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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 2277711'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H75 N Si6 U'
_chemical_formula_sum            'C51 H75 N Si6 U'
_chemical_formula_weight         1108.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9779(3)
_cell_length_b                   12.2577(2)
_cell_length_c                   21.5594(3)
_cell_angle_alpha                81.1320(10)
_cell_angle_beta                 80.211(2)
_cell_angle_gamma                61.361(2)
_cell_volume                     2727.99(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25474
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1380
_cell_measurement_theta_min      4.1150
_shelx_estimated_absorpt_T_max   0.319
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    9.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.723
_diffrn_reflns_theta_min         4.124
_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 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  39.00   0.50    0.05    --   46.95 -37.00 -30.00  130
  2  ω     23.00  59.00   0.50    0.05    --   46.95-121.00  90.00   72
  3  ω     75.00 113.00   0.50    0.05    --  104.75-121.00  90.00   76
  4  ω     63.00  89.00   0.50    0.05    --  104.75 -77.00  90.00   52
  5  ω     41.00  68.00   0.50    0.05    --  104.75-121.00  90.00   54
  6  ω     35.00 116.00   0.50    0.05    --  104.75-125.00 150.00  162
  7  ω     32.00  73.00   0.50    0.05    --  104.75 -61.00  60.00   82
  8  ω     32.00  72.00   0.50    0.05    --  104.75 -61.00  90.00   80
  9  ω     46.00  72.00   0.50    0.05    --  104.75 -77.00 -30.00   52
 10  ω     65.00 107.00   0.50    0.05    --  104.75 -77.00 -90.00   84
 11  ω     83.00 121.00   0.50    0.05    --  104.75-151.00 -69.00   76
 12  ω     68.00  94.00   0.50    0.05    --   46.95-151.00 -69.00   52
 13  ω     32.00 105.00   0.50    0.05    --  104.75 -94.00-150.00  146
 14  ω     32.00  95.00   0.50    0.05    --  104.75 -77.00-120.00  126
 15  ω     33.00  72.00   0.50    0.05    --  104.75 -61.00 -60.00   78
 16  ω     94.00 176.00   0.50    0.05    --  104.75  45.00-150.00  164
 17  ω    131.00 170.00   0.50    0.05    --  104.75 125.00 -90.00   78
 18  ω     90.00 115.00   0.50    0.05    --  104.75 151.00 -26.00   50
 19  ω     85.00 114.00   0.50    0.05    --  104.75 125.00 -90.00   58
 20  ω     58.00  84.00   0.50    0.05    --   46.95 151.00 -26.00   52
 21  ω    141.00 166.00   0.50    0.05    --  104.75 125.00 120.00   50
 22  ω     92.00 127.00   0.50    0.05    --  104.75 121.00 172.00   70
 23  ω     87.00 122.00   0.50    0.05    --  104.75 125.00 120.00   70
 24  ω     82.00 178.00   0.50    0.05    --  104.75  77.00 150.00  192
 25  ω    -14.00  28.00   0.50    0.05    --   46.95 -19.00-180.00   84
 26  ω    -27.00  27.00   0.50    0.05    --   46.95 -19.00 -90.00  108
 27  ω    -24.00  29.00   0.50    0.05    --  -46.95  19.00-180.00  106
 28  ω    -60.00 -33.00   0.50    0.05    -- -102.00 151.00 -26.00   54
 29  ω    -56.00 -31.00   0.50    0.05    -- -102.00 125.00 -60.00   50
 30  ω    -64.00 -32.00   0.50    0.05    -- -102.00  61.00  30.00   64
 31  ω    -69.00 -32.00   0.50    0.05    -- -102.00  61.00  90.00   74
 32  ω    -60.00 -35.00   0.50    0.05    -- -102.00  61.00 150.00   50
 33  ω    -78.00 -15.00   0.50    0.05    --  -46.95 121.00 172.00  126
 34  ω   -103.00 -32.00   0.50    0.05    -- -102.00 121.00 172.00  142
 35  ω   -101.00 -65.00   0.50    0.05    --  -46.95 151.00 -26.00   72
 36  ω    -97.00 -59.00   0.50    0.05    --  -46.95-151.00 -69.00   76
 37  ω   -107.00 -81.00   0.50    0.05    --  -46.95-125.00-180.00   52
 38  ω   -136.00-111.00   0.50    0.05    -- -102.00-151.00 -69.00   50
 39  ω   -115.00 -86.00   0.50    0.05    -- -102.00 -61.00 -60.00   58
 40  ω   -139.00 -92.00   0.50    0.05    -- -102.00 -45.00-180.00   94
 41  ω   -155.00-130.00   0.50    0.05    -- -102.00 -61.00 -60.00   50
 42  ω   -171.00 -88.00   0.50    0.05    -- -102.00 -15.00 -90.00  166
 43  ω    -64.00 -38.00   0.50    0.05    -- -102.00  61.00 -60.00   52
 44  ω    -61.00 -32.00   0.50    0.05    -- -102.00  61.00 -90.00   58
 45  ω   -117.00 -86.00   0.50    0.05    -- -102.00 125.00 -60.00   62
 46  ω   -134.00 -90.00   0.50    0.05    -- -102.00 151.00 -26.00   88
 47  ω   -173.00 -91.00   0.50    0.05    -- -102.00 -45.00 150.00  164
 48  ω   -116.00 -91.00   0.50    0.05    -- -102.00-121.00  90.00   50
 49  ω   -115.00 -90.00   0.50    0.05    --  -46.95-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0656844000
_diffrn_orient_matrix_UB_12      0.0239289000
_diffrn_orient_matrix_UB_13      0.0481097000
_diffrn_orient_matrix_UB_21      0.0646993000
_diffrn_orient_matrix_UB_22      0.0553283000
_diffrn_orient_matrix_UB_23      -0.0540964000
_diffrn_orient_matrix_UB_31      -0.1150762000
_diffrn_orient_matrix_UB_32      0.1304554000
_diffrn_orient_matrix_UB_33      0.0073824000
_diffrn_oxdiff_digest_frames     
;
013c26a1194e62e5d2068510736c1619da04106d179
;
_diffrn_oxdiff_digest_hkl        
;
01e1044aa7c10ad6d42c4c0e5e578a5b77b97b
;
_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                10533
_reflns_number_total             10976
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.190
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.091
_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)+(0.0713P)²+2.7390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32117(2) 0.36359(2) 0.23261(2) 0.02323(7) Uani 1 1 d . . . . .
Si1 Si 0.16106(13) 0.69324(12) 0.32601(6) 0.0305(3) Uani 1 1 d . . . . .
Si2 Si 0.49624(12) 0.57764(12) 0.21498(6) 0.0289(3) Uani 1 1 d . . . . .
Si3 Si 0.09552(12) 0.60924(12) 0.08678(6) 0.0297(3) Uani 1 1 d . . . . .
Si4 Si 0.63821(12) -0.00223(11) 0.25462(6) 0.0300(3) Uani 1 1 d . . . . .
Si5 Si 0.63514(12) 0.17887(13) 0.08649(6) 0.0316(3) Uani 1 1 d . . . . .
Si6 Si 0.17162(12) 0.15968(13) 0.15563(6) 0.0306(3) Uani 1 1 d . . . . .
N1 N 0.2024(4) 0.3637(4) 0.32460(17) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.2219(4) 0.6189(4) 0.2485(2) 0.0277(9) Uani 1 1 d . . . . .
C2 C 0.3404(5) 0.5840(4) 0.2071(2) 0.0277(9) Uani 1 1 d . . . . .
C3 C 0.3199(4) 0.5551(4) 0.1496(2) 0.0275(9) Uani 1 1 d . . . . .
H3 H 0.3810 0.5293 0.1148 0.033 Uiso 1 1 calc R . . . .
C4 C 0.1928(4) 0.5710(4) 0.1529(2) 0.0276(9) Uani 1 1 d . . . . .
C5 C 0.1368(5) 0.6095(4) 0.2145(2) 0.0275(9) Uani 1 1 d . . . . .
H5 H 0.0535 0.6265 0.2306 0.033 Uiso 1 1 calc R . . . .
C6 C -0.0108(5) 0.7296(5) 0.3472(3) 0.0360(11) Uani 1 1 d . . . . .
H6A H -0.0604 0.7866 0.3148 0.054 Uiso 1 1 calc GR . . . .
H6B H -0.0422 0.7669 0.3867 0.054 Uiso 1 1 calc GR . . . .
H6C H -0.0179 0.6540 0.3509 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.1558(6) 0.8508(5) 0.3172(3) 0.0437(13) Uani 1 1 d . . . . .
H7A H 0.2413 0.8403 0.3131 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.1076 0.8946 0.3537 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.1157 0.8978 0.2802 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.2549(6) 0.5916(5) 0.3920(2) 0.0391(12) Uani 1 1 d . . . . .
H8A H 0.2538 0.5130 0.3965 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.2174 0.6316 0.4306 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.3416 0.5781 0.3828 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.4859(6) 0.6863(5) 0.2704(3) 0.0400(12) Uani 1 1 d . . . . .
H9A H 0.4310 0.7707 0.2557 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.5698 0.6766 0.2721 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.4518 0.6673 0.3118 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.5629(6) 0.6199(6) 0.1354(3) 0.0425(12) Uani 1 1 d . . . . .
H10A H 0.5795 0.5595 0.1069 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.6412 0.6209 0.1390 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.5022 0.7010 0.1194 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.6164(5) 0.4156(5) 0.2418(2) 0.0313(10) Uani 1 1 d . . . . .
H11A H 0.6390 0.3612 0.2085 0.038 Uiso 1 1 calc R . . . .
H11B H 0.6934 0.4172 0.2488 0.038 Uiso 1 1 calc R . . . .
C12 C 0.1891(5) 0.5230(5) 0.0163(2) 0.0372(11) Uani 1 1 d . . . . .
H12A H 0.2683 0.5273 0.0070 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.1406 0.5599 -0.0193 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.2067 0.4373 0.0247 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.0416(5) 0.7796(5) 0.0644(3) 0.0399(12) Uani 1 1 d . . . . .
H13A H -0.0045 0.8256 0.1006 0.060 Uiso 1 1 calc GR . . . .
H13B H -0.0133 0.8077 0.0315 0.060 Uiso 1 1 calc GR . . . .
H13C H 0.1148 0.7928 0.0497 0.060 Uiso 1 1 calc GR . . . .
C14 C -0.0464(5) 0.5828(5) 0.1152(3) 0.0395(12) Uani 1 1 d . . . . .
H14A H -0.0182 0.4973 0.1313 0.059 Uiso 1 1 calc GR . . . .
H14B H -0.0958 0.6013 0.0808 0.059 Uiso 1 1 calc GR . . . .
H14C H -0.0982 0.6363 0.1481 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.5023(4) 0.1165(4) 0.2097(2) 0.0272(9) Uani 1 1 d . . . . .
C16 C 0.5019(4) 0.1852(4) 0.1491(2) 0.0277(9) Uani 1 1 d . . . . .
C17 C 0.3795(4) 0.2275(4) 0.1279(2) 0.0263(9) Uani 1 1 d . . . . .
H17 H 0.3538 0.2745 0.0900 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3026(5) 0.1872(4) 0.1734(2) 0.0297(9) Uani 1 1 d . . . . .
C19 C 0.3800(5) 0.1206(4) 0.2234(2) 0.0291(10) Uani 1 1 d . . . . .
H19 H 0.3540 0.0844 0.2602 0.035 Uiso 1 1 calc R . . . .
C20 C 0.5737(5) -0.0708(5) 0.3261(2) 0.0358(11) Uani 1 1 d . . . . .
H20A H 0.5156 -0.0059 0.3528 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.6431 -0.1319 0.3489 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.5293 -0.1098 0.3133 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.7436(5) 0.0547(5) 0.2786(3) 0.0378(11) Uani 1 1 d . . . . .
H21A H 0.7311 0.1312 0.2540 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.8316 -0.0069 0.2714 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.7221 0.0689 0.3226 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.7372(5) -0.1344(5) 0.2032(3) 0.0410(12) Uani 1 1 d . . . . .
H22A H 0.6827 -0.1609 0.1893 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.7999 -0.2027 0.2269 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.7795 -0.1070 0.1672 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.7870(5) 0.1506(6) 0.1144(3) 0.0422(12) Uani 1 1 d . . . . .
H23A H 0.7719 0.2213 0.1349 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.8510 0.1383 0.0789 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.8160 0.0776 0.1436 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.6730(6) 0.0483(6) 0.0381(3) 0.0454(13) Uani 1 1 d . . . . .
H24A H 0.6963 -0.0277 0.0649 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.7429 0.0389 0.0062 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.5991 0.0670 0.0183 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.5776(6) 0.3245(6) 0.0329(3) 0.0434(14) Uani 1 1 d . . . . .
H25A H 0.4964 0.3436 0.0205 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.6384 0.3133 -0.0039 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.5681 0.3919 0.0545 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.2438(6) -0.0117(5) 0.1508(3) 0.0409(12) Uani 1 1 d . . . . .
H26A H 0.3165 -0.0378 0.1192 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.1816 -0.0314 0.1397 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.2707 -0.0544 0.1910 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.1201(6) 0.2369(5) 0.0767(3) 0.0436(13) Uani 1 1 d . . . . .
H27A H 0.0824 0.3257 0.0776 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.0582 0.2156 0.0666 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.1930 0.2091 0.0453 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.0321(6) 0.2074(7) 0.2174(3) 0.0549(17) Uani 1 1 d . . . . .
H28A H 0.0615 0.1736 0.2582 0.082 Uiso 1 1 calc GR . . . .
H28B H -0.0238 0.1764 0.2097 0.082 Uiso 1 1 calc GR . . . .
H28C H -0.0134 0.2967 0.2163 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.0729(4) 0.4145(4) 0.3513(2) 0.0256(9) Uani 1 1 d . . . . .
C30 C -0.0219(4) 0.4607(4) 0.3107(2) 0.0275(9) Uani 1 1 d . . . . .
H30 H 0.0015 0.4506 0.2677 0.033 Uiso 1 1 calc R . . . .
C31 C -0.1507(5) 0.5215(5) 0.3335(2) 0.0308(10) Uani 1 1 d . . . . .
H31 H -0.2119 0.5538 0.3052 0.037 Uiso 1 1 calc R . . . .
C32 C -0.1903(5) 0.5353(5) 0.3979(2) 0.0316(10) Uani 1 1 d . . . . .
C33 C -0.0945(5) 0.4852(5) 0.4381(2) 0.0316(10) Uani 1 1 d . . . . .
H33 H -0.1183 0.4922 0.4812 0.038 Uiso 1 1 calc R . . . .
C34 C 0.0339(5) 0.4259(5) 0.4166(2) 0.0305(10) Uani 1 1 d . . . . .
H34 H 0.0947 0.3935 0.4451 0.037 Uiso 1 1 calc R . . . .
C35 C -0.3296(5) 0.5964(5) 0.4226(3) 0.0389(12) Uani 1 1 d . . . . .
H35A H -0.3732 0.6748 0.3986 0.058 Uiso 1 1 calc GR . . . .
H35B H -0.3387 0.6101 0.4662 0.058 Uiso 1 1 calc GR . . . .
H35C H -0.3659 0.5433 0.4186 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.3024(4) 0.2765(4) 0.3599(2) 0.0261(9) Uani 1 1 d . . . . .
C37 C 0.2827(4) 0.1844(4) 0.4077(2) 0.0288(9) Uani 1 1 d . . . . .
C38 C 0.2079(5) 0.1305(5) 0.3988(2) 0.0330(10) Uani 1 1 d . . . . .
H38 H 0.1723 0.1483 0.3611 0.040 Uiso 1 1 calc R . . . .
C39 C 0.1863(6) 0.0490(5) 0.4472(3) 0.0421(12) Uani 1 1 d . . . . .
H39 H 0.1365 0.0129 0.4413 0.051 Uiso 1 1 calc R . . . .
C40 C 0.2381(6) 0.0226(6) 0.5029(3) 0.0428(13) Uani 1 1 d . . . . .
H40 H 0.2220 -0.0299 0.5349 0.051 Uiso 1 1 calc R . . . .
C41 C 0.3147(6) 0.0739(6) 0.5117(3) 0.0446(13) Uani 1 1 d . . . . .
H41 H 0.3511 0.0546 0.5493 0.054 Uiso 1 1 calc R . . . .
C42 C 0.3367(5) 0.1540(5) 0.4646(2) 0.0358(11) Uani 1 1 d . . . . .
H42 H 0.3881 0.1881 0.4708 0.043 Uiso 1 1 calc R . . . .
C43 C 0.4241(4) 0.2682(4) 0.3481(2) 0.0271(9) Uani 1 1 d . . . . .
C44 C 0.4634(4) 0.3447(4) 0.3001(2) 0.0263(9) Uani 1 1 d . . . . .
C45 C 0.5670(4) 0.3616(4) 0.3023(2) 0.0283(9) Uani 1 1 d . . . . .
C46 C 0.6371(5) 0.3281(4) 0.3584(2) 0.0293(9) Uani 1 1 d . . . . .
C47 C 0.5761(5) 0.3358(5) 0.4203(2) 0.0315(10) Uani 1 1 d . . . . .
H47 H 0.4881 0.3644 0.4268 0.038 Uiso 1 1 calc R . . . .
C48 C 0.6443(6) 0.3017(5) 0.4720(2) 0.0385(11) Uani 1 1 d . . . . .
H48 H 0.6011 0.3099 0.5126 0.046 Uiso 1 1 calc R . . . .
C49 C 0.7755(5) 0.2555(5) 0.4639(3) 0.0374(11) Uani 1 1 d . . . . .
H49 H 0.8211 0.2312 0.4987 0.045 Uiso 1 1 calc R . . . .
C50 C 0.8382(5) 0.2460(5) 0.4033(3) 0.0363(11) Uani 1 1 d . . . . .
H50 H 0.9266 0.2148 0.3973 0.044 Uiso 1 1 calc R . . . .
C51 C 0.7705(5) 0.2824(5) 0.3515(2) 0.0327(10) Uani 1 1 d . . . . .
H51 H 0.8142 0.2765 0.3112 0.039 Uiso 1 1 calc R . . . .
H43 H 0.497(6) 0.187(5) 0.370(3) 0.031(14) Uiso 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 N1 2.235(4) . ?
U1 C2 2.784(5) . ?
U1 C3 2.719(5) . ?
U1 C4 2.754(5) . ?
U1 C5 2.768(4) . ?
U1 C15 2.815(4) . ?
U1 C17 2.805(4) . ?
U1 C18 2.785(5) . ?
U1 C19 2.744(5) . ?
U1 C36 2.800(5) . ?
U1 C43 2.802(5) . ?
U1 C44 2.331(4) . ?
Si1 C1 1.890(5) . ?
Si1 C6 1.873(6) . ?
Si1 C7 1.882(6) . ?
Si1 C8 1.869(5) . ?
Si2 C2 1.867(5) . ?
Si2 C9 1.870(5) . ?
Si2 C10 1.873(5) . ?
Si2 C11 1.881(5) . ?
Si3 C4 1.856(5) . ?
Si3 C12 1.862(5) . ?
Si3 C13 1.874(6) . ?
Si3 C14 1.866(6) . ?
Si4 C15 1.881(5) . ?
Si4 C20 1.870(6) . ?
Si4 C21 1.878(5) . ?
Si4 C22 1.877(5) . ?
Si5 C16 1.885(5) . ?
Si5 C23 1.869(6) . ?
Si5 C24 1.875(6) . ?
Si5 C25 1.858(6) . ?
Si6 C18 1.865(5) . ?
Si6 C26 1.863(6) . ?
Si6 C27 1.863(6) . ?
Si6 C28 1.859(6) . ?
N1 C29 1.416(6) . ?
N1 C36 1.411(6) . ?
C1 C2 1.449(7) . ?
C1 C5 1.407(7) . ?
C2 C3 1.429(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.429(7) . ?
C4 C5 1.423(6) . ?
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 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C45 1.528(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.440(6) . ?
C15 C19 1.421(7) . ?
C16 C17 1.433(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.426(7) . ?
C18 C19 1.424(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.394(6) . ?
C29 C34 1.413(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(7) . ?
C32 C33 1.393(7) . ?
C32 C35 1.500(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(7) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.486(7) . ?
C36 C43 1.392(6) . ?
C37 C38 1.393(7) . ?
C37 C42 1.398(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.411(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.460(7) . ?
C43 H43 1.07(6) . ?
C44 C45 1.361(7) . ?
C45 C46 1.481(7) . ?
C46 C47 1.402(7) . ?
C46 C51 1.406(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.381(7) . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 C2 110.92(14) . . ?
N1 U1 C3 130.91(14) . . ?
N1 U1 C4 111.70(14) . . ?
N1 U1 C5 84.55(14) . . ?
N1 U1 C15 109.30(14) . . ?
N1 U1 C17 130.38(14) . . ?
N1 U1 C18 100.83(14) . . ?
N1 U1 C19 89.96(15) . . ?
N1 U1 C36 29.95(13) . . ?
N1 U1 C43 56.73(14) . . ?
N1 U1 C44 81.50(15) . . ?
C2 U1 C15 130.68(14) . . ?
C2 U1 C17 115.27(14) . . ?
C2 U1 C18 141.79(14) . . ?
C2 U1 C36 116.62(13) . . ?
C2 U1 C43 102.30(13) . . ?
C3 U1 C2 30.07(13) . . ?
C3 U1 C4 30.27(14) . . ?
C3 U1 C5 48.37(14) . . ?
C3 U1 C15 119.74(14) . . ?
C3 U1 C17 87.38(14) . . ?
C3 U1 C18 111.84(14) . . ?
C3 U1 C19 135.21(14) . . ?
C3 U1 C36 145.97(13) . . ?
