . .
C19 C 0.0446(5) 0.9222(5) 0.6609(3) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.0607 0.9334 0.6892 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.0046 0.9011 0.6610 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.0406 0.9631 0.6442 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.3770(6) 0.7889(5) 0.6773(4) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.3805 0.8143 0.7031 0.103 Uiso 1 1 calc GR . . . .
H20B H 0.4163 0.7683 0.6736 0.103 Uiso 1 1 calc GR . . . .
H20C H 0.3462 0.7538 0.6782 0.103 Uiso 1 1 calc GR . . . .
C21 C 0.3391(7) 0.7961(6) 0.5844(4) 0.070(4) Uani 1 1 d . . . . .
H21A H 0.3106 0.7597 0.5884 0.106 Uiso 1 1 calc GR . . . .
H21B H 0.3772 0.7772 0.5768 0.106 Uiso 1 1 calc GR . . . .
H21C H 0.3215 0.8259 0.5625 0.106 Uiso 1 1 calc GR . . . .
C22 C 0.4212(5) 0.8989(5) 0.6272(4) 0.049(3) Uani 1 1 d . . . . .
H22A H 0.4102 0.9313 0.6050 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.4548 0.8709 0.6199 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.4338 0.9230 0.6529 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.1761(4) 0.9540(3) 0.5266(2) 0.0240(16) Uani 1 1 d . . . . .
C24 C 0.1322(4) 0.9381(4) 0.4951(2) 0.0288(18) Uani 1 1 d . . . . .
H24 H 0.0917 0.9537 0.4956 0.035 Uiso 1 1 calc R . . . .
C25 C 0.1472(4) 0.8991(4) 0.4624(3) 0.0320(19) Uani 1 1 d . . . . .
H25 H 0.1167 0.8873 0.4409 0.038 Uiso 1 1 calc R . . . .
C26 C 0.2062(5) 0.8772(4) 0.4610(2) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.2158 0.8505 0.4385 0.043 Uiso 1 1 calc R . . . .
C27 C 0.2511(4) 0.8935(4) 0.4917(2) 0.0282(18) Uani 1 1 d . . . . .
H27 H 0.2917 0.8788 0.4906 0.034 Uiso 1 1 calc R . . . .
C28 C 0.2360(4) 0.9322(4) 0.5246(2) 0.0245(17) Uani 1 1 d . . . . .
C29 C 0.4295(4) 0.9982(3) 0.4700(2) 0.0219(16) Uani 1 1 d . . . . .
C30 C 0.4626(4) 1.0177(4) 0.4387(3) 0.0284(17) Uani 1 1 d . . . . .
H30 H 0.4639 1.0632 0.4302 0.034 Uiso 1 1 calc R . . . .
C31 C 0.4940(4) 0.9678(4) 0.4199(3) 0.0323(19) Uani 1 1 d . . . . .
H31 H 0.5166 0.9795 0.3978 0.039 Uiso 1 1 calc R . . . .
C32 C 0.4932(4) 0.9018(4) 0.4328(3) 0.0329(19) Uani 1 1 d . . . . .
H32 H 0.5152 0.8690 0.4193 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4600(4) 0.8824(4) 0.4658(3) 0.0286(18) Uani 1 1 d . . . . .
H33 H 0.4595 0.8375 0.4754 0.034 Uiso 1 1 calc R . . . .
C34 C 0.4284(4) 0.9333(3) 0.4830(2) 0.0240(16) Uani 1 1 d . . . . .
C35 C 0.3490(3) 1.1098(3) 0.5956(2) 0.0194(15) Uani 1 1 d . . . . .
C36 C 0.3842(3) 1.1193(4) 0.6333(2) 0.0203(15) Uani 1 1 d . . . . .
C37 C 0.4144(4) 1.1812(4) 0.6411(3) 0.0309(19) Uani 1 1 d . . . . .
H37 H 0.4389 1.1866 0.6667 0.037 Uiso 1 1 calc R . . . .
C38 C 0.4102(4) 1.2331(4) 0.6142(3) 0.0317(19) Uani 1 1 d . . . . .
C39 C 0.3747(4) 1.2226(3) 0.5764(3) 0.0300(19) Uani 1 1 d . . . . .
H39 H 0.3712 1.2580 0.5568 0.036 Uiso 1 1 calc R . . . .
C40 C 0.3446(4) 1.1633(4) 0.5663(2) 0.0249(16) Uani 1 1 d . . . . .
C41 C 0.3913(4) 1.0658(4) 0.6656(3) 0.0313(18) Uani 1 1 d . . . . .
H41A H 0.3512 1.0502 0.6714 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.4133 1.0839 0.6909 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.4142 1.0281 0.6557 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.4407(5) 1.2993(5) 0.6234(3) 0.050(3) Uani 1 1 d . . . . .
H42A H 0.4341 1.3135 0.6514 0.075 Uiso 1 1 calc GR . . . .
H42B H 0.4234 1.3328 0.6035 0.075 Uiso 1 1 calc GR . . . .
H42C H 0.4843 1.2949 0.6214 0.075 Uiso 1 1 calc GR . . . .
C43 C 0.3066(4) 1.1575(4) 0.5255(2) 0.0279(17) Uani 1 1 d . . . . .
H43A H 0.3262 1.1266 0.5077 0.042 Uiso 1 1 calc GR . . . .
H43B H 0.3024 1.2017 0.5125 0.042 Uiso 1 1 calc GR . . . .
H43C H 0.2663 1.1403 0.5298 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.3218(4) 1.0055(4) 0.5560(3) 0.0195(17) Uani 1 1 d . . . . .
B2 B 0.3714(4) 0.9928(4) 0.5199(3) 0.0199(17) Uani 1 1 d . . . . .
U2 U 0.22770(2) 0.49316(2) 0.78351(2) 0.01665(9) Uani 1 1 d . . . . .
Si5 Si 0.35553(11) 0.65311(10) 0.81034(8) 0.0313(5) Uani 1 1 d . . . . .
Si6 Si 0.09709(11) 0.63545(10) 0.80861(7) 0.0296(5) Uani 1 1 d . . . . .
Si7 Si 0.19702(11) 0.40106(10) 0.90015(6) 0.0244(5) Uani 1 1 d . . . . .
Si8 Si 0.08742(11) 0.37358(12) 0.73225(7) 0.0324(5) Uani 1 1 d . . . . .
O5 O 0.1682(3) 0.5128(2) 0.72725(17) 0.0262(12) Uani 1 1 d . . . . .
O6 O 0.2806(3) 0.5527(2) 0.72922(17) 0.0239(12) Uani 1 1 d . . . . .
O7 O 0.3973(3) 0.4636(2) 0.66426(17) 0.0259(12) Uani 1 1 d . . . . .
O8 O 0.3951(3) 0.5731(2) 0.68463(18) 0.0312(13) Uani 1 1 d . . . . .
N2 N 0.3154(3) 0.4511(3) 0.75608(19) 0.0220(14) Uani 1 1 d . . . . .
C44 C 0.2834(4) 0.6098(3) 0.8172(3) 0.0274(18) Uani 1 1 d . . . . .
C45 C 0.2257(4) 0.6302(4) 0.7968(3) 0.031(2) Uani 1 1 d . . . . .
H45 H 0.2205 0.6577 0.7729 0.037 Uiso 1 1 calc R . . . .
C46 C 0.1774(4) 0.6039(3) 0.8171(2) 0.0265(18) Uani 1 1 d . . . . .
C47 C 0.2048(4) 0.5670(3) 0.8515(2) 0.0242(17) Uani 1 1 d . . . . .
H47 H 0.1838 0.5440 0.8711 0.029 Uiso 1 1 calc R . . . .
C48 C 0.2687(4) 0.5704(3) 0.8514(2) 0.0280(18) Uani 1 1 d . . . . .
H48 H 0.2975 0.5497 0.8712 0.034 Uiso 1 1 calc R . . . .
C49 C 0.3766(6) 0.7040(6) 0.8581(4) 0.064(3) Uani 1 1 d . . . . .
H49A H 0.3419 0.7315 0.8639 0.097 Uiso 1 1 calc GR . . . .
H49B H 0.4111 0.7332 0.8538 0.097 Uiso 1 1 calc GR . . . .
H49C H 0.3880 0.6740 0.8814 0.097 Uiso 1 1 calc GR . . . .
C50 C 0.4213(5) 0.5980(6) 0.8032(5) 0.072(4) Uani 1 1 d . . . . .
H50A H 0.4299 0.5691 0.8274 0.108 Uiso 1 1 calc GR . . . .
H50B H 0.4570 0.6257 0.7998 0.108 Uiso 1 1 calc GR . . . .
H50C H 0.4117 0.5702 0.7786 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.3431(6) 0.7081(6) 0.7653(4) 0.066(4) Uani 1 1 d . . . . .
H51A H 0.3276 0.6816 0.7411 0.100 Uiso 1 1 calc GR . . . .
H51B H 0.3816 0.7292 0.7603 0.100 Uiso 1 1 calc GR . . . .
H51C H 0.3135 0.7427 0.7704 0.100 Uiso 1 1 calc GR . . . .
C52 C 0.0765(6) 0.6525(5) 0.7529(3) 0.053(3) Uani 1 1 d . . . . .
H52A H 0.1009 0.6899 0.7444 0.079 Uiso 1 1 calc GR . . . .
H52B H 0.0333 0.6641 0.7481 0.079 Uiso 1 1 calc GR . . . .
H52C H 0.0843 0.6125 0.7369 0.079 Uiso 1 1 calc GR . . . .
C53 C 0.0955(5) 0.7135(4) 0.8406(4) 0.050(3) Uani 1 1 d . . . . .
H53A H 0.1082 0.7027 0.8696 0.075 Uiso 1 1 calc GR . . . .
H53B H 0.0543 0.7318 0.8380 0.075 Uiso 1 1 calc GR . . . .
H53C H 0.1234 0.7467 0.8310 0.075 Uiso 1 1 calc GR . . . .
C54 C 0.0425(4) 0.5750(4) 0.8272(3) 0.040(2) Uani 1 1 d . . . . .
H54A H 0.0385 0.5361 0.8087 0.060 Uiso 1 1 calc GR . . . .
H54B H 0.0029 0.5966 0.8275 0.060 Uiso 1 1 calc GR . . . .
H54C H 0.0574 0.5602 0.8551 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.1962(4) 0.4017(3) 0.8428(2) 0.0202(16) Uani 1 1 d . . . . .
C56 C 0.1420(4) 0.4145(3) 0.8152(2) 0.0196(15) Uani 1 1 d . . . . .
H56 H 0.1072 0.4379 0.8222 0.023 Uiso 1 1 calc R . . . .
C57 C 0.1488(3) 0.3863(3) 0.7752(2) 0.0191(15) Uani 1 1 d . . . . .
C58 C 0.2073(4) 0.3580(3) 0.7781(2) 0.0237(16) Uani 1 1 d . . . . .
H58 H 0.2248 0.3366 0.7562 0.028 Uiso 1 1 calc R . . . .
C59 C 0.2363(4) 0.3664(3) 0.8189(2) 0.0244(17) Uani 1 1 d . . . . .
H59 H 0.2759 0.3511 0.8287 0.029 Uiso 1 1 calc R . . . .
C60 C 0.2586(5) 0.4505(4) 0.9291(3) 0.036(2) Uani 1 1 d . . . . .
H60A H 0.2980 0.4353 0.9215 0.054 Uiso 1 1 calc GR . . . .
H60B H 0.2571 0.4443 0.9587 0.054 Uiso 1 1 calc GR . . . .
H60C H 0.2532 0.4981 0.9222 0.054 Uiso 1 1 calc GR . . . .
C61 C 0.1215(4) 0.4305(4) 0.9129(3) 0.0316(19) Uani 1 1 d . . . . .
H61A H 0.1119 0.4737 0.8994 0.047 Uiso 1 1 calc GR . . . .
H61B H 0.1225 0.4358 0.9429 0.047 Uiso 1 1 calc GR . . . .
H61C H 0.0904 0.3975 0.9032 0.047 Uiso 1 1 calc GR . . . .
C62 C 0.2084(5) 0.3119(4) 0.9161(3) 0.037(2) Uani 1 1 d . . . . .
H62A H 0.1813 0.2832 0.8980 0.055 Uiso 1 1 calc GR . . . .
H62B H 0.1993 0.3066 0.9447 0.055 Uiso 1 1 calc GR . . . .
H62C H 0.2507 0.2990 0.9140 0.055 Uiso 1 1 calc GR . . . .
C63 C 0.1229(5) 0.3571(5) 0.6834(3) 0.042(2) Uani 1 1 d . . . . .
H63A H 0.1488 0.3950 0.6776 0.062 Uiso 1 1 calc GR . . . .
H63B H 0.0909 0.3514 0.6605 0.062 Uiso 1 1 calc GR . . . .
H63C H 0.1475 0.3162 0.6866 0.062 Uiso 1 1 calc GR . . . .
C64 C 0.0448(5) 0.2969(5) 0.7453(3) 0.053(3) Uani 1 1 d . . . . .
H64A H 0.0723 0.2583 0.7476 0.080 Uiso 1 1 calc GR . . . .
H64B H 0.0115 0.2885 0.7236 0.080 Uiso 1 1 calc GR . . . .
H64C H 0.0281 0.3037 0.7717 0.080 Uiso 1 1 calc GR . . . .
C65 C 0.0332(4) 0.4453(5) 0.7271(3) 0.048(3) Uani 1 1 d . . . . .
H65A H 0.0099 0.4463 0.7510 0.071 Uiso 1 1 calc GR . . . .
H65B H 0.0054 0.4400 0.7018 0.071 Uiso 1 1 calc GR . . . .
H65C H 0.0558 0.4873 0.7258 0.071 Uiso 1 1 calc GR . . . .
C66 C 0.1815(4) 0.5516(4) 0.6951(2) 0.0249(17) Uani 1 1 d . . . . .
C67 C 0.1379(5) 0.5686(4) 0.6628(3) 0.035(2) Uani 1 1 d . . . . .
H67 H 0.0975 0.5524 0.6620 0.042 Uiso 1 1 calc R . . . .
C68 C 0.1553(5) 0.6104(5) 0.6317(3) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.1260 0.6236 0.6098 0.052 Uiso 1 1 calc R . . . .
C69 C 0.2153(5) 0.6329(5) 0.6325(3) 0.045(3) Uani 1 1 d . . . . .
H69 H 0.2264 0.6602 0.6107 0.054 Uiso 1 1 calc R . . . .
C70 C 0.2589(5) 0.6159(4) 0.6646(3) 0.034(2) Uani 1 1 d . . . . .
H70 H 0.2992 0.6325 0.6657 0.041 Uiso 1 1 calc R . . . .
C71 C 0.2415(4) 0.5735(4) 0.6953(2) 0.0236(16) Uani 1 1 d . . . . .
C72 C 0.4323(4) 0.5674(4) 0.6531(3) 0.0271(17) Uani 1 1 d . . . . .
C73 C 0.4646(4) 0.6175(4) 0.6354(3) 0.0317(19) Uani 1 1 d . . . . .
H73 H 0.4628 0.6630 0.6438 0.038 Uiso 1 1 calc R . . . .
C74 C 0.4998(4) 0.5971(4) 0.6046(3) 0.036(2) Uani 1 1 d . . . . .
H74 H 0.5234 0.6293 0.5919 0.043 Uiso 1 1 calc R . . . .
C75 C 0.5010(4) 0.5294(4) 0.5920(3) 0.0336(19) Uani 1 1 d . . . . .
H75 H 0.5247 0.5169 0.5707 0.040 Uiso 1 1 calc R . . . .
C76 C 0.4677(4) 0.4809(4) 0.6105(3) 0.0317(18) Uani 1 1 d . . . . .
H76 H 0.4687 0.4352 0.6024 0.038 Uiso 1 1 calc R . . . .
C77 C 0.4331(4) 0.5012(3) 0.6413(3) 0.0261(17) Uani 1 1 d . . . . .
C78 C 0.3478(4) 0.3887(3) 0.7620(2) 0.0204(15) Uani 1 1 d . . . . .
C79 C 0.3412(4) 0.3393(3) 0.7303(2) 0.0211(15) Uani 1 1 d . . . . .
C80 C 0.3691(4) 0.2778(3) 0.7383(3) 0.0289(19) Uani 1 1 d . . . . .
H80 H 0.3641 0.2443 0.7175 0.035 Uiso 1 1 calc R . . . .
C81 C 0.4041(4) 0.2625(4) 0.7754(3) 0.035(2) Uani 1 1 d . . . . .
C82 C 0.4109(4) 0.3119(4) 0.8045(3) 0.036(2) Uani 1 1 d . . . . .
H82 H 0.4357 0.3035 0.8296 0.043 Uiso 1 1 calc R . . . .
C83 C 0.3824(4) 0.3751(4) 0.7988(3) 0.0274(17) Uani 1 1 d . . . . .
C84 C 0.3020(4) 0.3490(4) 0.6905(2) 0.0267(17) Uani 1 1 d . . . . .
H84A H 0.2654 0.3738 0.6955 0.040 Uiso 1 1 calc GR . . . .
H84B H 0.2905 0.3052 0.6785 0.040 Uiso 1 1 calc GR . . . .
H84C H 0.3246 0.3743 0.6714 0.040 Uiso 1 1 calc GR . . . .
C85 C 0.4338(6) 0.1954(5) 0.7818(4) 0.056(3) Uani 1 1 d . . . . .
H85A H 0.4117 0.1624 0.7637 0.084 Uiso 1 1 calc GR . . . .
H85B H 0.4334 0.1817 0.8106 0.084 Uiso 1 1 calc GR . . . .
H85C H 0.4759 0.1982 0.7752 0.084 Uiso 1 1 calc GR . . . .
C86 C 0.3913(4) 0.4256(5) 0.8333(3) 0.036(2) Uani 1 1 d . . . . .
H86A H 0.4165 0.4626 0.8251 0.053 Uiso 1 1 calc GR . . . .
H86B H 0.4114 0.4041 0.8581 0.053 Uiso 1 1 calc GR . . . .
H86C H 0.3517 0.4430 0.8390 0.053 Uiso 1 1 calc GR . . . .
B3 B 0.3229(4) 0.4967(3) 0.7264(3) 0.0174(16) Uani 1 1 d . . . . .
B4 B 0.3733(5) 0.5080(4) 0.6902(3) 0.030(2) Uani 1 1 d . . . . .
U3 U 0.22554(2) 0.49720(2) 0.44613(2) 0.01677(9) Uani 1 1 d . . . . .
Si9 Si 0.19961(11) 0.40886(10) 0.56523(6) 0.0249(5) Uani 1 1 d . . . . .
Si10 Si 0.08649(11) 0.37200(11) 0.39940(7) 0.0289(5) Uani 1 1 d . . . . .
Si11 Si 0.35286(11) 0.65719(10) 0.47528(7) 0.0274(5) Uani 1 1 d . . . . .
Si12 Si 0.09249(11) 0.63861(10) 0.46971(8) 0.0295(5) Uani 1 1 d . . . . .
O9 O 0.1646(3) 0.5137(3) 0.38914(16) 0.0249(12) Uani 1 1 d . . . . .
O10 O 0.2755(2) 0.5568(2) 0.39037(15) 0.0198(11) Uani 1 1 d . . . . .
O11 O 0.3852(3) 0.5792(3) 0.34131(19) 0.0347(15) Uani 1 1 d . . . . .
O12 O 0.3941(2) 0.4681(2) 0.32497(16) 0.0223(11) Uani 1 1 d . . . . .
N3 N 0.3142(3) 0.4573(3) 0.4186(2) 0.0224(14) Uani 1 1 d . . . . .
C87 C 0.1975(4) 0.4079(3) 0.5080(2) 0.0215(16) Uani 1 1 d . . . . .
C88 C 0.1421(3) 0.4176(3) 0.4809(2) 0.0207(15) Uani 1 1 d . . . . .
H88 H 0.1069 0.4399 0.4882 0.025 Uiso 1 1 calc R . . . .
C89 C 0.1479(3) 0.3887(3) 0.4412(2) 0.0189(15) Uani 1 1 d . . . . .
C90 C 0.2086(4) 0.3616(3) 0.4441(2) 0.0232(16) Uani 1 1 d . . . . .
H90 H 0.2265 0.3396 0.4226 0.028 Uiso 1 1 calc R . . . .
C91 C 0.2369(3) 0.3731(3) 0.4840(2) 0.0196(15) Uani 1 1 d . . . . .
H91 H 0.2770 0.3594 0.4937 0.024 Uiso 1 1 calc R . . . .
C92 C 0.2603(5) 0.4609(4) 0.5935(3) 0.037(2) Uani 1 1 d . . . . .
H92A H 0.2998 0.4481 0.5850 0.055 Uiso 1 1 calc GR . . . .
H92B H 0.2605 0.4536 0.6232 0.055 Uiso 1 1 calc GR . . . .
H92C H 0.2526 0.5083 0.5872 0.055 Uiso 1 1 calc GR . . . .
C93 C 0.2127(5) 0.3203(4) 0.5819(3) 0.035(2) Uani 1 1 d . . . . .
H93A H 0.1825 0.2913 0.5666 0.052 Uiso 1 1 calc GR . . . .
H93B H 0.2090 0.3165 0.6115 0.052 Uiso 1 1 calc GR . . . .
H93C H 0.2535 0.3064 0.5764 0.052 Uiso 1 1 calc GR . . . .
C94 C 0.1235(4) 0.4370(4) 0.5785(3) 0.0325(19) Uani 1 1 d . . . . .
H94A H 0.1112 0.4774 0.5627 0.049 Uiso 1 1 calc GR . . . .
H94B H 0.1259 0.4469 0.6080 0.049 Uiso 1 1 calc GR . . . .
H94C H 0.0937 0.4013 0.5717 0.049 Uiso 1 1 calc GR . . . .
C95 C 0.0300(5) 0.4416(5) 0.3933(3) 0.044(2) Uani 1 1 d . . . . .
H95A H 0.0158 0.4516 0.4200 0.066 Uiso 1 1 calc GR . . . .
H95B H -0.0045 0.4281 0.3737 0.066 Uiso 1 1 calc GR . . . .
H95C H 0.0492 0.4815 0.3829 0.066 Uiso 1 1 calc GR . . . .
C96 C 0.0461(5) 0.2950(5) 0.4152(3) 0.049(3) Uani 1 1 d . . . . .
H96A H 0.0748 0.2575 0.4186 0.074 Uiso 1 1 calc GR . . . .
H96B H 0.0130 0.2838 0.3939 0.074 Uiso 1 1 calc GR . . . .
H96C H 0.0294 0.3034 0.4414 0.074 Uiso 1 1 calc GR . . . .
C97 C 0.1191(5) 0.3550(5) 0.3501(3) 0.040(2) Uani 1 1 d . . . . .
H97A H 0.1357 0.3966 0.3399 0.061 Uiso 1 1 calc GR . . . .
H97B H 0.0872 0.3378 0.3297 0.061 Uiso 1 1 calc GR . . . .
H97C H 0.1516 0.3216 0.3549 0.061 Uiso 1 1 calc GR . . . .
C98 C 0.2783(4) 0.6141(3) 0.4790(2) 0.0233(16) Uani 1 1 d . . . . .