C3 U1 C43 130.84(14) . . ?
C4 U1 C2 50.30(14) . . ?
C4 U1 C5 29.85(13) . . ?
C4 U1 C15 132.20(13) . . ?
C4 U1 C17 85.65(13) . . ?
C4 U1 C18 98.77(14) . . ?
C4 U1 C36 139.50(13) . . ?
C4 U1 C43 147.50(13) . . ?
C5 U1 C2 48.59(14) . . ?
C5 U1 C15 161.59(14) . . ?
C5 U1 C17 113.23(14) . . ?
C5 U1 C18 117.26(14) . . ?
C5 U1 C36 110.08(13) . . ?
C5 U1 C43 120.94(13) . . ?
C17 U1 C15 48.57(13) . . ?
C18 U1 C15 49.60(13) . . ?
C18 U1 C17 29.56(14) . . ?
C18 U1 C36 101.53(13) . . ?
C18 U1 C43 112.89(14) . . ?
C19 U1 C2 158.23(15) . . ?
C19 U1 C4 128.49(14) . . ?
C19 U1 C5 144.34(14) . . ?
C19 U1 C15 29.59(14) . . ?
C19 U1 C17 48.09(14) . . ?
C19 U1 C18 29.83(14) . . ?
C19 U1 C36 78.43(14) . . ?
C19 U1 C43 83.65(14) . . ?
C36 U1 C15 86.85(13) . . ?
C36 U1 C17 126.50(13) . . ?
C36 U1 C43 28.78(13) . . ?
C43 U1 C15 77.40(13) . . ?
C43 U1 C17 125.77(13) . . ?
C44 U1 C2 75.10(15) . . ?
C44 U1 C3 100.78(15) . . ?
C44 U1 C4 125.27(15) . . ?
C44 U1 C5 110.78(15) . . ?
C44 U1 C15 83.92(14) . . ?
C44 U1 C17 126.84(14) . . ?
C44 U1 C18 131.93(15) . . ?
C44 U1 C19 103.14(15) . . ?
C44 U1 C36 58.47(15) . . ?
C44 U1 C43 31.37(15) . . ?
C6 Si1 C1 109.0(2) . . ?
C6 Si1 C7 103.6(3) . . ?
C7 Si1 C1 110.8(2) . . ?
C8 Si1 C1 112.8(2) . . ?
C8 Si1 C6 109.2(3) . . ?
C8 Si1 C7 111.0(3) . . ?
C2 Si2 C9 114.8(2) . . ?
C2 Si2 C10 108.4(2) . . ?
C2 Si2 C11 111.3(2) . . ?
C9 Si2 C10 107.2(3) . . ?
C9 Si2 C11 107.6(2) . . ?
C10 Si2 C11 107.3(2) . . ?
C4 Si3 C12 113.2(2) . . ?
C4 Si3 C13 104.4(2) . . ?
C4 Si3 C14 109.6(2) . . ?
C12 Si3 C13 108.1(3) . . ?
C12 Si3 C14 111.5(3) . . ?
C14 Si3 C13 109.7(3) . . ?
C20 Si4 C15 109.4(2) . . ?
C20 Si4 C21 109.5(2) . . ?
C20 Si4 C22 105.3(3) . . ?
C21 Si4 C15 115.9(2) . . ?
C22 Si4 C15 106.8(2) . . ?
C22 Si4 C21 109.4(3) . . ?
C23 Si5 C16 116.9(2) . . ?
C23 Si5 C24 108.1(3) . . ?
C24 Si5 C16 106.0(2) . . ?
C25 Si5 C16 110.0(2) . . ?
C25 Si5 C23 108.4(3) . . ?
C25 Si5 C24 107.0(3) . . ?
C26 Si6 C18 105.6(2) . . ?
C26 Si6 C27 107.3(3) . . ?
C27 Si6 C18 110.5(3) . . ?
C28 Si6 C18 113.7(2) . . ?
C28 Si6 C26 108.6(3) . . ?
C28 Si6 C27 110.8(3) . . ?
C29 N1 U1 140.8(3) . . ?
C36 N1 U1 97.8(3) . . ?
C36 N1 C29 121.3(4) . . ?
Si1 C1 U1 126.3(2) . . ?
C2 C1 U1 73.7(3) . . ?
C2 C1 Si1 133.0(4) . . ?
C5 C1 U1 73.4(3) . . ?
C5 C1 Si1 119.8(4) . . ?
C5 C1 C2 106.2(4) . . ?
Si2 C2 U1 118.0(2) . . ?
C1 C2 U1 76.4(3) . . ?
C1 C2 Si2 133.2(4) . . ?
C3 C2 U1 72.4(3) . . ?
C3 C2 Si2 120.3(4) . . ?
C3 C2 C1 106.5(4) . . ?
U1 C3 H3 113.6 . . ?
C2 C3 U1 77.5(3) . . ?
C2 C3 H3 124.6 . . ?
C2 C3 C4 110.9(4) . . ?
C4 C3 U1 76.2(3) . . ?
C4 C3 H3 124.6 . . ?
Si3 C4 U1 136.3(2) . . ?
C3 C4 U1 73.5(3) . . ?
C3 C4 Si3 127.9(3) . . ?
C5 C4 U1 75.6(3) . . ?
C5 C4 Si3 122.4(4) . . ?
C5 C4 C3 104.0(4) . . ?
U1 C5 H5 115.8 . . ?
C1 C5 U1 77.4(3) . . ?
C1 C5 C4 112.3(4) . . ?
C1 C5 H5 123.8 . . ?
C4 C5 U1 74.5(3) . . ?
C4 C5 H5 123.8 . . ?
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 109.0 . . ?
Si2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C45 C11 Si2 113.1(3) . . ?
C45 C11 H11A 109.0 . . ?
C45 C11 H11B 109.0 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 130.8(2) . . ?
C16 C15 U1 76.2(3) . . ?
C16 C15 Si4 131.1(4) . . ?
C19 C15 U1 72.5(3) . . ?
C19 C15 Si4 119.8(4) . . ?
C19 C15 C16 106.3(4) . . ?
Si5 C16 U1 135.1(2) . . ?
C15 C16 U1 74.3(2) . . ?
C15 C16 Si5 132.2(3) . . ?
C17 C16 U1 74.0(2) . . ?
C17 C16 Si5 116.5(3) . . ?
C17 C16 C15 107.1(4) . . ?
U1 C17 H17 115.9 . . ?
C16 C17 U1 76.6(2) . . ?
C16 C17 H17 124.9 . . ?
C18 C17 U1 74.4(3) . . ?
C18 C17 C16 110.2(4) . . ?
C18 C17 H17 124.9 . . ?
Si6 C18 U1 136.7(2) . . ?
C17 C18 U1 76.0(3) . . ?
C17 C18 Si6 125.2(3) . . ?
C19 C18 U1 73.5(3) . . ?
C19 C18 Si6 124.0(4) . . ?
C19 C18 C17 105.0(4) . . ?
U1 C19 H19 112.9 . . ?
C15 C19 U1 77.9(3) . . ?
C15 C19 C18 111.3(4) . . ?
C15 C19 H19 124.3 . . ?
C18 C19 U1 76.7(3) . . ?
C18 C19 H19 124.3 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 118.3(4) . . ?
C30 C29 C34 118.0(4) . . ?
C34 C29 N1 123.7(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(5) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C35 121.2(5) . . ?
C33 C32 C31 116.8(4) . . ?
C33 C32 C35 121.9(5) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 122.9(4) . . ?
C34 C33 H33 118.5 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 U1 52.3(2) . . ?
N1 C36 C37 120.3(4) . . ?
C37 C36 U1 148.1(3) . . ?
C43 C36 U1 75.7(3) . . ?
C43 C36 N1 121.4(4) . . ?
C43 C36 C37 118.1(4) . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 C42 118.7(5) . . ?
C42 C37 C36 119.2(4) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
U1 C43 H43 142(3) . . ?
C36 C43 U1 75.5(3) . . ?
C36 C43 C44 125.8(4) . . ?
C36 C43 H43 115(3) . . ?
C44 C43 U1 56.2(2) . . ?
C44 C43 H43 118(3) . . ?
C43 C44 U1 92.4(3) . . ?
C45 C44 U1 142.9(4) . . ?
C45 C44 C43 123.4(4) . . ?
C44 C45 C11 117.3(4) . . ?
C44 C45 C46 124.8(4) . . ?
C46 C45 C11 118.0(4) . . ?
C47 C46 C45 122.5(4) . . ?
C47 C46 C51 116.7(5) . . ?
C51 C46 C45 120.8(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119.1(5) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.6(5) . . ?
C50 C51 H51 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.038
_oxdiff_exptl_absorpt_empirical_full_min 0.618
####################################################################### 
# 
# 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 2277717'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-24
_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         'C41 H68 S2 Si6 U, C3 H7'
_chemical_formula_sum            'C44 H75 S2 Si6 U'
_chemical_formula_weight         1074.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1U1S1Si1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8797(5)
_cell_length_b                   10.9007(4)
_cell_length_c                   22.5081(5)
_cell_angle_alpha                76.998(2)
_cell_angle_beta                 81.201(3)
_cell_angle_gamma                80.413(4)
_cell_volume                     2546.02(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15056
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7060
_cell_measurement_theta_min      4.1420
_shelx_estimated_absorpt_T_max   0.282
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    11.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24690
_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    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1094
_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  0.1308
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30768
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.211
_diffrn_reflns_theta_min         4.061
_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 0.991
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 149.00   0.50    0.06    --  104.75  45.00 -30.00   84
  2  ω     83.00 120.00   0.50    0.06    --  104.75  91.00 -78.00   74
  3  ω     92.00 164.00   0.50    0.06    --  104.75  30.00-120.00  144
  4  ω     97.00 154.00   0.50    0.06    --  104.75  45.00-180.00  114
  5  ω    -68.00 -32.00   0.50    0.06    -- -102.00  61.00 -60.00   72
  6  ω    -40.00  -9.00   0.50    0.05    --  -46.63  37.00 -90.00   62
  7  ω    -36.00  17.00   0.50    0.05    --  -46.63  37.00-150.00  106
  8  ω    -20.00  19.00   0.50    0.05    --  -46.63  19.00-180.00   78
  9  ω    -64.00 -29.00   0.50    0.06    -- -102.00  61.00 -30.00   70
 10  ω    -68.00 -39.00   0.50    0.06    -- -102.00  61.00 120.00   58
 11  ω    -60.00 -30.00   0.50    0.06    -- -102.00 125.00  30.00   60
 12  ω   -117.00 -77.00   0.50    0.06    -- -102.00 125.00  30.00   80
 13  ω   -110.00 -29.00   0.50    0.06    -- -102.00 125.00 -30.00  162
 14  ω   -104.00 -79.00   0.50    0.06    -- -102.00  91.00 -78.00   50
 15  ω    -90.00 -51.00   0.50    0.06    -- -102.00 125.00 -60.00   78
 16  ω   -117.00 -50.00   0.50    0.06    -- -102.00 125.00-180.00  134
 17  ω    -56.00  18.00   0.50    0.05    --  -46.63  91.00 -78.00  148
 18  ω     54.00  79.00   0.50    0.06    --  104.75 -77.00 150.00   50
 19  ω     33.00  72.00   0.50    0.06    --  104.75 -61.00 150.00   78
 20  ω     34.00  72.00   0.50    0.06    --  104.75 -61.00  90.00   76
 21  ω     83.00 108.00   0.50    0.06    --  104.75 -77.00 -60.00   50
 22  ω     51.00  76.00   0.50    0.06    --  104.75 -77.00 -60.00   50
 23  ω     35.00  73.00   0.50    0.06    --  104.75 -61.00-120.00   76
 24  ω    -22.00   6.00   0.50    0.05    --   46.63 -19.00 -90.00   56
 25  ω    -27.00  27.00   0.50    0.05    --   46.63 -19.00   0.00  108
 26  ω     37.00 115.00   0.50    0.06    --  104.75-125.00 150.00  156
 27  ω     35.00  78.00   0.50    0.06    --  104.75 -91.00 167.00   86
 28  ω     35.00  96.00   0.50    0.06    --  104.75 -94.00  60.00  122
 29  ω     46.00 108.00   0.50    0.06    --  104.75 -94.00-180.00  124
 30  ω     47.00  72.00   0.50    0.06    --  104.75-125.00 -60.00   50
 31  ω     77.00 113.00   0.50    0.06    --  104.75-125.00 -60.00   72
 32  ω     -8.00  68.00   0.50    0.05    --   46.63 -91.00 167.00  152
 33  ω   -165.00-117.00   0.50    0.06    -- -102.00 -45.00  60.00   96
 34  ω   -133.00 -91.00   0.50    0.06    -- -102.00 -15.00 120.00   84
 35  ω   -173.00-138.00   0.50    0.06    -- -102.00 -15.00 120.00   70
 36  ω   -174.00-132.00   0.50    0.06    -- -102.00 -45.00 -60.00   84
 37  ω   -112.00 -71.00   0.50    0.05    --  -46.63-125.00 -60.00   82
 38  ω   -106.00 -76.00   0.50    0.05    --  -46.63-125.00 -90.00   60
 39  ω   -173.00 -71.00   0.50    0.06    -- -102.00-125.00-120.00  204
 40  ω   -170.00-135.00   0.50    0.06    -- -102.00 -94.00 -90.00   70
 41  ω   -124.00 -82.00   0.50    0.06    -- -102.00 -94.00 -90.00   84
 42  ω   -174.00 -77.00   0.50    0.06    -- -102.00 -91.00 167.00  194
;
_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      -0.0953732000
_diffrn_orient_matrix_UB_12      0.0553349000
_diffrn_orient_matrix_UB_13      -0.0464680000
_diffrn_orient_matrix_UB_21      0.1028273000
_diffrn_orient_matrix_UB_22      0.0642365000
_diffrn_orient_matrix_UB_23      -0.0453328000
_diffrn_orient_matrix_UB_31      0.0354078000
_diffrn_orient_matrix_UB_32      -0.1193985000
_diffrn_orient_matrix_UB_33      -0.0281588000
_diffrn_oxdiff_digest_frames     
;
0131814575d3a4ad11ab681184393beec4039085585
;
_diffrn_oxdiff_digest_hkl        
;
0144e2f08e0520b9371ab3951844aba80c9b94
;
_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                8175
_reflns_number_total             10092
_reflns_odcompleteness_completeness 99.22
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.526
_refine_diff_density_min         -5.668
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²+4.1820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
3.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), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), 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 0.46687(3) 0.43535(3) 0.24247(2) 0.02210(17) Uani 1 1 d . . . . .
S1 S 0.4893(3) 0.6752(3) 0.19934(13) 0.0266(6) Uani 1 1 d . . . . .
S2 S 0.4446(3) 0.4826(3) 0.12528(13) 0.0249(6) Uani 1 1 d . . . . .
Si1 Si 0.3012(3) 0.4219(3) 0.43598(16) 0.0271(7) Uani 1 1 d . . . . .
Si2 Si 0.1928(3) 0.7202(3) 0.30921(15) 0.0237(6) Uani 1 1 d . . . . .
Si3 Si 0.1735(3) 0.2573(3) 0.23181(15) 0.0269(7) Uani 1 1 d . . . . .
Si4 Si 0.6283(3) 0.0349(3) 0.29771(16) 0.0259(7) Uani 1 1 d . . . . .
Si5 Si 0.7393(3) 0.2206(3) 0.13262(15) 0.0250(7) Uani 1 1 d . . . . .
Si6 Si 0.7546(3) 0.5149(3) 0.31564(14) 0.0236(6) Uani 1 1 d . . . . .
C1 C 0.2932(11) 0.4410(11) 0.3522(5) 0.024(2) Uani 1 1 d . U . . .
C2 C 0.2513(10) 0.5473(10) 0.3060(5) 0.019(2) Uani 1 1 d . U . . .
C3 C 0.2100(12) 0.5002(12) 0.2577(6) 0.026(2) Uani 1 1 d . U . . .
H3 H 0.1753 0.5512 0.2225 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2312(12) 0.3612(11) 0.2725(6) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.2871(12) 0.3282(12) 0.3313(6) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.3147 0.2443 0.3519 0.033 Uiso 1 1 calc R . . . .
C6 C 0.1489(14) 0.3708(17) 0.4731(6) 0.044(4) Uani 1 1 d . . . . .
H6A H 0.0816 0.4420 0.4652 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.1516 0.3431 0.5175 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.1330 0.3001 0.4564 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.4314(15) 0.2915(13) 0.4636(7) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.4233 0.2136 0.4506 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.4250 0.2752 0.5086 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.5131 0.3184 0.4460 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.3188(14) 0.5657(13) 0.4654(6) 0.033(3) Uani 1 1 d . . . . .
H8A H 0.4024 0.5902 0.4502 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.3085 0.5457 0.5104 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.2547 0.6361 0.4509 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.0547(13) 0.7204(14) 0.3707(6) 0.034(3) Uani 1 1 d . . . . .
H9A H -0.0063 0.6712 0.3627 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.0151 0.8080 0.3706 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.0833 0.6821 0.4108 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.3103(12) 0.8108(11) 0.3271(6) 0.030(3) Uani 1 1 d . . . . .
H10A H 0.3510 0.7606 0.3624 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.2674 0.8917 0.3367 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.3738 0.8273 0.2914 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.1383(12) 0.8069(11) 0.2338(6) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.2091 0.8055 0.2012 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.1051 0.8952 0.2361 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.0722 0.7653 0.2246 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.0835(12) 0.3615(14) 0.1703(7) 0.035(3) Uani 1 1 d . . . . .
H12A H 0.0017 0.3970 0.1889 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.0709 0.3112 0.1413 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.1307 0.4308 0.1485 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.3010(14) 0.1476(14) 0.1979(6) 0.036(3) Uani 1 1 d . . . . .
H13A H 0.3609 0.1972 0.1695 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.2647 0.0975 0.1757 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.3444 0.0904 0.2308 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.0655(15) 0.1588(14) 0.2893(7) 0.042(3) Uani 1 1 d . . . . .
H14A H 0.1112 0.1100 0.3233 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.0353 0.1002 0.2694 0.062 Uiso 1 1 calc GR . . . .
H14C H -0.0061 0.2147 0.3051 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.6373(13) 0.2099(12) 0.2677(6) 0.032(3) Uani 1 1 d . . . . .
C16 C 0.6867(10) 0.2759(10) 0.2079(5) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.7224(15) 0.3903(12) 0.2162(7) 0.035(3) Uani 1 1 d . . . . .
H17 H 0.7576 0.4522 0.1842 0.042 Uiso 1 1 calc R . . . .
C18 C 0.6972(12) 0.3985(12) 0.2807(6) 0.030(3) Uani 1 1 d . . . . .
C19 C 0.6456(10) 0.2882(9) 0.3095(5) 0.015(2) Uani 1 1 d . U . . .
H19 H 0.6189 0.2675 0.3523 0.019 Uiso 1 1 calc R . . . .
C20 C 0.7860(13) -0.0333(13) 0.3266(6) 0.030(3) Uani 1 1 d . . . . .
H20A H 0.8519 -0.0322 0.2916 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.7830 -0.1210 0.3492 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.8044 0.0181 0.3539 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.5023(13) 0.0137(13) 0.3643(7) 0.034(3) Uani 1 1 d . . . . .
H21A H 0.5131 0.0640 0.3937 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.5078 -0.0763 0.3845 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.4199 0.0423 0.3496 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.6037(13) -0.0580(11) 0.2412(6) 0.032(3) Uani 1 1 d . . . . .
H22A H 0.5289 -0.0176 0.2213 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.5921 -0.1449 0.2626 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.6772 -0.0604 0.2101 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.8754(13) 0.0894(13) 0.1462(7) 0.035(3) Uani 1 1 d . . . . .
H23A H 0.9378 0.1180 0.1652 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.9139 0.0679 0.1069 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.8450 0.0142 0.1735 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.6166(11) 0.1674(12) 0.1001(6) 0.029(3) Uani 1 1 d . . . . .
H24A H 0.5802 0.0993 0.1303 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.6537 0.1358 0.0629 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.5507 0.2390 0.0896 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.8015(14) 0.3542(11) 0.0755(5) 0.032(3) Uani 1 1 d . . . . .
H25A H 0.7320 0.4209 0.0639 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.8441 0.3234 0.0390 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.8612 0.3889 0.0935 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.8360(13) 0.6294(13) 0.2568(6) 0.032(3) Uani 1 1 d . U . . .
H26A H 0.9129 0.5851 0.2380 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.8574 0.6945 0.2757 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.7810 0.6698 0.2251 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.6191(13) 0.5949(14) 0.3621(6) 0.032(3) Uani 1 1 d . . . . .
H27A H 0.5483 0.6235 0.3378 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.6446 0.6683 0.3730 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.5937 0.5347 0.3996 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.8653(12) 0.4262(13) 0.3699(6) 0.032(3) Uani 1 1 d . . . . .
H28A H 0.8288 0.3531 0.3960 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.8814 0.4820 0.3956 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.9443 0.3962 0.3469 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.4796(12) 0.6478(11) 0.1209(6) 0.027(3) Uani 1 1 d . . . . .
C30 C 0.3742(12) 0.7484(11) 0.0955(5) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.2582(13) 0.7230(12) 0.0850(7) 0.033(3) Uani 1 1 d . . . . .
H31 H 0.2409 0.6377 0.0937 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1684(15) 0.8212(14) 0.0621(6) 0.038(3) Uani 1 1 d . . . . .
H32 H 0.0895 0.8027 0.0560 0.046 Uiso 1 1 calc R . . . .
C33 C 0.1928(13) 0.9467(13) 0.0481(6) 0.036(3) Uani 1 1 d . . . . .
H33 H 0.1313 1.0140 0.0325 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3072(14) 0.9713(14) 0.0571(7) 0.041(3) Uani 1 1 d . . . . .
H34 H 0.3254 1.0563 0.0464 0.050 Uiso 1 1 calc R . . . .
C35 C 0.3975(14) 0.8749(11) 0.0818(6) 0.032(3) Uani 1 1 d . . . . .
H35 H 0.4747 0.8949 0.0892 0.039 Uiso 1 1 calc R . . . .
C36 C 0.6028(12) 0.6622(12) 0.0793(6) 0.026(2) Uani 1 1 d . . . . .
C37 C 0.6053(11) 0.6478(12) 0.0181(5) 0.026(2) Uani 1 1 d . . . . .
H37 H 0.5327 0.6280 0.0056 0.031 Uiso 1 1 calc R . . . .
C38 C 0.7102(13) 0.6619(14) -0.0231(6) 0.036(3) Uani 1 1 d . . . . .
H38 H 0.7092 0.6525 -0.0640 0.043 Uiso 1 1 calc R . . . .
C39 C 0.8197(14) 0.6901(14) -0.0063(6) 0.037(3) Uani 1 1 d . . . . .
H39 H 0.8938 0.6984 -0.0345 0.045 Uiso 1 1 calc R . . . .
C40 C 0.8140(15) 0.7053(15) 0.0539(7) 0.043(4) Uani 1 1 d . . . . .
H40 H 0.8867 0.7247 0.0665 0.052 Uiso 1 1 calc R . . . .
C41 C 0.7090(12) 0.6936(12) 0.0961(6) 0.030(3) Uani 1 1 d . . . . .
H41 H 0.7092 0.7068 0.1364 0.036 Uiso 1 1 calc R . . . .
C42 C 0.7086(17) 0.071(2) 0.4880(9) 0.066(6) Uani 1 1 d . . . . .
H42A H 0.7292 0.1299 0.4491 0.099 Uiso 1 1 calc GR . . . .
H42B H 0.6472 0.1162 0.5151 0.099 Uiso 1 1 calc GR . . . .
H42C H 0.6730 0.0005 0.4799 0.099 Uiso 1 1 calc GR . . . .
C43 C 0.822(2) 0.022(2) 0.5174(11) 0.077(6) Uani 1 1 d . U . . .
H43A H 0.8172 0.0672 0.5514 0.092 Uiso 1 1 calc R . . . .
H43B H 0.8155 -0.0680 0.5366 0.092 Uiso 1 1 calc R . . . .
C44 C 0.9426(17) 0.025(2) 0.4863(9) 0.065(5) Uani 1 1 d . . . . .
H44A H 0.9490 0.1159 0.4681 0.078 Uiso 1 1 calc R . . . .
H44B H 0.9457 -0.0173 0.4515 0.078 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 2.614(3) . ?
U1 S2 2.612(3) . ?
U1 C1 2.877(12) . ?
U1 C2 2.800(11) . ?
U1 C3 2.754(13) . ?
U1 C4 2.757(12) . ?
U1 C5 2.775(13) . ?
U1 C15 2.824(13) . ?
U1 C16 2.828(11) . ?
U1 C17 2.738(15) . ?
U1 C18 2.712(14) . ?
U1 C19 2.720(10) . ?
S1 C29 1.875(13) . ?
S2 C29 1.880(12) . ?
Si1 C1 1.863(12) . ?
Si1 C6 1.851(16) . ?
Si1 C7 1.902(14) . ?
Si1 C8 1.881(13) . ?
Si2 C2 1.900(11) . ?
Si2 C9 1.880(12) . ?
Si2 C10 1.878(13) . ?
Si2 C11 1.878(13) . ?
Si3 C4 1.843(13) . ?
Si3 C12 1.871(15) . ?
Si3 C13 1.863(14) . ?
Si3 C14 1.881(15) . ?
Si4 C15 1.888(13) . ?
Si4 C20 1.902(13) . ?
Si4 C21 1.871(14) . ?
Si4 C22 1.868(15) . ?
Si5 C16 1.901(12) . ?
Si5 C23 1.888(14) . ?
Si5 C24 1.845(13) . ?
Si5 C25 1.858(13) . ?
Si6 C18 1.865(14) . ?
Si6 C26 1.834(14) . ?
Si6 C27 1.881(13) . ?
Si6 C28 1.846(13) . ?
C1 C2 1.435(16) . ?
C1 C5 1.427(17) . ?
C2 C3 1.459(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.463(17) . ?
C4 C5 1.486(19) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.445(17) . ?
C15 C19 1.427(16) . ?
C16 C17 1.424(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.457(19) . ?
C18 C19 1.394(16) . ?
C19 H19 0.9500 . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.531(18) . ?
C29 C36 1.523(17) . ?
C30 C31 1.401(19) . ?
C30 C35 1.401(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(16) . ?
C36 C41 1.385(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.362(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.39(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(19) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.45(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.39(3) . ?
C44 C44 1.45(4) 2_756 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 U1 C1 103.1(2) . . ?
S1 U1 C2 80.3(2) . . ?
S1 U1 C3 89.0(3) . . ?
S1 U1 C4 119.6(3) . . ?
S1 U1 C5 129.1(3) . . ?
S1 U1 C15 134.8(3) . . ?
S1 U1 C16 111.4(2) . . ?
S1 U1 C17 86.1(3) . . ?
S1 U1 C18 89.6(3) . . ?
S1 U1 C19 118.5(2) . . ?
S2 U1 S1 72.64(9) . . ?
S2 U1 C1 134.5(3) . . ?
S2 U1 C2 109.9(2) . . ?
S2 U1 C3 85.2(3) . . ?
S2 U1 C4 91.6(3) . . ?
S2 U1 C5 122.4(3) . . ?
S2 U1 C15 107.4(3) . . ?
S2 U1 C16 83.4(3) . . ?
S2 U1 C17 89.9(3) . . ?
S2 U1 C18 120.2(3) . . ?
S2 U1 C19 132.1(2) . . ?
C2 U1 C1 29.2(3) . . ?
C2 U1 C15 135.4(3) . . ?
C2 U1 C16 164.9(3) . . ?
C3 U1 C1 49.4(4) . . ?
C3 U1 C2 30.4(3) . . ?
C3 U1 C4 30.8(4) . . ?
C3 U1 C5 50.0(4) . . ?
C3 U1 C15 136.1(4) . . ?
C3 U1 C16 152.2(3) . . ?
C4 U1 C1 50.1(4) . . ?
C4 U1 C2 50.5(3) . . ?
C4 U1 C5 31.2(4) . . ?
C4 U1 C15 105.6(4) . . ?
C4 U1 C16 124.4(3) . . ?
C5 U1 C1 29.2(3) . . ?
C5 U1 C2 48.9(3) . . ?
C5 U1 C15 90.3(4) . . ?
C5 U1 C16 118.2(3) . . ?
C15 U1 C1 106.3(3) . . ?
C15 U1 C16 29.6(3) . . ?
C16 U1 C1 135.7(3) . . ?
C17 U1 C1 135.5(4) . . ?
C17 U1 C2 151.1(4) . . ?
C17 U1 C3 173.9(4) . . ?
C17 U1 C4 153.3(4) . . ?
C17 U1 C5 136.0(4) . . ?
C17 U1 C15 49.0(4) . . ?
C17 U1 C16 29.6(3) . . ?
C18 U1 C1 104.8(4) . . ?
C18 U1 C2 122.9(3) . . ?
C18 U1 C3 152.8(4) . . ?
C18 U1 C4 143.1(4) . . ?
C18 U1 C5 113.2(4) . . ?
C18 U1 C15 50.1(4) . . ?
C18 U1 C16 50.4(4) . . ?
C18 U1 C17 31.0(4) . . ?
C18 U1 C19 29.7(3) . . ?
C19 U1 C1 90.7(3) . . ?
C19 U1 C2 117.8(3) . . ?
C19 U1 C3 137.3(3) . . ?
C19 U1 C4 114.9(4) . . ?
C19 U1 C5 88.1(3) . . ?
C19 U1 C15 29.8(3) . . ?
C19 U1 C16 48.7(3) . . ?
C19 U1 C17 48.7(4) . . ?
C29 S1 U1 88.0(4) . . ?
C29 S2 U1 87.9(4) . . ?
C1 Si1 C7 111.6(6) . . ?
C1 Si1 C8 118.1(6) . . ?
C6 Si1 C1 104.4(6) . . ?
C6 Si1 C7 108.1(7) . . ?
C6 Si1 C8 107.0(7) . . ?
C8 Si1 C7 107.1(6) . . ?
C9 Si2 C2 106.6(6) . . ?
C10 Si2 C2 115.5(5) . . ?
C10 Si2 C9 108.5(6) . . ?
C10 Si2 C11 107.6(6) . . ?
C11 Si2 C2 109.7(5) . . ?
C11 Si2 C9 108.8(6) . . ?
C4 Si3 C12 107.8(6) . . ?
C4 Si3 C13 113.4(7) . . ?
C4 Si3 C14 107.4(6) . . ?
C12 Si3 C14 109.7(7) . . ?
C13 Si3 C12 110.2(6) . . ?
C13 Si3 C14 108.2(6) . . ?
C15 Si4 C20 105.1(6) . . ?
C21 Si4 C15 109.6(6) . . ?
C21 Si4 C20 108.5(6) . . ?
C22 Si4 C15 116.7(6) . . ?
C22 Si4 C20 107.8(6) . . ?
C22 Si4 C21 108.9(6) . . ?
C23 Si5 C16 107.1(6) . . ?
C24 Si5 C16 115.5(5) . . ?
C24 Si5 C23 110.6(6) . . ?
C24 Si5 C25 108.4(6) . . ?
C25 Si5 C16 108.0(5) . . ?
C25 Si5 C23 106.9(6) . . ?
C18 Si6 C27 109.3(6) . . ?
C26 Si6 C18 111.2(6) . . ?
C26 Si6 C27 112.2(6) . . ?
C26 Si6 C28 109.0(7) . . ?
C28 Si6 C18 108.2(6) . . ?
C28 Si6 C27 106.8(6) . . ?
Si1 C1 U1 137.4(6) . . ?
C2 C1 U1 72.4(6) . . ?
C2 C1 Si1 132.7(9) . . ?
C5 C1 U1 71.5(7) . . ?
C5 C1 Si1 116.3(9) . . ?
C5 C1 C2 107.5(10) . . ?
Si2 C2 U1 131.0(5) . . ?
C1 C2 U1 78.3(6) . . ?
C1 C2 Si2 131.5(8) . . ?
C1 C2 C3 108.9(10) . . ?
C3 C2 U1 73.0(6) . . ?
C3 C2 Si2 116.0(8) . . ?
U1 C3 H3 115.1 . . ?
C2 C3 U1 76.5(7) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.4(11) . . ?
C4 C3 U1 74.7(7) . . ?
C4 C3 H3 125.8 . . ?
Si3 C4 U1 122.9(5) . . ?
C3 C4 U1 74.5(7) . . ?
C3 C4 Si3 124.9(11) . . ?
C3 C4 C5 104.9(10) . . ?
C5 C4 U1 75.1(7) . . ?
C5 C4 Si3 129.4(9) . . ?
U1 C5 H5 113.9 . . ?
C1 C5 U1 79.4(7) . . ?
C1 C5 C4 110.1(10) . . ?
C1 C5 H5 125.0 . . ?
C4 C5 U1 73.7(7) . . ?
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 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 137.1(7) . . ?
C16 C15 U1 75.3(7) . . ?
C16 C15 Si4 130.0(9) . . ?
C19 C15 U1 71.1(7) . . ?
C19 C15 Si4 119.4(9) . . ?
C19 C15 C16 105.8(10) . . ?
Si5 C16 U1 129.4(6) . . ?
C15 C16 U1 75.0(7) . . ?
C15 C16 Si5 131.5(9) . . ?
C17 C16 U1 71.7(7) . . ?
C17 C16 Si5 119.9(9) . . ?
C17 C16 C15 107.0(11) . . ?
U1 C17 H17 114.7 . . ?
C16 C17 U1 78.7(8) . . ?
C16 C17 H17 124.9 . . ?
C16 C17 C18 110.1(12) . . ?
C18 C17 U1 73.5(8) . . ?
C18 C17 H17 124.9 . . ?
Si6 C18 U1 123.3(6) . . ?
C17 C18 U1 75.5(8) . . ?
C17 C18 Si6 125.3(10) . . ?
C19 C18 U1 75.5(7) . . ?
C19 C18 Si6 129.2(10) . . ?
C19 C18 C17 104.3(11) . . ?
U1 C19 H19 114.0 . . ?
C15 C19 U1 79.1(7) . . ?
C15 C19 H19 123.6 . . ?
C18 C19 U1 74.8(7) . . ?
C18 C19 C15 112.7(10) . . ?
C18 C19 H19 123.6 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S1 C29 S2 111.0(6) . . ?
C30 C29 S1 105.5(8) . . ?
C30 C29 S2 111.3(9) . . ?
C36 C29 S1 111.6(9) . . ?
C36 C29 S2 107.0(8) . . ?
C36 C29 C30 110.5(10) . . ?
C31 C30 C29 125.0(11) . . ?
C31 C30 C35 118.4(12) . . ?
C35 C30 C29 116.6(12) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(12) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(14) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(13) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.7(13) . . ?
C35 C34 H34 119.1 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.9(14) . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C29 116.6(11) . . ?
C41 C36 C29 124.9(11) . . ?
C41 C36 C37 118.5(12) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(12) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(13) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 121.8 . . ?
C40 C39 C38 116.5(13) . . ?
C40 C39 H39 121.8 . . ?
C39 C40 H40 118.2 . . ?
C41 C40 C39 123.6(15) . . ?
C41 C40 H40 118.2 . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.2(13) . . ?
C40 C41 H41 120.4 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C42 C43 H43A 106.4 . . ?
C42 C43 H43B 106.4 . . ?
H43A C43 H43B 106.5 . . ?
C44 C43 C42 124(2) . . ?
C44 C43 H43A 106.4 . . ?
C44 C43 H43B 106.4 . . ?
C43 C44 C44 125(2) . 2_756 ?
C43 C44 H44A 106.0 . . ?
C43 C44 H44B 106.0 . . ?
C44 C44 H44A 106.0 2_756 . ?
C44 C44 H44B 106.0 2_756 . ?
H44A C44 H44B 106.3 . . ?

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 C29 S2 5.9(6) . . . . ?
U1 S1 C29 C30 126.6(7) . . . . ?
U1 S1 C29 C36 -113.4(8) . . . . ?
U1 S2 C29 S1 -5.9(6) . . . . ?
U1 S2 C29 C30 -123.1(8) . . . . ?
U1 S2 C29 C36 116.1(8) . . . . ?
U1 C1 C2 Si2 -135.4(10) . . . . ?
U1 C1 C2 C3 67.3(8) . . . . ?
U1 C1 C5 C4 -68.2(9) . . . . ?
U1 C2 C3 C4 68.6(8) . . . . ?
U1 C3 C4 Si3 -119.6(9) . . . . ?
U1 C3 C4 C5 69.5(8) . . . . ?
U1 C4 C5 C1 71.9(9) . . . . ?
U1 C15 C16 Si5 -129.8(10) . . . . ?
U1 C15 C16 C17 65.0(9) . . . . ?
U1 C15 C19 C18 -68.3(9) . . . . ?
U1 C16 C17 C18 67.6(10) . . . . ?
U1 C17 C18 Si6 -120.8(10) . . . . ?
U1 C17 C18 C19 70.5(8) . . . . ?
U1 C18 C19 C15 71.0(9) . . . . ?
S1 C29 C30 C31 -111.7(12) . . . . ?
S1 C29 C30 C35 68.4(11) . . . . ?
S1 C29 C36 C37 -177.9(9) . . . . ?
S1 C29 C36 C41 -1.0(16) . . . . ?
S2 C29 C30 C31 8.8(15) . . . . ?
S2 C29 C30 C35 -171.1(9) . . . . ?
S2 C29 C36 C37 60.4(13) . . . . ?
S2 C29 C36 C41 -122.6(12) . . . . ?
Si1 C1 C2 U1 139.3(11) . . . . ?
Si1 C1 C2 Si2 3.9(19) . . . . ?
Si1 C1 C2 C3 -153.4(10) . . . . ?
Si1 C1 C5 U1 -134.5(8) . . . . ?
Si1 C1 C5 C4 157.4(9) . . . . ?
Si2 C2 C3 U1 127.9(7) . . . . ?
Si2 C2 C3 C4 -163.5(8) . . . . ?
Si3 C4 C5 U1 120.6(10) . . . . ?
Si3 C4 C5 C1 -167.5(9) . . . . ?
Si4 C15 C16 U1 140.3(12) . . . . ?
Si4 C15 C16 Si5 11(2) . . . . ?
Si4 C15 C16 C17 -154.7(12) . . . . ?
Si4 C15 C19 U1 -134.1(9) . . . . ?
Si4 C15 C19 C18 157.6(9) . . . . ?
Si5 C16 C17 U1 125.5(8) . . . . ?
Si5 C16 C17 C18 -166.9(9) . . . . ?
Si6 C18 C19 U1 121.4(10) . . . . ?
Si6 C18 C19 C15 -167.6(10) . . . . ?
C1 C2 C3 U1 -70.9(8) . . . . ?
C1 C2 C3 C4 -2.3(13) . . . . ?
C2 C1 C5 U1 63.9(8) . . . . ?
C2 C1 C5 C4 -4.3(14) . . . . ?
C2 C3 C4 U1 -69.8(8) . . . . ?
C2 C3 C4 Si3 170.6(8) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C3 C4 C5 U1 -69.1(8) . . . . ?
C3 C4 C5 C1 2.8(14) . . . . ?
C5 C1 C2 U1 -63.3(9) . . . . ?
C5 C1 C2 Si2 161.3(10) . . . . ?
C5 C1 C2 C3 4.0(13) . . . . ?
C6 Si1 C1 U1 -155.6(9) . . . . ?
C6 Si1 C1 C2 91.1(13) . . . . ?
C6 Si1 C1 C5 -64.8(11) . . . . ?
C7 Si1 C1 U1 -39.0(10) . . . . ?
C7 Si1 C1 C2 -152.3(12) . . . . ?
C7 Si1 C1 C5 51.8(11) . . . . ?
C8 Si1 C1 U1 85.8(9) . . . . ?
C8 Si1 C1 C2 -27.6(14) . . . . ?
C8 Si1 C1 C5 176.5(9) . . . . ?
C12 Si3 C4 U1 -94.4(8) . . . . ?
C12 Si3 C4 C3 -0.7(12) . . . . ?
C12 Si3 C4 C5 167.8(11) . . . . ?
C13 Si3 C4 U1 28.0(9) . . . . ?
C13 Si3 C4 C3 121.6(11) . . . . ?
C13 Si3 C4 C5 -69.8(12) . . . . ?
C14 Si3 C4 U1 147.5(8) . . . . ?
C14 Si3 C4 C3 -118.9(11) . . . . ?
C14 Si3 C4 C5 49.7(13) . . . . ?
C15 C16 C17 U1 -67.3(9) . . . . ?
C15 C16 C17 C18 0.3(15) . . . . ?
C16 C15 C19 U1 68.0(9) . . . . ?
C16 C15 C19 C18 -0.3(15) . . . . ?
C16 C17 C18 U1 -71.0(10) . . . . ?
C16 C17 C18 Si6 168.2(9) . . . . ?
C16 C17 C18 C19 -0.5(15) . . . . ?
C17 C18 C19 U1 -70.5(9) . . . . ?
C17 C18 C19 C15 0.5(15) . . . . ?
C19 C15 C16 U1 -65.0(8) . . . . ?
C19 C15 C16 Si5 165.2(9) . . . . ?
C19 C15 C16 C17 0.0(14) . . . . ?
C20 Si4 C15 U1 -159.3(8) . . . . ?
C20 Si4 C15 C16 86.0(14) . . . . ?
C20 Si4 C15 C19 -65.8(11) . . . . ?
C21 Si4 C15 U1 -42.9(11) . . . . ?
C21 Si4 C15 C16 -157.6(13) . . . . ?
C21 Si4 C15 C19 50.6(12) . . . . ?
C22 Si4 C15 U1 81.4(10) . . . . ?
C22 Si4 C15 C16 -33.3(16) . . . . ?
C22 Si4 C15 C19 174.9(10) . . . . ?
C26 Si6 C18 U1 -90.3(7) . . . . ?
C26 Si6 C18 C17 5.3(13) . . . . ?
C26 Si6 C18 C19 171.1(11) . . . . ?
C27 Si6 C18 U1 34.1(8) . . . . ?
C27 Si6 C18 C17 129.7(12) . . . . ?
C27 Si6 C18 C19 -64.4(13) . . . . ?
C28 Si6 C18 U1 150.1(7) . . . . ?
C28 Si6 C18 C17 -114.3(12) . . . . ?
C28 Si6 C18 C19 51.5(13) . . . . ?
C29 C30 C31 C32 179.5(12) . . . . ?
C29 C30 C35 C34 178.6(12) . . . . ?
C29 C36 C37 C38 178.4(11) . . . . ?
C29 C36 C41 C40 -179.2(13) . . . . ?
C30 C29 C36 C37 -60.9(14) . . . . ?
C30 C29 C36 C41 116.0(14) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C30 C35 C34 -1.3(18) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C33 C34 C35 C30 3(2) . . . . ?
C35 C30 C31 C32 -0.6(19) . . . . ?
C36 C29 C30 C31 127.6(12) . . . . ?
C36 C29 C30 C35 -52.3(14) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C37 C36 C41 C40 -2.2(19) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
C41 C36 C37 C38 1.3(19) . . . . ?