C99 C 0.2217(4) 0.6332(4) 0.4583(2) 0.0233(17) Uani 1 1 d . . . . .
H99 H 0.2172 0.6594 0.4338 0.028 Uiso 1 1 calc R . . . .
C100 C 0.1729(4) 0.6089(3) 0.4781(3) 0.0247(17) Uani 1 1 d . . . . .
C101 C 0.2000(4) 0.5727(4) 0.5128(3) 0.0301(19) Uani 1 1 d . . . . .
H101 H 0.1785 0.5504 0.5325 0.036 Uiso 1 1 calc R . . . .
C102 C 0.2649(4) 0.5751(3) 0.5135(2) 0.0244(17) Uani 1 1 d . . . . .
H102 H 0.2936 0.5546 0.5334 0.029 Uiso 1 1 calc R . . . .
C103 C 0.3989(6) 0.6446(6) 0.5257(4) 0.069(3) Uani 1 1 d . . . . .
H10D H 0.3738 0.6536 0.5480 0.104 Uiso 1 1 calc GR . . . .
H10E H 0.4336 0.6754 0.5279 0.104 Uiso 1 1 calc GR . . . .
H10F H 0.4137 0.5983 0.5277 0.104 Uiso 1 1 calc GR . . . .
C104 C 0.3332(6) 0.7470(5) 0.4683(4) 0.063(3) Uani 1 1 d . . . . .
H10G H 0.3160 0.7549 0.4397 0.094 Uiso 1 1 calc GR . . . .
H10H H 0.3698 0.7743 0.4744 0.094 Uiso 1 1 calc GR . . . .
H10I H 0.3032 0.7594 0.4870 0.094 Uiso 1 1 calc GR . . . .
C105 C 0.3986(5) 0.6318(5) 0.4353(4) 0.060(3) Uani 1 1 d . . . . .
H10J H 0.4033 0.5830 0.4358 0.090 Uiso 1 1 calc GR . . . .
H10K H 0.4387 0.6530 0.4400 0.090 Uiso 1 1 calc GR . . . .
H10L H 0.3786 0.6457 0.4084 0.090 Uiso 1 1 calc GR . . . .
C106 C 0.0423(5) 0.5812(5) 0.4959(3) 0.047(3) Uani 1 1 d . . . . .
H10M H 0.0353 0.5401 0.4796 0.071 Uiso 1 1 calc GR . . . .
H10N H 0.0034 0.6034 0.4984 0.071 Uiso 1 1 calc GR . . . .
H10O H 0.0619 0.5700 0.5234 0.071 Uiso 1 1 calc GR . . . .
C107 C 0.0934(5) 0.7216(5) 0.4967(4) 0.063(4) Uani 1 1 d . . . . .
H10P H 0.1113 0.7162 0.5253 0.094 Uiso 1 1 calc GR . . . .
H10Q H 0.0517 0.7384 0.4964 0.094 Uiso 1 1 calc GR . . . .
H10R H 0.1176 0.7536 0.4826 0.094 Uiso 1 1 calc GR . . . .
C108 C 0.0665(5) 0.6451(5) 0.4138(3) 0.047(3) Uani 1 1 d . . . . .
H10S H 0.0918 0.6776 0.4010 0.070 Uiso 1 1 calc GR . . . .
H10T H 0.0240 0.6598 0.4101 0.070 Uiso 1 1 calc GR . . . .
H10U H 0.0699 0.6012 0.4007 0.070 Uiso 1 1 calc GR . . . .
C109 C 0.1765(4) 0.5526(3) 0.3579(2) 0.0210(16) Uani 1 1 d . . . . .
C110 C 0.1316(4) 0.5712(4) 0.3258(2) 0.0297(18) Uani 1 1 d . . . . .
H110 H 0.0914 0.5545 0.3254 0.036 Uiso 1 1 calc R . . . .
C111 C 0.1462(4) 0.6135(4) 0.2951(3) 0.034(2) Uani 1 1 d . . . . .
H111 H 0.1160 0.6255 0.2734 0.041 Uiso 1 1 calc R . . . .
C112 C 0.2049(5) 0.6389(4) 0.2957(3) 0.036(2) Uani 1 1 d . . . . .
H112 H 0.2144 0.6681 0.2743 0.043 Uiso 1 1 calc R . . . .
C113 C 0.2493(4) 0.6221(4) 0.3267(3) 0.0316(19) Uani 1 1 d . . . . .
H113 H 0.2888 0.6410 0.3275 0.038 Uiso 1 1 calc R . . . .
C114 C 0.2359(4) 0.5773(3) 0.3569(2) 0.0219(16) Uani 1 1 d . . . . .
C115 C 0.4230(4) 0.5731(4) 0.3101(3) 0.0278(18) Uani 1 1 d . . . . .
C116 C 0.4532(5) 0.6240(4) 0.2916(3) 0.043(3) Uani 1 1 d . . . . .
H116 H 0.4500 0.6697 0.2993 0.052 Uiso 1 1 calc R . . . .
C117 C 0.4884(4) 0.6037(4) 0.2608(3) 0.038(2) Uani 1 1 d . . . . .
H117 H 0.5094 0.6364 0.2467 0.046 Uiso 1 1 calc R . . . .
C118 C 0.4932(4) 0.5364(4) 0.2505(3) 0.0327(19) Uani 1 1 d . . . . .
H118 H 0.5178 0.5241 0.2296 0.039 Uiso 1 1 calc R . . . .
C119 C 0.4626(4) 0.4863(4) 0.2703(3) 0.0296(18) Uani 1 1 d . . . . .
H119 H 0.4658 0.4403 0.2631 0.036 Uiso 1 1 calc R . . . .
C120 C 0.4278(4) 0.5066(3) 0.3003(2) 0.0221(16) Uani 1 1 d . . . . .
C121 C 0.3482(3) 0.3968(3) 0.4264(2) 0.0208(15) Uani 1 1 d . . . . .
C122 C 0.3423(4) 0.3431(4) 0.3982(2) 0.0233(16) Uani 1 1 d . . . . .
C123 C 0.3723(4) 0.2837(3) 0.4084(3) 0.0301(19) Uani 1 1 d . . . . .
H123 H 0.3689 0.2479 0.3890 0.036 Uiso 1 1 calc R . . . .
C124 C 0.4074(4) 0.2744(4) 0.4459(3) 0.034(2) Uani 1 1 d . . . . .
C125 C 0.4129(4) 0.3285(4) 0.4733(3) 0.0318(19) Uani 1 1 d . . . . .
H125 H 0.4371 0.3234 0.4990 0.038 Uiso 1 1 calc R . . . .
C126 C 0.3840(4) 0.3900(4) 0.4642(2) 0.0280(18) Uani 1 1 d . . . . .
C127 C 0.3040(4) 0.3480(3) 0.3574(2) 0.0250(17) Uani 1 1 d . . . . .
H12A H 0.2661 0.3716 0.3610 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.2946 0.3029 0.3467 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.3262 0.3728 0.3378 0.037 Uiso 1 1 calc GR . . . .
C128 C 0.4392(5) 0.2086(5) 0.4572(4) 0.049(3) Uani 1 1 d . . . . .
H12D H 0.4177 0.1720 0.4417 0.074 Uiso 1 1 calc GR . . . .
H12E H 0.4393 0.2004 0.4868 0.074 Uiso 1 1 calc GR . . . .
H12F H 0.4811 0.2107 0.4502 0.074 Uiso 1 1 calc GR . . . .
C129 C 0.3899(4) 0.4445(5) 0.4954(3) 0.038(2) Uani 1 1 d . . . . .
H12G H 0.4029 0.4858 0.4826 0.057 Uiso 1 1 calc GR . . . .
H12H H 0.4202 0.4317 0.5182 0.057 Uiso 1 1 calc GR . . . .
H12I H 0.3506 0.4518 0.5059 0.057 Uiso 1 1 calc GR . . . .
B5 B 0.3197(4) 0.5024(4) 0.3862(3) 0.0195(17) Uani 1 1 d . . . . .
B6 B 0.3682(4) 0.5136(4) 0.3492(3) 0.0216(17) 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
U1 O1 2.185(5) . ?
U1 O2 2.510(5) . ?
U1 N1 2.384(6) . ?
U1 C1 2.748(7) . ?
U1 C2 2.744(8) . ?
U1 C4 2.774(7) . ?
U1 C5 2.726(7) . ?
U1 C12 2.771(7) . ?
U1 C13 2.764(7) . ?
U1 C14 2.794(7) . ?
U1 C15 2.766(7) . ?
U1 C16 2.749(7) . ?
Si1 C1 1.854(8) . ?
Si1 C6 1.860(9) . ?
Si1 C7 1.871(10) . ?
Si1 C8 1.868(10) . ?
Si2 C3 1.874(8) . ?
Si2 C9 1.867(8) . ?
Si2 C10 1.866(9) . ?
Si2 C11 1.850(9) . ?
Si3 C12 1.869(9) . ?
Si3 C17 1.832(12) . ?
Si3 C18 1.866(10) . ?
Si3 C19 1.852(10) . ?
Si4 C14 1.867(9) . ?
Si4 C20 1.826(11) . ?
Si4 C21 1.896(12) . ?
Si4 C22 1.852(11) . ?
O1 C23 1.340(9) . ?
O2 C28 1.393(9) . ?
O2 B1 1.484(9) . ?
O3 C29 1.384(9) . ?
O3 B2 1.376(10) . ?
O4 C34 1.374(9) . ?
O4 B2 1.390(9) . ?
N1 C35 1.426(9) . ?
N1 B1 1.374(10) . ?
C1 C2 1.433(10) . ?
C1 C5 1.419(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(11) . ?
C3 C4 1.422(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(11) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.417(12) . ?
C12 C16 1.415(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.417(12) . ?
C14 C15 1.432(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.415(13) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.376(11) . ?
C23 C28 1.403(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(11) . ?
C29 C30 1.374(12) . ?
C29 C34 1.364(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.422(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(11) . ?
C35 C36 1.397(11) . ?
C35 C40 1.429(10) . ?
C36 C37 1.413(10) . ?
C36 C41 1.498(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.354(13) . ?
C38 C39 1.406(13) . ?
C38 C42 1.500(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(11) . ?
C40 C43 1.500(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
B1 B2 1.712(12) . ?
U2 O5 2.177(6) . ?
U2 O6 2.523(5) . ?
U2 N2 2.378(7) . ?
U2 C45 2.770(7) . ?
U2 C46 2.755(7) . ?
U2 C47 2.754(7) . ?
U2 C48 2.771(8) . ?
U2 C55 2.802(7) . ?
U2 C56 2.749(7) . ?
U2 C57 2.753(7) . ?
U2 C58 2.737(7) . ?
U2 C59 2.779(7) . ?
Si5 C44 1.852(9) . ?
Si5 C49 1.875(11) . ?
Si5 C50 1.859(12) . ?
Si5 C51 1.830(11) . ?
Si6 C46 1.879(9) . ?
Si6 C52 1.856(11) . ?
Si6 C53 1.877(9) . ?
Si6 C54 1.854(9) . ?
Si7 C55 1.868(8) . ?
Si7 C60 1.857(9) . ?
Si7 C61 1.861(9) . ?
Si7 C62 1.863(8) . ?
Si8 C57 1.861(8) . ?
Si8 C63 1.880(9) . ?
Si8 C64 1.871(9) . ?
Si8 C65 1.864(10) . ?
O5 C66 1.361(9) . ?
O6 C71 1.393(10) . ?
O6 B3 1.467(9) . ?
O7 C77 1.371(9) . ?
O7 B4 1.370(11) . ?
O8 C72 1.391(10) . ?
O8 B4 1.405(10) . ?
N2 C78 1.437(9) . ?
N2 B3 1.353(10) . ?
C44 C45 1.435(13) . ?
C44 C48 1.431(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.418(12) . ?
C46 C47 1.420(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.418(13) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.445(10) . ?
C55 C59 1.430(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.445(10) . ?
C57 C58 1.407(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.427(11) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.392(12) . ?
C66 C71 1.398(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.399(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.400(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(11) . ?
C72 C73 1.389(11) . ?
C72 C77 1.375(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.398(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.411(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.394(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(12) . ?
C78 C79 1.425(10) . ?
C78 C83 1.382(11) . ?
C79 C80 1.384(10) . ?
C79 C84 1.495(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.400(13) . ?
C81 C82 1.366(13) . ?
C81 C85 1.497(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.412(11) . ?
C83 C86 1.507(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
B3 B4 1.724(13) . ?
U3 O9 2.202(5) . ?
U3 O10 2.526(5) . ?
U3 N3 2.382(7) . ?
U3 C88 2.769(7) . ?
U3 C89 2.758(7) . ?
U3 C90 2.731(7) . ?
U3 C91 2.767(7) . ?
U3 C98 2.773(7) . ?
U3 C99 2.744(7) . ?
U3 C100 2.770(7) . ?
U3 C101 2.755(8) . ?
U3 C102 2.757(7) . ?
Si9 C87 1.862(8) . ?
Si9 C92 1.863(9) . ?
Si9 C93 1.863(8) . ?
Si9 C94 1.870(9) . ?
Si10 C89 1.850(8) . ?
Si10 C95 1.864(10) . ?
Si10 C96 1.878(9) . ?
Si10 C97 1.863(10) . ?
Si11 C98 1.877(8) . ?
Si11 C103 1.856(13) . ?
Si11 C104 1.853(10) . ?
Si11 C105 1.808(11) . ?
Si12 C100 1.868(9) . ?
Si12 C106 1.866(9) . ?
Si12 C107 1.875(9) . ?
Si12 C108 1.858(11) . ?
O9 C109 1.330(8) . ?
O10 C114 1.386(9) . ?
O10 B5 1.477(10) . ?
O11 C115 1.390(9) . ?
O11 B6 1.392(10) . ?
O12 C120 1.388(9) . ?
O12 B6 1.369(10) . ?
N3 C121 1.431(9) . ?
N3 B5 1.402(10) . ?
C87 C88 1.447(11) . ?
C87 C91 1.416(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.435(10) . ?
C89 C90 1.443(11) . ?
C90 H90 0.9500 . ?
C90 C91 1.401(11) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.411(12) . ?
C98 C102 1.426(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.403(11) . ?
C100 C101 1.422(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.437(13) . ?
C102 H102 0.9500 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C110 1.415(11) . ?
C109 C114 1.408(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.373(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.395(14) . ?
C112 H112 0.9500 . ?
C112 C113 1.376(13) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(11) . ?
C115 C116 1.390(11) . ?
C115 C120 1.372(10) . ?
C116 H116 0.9500 . ?
C116 C117 1.394(12) . ?
C117 H117 0.9500 . ?
C117 C118 1.391(11) . ?
C118 H118 0.9500 . ?
C118 C119 1.403(11) . ?
C119 H119 0.9500 . ?
C119 C120 1.370(11) . ?
C121 C122 1.408(10) . ?
C121 C126 1.400(11) . ?
C122 C123 1.383(10) . ?
C122 C127 1.504(11) . ?
C123 H123 0.9500 . ?
C123 C124 1.392(13) . ?
C124 C125 1.398(13) . ?
C124 C128 1.517(11) . ?
C125 H125 0.9500 . ?
C125 C126 1.402(11) . ?
C126 C129 1.484(12) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
B5 B6 1.717(12) . ?

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 66.55(19) . . ?
O1 U1 N1 102.0(2) . . ?
O1 U1 C1 74.7(2) . . ?
O1 U1 C2 91.3(2) . . ?
O1 U1 C4 122.4(2) . . ?
O1 U1 C5 93.9(2) . . ?
O1 U1 C12 86.5(2) . . ?
O1 U1 C13 85.6(2) . . ?
O1 U1 C14 111.5(2) . . ?
O1 U1 C15 132.7(2) . . ?
O1 U1 C16 114.6(2) . . ?
O2 U1 C1 127.87(19) . . ?
O2 U1 C2 155.8(2) . . ?
O2 U1 C4 135.44(19) . . ?
O2 U1 C5 119.8(2) . . ?
O2 U1 C12 97.8(2) . . ?
O2 U1 C13 70.3(2) . . ?
O2 U1 C14 70.6(2) . . ?
O2 U1 C15 99.6(2) . . ?
O2 U1 C16 116.74(19) . . ?
N1 U1 O2 56.20(17) . . ?
N1 U1 C1 102.4(2) . . ?
N1 U1 C2 124.07(19) . . ?
N1 U1 C4 79.9(2) . . ?
N1 U1 C5 75.9(2) . . ?
N1 U1 C12 144.1(2) . . ?
N1 U1 C13 115.3(2) . . ?
N1 U1 C14 95.2(2) . . ?
N1 U1 C15 106.2(2) . . ?
N1 U1 C16 135.7(2) . . ?
C1 U1 C4 49.6(2) . . ?
C1 U1 C12 113.5(2) . . ?
C1 U1 C13 140.4(3) . . ?
C1 U1 C14 159.8(2) . . ?
C1 U1 C15 132.5(2) . . ?
C1 U1 C16 110.4(2) . . ?
C2 U1 C1 30.2(2) . . ?
C2 U1 C4 48.6(2) . . ?
C2 U1 C12 90.1(2) . . ?
C2 U1 C13 119.7(2) . . ?
C2 U1 C14 129.7(2) . . ?
C2 U1 C15 102.9(2) . . ?
C2 U1 C16 80.5(2) . . ?
C4 U1 C14 125.7(2) . . ?
C5 U1 C1 30.0(2) . . ?
C5 U1 C2 48.9(2) . . ?
C5 U1 C4 29.8(2) . . ?
C5 U1 C12 139.0(2) . . ?
C5 U1 C13 168.7(3) . . ?
C5 U1 C14 154.4(2) . . ?
C5 U1 C15 129.3(2) . . ?
C5 U1 C16 123.0(2) . . ?
C12 U1 C4 124.9(2) . . ?
C12 U1 C14 49.9(2) . . ?
C13 U1 C4 146.0(2) . . ?
C13 U1 C12 29.7(2) . . ?
C13 U1 C14 29.5(2) . . ?
C13 U1 C15 48.1(2) . . ?
C15 U1 C4 99.6(2) . . ?
C15 U1 C12 49.3(2) . . ?
C15 U1 C14 29.8(2) . . ?
C16 U1 C4 99.2(2) . . ?
C16 U1 C12 29.7(2) . . ?
C16 U1 C13 48.1(2) . . ?
C16 U1 C14 49.4(2) . . ?
C16 U1 C15 29.7(3) . . ?
C1 Si1 C6 109.5(4) . . ?
C1 Si1 C7 106.1(4) . . ?
C1 Si1 C8 112.0(4) . . ?
C6 Si1 C7 109.2(5) . . ?
C6 Si1 C8 111.1(5) . . ?
C8 Si1 C7 108.7(6) . . ?
C9 Si2 C3 104.9(4) . . ?
C10 Si2 C3 107.4(4) . . ?
C10 Si2 C9 110.1(4) . . ?
C11 Si2 C3 115.9(4) . . ?
C11 Si2 C9 108.4(4) . . ?
C11 Si2 C10 110.1(4) . . ?
C17 Si3 C12 110.8(5) . . ?
C17 Si3 C18 112.3(5) . . ?
C17 Si3 C19 110.1(6) . . ?
C18 Si3 C12 105.1(5) . . ?
C19 Si3 C12 111.6(4) . . ?
C19 Si3 C18 106.8(5) . . ?
C14 Si4 C21 107.8(5) . . ?
C20 Si4 C14 107.7(5) . . ?
C20 Si4 C21 110.4(6) . . ?
C20 Si4 C22 107.4(6) . . ?
C22 Si4 C14 117.8(4) . . ?
C22 Si4 C21 105.6(6) . . ?
C23 O1 U1 126.7(5) . . ?
C28 O2 U1 114.3(5) . . ?
C28 O2 B1 122.8(6) . . ?
B1 O2 U1 93.5(4) . . ?
B2 O3 C29 104.8(5) . . ?
C34 O4 B2 104.4(6) . . ?
C35 N1 U1 131.7(4) . . ?
B1 N1 U1 102.2(5) . . ?
B1 N1 C35 125.5(6) . . ?
Si1 C1 U1 126.4(3) . . ?
C2 C1 U1 74.7(4) . . ?
C2 C1 Si1 126.6(6) . . ?
C5 C1 U1 74.1(4) . . ?
C5 C1 Si1 126.8(6) . . ?
C5 C1 C2 105.2(7) . . ?
U1 C2 H2 114.6 . . ?
C1 C2 U1 75.1(4) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 U1 77.5(4) . . ?
C3 C2 C1 110.6(7) . . ?
C3 C2 H2 124.7 . . ?
Si2 C3 U1 135.8(3) . . ?
C2 C3 U1 72.7(4) . . ?
C2 C3 Si2 124.1(6) . . ?
C4 C3 U1 74.0(4) . . ?
C4 C3 Si2 126.1(6) . . ?
C4 C3 C2 105.8(6) . . ?
U1 C4 H4 116.6 . . ?
C3 C4 U1 76.5(4) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 U1 73.2(4) . . ?
C5 C4 C3 108.8(7) . . ?
C5 C4 H4 125.6 . . ?
U1 C5 H5 114.1 . . ?
C1 C5 U1 75.9(4) . . ?
C1 C5 H5 125.2 . . ?
C4 C5 U1 76.9(4) . . ?
C4 C5 C1 109.6(7) . . ?
C4 C5 H5 125.2 . . ?
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 128.5(4) . . ?
C13 C12 U1 74.9(4) . . ?
C13 C12 Si3 124.7(6) . . ?
C16 C12 U1 74.3(4) . . ?
C16 C12 Si3 128.1(7) . . ?
C16 C12 C13 105.1(8) . . ?
U1 C13 H13 115.8 . . ?
C12 C13 U1 75.4(4) . . ?
C12 C13 H13 124.0 . . ?
C12 C13 C14 112.0(8) . . ?
C14 C13 U1 76.4(4) . . ?
C14 C13 H13 124.0 . . ?
Si4 C14 U1 132.4(4) . . ?
C13 C14 U1 74.1(4) . . ?
C13 C14 Si4 123.6(6) . . ?
C13 C14 C15 104.5(7) . . ?
C15 C14 U1 74.0(4) . . ?
C15 C14 Si4 128.6(6) . . ?
U1 C15 H15 115.8 . . ?
C14 C15 U1 76.2(4) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 U1 74.5(4) . . ?
C16 C15 C14 109.0(7) . . ?
C16 C15 H15 125.5 . . ?
U1 C16 H16 114.9 . . ?
C12 C16 U1 76.0(4) . . ?
C12 C16 H16 125.3 . . ?
C15 C16 U1 75.8(4) . . ?
C15 C16 C12 109.3(7) . . ?
C15 C16 H16 125.3 . . ?
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 . . ?
O1 C23 C24 123.5(8) . . ?
O1 C23 C28 117.2(7) . . ?
C24 C23 C28 119.3(7) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(8) . . ?
C28 C27 H27 120.7 . . ?
O2 C28 C23 114.3(7) . . ?
C27 C28 O2 124.7(8) . . ?
C27 C28 C23 121.0(8) . . ?
C30 C29 O3 128.7(6) . . ?
C34 C29 O3 109.2(7) . . ?
C34 C29 C30 122.0(7) . . ?
C29 C30 H30 121.4 . . ?
C29 C30 C31 117.1(7) . . ?
C31 C30 H30 121.4 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(8) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(8) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 122.1 . . ?
C34 C33 C32 115.7(7) . . ?
C34 C33 H33 122.1 . . ?
O4 C34 C33 127.4(7) . . ?
C29 C34 O4 109.9(6) . . ?
C29 C34 C33 122.7(7) . . ?
N1 C35 C40 120.7(7) . . ?
C36 C35 N1 120.6(6) . . ?
C36 C35 C40 118.6(7) . . ?
C35 C36 C37 119.2(7) . . ?
C35 C36 C41 121.9(7) . . ?
C37 C36 C41 118.9(7) . . ?
C36 C37 H37 118.3 . . ?
C38 C37 C36 123.4(8) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C39 116.7(7) . . ?
C37 C38 C42 123.1(9) . . ?
C39 C38 C42 120.3(8) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.2(8) . . ?
C40 C39 H39 118.4 . . ?
C35 C40 C43 121.8(7) . . ?
C39 C40 C35 119.0(8) . . ?
C39 C40 C43 119.2(7) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 B1 U1 56.8(3) . . ?
O2 B1 B2 114.4(6) . . ?
N1 B1 U1 51.1(4) . . ?
N1 B1 O2 107.7(6) . . ?
N1 B1 B2 137.5(7) . . ?
B2 B1 U1 171.2(5) . . ?
O3 B2 O4 111.6(7) . . ?
O3 B2 B1 130.3(6) . . ?
O4 B2 B1 118.1(6) . . ?
O5 U2 O6 66.9(2) . . ?
O5 U2 N2 101.0(2) . . ?
O5 U2 C45 86.3(2) . . ?
O5 U2 C46 87.5(2) . . ?
O5 U2 C47 115.8(2) . . ?
O5 U2 C48 133.7(2) . . ?
O5 U2 C55 121.8(2) . . ?
O5 U2 C56 92.3(2) . . ?
O5 U2 C57 74.7(2) . . ?
O5 U2 C58 92.4(2) . . ?
O5 U2 C59 121.5(2) . . ?
O6 U2 C45 70.2(2) . . ?
O6 U2 C46 98.06(19) . . ?
O6 U2 C47 116.9(2) . . ?
O6 U2 C48 99.4(2) . . ?
O6 U2 C55 163.80(19) . . ?
O6 U2 C56 157.53(19) . . ?
O6 U2 C57 129.28(19) . . ?
O6 U2 C58 120.3(2) . . ?
O6 U2 C59 134.7(2) . . ?
N2 U2 O6 56.10(18) . . ?
N2 U2 C45 115.8(2) . . ?
N2 U2 C46 144.6(2) . . ?
N2 U2 C47 136.1(2) . . ?
N2 U2 C48 106.6(2) . . ?
N2 U2 C55 107.7(2) . . ?
N2 U2 C56 124.4(2) . . ?
N2 U2 C57 103.0(2) . . ?
N2 U2 C58 76.3(2) . . ?
N2 U2 C59 79.2(2) . . ?
C45 U2 C48 48.3(2) . . ?
C45 U2 C55 121.7(2) . . ?
C45 U2 C59 146.6(3) . . ?
C46 U2 C45 29.7(2) . . ?
C46 U2 C48 49.2(3) . . ?
C46 U2 C55 96.1(2) . . ?
C46 U2 C59 125.2(2) . . ?
C47 U2 C45 48.6(2) . . ?
C47 U2 C46 29.9(2) . . ?
C47 U2 C48 29.7(3) . . ?
C47 U2 C55 73.2(2) . . ?
C47 U2 C59 99.4(2) . . ?
C48 U2 C55 83.9(2) . . ?
C48 U2 C59 99.9(2) . . ?
C56 U2 C45 118.8(2) . . ?
C56 U2 C46 89.0(2) . . ?
C56 U2 C47 78.9(2) . . ?
C56 U2 C48 101.4(2) . . ?
C56 U2 C55 30.1(2) . . ?
C56 U2 C57 30.4(2) . . ?
C56 U2 C59 49.0(2) . . ?
C57 U2 C45 139.4(3) . . ?
C57 U2 C46 112.4(2) . . ?
C57 U2 C47 108.9(2) . . ?
C57 U2 C48 131.3(2) . . ?
C57 U2 C55 50.3(2) . . ?
C57 U2 C59 49.5(2) . . ?
C58 U2 C45 167.8(3) . . ?
C58 U2 C46 138.2(2) . . ?
C58 U2 C47 122.4(2) . . ?
C58 U2 C48 129.6(2) . . ?
C58 U2 C55 49.6(2) . . ?
C58 U2 C56 49.2(2) . . ?
C58 U2 C57 29.7(2) . . ?
C58 U2 C59 30.0(2) . . ?
C59 U2 C55 29.7(2) . . ?
C44 Si5 C49 107.1(5) . . ?
C44 Si5 C50 116.0(4) . . ?
C50 Si5 C49 107.2(6) . . ?
C51 Si5 C44 108.6(5) . . ?
C51 Si5 C49 110.1(6) . . ?
C51 Si5 C50 107.8(7) . . ?
C52 Si6 C46 109.6(4) . . ?
C52 Si6 C53 112.0(5) . . ?
C53 Si6 C46 105.6(4) . . ?
C54 Si6 C46 111.9(4) . . ?
C54 Si6 C52 109.8(5) . . ?
C54 Si6 C53 107.9(5) . . ?
C60 Si7 C55 115.6(4) . . ?
C60 Si7 C61 110.3(4) . . ?
C60 Si7 C62 107.2(4) . . ?
C61 Si7 C55 108.0(4) . . ?
C61 Si7 C62 109.7(4) . . ?
C62 Si7 C55 105.8(4) . . ?
C57 Si8 C63 108.9(4) . . ?
C57 Si8 C64 106.6(4) . . ?
C57 Si8 C65 112.0(4) . . ?
C64 Si8 C63 108.5(5) . . ?
C65 Si8 C63 112.4(5) . . ?
C65 Si8 C64 108.2(5) . . ?
C66 O5 U2 126.2(5) . . ?
C71 O6 U2 113.7(5) . . ?
C71 O6 B3 121.5(6) . . ?
B3 O6 U2 92.0(4) . . ?
B4 O7 C77 105.5(6) . . ?
C72 O8 B4 104.9(6) . . ?
C78 N2 U2 132.1(5) . . ?
B3 N2 U2 101.5(5) . . ?
B3 N2 C78 125.5(7) . . ?
Si5 C44 U2 133.5(4) . . ?
C45 C44 U2 73.8(4) . . ?
C45 C44 Si5 123.3(6) . . ?
C48 C44 U2 73.9(4) . . ?
C48 C44 Si5 128.4(7) . . ?
C48 C44 C45 104.7(7) . . ?
U2 C45 H45 116.3 . . ?
C44 C45 U2 76.3(4) . . ?
C44 C45 H45 124.6 . . ?
C46 C45 U2 74.5(4) . . ?
C46 C45 C44 110.8(8) . . ?
C46 C45 H45 124.6 . . ?
Si6 C46 U2 128.8(4) . . ?
C45 C46 U2 75.7(4) . . ?
C45 C46 Si6 123.8(6) . . ?
C45 C46 C47 106.4(8) . . ?
C47 C46 U2 75.0(4) . . ?
C47 C46 Si6 127.4(6) . . ?
U2 C47 H47 115.5 . . ?
C46 C47 U2 75.1(4) . . ?
C46 C47 H47 125.8 . . ?
C48 C47 U2 75.8(4) . . ?
C48 C47 C46 108.4(7) . . ?
C48 C47 H47 125.8 . . ?
U2 C48 H48 115.9 . . ?
C44 C48 U2 76.3(4) . . ?
C44 C48 H48 125.2 . . ?
C47 C48 U2 74.5(4) . . ?
C47 C48 C44 109.7(7) . . ?
C47 C48 H48 125.2 . . ?
Si5 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
Si5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si6 C52 H52A 109.5 . . ?
Si6 C52 H52B 109.5 . . ?
Si6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C53 H53A 109.5 . . ?
Si6 C53 H53B 109.5 . . ?
Si6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si7 C55 U2 136.0(3) . . ?
C56 C55 U2 72.9(4) . . ?
C56 C55 Si7 123.0(6) . . ?
C59 C55 U2 74.2(4) . . ?
C59 C55 Si7 127.0(6) . . ?
C59 C55 C56 105.7(7) . . ?
U2 C56 H56 114.9 . . ?
C55 C56 U2 76.9(4) . . ?
C55 C56 H56 125.2 . . ?
C55 C56 C57 109.5(7) . . ?
C57 C56 U2 74.9(4) . . ?
C57 C56 H56 125.2 . . ?
Si8 C57 U2 125.8(3) . . ?
C56 C57 U2 74.7(4) . . ?
C56 C57 Si8 126.5(6) . . ?
C58 C57 U2 74.5(4) . . ?
C58 C57 Si8 126.1(6) . . ?
C58 C57 C56 106.3(6) . . ?
U2 C58 H58 114.4 . . ?
C57 C58 U2 75.8(4) . . ?
C57 C58 H58 125.2 . . ?
C57 C58 C59 109.6(7) . . ?
C59 C58 U2 76.6(4) . . ?
C59 C58 H58 125.2 . . ?
U2 C59 H59 116.9 . . ?
C55 C59 U2 76.1(4) . . ?
C55 C59 H59 125.6 . . ?
C58 C59 U2 73.4(4) . . ?
C58 C59 C55 108.8(7) . . ?
C58 C59 H59 125.6 . . ?
Si7 C60 H60A 109.5 . . ?
Si7 C60 H60B 109.5 . . ?
Si7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si7 C61 H61A 109.5 . . ?
Si7 C61 H61B 109.5 . . ?
Si7 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si7 C62 H62A 109.5 . . ?
Si7 C62 H62B 109.5 . . ?
Si7 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si8 C63 H63A 109.5 . . ?
Si8 C63 H63B 109.5 . . ?
Si8 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si8 C64 H64A 109.5 . . ?
Si8 C64 H64B 109.5 . . ?
Si8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si8 C65 H65A 109.5 . . ?
Si8 C65 H65B 109.5 . . ?
Si8 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O5 C66 C67 122.1(8) . . ?
O5 C66 C71 117.3(7) . . ?
C67 C66 C71 120.6(8) . . ?
C66 C67 H67 120.9 . . ?
C66 C67 C68 118.2(9) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(9) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.1(8) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.8(9) . . ?
C71 C70 H70 121.1 . . ?
O6 C71 C66 114.8(7) . . ?
O6 C71 C70 123.7(8) . . ?
C70 C71 C66 121.4(8) . . ?
C73 C72 O8 128.3(7) . . ?
C77 C72 O8 108.2(6) . . ?
C77 C72 C73 123.5(8) . . ?
C72 C73 H73 121.9 . . ?
C72 C73 C74 116.2(7) . . ?
C74 C73 H73 121.9 . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.1(8) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.8(8) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 121.0 . . ?
C77 C76 C75 118.0(7) . . ?
C77 C76 H76 121.0 . . ?
O7 C77 C72 110.4(7) . . ?
O7 C77 C76 129.2(6) . . ?
C72 C77 C76 120.5(7) . . ?
C79 C78 N2 119.4(6) . . ?
C83 C78 N2 120.6(7) . . ?
C83 C78 C79 119.9(7) . . ?
C78 C79 C84 123.0(7) . . ?
C80 C79 C78 117.9(7) . . ?
C80 C79 C84 118.9(7) . . ?
C79 C80 H80 118.3 . . ?
C79 C80 C81 123.4(7) . . ?
C81 C80 H80 118.3 . . ?
C80 C81 C85 120.7(8) . . ?
C82 C81 C80 117.0(7) . . ?
C82 C81 C85 122.4(9) . . ?
C81 C82 H82 118.7 . . ?
C81 C82 C83 122.5(8) . . ?
C83 C82 H82 118.7 . . ?
C78 C83 C82 119.3(8) . . ?
C78 C83 C86 122.1(7) . . ?
C82 C83 C86 118.6(8) . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C85 H85A 109.5 . . ?
C81 C85 H85B 109.5 . . ?
C81 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O6 B3 U2 58.3(3) . . ?
O6 B3 B4 114.2(6) . . ?
N2 B3 U2 51.9(4) . . ?
N2 B3 O6 109.8(6) . . ?
N2 B3 B4 135.7(7) . . ?
B4 B3 U2 172.4(5) . . ?
O7 B4 O8 110.9(7) . . ?
O7 B4 B3 131.3(7) . . ?
O8 B4 B3 117.7(7) . . ?
O9 U3 O10 66.28(19) . . ?
O9 U3 N3 100.8(2) . . ?
O9 U3 C88 93.2(2) . . ?
O9 U3 C89 75.3(2) . . ?
O9 U3 C90 93.3(2) . . ?
O9 U3 C91 122.0(2) . . ?
O9 U3 C98 113.3(2) . . ?
O9 U3 C99 87.0(2) . . ?
O9 U3 C100 87.3(2) . . ?
O9 U3 C101 115.2(2) . . ?
O9 U3 C102 134.5(2) . . ?
O10 U3 C88 158.1(2) . . ?
O10 U3 C89 130.25(18) . . ?
O10 U3 C90 121.26(19) . . ?
O10 U3 C91 135.84(19) . . ?
O10 U3 C98 71.53(19) . . ?
O10 U3 C99 70.2(2) . . ?
O10 U3 C100 97.28(19) . . ?
O10 U3 C101 117.0(2) . . ?
O10 U3 C102 100.56(19) . . ?
N3 U3 O10 56.16(18) . . ?
N3 U3 C88 125.2(2) . . ?
N3 U3 C89 104.4(2) . . ?
N3 U3 C90 77.1(2) . . ?
N3 U3 C91 80.2(2) . . ?
N3 U3 C98 95.6(2) . . ?
N3 U3 C99 115.1(2) . . ?
N3 U3 C100 143.9(2) . . ?
N3 U3 C101 136.8(3) . . ?
N3 U3 C102 106.7(2) . . ?
C88 U3 C98 126.6(2) . . ?
C88 U3 C100 88.9(2) . . ?
C89 U3 C88 30.1(2) . . ?
C89 U3 C91 49.5(2) . . ?
C89 U3 C98 156.5(2) . . ?
C89 U3 C100 111.6(2) . . ?
C90 U3 C88 49.2(2) . . ?
C90 U3 C89 30.5(2) . . ?
C90 U3 C91 29.5(2) . . ?
C90 U3 C98 153.3(2) . . ?
C90 U3 C99 167.5(3) . . ?
C90 U3 C100 138.1(2) . . ?
C90 U3 C101 121.4(2) . . ?
C90 U3 C102 127.5(2) . . ?
C91 U3 C88 48.5(2) . . ?
C91 U3 C98 124.4(2) . . ?
C91 U3 C100 125.0(2) . . ?
C99 U3 C88 118.4(2) . . ?
C99 U3 C89 139.1(2) . . ?
C99 U3 C91 145.3(2) . . ?
C99 U3 C98 29.6(2) . . ?
C99 U3 C100 29.5(2) . . ?
C99 U3 C101 48.2(2) . . ?
C99 U3 C102 48.6(2) . . ?
C100 U3 C98 49.8(2) . . ?
C101 U3 C88 77.7(2) . . ?
C101 U3 C89 107.2(2) . . ?
C101 U3 C91 98.8(2) . . ?
C101 U3 C98 49.3(2) . . ?
C101 U3 C100 29.8(2) . . ?
C101 U3 C102 30.2(3) . . ?
C102 U3 C88 99.5(2) . . ?
C102 U3 C89 129.1(2) . . ?
C102 U3 C91 98.2(2) . . ?
C102 U3 C98 29.9(2) . . ?
C102 U3 C100 49.9(2) . . ?
C87 Si9 C92 116.2(4) . . ?
C87 Si9 C93 105.6(3) . . ?
C87 Si9 C94 107.9(4) . . ?
C92 Si9 C94 109.8(4) . . ?
C93 Si9 C92 107.6(4) . . ?
C93 Si9 C94 109.4(4) . . ?
C89 Si10 C95 112.1(4) . . ?
C89 Si10 C96 106.2(4) . . ?
C89 Si10 C97 110.2(4) . . ?
C95 Si10 C96 107.8(5) . . ?
C97 Si10 C95 111.2(5) . . ?
C97 Si10 C96 109.2(5) . . ?
C103 Si11 C98 106.5(5) . . ?
C104 Si11 C98 104.7(4) . . ?
C104 Si11 C103 109.8(6) . . ?
C105 Si11 C98 118.9(4) . . ?
C105 Si11 C103 107.7(7) . . ?
C105 Si11 C104 109.0(6) . . ?
C100 Si12 C107 104.5(4) . . ?
C106 Si12 C100 110.1(4) . . ?
C106 Si12 C107 107.7(5) . . ?
C108 Si12 C100 110.8(4) . . ?
C108 Si12 C106 110.8(5) . . ?
C108 Si12 C107 112.8(5) . . ?
C109 O9 U3 125.5(5) . . ?
C114 O10 U3 114.6(4) . . ?
C114 O10 B5 121.0(6) . . ?
B5 O10 U3 93.8(4) . . ?
C115 O11 B6 104.4(6) . . ?
B6 O12 C120 104.6(5) . . ?
C121 N3 U3 130.9(5) . . ?
B5 N3 U3 102.2(5) . . ?
B5 N3 C121 126.1(7) . . ?
Si9 C87 U3 136.8(3) . . ?
C88 C87 U3 73.4(4) . . ?
C88 C87 Si9 122.8(6) . . ?
C91 C87 U3 73.6(4) . . ?
C91 C87 Si9 127.4(6) . . ?
C91 C87 C88 105.1(7) . . ?
U3 C88 H88 115.9 . . ?
C87 C88 U3 76.6(4) . . ?
C87 C88 H88 124.9 . . ?
C89 C88 U3 74.5(4) . . ?
C89 C88 C87 110.2(7) . . ?
C89 C88 H88 124.9 . . ?
Si10 C89 U3 126.1(3) . . ?
C88 C89 U3 75.4(4) . . ?
C88 C89 Si10 127.3(6) . . ?
C88 C89 C90 105.3(6) . . ?
C90 C89 U3 73.7(4) . . ?
C90 C89 Si10 126.0(5) . . ?
U3 C90 H90 114.1 . . ?
C89 C90 U3 75.8(4) . . ?
C89 C90 H90 125.6 . . ?
C91 C90 U3 76.7(4) . . ?
C91 C90 C89 108.7(6) . . ?
C91 C90 H90 125.6 . . ?
U3 C91 H91 116.3 . . ?
C87 C91 U3 77.0(4) . . ?
C87 C91 H91 124.7 . . ?
C90 C91 U3 73.8(4) . . ?
C90 C91 C87 110.7(7) . . ?
C90 C91 H91 124.7 . . ?
Si9 C92 H92A 109.5 . . ?
Si9 C92 H92B 109.5 . . ?
Si9 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si9 C93 H93A 109.5 . . ?
Si9 C93 H93B 109.5 . . ?
Si9 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si9 C94 H94A 109.5 . . ?
Si9 C94 H94B 109.5 . . ?
Si9 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si10 C95 H95A 109.5 . . ?
Si10 C95 H95B 109.5 . . ?
Si10 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si10 C96 H96A 109.5 . . ?
Si10 C96 H96B 109.5 . . ?
Si10 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si10 C97 H97A 109.5 . . ?
Si10 C97 H97B 109.5 . . ?
Si10 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si11 C98 U3 134.2(4) . . ?
C99 C98 U3 74.1(4) . . ?
C99 C98 Si11 126.0(6) . . ?
C99 C98 C102 106.0(7) . . ?
C102 C98 U3 74.5(4) . . ?
C102 C98 Si11 124.1(6) . . ?
U3 C99 H99 115.1 . . ?
C98 C99 U3 76.3(4) . . ?
C98 C99 H99 123.9 . . ?
C100 C99 U3 76.3(4) . . ?
C100 C99 C98 112.1(7) . . ?
C100 C99 H99 123.9 . . ?
Si12 C100 U3 129.3(4) . . ?
C99 C100 U3 74.2(4) . . ?
C99 C100 Si12 126.4(6) . . ?
C99 C100 C101 105.2(8) . . ?
C101 C100 U3 74.5(4) . . ?
C101 C100 Si12 126.2(6) . . ?
U3 C101 H101 116.0 . . ?
C100 C101 U3 75.7(4) . . ?
C100 C101 H101 125.3 . . ?
C100 C101 C102 109.4(7) . . ?
C102 C101 U3 75.0(4) . . ?
C102 C101 H101 125.3 . . ?
U3 C102 H102 115.5 . . ?
C98 C102 U3 75.7(4) . . ?
C98 C102 C101 107.4(7) . . ?
C98 C102 H102 126.3 . . ?
C101 C102 U3 74.8(4) . . ?
C101 C102 H102 126.3 . . ?
Si11 C103 H10D 109.5 . . ?
Si11 C103 H10E 109.5 . . ?
Si11 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
Si11 C104 H10G 109.5 . . ?
Si11 C104 H10H 109.5 . . ?
Si11 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
Si11 C105 H10J 109.5 . . ?
Si11 C105 H10K 109.5 . . ?
Si11 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
Si12 C106 H10M 109.5 . . ?
Si12 C106 H10N 109.5 . . ?
Si12 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
Si12 C107 H10P 109.5 . . ?
Si12 C107 H10Q 109.5 . . ?
Si12 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
Si12 C108 H10S 109.5 . . ?
Si12 C108 H10T 109.5 . . ?
Si12 C108 H10U 109.5 . . ?
H10S C108 H10T 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
O9 C109 C110 122.6(7) . . ?
O9 C109 C114 119.0(7) . . ?
C114 C109 C110 118.4(7) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0(8) . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.3(8) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 H112 119.6 . . ?
C113 C112 C111 120.9(8) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 120.4 . . ?
C112 C113 C114 119.3(9) . . ?
C114 C113 H113 120.4 . . ?
O10 C114 C109 113.1(6) . . ?
C113 C114 O10 125.7(7) . . ?
C113 C114 C109 121.0(7) . . ?
O11 C115 C116 127.7(7) . . ?
C120 C115 O11 108.9(6) . . ?
C120 C115 C116 123.4(8) . . ?
C115 C116 H116 122.1 . . ?
C115 C116 C117 115.7(8) . . ?
C117 C116 H116 122.1 . . ?
C116 C117 H117 119.4 . . ?
C118 C117 C116 121.1(8) . . ?
C118 C117 H117 119.4 . . ?
C117 C118 H118 119.2 . . ?
C117 C118 C119 121.7(8) . . ?
C119 C118 H118 119.2 . . ?
C118 C119 H119 121.6 . . ?
C120 C119 C118 116.9(7) . . ?
C120 C119 H119 121.6 . . ?
C115 C120 O12 109.8(7) . . ?
C119 C120 O12 129.0(6) . . ?
C119 C120 C115 121.2(7) . . ?
C122 C121 N3 121.0(7) . . ?
C126 C121 N3 118.4(6) . . ?