C42 C43 C44 C44 -178(3) . . . 2_756 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.910
_oxdiff_exptl_absorpt_empirical_full_min 0.554
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound10
_database_code_depnum_ccdc_archive 'CCDC 2277715'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2022-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H82 N2 O2 Si6 U, C3 H3'
_chemical_formula_sum            'C59 H85 N2 O2 Si6 U'
_chemical_formula_weight         1260.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1Si1U1
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      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                   11.5856(2)
_cell_length_b                   12.8140(3)
_cell_length_c                   22.9235(3)
_cell_angle_alpha                95.9330(10)
_cell_angle_beta                 99.850(2)
_cell_angle_gamma                110.413(2)
_cell_volume                     3093.08(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22220
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2470
_cell_measurement_theta_min      3.7540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89311
_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    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_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  0.0783
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.593
_diffrn_reflns_theta_min         3.739
_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 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 117.00   0.50    0.05    --   46.91  60.00 115.00  166
  2  ω    110.00 162.00   0.50    0.06    --  104.75  60.00 115.00  104
  3  ω    140.00 166.00   0.50    0.06    --  104.75  45.00  30.00   52
  4  ω     98.00 124.00   0.50    0.06    --  104.75  45.00  30.00   52
  5  ω    108.00 136.00   0.50    0.06    --  104.75  30.00 -60.00   56
  6  ω    152.00 177.00   0.50    0.06    --  104.75  45.00-180.00   50
  7  ω     93.00 177.00   0.50    0.06    --  104.75  30.00-180.00  168
  8  ω     97.00 123.00   0.50    0.06    --  104.75  45.00-180.00   52
  9  ω     -8.00  25.00   0.50    0.05    --  -46.91  37.00  90.00   66
 10  ω    -34.00  24.00   0.50    0.05    --  -46.91  60.00 115.00  116
 11  ω    -67.00 -31.00   0.50    0.06    -- -102.00  61.00 150.00   72
 12  ω    -68.00 -31.00   0.50    0.06    -- -102.00  60.00 115.00   74
 13  ω    -57.00 -31.00   0.50    0.06    -- -102.00  61.00-120.00   52
 14  ω    -68.00 -33.00   0.50    0.06    -- -102.00  77.00-150.00   70
 15  ω   -100.00 -71.00   0.50    0.06    -- -102.00  77.00-150.00   58
 16  ω    -26.00  13.00   0.50    0.05    --   46.91 -19.00-180.00   78
 17  ω    -24.00  59.00   0.50    0.05    --   46.91 -60.00 -24.00  166
 18  ω     78.00 174.00   0.50    0.06    --  104.75 125.00  30.00  192
 19  ω     34.00  60.00   0.50    0.06    --  104.75 -60.00 -24.00   52
 20  ω     34.00  73.00   0.50    0.06    --  104.75 -61.00 -90.00   78
 21  ω     39.00  65.00   0.50    0.06    --  104.75 -77.00  30.00   52
 22  ω     34.00  73.00   0.50    0.06    --  104.75 -61.00 150.00   78
 23  ω     35.00 107.00   0.50    0.06    --  104.75 -94.00 150.00  144
 24  ω     50.00 116.00   0.50    0.06    --  104.75-125.00 150.00  132
 25  ω     45.00  87.00   0.50    0.05    --   46.91-125.00 120.00   84
 26  ω     18.00  95.00   0.50    0.05    --   46.91-125.00  30.00  154
 27  ω     32.00 117.00   0.50    0.06    --  104.75-125.00  30.00  170
 28  ω     43.00 100.00   0.50    0.06    --  104.75 -94.00  60.00  114
 29  ω     55.00  89.00   0.50    0.06    --  104.75 -94.00  90.00   68
 30  ω     87.00 117.00   0.50    0.06    --  104.75-125.00 -30.00   60
 31  ω     60.00  86.00   0.50    0.06    --  104.75-125.00 -30.00   52
 32  ω     39.00  66.00   0.50    0.06    --  104.75 -94.00 -90.00   54
 33  ω     81.00 116.00   0.50    0.06    --  104.75-125.00-150.00   70
 34  ω     83.00 109.00   0.50    0.06    --  104.75 -94.00 -90.00   52
 35  ω     56.00 104.00   0.50    0.06    --  104.75 -94.00   0.00   96
 36  ω   -117.00 -31.00   0.50    0.05    --  -46.91 -60.00 -24.00  172
 37  ω   -173.00 -86.00   0.50    0.06    -- -102.00 -60.00 -24.00  174
 38  ω   -172.00-106.00   0.50    0.06    -- -102.00 -45.00  30.00  132
 39  ω   -111.00 -78.00   0.50    0.05    --  -46.91-125.00  90.00   66
 40  ω   -142.00 -71.00   0.50    0.06    -- -102.00-125.00 120.00  142
 41  ω   -174.00-148.00   0.50    0.06    -- -102.00-125.00 120.00   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      0.0525005000
_diffrn_orient_matrix_UB_12      -0.0765627000
_diffrn_orient_matrix_UB_13      -0.0343604000
_diffrn_orient_matrix_UB_21      0.0577687000
_diffrn_orient_matrix_UB_22      0.0950108000
_diffrn_orient_matrix_UB_23      -0.0346256000
_diffrn_orient_matrix_UB_31      0.1228112000
_diffrn_orient_matrix_UB_32      0.0457877000
_diffrn_orient_matrix_UB_33      0.0492214000
_diffrn_oxdiff_digest_frames     
;
01dd778abaf5bd42801f97b8799f1138b1038924a85
;
_diffrn_oxdiff_digest_hkl        
;
01965427d414c5f7b9fc523298728eba0edf14
;
_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                11092
_reflns_number_total             12507
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+3.6671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57),
 C58(H58), C59(H59)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C),
 C56(H56A,H56B,H56C)
;
_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 0.52211(2) 0.71889(2) 0.77963(2) 0.01615(7) Uani 1 1 d . . . . .
Si1 Si 0.80792(13) 1.06106(13) 0.89429(6) 0.0246(3) Uani 1 1 d . . . . .
Si2 Si 0.77336(13) 1.00751(12) 0.71958(6) 0.0209(3) Uani 1 1 d . . . . .
Si3 Si 0.30366(12) 0.92820(12) 0.78309(6) 0.0209(3) Uani 1 1 d . . . . .
Si4 Si 0.39849(13) 0.69961(13) 0.94644(6) 0.0215(3) Uani 1 1 d . . . . .
Si5 Si 0.29820(13) 0.41619(12) 0.83602(6) 0.0218(3) Uani 1 1 d . . . . .
Si6 Si 0.83290(12) 0.66249(13) 0.87049(6) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.3055(3) 0.6099(3) 0.75278(15) 0.0206(8) Uani 1 1 d . . . . .
O2 O 0.6876(3) 0.7367(3) 0.73129(15) 0.0204(7) Uani 1 1 d . . . . .
N1 N 0.3704(4) 0.6863(4) 0.67680(19) 0.0194(9) Uani 1 1 d . . . . .
N2 N 0.5422(4) 0.5646(4) 0.70532(18) 0.0195(9) Uani 1 1 d . . . . .
C1 C 0.6729(5) 0.9588(4) 0.8326(2) 0.0206(11) Uani 1 1 d . . . . .
C2 C 0.6592(5) 0.9538(4) 0.7692(2) 0.0203(11) Uani 1 1 d . . . . .
C3 C 0.5287(5) 0.9216(4) 0.7441(2) 0.0193(10) Uani 1 1 d . . . . .
H3 H 0.4932 0.9105 0.7023 0.023 Uiso 1 1 calc R . . . .
C4 C 0.4578(5) 0.9081(4) 0.7895(2) 0.0208(11) Uani 1 1 d . . . . .
C5 C 0.5500(4) 0.9295(4) 0.8441(2) 0.0189(10) Uani 1 1 d . . . . .
H5 H 0.5315 0.9246 0.8828 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7691(6) 1.1920(6) 0.9016(3) 0.0389(16) Uani 1 1 d . . . . .
H6A H 0.7618 1.2173 0.8627 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.8363 1.2519 0.9316 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.6888 1.1750 0.9143 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.8176(5) 1.0164(6) 0.9695(2) 0.0353(15) Uani 1 1 d . . . . .
H7A H 0.7345 0.9947 0.9795 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.8790 1.0794 1.0000 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.8444 0.9518 0.9683 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.9707(5) 1.1075(6) 0.8801(3) 0.0315(14) Uani 1 1 d . . . . .
H8A H 0.9936 1.0413 0.8724 0.047 Uiso 1 1 calc GR . . . .
H8B H 1.0306 1.1600 0.9155 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.9735 1.1454 0.8451 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.9270(5) 0.9848(5) 0.7344(2) 0.0249(12) Uani 1 1 d . . . . .
H9A H 0.9976 1.0583 0.7445 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.9333 0.9408 0.6983 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.9302 0.9437 0.7680 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.6938(6) 0.9389(6) 0.6397(2) 0.0310(13) Uani 1 1 d . . . . .
H10A H 0.6740 0.8573 0.6353 0.047 Uiso 1 1 calc GR . . . .
H10B H 0.7501 0.9709 0.6132 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.6155 0.9527 0.6286 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.8072(6) 1.1628(5) 0.7259(3) 0.0340(14) Uani 1 1 d . . . . .
H11A H 0.7277 1.1747 0.7152 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.8614 1.1941 0.6985 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.8502 1.2009 0.7673 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.2979(6) 1.0201(6) 0.7251(3) 0.0333(14) Uani 1 1 d . . . . .
H12A H 0.3701 1.0923 0.7378 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.2192 1.0342 0.7208 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.3013 0.9821 0.6865 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.3040(5) 1.0079(5) 0.8562(3) 0.0304(13) Uani 1 1 d . . . . .
H13A H 0.3142 0.9648 0.8883 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.2239 1.0192 0.8533 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.3741 1.0816 0.8653 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.1564(5) 0.7989(5) 0.7611(2) 0.0255(12) Uani 1 1 d . . . . .
H14A H 0.1442 0.7663 0.7189 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.0841 0.8190 0.7664 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.1635 0.7435 0.7865 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.4834(4) 0.6550(4) 0.8911(2) 0.0174(10) Uani 1 1 d . . . . .
C16 C 0.4461(5) 0.5486(4) 0.8520(2) 0.0193(10) Uani 1 1 d . . . . .
C17 C 0.5566(5) 0.5447(4) 0.8352(2) 0.0189(10) Uani 1 1 d . . . . .
H17 H 0.5592 0.4834 0.8090 0.023 Uiso 1 1 calc R . . . .
C18 C 0.6626(5) 0.6437(5) 0.8624(2) 0.0222(11) Uani 1 1 d . . . . .
C19 C 0.6151(4) 0.7113(5) 0.8969(2) 0.0212(11) Uani 1 1 d . . . . .
H19 H 0.6645 0.7838 0.9205 0.025 Uiso 1 1 calc R . . . .
C20 C 0.5088(5) 0.8329(5) 0.9978(2) 0.0284(12) Uani 1 1 d . . . . .
H20A H 0.5875 0.8237 1.0148 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.4697 0.8496 1.0304 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.5272 0.8954 0.9751 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.3548(6) 0.5896(5) 0.9949(3) 0.0302(13) Uani 1 1 d . . . . .
H21A H 0.2922 0.5189 0.9703 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.3191 0.6156 1.0266 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.4303 0.5765 1.0132 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.2555(5) 0.7268(5) 0.9132(3) 0.0302(13) Uani 1 1 d . . . . .
H22A H 0.2769 0.7806 0.8856 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.2250 0.7584 0.9454 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.1893 0.6556 0.8910 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.3287(5) 0.3241(5) 0.8904(3) 0.0323(13) Uani 1 1 d . . . . .
H23A H 0.4043 0.3091 0.8855 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.2560 0.2524 0.8824 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.3419 0.3626 0.9316 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.1497(5) 0.4374(5) 0.8443(3) 0.0297(13) Uani 1 1 d . . . . .
H24A H 0.1495 0.4518 0.8871 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.0766 0.3694 0.8241 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.1454 0.5022 0.8261 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.2677(5) 0.3353(5) 0.7587(3) 0.0298(13) Uani 1 1 d . . . . .
H25A H 0.2404 0.3765 0.7289 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.2014 0.2606 0.7546 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.3453 0.3265 0.7519 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.8503(5) 0.5600(6) 0.8124(3) 0.0307(13) Uani 1 1 d . . . . .
H26A H 0.7974 0.4829 0.8152 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.9388 0.5675 0.8189 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.8238 0.5757 0.7723 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.9309(5) 0.8100(6) 0.8662(3) 0.0317(13) Uani 1 1 d . . . . .
H27A H 0.9003 0.8280 0.8274 0.048 Uiso 1 1 calc GR . . . .
H27B H 1.0191 0.8175 0.8699 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.9251 0.8622 0.8989 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.8900(6) 0.6352(6) 0.9463(3) 0.0367(15) Uani 1 1 d . . . . .
H28A H 0.8735 0.6837 0.9772 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.9809 0.6518 0.9531 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.8455 0.5556 0.9485 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.2769(4) 0.6187(5) 0.6966(2) 0.0190(10) Uani 1 1 d . . . . .
C30 C 0.1452(5) 0.5470(5) 0.6616(2) 0.0213(11) Uani 1 1 d . . . . .
C31 C 0.0531(5) 0.5137(5) 0.6950(2) 0.0209(11) Uani 1 1 d . . . . .
H31 H 0.0752 0.5383 0.7373 0.025 Uiso 1 1 calc R . . . .
C32 C -0.0711(5) 0.4448(5) 0.6671(2) 0.0245(11) Uani 1 1 d . . . . .
H32 H -0.1340 0.4234 0.6899 0.029 Uiso 1 1 calc R . . . .
C33 C -0.1016(5) 0.4075(5) 0.6049(2) 0.0236(11) Uani 1 1 d . . . . .
H33 H -0.1859 0.3604 0.5853 0.028 Uiso 1 1 calc R . . . .
C34 C -0.0098(5) 0.4388(5) 0.5717(2) 0.0239(12) Uani 1 1 d . . . . .
H34 H -0.0311 0.4115 0.5297 0.029 Uiso 1 1 calc R . . . .
C35 C 0.1141(5) 0.5102(4) 0.5995(2) 0.0211(11) Uani 1 1 d . . . . .
H35 H 0.1763 0.5334 0.5763 0.025 Uiso 1 1 calc R . . . .
C36 C 0.3558(4) 0.7214(4) 0.6198(2) 0.0167(10) Uani 1 1 d . . . . .
C37 C 0.2745(5) 0.7788(5) 0.6049(2) 0.0223(11) Uani 1 1 d . . . . .
H37 H 0.2236 0.7890 0.6317 0.027 Uiso 1 1 calc R . . . .
C38 C 0.2676(5) 0.8205(5) 0.5517(2) 0.0223(11) Uani 1 1 d . . . . .
H38 H 0.2113 0.8584 0.5421 0.027 Uiso 1 1 calc R . . . .
C39 C 0.3431(5) 0.8076(5) 0.5117(2) 0.0230(11) Uani 1 1 d . . . . .
C40 C 0.4217(5) 0.7485(5) 0.5263(2) 0.0247(12) Uani 1 1 d . . . . .
H40 H 0.4716 0.7368 0.4993 0.030 Uiso 1 1 calc R . . . .
C41 C 0.4282(5) 0.7065(5) 0.5794(2) 0.0238(12) Uani 1 1 d . . . . .
H41 H 0.4828 0.6668 0.5885 0.029 Uiso 1 1 calc R . . . .
C42 C 0.3417(5) 0.8609(5) 0.4561(2) 0.0303(13) Uani 1 1 d . . . . .
H42A H 0.2558 0.8559 0.4395 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.3697 0.8209 0.4261 0.046 Uiso 1 1 calc GR . . . .
H42C H 0.3988 0.9406 0.4665 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.6437(5) 0.6396(5) 0.6956(2) 0.0208(11) Uani 1 1 d . . . . .
C44 C 0.7121(5) 0.6257(5) 0.6471(2) 0.0195(10) Uani 1 1 d . . . . .
C45 C 0.8406(5) 0.6899(5) 0.6577(2) 0.0246(12) Uani 1 1 d . . . . .
H45 H 0.8841 0.7338 0.6964 0.030 Uiso 1 1 calc R . . . .
C46 C 0.9060(5) 0.6900(6) 0.6121(3) 0.0323(13) Uani 1 1 d . . . . .
H46 H 0.9938 0.7340 0.6197 0.039 Uiso 1 1 calc R . . . .
C47 C 0.8437(5) 0.6266(5) 0.5560(2) 0.0286(12) Uani 1 1 d . . . . .
H47 H 0.8887 0.6271 0.5250 0.034 Uiso 1 1 calc R . . . .
C48 C 0.7163(6) 0.5624(5) 0.5446(2) 0.0284(12) Uani 1 1 d . . . . .
H48 H 0.6735 0.5198 0.5056 0.034 Uiso 1 1 calc R . . . .
C49 C 0.6505(5) 0.5597(5) 0.5897(2) 0.0262(12) Uani 1 1 d . . . . .
H49 H 0.5634 0.5131 0.5820 0.031 Uiso 1 1 calc R . . . .
C50 C 0.4903(4) 0.4506(4) 0.6741(2) 0.0180(10) Uani 1 1 d . . . . .
C51 C 0.3771(5) 0.4122(5) 0.6304(2) 0.0227(11) Uani 1 1 d . . . . .
H51 H 0.3339 0.4618 0.6223 0.027 Uiso 1 1 calc R . . . .
C52 C 0.3284(5) 0.3028(5) 0.5993(2) 0.0266(12) Uani 1 1 d . . . . .
H52 H 0.2513 0.2776 0.5700 0.032 Uiso 1 1 calc R . . . .
C53 C 0.3900(5) 0.2281(5) 0.6100(2) 0.0258(12) Uani 1 1 d . . . . .
C54 C 0.4999(5) 0.2664(5) 0.6546(2) 0.0249(11) Uani 1 1 d . . . . .
H54 H 0.5413 0.2160 0.6639 0.030 Uiso 1 1 calc R . . . .
C55 C 0.5511(5) 0.3767(5) 0.6863(2) 0.0201(11) Uani 1 1 d . . . . .
H55 H 0.6274 0.4014 0.7161 0.024 Uiso 1 1 calc R . . . .
C56 C 0.3356(6) 0.1090(5) 0.5748(3) 0.0318(13) Uani 1 1 d . . . . .
H56A H 0.2529 0.0685 0.5831 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.3925 0.0698 0.5867 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.3260 0.1113 0.5317 0.048 Uiso 1 1 calc GR . . . .
C57 C 0.9860(7) 1.0617(7) 0.5513(4) 0.0510(19) Uani 1 1 d . . . . .
H57 H 0.9776 1.1040 0.5858 0.061 Uiso 1 1 calc R . . . .
C58 C 0.9704(6) 0.9493(7) 0.5483(4) 0.0484(18) Uani 1 1 d . . . . .
H58 H 0.9490 0.9128 0.5811 0.058 Uiso 1 1 calc R . . . .
C59 C 0.9852(6) 0.8896(7) 0.4992(4) 0.050(2) Uani 1 1 d . . . . .
H59 H 0.9758 0.8129 0.4991 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.340(3) . ?
U1 O2 2.331(3) . ?
U1 N1 2.586(4) . ?
U1 N2 2.574(4) . ?
U1 C3 2.781(5) . ?
U1 C4 2.772(5) . ?
U1 C5 2.823(5) . ?
U1 C15 2.823(5) . ?
U1 C16 2.863(5) . ?
U1 C17 2.793(5) . ?
U1 C18 2.755(6) . ?
U1 C19 2.745(5) . ?
Si1 C1 1.896(5) . ?
Si1 C6 1.882(7) . ?
Si1 C7 1.869(6) . ?
Si1 C8 1.866(6) . ?
Si2 C2 1.886(6) . ?
Si2 C9 1.882(5) . ?
Si2 C10 1.871(6) . ?
Si2 C11 1.874(7) . ?
Si3 C4 1.875(6) . ?
Si3 C12 1.872(7) . ?
Si3 C13 1.869(6) . ?
Si3 C14 1.863(6) . ?
Si4 C15 1.889(5) . ?
Si4 C20 1.866(6) . ?
Si4 C21 1.870(6) . ?
Si4 C22 1.864(6) . ?
Si5 C16 1.892(5) . ?
Si5 C23 1.875(6) . ?
Si5 C24 1.870(6) . ?
Si5 C25 1.869(6) . ?
Si6 C18 1.876(5) . ?
Si6 C26 1.859(6) . ?
Si6 C27 1.858(7) . ?
Si6 C28 1.864(6) . ?
O1 C29 1.301(6) . ?
O2 C43 1.297(6) . ?
N1 C29 1.312(7) . ?
N1 C36 1.428(7) . ?
N2 C43 1.305(7) . ?
N2 C50 1.425(7) . ?
C1 C2 1.427(7) . ?
C1 C5 1.419(7) . ?
C2 C3 1.416(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(8) . ?
C4 C5 1.431(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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.432(7) . ?
C15 C19 1.417(7) . ?
C16 C17 1.415(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(7) . ?
C18 C19 1.422(7) . ?
C19 H19 0.9500 . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.506(7) . ?
C30 C31 1.391(8) . ?
C30 C35 1.395(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(7) . ?
C36 C41 1.392(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(8) . ?
C39 C40 1.396(8) . ?
C39 C42 1.507(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(8) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.502(7) . ?
C44 C45 1.391(8) . ?
C44 C49 1.408(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(7) . ?
C50 C55 1.387(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.397(8) . ?
C53 C54 1.387(8) . ?
C53 C56 1.509(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(8) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.380(11) . ?
C57 C59 1.405(12) 2_776 ?
C58 H58 0.9500 . ?
C58 C59 1.365(12) . ?
C59 C57 1.405(12) 2_776 ?