C126 C121 C122 120.4(7) . . ?
C121 C122 C127 122.2(6) . . ?
C123 C122 C121 119.1(8) . . ?
C123 C122 C127 118.6(7) . . ?
C122 C123 H123 118.9 . . ?
C122 C123 C124 122.3(8) . . ?
C124 C123 H123 118.9 . . ?
C123 C124 C125 117.6(7) . . ?
C123 C124 C128 121.9(8) . . ?
C125 C124 C128 120.5(9) . . ?
C124 C125 H125 118.9 . . ?
C124 C125 C126 122.2(8) . . ?
C126 C125 H125 118.9 . . ?
C121 C126 C125 118.4(7) . . ?
C121 C126 C129 122.2(7) . . ?
C125 C126 C129 119.4(8) . . ?
C122 C127 H12A 109.5 . . ?
C122 C127 H12B 109.5 . . ?
C122 C127 H12C 109.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C124 C128 H12D 109.5 . . ?
C124 C128 H12E 109.5 . . ?
C124 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C126 C129 H12G 109.5 . . ?
C126 C129 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
O10 B5 U3 56.9(3) . . ?
O10 B5 B6 116.1(6) . . ?
N3 B5 U3 50.7(4) . . ?
N3 B5 O10 106.9(7) . . ?
N3 B5 B6 136.4(7) . . ?
B6 B5 U3 172.8(5) . . ?
O11 B6 B5 117.0(6) . . ?
O12 B6 O11 112.3(6) . . ?
O12 B6 B5 130.8(7) . . ?

_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 3.250
_oxdiff_exptl_absorpt_empirical_full_min 0.290
####################################################################### 
# 
# 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 2307469'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_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         'C47 H67 N3 Si4 U'
_chemical_formula_sum            'C47 H67 N3 Si4 U'
_chemical_formula_weight         1024.42
_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      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                   19.5291(2)
_cell_length_b                   19.6116(2)
_cell_length_c                   27.0128(2)
_cell_angle_alpha                76.6910(10)
_cell_angle_beta                 88.4830(10)
_cell_angle_gamma                81.9800(10)
_cell_volume                     9969.32(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53004
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2310
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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             4144
_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  0.1060
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            135102
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.508
_diffrn_reflns_theta_min         3.209
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 123.00   0.50    0.30    --  104.75  45.00  60.00   50
  2  ω    138.00 176.00   0.50    0.30    --  104.75  45.00  60.00   76
  3  ω    134.00 159.00   0.50    0.30    --  104.75  45.00  90.00   50
  4  ω     87.00 178.00   0.50    0.30    --  104.75  78.00 147.00  182
  5  ω     94.00 119.00   0.50    0.08    --   47.03  78.00 147.00   50
  6  ω     92.00 118.00   0.50    0.30    --  104.75  45.00  90.00   52
  7  ω    118.00 163.00   0.50    0.30    --  104.75  30.00 -60.00   90
  8  ω     25.00  64.00   0.50    0.08    --   47.03  78.00 147.00   78
  9  ω    -67.00 -41.00   0.50    0.30    -- -102.00  78.00 147.00   52
 10  ω    -55.00 -29.00   0.50    0.30    -- -102.00  61.00 150.00   52
 11  ω   -107.00 -81.00   0.50    0.30    -- -102.00  78.00 147.00   52
 12  ω   -103.00 -78.00   0.50    0.30    -- -102.00  77.00   0.00   50
 13  ω    -62.00 -36.00   0.50    0.30    -- -102.00  61.00 -30.00   52
 14  ω    -64.00 -31.00   0.50    0.30    -- -102.00  61.00-150.00   66
 15  ω   -170.00 -31.00   0.50    0.30    -- -102.00   0.00  30.00  278
 16  ω    -18.00  16.00   0.50    0.08    --  -47.03  78.00 147.00   68
 17  ω    -24.00  25.00   0.50    0.08    --  -47.03  19.00 150.00   98
 18  ω    -49.00 -23.00   0.50    0.08    --  -47.03  78.00 147.00   52
 19  ω    -40.00  22.00   0.50    0.08    --  -47.03  37.00-120.00  124
 20  ω     42.00 108.00   0.50    0.30    --  104.75 -94.00   0.00  132
 21  ω     33.00 100.00   0.50    0.30    --  104.75-125.00   0.00  134
 22  ω     41.00  81.00   0.50    0.30    --  104.75-134.00  30.78   80
 23  ω     87.00 124.00   0.50    0.30    --  104.75-134.00  30.78   74
 24  ω     65.00 117.00   0.50    0.30    --  104.75-125.00  90.00  104
 25  ω     36.00 101.00   0.50    0.30    --  104.75 -94.00 120.00  130
 26  ω     16.00  93.00   0.50    0.08    --   47.03-125.00  30.00  154
 27  ω     32.00  92.00   0.50    0.30    --  104.75-125.00 -90.00  120
 28  ω     44.00  73.00   0.50    0.30    --  104.75 -61.00-120.00   58
 29  ω     39.00  64.00   0.50    0.30    --  104.75 -78.00  22.00   50
 30  ω     12.00  70.00   0.50    0.08    --   47.03 -78.00  22.00  116
 31  ω     48.00  73.00   0.50    0.30    --  104.75 -61.00 150.00   50
 32  ω    112.00 173.00   0.50    0.30    --  104.75 125.00-150.00  122
 33  ω     83.00 108.00   0.50    0.30    --  104.75 125.00-150.00   50
 34  ω     32.00  63.00   0.50    0.30    --  104.75 -61.00-180.00   62
 35  ω   -167.00 -89.00   0.50    0.30    -- -102.00 -45.00-120.00  156
 36  ω   -113.00 -72.00   0.50    0.08    --  -47.03-125.00  90.00   82
 37  ω   -111.00 -25.00   0.50    0.08    --  -47.03 -78.00  22.00  172
 38  ω   -150.00 -85.00   0.50    0.30    -- -102.00 -78.00  22.00  130
 39  ω   -117.00 -58.00   0.50    0.30    -- -102.00 125.00-120.00  118
 40  ω   -117.00 -58.00   0.50    0.30    -- -102.00 125.00-180.00  118
 41  ω   -103.00 -36.00   0.50    0.30    -- -102.00 125.00 120.00  134
;
_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      -0.0068700000
_diffrn_orient_matrix_UB_12      0.0778181000
_diffrn_orient_matrix_UB_13      0.0038585000
_diffrn_orient_matrix_UB_21      0.0430867000
_diffrn_orient_matrix_UB_22      -0.0223977000
_diffrn_orient_matrix_UB_23      0.0494763000
_diffrn_orient_matrix_UB_31      0.0666559000
_diffrn_orient_matrix_UB_32      0.0091403000
_diffrn_orient_matrix_UB_33      -0.0311742000
_diffrn_oxdiff_digest_frames     
;
01b8c09016b2390a1cdbe8e876220818a10391863a1
;
_diffrn_oxdiff_digest_hkl        
;
014d02cbfdfe1d10da617b151f3cc0b633b7e1
;
_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                30856
_reflns_number_total             40160
_reflns_odcompleteness_completeness 99.74
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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         4.270
_refine_diff_density_min         -3.351
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2041
_refine_ls_number_reflns         40160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.061
_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)+(0.0364P)²+39.7497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C71(H71A,H71B), C118(H11V,H11W), C165(H16M,H16N)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C35(H35), C41(H41), C43(H43),
  C44(H44), C45(H45), C46(H46), C47(H47), N5(H5A), C49(H49), C51(H51), C52(H52),
  C60(H60), C62(H62), C63(H63), C73(H73), C74(H74), C75(H75), C76(H76),
 C77(H77), C80(H80), C82(H82), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93),
  C94(H94), N8(H8), C96(H96), C98(H98), C99(H99), C107(H107), C109(H109),
 C110(H110), C120(H120), C121(H121), C122(H122), C123(H123), C124(H124),
 C127(H127), C129(H129), C135(H135), C137(H137), C138(H138), C139(H139),
 C140(H140), C141(H141), N11(H11), C143(H143), C145(H145), C146(H146),
 C154(H154), C156(H156), C157(H157), C167(H167), C168(H168), C169(H169),
 C170(H170), C171(H171), C174(H174), C176(H176), C182(H182), C184(H184),
 C185(H185), C186(H186), C187(H187), C188(H188)
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), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C100(H10D,H10E,H10F), C101(H10G,H10H,H10I), C102(H10J,H10K,H10L), C103(H10M,
 H10N,H10O), C104(H10P,H10Q,H10R), C105(H10S,H10T,H10U), C111(H11D,H11E,H11F),
 C112(H11G,H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,H11N,H11O), C115(H11P,
 H11Q,H11R), C116(H11S,H11T,H11U), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C133(H13G,H13H,H13I), C147(H14A,H14B,H14C), C148(H14D,H14E,H14F), C149(H14G,
 H14H,H14I), C150(H15A,H15B,H15C), C151(H15D,H15E,H15F), C152(H15G,H15H,H15I),
 C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A,H16B,H16C), C161(H16D,
 H16E,H16F), C162(H16G,H16H,H16I), C163(H16J,H16K,H16L), C178(H17D,H17E,H17F),
 C179(H17G,H17H,H17I), C180(H18D,H18E,H18F)
;
_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 0.35531(2) 0.80301(2) 0.26117(2) 0.01535(6) Uani 1 1 d . . . . .
Si1 Si 0.55211(10) 0.88019(12) 0.23511(9) 0.0260(5) Uani 1 1 d . . . . .
Si2 Si 0.36219(10) 0.87681(12) 0.39902(8) 0.0245(4) Uani 1 1 d . . . . .
Si3 Si 0.33617(10) 0.85962(11) 0.10498(7) 0.0208(4) Uani 1 1 d . . . . .
Si4 Si 0.14438(10) 0.88319(11) 0.26828(8) 0.0221(4) Uani 1 1 d . . . . .
N1 N 0.2811(3) 0.7575(3) 0.3277(2) 0.0181(12) Uani 1 1 d . . . . .
H1 H 0.2582 0.7763 0.3510 0.022 Uiso 1 1 calc R . . . .
N2 N 0.3149(3) 0.6897(3) 0.2735(2) 0.0202(12) Uani 1 1 d . . . . .
N3 N 0.4272(3) 0.7466(3) 0.2089(2) 0.0216(13) Uani 1 1 d . . . . .
C1 C 0.4822(4) 0.8457(4) 0.2776(3) 0.0228(15) Uani 1 1 d . . . . .
C2 C 0.4326(4) 0.8878(4) 0.3017(3) 0.0244(16) Uani 1 1 d . . . . .
H2 H 0.4209 0.9376 0.2911 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4033(4) 0.8436(4) 0.3442(3) 0.0212(15) Uani 1 1 d . . . . .
C4 C 0.4359(4) 0.7729(4) 0.3467(3) 0.0202(15) Uani 1 1 d . . . . .
H4 H 0.4271 0.7319 0.3713 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4838(4) 0.7745(4) 0.3062(3) 0.0230(16) Uani 1 1 d . . . . .
H5 H 0.5124 0.7345 0.2992 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6149(4) 0.9040(5) 0.2772(4) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.5903 0.9357 0.2970 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.6502 0.9278 0.2563 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.6370 0.8609 0.3003 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.5174(5) 0.9617(5) 0.1864(4) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.4861 0.9492 0.1632 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.5559 0.9819 0.1671 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.4922 0.9964 0.2035 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.5975(4) 0.8121(5) 0.2035(4) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.6126 0.7688 0.2292 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.6378 0.8297 0.1852 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.5659 0.8018 0.1794 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.3128(4) 0.9661(5) 0.3775(4) 0.0334(19) Uani 1 1 d . . . . .
H9A H 0.3426 0.9977 0.3567 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.2968 0.9846 0.4071 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.2729 0.9633 0.3572 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.4373(4) 0.8812(6) 0.4391(4) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.4629 0.8337 0.4508 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.4204 0.8997 0.4686 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.4678 0.9126 0.4190 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.3069(5) 0.8145(5) 0.4381(3) 0.037(2) Uani 1 1 d . . . . .
H11A H 0.2645 0.8155 0.4192 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.2951 0.8287 0.4701 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.3322 0.7664 0.4455 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.3061(4) 0.8780(4) 0.1676(3) 0.0224(15) Uani 1 1 d . . . . .
C13 C 0.2462(4) 0.8530(4) 0.1933(3) 0.0194(14) Uani 1 1 d . . . . .
H13 H 0.2218 0.8188 0.1844 0.023 Uiso 1 1 calc R . . . .
C14 C 0.2286(4) 0.8870(4) 0.2340(3) 0.0215(15) Uani 1 1 d . . . . .
C15 C 0.2783(4) 0.9349(4) 0.2330(3) 0.0236(16) Uani 1 1 d . . . . .
H15 H 0.2796 0.9653 0.2556 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3251(3) 0.9290(4) 0.1925(3) 0.0208(15) Uani 1 1 d . . . . .
H16 H 0.3629 0.9550 0.1835 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4283(4) 0.8746(5) 0.0930(3) 0.0301(18) Uani 1 1 d . . . . .
H17A H 0.4335 0.9225 0.0957 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.4414 0.8689 0.0587 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.4583 0.8401 0.1181 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.3208(5) 0.7690(4) 0.1016(3) 0.0294(17) Uani 1 1 d . . . . .
H18A H 0.3395 0.7349 0.1323 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.3439 0.7566 0.0716 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.2710 0.7678 0.0992 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.2813(5) 0.9239(5) 0.0551(3) 0.0332(19) Uani 1 1 d . . . . .
H19A H 0.2324 0.9210 0.0631 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.2916 0.9127 0.0219 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.2911 0.9719 0.0540 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.1143(4) 0.7967(5) 0.2709(3) 0.0290(17) Uani 1 1 d . . . . .
H20A H 0.1075 0.7914 0.2363 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.0705 0.7947 0.2894 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.1490 0.7584 0.2885 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.0824(4) 0.9550(5) 0.2297(4) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.0934 1.0010 0.2331 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.0352 0.9495 0.2417 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.0858 0.9524 0.1939 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.1480(4) 0.9003(6) 0.3327(4) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.1831 0.8653 0.3531 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.1028 0.8966 0.3490 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.1599 0.9479 0.3301 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.2862(4) 0.6936(4) 0.3177(3) 0.0214(15) Uani 1 1 d . . . . .
C24 C 0.2609(4) 0.6312(5) 0.3545(3) 0.0313(19) Uani 1 1 d . . . . .
H24A H 0.2151 0.6253 0.3425 0.038 Uiso 1 1 calc R . . . .
H24B H 0.2930 0.5880 0.3528 0.038 Uiso 1 1 calc R . . . .
C25 C 0.2543(5) 0.6361(4) 0.4096(3) 0.0299(18) Uani 1 1 d . . . . .
C26 C 0.1949(5) 0.6667(6) 0.4280(4) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.1562 0.6852 0.4061 0.056 Uiso 1 1 calc R . . . .
C27 C 0.1908(7) 0.6710(8) 0.4791(5) 0.069(4) Uani 1 1 d . . . . .
H27 H 0.1488 0.6904 0.4922 0.083 Uiso 1 1 calc R . . . .
C28 C 0.2479(8) 0.6470(7) 0.5102(5) 0.066(4) Uani 1 1 d . . . . .
H28 H 0.2456 0.6495 0.5450 0.080 Uiso 1 1 calc R . . . .
C29 C 0.3079(7) 0.6194(7) 0.4907(5) 0.062(3) Uani 1 1 d . . . . .
H29 H 0.3478 0.6043 0.5118 0.074 Uiso 1 1 calc R . . . .
C30 C 0.3116(6) 0.6131(6) 0.4418(4) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.3537 0.5929 0.4293 0.061 Uiso 1 1 calc R . . . .
C31 C 0.3266(4) 0.6220(4) 0.2607(3) 0.0215(15) Uani 1 1 d . . . . .
C32 C 0.3877(4) 0.5757(4) 0.2774(3) 0.0243(16) Uani 1 1 d . . . . .
C33 C 0.3980(4) 0.5099(4) 0.2658(3) 0.0251(16) Uani 1 1 d . . . . .
H33 H 0.4390 0.4786 0.2772 0.030 Uiso 1 1 calc R . . . .
C34 C 0.3499(4) 0.4885(4) 0.2381(3) 0.0291(17) Uani 1 1 d . . . . .
C35 C 0.2906(4) 0.5352(5) 0.2201(3) 0.0291(18) Uani 1 1 d . . . . .
H35 H 0.2577 0.5210 0.2006 0.035 Uiso 1 1 calc R . . . .
C36 C 0.2786(4) 0.6029(4) 0.2304(3) 0.0218(15) Uani 1 1 d . . . . .
C37 C 0.4419(4) 0.5973(4) 0.3083(3) 0.0274(17) Uani 1 1 d . . . . .
H37A H 0.4589 0.6400 0.2884 0.041 Uiso 1 1 calc GR . . . .
H37B H 0.4806 0.5589 0.3166 0.041 Uiso 1 1 calc GR . . . .
H37C H 0.4211 0.6069 0.3399 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.3628(5) 0.4171(5) 0.2262(4) 0.041(2) Uani 1 1 d . . . . .
H38A H 0.3861 0.4206 0.1933 0.062 Uiso 1 1 calc GR . . . .
H38B H 0.3187 0.3992 0.2247 0.062 Uiso 1 1 calc GR . . . .
H38C H 0.3922 0.3846 0.2528 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.2141(4) 0.6501(5) 0.2117(4) 0.0317(18) Uani 1 1 d . . . . .
H39A H 0.1844 0.6560 0.2407 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.1898 0.6291 0.1889 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.2254 0.6963 0.1932 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.4649(4) 0.7128(4) 0.1845(3) 0.0241(16) Uani 1 1 d . . . . .
C41 C 0.5075(4) 0.6772(4) 0.1576(3) 0.0263(17) Uani 1 1 d . . . . .
H41 H 0.5545 0.6847 0.1568 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4893(4) 0.6274(4) 0.1289(3) 0.0293(17) Uani 1 1 d . . . . .
C43 C 0.5369(5) 0.6036(6) 0.0949(4) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.5809 0.6196 0.0910 0.053 Uiso 1 1 calc R . . . .
C44 C 0.5205(6) 0.5567(6) 0.0667(4) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.5526 0.5431 0.0425 0.056 Uiso 1 1 calc R . . . .
C45 C 0.4585(6) 0.5299(6) 0.0735(4) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.4480 0.4971 0.0548 0.058 Uiso 1 1 calc R . . . .
C46 C 0.4112(5) 0.5521(5) 0.1084(4) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.3680 0.5345 0.1129 0.051 Uiso 1 1 calc R . . . .
C47 C 0.4260(4) 0.5987(5) 0.1362(3) 0.0298(18) Uani 1 1 d . . . . .
H47 H 0.3937 0.6118 0.1605 0.036 Uiso 1 1 calc R . . . .
U2 U 0.86703(2) 0.77790(2) 0.53913(2) 0.01909(6) Uani 1 1 d . . . . .
Si5 Si 0.86904(11) 0.87170(12) 0.37934(9) 0.0279(5) Uani 1 1 d . . . . .
Si6 Si 1.05826(11) 0.85704(14) 0.54225(9) 0.0335(5) Uani 1 1 d . . . . .
Si7 Si 0.65324(10) 0.85322(11) 0.52264(8) 0.0229(4) Uani 1 1 d . . . . .
Si8 Si 0.84998(11) 0.81626(12) 0.68548(8) 0.0250(4) Uani 1 1 d . . . . .
N4 N 0.8414(4) 0.6574(4) 0.5534(2) 0.0275(14) Uani 1 1 d . . . . .
N5 N 0.7912(3) 0.7375(3) 0.4885(2) 0.0220(13) Uani 1 1 d . . . . .
H5A H 0.7634 0.7602 0.4632 0.026 Uiso 1 1 calc R . . . .
N6 N 0.9392(3) 0.7179(4) 0.6055(3) 0.0275(14) Uani 1 1 d . . . . .
C48 C 0.9128(4) 0.8326(4) 0.4420(3) 0.0244(16) Uani 1 1 d . . . . .
C49 C 0.9404(4) 0.8711(5) 0.4736(3) 0.0278(17) Uani 1 1 d . . . . .
H49 H 0.9261 0.9199 0.4721 0.033 Uiso 1 1 calc R . . . .
C50 C 0.9905(4) 0.8291(5) 0.5069(3) 0.0335(19) Uani 1 1 d . . . . .
C51 C 0.9952(4) 0.7602(5) 0.4953(3) 0.0328(19) Uani 1 1 d . . . . .
H51 H 1.0254 0.7194 0.5115 0.039 Uiso 1 1 calc R . . . .
C52 C 0.9491(4) 0.7631(5) 0.4571(3) 0.0306(18) Uani 1 1 d . . . . .
H52 H 0.9425 0.7244 0.4428 0.037 Uiso 1 1 calc R . . . .
C53 C 0.9426(5) 0.8780(6) 0.3329(3) 0.039(2) Uani 1 1 d . . . . .
H53A H 0.9726 0.9106 0.3404 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.9243 0.8957 0.2982 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.9694 0.8311 0.3359 0.059 Uiso 1 1 calc GR . . . .
C54 C 0.8100(6) 0.8152(6) 0.3617(4) 0.043(2) Uani 1 1 d . . . . .
H54A H 0.8332 0.7664 0.3673 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.7970 0.8326 0.3258 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.7683 0.8166 0.3827 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.8203(5) 0.9606(5) 0.3786(4) 0.036(2) Uani 1 1 d . . . . .
H55A H 0.7850 0.9563 0.4052 0.054 Uiso 1 1 calc GR . . . .
H55B H 0.7979 0.9802 0.3453 0.054 Uiso 1 1 calc GR . . . .
H55C H 0.8523 0.9921 0.3848 0.054 Uiso 1 1 calc GR . . . .
C56 C 1.1229(5) 0.8901(7) 0.4922(4) 0.050(3) Uani 1 1 d . . . . .
H56A H 1.1451 0.8507 0.4781 0.075 Uiso 1 1 calc GR . . . .
H56B H 1.1582 0.9099 0.5076 0.075 Uiso 1 1 calc GR . . . .
H56C H 1.0991 0.9268 0.4648 0.075 Uiso 1 1 calc GR . . . .
C57 C 1.1031(5) 0.7820(6) 0.5915(4) 0.046(2) Uani 1 1 d . . . . .
H57A H 1.0697 0.7641 0.6172 0.069 Uiso 1 1 calc GR . . . .
H57B H 1.1398 0.7987 0.6078 0.069 Uiso 1 1 calc GR . . . .
H57C H 1.1234 0.7441 0.5754 0.069 Uiso 1 1 calc GR . . . .
C58 C 1.0219(5) 0.9313(5) 0.5712(4) 0.040(2) Uani 1 1 d . . . . .
H58A H 1.0001 0.9706 0.5447 0.060 Uiso 1 1 calc GR . . . .
H58B H 1.0592 0.9470 0.5875 0.060 Uiso 1 1 calc GR . . . .
H58C H 0.9874 0.9155 0.5966 0.060 Uiso 1 1 calc GR . . . .
C59 C 0.7393(4) 0.8549(4) 0.5518(3) 0.0224(15) Uani 1 1 d . . . . .