C59 H59 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
O1 U1 N1 52.78(13) . . ?
O1 U1 N2 84.93(13) . . ?
O1 U1 C3 101.54(14) . . ?
O1 U1 C4 87.28(14) . . ?
O1 U1 C5 106.88(13) . . ?
O1 U1 C15 80.17(13) . . ?
O1 U1 C16 67.00(13) . . ?
O1 U1 C17 88.22(14) . . ?
O1 U1 C18 115.32(15) . . ?
O1 U1 C19 109.39(14) . . ?
O2 U1 O1 133.20(12) . . ?
O2 U1 N1 89.87(13) . . ?
O2 U1 N2 53.08(13) . . ?
O2 U1 C3 85.61(15) . . ?
O2 U1 C4 114.05(15) . . ?
O2 U1 C5 111.22(14) . . ?
O2 U1 C15 131.67(13) . . ?
O2 U1 C16 121.61(14) . . ?
O2 U1 C17 92.83(14) . . ?
O2 U1 C18 82.44(14) . . ?
O2 U1 C19 105.50(14) . . ?
N1 U1 C3 68.07(14) . . ?
N1 U1 C4 77.87(14) . . ?
N1 U1 C5 107.39(14) . . ?
N1 U1 C15 132.81(14) . . ?
N1 U1 C16 115.90(14) . . ?
N1 U1 C17 123.88(14) . . ?
N1 U1 C18 150.63(14) . . ?
N1 U1 C19 162.17(15) . . ?
N2 U1 N1 69.95(13) . . ?
N2 U1 C3 119.66(15) . . ?
N2 U1 C4 144.58(14) . . ?
N2 U1 C5 163.28(15) . . ?
N2 U1 C15 113.85(15) . . ?
N2 U1 C16 86.25(14) . . ?
N2 U1 C17 67.72(14) . . ?
N2 U1 C18 82.97(14) . . ?
N2 U1 C19 112.02(15) . . ?
C3 U1 C5 47.34(15) . . ?
C3 U1 C15 126.43(15) . . ?
C3 U1 C16 151.56(15) . . ?
C3 U1 C17 167.99(14) . . ?
C4 U1 C3 29.65(16) . . ?
C4 U1 C5 29.62(14) . . ?
C4 U1 C15 98.67(15) . . ?
C4 U1 C16 121.91(15) . . ?
C4 U1 C17 146.50(15) . . ?
C5 U1 C15 80.45(15) . . ?
C5 U1 C16 109.08(15) . . ?
C15 U1 C16 29.17(15) . . ?
C17 U1 C5 123.23(15) . . ?
C17 U1 C15 47.89(15) . . ?
C17 U1 C16 28.94(15) . . ?
C18 U1 C3 138.74(15) . . ?
C18 U1 C4 131.07(15) . . ?
C18 U1 C5 101.81(15) . . ?
C18 U1 C15 49.34(14) . . ?
C18 U1 C16 48.99(15) . . ?
C18 U1 C17 29.47(15) . . ?
C19 U1 C3 121.14(16) . . ?
C19 U1 C4 103.17(16) . . ?
C19 U1 C5 75.81(16) . . ?
C19 U1 C15 29.45(15) . . ?
C19 U1 C16 48.20(15) . . ?
C19 U1 C17 47.91(15) . . ?
C19 U1 C18 29.96(15) . . ?
C6 Si1 C1 103.2(3) . . ?
C7 Si1 C1 114.8(3) . . ?
C7 Si1 C6 107.1(3) . . ?
C8 Si1 C1 118.2(3) . . ?
C8 Si1 C6 105.7(3) . . ?
C8 Si1 C7 106.8(3) . . ?
C9 Si2 C2 118.4(3) . . ?
C10 Si2 C2 109.0(3) . . ?
C10 Si2 C9 105.9(3) . . ?
C10 Si2 C11 107.9(3) . . ?
C11 Si2 C2 106.1(3) . . ?
C11 Si2 C9 109.2(3) . . ?
C12 Si3 C4 106.7(3) . . ?
C13 Si3 C4 108.8(2) . . ?
C13 Si3 C12 107.3(3) . . ?
C14 Si3 C4 117.4(2) . . ?
C14 Si3 C12 107.8(3) . . ?
C14 Si3 C13 108.5(3) . . ?
C20 Si4 C15 109.4(2) . . ?
C20 Si4 C21 106.3(3) . . ?
C21 Si4 C15 108.7(3) . . ?
C22 Si4 C15 116.0(2) . . ?
C22 Si4 C20 106.6(3) . . ?
C22 Si4 C21 109.4(3) . . ?
C23 Si5 C16 106.5(2) . . ?
C24 Si5 C16 116.0(3) . . ?
C24 Si5 C23 108.1(3) . . ?
C25 Si5 C16 111.5(3) . . ?
C25 Si5 C23 107.1(3) . . ?
C25 Si5 C24 107.3(3) . . ?
C26 Si6 C18 110.5(2) . . ?
C26 Si6 C28 108.8(3) . . ?
C27 Si6 C18 110.9(3) . . ?
C27 Si6 C26 110.8(3) . . ?
C27 Si6 C28 107.6(3) . . ?
C28 Si6 C18 108.1(3) . . ?
C29 O1 U1 102.1(3) . . ?
C43 O2 U1 100.8(3) . . ?
C29 N1 U1 90.3(3) . . ?
C29 N1 C36 124.0(4) . . ?
C36 N1 U1 145.2(3) . . ?
C43 N2 U1 89.3(3) . . ?
C43 N2 C50 122.2(4) . . ?
C50 N2 U1 148.3(3) . . ?
Si1 C1 U1 145.9(3) . . ?
C2 C1 U1 75.0(3) . . ?
C2 C1 Si1 127.5(4) . . ?
C5 C1 U1 70.7(3) . . ?
C5 C1 Si1 116.4(4) . . ?
C5 C1 C2 106.9(4) . . ?
Si2 C2 U1 128.1(2) . . ?
C1 C2 U1 77.0(3) . . ?
C1 C2 Si2 133.7(4) . . ?
C3 C2 U1 69.9(3) . . ?
C3 C2 Si2 117.9(4) . . ?
C3 C2 C1 106.9(5) . . ?
U1 C3 H3 111.2 . . ?
C2 C3 U1 81.6(3) . . ?
C2 C3 H3 124.4 . . ?
C2 C3 C4 111.2(4) . . ?
C4 C3 U1 74.8(3) . . ?
C4 C3 H3 124.4 . . ?
Si3 C4 U1 133.5(2) . . ?
C3 C4 U1 75.5(3) . . ?
C3 C4 Si3 124.3(4) . . ?
C3 C4 C5 104.2(4) . . ?
C5 C4 U1 77.2(3) . . ?
C5 C4 Si3 125.7(4) . . ?
U1 C5 H5 113.0 . . ?
C1 C5 U1 81.0(3) . . ?
C1 C5 C4 110.8(5) . . ?
C1 C5 H5 124.6 . . ?
C4 C5 U1 73.2(3) . . ?
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 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 131.1(2) . . ?
C16 C15 U1 77.0(3) . . ?
C16 C15 Si4 128.8(4) . . ?
C19 C15 U1 72.2(3) . . ?
C19 C15 Si4 121.2(4) . . ?
C19 C15 C16 107.1(4) . . ?
Si5 C16 U1 129.1(2) . . ?
C15 C16 U1 73.9(3) . . ?
C15 C16 Si5 132.0(4) . . ?
C17 C16 U1 72.8(3) . . ?
C17 C16 Si5 120.1(4) . . ?
C17 C16 C15 106.4(4) . . ?
U1 C17 H17 115.3 . . ?
C16 C17 U1 78.3(3) . . ?
C16 C17 H17 124.4 . . ?
C18 C17 U1 73.8(3) . . ?
C18 C17 C16 111.2(4) . . ?
C18 C17 H17 124.4 . . ?
Si6 C18 U1 127.4(3) . . ?
C17 C18 U1 76.8(3) . . ?
C17 C18 Si6 126.6(4) . . ?
C17 C18 C19 105.1(4) . . ?
C19 C18 U1 74.6(3) . . ?
C19 C18 Si6 126.0(4) . . ?
U1 C19 H19 113.4 . . ?
C15 C19 U1 78.3(3) . . ?
C15 C19 C18 110.3(5) . . ?
C15 C19 H19 124.9 . . ?
C18 C19 U1 75.4(3) . . ?
C18 C19 H19 124.9 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 U1 51.9(2) . . ?
O1 C29 N1 114.7(4) . . ?
O1 C29 C30 117.2(5) . . ?
N1 C29 U1 62.9(3) . . ?
N1 C29 C30 128.0(5) . . ?
C30 C29 U1 167.7(4) . . ?
C31 C30 C29 116.3(4) . . ?
C31 C30 C35 120.1(5) . . ?
C35 C30 C29 123.6(5) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(5) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(5) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 N1 120.6(5) . . ?
C41 C36 N1 120.8(5) . . ?
C41 C36 C37 118.5(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C42 120.2(5) . . ?
C40 C39 C38 118.1(5) . . ?
C40 C39 C42 121.6(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(5) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(5) . . ?
C40 C41 H41 119.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 U1 52.8(2) . . ?
O2 C43 N2 115.7(5) . . ?
O2 C43 C44 117.4(5) . . ?
N2 C43 U1 63.6(3) . . ?
N2 C43 C44 126.9(5) . . ?
C44 C43 U1 166.0(4) . . ?
C45 C44 C43 117.9(4) . . ?
C45 C44 C49 118.6(5) . . ?
C49 C44 C43 123.2(5) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(5) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 N2 120.0(5) . . ?
C55 C50 N2 120.7(4) . . ?
C55 C50 C51 119.3(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C56 120.4(5) . . ?
C54 C53 C52 117.7(5) . . ?
C54 C53 C56 121.8(5) . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C50 C55 C54 119.7(5) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57 121.6 . . ?
C58 C57 C59 116.7(8) . 2_776 ?
C59 C57 H57 121.6 2_776 . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(8) . . ?
C59 C58 H58 119.3 . . ?
C57 C59 H59 119.1 2_776 . ?
C58 C59 C57 121.9(8) . 2_776 ?
C58 C59 H59 119.1 . . ?

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 O1 C29 N1 -3.8(5) . . . . ?
U1 O1 C29 C30 173.1(4) . . . . ?
U1 O2 C43 N2 -10.8(5) . . . . ?
U1 O2 C43 C44 168.0(4) . . . . ?
U1 N1 C29 O1 3.4(4) . . . . ?
U1 N1 C29 C30 -173.2(5) . . . . ?
U1 N1 C36 C37 -110.7(6) . . . . ?
U1 N1 C36 C41 64.9(8) . . . . ?
U1 N2 C43 O2 9.6(4) . . . . ?
U1 N2 C43 C44 -169.1(5) . . . . ?
U1 N2 C50 C51 66.3(8) . . . . ?
U1 N2 C50 C55 -114.1(6) . . . . ?
U1 C1 C2 Si2 -130.9(5) . . . . ?
U1 C1 C2 C3 63.9(3) . . . . ?
U1 C1 C5 C4 -68.1(4) . . . . ?
U1 C2 C3 C4 70.0(4) . . . . ?
U1 C3 C4 Si3 -133.2(4) . . . . ?
U1 C3 C4 C5 72.4(3) . . . . ?
U1 C4 C5 C1 73.2(4) . . . . ?
U1 C15 C16 Si5 -128.5(4) . . . . ?
U1 C15 C16 C17 66.0(4) . . . . ?
U1 C15 C19 C18 -69.5(4) . . . . ?
U1 C16 C17 C18 67.3(4) . . . . ?
U1 C17 C18 Si6 -127.0(4) . . . . ?
U1 C17 C18 C19 69.8(4) . . . . ?
U1 C18 C19 C15 71.4(4) . . . . ?
U1 C29 C30 C31 50.8(19) . . . . ?
U1 C29 C30 C35 -126.5(15) . . . . ?
U1 C43 C44 C45 71.3(15) . . . . ?
U1 C43 C44 C49 -102.5(14) . . . . ?
Si1 C1 C2 U1 151.0(4) . . . . ?
Si1 C1 C2 Si2 20.1(8) . . . . ?
Si1 C1 C2 C3 -145.0(4) . . . . ?
Si1 C1 C5 U1 -143.7(3) . . . . ?
Si1 C1 C5 C4 148.2(4) . . . . ?
Si2 C2 C3 U1 123.3(3) . . . . ?
Si2 C2 C3 C4 -166.6(4) . . . . ?
Si3 C4 C5 U1 134.9(4) . . . . ?
Si3 C4 C5 C1 -151.8(4) . . . . ?
Si4 C15 C16 U1 132.8(4) . . . . ?
Si4 C15 C16 Si5 4.3(8) . . . . ?
Si4 C15 C16 C17 -161.1(4) . . . . ?
Si4 C15 C19 U1 -127.8(4) . . . . ?
Si4 C15 C19 C18 162.7(4) . . . . ?
Si5 C16 C17 U1 125.7(3) . . . . ?
Si5 C16 C17 C18 -167.0(4) . . . . ?
Si6 C18 C19 U1 125.3(5) . . . . ?
Si6 C18 C19 C15 -163.2(4) . . . . ?
O1 C29 C30 C31 24.6(7) . . . . ?
O1 C29 C30 C35 -152.7(5) . . . . ?
O2 C43 C44 C45 28.3(7) . . . . ?
O2 C43 C44 C49 -145.5(5) . . . . ?
N1 C29 C30 C31 -158.9(5) . . . . ?
N1 C29 C30 C35 23.8(9) . . . . ?
N1 C36 C37 C38 175.0(5) . . . . ?
N1 C36 C41 C40 -174.8(5) . . . . ?
N2 C43 C44 C45 -153.1(5) . . . . ?
N2 C43 C44 C49 33.2(9) . . . . ?
N2 C50 C51 C52 178.5(5) . . . . ?
N2 C50 C55 C54 -179.0(5) . . . . ?
C1 C2 C3 U1 -68.8(4) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C1 C5 U1 66.8(4) . . . . ?
C2 C1 C5 C4 -1.3(6) . . . . ?
C2 C3 C4 U1 -74.4(4) . . . . ?
C2 C3 C4 Si3 152.3(4) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C3 C4 C5 U1 -71.2(3) . . . . ?
C3 C4 C5 C1 2.0(6) . . . . ?
C5 C1 C2 U1 -63.9(4) . . . . ?
C5 C1 C2 Si2 165.2(4) . . . . ?
C5 C1 C2 C3 0.0(6) . . . . ?
C6 Si1 C1 U1 -155.5(5) . . . . ?
C6 Si1 C1 C2 81.1(5) . . . . ?
C6 Si1 C1 C5 -61.2(5) . . . . ?
C7 Si1 C1 U1 -39.3(6) . . . . ?
C7 Si1 C1 C2 -162.7(5) . . . . ?
C7 Si1 C1 C5 55.1(5) . . . . ?
C8 Si1 C1 U1 88.3(5) . . . . ?
C8 Si1 C1 C2 -35.1(6) . . . . ?
C8 Si1 C1 C5 -177.4(4) . . . . ?
C9 Si2 C2 U1 -65.5(4) . . . . ?
C9 Si2 C2 C1 45.2(6) . . . . ?
C9 Si2 C2 C3 -150.9(4) . . . . ?
C10 Si2 C2 U1 55.6(4) . . . . ?
C10 Si2 C2 C1 166.3(5) . . . . ?
C10 Si2 C2 C3 -29.9(5) . . . . ?
C11 Si2 C2 U1 171.5(3) . . . . ?
C11 Si2 C2 C1 -77.8(6) . . . . ?
C11 Si2 C2 C3 86.1(4) . . . . ?
C12 Si3 C4 U1 -125.3(4) . . . . ?
C12 Si3 C4 C3 -21.9(5) . . . . ?
C12 Si3 C4 C5 126.9(5) . . . . ?
C13 Si3 C4 U1 119.2(4) . . . . ?
C13 Si3 C4 C3 -137.4(5) . . . . ?
C13 Si3 C4 C5 11.4(6) . . . . ?
C14 Si3 C4 U1 -4.3(4) . . . . ?
C14 Si3 C4 C3 99.0(5) . . . . ?
C14 Si3 C4 C5 -112.2(5) . . . . ?
C15 C16 C17 U1 -66.8(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C15 C19 U1 69.7(4) . . . . ?
C16 C15 C19 C18 0.2(6) . . . . ?
C16 C17 C18 U1 -70.2(4) . . . . ?
C16 C17 C18 Si6 162.8(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 U1 -71.3(4) . . . . ?
C17 C18 C19 C15 0.1(6) . . . . ?
C19 C15 C16 U1 -66.4(4) . . . . ?
C19 C15 C16 Si5 165.0(4) . . . . ?
C19 C15 C16 C17 -0.4(6) . . . . ?
C20 Si4 C15 U1 -85.4(3) . . . . ?
C20 Si4 C15 C16 166.1(5) . . . . ?
C20 Si4 C15 C19 7.7(5) . . . . ?
C21 Si4 C15 U1 158.9(3) . . . . ?
C21 Si4 C15 C16 50.3(5) . . . . ?
C21 Si4 C15 C19 -108.0(5) . . . . ?
C22 Si4 C15 U1 35.2(4) . . . . ?
C22 Si4 C15 C16 -73.4(5) . . . . ?
C22 Si4 C15 C19 128.3(4) . . . . ?
C23 Si5 C16 U1 164.5(3) . . . . ?
C23 Si5 C16 C15 -91.0(5) . . . . ?
C23 Si5 C16 C17 72.8(5) . . . . ?
C24 Si5 C16 U1 -75.2(4) . . . . ?
C24 Si5 C16 C15 29.3(6) . . . . ?
C24 Si5 C16 C17 -166.9(4) . . . . ?
C25 Si5 C16 U1 48.0(4) . . . . ?
C25 Si5 C16 C15 152.5(5) . . . . ?
C25 Si5 C16 C17 -43.7(5) . . . . ?
C26 Si6 C18 U1 -78.2(4) . . . . ?
C26 Si6 C18 C17 23.8(6) . . . . ?
C26 Si6 C18 C19 -176.3(5) . . . . ?
C27 Si6 C18 U1 45.1(4) . . . . ?
C27 Si6 C18 C17 147.1(5) . . . . ?
C27 Si6 C18 C19 -53.1(6) . . . . ?
C28 Si6 C18 U1 162.8(3) . . . . ?
C28 Si6 C18 C17 -95.2(5) . . . . ?
C28 Si6 C18 C19 64.7(6) . . . . ?
C29 N1 C36 C37 58.2(7) . . . . ?
C29 N1 C36 C41 -126.2(5) . . . . ?
C29 C30 C31 C32 -178.3(5) . . . . ?
C29 C30 C35 C34 176.5(5) . . . . ?
C30 C31 C32 C33 1.2(9) . . . . ?
C31 C30 C35 C34 -0.7(8) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C32 C33 C34 C35 -1.6(9) . . . . ?
C33 C34 C35 C30 1.9(8) . . . . ?
C35 C30 C31 C32 -0.8(8) . . . . ?
C36 N1 C29 U1 -173.7(5) . . . . ?
C36 N1 C29 O1 -170.3(4) . . . . ?
C36 N1 C29 C30 13.1(8) . . . . ?
C36 C37 C38 C39 -0.7(8) . . . . ?
C37 C36 C41 C40 0.9(7) . . . . ?
C37 C38 C39 C40 2.0(7) . . . . ?
C37 C38 C39 C42 -175.5(5) . . . . ?
C38 C39 C40 C41 -1.9(8) . . . . ?
C39 C40 C41 C36 0.4(8) . . . . ?
C41 C36 C37 C38 -0.7(7) . . . . ?
C42 C39 C40 C41 175.7(5) . . . . ?
C43 N2 C50 C51 -108.4(6) . . . . ?
C43 N2 C50 C55 71.3(7) . . . . ?
C43 C44 C45 C46 -172.9(5) . . . . ?
C43 C44 C49 C48 171.4(5) . . . . ?
C44 C45 C46 C47 0.0(9) . . . . ?
C45 C44 C49 C48 -2.4(9) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
C46 C47 C48 C49 -1.1(10) . . . . ?
C47 C48 C49 C44 2.3(9) . . . . ?
C49 C44 C45 C46 1.2(9) . . . . ?
C50 N2 C43 U1 177.2(5) . . . . ?
C50 N2 C43 O2 -173.2(4) . . . . ?
C50 N2 C43 C44 8.1(8) . . . . ?
C50 C51 C52 C53 -0.4(9) . . . . ?
C51 C50 C55 C54 0.7(8) . . . . ?
C51 C52 C53 C54 2.4(9) . . . . ?
C51 C52 C53 C56 -179.3(6) . . . . ?
C52 C53 C54 C55 -2.8(8) . . . . ?
C53 C54 C55 C50 1.3(8) . . . . ?
C55 C50 C51 C52 -1.1(8) . . . . ?
C56 C53 C54 C55 178.9(5) . . . . ?
C57 C58 C59 C57 -1.5(12) . . . 2_776 ?
C59 C57 C58 C59 1.4(11) 2_776 . . . ?

_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 1.261
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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 2277712'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H72 N2 Si6 U'
_chemical_formula_sum            'C42 H72 N2 Si6 U'
_chemical_formula_weight         1011.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0216(4)
_cell_length_b                   22.2346(5)
_cell_length_c                   23.1886(4)
_cell_angle_alpha                92.121(2)
_cell_angle_beta                 101.119(2)
_cell_angle_gamma                97.782(2)
_cell_volume                     6013.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26310
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.1370
_cell_measurement_theta_min      3.8570
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    8.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52301
_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    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24360
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.868
_diffrn_reflns_theta_min         3.788
_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 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  27.00   0.50    0.81    --  -46.95  23.00 -17.00   62
  2  ω    -16.00  11.00   0.50    0.81    --  -46.95  19.00 120.00   54
  3  ω    -68.00 -35.00   0.50    1.00    -- -102.00  61.00 120.00   66
  4  ω    -57.00 -31.00   0.50    1.00    -- -102.00 125.00  30.00   52
  5  ω    -69.00 -29.00   0.50    1.00    -- -102.00  61.00-120.00   80
  6  ω   -111.00 -70.00   0.50    1.00    -- -102.00 125.00  30.00   82
  7  ω   -115.00 -70.00   0.50    1.00    -- -102.00 132.00  27.74   90
  8  ω   -108.00 -35.00   0.50    0.81    --  -46.95 -23.00 177.00  146
  9  ω    -24.00  30.00   0.50    0.81    --   46.95 -23.00 177.00  108
 10  ω    -26.00  42.00   0.50    0.81    --   46.95 -37.00 120.00  136
 11  ω     42.00 116.00   0.50    0.81    --   46.95  23.00 -17.00  148
 12  ω     96.00 177.00   0.50    1.00    --  104.75  23.00 -17.00  162
 13  ω    123.00 152.00   0.50    1.00    --  104.75  15.00  90.00   58
 14  ω    125.00 156.00   0.50    1.00    --  104.75  15.00  60.00   62
 15  ω     76.00 170.00   0.50    1.00    --  104.75 125.00 -30.00  188
 16  ω    142.00 176.00   0.50    1.00    --  104.75 125.00   0.00   68
 17  ω    137.00 164.00   0.50    1.00    --  104.75 125.00-120.00   54
 18  ω    136.00 177.00   0.50    1.00    --  104.75  45.00-180.00   82
 19  ω     83.00 136.00   0.50    1.00    --  104.75 125.00   0.00  106
 20  ω     77.00 127.00   0.50    1.00    --  104.75 125.00-120.00  100
 21  ω     92.00 132.00   0.50    1.00    --  104.75  45.00-180.00   80
 22  ω     45.00  70.00   0.50    0.81    --   46.95  37.00-120.00   50
 23  ω     32.00  72.00   0.50    1.00    --  104.75 -61.00   0.00   80
 24  ω     33.00  73.00   0.50    1.00    --  104.75 -61.00  30.00   80
 25  ω     38.00  77.00   0.50    1.00    --  104.75 -77.00   0.00   78
 26  ω     80.00 116.00   0.50    1.00    --  104.75-125.00   0.00   72
 27  ω     76.00 112.00   0.50    1.00    --  104.75-125.00 -30.00   72
 28  ω     57.00 114.00   0.50    1.00    --  104.75-125.00-150.00  114
 29  ω     32.00 117.00   0.50    1.00    --  104.75-125.00 -60.00  170
 30  ω     41.00  80.00   0.50    1.00    --  104.75 -94.00-180.00   78
 31  ω     36.00  63.00   0.50    1.00    --  104.75 -61.00-150.00   54
 32  ω     33.00 108.00   0.50    1.00    --  104.75 -77.00 -90.00  150
 33  ω     30.00  94.00   0.50    0.81    --   46.95-125.00  30.00  128
 34  ω     34.00  62.00   0.50    1.00    --  104.75 -61.00 120.00   56
 35  ω     33.00  73.00   0.50    1.00    --  104.75 -61.00  90.00   80
 36  ω     33.00 115.00   0.50    1.00    --  104.75-125.00 150.00  164
 37  ω     33.00  91.00   0.50    1.00    --  104.75 -77.00 -30.00  116
 38  ω     34.00  59.00   0.50    1.00    --  104.75 -61.00 -30.00   50
 39  ω    -24.00  62.00   0.50    0.81    --   46.95 -57.00-120.00  172
 40  ω   -119.00 -75.00   0.50    0.81    --  -46.95-125.00 -90.00   88
 41  ω   -173.00 -94.00   0.50    1.00    -- -102.00 -45.00 -60.00  158
 42  ω   -171.00-124.00   0.50    1.00    -- -102.00 -45.00 150.00   94
 43  ω   -175.00-116.00   0.50    1.00    -- -102.00 -23.00 177.00  118
;
_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      -0.0681480000
_diffrn_orient_matrix_UB_12      -0.0631711000
_diffrn_orient_matrix_UB_13      0.0035189000
_diffrn_orient_matrix_UB_21      0.1130022000
_diffrn_orient_matrix_UB_22      -0.0257169000
_diffrn_orient_matrix_UB_23      0.0198922000
_diffrn_orient_matrix_UB_31      -0.0033681000
_diffrn_orient_matrix_UB_32      0.0160956000
_diffrn_orient_matrix_UB_33      0.0647733000
_diffrn_oxdiff_digest_frames     
;
0157bc883dc99d20d394b0aeb8f1d3d0f604206d0ae
;
_diffrn_oxdiff_digest_hkl        
;
0113b289d280dad36b2f1ba95781e3cfb7b0dd
;
_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                19525
_reflns_number_total             24360
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 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 1.171.40.84a (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         8.297
_refine_diff_density_min         -4.498
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         24360
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.1078
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+188.7739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.3025
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.806(3)
 0.194(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C47(H47), C59(H59), C61(H61),
  C72(H72), C73(H73), C75(H75), C76(H76), C79(H79), C80(H80), C82(H82), C83(H83)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,
 H77B,H77C), C84(H84A,H84B,H84C)
;
_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 0.74673(4) 0.23632(2) 0.81293(2) 0.03000(15) Uani 1 1 d . . . . .
Si1 Si 0.4582(4) 0.2598(2) 0.87677(18) 0.0376(10) Uani 1 1 d . . . . .
Si2 Si 0.6649(4) 0.1512(2) 0.95603(17) 0.0358(9) Uani 1 1 d . . . . .
Si3 Si 0.9196(4) 0.3857(2) 0.93764(19) 0.0417(10) Uani 1 1 d . . . . .
Si4 Si 1.0462(4) 0.2533(2) 0.75371(17) 0.0368(10) Uani 1 1 d . . . . .
Si5 Si 0.7729(4) 0.1556(2) 0.65710(16) 0.0324(9) Uani 1 1 d . . . . .
Si6 Si 0.6710(4) 0.3933(2) 0.71390(19) 0.0403(10) Uani 1 1 d . . . . .
N1 N 0.6026(12) 0.1839(6) 0.7747(5) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.8559(16) 0.1811(8) 0.8423(6) 0.052(4) Uani 1 1 d . . . . .
C1 C 0.6163(13) 0.2655(7) 0.8934(6) 0.031(3) Uani 1 1 d . U . . .
C2 C 0.6960(13) 0.2254(8) 0.9249(7) 0.036(3) Uani 1 1 d . U . . .
C3 C 0.8073(14) 0.2614(8) 0.9333(7) 0.036(3) Uani 1 1 d . U . . .
H3 H 0.8743 0.2476 0.9514 0.044 Uiso 1 1 calc R . . . .
C4 C 0.8050(14) 0.3193(8) 0.9116(7) 0.036(3) Uani 1 1 d . U . . .
C5 C 0.6854(13) 0.3224(7) 0.8879(7) 0.034(3) Uani 1 1 d . U . . .
H5 H 0.6573 0.3563 0.8716 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4212(18) 0.3094(10) 0.8149(8) 0.054(5) Uani 1 1 d . U . . .
H6A H 0.4402 0.3513 0.8293 0.080 Uiso 1 1 calc GR . . . .
H6B H 0.3407 0.3006 0.7985 0.080 Uiso 1 1 calc GR . . . .
H6C H 0.4638 0.3019 0.7850 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.4142(16) 0.2945(10) 0.9429(8) 0.051(5) Uani 1 1 d . U . . .
H7A H 0.4301 0.3380 0.9435 0.077 Uiso 1 1 calc GR . . . .
H7B H 0.4564 0.2807 0.9782 0.077 Uiso 1 1 calc GR . . . .
H7C H 0.3336 0.2823 0.9407 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.3750(12) 0.1835(9) 0.8581(8) 0.041(4) Uani 1 1 d . U . . .
H8A H 0.2962 0.1851 0.8596 0.061 Uiso 1 1 calc GR . . . .
H8B H 0.4050 0.1558 0.8858 0.061 Uiso 1 1 calc GR . . . .
H8C H 0.3803 0.1698 0.8191 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.5528(16) 0.1549(9) 1.0023(7) 0.045(4) Uani 1 1 d . U . . .
H9A H 0.4868 0.1687 0.9793 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.5834 0.1827 1.0360 0.068 Uiso 1 1 calc GR . . . .
H9C H 0.5310 0.1152 1.0150 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.6131(15) 0.0850(8) 0.8998(7) 0.040(4) Uani 1 1 d . U . . .
H10A H 0.5990 0.0483 0.9195 0.060 Uiso 1 1 calc R . . . .
H10B H 0.5435 0.0919 0.8744 0.060 Uiso 1 1 calc R . . . .
H10C H 0.6704 0.0810 0.8768 0.060 Uiso 1 1 calc R . . . .
C11 C 0.7990(16) 0.1369(8) 1.0045(7) 0.044(4) Uani 1 1 d . U . . .
H11A H 0.8555 0.1321 0.9812 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.7841 0.1004 1.0245 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.8268 0.1706 1.0330 0.066 Uiso 1 1 calc GR . . . .
C12 C 1.0489(18) 0.3593(11) 0.9822(10) 0.059(5) Uani 1 1 d . U . . .
H12A H 1.0268 0.3355 1.0129 0.089 Uiso 1 1 calc GR . . . .
H12B H 1.1035 0.3940 0.9993 0.089 Uiso 1 1 calc GR . . . .
H12C H 1.0827 0.3350 0.9572 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.968(2) 0.4330(9) 0.8813(8) 0.055(5) Uani 1 1 d . U . . .
H13A H 1.0059 0.4719 0.8994 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.9032 0.4387 0.8517 0.082 Uiso 1 1 calc GR . . . .
H13C H 1.0204 0.4133 0.8635 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.8573(18) 0.4358(10) 0.9850(9) 0.055(5) Uani 1 1 d . U . . .
H14A H 0.7864 0.4456 0.9633 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.9099 0.4726 0.9971 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.8436 0.4152 1.0192 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.8925(12) 0.2657(7) 0.7367(6) 0.029(3) Uani 1 1 d . U . . .
C16 C 0.7899(13) 0.2292(7) 0.7009(6) 0.033(3) Uani 1 1 d . U . . .
C17 C 0.7019(15) 0.2670(7) 0.6957(7) 0.037(3) Uani 1 1 d . U . . .
H17 H 0.6284 0.2567 0.6731 0.044 Uiso 1 1 calc R . . . .
C18 C 0.7434(12) 0.3226(7) 0.7301(6) 0.028(3) Uani 1 1 d . U . . .
C19 C 0.8616(14) 0.3216(7) 0.7532(7) 0.034(3) Uani 1 1 d . U . . .
H19 H 0.9111 0.3533 0.7758 0.041 Uiso 1 1 calc R . . . .
C20 C 1.1150(15) 0.2958(9) 0.8265(8) 0.045(4) Uani 1 1 d . U . . .
H20A H 1.1343 0.3381 0.8205 0.068 Uiso 1 1 calc GR . . . .
H20B H 1.1832 0.2795 0.8431 0.068 Uiso 1 1 calc GR . . . .
H20C H 1.0624 0.2913 0.8529 0.068 Uiso 1 1 calc GR . . . .
C21 C 1.1174(16) 0.2871(9) 0.6944(8) 0.047(4) Uani 1 1 d . U . . .
H21A H 1.0687 0.2755 0.6566 0.070 Uiso 1 1 calc GR . . . .
H21B H 1.1893 0.2723 0.6958 0.070 Uiso 1 1 calc GR . . . .
H21C H 1.1305 0.3306 0.7005 0.070 Uiso 1 1 calc GR . . . .
C22 C 1.0716(14) 0.1727(8) 0.7580(6) 0.037(3) Uani 1 1 d . U . . .
H22A H 1.0337 0.1540 0.7871 0.055 Uiso 1 1 calc GR . . . .
H22B H 1.1524 0.1713 0.7689 0.055 Uiso 1 1 calc GR . . . .
H22C H 1.0419 0.1512 0.7204 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.8822(17) 0.1585(9) 0.6101(8) 0.047(4) Uani 1 1 d . U . . .
H23A H 0.8724 0.1205 0.5873 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.9574 0.1656 0.6346 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.8732 0.1908 0.5841 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.6296(15) 0.1475(8) 0.6071(7) 0.039(4) Uani 1 1 d . U . . .
H24A H 0.5709 0.1375 0.6294 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.6244 0.1157 0.5772 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.6199 0.1851 0.5891 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.7815(15) 0.0889(8) 0.6999(8) 0.044(4) Uani 1 1 d . U . . .
H25A H 0.7689 0.0530 0.6737 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.7242 0.0861 0.7237 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.8561 0.0922 0.7249 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.649(2) 0.4399(10) 0.7782(9) 0.058(5) Uani 1 1 d . U . . .
H26A H 0.7210 0.4533 0.8041 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.5990 0.4157 0.7991 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.6141 0.4746 0.7646 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.765(2) 0.4432(9) 0.6745(10) 0.059(5) Uani 1 1 d . U . . .
H27A H 0.7318 0.4793 0.6648 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.7724 0.4218 0.6390 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.8393 0.4541 0.6994 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.529(2) 0.3714(10) 0.6640(10) 0.062(5) Uani 1 1 d . U . . .
H28A H 0.4738 0.3554 0.6865 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.5349 0.3410 0.6347 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.5052 0.4065 0.6451 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.5038(15) 0.1545(8) 0.7420(7) 0.040(4) Uani 1 1 d . U . . .
C30 C 0.4207(13) 0.1863(7) 0.7081(7) 0.033(3) Uani 1 1 d . U . . .
H30 H 0.4381 0.2283 0.7073 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3154(13) 0.1582(7) 0.6765(6) 0.033(3) Uani 1 1 d . U . . .
H31 H 0.2632 0.1812 0.6565 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2883(15) 0.0944(8) 0.6748(7) 0.039(4) Uani 1 1 d . U . . .
C33 C 0.3720(14) 0.0626(8) 0.7046(7) 0.037(3) Uani 1 1 d . U . . .
H33 H 0.3581 0.0204 0.7030 0.044 Uiso 1 1 calc R . . . .
C34 C 0.4745(15) 0.0924(8) 0.7363(7) 0.037(3) Uani 1 1 d . U . . .
H34 H 0.5274 0.0690 0.7551 0.045 Uiso 1 1 calc R . . . .
C35 C 0.1747(16) 0.0619(8) 0.6431(8) 0.045(4) Uani 1 1 d . U . . .
H35A H 0.1239 0.0910 0.6313 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.1428 0.0346 0.6688 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.1846 0.0392 0.6089 0.067 Uiso 1 1 calc GR . . . .
C36 C 0.9300(13) 0.1435(7) 0.8729(6) 0.030(3) Uani 1 1 d . U . . .
C37 C 0.9030(16) 0.0813(9) 0.8656(8) 0.045(4) Uani 1 1 d . U . . .
H37 H 0.8368 0.0642 0.8392 0.054 Uiso 1 1 calc R . . . .
C38 C 0.9708(14) 0.0443(8) 0.8960(7) 0.036(3) Uani 1 1 d . U . . .
H38 H 0.9497 0.0024 0.8908 0.043 Uiso 1 1 calc R . . . .
C39 C 1.0767(15) 0.0701(8) 0.9367(7) 0.040(4) Uani 1 1 d . U . . .
C40 C 1.1023(18) 0.1318(9) 0.9433(8) 0.048(4) Uani 1 1 d . U . . .
H40 H 1.1688 0.1492 0.9693 0.058 Uiso 1 1 calc R . . . .
C41 C 1.0334(15) 0.1691(8) 0.9127(7) 0.039(4) Uani 1 1 d . U . . .
H41 H 1.0538 0.2111 0.9178 0.046 Uiso 1 1 calc R . . . .
C42 C 1.1484(19) 0.0277(10) 0.9705(8) 0.053(5) Uani 1 1 d . U . . .
H42A H 1.1062 0.0066 0.9967 0.080 Uiso 1 1 calc GR . . . .
H42B H 1.2177 0.0506 0.9929 0.080 Uiso 1 1 calc GR . . . .
H42C H 1.1671 -0.0013 0.9435 0.080 Uiso 1 1 calc GR . . . .
U2 U 0.24753(4) 0.20560(2) 0.31180(2) 0.03006(15) Uani 1 1 d . . . . .
Si7 Si 0.0333(4) 0.1244(2) 0.41185(18) 0.0352(9) Uani 1 1 d . . . . .
Si8 Si 0.3140(4) 0.2315(2) 0.49509(18) 0.0362(9) Uani 1 1 d . . . . .
Si9 Si 0.0589(4) 0.3575(2) 0.3146(2) 0.0422(10) Uani 1 1 d . . . . .
Si10 Si 0.1895(4) 0.2139(2) 0.12942(17) 0.0346(9) Uani 1 1 d . . . . .
Si11 Si 0.4204(4) 0.1177(2) 0.20945(18) 0.0338(9) Uani 1 1 d . . . . .
Si12 Si 0.5053(4) 0.3619(2) 0.3161(2) 0.0390(10) Uani 1 1 d . . . . .
N3 N 0.1156(13) 0.1470(6) 0.2650(6) 0.037(3) Uani 1 1 d . . . . .
N4 N 0.3532(13) 0.1553(7) 0.3587(5) 0.039(3) Uani 1 1 d . . . . .
C43 C 0.1093(14) 0.1983(7) 0.3934(7) 0.034(3) Uani 1 1 d . U . . .
C44 C 0.2128(14) 0.2368(7) 0.4228(7) 0.033(3) Uani 1 1 d . U . . .
C45 C 0.2183(14) 0.2920(8) 0.3939(7) 0.037(3) Uani 1 1 d . U . . .
H45 H 0.2778 0.3242 0.4041 0.044 Uiso 1 1 calc R . . . .
C46 C 0.1226(13) 0.2921(7) 0.3477(7) 0.032(3) Uani 1 1 d . U . . .
C47 C 0.0566(14) 0.2323(7) 0.3480(7) 0.036(3) Uani 1 1 d . U . . .
H47 H -0.0116 0.2182 0.3217 0.043 Uiso 1 1 calc R . . . .
C48 C 0.1056(15) 0.0568(8) 0.3996(7) 0.040(4) Uani 1 1 d . U . . .
H48A H 0.0736 0.0230 0.4188 0.060 Uiso 1 1 calc GR . . . .
H48B H 0.1861 0.0664 0.4156 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.0940 0.0463 0.3581 0.060 Uiso 1 1 calc GR . . . .
C49 C -0.1133(16) 0.1123(8) 0.3658(8) 0.044(4) Uani 1 1 d . U . . .
H49A H -0.1476 0.1487 0.3682 0.066 Uiso 1 1 calc GR . . . .
H49B H -0.1589 0.0793 0.3798 0.066 Uiso 1 1 calc GR . . . .
H49C H -0.1093 0.1027 0.3256 0.066 Uiso 1 1 calc GR . . . .
C50 C 0.0207(16) 0.1309(9) 0.4910(7) 0.043(4) Uani 1 1 d . U . . .
H50A H 0.0925 0.1498 0.5145 0.065 Uiso 1 1 calc GR . . . .
H50B H 0.0012 0.0910 0.5040 0.065 Uiso 1 1 calc GR . . . .
H50C H -0.0380 0.1551 0.4951 0.065 Uiso 1 1 calc GR . . . .
C51 C 0.3372(15) 0.1527(8) 0.5137(6) 0.037(4) Uani 1 1 d . U . . .
H51A H 0.3663 0.1337 0.4829 0.056 Uiso 1 1 calc GR . . . .
H51B H 0.2659 0.1296 0.5176 0.056 Uiso 1 1 calc GR . . . .
H51C H 0.3915 0.1542 0.5502 0.056 Uiso 1 1 calc GR . . . .
C52 C 0.2510(16) 0.2673(9) 0.5535(7) 0.044(4) Uani 1 1 d . U . . .
H52A H 0.2326 0.3065 0.5422 0.066 Uiso 1 1 calc GR . . . .
H52B H 0.3055 0.2721 0.5902 0.066 Uiso 1 1 calc GR . . . .
H52C H 0.1826 0.2418 0.5582 0.066 Uiso 1 1 calc GR . . . .
C53 C 0.4520(17) 0.2802(11) 0.4935(8) 0.057(5) Uani 1 1 d . U . . .
H53A H 0.5092 0.2726 0.5264 0.085 Uiso 1 1 calc GR . . . .
H53B H 0.4418 0.3222 0.4958 0.085 Uiso 1 1 calc GR . . . .
H53C H 0.4762 0.2709 0.4575 0.085 Uiso 1 1 calc GR . . . .
C54 C 0.079(2) 0.4164(9) 0.3766(10) 0.064(6) Uani 1 1 d . U . . .
H54A H 0.0535 0.3982 0.4096 0.096 Uiso 1 1 calc GR . . . .
H54B H 0.0341 0.4481 0.3642 0.096 Uiso 1 1 calc GR . . . .
H54C H 0.1580 0.4333 0.3877 0.096 Uiso 1 1 calc GR . . . .
C55 C -0.094(2) 0.3301(12) 0.2837(13) 0.083(8) Uani 1 1 d . U . . .
H55A H -0.1261 0.3599 0.2591 0.124 Uiso 1 1 calc GR . . . .
H55B H -0.1351 0.3237 0.3152 0.124 Uiso 1 1 calc GR . . . .
H55C H -0.1011 0.2925 0.2607 0.124 Uiso 1 1 calc GR . . . .
C56 C 0.1286(18) 0.3935(9) 0.2549(8) 0.049(4) Uani 1 1 d . U . . .