C60 C 0.7609(4) 0.8144(4) 0.6008(3) 0.0223(15) Uani 1 1 d . . . . .
H60 H 0.7394 0.7760 0.6197 0.027 Uiso 1 1 calc R . . . .
C61 C 0.8192(4) 0.8393(4) 0.6178(3) 0.0225(15) Uani 1 1 d . . . . .
C62 C 0.8349(4) 0.8943(4) 0.5772(3) 0.0242(16) Uani 1 1 d . . . . .
H62 H 0.8723 0.9206 0.5769 0.029 Uiso 1 1 calc R . . . .
C63 C 0.7868(4) 0.9046(4) 0.5371(3) 0.0245(16) Uani 1 1 d . . . . .
H63 H 0.7863 0.9389 0.5058 0.029 Uiso 1 1 calc R . . . .
C64 C 0.5949(4) 0.9298(5) 0.5373(4) 0.0314(18) Uani 1 1 d . . . . .
H64A H 0.5951 0.9265 0.5740 0.047 Uiso 1 1 calc GR . . . .
H64B H 0.5478 0.9291 0.5260 0.047 Uiso 1 1 calc GR . . . .
H64C H 0.6111 0.9740 0.5195 0.047 Uiso 1 1 calc GR . . . .
C65 C 0.6204(5) 0.7695(5) 0.5535(4) 0.035(2) Uani 1 1 d . . . . .
H65A H 0.6562 0.7295 0.5526 0.052 Uiso 1 1 calc GR . . . .
H65B H 0.5792 0.7649 0.5353 0.052 Uiso 1 1 calc GR . . . .
H65C H 0.6085 0.7699 0.5889 0.052 Uiso 1 1 calc GR . . . .
C66 C 0.6553(4) 0.8661(5) 0.4517(3) 0.0328(19) Uani 1 1 d . . . . .
H66A H 0.6909 0.8957 0.4377 0.049 Uiso 1 1 calc GR . . . .
H66B H 0.6101 0.8893 0.4374 0.049 Uiso 1 1 calc GR . . . .
H66C H 0.6661 0.8200 0.4429 0.049 Uiso 1 1 calc GR . . . .
C67 C 0.9432(5) 0.8221(6) 0.6923(4) 0.042(2) Uani 1 1 d . . . . .
H67A H 0.9703 0.7957 0.6700 0.063 Uiso 1 1 calc GR . . . .
H67B H 0.9578 0.8019 0.7277 0.063 Uiso 1 1 calc GR . . . .
H67C H 0.9508 0.8718 0.6827 0.063 Uiso 1 1 calc GR . . . .
C68 C 0.7994(5) 0.8852(6) 0.7157(3) 0.039(2) Uani 1 1 d . . . . .
H68A H 0.8192 0.9296 0.7055 0.059 Uiso 1 1 calc GR . . . .
H68B H 0.8018 0.8687 0.7528 0.059 Uiso 1 1 calc GR . . . .
H68C H 0.7511 0.8930 0.7045 0.059 Uiso 1 1 calc GR . . . .
C69 C 0.8291(5) 0.7267(5) 0.7184(4) 0.042(2) Uani 1 1 d . . . . .
H69A H 0.7789 0.7266 0.7176 0.062 Uiso 1 1 calc GR . . . .
H69B H 0.8451 0.7155 0.7538 0.062 Uiso 1 1 calc GR . . . .
H69C H 0.8522 0.6913 0.7010 0.062 Uiso 1 1 calc GR . . . .
C70 C 0.8047(4) 0.6685(4) 0.5114(3) 0.0223(15) Uani 1 1 d . . . . .
C71 C 0.7829(4) 0.6110(5) 0.4884(3) 0.0306(18) Uani 1 1 d . . . . .
H71A H 0.8178 0.5993 0.4634 0.037 Uiso 1 1 calc R . . . .
H71B H 0.7807 0.5678 0.5156 0.037 Uiso 1 1 calc R . . . .
C72 C 0.7131(4) 0.6340(4) 0.4625(3) 0.0281(17) Uani 1 1 d . . . . .
C73 C 0.7067(5) 0.6718(4) 0.4121(4) 0.0349(19) Uani 1 1 d . . . . .
H73 H 0.7471 0.6789 0.3922 0.042 Uiso 1 1 calc R . . . .
C74 C 0.6418(6) 0.6994(5) 0.3901(4) 0.047(3) Uani 1 1 d . . . . .
H74 H 0.6377 0.7247 0.3556 0.056 Uiso 1 1 calc R . . . .
C75 C 0.5844(6) 0.6891(6) 0.4193(4) 0.047(3) Uani 1 1 d . . . . .
H75 H 0.5403 0.7096 0.4051 0.057 Uiso 1 1 calc R . . . .
C76 C 0.5887(5) 0.6500(6) 0.4685(4) 0.046(2) Uani 1 1 d . . . . .
H76 H 0.5479 0.6413 0.4876 0.055 Uiso 1 1 calc R . . . .
C77 C 0.6534(5) 0.6234(5) 0.4900(4) 0.035(2) Uani 1 1 d . . . . .
H77 H 0.6567 0.5974 0.5244 0.042 Uiso 1 1 calc R . . . .
C78 C 0.8642(4) 0.5868(4) 0.5821(3) 0.0266(17) Uani 1 1 d . . . . .
C79 C 0.8275(5) 0.5575(4) 0.6256(3) 0.0284(17) Uani 1 1 d . . . . .
C80 C 0.8529(4) 0.4911(4) 0.6544(3) 0.0297(18) Uani 1 1 d . . . . .
H80 H 0.8290 0.4713 0.6841 0.036 Uiso 1 1 calc R . . . .
C81 C 0.9134(5) 0.4526(4) 0.6403(3) 0.0316(19) Uani 1 1 d . . . . .
C82 C 0.9471(5) 0.4809(5) 0.5975(4) 0.035(2) Uani 1 1 d . . . . .
H82 H 0.9876 0.4544 0.5877 0.042 Uiso 1 1 calc R . . . .
C83 C 0.9242(5) 0.5470(5) 0.5678(3) 0.0315(18) Uani 1 1 d . . . . .
C84 C 0.7616(5) 0.5986(5) 0.6408(4) 0.038(2) Uani 1 1 d . . . . .
H84A H 0.7724 0.6422 0.6488 0.058 Uiso 1 1 calc GR . . . .
H84B H 0.7418 0.5697 0.6707 0.058 Uiso 1 1 calc GR . . . .
H84C H 0.7283 0.6105 0.6126 0.058 Uiso 1 1 calc GR . . . .
C85 C 0.9631(5) 0.5779(5) 0.5205(4) 0.040(2) Uani 1 1 d . . . . .
H85A H 0.9361 0.5790 0.4902 0.059 Uiso 1 1 calc GR . . . .
H85B H 1.0079 0.5486 0.5196 0.059 Uiso 1 1 calc GR . . . .
H85C H 0.9706 0.6261 0.5210 0.059 Uiso 1 1 calc GR . . . .
C86 C 0.9401(5) 0.3797(5) 0.6720(4) 0.039(2) Uani 1 1 d . . . . .
H86A H 0.9092 0.3674 0.7009 0.059 Uiso 1 1 calc GR . . . .
H86B H 0.9867 0.3797 0.6845 0.059 Uiso 1 1 calc GR . . . .
H86C H 0.9415 0.3448 0.6511 0.059 Uiso 1 1 calc GR . . . .
C87 C 0.9668(4) 0.6690(5) 0.6356(3) 0.0314(18) Uani 1 1 d . . . . .
C88 C 0.9987(4) 0.6121(5) 0.6707(3) 0.0312(18) Uani 1 1 d . . . . .
H88 H 0.9834 0.6051 0.7049 0.037 Uiso 1 1 calc R . . . .
C89 C 1.0537(4) 0.5629(4) 0.6583(3) 0.0276(17) Uani 1 1 d . . . . .
C90 C 1.0756(4) 0.4989(5) 0.6936(4) 0.0331(19) Uani 1 1 d . . . . .
H90 H 1.0540 0.4897 0.7259 0.040 Uiso 1 1 calc R . . . .
C91 C 1.1274(5) 0.4490(5) 0.6824(4) 0.037(2) Uani 1 1 d . . . . .
H91 H 1.1411 0.4064 0.7071 0.045 Uiso 1 1 calc R . . . .
C92 C 1.1594(5) 0.4610(5) 0.6355(4) 0.043(2) Uani 1 1 d . . . . .
H92 H 1.1947 0.4266 0.6277 0.052 Uiso 1 1 calc R . . . .
C93 C 1.1395(5) 0.5236(6) 0.5999(4) 0.041(2) Uani 1 1 d . . . . .
H93 H 1.1608 0.5320 0.5674 0.049 Uiso 1 1 calc R . . . .
C94 C 1.0888(4) 0.5739(5) 0.6119(3) 0.0320(18) Uani 1 1 d . . . . .
H94 H 1.0773 0.6174 0.5878 0.038 Uiso 1 1 calc R . . . .
U3 U 0.35772(2) 0.77440(2) 0.76529(2) 0.01613(6) Uani 1 1 d . . . . .
Si9 Si 0.34258(10) 0.84455(11) 0.60815(8) 0.0214(4) Uani 1 1 d . . . . .
Si10 Si 0.14755(10) 0.85558(11) 0.77170(8) 0.0225(4) Uani 1 1 d . . . . .
Si11 Si 0.55480(11) 0.85009(12) 0.74092(9) 0.0271(5) Uani 1 1 d . . . . .
Si12 Si 0.36558(11) 0.84063(13) 0.90533(9) 0.0296(5) Uani 1 1 d . . . . .
N7 N 0.3155(3) 0.6615(3) 0.7736(2) 0.0207(13) Uani 1 1 d . . . . .
N8 N 0.2832(3) 0.7258(3) 0.8307(2) 0.0193(12) Uani 1 1 d . . . . .
H8 H 0.2607 0.7434 0.8546 0.023 Uiso 1 1 calc R . . . .
N9 N 0.4284(3) 0.7209(4) 0.7111(2) 0.0222(13) Uani 1 1 d . . . . .
C95 C 0.3113(3) 0.8570(4) 0.6723(3) 0.0195(14) Uani 1 1 d . . . . .
C96 C 0.2510(4) 0.8311(4) 0.6954(3) 0.0217(15) Uani 1 1 d . . . . .
H96 H 0.2265 0.7987 0.6842 0.026 Uiso 1 1 calc R . . . .
C97 C 0.2326(4) 0.8615(4) 0.7385(3) 0.0213(15) Uani 1 1 d . . . . .
C98 C 0.2826(4) 0.9076(4) 0.7412(3) 0.0261(17) Uani 1 1 d . . . . .
H98 H 0.2841 0.9352 0.7657 0.031 Uiso 1 1 calc R . . . .
C99 C 0.3296(4) 0.9040(4) 0.7004(3) 0.0209(15) Uani 1 1 d . . . . .
H99 H 0.3678 0.9297 0.6932 0.025 Uiso 1 1 calc R . . . .
C100 C 0.4363(4) 0.8510(5) 0.5975(3) 0.0323(19) Uani 1 1 d . . . . .
H10D H 0.4448 0.8993 0.5968 0.048 Uiso 1 1 calc GR . . . .
H10E H 0.4501 0.8393 0.5650 0.048 Uiso 1 1 calc GR . . . .
H10F H 0.4633 0.8179 0.6252 0.048 Uiso 1 1 calc GR . . . .
C101 C 0.2938(5) 0.9185(4) 0.5597(3) 0.0306(18) Uani 1 1 d . . . . .
H10G H 0.2441 0.9206 0.5667 0.046 Uiso 1 1 calc GR . . . .
H10H H 0.3028 0.9100 0.5256 0.046 Uiso 1 1 calc GR . . . .
H10I H 0.3090 0.9634 0.5615 0.046 Uiso 1 1 calc GR . . . .
C102 C 0.3201(4) 0.7594(5) 0.5979(3) 0.0286(17) Uani 1 1 d . . . . .
H10J H 0.3454 0.7198 0.6224 0.043 Uiso 1 1 calc GR . . . .
H10K H 0.3327 0.7552 0.5632 0.043 Uiso 1 1 calc GR . . . .
H10L H 0.2703 0.7584 0.6025 0.043 Uiso 1 1 calc GR . . . .
C103 C 0.0859(4) 0.9286(5) 0.7344(4) 0.041(2) Uani 1 1 d . . . . .
H10M H 0.1010 0.9740 0.7350 0.062 Uiso 1 1 calc GR . . . .
H10N H 0.0398 0.9267 0.7493 0.062 Uiso 1 1 calc GR . . . .
H10O H 0.0844 0.9236 0.6992 0.062 Uiso 1 1 calc GR . . . .
C104 C 0.1167(4) 0.7709(4) 0.7704(3) 0.0286(17) Uani 1 1 d . . . . .
H10P H 0.1150 0.7662 0.7351 0.043 Uiso 1 1 calc GR . . . .
H10Q H 0.0704 0.7703 0.7852 0.043 Uiso 1 1 calc GR . . . .
H10R H 0.1485 0.7315 0.7901 0.043 Uiso 1 1 calc GR . . . .
C105 C 0.1497(5) 0.8666(6) 0.8379(4) 0.037(2) Uani 1 1 d . . . . .
H10S H 0.1830 0.8290 0.8579 0.056 Uiso 1 1 calc GR . . . .
H10T H 0.1037 0.8639 0.8530 0.056 Uiso 1 1 calc GR . . . .
H10U H 0.1636 0.9127 0.8379 0.056 Uiso 1 1 calc GR . . . .
C106 C 0.4855(4) 0.8134(4) 0.7828(3) 0.0223(15) Uani 1 1 d . . . . .
C107 C 0.4363(4) 0.8535(5) 0.8083(3) 0.0255(16) Uani 1 1 d . . . . .
H107 H 0.4241 0.9033 0.7986 0.031 Uiso 1 1 calc R . . . .
C108 C 0.4078(4) 0.8083(4) 0.8505(3) 0.0233(16) Uani 1 1 d . . . . .
C109 C 0.4406(4) 0.7381(5) 0.8511(3) 0.0255(16) Uani 1 1 d . . . . .
H109 H 0.4329 0.6964 0.8753 0.031 Uiso 1 1 calc R . . . .
C110 C 0.4860(4) 0.7418(4) 0.8098(3) 0.0233(16) Uani 1 1 d . . . . .
H110 H 0.5132 0.7022 0.8010 0.028 Uiso 1 1 calc R . . . .
C111 C 0.6003(4) 0.7862(5) 0.7061(4) 0.038(2) Uani 1 1 d . . . . .
H11D H 0.6228 0.7446 0.7305 0.056 Uiso 1 1 calc GR . . . .
H11E H 0.6354 0.8085 0.6839 0.056 Uiso 1 1 calc GR . . . .
H11F H 0.5670 0.7717 0.6855 0.056 Uiso 1 1 calc GR . . . .
C112 C 0.6168(5) 0.8712(5) 0.7846(4) 0.039(2) Uani 1 1 d . . . . .
H11G H 0.5913 0.8977 0.8075 0.059 Uiso 1 1 calc GR . . . .
H11H H 0.6495 0.9000 0.7646 0.059 Uiso 1 1 calc GR . . . .
H11I H 0.6420 0.8272 0.8046 0.059 Uiso 1 1 calc GR . . . .
C113 C 0.5202(4) 0.9327(5) 0.6955(4) 0.033(2) Uani 1 1 d . . . . .
H11J H 0.4914 0.9217 0.6700 0.050 Uiso 1 1 calc GR . . . .
H11K H 0.5586 0.9559 0.6786 0.050 Uiso 1 1 calc GR . . . .
H11L H 0.4922 0.9643 0.7138 0.050 Uiso 1 1 calc GR . . . .
C114 C 0.4393(5) 0.8495(7) 0.9460(4) 0.050(3) Uani 1 1 d . . . . .
H11M H 0.4671 0.8031 0.9579 0.075 Uiso 1 1 calc GR . . . .
H11N H 0.4209 0.8674 0.9754 0.075 Uiso 1 1 calc GR . . . .
H11O H 0.4684 0.8825 0.9260 0.075 Uiso 1 1 calc GR . . . .
C115 C 0.3135(5) 0.9297(6) 0.8834(4) 0.039(2) Uani 1 1 d . . . . .
H11P H 0.3405 0.9603 0.8590 0.058 Uiso 1 1 calc GR . . . .
H11Q H 0.3019 0.9506 0.9127 0.058 Uiso 1 1 calc GR . . . .
H11R H 0.2709 0.9247 0.8670 0.058 Uiso 1 1 calc GR . . . .
C116 C 0.3112(6) 0.7763(6) 0.9442(4) 0.044(2) Uani 1 1 d . . . . .
H11S H 0.2692 0.7763 0.9251 0.066 Uiso 1 1 calc GR . . . .
H11T H 0.2985 0.7902 0.9762 0.066 Uiso 1 1 calc GR . . . .
H11U H 0.3376 0.7287 0.9516 0.066 Uiso 1 1 calc GR . . . .
C117 C 0.2870(4) 0.6632(4) 0.8191(3) 0.0193(14) Uani 1 1 d . . . . .
C118 C 0.2614(5) 0.5993(5) 0.8538(3) 0.0312(18) Uani 1 1 d . . . . .
H11V H 0.2194 0.5897 0.8384 0.037 Uiso 1 1 calc R . . . .
H11W H 0.2972 0.5577 0.8553 0.037 Uiso 1 1 calc R . . . .
C119 C 0.2451(5) 0.6062(4) 0.9065(3) 0.0302(18) Uani 1 1 d . . . . .
C120 C 0.2947(6) 0.5821(5) 0.9448(4) 0.045(2) Uani 1 1 d . . . . .
H120 H 0.3389 0.5604 0.9370 0.054 Uiso 1 1 calc R . . . .
C121 C 0.2807(9) 0.5893(7) 0.9944(5) 0.073(4) Uani 1 1 d . . . . .
H121 H 0.3156 0.5738 1.0200 0.088 Uiso 1 1 calc R . . . .
C122 C 0.2162(10) 0.6190(8) 1.0059(5) 0.078(5) Uani 1 1 d . . . . .
H122 H 0.2059 0.6221 1.0400 0.093 Uiso 1 1 calc R . . . .
C123 C 0.1668(8) 0.6442(8) 0.9690(7) 0.080(5) Uani 1 1 d . . . . .
H123 H 0.1228 0.6662 0.9771 0.096 Uiso 1 1 calc R . . . .
C124 C 0.1815(5) 0.6373(6) 0.9187(5) 0.052(3) Uani 1 1 d . . . . .
H124 H 0.1469 0.6544 0.8931 0.063 Uiso 1 1 calc R . . . .
C125 C 0.3271(4) 0.5953(4) 0.7588(3) 0.0229(15) Uani 1 1 d . . . . .
C126 C 0.3869(4) 0.5472(4) 0.7750(3) 0.0255(16) Uani 1 1 d . . . . .
C127 C 0.3957(5) 0.4836(4) 0.7612(3) 0.0316(18) Uani 1 1 d . . . . .
H127 H 0.4360 0.4511 0.7725 0.038 Uiso 1 1 calc R . . . .
C128 C 0.3468(5) 0.4646(5) 0.7306(3) 0.0307(18) Uani 1 1 d . . . . .
C129 C 0.2889(4) 0.5136(5) 0.7146(3) 0.0307(18) Uani 1 1 d . . . . .
H129 H 0.2554 0.5023 0.6940 0.037 Uiso 1 1 calc R . . . .
C130 C 0.2783(4) 0.5794(4) 0.7278(3) 0.0242(16) Uani 1 1 d . . . . .
C131 C 0.4406(5) 0.5657(5) 0.8071(3) 0.0313(18) Uani 1 1 d . . . . .
H13A H 0.4585 0.6085 0.7884 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.4785 0.5265 0.8149 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.4194 0.5741 0.8389 0.047 Uiso 1 1 calc GR . . . .
C132 C 0.2146(4) 0.6307(5) 0.7091(4) 0.0320(18) Uani 1 1 d . . . . .
H13D H 0.1866 0.6396 0.7382 0.048 Uiso 1 1 calc GR . . . .
H13E H 0.1875 0.6107 0.6873 0.048 Uiso 1 1 calc GR . . . .
H13F H 0.2282 0.6753 0.6895 0.048 Uiso 1 1 calc GR . . . .
C133 C 0.3577(5) 0.3946(5) 0.7169(4) 0.042(2) Uani 1 1 d . . . . .
H13G H 0.3794 0.3995 0.6834 0.063 Uiso 1 1 calc GR . . . .
H13H H 0.3131 0.3775 0.7160 0.063 Uiso 1 1 calc GR . . . .
H13I H 0.3879 0.3608 0.7423 0.063 Uiso 1 1 calc GR . . . .
C134 C 0.4651(4) 0.6880(4) 0.6859(3) 0.0215(15) Uani 1 1 d . . . . .
C135 C 0.5077(4) 0.6538(5) 0.6578(3) 0.0288(17) Uani 1 1 d . . . . .
H135 H 0.5542 0.6633 0.6553 0.035 Uiso 1 1 calc R . . . .
C136 C 0.4893(4) 0.6031(4) 0.6305(3) 0.0272(17) Uani 1 1 d . . . . .
C137 C 0.5374(5) 0.5758(5) 0.5977(4) 0.038(2) Uani 1 1 d . . . . .
H137 H 0.5822 0.5900 0.5944 0.046 Uiso 1 1 calc R . . . .
C138 C 0.5209(6) 0.5290(5) 0.5704(4) 0.044(2) Uani 1 1 d . . . . .
H138 H 0.5538 0.5125 0.5478 0.053 Uiso 1 1 calc R . . . .
C139 C 0.4568(6) 0.5061(5) 0.5755(4) 0.047(3) Uani 1 1 d . . . . .
H139 H 0.4460 0.4730 0.5572 0.056 Uiso 1 1 calc R . . . .
C140 C 0.4084(5) 0.5318(5) 0.6076(4) 0.038(2) Uani 1 1 d . . . . .
H140 H 0.3641 0.5165 0.6109 0.045 Uiso 1 1 calc R . . . .
C141 C 0.4237(5) 0.5793(5) 0.6349(3) 0.0317(18) Uani 1 1 d . . . . .
H141 H 0.3899 0.5962 0.6568 0.038 Uiso 1 1 calc R . . . .
U4 U 0.13900(2) 0.22746(2) 0.95418(2) 0.02369(7) Uani 1 1 d . . . . .
Si13 Si 0.14762(11) 0.16023(12) 0.81582(8) 0.0260(4) Uani 1 1 d . . . . .
Si14 Si 0.34787(11) 0.13238(13) 0.97431(8) 0.0288(5) Uani 1 1 d . . . . .
Si15 Si -0.06265(13) 0.16733(19) 0.96054(11) 0.0472(7) Uani 1 1 d . . . . .
Si16 Si 0.13710(12) 0.16036(15) 1.11511(9) 0.0356(5) Uani 1 1 d . . . . .
N10 N 0.1626(4) 0.3488(4) 0.9357(3) 0.0374(17) Uani 1 1 d . . . . .
N11 N 0.2259(4) 0.2688(4) 0.9956(3) 0.0301(15) Uani 1 1 d . . . . .
H11 H 0.2545 0.2474 1.0208 0.036 Uiso 1 1 calc R . . . .
N12 N 0.0710(4) 0.2799(4) 0.8832(3) 0.0342(16) Uani 1 1 d . . . . .
C142 C 0.1783(4) 0.1484(4) 0.8825(3) 0.0227(15) Uani 1 1 d . . . . .
C143 C 0.2397(4) 0.1701(4) 0.8970(3) 0.0226(15) Uani 1 1 d . . . . .
H143 H 0.2643 0.2039 0.8757 0.027 Uiso 1 1 calc R . . . .
C144 C 0.2593(4) 0.1350(5) 0.9476(3) 0.0259(17) Uani 1 1 d . . . . .
C145 C 0.2070(4) 0.0929(5) 0.9663(3) 0.0285(18) Uani 1 1 d . . . . .
H145 H 0.2049 0.0643 0.9998 0.034 Uiso 1 1 calc R . . . .
C146 C 0.1586(4) 0.1003(4) 0.9273(3) 0.0265(17) Uani 1 1 d . . . . .
H146 H 0.1188 0.0769 0.9301 0.032 Uiso 1 1 calc R . . . .
C147 C 0.0536(4) 0.1550(6) 0.8112(3) 0.035(2) Uani 1 1 d . . . . .
H14A H 0.0443 0.1075 0.8283 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.0400 0.1649 0.7753 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.0271 0.1899 0.8276 0.052 Uiso 1 1 calc GR . . . .
C148 C 0.1968(5) 0.0838(5) 0.7939(4) 0.039(2) Uani 1 1 d . . . . .
H14D H 0.2465 0.0851 0.7966 0.059 Uiso 1 1 calc GR . . . .
H14E H 0.1847 0.0869 0.7584 0.059 Uiso 1 1 calc GR . . . .
H14F H 0.1850 0.0395 0.8152 0.059 Uiso 1 1 calc GR . . . .
C149 C 0.1695(6) 0.2443(5) 0.7744(3) 0.040(2) Uani 1 1 d . . . . .
H14G H 0.1481 0.2843 0.7880 0.060 Uiso 1 1 calc GR . . . .
H14H H 0.1520 0.2493 0.7399 0.060 Uiso 1 1 calc GR . . . .
H14I H 0.2198 0.2434 0.7734 0.060 Uiso 1 1 calc GR . . . .
C150 C 0.3504(5) 0.1239(6) 1.0444(3) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.3344 0.1700 1.0520 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.3978 0.1077 1.0569 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.3202 0.0897 1.0611 0.056 Uiso 1 1 calc GR . . . .
C151 C 0.4017(5) 0.0519(6) 0.9609(4) 0.039(2) Uani 1 1 d . . . . .
H15D H 0.3817 0.0096 0.9782 0.058 Uiso 1 1 calc GR . . . .
H15E H 0.4489 0.0489 0.9734 0.058 Uiso 1 1 calc GR . . . .
H15F H 0.4025 0.0551 0.9242 0.058 Uiso 1 1 calc GR . . . .
C152 C 0.3852(5) 0.2123(6) 0.9389(4) 0.038(2) Uani 1 1 d . . . . .
H15G H 0.3910 0.2105 0.9031 0.056 Uiso 1 1 calc GR . . . .
H15H H 0.4302 0.2134 0.9537 0.056 Uiso 1 1 calc GR . . . .
H15I H 0.3538 0.2550 0.9414 0.056 Uiso 1 1 calc GR . . . .
C153 C 0.0107(4) 0.1976(7) 0.9902(4) 0.043(3) Uani 1 1 d . . . . .
C154 C 0.0582(4) 0.1522(6) 1.0256(3) 0.035(2) Uani 1 1 d . . . . .
H154 H 0.0667 0.1022 1.0304 0.042 Uiso 1 1 calc R . . . .
C155 C 0.0920(4) 0.1927(5) 1.0533(3) 0.0293(18) Uani 1 1 d . . . . .
C156 C 0.0639(5) 0.2652(5) 1.0326(4) 0.036(2) Uani 1 1 d . . . . .
H156 H 0.0763 0.3048 1.0432 0.043 Uiso 1 1 calc R . . . .
C157 C 0.0150(5) 0.2685(6) 0.9942(3) 0.040(2) Uani 1 1 d . . . . .
H157 H -0.0106 0.3103 0.9745 0.048 Uiso 1 1 calc R . . . .
C158 C -0.1029(6) 0.2387(9) 0.9072(5) 0.070(4) Uani 1 1 d . . . . .
H15J H -0.1250 0.2787 0.9206 0.104 Uiso 1 1 calc GR . . . .
H15K H -0.1376 0.2205 0.8901 0.104 Uiso 1 1 calc GR . . . .
H15L H -0.0671 0.2545 0.8827 0.104 Uiso 1 1 calc GR . . . .
C159 C -0.0367(6) 0.0835(7) 0.9379(4) 0.058(3) Uani 1 1 d . . . . .
H15M H -0.0027 0.0918 0.9106 0.087 Uiso 1 1 calc GR . . . .
H15N H -0.0775 0.0689 0.9252 0.087 Uiso 1 1 calc GR . . . .
H15O H -0.0162 0.0461 0.9663 0.087 Uiso 1 1 calc GR . . . .
C160 C -0.1278(6) 0.1483(10) 1.0126(5) 0.075(4) Uani 1 1 d . . . . .
H16A H -0.1094 0.1061 1.0382 0.112 Uiso 1 1 calc GR . . . .
H16B H -0.1707 0.1402 0.9982 0.112 Uiso 1 1 calc GR . . . .
H16C H -0.1374 0.1888 1.0285 0.112 Uiso 1 1 calc GR . . . .
C161 C 0.1831(5) 0.0687(6) 1.1197(4) 0.046(3) Uani 1 1 d . . . . .
H16D H 0.1500 0.0378 1.1144 0.069 Uiso 1 1 calc GR . . . .
H16E H 0.2044 0.0506 1.1535 0.069 Uiso 1 1 calc GR . . . .
H16F H 0.2191 0.0697 1.0937 0.069 Uiso 1 1 calc GR . . . .
C162 C 0.0661(5) 0.1583(6) 1.1632(4) 0.046(3) Uani 1 1 d . . . . .
H16G H 0.0408 0.2060 1.1597 0.068 Uiso 1 1 calc GR . . . .
H16H H 0.0860 0.1415 1.1975 0.068 Uiso 1 1 calc GR . . . .
H16I H 0.0343 0.1263 1.1576 0.068 Uiso 1 1 calc GR . . . .
C163 C 0.1972(6) 0.2212(7) 1.1271(4) 0.054(3) Uani 1 1 d . . . . .
H16J H 0.2381 0.2177 1.1055 0.082 Uiso 1 1 calc GR . . . .
H16K H 0.2114 0.2080 1.1629 0.082 Uiso 1 1 calc GR . . . .
H16L H 0.1736 0.2700 1.1191 0.082 Uiso 1 1 calc GR . . . .
C164 C 0.2166(5) 0.3364(5) 0.9674(3) 0.0319(18) Uani 1 1 d . . . . .
C165 C 0.2650(5) 0.3903(6) 0.9697(4) 0.040(2) Uani 1 1 d . . . . .
H16M H 0.3002 0.3896 0.9427 0.048 Uiso 1 1 calc R . . . .
H16N H 0.2380 0.4382 0.9629 0.048 Uiso 1 1 calc R . . . .
C166 C 0.3009(5) 0.3761(5) 1.0204(4) 0.038(2) Uani 1 1 d . . . . .
C167 C 0.3630(5) 0.3302(6) 1.0298(4) 0.048(3) Uani 1 1 d . . . . .
H167 H 0.3842 0.3102 1.0034 0.058 Uiso 1 1 calc R . . . .
C168 C 0.3939(5) 0.3137(7) 1.0777(5) 0.054(3) Uani 1 1 d . . . . .
H168 H 0.4361 0.2824 1.0839 0.065 Uiso 1 1 calc R . . . .
C169 C 0.3642(6) 0.3422(7) 1.1152(5) 0.057(3) Uani 1 1 d . . . . .
H169 H 0.3849 0.3301 1.1480 0.069 Uiso 1 1 calc R . . . .
C170 C 0.3041(6) 0.3885(8) 1.1060(5) 0.064(4) Uani 1 1 d . . . . .
H170 H 0.2838 0.4089 1.1325 0.077 Uiso 1 1 calc R . . . .
C171 C 0.2722(5) 0.4063(6) 1.0578(4) 0.049(3) Uani 1 1 d . . . . .
H171 H 0.2310 0.4391 1.0515 0.059 Uiso 1 1 calc R . . . .
C172 C 0.1397(5) 0.4192(5) 0.9050(4) 0.041(2) Uani 1 1 d . . . . .
C173 C 0.0969(6) 0.4660(5) 0.9273(4) 0.049(3) Uani 1 1 d . . . . .
C174 C 0.0659(6) 0.5289(6) 0.8946(5) 0.057(3) Uani 1 1 d . . . . .
H174 H 0.0350 0.5614 0.9085 0.068 Uiso 1 1 calc R . . . .
C175 C 0.0792(5) 0.5450(5) 0.8430(5) 0.048(3) Uani 1 1 d . . . . .
C176 C 0.1276(6) 0.4992(6) 0.8248(4) 0.050(3) Uani 1 1 d . . . . .
H176 H 0.1398 0.5113 0.7899 0.061 Uiso 1 1 calc R . . . .
C177 C 0.1597(5) 0.4360(6) 0.8550(4) 0.041(2) Uani 1 1 d . . . . .
C178 C 0.0788(7) 0.4508(6) 0.9826(5) 0.058(3) Uani 1 1 d . . . . .
H17D H 0.0366 0.4284 0.9877 0.087 Uiso 1 1 calc GR . . . .
H17E H 0.0713 0.4951 0.9941 0.087 Uiso 1 1 calc GR . . . .
H17F H 0.1168 0.4189 1.0022 0.087 Uiso 1 1 calc GR . . . .
C179 C 0.0414(7) 0.6115(6) 0.8086(5) 0.065(4) Uani 1 1 d . . . . .
H17G H -0.0072 0.6056 0.8052 0.098 Uiso 1 1 calc GR . . . .
H17H H 0.0630 0.6195 0.7750 0.098 Uiso 1 1 calc GR . . . .
H17I H 0.0439 0.6521 0.8235 0.098 Uiso 1 1 calc GR . . . .
C180 C 0.2138(7) 0.3876(7) 0.8335(4) 0.059(3) Uani 1 1 d . . . . .
H18D H 0.2582 0.3841 0.8507 0.088 Uiso 1 1 calc GR . . . .
H18E H 0.2188 0.4070 0.7970 0.088 Uiso 1 1 calc GR . . . .
H18F H 0.1994 0.3406 0.8390 0.088 Uiso 1 1 calc GR . . . .
C181 C 0.0399(5) 0.3200(5) 0.8500(3) 0.0338(19) Uani 1 1 d . . . . .
C182 C 0.0020(4) 0.3673(5) 0.8127(3) 0.0312(18) Uani 1 1 d . . . . .
H182 H 0.0083 0.3616 0.7788 0.037 Uiso 1 1 calc R . . . .
C183 C -0.0474(4) 0.4259(5) 0.8211(3) 0.0325(18) Uani 1 1 d . . . . .
C184 C -0.0636(6) 0.4369(6) 0.8685(4) 0.049(3) Uani 1 1 d . . . . .
H184 H -0.0431 0.4037 0.8974 0.059 Uiso 1 1 calc R . . . .
C185 C -0.1086(7) 0.4941(7) 0.8759(5) 0.062(3) Uani 1 1 d . . . . .
H185 H -0.1188 0.5000 0.9094 0.074 Uiso 1 1 calc R . . . .
C186 C -0.1389(5) 0.5432(6) 0.8341(5) 0.047(3) Uani 1 1 d . . . . .
H186 H -0.1696 0.5832 0.8389 0.057 Uiso 1 1 calc R . . . .
C187 C -0.1248(4) 0.5341(5) 0.7864(4) 0.038(2) Uani 1 1 d . . . . .
H187 H -0.1458 0.5674 0.7578 0.045 Uiso 1 1 calc R . . . .
C188 C -0.0793(4) 0.4752(5) 0.7796(4) 0.0314(19) Uani 1 1 d . . . . .
H188 H -0.0698 0.4688 0.7462 0.038 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 2.369(5) . ?
U1 N2 2.410(6) . ?
U1 N3 2.316(6) . ?
U1 C1 2.800(7) . ?
U1 C3 2.772(7) . ?
U1 C4 2.733(7) . ?
U1 C5 2.747(8) . ?
U1 C12 2.738(8) . ?
U1 C13 2.769(7) . ?
U1 C14 2.789(8) . ?
U1 C15 2.757(8) . ?
U1 C16 2.727(8) . ?
Si1 C1 1.859(7) . ?
Si1 C6 1.867(10) . ?
Si1 C7 1.876(10) . ?
Si1 C8 1.858(8) . ?
Si2 C3 1.870(7) . ?
Si2 C9 1.851(9) . ?
Si2 C10 1.869(9) . ?
Si2 C11 1.868(9) . ?
Si3 C12 1.873(8) . ?
Si3 C17 1.871(8) . ?
Si3 C18 1.866(8) . ?
Si3 C19 1.863(9) . ?
Si4 C14 1.869(7) . ?
Si4 C20 1.857(9) . ?
Si4 C21 1.858(9) . ?
Si4 C22 1.852(10) . ?
N1 H1 0.8800 . ?
N1 C23 1.333(10) . ?
N2 C23 1.320(10) . ?
N2 C31 1.433(9) . ?
N3 C40 1.208(10) . ?
C1 C2 1.426(11) . ?
C1 C5 1.430(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.429(11) . ?
C3 C4 1.431(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(11) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.432(10) . ?
C12 C16 1.419(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.423(10) . ?
C14 C15 1.437(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.423(10) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(12) . ?
C25 C26 1.368(13) . ?
C25 C30 1.393(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.353(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.411(11) . ?
C31 C36 1.403(11) . ?
C32 C33 1.384(11) . ?
C32 C37 1.527(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(12) . ?
C34 C35 1.395(13) . ?
C34 C38 1.494(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(11) . ?
C36 C39 1.480(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.321(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.463(12) . ?
C42 C43 1.398(12) . ?
C42 C47 1.419(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(13) . ?
C47 H47 0.9500 . ?
U2 N4 2.425(7) . ?
U2 N5 2.371(6) . ?
U2 N6 2.299(7) . ?
U2 C48 2.771(8) . ?
U2 C49 2.762(8) . ?
U2 C50 2.783(8) . ?
U2 C51 2.752(8) . ?
U2 C52 2.747(8) . ?
U2 C60 2.745(7) . ?
U2 C61 2.756(8) . ?
U2 C62 2.704(8) . ?
U2 C63 2.737(8) . ?
Si5 C48 1.866(9) . ?
Si5 C53 1.880(8) . ?
Si5 C54 1.847(10) . ?
Si5 C55 1.863(10) . ?
Si6 C50 1.862(9) . ?
Si6 C56 1.892(9) . ?
Si6 C57 1.872(11) . ?
Si6 C58 1.855(11) . ?
Si7 C59 1.883(8) . ?
Si7 C64 1.867(9) . ?
Si7 C65 1.854(9) . ?
Si7 C66 1.875(8) . ?
Si8 C61 1.873(8) . ?
Si8 C67 1.857(9) . ?
Si8 C68 1.887(9) . ?
Si8 C69 1.871(10) . ?
N4 C70 1.317(10) . ?
N4 C78 1.438(11) . ?
N5 H5A 0.8800 . ?
N5 C70 1.344(10) . ?
N6 C87 1.180(12) . ?
C48 C49 1.423(12) . ?
C48 C52 1.420(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(13) . ?
C50 C51 1.447(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(13) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.419(11) . ?
C59 C63 1.423(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.426(11) . ?
C61 C62 1.410(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.413(11) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.520(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.511(12) . ?
C72 C73 1.393(13) . ?
C72 C77 1.381(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.397(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.363(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(16) . ?
C76 H76 0.9500 . ?
C76 C77 1.386(14) . ?
C77 H77 0.9500 . ?
C78 C79 1.409(12) . ?
C78 C83 1.410(13) . ?
C79 C80 1.386(12) . ?
C79 C84 1.519(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.403(13) . ?
C81 C82 1.358(13) . ?
C81 C86 1.518(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.380(12) . ?
C83 C85 1.517(13) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.372(13) . ?
C88 H88 0.9500 . ?
C88 C89 1.427(12) . ?
C89 C90 1.410(12) . ?
C89 C94 1.399(12) . ?
C90 H90 0.9500 . ?
C90 C91 1.385(14) . ?
C91 H91 0.9500 . ?
C91 C92 1.383(15) . ?
C92 H92 0.9500 . ?
C92 C93 1.389(15) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(13) . ?
C94 H94 0.9500 . ?
U3 N7 2.429(6) . ?
U3 N8 2.371(6) . ?
U3 N9 2.313(6) . ?
U3 C95 2.755(7) . ?
U3 C96 2.783(8) . ?
U3 C97 2.789(8) . ?
U3 C98 2.756(8) . ?
U3 C99 2.729(8) . ?
U3 C107 2.775(8) . ?
U3 C108 2.775(8) . ?
U3 C109 2.760(7) . ?
U3 C110 2.737(8) . ?
Si9 C95 1.880(7) . ?
Si9 C100 1.863(8) . ?
Si9 C101 1.879(9) . ?
Si9 C102 1.867(8) . ?
Si10 C97 1.871(7) . ?
Si10 C103 1.853(10) . ?
Si10 C104 1.851(9) . ?
Si10 C105 1.853(9) . ?
Si11 C106 1.856(7) . ?
Si11 C111 1.853(9) . ?
Si11 C112 1.862(10) . ?
Si11 C113 1.847(10) . ?
Si12 C108 1.871(8) . ?
Si12 C114 1.885(10) . ?
Si12 C115 1.869(11) . ?
Si12 C116 1.878(9) . ?
N7 C117 1.342(10) . ?
N7 C125 1.431(10) . ?
N8 H8 0.8800 . ?
N8 C117 1.327(10) . ?
N9 C134 1.200(10) . ?
C95 C96 1.421(10) . ?
C95 C99 1.406(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.442(10) . ?
C97 C98 1.434(11) . ?
C98 H98 0.9500 . ?
C98 C99 1.423(10) . ?
C99 H99 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
C104 H10P 0.9800 . ?
C104 H10Q 0.9800 . ?
C104 H10R 0.9800 . ?
C105 H10S 0.9800 . ?
C105 H10T 0.9800 . ?
C105 H10U 0.9800 . ?
C106 C107 1.422(10) . ?
C106 C110 1.424(11) . ?
C107 H107 0.9500 . ?
C107 C108 1.424(12) . ?
C108 C109 1.431(12) . ?
C109 H109 0.9500 . ?
C109 C110 1.402(11) . ?
C110 H110 0.9500 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C117 C118 1.519(10) . ?
C118 H11V 0.9900 . ?
C118 H11W 0.9900 . ?
C118 C119 1.484(12) . ?
C119 C120 1.390(14) . ?
C119 C124 1.371(14) . ?
C120 H120 0.9500 . ?
C120 C121 1.396(17) . ?
C121 H121 0.9500 . ?
C121 C122 1.37(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.36(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.414(19) . ?
C124 H124 0.9500 . ?
C125 C126 1.407(11) . ?
C125 C130 1.396(11) . ?
C126 C127 1.369(12) . ?
C126 C131 1.509(12) . ?
C127 H127 0.9500 . ?
C127 C128 1.420(13) . ?
C128 C129 1.386(13) . ?
C128 C133 1.487(12) . ?
C129 H129 0.9500 . ?
C129 C130 1.404(11) . ?
C130 C132 1.506(12) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C135 1.329(11) . ?
C135 H135 0.9500 . ?
C135 C136 1.452(12) . ?
C136 C137 1.409(12) . ?
C136 C141 1.417(13) . ?
C137 H137 0.9500 . ?
C137 C138 1.377(14) . ?
C138 H138 0.9500 . ?
C138 C139 1.380(17) . ?
C139 H139 0.9500 . ?
C139 C140 1.389(14) . ?
C140 H140 0.9500 . ?
C140 C141 1.379(13) . ?
C141 H141 0.9500 . ?
U4 N10 2.423(8) . ?
U4 N11 2.386(7) . ?
U4 N12 2.313(7) . ?
U4 C142 2.778(8) . ?
U4 C143 2.745(7) . ?
U4 C145 2.736(9) . ?
U4 C146 2.730(9) . ?
U4 C153 2.753(9) . ?
U4 C154 2.751(9) . ?
U4 C155 2.771(8) . ?
U4 C156 2.728(9) . ?
U4 C157 2.721(9) . ?
Si13 C142 1.866(8) . ?
Si13 C147 1.861(9) . ?
Si13 C148 1.869(9) . ?
Si13 C149 1.864(10) . ?
Si14 C144 1.881(8) . ?
Si14 C150 1.863(9) . ?
Si14 C151 1.873(10) . ?
Si14 C152 1.869(10) . ?
Si15 C153 1.888(10) . ?
Si15 C158 1.866(14) . ?
Si15 C159 1.884(14) . ?
Si15 C160 1.879(11) . ?
Si16 C155 1.844(9) . ?
Si16 C161 1.873(11) . ?
Si16 C162 1.874(9) . ?
Si16 C163 1.870(12) . ?
N10 C164 1.336(12) . ?
N10 C172 1.452(12) . ?
N11 H11 0.8800 . ?
N11 C164 1.358(12) . ?
N12 C181 1.165(12) . ?
C142 C143 1.420(11) . ?
C142 C146 1.432(11) . ?
C143 H143 0.9500 . ?
C143 C144 1.416(11) . ?
C144 C145 1.415(11) . ?
C145 H145 0.9500 . ?
C145 C146 1.403(11) . ?
C146 H146 0.9500 . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C154 1.412(14) . ?
C153 C157 1.433(16) . ?
C154 H154 0.9500 . ?
C154 C155 1.440(13) . ?
C155 C156 1.438(13) . ?
C156 H156 0.9500 . ?
C156 C157 1.415(14) . ?
C157 H157 0.9500 . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
C159 H15N 0.9800 . ?
C159 H15O 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C163 H16K 0.9800 . ?
C163 H16L 0.9800 . ?
C164 C165 1.527(13) . ?
C165 H16M 0.9900 . ?
C165 H16N 0.9900 . ?
C165 C166 1.504(14) . ?
C166 C167 1.397(14) . ?
C166 C171 1.357(14) . ?
C167 H167 0.9500 . ?
C167 C168 1.393(15) . ?
C168 H168 0.9500 . ?
C168 C169 1.347(16) . ?
C169 H169 0.9500 . ?
C169 C170 1.369(17) . ?
C170 H170 0.9500 . ?
C170 C171 1.408(16) . ?
C171 H171 0.9500 . ?
C172 C173 1.385(16) . ?
C172 C177 1.376(14) . ?
C173 C174 1.409(16) . ?
C173 C178 1.498(16) . ?
C174 H174 0.9500 . ?
C174 C175 1.383(18) . ?