H56A H 0.1057 0.4328 0.2485 0.073 Uiso 1 1 calc GR . . . .
H56B H 0.1047 0.3681 0.2190 0.073 Uiso 1 1 calc GR . . . .
H56C H 0.2104 0.3978 0.2670 0.073 Uiso 1 1 calc GR . . . .
C57 C 0.2926(15) 0.2265(8) 0.2000(7) 0.038(3) Uani 1 1 d . U . . .
C58 C 0.3816(14) 0.1927(7) 0.2298(7) 0.035(3) Uani 1 1 d . U . . .
C59 C 0.4584(15) 0.2337(7) 0.2767(7) 0.035(3) Uani 1 1 d . U . . .
H59 H 0.5250 0.2248 0.3005 0.042 Uiso 1 1 calc R . . . .
C60 C 0.4121(13) 0.2898(7) 0.2790(6) 0.030(3) Uani 1 1 d . U . . .
C61 C 0.3149(14) 0.2860(7) 0.2342(7) 0.036(3) Uani 1 1 d . U . . .
H61 H 0.2700 0.3168 0.2268 0.043 Uiso 1 1 calc R . . . .
C62 C 0.2639(14) 0.2446(8) 0.0710(7) 0.039(4) Uani 1 1 d . U . . .
H62A H 0.3043 0.2845 0.0838 0.059 Uiso 1 1 calc GR . . . .
H62B H 0.2084 0.2468 0.0356 0.059 Uiso 1 1 calc GR . . . .
H62C H 0.3172 0.2182 0.0634 0.059 Uiso 1 1 calc GR . . . .
C63 C 0.0725(13) 0.2626(8) 0.1318(8) 0.040(4) Uani 1 1 d . U . . .
H63A H 0.0543 0.2629 0.1704 0.060 Uiso 1 1 calc GR . . . .
H63B H 0.0054 0.2462 0.1032 0.060 Uiso 1 1 calc GR . . . .
H63C H 0.0985 0.3034 0.1232 0.060 Uiso 1 1 calc GR . . . .
C64 C 0.1207(15) 0.1337(8) 0.1070(7) 0.041(4) Uani 1 1 d . U . . .
H64A H 0.1789 0.1085 0.1054 0.061 Uiso 1 1 calc GR . . . .
H64B H 0.0717 0.1323 0.0689 0.061 Uiso 1 1 calc GR . . . .
H64C H 0.0762 0.1193 0.1352 0.061 Uiso 1 1 calc GR . . . .
C65 C 0.3121(14) 0.0522(7) 0.2193(7) 0.036(3) Uani 1 1 d . U . . .
H65A H 0.2388 0.0566 0.1961 0.053 Uiso 1 1 calc GR . . . .
H65B H 0.3069 0.0514 0.2601 0.053 Uiso 1 1 calc GR . . . .
H65C H 0.3351 0.0149 0.2069 0.053 Uiso 1 1 calc GR . . . .
C66 C 0.4393(15) 0.1177(9) 0.1310(7) 0.042(4) Uani 1 1 d . U . . .
H66A H 0.4891 0.0889 0.1246 0.064 Uiso 1 1 calc GR . . . .
H66B H 0.4724 0.1576 0.1232 0.064 Uiso 1 1 calc GR . . . .
H66C H 0.3661 0.1066 0.1051 0.064 Uiso 1 1 calc GR . . . .
C67 C 0.5611(12) 0.1087(8) 0.2563(7) 0.035(3) Uani 1 1 d . U . . .
H67A H 0.6198 0.1386 0.2475 0.053 Uiso 1 1 calc GR . . . .
H67B H 0.5787 0.0687 0.2485 0.053 Uiso 1 1 calc GR . . . .
H67C H 0.5571 0.1142 0.2971 0.053 Uiso 1 1 calc GR . . . .
C68 C 0.441(2) 0.4076(9) 0.3653(10) 0.060(5) Uani 1 1 d . U . . .
H68A H 0.4908 0.4454 0.3775 0.091 Uiso 1 1 calc GR . . . .
H68B H 0.4317 0.3857 0.3993 0.091 Uiso 1 1 calc GR . . . .
H68C H 0.3680 0.4157 0.3448 0.091 Uiso 1 1 calc GR . . . .
C69 C 0.6379(19) 0.3396(11) 0.3580(11) 0.065(6) Uani 1 1 d . U . . .
H69A H 0.6203 0.3151 0.3892 0.097 Uiso 1 1 calc GR . . . .
H69B H 0.6900 0.3754 0.3745 0.097 Uiso 1 1 calc GR . . . .
H69C H 0.6727 0.3167 0.3323 0.097 Uiso 1 1 calc GR . . . .
C70 C 0.538(2) 0.4106(10) 0.2576(9) 0.062(6) Uani 1 1 d . U . . .
H70A H 0.5744 0.4501 0.2746 0.092 Uiso 1 1 calc GR . . . .
H70B H 0.4684 0.4145 0.2306 0.092 Uiso 1 1 calc GR . . . .
H70C H 0.5887 0.3928 0.2369 0.092 Uiso 1 1 calc GR . . . .
C71 C 0.0196(12) 0.1111(7) 0.2384(6) 0.028(3) Uani 1 1 d . U . . .
C72 C 0.0088(14) 0.0493(8) 0.2375(7) 0.037(3) Uani 1 1 d . U . . .
H72 H 0.0706 0.0313 0.2558 0.044 Uiso 1 1 calc R . . . .
C73 C -0.0913(14) 0.0123(8) 0.2101(7) 0.039(4) Uani 1 1 d . U . . .
H73 H -0.0944 -0.0297 0.2093 0.046 Uiso 1 1 calc R . . . .
C74 C -0.1881(14) 0.0377(8) 0.1837(6) 0.035(3) Uani 1 1 d . U . . .
C75 C -0.1774(14) 0.1001(8) 0.1843(7) 0.037(3) Uani 1 1 d . U . . .
H75 H -0.2395 0.1181 0.1663 0.044 Uiso 1 1 calc R . . . .
C76 C -0.0772(14) 0.1370(8) 0.2110(8) 0.040(4) Uani 1 1 d . U . . .
H76 H -0.0733 0.1791 0.2109 0.048 Uiso 1 1 calc R . . . .
C77 C -0.2984(17) -0.0011(10) 0.1527(9) 0.057(5) Uani 1 1 d . U . . .
H77A H -0.3580 0.0034 0.1741 0.085 Uiso 1 1 calc GR . . . .
H77B H -0.2871 -0.0430 0.1507 0.085 Uiso 1 1 calc GR . . . .
H77C H -0.3201 0.0117 0.1135 0.085 Uiso 1 1 calc GR . . . .
C78 C 0.4346(14) 0.1237(7) 0.3858(7) 0.034(3) Uani 1 1 d . U . . .
C79 C 0.5455(15) 0.1538(8) 0.4124(7) 0.037(3) Uani 1 1 d . U . . .
H79 H 0.5627 0.1957 0.4105 0.044 Uiso 1 1 calc R . . . .
C80 C 0.6296(12) 0.1212(7) 0.4414(6) 0.028(3) Uani 1 1 d . U . . .
H80 H 0.7012 0.1421 0.4590 0.034 Uiso 1 1 calc R . . . .
C81 C 0.6091(14) 0.0588(8) 0.4446(7) 0.037(3) Uani 1 1 d . U . . .
C82 C 0.5003(15) 0.0298(8) 0.4161(7) 0.040(4) Uani 1 1 d . U . . .
H82 H 0.4838 -0.0122 0.4168 0.048 Uiso 1 1 calc R . . . .
C83 C 0.4164(14) 0.0613(7) 0.3871(7) 0.035(3) Uani 1 1 d . U . . .
H83 H 0.3464 0.0397 0.3680 0.043 Uiso 1 1 calc R . . . .
C84 C 0.6980(15) 0.0244(9) 0.4772(8) 0.043(4) Uani 1 1 d . U . . .
H84A H 0.7716 0.0396 0.4690 0.065 Uiso 1 1 calc GR . . . .
H84B H 0.6788 -0.0180 0.4648 0.065 Uiso 1 1 calc GR . . . .
H84C H 0.7006 0.0296 0.5188 0.065 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 1.982(14) . ?
U1 N2 1.962(17) . ?
U1 C1 2.771(14) . ?
U1 C2 2.791(16) . ?
U1 C3 2.761(16) . ?
U1 C4 2.802(16) . ?
U1 C5 2.804(15) . ?
U1 C15 2.755(13) . ?
U1 C16 2.749(15) . ?
U1 C17 2.796(16) . ?
U1 C18 2.763(14) . ?
U1 C19 2.765(15) . ?
Si1 C1 1.850(16) . ?
Si1 C6 1.87(2) . ?
Si1 C7 1.888(18) . ?
Si1 C8 1.841(18) . ?
Si2 C2 1.847(18) . ?
Si2 C9 1.885(17) . ?
Si2 C10 1.885(17) . ?
Si2 C11 1.85(2) . ?
Si3 C4 1.871(17) . ?
Si3 C12 1.87(2) . ?
Si3 C13 1.84(2) . ?
Si3 C14 1.861(18) . ?
Si4 C15 1.874(15) . ?
Si4 C20 1.887(18) . ?
Si4 C21 1.884(19) . ?
Si4 C22 1.861(18) . ?
Si5 C16 1.859(16) . ?
Si5 C23 1.859(17) . ?
Si5 C24 1.863(17) . ?
Si5 C25 1.820(19) . ?
Si6 C18 1.913(16) . ?
Si6 C26 1.868(19) . ?
Si6 C27 1.86(2) . ?
Si6 C28 1.86(2) . ?
N1 C29 1.35(2) . ?
N2 C36 1.41(2) . ?
C1 C2 1.50(2) . ?
C1 C5 1.44(2) . ?
C2 C3 1.44(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(2) . ?
C4 C5 1.45(2) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.47(2) . ?
C15 C19 1.41(2) . ?
C16 C17 1.43(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.42(2) . ?
C18 C19 1.42(2) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.43(2) . ?
C29 C34 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.39(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.41(2) . ?
C32 C33 1.40(2) . ?
C32 C35 1.49(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.37(2) . ?
C36 C41 1.43(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.46(2) . ?
C39 C40 1.36(3) . ?
C39 C42 1.50(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.37(3) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
U2 N3 2.015(14) . ?
U2 N4 1.997(15) . ?
U2 C43 2.744(16) . ?
U2 C44 2.764(15) . ?
U2 C45 2.758(15) . ?
U2 C46 2.792(16) . ?
U2 C47 2.720(16) . ?
U2 C57 2.790(17) . ?
U2 C58 2.750(16) . ?
U2 C59 2.808(16) . ?
U2 C60 2.771(15) . ?
U2 C61 2.737(15) . ?
Si7 C43 1.874(17) . ?
Si7 C48 1.875(18) . ?
Si7 C49 1.86(2) . ?
Si7 C50 1.872(15) . ?
Si8 C44 1.890(16) . ?
Si8 C51 1.865(16) . ?
Si8 C52 1.878(16) . ?
Si8 C53 1.86(2) . ?
Si9 C46 1.856(17) . ?
Si9 C54 1.87(2) . ?
Si9 C55 1.85(3) . ?
Si9 C56 1.900(19) . ?
Si10 C57 1.840(17) . ?
Si10 C62 1.864(15) . ?
Si10 C63 1.896(18) . ?
Si10 C64 1.869(17) . ?
Si11 C58 1.859(17) . ?
Si11 C65 1.869(17) . ?
Si11 C66 1.876(16) . ?
Si11 C67 1.866(15) . ?
Si12 C60 1.898(16) . ?
Si12 C68 1.84(2) . ?
Si12 C69 1.84(2) . ?
Si12 C70 1.84(2) . ?
N3 C71 1.34(2) . ?
N4 C78 1.35(2) . ?
C43 C44 1.45(2) . ?
C43 C47 1.42(2) . ?
C44 C45 1.42(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.41(2) . ?
C46 C47 1.45(2) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.47(2) . ?
C57 C61 1.48(2) . ?
C58 C59 1.48(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.44(2) . ?
C60 C61 1.40(2) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.36(2) . ?
C71 C76 1.42(2) . ?
C72 H72 0.9300 . ?
C72 C73 1.39(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.41(2) . ?
C74 C75 1.38(2) . ?
C74 C77 1.52(2) . ?
C75 H75 0.9300 . ?
C75 C76 1.38(2) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.42(2) . ?
C78 C83 1.38(2) . ?
C79 H79 0.9300 . ?
C79 C80 1.41(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.38(2) . ?
C81 C82 1.40(2) . ?
C81 C84 1.50(2) . ?
C82 H82 0.9300 . ?
C82 C83 1.39(2) . ?
C83 H83 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 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 C1 83.0(5) . . ?
N1 U1 C2 92.6(5) . . ?
N1 U1 C3 122.5(5) . . ?
N1 U1 C4 133.3(5) . . ?
N1 U1 C5 106.4(5) . . ?
N1 U1 C15 113.1(4) . . ?
N1 U1 C16 82.2(4) . . ?
N1 U1 C17 74.0(5) . . ?
N1 U1 C18 97.2(5) . . ?
N1 U1 C19 122.4(5) . . ?
N2 U1 N1 106.2(7) . . ?
N2 U1 C1 113.4(5) . . ?
N2 U1 C2 82.1(5) . . ?
N2 U1 C3 73.9(5) . . ?
N2 U1 C4 96.4(5) . . ?
N2 U1 C5 122.0(5) . . ?
N2 U1 C15 83.7(6) . . ?
N2 U1 C16 93.2(5) . . ?
N2 U1 C17 123.0(5) . . ?
N2 U1 C18 133.1(6) . . ?
N2 U1 C19 106.1(6) . . ?
C1 U1 C2 31.3(5) . . ?
C1 U1 C4 50.3(5) . . ?
C1 U1 C5 29.9(5) . . ?
C1 U1 C17 122.9(5) . . ?
C2 U1 C4 50.2(5) . . ?
C2 U1 C5 49.9(5) . . ?
C2 U1 C17 153.7(5) . . ?
C3 U1 C1 49.6(5) . . ?
C3 U1 C2 30.0(4) . . ?
C3 U1 C4 29.2(5) . . ?
C3 U1 C5 48.1(5) . . ?
C3 U1 C17 154.6(5) . . ?
C3 U1 C18 125.0(5) . . ?
C3 U1 C19 111.6(5) . . ?
C4 U1 C5 30.0(5) . . ?
C15 U1 C1 153.0(5) . . ?
C15 U1 C2 153.3(4) . . ?
C15 U1 C3 123.7(4) . . ?
C15 U1 C4 109.5(5) . . ?
C15 U1 C5 123.5(5) . . ?
C15 U1 C17 49.2(5) . . ?
C15 U1 C18 49.6(4) . . ?
C15 U1 C19 29.5(5) . . ?
C16 U1 C1 152.3(5) . . ?
C16 U1 C2 171.8(5) . . ?
C16 U1 C3 154.2(4) . . ?
C16 U1 C4 137.5(5) . . ?
C16 U1 C5 137.7(5) . . ?
C16 U1 C15 30.9(4) . . ?
C16 U1 C17 29.8(5) . . ?
C16 U1 C18 50.1(4) . . ?
C16 U1 C19 49.7(4) . . ?
C17 U1 C4 125.4(5) . . ?
C17 U1 C5 111.5(5) . . ?
C18 U1 C1 109.2(4) . . ?
C18 U1 C2 137.4(4) . . ?
C18 U1 C4 96.0(4) . . ?
C18 U1 C5 87.7(4) . . ?
C18 U1 C17 29.6(4) . . ?
C18 U1 C19 29.8(4) . . ?
C19 U1 C1 123.7(5) . . ?
C19 U1 C2 138.1(5) . . ?
C19 U1 C4 87.9(5) . . ?
C19 U1 C5 94.8(5) . . ?
C19 U1 C17 48.4(5) . . ?
C1 Si1 C6 106.6(8) . . ?
C1 Si1 C7 107.4(7) . . ?
C6 Si1 C7 106.9(10) . . ?
C8 Si1 C1 117.5(7) . . ?
C8 Si1 C6 109.5(9) . . ?
C8 Si1 C7 108.4(9) . . ?
C2 Si2 C9 109.7(8) . . ?
C2 Si2 C10 114.8(8) . . ?
C2 Si2 C11 107.2(8) . . ?
C10 Si2 C9 107.9(8) . . ?
C11 Si2 C9 108.4(8) . . ?
C11 Si2 C10 108.7(8) . . ?
C12 Si3 C4 110.0(9) . . ?
C13 Si3 C4 117.4(8) . . ?
C13 Si3 C12 107.4(11) . . ?
C13 Si3 C14 106.6(10) . . ?
C14 Si3 C4 105.5(8) . . ?
C14 Si3 C12 109.7(10) . . ?
C15 Si4 C20 107.5(7) . . ?
C15 Si4 C21 107.8(7) . . ?
C21 Si4 C20 109.0(9) . . ?
C22 Si4 C15 116.0(7) . . ?
C22 Si4 C20 108.5(8) . . ?
C22 Si4 C21 107.9(8) . . ?
C16 Si5 C23 109.9(8) . . ?
C16 Si5 C24 106.4(7) . . ?
C23 Si5 C24 107.4(8) . . ?
C25 Si5 C16 115.3(8) . . ?
C25 Si5 C23 108.4(9) . . ?
C25 Si5 C24 109.1(8) . . ?
C26 Si6 C18 117.4(8) . . ?
C27 Si6 C18 106.1(8) . . ?
C27 Si6 C26 107.3(10) . . ?
C28 Si6 C18 109.8(8) . . ?
C28 Si6 C26 107.5(11) . . ?
C28 Si6 C27 108.5(11) . . ?
C29 N1 U1 171.0(12) . . ?
C36 N2 U1 170.2(11) . . ?
Si1 C1 U1 124.5(7) . . ?
C2 C1 U1 75.0(8) . . ?
C2 C1 Si1 132.4(12) . . ?
C5 C1 U1 76.3(8) . . ?
C5 C1 Si1 119.7(11) . . ?
C5 C1 C2 106.6(13) . . ?
Si2 C2 U1 122.8(7) . . ?
C1 C2 U1 73.6(8) . . ?
C1 C2 Si2 130.4(12) . . ?
C3 C2 U1 73.9(9) . . ?
C3 C2 Si2 125.0(13) . . ?
C3 C2 C1 104.2(14) . . ?
U1 C3 H3 115.0 . . ?
C2 C3 U1 76.2(9) . . ?
C2 C3 H3 123.3 . . ?
C4 C3 U1 77.0(10) . . ?
C4 C3 C2 113.5(15) . . ?
C4 C3 H3 123.3 . . ?
Si3 C4 U1 135.3(8) . . ?
C3 C4 U1 73.8(9) . . ?
C3 C4 Si3 123.9(12) . . ?
C3 C4 C5 105.4(14) . . ?
C5 C4 U1 75.1(9) . . ?
C5 C4 Si3 126.0(13) . . ?
U1 C5 H5 118.1 . . ?
C1 C5 U1 73.8(8) . . ?
C1 C5 C4 110.2(14) . . ?
C1 C5 H5 124.9 . . ?
C4 C5 U1 74.9(9) . . ?
C4 C5 H5 124.9 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 122.0(7) . . ?
C16 C15 U1 74.3(8) . . ?
C16 C15 Si4 131.8(11) . . ?
C19 C15 U1 75.7(8) . . ?
C19 C15 Si4 120.3(11) . . ?
C19 C15 C16 107.5(13) . . ?
Si5 C16 U1 122.4(7) . . ?
C15 C16 U1 74.8(8) . . ?
C15 C16 Si5 130.6(12) . . ?
C17 C16 U1 76.9(9) . . ?
C17 C16 Si5 122.7(11) . . ?
C17 C16 C15 105.8(13) . . ?
U1 C17 H17 119.5 . . ?
C16 C17 U1 73.2(9) . . ?
C16 C17 H17 125.1 . . ?
C18 C17 U1 73.9(9) . . ?
C18 C17 C16 109.9(14) . . ?
C18 C17 H17 125.1 . . ?
Si6 C18 U1 136.3(7) . . ?
C17 C18 U1 76.5(9) . . ?
C17 C18 Si6 120.8(11) . . ?
C17 C18 C19 106.7(14) . . ?
C19 C18 U1 75.2(8) . . ?
C19 C18 Si6 126.4(11) . . ?
U1 C19 H19 117.0 . . ?
C15 C19 U1 74.8(8) . . ?
C15 C19 C18 109.9(13) . . ?
C15 C19 H19 125.0 . . ?
C18 C19 U1 75.0(8) . . ?
C18 C19 H19 125.0 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 121.9(15) . . ?
N1 C29 C34 124.3(17) . . ?
C34 C29 C30 113.7(15) . . ?
C29 C30 H30 118.1 . . ?
C31 C30 C29 123.7(15) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(15) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C35 121.8(16) . . ?
C33 C32 C31 117.1(15) . . ?
C33 C32 C35 121.1(16) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(16) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 124.2(16) . . ?
C29 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C41 121.1(15) . . ?
C37 C36 N2 120.3(15) . . ?
C37 C36 C41 118.6(15) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(17) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(16) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C42 118.8(17) . . ?
C40 C39 C38 117.3(16) . . ?
C40 C39 C42 123.8(18) . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.2(18) . . ?
C41 C40 H40 118.9 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.1(16) . . ?
C40 C41 H41 120.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 U2 C43 81.8(5) . . ?
N3 U2 C44 112.2(5) . . ?
N3 U2 C45 122.4(5) . . ?
N3 U2 C46 98.4(5) . . ?
N3 U2 C47 73.9(5) . . ?
N3 U2 C57 82.3(5) . . ?
N3 U2 C58 92.5(5) . . ?
N3 U2 C59 123.3(5) . . ?