C175 C176 1.371(17) . ?
C175 C179 1.523(13) . ?
C176 H176 0.9500 . ?
C176 C177 1.394(15) . ?
C177 C180 1.513(18) . ?
C178 H17D 0.9800 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C179 H17G 0.9800 . ?
C179 H17H 0.9800 . ?
C179 H17I 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
C181 C182 1.358(12) . ?
C182 H182 0.9500 . ?
C182 C183 1.451(12) . ?
C183 C184 1.368(14) . ?
C183 C188 1.397(12) . ?
C184 H184 0.9500 . ?
C184 C185 1.374(16) . ?
C185 H185 0.9500 . ?
C185 C186 1.389(17) . ?
C186 H186 0.9500 . ?
C186 C187 1.357(16) . ?
C187 H187 0.9500 . ?
C187 C188 1.400(13) . ?
C188 H188 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 N2 55.5(2) . . ?
N1 U1 C1 123.5(2) . . ?
N1 U1 C3 76.7(2) . . ?
N1 U1 C4 75.8(2) . . ?
N1 U1 C5 103.8(2) . . ?
N1 U1 C12 122.3(2) . . ?
N1 U1 C13 92.3(2) . . ?
N1 U1 C14 76.8(2) . . ?
N1 U1 C15 95.7(2) . . ?
N1 U1 C16 124.6(2) . . ?
N2 U1 C1 133.9(2) . . ?
N2 U1 C3 119.3(2) . . ?
N2 U1 C4 97.4(2) . . ?
N2 U1 C5 105.0(2) . . ?
N2 U1 C12 105.5(2) . . ?
N2 U1 C13 85.9(2) . . ?
N2 U1 C14 97.4(2) . . ?
N2 U1 C15 127.5(2) . . ?
N2 U1 C16 133.9(2) . . ?
N3 U1 N1 130.8(2) . . ?
N3 U1 N2 77.1(2) . . ?
N3 U1 C1 78.9(2) . . ?
N3 U1 C3 123.0(2) . . ?
N3 U1 C4 100.2(2) . . ?
N3 U1 C5 74.0(2) . . ?
N3 U1 C12 79.7(2) . . ?
N3 U1 C13 97.2(2) . . ?
N3 U1 C14 126.4(2) . . ?
N3 U1 C15 126.3(2) . . ?
N3 U1 C16 96.8(2) . . ?
C3 U1 C1 49.5(2) . . ?
C3 U1 C14 106.2(2) . . ?
C4 U1 C1 49.6(2) . . ?
C4 U1 C3 30.1(2) . . ?
C4 U1 C5 30.0(2) . . ?
C4 U1 C12 156.4(2) . . ?
C4 U1 C13 162.5(2) . . ?
C4 U1 C14 133.1(2) . . ?
C4 U1 C15 118.6(2) . . ?
C5 U1 C1 29.9(2) . . ?
C5 U1 C3 49.4(2) . . ?
C5 U1 C13 163.7(2) . . ?
C5 U1 C14 153.0(2) . . ?
C5 U1 C15 125.5(2) . . ?
C12 U1 C1 108.1(2) . . ?
C12 U1 C3 132.6(2) . . ?
C12 U1 C5 133.6(2) . . ?
C12 U1 C13 30.1(2) . . ?
C12 U1 C14 50.0(2) . . ?
C12 U1 C15 49.8(2) . . ?
C13 U1 C1 136.0(2) . . ?
C13 U1 C3 135.2(2) . . ?
C13 U1 C14 29.7(2) . . ?
C14 U1 C1 128.3(2) . . ?
C15 U1 C1 98.4(2) . . ?
C15 U1 C3 88.5(2) . . ?
C15 U1 C13 48.9(2) . . ?
C15 U1 C14 30.0(2) . . ?
C16 U1 C1 87.5(2) . . ?
C16 U1 C3 102.5(2) . . ?
C16 U1 C4 128.4(2) . . ?
C16 U1 C5 117.2(2) . . ?
C16 U1 C12 30.1(2) . . ?
C16 U1 C13 49.1(2) . . ?
C16 U1 C14 49.7(2) . . ?
C16 U1 C15 30.1(2) . . ?
C1 Si1 C6 105.9(4) . . ?
C1 Si1 C7 111.0(4) . . ?
C6 Si1 C7 108.9(4) . . ?
C8 Si1 C1 111.7(4) . . ?
C8 Si1 C6 108.8(4) . . ?
C8 Si1 C7 110.4(5) . . ?
C9 Si2 C3 111.2(4) . . ?
C9 Si2 C10 109.8(4) . . ?
C9 Si2 C11 110.9(4) . . ?
C10 Si2 C3 103.8(4) . . ?
C11 Si2 C3 112.7(4) . . ?
C11 Si2 C10 108.1(5) . . ?
C17 Si3 C12 111.1(4) . . ?
C18 Si3 C12 110.1(4) . . ?
C18 Si3 C17 113.0(4) . . ?
C19 Si3 C12 106.7(4) . . ?
C19 Si3 C17 108.2(4) . . ?
C19 Si3 C18 107.5(4) . . ?
C20 Si4 C14 109.8(3) . . ?
C20 Si4 C21 109.2(4) . . ?
C21 Si4 C14 105.7(4) . . ?
C22 Si4 C14 113.2(4) . . ?
C22 Si4 C20 111.0(4) . . ?
C22 Si4 C21 107.7(5) . . ?
U1 N1 H1 132.4 . . ?
C23 N1 U1 95.1(4) . . ?
C23 N1 H1 132.4 . . ?
C23 N2 U1 93.6(4) . . ?
C23 N2 C31 118.1(6) . . ?
C31 N2 U1 144.5(4) . . ?
C40 N3 U1 175.2(6) . . ?
Si1 C1 U1 134.1(4) . . ?
C2 C1 U1 75.4(4) . . ?
C2 C1 Si1 124.7(6) . . ?
C2 C1 C5 106.2(6) . . ?
C5 C1 U1 73.0(4) . . ?
C5 C1 Si1 125.3(6) . . ?
U1 C2 H2 117.7 . . ?
C1 C2 U1 75.1(4) . . ?
C1 C2 H2 125.1 . . ?
C1 C2 C3 109.7(7) . . ?
C3 C2 U1 73.9(4) . . ?
C3 C2 H2 125.1 . . ?
Si2 C3 U1 135.2(3) . . ?
C2 C3 U1 76.4(4) . . ?
C2 C3 Si2 123.4(6) . . ?
C2 C3 C4 106.6(6) . . ?
C4 C3 U1 73.4(4) . . ?
C4 C3 Si2 125.2(6) . . ?
U1 C4 H4 114.4 . . ?
C3 C4 U1 76.4(4) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 U1 75.5(4) . . ?
C5 C4 C3 108.2(6) . . ?
C5 C4 H4 125.9 . . ?
U1 C5 H5 115.0 . . ?
C1 C5 U1 77.1(4) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 U1 74.5(4) . . ?
C4 C5 C1 109.2(7) . . ?
C4 C5 H5 125.4 . . ?
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 125.6(3) . . ?
C13 C12 U1 76.1(4) . . ?
C13 C12 Si3 123.2(6) . . ?
C16 C12 U1 74.5(4) . . ?
C16 C12 Si3 128.9(5) . . ?
C16 C12 C13 106.5(6) . . ?
U1 C13 H13 117.0 . . ?
C12 C13 U1 73.8(4) . . ?
C12 C13 H13 125.1 . . ?
C14 C13 U1 76.0(4) . . ?
C14 C13 C12 109.9(7) . . ?
C14 C13 H13 125.1 . . ?
Si4 C14 U1 128.6(4) . . ?
C13 C14 U1 74.4(4) . . ?
C13 C14 Si4 123.0(6) . . ?
C13 C14 C15 106.3(6) . . ?
C15 C14 U1 73.8(4) . . ?
C15 C14 Si4 129.0(5) . . ?
U1 C15 H15 116.3 . . ?
C14 C15 U1 76.2(4) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 U1 73.8(4) . . ?
C16 C15 C14 108.4(7) . . ?
C16 C15 H15 125.8 . . ?
U1 C16 H16 115.0 . . ?
C12 C16 U1 75.4(4) . . ?
C12 C16 C15 108.9(6) . . ?
C12 C16 H16 125.5 . . ?
C15 C16 U1 76.1(4) . . ?
C15 C16 H16 125.5 . . ?
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 . . ?
N1 C23 U1 56.8(3) . . ?
N1 C23 C24 122.3(7) . . ?
N2 C23 U1 58.5(4) . . ?
N2 C23 N1 114.1(6) . . ?
N2 C23 C24 123.7(7) . . ?
C24 C23 U1 169.3(6) . . ?
C23 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 116.3(7) . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C26 C25 C24 121.7(9) . . ?
C26 C25 C30 118.6(9) . . ?
C30 C25 C24 119.5(8) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(12) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(11) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(11) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(13) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(10) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 N2 119.7(7) . . ?
C36 C31 N2 120.1(7) . . ?
C36 C31 C32 120.2(7) . . ?
C31 C32 C37 120.7(7) . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 C37 120.1(7) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 119.1(7) . . ?
C33 C34 C38 120.1(8) . . ?
C35 C34 C38 120.8(8) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 118.6(7) . . ?
C31 C36 C39 122.1(7) . . ?
C35 C36 C39 119.2(7) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 C41 178.3(8) . . ?
C40 C41 H41 116.8 . . ?
C40 C41 C42 126.5(8) . . ?
C42 C41 H41 116.8 . . ?
C43 C42 C41 119.7(8) . . ?
C43 C42 C47 117.9(8) . . ?
C47 C42 C41 122.3(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.7(10) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(9) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(9) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(10) . . ?
C47 C46 H46 119.3 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.3(8) . . ?
C46 C47 H47 119.9 . . ?
N4 U2 C48 114.6(2) . . ?
N4 U2 C49 140.3(2) . . ?
N4 U2 C50 128.3(3) . . ?
N4 U2 C51 98.9(3) . . ?
N4 U2 C52 92.2(2) . . ?
N4 U2 C60 92.3(2) . . ?
N4 U2 C61 111.2(2) . . ?
N4 U2 C62 139.8(2) . . ?
N4 U2 C63 133.1(2) . . ?
N5 U2 N4 54.9(2) . . ?
N5 U2 C48 78.6(2) . . ?
N5 U2 C49 107.1(2) . . ?
N5 U2 C50 125.8(2) . . ?
N5 U2 C51 105.4(2) . . ?
N5 U2 C52 78.5(2) . . ?
N5 U2 C60 91.9(2) . . ?
N5 U2 C61 121.7(2) . . ?
N5 U2 C62 124.3(2) . . ?
N5 U2 C63 95.5(2) . . ?
N6 U2 N4 76.6(2) . . ?
N6 U2 N5 131.3(2) . . ?
N6 U2 C48 123.8(2) . . ?
N6 U2 C49 107.8(2) . . ?
N6 U2 C50 79.3(3) . . ?
N6 U2 C51 75.5(2) . . ?
N6 U2 C52 101.2(2) . . ?
N6 U2 C60 94.4(2) . . ?
N6 U2 C61 77.0(2) . . ?
N6 U2 C62 94.6(2) . . ?
N6 U2 C63 124.0(2) . . ?
C48 U2 C50 49.7(2) . . ?
C49 U2 C48 29.8(2) . . ?
C49 U2 C50 29.0(3) . . ?
C51 U2 C48 48.9(2) . . ?
C51 U2 C49 47.9(3) . . ?
C51 U2 C50 30.3(3) . . ?
C51 U2 C61 132.6(3) . . ?
C52 U2 C48 29.8(2) . . ?
C52 U2 C49 48.1(3) . . ?
C52 U2 C50 49.2(3) . . ?
C52 U2 C51 29.0(3) . . ?
C52 U2 C61 155.0(3) . . ?
C60 U2 C48 136.4(2) . . ?
C60 U2 C49 125.7(2) . . ?
C60 U2 C50 134.8(3) . . ?
C60 U2 C51 162.6(3) . . ?
C60 U2 C52 164.4(2) . . ?
C60 U2 C61 30.1(2) . . ?
C61 U2 C48 132.9(2) . . ?
C61 U2 C49 108.1(2) . . ?
C61 U2 C50 106.7(2) . . ?
C62 U2 C48 102.9(2) . . ?
C62 U2 C49 79.8(2) . . ?
C62 U2 C50 86.8(3) . . ?
C62 U2 C51 116.9(3) . . ?
C62 U2 C52 128.0(3) . . ?
C62 U2 C60 48.8(2) . . ?
C62 U2 C61 29.9(2) . . ?
C62 U2 C63 30.1(2) . . ?
C63 U2 C48 89.4(2) . . ?
C63 U2 C49 78.3(2) . . ?
C63 U2 C50 98.3(3) . . ?
C63 U2 C51 125.8(3) . . ?
C63 U2 C52 119.2(2) . . ?
C63 U2 C60 48.9(2) . . ?
C63 U2 C61 49.8(2) . . ?
C48 Si5 C53 103.6(4) . . ?
C54 Si5 C48 113.3(4) . . ?
C54 Si5 C53 108.7(5) . . ?
C54 Si5 C55 109.2(5) . . ?
C55 Si5 C48 110.8(4) . . ?
C55 Si5 C53 111.2(4) . . ?
C50 Si6 C56 104.9(4) . . ?
C50 Si6 C57 112.5(5) . . ?
C57 Si6 C56 109.1(5) . . ?
C58 Si6 C50 111.2(4) . . ?
C58 Si6 C56 108.3(5) . . ?
C58 Si6 C57 110.6(5) . . ?
C64 Si7 C59 105.5(4) . . ?
C64 Si7 C66 107.3(4) . . ?
C65 Si7 C59 108.9(4) . . ?
C65 Si7 C64 109.8(4) . . ?
C65 Si7 C66 111.3(4) . . ?
C66 Si7 C59 113.8(4) . . ?
C61 Si8 C68 105.0(4) . . ?
C67 Si8 C61 113.6(4) . . ?
C67 Si8 C68 107.5(5) . . ?
C67 Si8 C69 111.0(5) . . ?
C69 Si8 C61 110.3(4) . . ?
C69 Si8 C68 109.2(5) . . ?
C70 N4 U2 94.9(5) . . ?
C70 N4 C78 120.9(7) . . ?
C78 N4 U2 142.0(5) . . ?
U2 N5 H5A 131.7 . . ?
C70 N5 U2 96.6(5) . . ?
C70 N5 H5A 131.7 . . ?
C87 N6 U2 157.6(7) . . ?
Si5 C48 U2 134.2(3) . . ?
C49 C48 U2 74.8(4) . . ?
C49 C48 Si5 125.6(6) . . ?
C52 C48 U2 74.1(4) . . ?
C52 C48 Si5 125.5(6) . . ?
C52 C48 C49 104.5(8) . . ?
U2 C49 H49 115.9 . . ?
C48 C49 U2 75.4(4) . . ?
C48 C49 H49 123.9 . . ?
C50 C49 U2 76.3(5) . . ?
C50 C49 C48 112.1(8) . . ?
C50 C49 H49 123.9 . . ?
Si6 C50 U2 131.3(4) . . ?
C49 C50 U2 74.7(4) . . ?
C49 C50 Si6 128.6(7) . . ?
C49 C50 C51 104.3(8) . . ?
C51 C50 U2 73.7(5) . . ?
C51 C50 Si6 124.0(7) . . ?
U2 C51 H51 115.4 . . ?
C50 C51 U2 76.0(4) . . ?
C50 C51 H51 125.3 . . ?
C52 C51 U2 75.3(5) . . ?
C52 C51 C50 109.4(8) . . ?
C52 C51 H51 125.3 . . ?
U2 C52 H52 115.0 . . ?
C48 C52 U2 76.0(4) . . ?
C48 C52 H52 125.2 . . ?
C51 C52 U2 75.7(5) . . ?
C51 C52 C48 109.7(8) . . ?
C51 C52 H52 125.2 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si5 C55 H55A 109.5 . . ?
Si5 C55 H55B 109.5 . . ?
Si5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si7 C59 U2 128.9(4) . . ?
C60 C59 U2 73.6(4) . . ?
C60 C59 Si7 123.5(5) . . ?
C60 C59 C63 106.0(7) . . ?
C63 C59 U2 73.2(4) . . ?
C63 C59 Si7 129.0(6) . . ?
U2 C60 H60 115.1 . . ?
C59 C60 U2 76.7(4) . . ?
C59 C60 H60 124.7 . . ?
C59 C60 C61 110.6(7) . . ?
C61 C60 U2 75.4(4) . . ?
C61 C60 H60 124.7 . . ?
Si8 C61 U2 128.5(3) . . ?
C60 C61 U2 74.5(4) . . ?
C60 C61 Si8 124.0(6) . . ?
C62 C61 U2 73.0(4) . . ?
C62 C61 Si8 129.2(6) . . ?
C62 C61 C60 105.1(7) . . ?
U2 C62 H62 113.8 . . ?
C61 C62 U2 77.1(4) . . ?
C61 C62 H62 124.9 . . ?
C61 C62 C63 110.2(7) . . ?
C63 C62 U2 76.2(5) . . ?
C63 C62 H62 124.9 . . ?
U2 C63 H63 115.6 . . ?
C59 C63 U2 76.9(4) . . ?
C59 C63 H63 126.0 . . ?
C62 C63 U2 73.7(4) . . ?
C62 C63 C59 108.0(7) . . ?
C62 C63 H63 126.0 . . ?
Si7 C64 H64A 109.5 . . ?
Si7 C64 H64B 109.5 . . ?
Si7 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si8 C67 H67A 109.5 . . ?
Si8 C67 H67B 109.5 . . ?
Si8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si8 C68 H68A 109.5 . . ?
Si8 C68 H68B 109.5 . . ?
Si8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si8 C69 H69A 109.5 . . ?
Si8 C69 H69B 109.5 . . ?
Si8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N4 C70 U2 57.8(4) . . ?
N4 C70 N5 112.5(7) . . ?
N4 C70 C71 125.2(7) . . ?
N5 C70 U2 55.6(4) . . ?
N5 C70 C71 122.2(7) . . ?
C71 C70 U2 168.4(5) . . ?
C70 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 C70 111.5(7) . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C73 C72 C71 121.6(8) . . ?
C77 C72 C71 120.1(8) . . ?
C77 C72 C73 118.1(8) . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.1(9) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.6(9) . . ?
C75 C74 H74 120.7 . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.9(9) . . ?
C76 C75 H75 119.1 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 118.9(10) . . ?
C77 C76 H76 120.5 . . ?
C72 C77 C76 121.3(9) . . ?
C72 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C79 C78 N4 120.0(7) . . ?
C79 C78 C83 119.4(8) . . ?
C83 C78 N4 120.6(7) . . ?
C78 C79 C84 120.3(8) . . ?
C80 C79 C78 118.8(8) . . ?
C80 C79 C84 120.9(8) . . ?
C79 C80 H80 119.4 . . ?
C79 C80 C81 121.1(8) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C86 120.3(8) . . ?
C82 C81 C80 119.3(8) . . ?
C82 C81 C86 120.4(9) . . ?
C81 C82 H82 119.1 . . ?
C81 C82 C83 121.8(9) . . ?
C83 C82 H82 119.1 . . ?
C78 C83 C85 119.6(8) . . ?
C82 C83 C78 119.5(8) . . ?
C82 C83 C85 120.9(9) . . ?
C79 C84 H84A 109.5 . . ?
C79 C84 H84B 109.5 . . ?
C79 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N6 C87 C88 179.8(11) . . ?
C87 C88 H88 118.3 . . ?
C87 C88 C89 123.3(8) . . ?
C89 C88 H88 118.3 . . ?
C90 C89 C88 120.3(8) . . ?
C94 C89 C88 123.6(8) . . ?
C94 C89 C90 116.1(8) . . ?
C89 C90 H90 119.0 . . ?
C91 C90 C89 121.9(8) . . ?
C91 C90 H90 119.0 . . ?
C90 C91 H91 119.9 . . ?
C92 C91 C90 120.1(9) . . ?
C92 C91 H91 119.9 . . ?
C91 C92 H92 120.2 . . ?
C91 C92 C93 119.6(9) . . ?
C93 C92 H92 120.2 . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.8(9) . . ?
C94 C93 H93 120.1 . . ?
C89 C94 H94 118.8 . . ?
C93 C94 C89 122.4(8) . . ?
C93 C94 H94 118.8 . . ?
N7 U3 C95 106.5(2) . . ?
N7 U3 C96 86.6(2) . . ?
N7 U3 C97 97.8(2) . . ?
N7 U3 C98 127.7(2) . . ?
N7 U3 C99 134.3(2) . . ?
N7 U3 C107 146.4(2) . . ?
N7 U3 C108 119.5(2) . . ?
N7 U3 C109 97.9(2) . . ?
N7 U3 C110 105.1(2) . . ?
N8 U3 N7 55.4(2) . . ?
N8 U3 C95 123.5(2) . . ?
N8 U3 C96 94.1(2) . . ?
N8 U3 C97 77.8(2) . . ?
N8 U3 C98 95.9(2) . . ?
N8 U3 C99 124.9(2) . . ?
N8 U3 C107 105.6(2) . . ?
N8 U3 C108 77.1(2) . . ?
N8 U3 C109 76.4(2) . . ?
N8 U3 C110 104.0(2) . . ?
N9 U3 N7 76.8(2) . . ?
N9 U3 N8 130.4(2) . . ?
N9 U3 C95 79.4(2) . . ?
N9 U3 C96 95.9(2) . . ?
N9 U3 C97 125.6(2) . . ?
N9 U3 C98 126.4(2) . . ?
N9 U3 C99 97.0(2) . . ?
N9 U3 C107 107.8(2) . . ?
N9 U3 C108 122.7(2) . . ?
N9 U3 C109 99.8(2) . . ?
N9 U3 C110 73.9(2) . . ?
C95 U3 C96 29.7(2) . . ?
C95 U3 C97 49.8(2) . . ?
C95 U3 C98 49.9(2) . . ?
C95 U3 C107 107.0(2) . . ?
C95 U3 C108 131.8(2) . . ?
C95 U3 C109 154.6(2) . . ?
C96 U3 C97 30.0(2) . . ?
C98 U3 C96 49.2(2) . . ?
C98 U3 C97 30.0(2) . . ?
C98 U3 C107 77.3(2) . . ?
C98 U3 C108 88.5(2) . . ?
C98 U3 C109 118.4(3) . . ?
C99 U3 C95 29.7(2) . . ?
C99 U3 C96 48.5(2) . . ?
C99 U3 C97 49.2(2) . . ?
C99 U3 C98 30.1(2) . . ?
C99 U3 C107 78.9(2) . . ?
C99 U3 C108 102.1(2) . . ?
C99 U3 C109 127.6(2) . . ?
C99 U3 C110 116.6(2) . . ?
C107 U3 C96 124.8(2) . . ?
C107 U3 C97 105.1(2) . . ?
C107 U3 C108 29.7(2) . . ?
C108 U3 C96 136.1(2) . . ?
C108 U3 C97 107.2(2) . . ?
C109 U3 C96 164.2(2) . . ?
C109 U3 C97 134.3(2) . . ?
C109 U3 C107 48.7(3) . . ?
C109 U3 C108 30.0(2) . . ?
C110 U3 C95 132.1(2) . . ?
C110 U3 C96 161.8(2) . . ?
C110 U3 C97 153.3(2) . . ?
C110 U3 C98 125.3(2) . . ?
C110 U3 C107 48.4(2) . . ?
C110 U3 C108 49.2(2) . . ?
C110 U3 C109 29.6(2) . . ?
C100 Si9 C95 113.7(4) . . ?
C100 Si9 C101 107.0(4) . . ?
C100 Si9 C102 111.6(4) . . ?
C101 Si9 C95 106.5(3) . . ?
C102 Si9 C95 109.9(4) . . ?
C102 Si9 C101 107.8(4) . . ?
C103 Si10 C97 105.9(4) . . ?
C103 Si10 C105 108.5(5) . . ?
C104 Si10 C97 110.3(4) . . ?
C104 Si10 C103 108.1(4) . . ?
C104 Si10 C105 110.3(4) . . ?
C105 Si10 C97 113.4(4) . . ?
C106 Si11 C112 105.0(4) . . ?
C111 Si11 C106 112.7(4) . . ?
C111 Si11 C112 109.4(5) . . ?
C113 Si11 C106 111.0(4) . . ?
C113 Si11 C111 109.9(5) . . ?
C113 Si11 C112 108.6(4) . . ?
C108 Si12 C114 105.0(4) . . ?
C108 Si12 C116 112.4(4) . . ?
C115 Si12 C108 111.1(4) . . ?
C115 Si12 C114 108.5(5) . . ?
C115 Si12 C116 110.7(5) . . ?
C116 Si12 C114 108.8(5) . . ?
C117 N7 U3 93.1(4) . . ?
C117 N7 C125 118.4(6) . . ?
C125 N7 U3 144.4(5) . . ?
U3 N8 H8 131.9 . . ?
C117 N8 U3 96.1(4) . . ?
C117 N8 H8 131.9 . . ?
C134 N9 U3 174.6(6) . . ?
Si9 C95 U3 126.3(3) . . ?
C96 C95 U3 76.2(4) . . ?
C96 C95 Si9 122.7(6) . . ?
C99 C95 U3 74.1(4) . . ?
C99 C95 Si9 129.2(5) . . ?
C99 C95 C96 106.5(6) . . ?
U3 C96 H96 117.3 . . ?
C95 C96 U3 74.0(4) . . ?
C95 C96 H96 125.3 . . ?
C95 C96 C97 109.3(6) . . ?
C97 C96 U3 75.2(4) . . ?
C97 C96 H96 125.3 . . ?
Si10 C97 U3 127.8(4) . . ?
C96 C97 U3 74.8(4) . . ?
C96 C97 Si10 123.1(6) . . ?
C98 C97 U3 73.7(4) . . ?
C98 C97 Si10 128.8(6) . . ?
C98 C97 C96 106.6(6) . . ?
U3 C98 H98 115.6 . . ?
C97 C98 U3 76.3(4) . . ?
C97 C98 H98 126.5 . . ?
C99 C98 U3 73.9(5) . . ?
C99 C98 C97 107.1(7) . . ?
C99 C98 H98 126.5 . . ?
U3 C99 H99 114.9 . . ?
C95 C99 U3 76.2(4) . . ?
C95 C99 C98 110.4(6) . . ?
C95 C99 H99 124.8 . . ?
C98 C99 U3 76.0(5) . . ?
C98 C99 H99 124.8 . . ?
Si9 C100 H10D 109.5 . . ?
Si9 C100 H10E 109.5 . . ?
Si9 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
Si9 C101 H10G 109.5 . . ?
Si9 C101 H10H 109.5 . . ?
Si9 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
Si9 C102 H10J 109.5 . . ?
Si9 C102 H10K 109.5 . . ?
Si9 C102 H10L 109.5 . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
Si10 C103 H10M 109.5 . . ?
Si10 C103 H10N 109.5 . . ?
Si10 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
Si10 C104 H10P 109.5 . . ?
Si10 C104 H10Q 109.5 . . ?
Si10 C104 H10R 109.5 . . ?
H10P C104 H10Q 109.5 . . ?
H10P C104 H10R 109.5 . . ?
H10Q C104 H10R 109.5 . . ?
Si10 C105 H10S 109.5 . . ?
Si10 C105 H10T 109.5 . . ?
Si10 C105 H10U 109.5 . . ?
H10S C105 H10T 109.5 . . ?
H10S C105 H10U 109.5 . . ?
H10T C105 H10U 109.5 . . ?
Si11 C106 U3 134.1(4) . . ?
C107 C106 U3 74.5(4) . . ?
C107 C106 Si11 124.6(6) . . ?
C107 C106 C110 105.2(7) . . ?
C110 C106 U3 72.9(4) . . ?
C110 C106 Si11 126.5(6) . . ?
U3 C107 H107 116.0 . . ?
C106 C107 U3 75.9(4) . . ?
C106 C107 H107 124.8 . . ?
C106 C107 C108 110.4(7) . . ?
C108 C107 U3 75.1(4) . . ?
C108 C107 H107 124.8 . . ?
Si12 C108 U3 133.7(3) . . ?
C107 C108 U3 75.1(4) . . ?
C107 C108 Si12 123.0(6) . . ?
C107 C108 C109 106.1(6) . . ?
C109 C108 U3 74.4(4) . . ?
C109 C108 Si12 126.8(6) . . ?
U3 C109 H109 116.2 . . ?
C108 C109 U3 75.6(4) . . ?
C108 C109 H109 126.0 . . ?
C110 C109 U3 74.3(5) . . ?
C110 C109 C108 108.1(7) . . ?
C110 C109 H109 126.0 . . ?
U3 C110 H110 113.7 . . ?
C106 C110 U3 77.3(4) . . ?
C106 C110 H110 124.9 . . ?
C109 C110 U3 76.1(4) . . ?
C109 C110 C106 110.1(7) . . ?
C109 C110 H110 124.9 . . ?
Si11 C111 H11D 109.5 . . ?
Si11 C111 H11E 109.5 . . ?
Si11 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
Si11 C112 H11G 109.5 . . ?
Si11 C112 H11H 109.5 . . ?
Si11 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
Si11 C113 H11J 109.5 . . ?
Si11 C113 H11K 109.5 . . ?
Si11 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
Si12 C114 H11M 109.5 . . ?
Si12 C114 H11N 109.5 . . ?
Si12 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
Si12 C115 H11P 109.5 . . ?
Si12 C115 H11Q 109.5 . . ?
Si12 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
Si12 C116 H11S 109.5 . . ?
Si12 C116 H11T 109.5 . . ?
Si12 C116 H11U 109.5 . . ?
H11S C116 H11T 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
N7 C117 U3 58.7(4) . . ?
N7 C117 C118 122.8(7) . . ?
N8 C117 U3 56.2(3) . . ?
N8 C117 N7 113.6(6) . . ?
N8 C117 C118 123.6(7) . . ?
C118 C117 U3 169.3(6) . . ?
C117 C118 H11V 108.5 . . ?
C117 C118 H11W 108.5 . . ?
H11V C118 H11W 107.5 . . ?
C119 C118 C117 115.2(7) . . ?
C119 C118 H11V 108.5 . . ?
C119 C118 H11W 108.5 . . ?
C120 C119 C118 120.4(8) . . ?
C124 C119 C118 121.4(10) . . ?
C124 C119 C120 118.2(10) . . ?
C119 C120 H120 119.4 . . ?
C119 C120 C121 121.3(11) . . ?
C121 C120 H120 119.4 . . ?
C120 C121 H121 120.3 . . ?
C122 C121 C120 119.4(14) . . ?
C122 C121 H121 120.3 . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.7(12) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 120.2 . . ?
C122 C123 C124 119.6(13) . . ?
C124 C123 H123 120.2 . . ?
C119 C124 C123 120.8(13) . . ?
C119 C124 H124 119.6 . . ?
C123 C124 H124 119.6 . . ?
C126 C125 N7 120.4(7) . . ?
C130 C125 N7 119.1(7) . . ?
C130 C125 C126 120.5(7) . . ?
C125 C126 C131 120.3(7) . . ?
C127 C126 C125 119.0(7) . . ?
C127 C126 C131 120.7(8) . . ?
C126 C127 H127 118.8 . . ?
C126 C127 C128 122.4(8) . . ?
C128 C127 H127 118.8 . . ?
C127 C128 C133 120.9(8) . . ?
C129 C128 C127 117.2(8) . . ?
C129 C128 C133 121.9(8) . . ?
C128 C129 H129 119.0 . . ?
C128 C129 C130 122.0(8) . . ?
C130 C129 H129 119.0 . . ?
C125 C130 C129 118.9(8) . . ?
C125 C130 C132 121.5(7) . . ?
C129 C130 C132 119.6(7) . . ?
C126 C131 H13A 109.5 . . ?
C126 C131 H13B 109.5 . . ?
C126 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C128 C133 H13G 109.5 . . ?
C128 C133 H13H 109.5 . . ?
C128 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
N9 C134 C135 177.3(8) . . ?
C134 C135 H135 117.2 . . ?
C134 C135 C136 125.7(8) . . ?
C136 C135 H135 117.2 . . ?
C137 C136 C135 120.1(8) . . ?
C137 C136 C141 117.1(8) . . ?
C141 C136 C135 122.8(7) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 C136 121.5(10) . . ?
C138 C137 H137 119.3 . . ?
C137 C138 H138 119.7 . . ?
C137 C138 C139 120.5(9) . . ?
C139 C138 H138 119.7 . . ?
C138 C139 H139 120.3 . . ?
C138 C139 C140 119.4(9) . . ?
C140 C139 H139 120.3 . . ?
C139 C140 H140 119.5 . . ?
C141 C140 C139 120.9(10) . . ?
C141 C140 H140 119.5 . . ?
C136 C141 H141 119.7 . . ?
C140 C141 C136 120.6(8) . . ?
C140 C141 H141 119.7 . . ?
N10 U4 C142 117.7(2) . . ?
N10 U4 C143 100.3(3) . . ?
N10 U4 C145 140.2(2) . . ?
N10 U4 C146 147.1(2) . . ?
N10 U4 C153 119.2(3) . . ?
N10 U4 C154 133.0(3) . . ?
N10 U4 C155 108.6(3) . . ?
N10 U4 C156 83.8(3) . . ?
N10 U4 C157 89.5(3) . . ?
N11 U4 N10 55.4(2) . . ?
N11 U4 C142 119.2(2) . . ?
N11 U4 C143 89.5(2) . . ?
N11 U4 C145 94.9(2) . . ?
N11 U4 C146 122.9(2) . . ?
N11 U4 C153 128.2(3) . . ?
N11 U4 C154 109.8(2) . . ?
N11 U4 C155 81.0(2) . . ?
N11 U4 C156 80.0(3) . . ?
N11 U4 C157 107.4(3) . . ?
N12 U4 N10 77.2(3) . . ?
N12 U4 N11 132.0(3) . . ?
N12 U4 C142 74.2(2) . . ?
N12 U4 C143 92.1(2) . . ?
N12 U4 C145 121.1(3) . . ?
N12 U4 C146 92.1(3) . . ?
N12 U4 C153 79.2(3) . . ?
N12 U4 C154 107.9(3) . . ?
N12 U4 C155 125.7(3) . . ?
N12 U4 C156 104.0(3) . . ?
N12 U4 C157 76.6(3) . . ?
C143 U4 C142 29.8(2) . . ?
C143 U4 C153 135.9(3) . . ?
C143 U4 C154 125.5(3) . . ?
C143 U4 C155 136.2(2) . . ?
C145 U4 C142 49.8(2) . . ?
C145 U4 C143 48.7(2) . . ?
C145 U4 C153 99.7(3) . . ?
C145 U4 C154 78.4(3) . . ?
C145 U4 C155 89.4(2) . . ?
C146 U4 C142 30.1(2) . . ?
C146 U4 C143 48.6(2) . . ?
C146 U4 C145 29.8(2) . . ?
C146 U4 C153 88.2(3) . . ?
C146 U4 C154 79.8(3) . . ?
C146 U4 C155 102.9(3) . . ?
C153 U4 C142 107.9(3) . . ?
C153 U4 C155 50.1(3) . . ?
C154 U4 C142 108.2(3) . . ?
C154 U4 C153 29.7(3) . . ?
C154 U4 C155 30.2(3) . . ?
C155 U4 C142 133.1(2) . . ?
C156 U4 C142 156.5(3) . . ?
C156 U4 C143 163.9(3) . . ?
C156 U4 C145 119.7(3) . . ?
C156 U4 C146 129.0(3) . . ?
C156 U4 C153 49.6(3) . . ?
C156 U4 C154 49.3(3) . . ?
C156 U4 C155 30.3(3) . . ?
C157 U4 C142 133.4(3) . . ?
C157 U4 C143 163.1(3) . . ?
C157 U4 C145 127.4(3) . . ?
C157 U4 C146 118.4(3) . . ?
C157 U4 C153 30.3(3) . . ?
C157 U4 C154 49.5(3) . . ?
C157 U4 C155 50.2(3) . . ?
C157 U4 C156 30.1(3) . . ?
C142 Si13 C148 104.1(4) . . ?
C147 Si13 C142 113.3(4) . . ?
C147 Si13 C148 108.1(5) . . ?
C147 Si13 C149 110.4(5) . . ?
C149 Si13 C142 111.5(4) . . ?
C149 Si13 C148 109.1(5) . . ?
C150 Si14 C144 114.6(4) . . ?
C150 Si14 C151 107.2(5) . . ?
C150 Si14 C152 111.6(4) . . ?
C151 Si14 C144 106.4(4) . . ?
C152 Si14 C144 108.3(4) . . ?
C152 Si14 C151 108.5(4) . . ?
C158 Si15 C153 110.7(6) . . ?
C158 Si15 C159 109.9(6) . . ?
C158 Si15 C160 109.3(6) . . ?
C159 Si15 C153 113.6(5) . . ?
C160 Si15 C153 105.6(5) . . ?
C160 Si15 C159 107.5(7) . . ?
C155 Si16 C161 109.9(4) . . ?
C155 Si16 C162 104.4(4) . . ?
C155 Si16 C163 112.7(5) . . ?
C161 Si16 C162 109.7(5) . . ?
C163 Si16 C161 111.5(6) . . ?
C163 Si16 C162 108.5(5) . . ?
C164 N10 U4 95.4(6) . . ?
C164 N10 C172 121.5(8) . . ?
C172 N10 U4 143.1(6) . . ?
U4 N11 H11 131.8 . . ?
C164 N11 U4 96.5(5) . . ?
C164 N11 H11 131.8 . . ?
C181 N12 U4 164.9(7) . . ?
Si13 C142 U4 130.3(3) . . ?
C143 C142 U4 73.8(4) . . ?
C143 C142 Si13 125.6(6) . . ?
C143 C142 C146 104.2(7) . . ?
C146 C142 U4 73.1(5) . . ?
C146 C142 Si13 128.0(6) . . ?
U4 C143 H143 114.1 . . ?
C142 C143 U4 76.4(4) . . ?
C142 C143 H143 124.3 . . ?
C144 C143 U4 76.9(4) . . ?
C144 C143 C142 111.3(7) . . ?
C144 C143 H143 124.3 . . ?
Si14 C144 U4 129.1(4) . . ?
C143 C144 U4 73.4(4) . . ?
C143 C144 Si14 123.2(6) . . ?
C145 C144 U4 73.1(5) . . ?
C145 C144 Si14 129.5(6) . . ?
C145 C144 C143 105.9(7) . . ?
U4 C145 H145 114.3 . . ?
C144 C145 U4 77.3(5) . . ?
C144 C145 H145 125.7 . . ?
C146 C145 U4 74.9(5) . . ?
C146 C145 C144 108.6(7) . . ?
C146 C145 H145 125.7 . . ?
U4 C146 H146 114.7 . . ?
C142 C146 U4 76.8(5) . . ?
C142 C146 H146 125.1 . . ?
C145 C146 U4 75.4(5) . . ?
C145 C146 C142 109.9(7) . . ?
C145 C146 H146 125.1 . . ?
Si13 C147 H14A 109.5 . . ?
Si13 C147 H14B 109.5 . . ?
Si13 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
Si13 C148 H14D 109.5 . . ?
Si13 C148 H14E 109.5 . . ?
Si13 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
Si13 C149 H14G 109.5 . . ?
Si13 C149 H14H 109.5 . . ?
Si13 C149 H14I 109.5 . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
Si14 C150 H15A 109.5 . . ?
Si14 C150 H15B 109.5 . . ?
Si14 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
Si14 C151 H15D 109.5 . . ?
Si14 C151 H15E 109.5 . . ?
Si14 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
Si14 C152 H15G 109.5 . . ?
Si14 C152 H15H 109.5 . . ?
Si14 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
Si15 C153 U4 132.0(4) . . ?
C154 C153 U4 75.0(5) . . ?
C154 C153 Si15 123.9(9) . . ?
C154 C153 C157 107.3(9) . . ?
C157 C153 U4 73.6(5) . . ?
C157 C153 Si15 126.0(8) . . ?
U4 C154 H154 116.0 . . ?
C153 C154 U4 75.2(5) . . ?
C153 C154 H154 125.0 . . ?
C153 C154 C155 110.0(9) . . ?
C155 C154 U4 75.6(5) . . ?
C155 C154 H154 125.0 . . ?
Si16 C155 U4 132.7(4) . . ?
C154 C155 U4 74.1(5) . . ?
C154 C155 Si16 127.3(7) . . ?
C156 C155 U4 73.2(5) . . ?
C156 C155 Si16 124.5(7) . . ?
C156 C155 C154 105.2(8) . . ?
U4 C156 H156 115.6 . . ?
C155 C156 U4 76.5(5) . . ?
C155 C156 H156 125.2 . . ?
C157 C156 U4 74.7(5) . . ?
C157 C156 C155 109.6(9) . . ?
C157 C156 H156 125.2 . . ?
U4 C157 H157 114.9 . . ?
C153 C157 U4 76.1(5) . . ?
C153 C157 H157 126.1 . . ?
C156 C157 U4 75.2(5) . . ?
C156 C157 C153 107.8(9) . . ?
C156 C157 H157 126.1 . . ?
Si15 C158 H15J 109.5 . . ?
Si15 C158 H15K 109.5 . . ?
Si15 C158 H15L 109.5 . . ?
H15J C158 H15K 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
Si15 C159 H15M 109.5 . . ?
Si15 C159 H15N 109.5 . . ?
Si15 C159 H15O 109.5 . . ?
H15M C159 H15N 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
Si15 C160 H16A 109.5 . . ?
Si15 C160 H16B 109.5 . . ?
Si15 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
Si16 C161 H16D 109.5 . . ?
Si16 C161 H16E 109.5 . . ?
Si16 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
Si16 C162 H16G 109.5 . . ?
Si16 C162 H16H 109.5 . . ?
Si16 C162 H16I 109.5 . . ?
H16G C162 H16H 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
Si16 C163 H16J 109.5 . . ?
Si16 C163 H16K 109.5 . . ?
Si16 C163 H16L 109.5 . . ?
H16J C163 H16K 109.5 . . ?
H16J C163 H16L 109.5 . . ?
H16K C163 H16L 109.5 . . ?
N10 C164 U4 57.0(5) . . ?
N10 C164 N11 112.3(8) . . ?
N10 C164 C165 124.1(8) . . ?
N11 C164 U4 55.6(4) . . ?
N11 C164 C165 123.5(8) . . ?
C165 C164 U4 172.2(6) . . ?
C164 C165 H16M 109.1 . . ?
C164 C165 H16N 109.1 . . ?
H16M C165 H16N 107.8 . . ?
C166 C165 C164 112.6(8) . . ?
C166 C165 H16M 109.1 . . ?
C166 C165 H16N 109.1 . . ?
C167 C166 C165 120.4(9) . . ?
C171 C166 C165 120.1(9) . . ?
C171 C166 C167 119.4(9) . . ?
C166 C167 H167 119.9 . . ?
C168 C167 C166 120.3(9) . . ?
C168 C167 H167 119.9 . . ?
C167 C168 H168 120.0 . . ?
C169 C168 C167 120.1(10) . . ?
C169 C168 H168 120.0 . . ?
C168 C169 H169 119.9 . . ?
C168 C169 C170 120.1(11) . . ?
C170 C169 H169 119.9 . . ?
C169 C170 H170 119.6 . . ?
C169 C170 C171 120.8(10) . . ?
C171 C170 H170 119.6 . . ?
C166 C171 C170 119.3(10) . . ?
C166 C171 H171 120.4 . . ?
C170 C171 H171 120.4 . . ?
C173 C172 N10 118.3(9) . . ?
C177 C172 N10 119.1(10) . . ?
C177 C172 C173 122.7(9) . . ?
C172 C173 C174 116.9(10) . . ?
C172 C173 C178 123.4(9) . . ?
C174 C173 C178 119.5(10) . . ?
C173 C174 H174 118.9 . . ?
C175 C174 C173 122.1(11) . . ?
C175 C174 H174 118.9 . . ?
C174 C175 C179 120.3(11) . . ?
C176 C175 C174 117.3(9) . . ?
C176 C175 C179 122.3(11) . . ?
C175 C176 H176 118.4 . . ?
C175 C176 C177 123.3(10) . . ?
C177 C176 H176 118.4 . . ?
C172 C177 C176 117.0(11) . . ?
C172 C177 C180 121.5(10) . . ?
C176 C177 C180 121.5(9) . . ?
C173 C178 H17D 109.5 . . ?
C173 C178 H17E 109.5 . . ?
C173 C178 H17F 109.5 . . ?
H17D C178 H17E 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C175 C179 H17G 109.5 . . ?
C175 C179 H17H 109.5 . . ?
C175 C179 H17I 109.5 . . ?
H17G C179 H17H 109.5 . . ?
H17G C179 H17I 109.5 . . ?
H17H C179 H17I 109.5 . . ?
C177 C180 H18D 109.5 . . ?
C177 C180 H18E 109.5 . . ?
C177 C180 H18F 109.5 . . ?
H18D C180 H18E 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
N12 C181 C182 177.9(10) . . ?
C181 C182 H182 117.8 . . ?
C181 C182 C183 124.3(8) . . ?
C183 C182 H182 117.8 . . ?
C184 C183 C182 123.0(9) . . ?
C184 C183 C188 117.2(9) . . ?
C188 C183 C182 119.8(8) . . ?
C183 C184 H184 118.8 . . ?
C183 C184 C185 122.5(10) . . ?
C185 C184 H184 118.8 . . ?
C184 C185 H185 120.3 . . ?
C184 C185 C186 119.4(11) . . ?
C186 C185 H185 120.3 . . ?
C185 C186 H186 119.9 . . ?
C187 C186 C185 120.1(10) . . ?
C187 C186 H186 119.9 . . ?
C186 C187 H187 120.2 . . ?
C186 C187 C188 119.6(9) . . ?
C188 C187 H187 120.2 . . ?
C183 C188 C187 121.1(9) . . ?
C183 C188 H188 119.4 . . ?
C187 C188 H188 119.4 . . ?

_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 1.939
_oxdiff_exptl_absorpt_empirical_full_min 0.471