N3 U2 C60 132.6(5) . . ?
N3 U2 C61 106.1(5) . . ?
N4 U2 N3 106.6(6) . . ?
N4 U2 C43 91.3(5) . . ?
N4 U2 C44 81.2(5) . . ?
N4 U2 C45 103.6(5) . . ?
N4 U2 C46 130.8(5) . . ?
N4 U2 C47 121.4(5) . . ?
N4 U2 C57 113.8(5) . . ?
N4 U2 C58 83.1(5) . . ?
N4 U2 C59 74.2(5) . . ?
N4 U2 C60 97.9(5) . . ?
N4 U2 C61 123.1(5) . . ?
C43 U2 C44 30.4(4) . . ?
C43 U2 C45 49.5(5) . . ?
C43 U2 C46 50.8(5) . . ?
C43 U2 C57 153.3(5) . . ?
C43 U2 C58 170.7(5) . . ?
C43 U2 C59 153.5(4) . . ?
C43 U2 C60 138.2(4) . . ?
C44 U2 C46 50.0(5) . . ?
C44 U2 C57 156.1(5) . . ?
C44 U2 C59 123.5(4) . . ?
C44 U2 C60 111.2(4) . . ?
C45 U2 C44 29.8(5) . . ?
C45 U2 C46 29.5(5) . . ?
C45 U2 C57 126.5(5) . . ?
C45 U2 C59 111.5(5) . . ?
C45 U2 C60 88.7(4) . . ?
C46 U2 C59 124.3(5) . . ?
C47 U2 C43 30.1(5) . . ?
C47 U2 C44 49.3(5) . . ?
C47 U2 C45 48.5(5) . . ?
C47 U2 C46 30.6(5) . . ?
C47 U2 C57 123.9(5) . . ?
C47 U2 C58 154.2(5) . . ?
C47 U2 C59 154.8(5) . . ?
C47 U2 C60 125.2(5) . . ?
C47 U2 C61 111.8(5) . . ?
C57 U2 C46 111.0(5) . . ?
C57 U2 C59 50.4(5) . . ?
C58 U2 C44 153.7(5) . . ?
C58 U2 C45 139.2(5) . . ?
C58 U2 C46 137.9(5) . . ?
C58 U2 C57 30.7(5) . . ?
C58 U2 C59 30.8(4) . . ?
C58 U2 C60 50.5(4) . . ?
C60 U2 C46 95.0(4) . . ?
C60 U2 C57 50.6(5) . . ?
C60 U2 C59 29.9(4) . . ?
C61 U2 C43 138.5(5) . . ?
C61 U2 C44 125.3(5) . . ?
C61 U2 C45 96.2(5) . . ?
C61 U2 C46 87.8(5) . . ?
C61 U2 C57 31.1(5) . . ?
C61 U2 C58 50.2(5) . . ?
C61 U2 C59 48.9(5) . . ?
C61 U2 C60 29.4(5) . . ?
C43 Si7 C48 114.3(7) . . ?
C49 Si7 C43 107.9(8) . . ?
C49 Si7 C48 109.0(8) . . ?
C49 Si7 C50 108.2(8) . . ?
C50 Si7 C43 108.6(8) . . ?
C50 Si7 C48 108.8(8) . . ?
C51 Si8 C44 114.9(7) . . ?
C51 Si8 C52 109.5(8) . . ?
C52 Si8 C44 106.3(8) . . ?
C53 Si8 C44 107.9(8) . . ?
C53 Si8 C51 111.2(10) . . ?
C53 Si8 C52 106.7(9) . . ?
C46 Si9 C54 105.4(9) . . ?
C46 Si9 C56 115.5(8) . . ?
C54 Si9 C56 107.4(10) . . ?
C55 Si9 C46 107.2(10) . . ?
C55 Si9 C54 112.2(13) . . ?
C55 Si9 C56 109.1(11) . . ?
C57 Si10 C62 107.9(8) . . ?
C57 Si10 C63 108.6(7) . . ?
C57 Si10 C64 116.7(8) . . ?
C62 Si10 C63 105.1(8) . . ?
C62 Si10 C64 109.5(8) . . ?
C64 Si10 C63 108.5(8) . . ?
C58 Si11 C65 113.1(7) . . ?
C58 Si11 C66 108.1(8) . . ?
C58 Si11 C67 108.9(7) . . ?
C65 Si11 C66 110.6(8) . . ?
C67 Si11 C65 108.5(8) . . ?
C67 Si11 C66 107.5(7) . . ?
C68 Si12 C60 116.2(8) . . ?
C69 Si12 C60 107.4(9) . . ?
C69 Si12 C68 109.2(11) . . ?
C70 Si12 C60 107.3(8) . . ?
C70 Si12 C68 106.7(10) . . ?
C70 Si12 C69 110.0(12) . . ?
C71 N3 U2 172.5(11) . . ?
C78 N4 U2 172.4(11) . . ?
Si7 C43 U2 122.9(7) . . ?
C44 C43 U2 75.6(9) . . ?
C44 C43 Si7 132.3(12) . . ?
C47 C43 U2 74.0(9) . . ?
C47 C43 Si7 121.0(12) . . ?
C47 C43 C44 105.9(14) . . ?
Si8 C44 U2 126.4(7) . . ?
C43 C44 U2 74.0(8) . . ?
C43 C44 Si8 131.9(12) . . ?
C45 C44 U2 74.8(9) . . ?
C45 C44 Si8 119.8(12) . . ?
C45 C44 C43 107.1(14) . . ?
U2 C45 H45 115.7 . . ?
C44 C45 U2 75.4(9) . . ?
C44 C45 H45 124.0 . . ?
C46 C45 U2 76.6(9) . . ?
C46 C45 C44 112.0(14) . . ?
C46 C45 H45 124.0 . . ?
Si9 C46 U2 135.8(7) . . ?
C45 C46 U2 73.9(9) . . ?
C45 C46 Si9 129.4(12) . . ?
C45 C46 C47 103.5(14) . . ?
C47 C46 U2 72.0(9) . . ?
C47 C46 Si9 122.9(12) . . ?
U2 C47 H47 114.2 . . ?
C43 C47 U2 75.9(9) . . ?
C43 C47 C46 111.4(14) . . ?
C43 C47 H47 124.3 . . ?
C46 C47 U2 77.4(9) . . ?
C46 C47 H47 124.3 . . ?
Si7 C48 H48A 109.5 . . ?
Si7 C48 H48B 109.5 . . ?
Si7 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si7 C49 H49A 109.5 . . ?
Si7 C49 H49B 109.5 . . ?
Si7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si7 C50 H50A 109.5 . . ?
Si7 C50 H50B 109.5 . . ?
Si7 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si8 C51 H51A 109.5 . . ?
Si8 C51 H51B 109.5 . . ?
Si8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si8 C53 H53A 109.5 . . ?
Si8 C53 H53B 109.5 . . ?
Si8 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si9 C54 H54A 109.5 . . ?
Si9 C54 H54B 109.5 . . ?
Si9 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si9 C55 H55A 109.5 . . ?
Si9 C55 H55B 109.5 . . ?
Si9 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si9 C56 H56A 109.5 . . ?
Si9 C56 H56B 109.5 . . ?
Si9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si10 C57 U2 127.1(8) . . ?
C58 C57 U2 73.1(9) . . ?
C58 C57 Si10 133.7(12) . . ?
C58 C57 C61 104.3(14) . . ?
C61 C57 U2 72.5(9) . . ?
C61 C57 Si10 121.1(12) . . ?
Si11 C58 U2 121.9(7) . . ?
C57 C58 U2 76.1(9) . . ?
C57 C58 Si11 130.7(12) . . ?
C57 C58 C59 108.1(14) . . ?
C59 C58 U2 76.8(9) . . ?
C59 C58 Si11 120.2(12) . . ?
U2 C59 H59 119.7 . . ?
C58 C59 U2 72.5(9) . . ?
C58 C59 H59 126.1 . . ?
C60 C59 U2 73.6(9) . . ?
C60 C59 C58 107.8(14) . . ?
C60 C59 H59 126.1 . . ?
Si12 C60 U2 134.3(7) . . ?
C59 C60 U2 76.5(9) . . ?
C59 C60 Si12 120.6(11) . . ?
C61 C60 U2 74.0(9) . . ?
C61 C60 Si12 126.9(12) . . ?
C61 C60 C59 108.2(14) . . ?
U2 C61 H61 114.4 . . ?
C57 C61 U2 76.4(9) . . ?
C57 C61 H61 124.3 . . ?
C60 C61 U2 76.6(9) . . ?
C60 C61 C57 111.3(14) . . ?
C60 C61 H61 124.3 . . ?
Si10 C62 H62A 109.5 . . ?
Si10 C62 H62B 109.5 . . ?
Si10 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si10 C63 H63A 109.5 . . ?
Si10 C63 H63B 109.5 . . ?
Si10 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si10 C64 H64A 109.5 . . ?
Si10 C64 H64B 109.5 . . ?
Si10 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si11 C65 H65A 109.5 . . ?
Si11 C65 H65B 109.5 . . ?
Si11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si11 C66 H66A 109.5 . . ?
Si11 C66 H66B 109.5 . . ?
Si11 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si11 C67 H67A 109.5 . . ?
Si11 C67 H67B 109.5 . . ?
Si11 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si12 C68 H68A 109.5 . . ?
Si12 C68 H68B 109.5 . . ?
Si12 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si12 C69 H69A 109.5 . . ?
Si12 C69 H69B 109.5 . . ?
Si12 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si12 C70 H70A 109.5 . . ?
Si12 C70 H70B 109.5 . . ?
Si12 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 C72 122.5(14) . . ?
N3 C71 C76 120.2(14) . . ?
C72 C71 C76 117.3(14) . . ?
C71 C72 H72 118.9 . . ?
C71 C72 C73 122.2(16) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.7(16) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C77 122.3(16) . . ?
C75 C74 C73 117.2(15) . . ?
C75 C74 C77 120.4(16) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.1(16) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 H76 119.8 . . ?
C75 C76 C71 120.5(16) . . ?
C75 C76 H76 119.8 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N4 C78 C79 120.8(15) . . ?
N4 C78 C83 122.4(15) . . ?
C83 C78 C79 116.8(15) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 C78 120.8(15) . . ?
C80 C79 H79 119.6 . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 121.9(14) . . ?
C81 C80 H80 119.0 . . ?
C80 C81 C82 116.2(15) . . ?
C80 C81 C84 121.6(15) . . ?
C82 C81 C84 122.2(16) . . ?
C81 C82 H82 118.6 . . ?
C83 C82 C81 122.7(16) . . ?
C83 C82 H82 118.6 . . ?
C78 C83 C82 121.4(16) . . ?
C78 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.024 0.500 0.520 1495 438 ' '
2 0.500 0.000 0.000 35 -2 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.617
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.806(3)
2 0.194(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound15
_database_code_depnum_ccdc_archive 'CCDC 2277716'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_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         'C41 H70 N S Si6 U'
_chemical_formula_sum            'C41 H70 N S Si6 U'
_chemical_formula_weight         1015.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1S1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2283(2)
_cell_length_b                   19.4707(3)
_cell_length_c                   22.7290(3)
_cell_angle_alpha                79.0060(10)
_cell_angle_beta                 86.4970(10)
_cell_angle_gamma                88.8810(10)
_cell_volume                     4868.61(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37199
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1970
_cell_measurement_theta_min      3.8050
_shelx_estimated_absorpt_T_max   0.280
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    11.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57032
_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    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66554
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.077
_diffrn_reflns_theta_min         3.321
_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 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 122.00   0.50    0.20    --  104.75  77.00  30.00   80
  2  ω    120.00 146.00   0.50    0.20    --  104.75  45.00  90.00   52
  3  ω     92.00 167.00   0.50    0.20    --  104.75  45.00 150.00  150
  4  ω    129.00 178.00   0.50    0.20    --  104.75  77.00  30.00   98
  5  ω    115.00 169.00   0.50    0.20    --  104.75  45.00 -90.00  108
  6  ω    113.00 178.00   0.50    0.20    --  104.75  15.00-150.00  130
  7  ω    -39.00  25.00   0.50    0.08    --  -46.95  37.00  60.00  128
  8  ω    -60.00  23.00   0.50    0.08    --  -46.95  57.00 120.00  166
  9  ω    -69.00 -44.00   0.50    0.20    -- -102.00  61.00   0.00   50
 10  ω    -68.00 -32.00   0.50    0.20    -- -102.00  61.00 120.00   72
 11  ω   -108.00 -75.00   0.50    0.20    -- -102.00 103.00 171.00   66
 12  ω    -48.00   5.00   0.50    0.08    --  -46.95 103.00 171.00  106
 13  ω    -72.00 -31.00   0.50    0.20    -- -102.00 125.00 -90.00   82
 14  ω   -117.00 -87.00   0.50    0.20    -- -102.00 125.00 -90.00   60
 15  ω   -169.00 -92.00   0.50    0.20    -- -102.00 -30.00  90.00  154
 16  ω   -164.00 -85.00   0.50    0.20    -- -102.00 -61.00 150.00  158
 17  ω   -118.00 -32.00   0.50    0.08    --  -46.95 -57.00 -90.00  172
 18  ω   -174.00 -97.00   0.50    0.20    -- -102.00 -45.00   0.00  154
 19  ω   -175.00 -82.00   0.50    0.20    -- -102.00-103.00  69.00  186
 20  ω   -113.00 -72.00   0.50    0.08    --  -46.95-125.00-120.00   82
 21  ω   -118.00 -71.00   0.50    0.08    --  -46.95-125.00-150.00   94
 22  ω     32.00  68.00   0.50    0.20    --  104.75 -61.00-180.00   72
 23  ω     73.00  99.00   0.50    0.20    --  104.75 -77.00-180.00   52
 24  ω     33.00  60.00   0.50    0.20    --  104.75 -61.00-150.00   54
 25  ω     41.00  72.00   0.50    0.20    --  104.75 -61.00 -90.00   62
 26  ω     37.00  65.00   0.50    0.20    --  104.75 -61.00 -60.00   56
 27  ω     76.00 102.00   0.50    0.20    --  104.75 -77.00  60.00   52
 28  ω    113.00 156.00   0.50    0.20    --  104.75 103.00 171.00   86
 29  ω     34.00  70.00   0.50    0.20    --  104.75 -61.00  60.00   72
 30  ω     33.00  75.00   0.50    0.20    --  104.75 -77.00  60.00   84
 31  ω    -20.00   5.00   0.50    0.08    --   46.95 -19.00-180.00   50
 32  ω     37.00  67.00   0.50    0.20    --  104.75 -94.00 -60.00   60
 33  ω     41.00 112.00   0.50    0.20    --  104.75-125.00  30.00  142
 34  ω     34.00 117.00   0.50    0.20    --  104.75-125.00 -60.00  166
 35  ω     53.00  78.00   0.50    0.08    --   46.95-125.00-180.00   50
 36  ω     64.00 106.00   0.50    0.20    --  104.75-125.00-180.00   84
 37  ω     80.00 107.00   0.50    0.20    --  104.75-125.00-150.00   54
 38  ω     47.00  73.00   0.50    0.20    --  104.75-125.00-150.00   52
 39  ω     62.00  88.00   0.50    0.20    --  104.75 -94.00-150.00   52
 40  ω     70.00  95.00   0.50    0.20    --  104.75 -94.00 -60.00   50
 41  ω     43.00 114.00   0.50    0.20    --  104.75-125.00  60.00  142
 42  ω     57.00 108.00   0.50    0.20    --  104.75-103.00  69.00  102
 43  ω     20.00  79.00   0.50    0.08    --   46.95-103.00  69.00  118
 44  ω     33.00  59.00   0.50    0.20    --  104.75 -94.00-150.00   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      0.0536114000
_diffrn_orient_matrix_UB_12      0.0526391000
_diffrn_orient_matrix_UB_13      0.0335663000
_diffrn_orient_matrix_UB_21      -0.0015294000
_diffrn_orient_matrix_UB_22      0.0568174000
_diffrn_orient_matrix_UB_23      -0.0573111000
_diffrn_orient_matrix_UB_31      -0.1265701000
_diffrn_orient_matrix_UB_32      0.0223133000
_diffrn_orient_matrix_UB_33      0.0193016000
_diffrn_oxdiff_digest_frames     
;
01ffc10b6eaad83767764482fbbdcd6bfd04112e2d4
;
_diffrn_oxdiff_digest_hkl        
;
015af1643a406121ba57251824d83b4fb01612
;
_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                16916
_reflns_number_total             19740
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.011
_refine_diff_density_min         -3.436
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         19740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+19.7205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C46(H46), C58(H58),
  C60(H60), C71(H71), C72(H72), C74(H74), C75(H75), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C76(H76A,
 H76B,H76C)
;
_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 0.46471(2) 0.25418(2) 0.27863(2) 0.02181(8) Uani 1 1 d . . . . .
S1 S 0.64932(14) 0.34092(9) 0.26084(7) 0.0283(3) Uani 1 1 d . . . . .
Si1 Si 0.41351(16) 0.17170(11) 0.12914(8) 0.0301(4) Uani 1 1 d . . . . .
Si2 Si 0.72436(15) 0.25648(10) 0.13512(8) 0.0259(3) Uani 1 1 d . . . . .
Si3 Si 0.62315(16) 0.04982(10) 0.34878(8) 0.0307(4) Uani 1 1 d . . . . .
Si4 Si 0.18662(15) 0.13752(10) 0.38315(8) 0.0255(3) Uani 1 1 d . . . . .
Si5 Si 0.14780(14) 0.34305(10) 0.33821(8) 0.0248(3) Uani 1 1 d . . . . .
Si6 Si 0.60133(15) 0.27663(11) 0.44124(8) 0.0290(4) Uani 1 1 d . . . . .
N1 N 0.3620(6) 0.3102(3) 0.2170(3) 0.0356(14) Uani 1 1 d . . . . .
C1 C 0.5100(5) 0.1733(4) 0.1940(3) 0.0293(14) Uani 1 1 d . . . . .
C2 C 0.6241(6) 0.2049(3) 0.1968(3) 0.0247(13) Uani 1 1 d . . . . .
C3 C 0.6657(6) 0.1746(3) 0.2536(3) 0.0249(13) Uani 1 1 d . . . . .
H3 H 0.7381 0.1853 0.2674 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5821(6) 0.1253(3) 0.2871(3) 0.0259(13) Uani 1 1 d . . . . .
C5 C 0.4883(6) 0.1246(3) 0.2497(3) 0.0247(12) Uani 1 1 d . . . . .
H5 H 0.4211 0.0967 0.2594 0.030 Uiso 1 1 calc R . . . .
C6 C 0.2581(7) 0.1517(5) 0.1608(3) 0.0430(19) Uani 1 1 d . . . . .
H6A H 0.2546 0.1042 0.1823 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.2048 0.1577 0.1288 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.2351 0.1828 0.1876 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.4674(7) 0.0984(4) 0.0916(3) 0.0392(17) Uani 1 1 d . . . . .
H7A H 0.5514 0.1034 0.0812 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.4254 0.0996 0.0559 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.4532 0.0546 0.1185 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.4134(6) 0.2522(4) 0.0701(3) 0.0330(15) Uani 1 1 d . . . . .
H8A H 0.3935 0.2919 0.0883 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.3554 0.2478 0.0417 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.4910 0.2585 0.0498 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.7455(6) 0.2054(4) 0.0728(3) 0.0302(14) Uani 1 1 d . . . . .
H9A H 0.7671 0.1579 0.0892 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.8076 0.2262 0.0445 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.6724 0.2059 0.0528 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.6713(7) 0.3465(4) 0.1022(3) 0.0363(16) Uani 1 1 d . . . . .
H10A H 0.5944 0.3437 0.0867 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.7269 0.3674 0.0704 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.6656 0.3745 0.1328 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.8742(6) 0.2637(4) 0.1651(3) 0.0349(16) Uani 1 1 d . . . . .
H11A H 0.8666 0.2892 0.1973 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.9275 0.2879 0.1336 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.9053 0.2177 0.1796 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.5221(8) -0.0243(4) 0.3446(4) 0.0465(19) Uani 1 1 d . . . . .
H12A H 0.4406 -0.0103 0.3510 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.5405 -0.0639 0.3749 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.5333 -0.0367 0.3057 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.7822(7) 0.0267(5) 0.3315(4) 0.050(2) Uani 1 1 d . . . . .
H13A H 0.7906 0.0162 0.2918 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.8053 -0.0135 0.3601 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.8323 0.0654 0.3336 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.6155(7) 0.0615(5) 0.4288(4) 0.0428(18) Uani 1 1 d . . . . .
H14A H 0.6420 0.1076 0.4306 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.6659 0.0273 0.4516 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.5347 0.0556 0.4451 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.2966(5) 0.2113(3) 0.3725(3) 0.0250(13) Uani 1 1 d . . . . .
C16 C 0.2829(5) 0.2862(4) 0.3574(3) 0.0239(13) Uani 1 1 d . . . . .
C17 C 0.3879(5) 0.3164(4) 0.3728(3) 0.0273(13) Uani 1 1 d . . . . .
H17 H 0.4022 0.3642 0.3669 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4685(5) 0.2629(4) 0.3987(3) 0.0265(13) Uani 1 1 d . . . . .
C19 C 0.4110(5) 0.1988(4) 0.3980(3) 0.0249(13) Uani 1 1 d . . . . .
H19 H 0.4429 0.1547 0.4122 0.030 Uiso 1 1 calc R . . . .
C20 C 0.1476(7) 0.1085(5) 0.3130(3) 0.0405(18) Uani 1 1 d . . . . .
H20A H 0.1210 0.1480 0.2847 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.0850 0.0745 0.3223 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.2166 0.0879 0.2959 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.2527(7) 0.0628(4) 0.4358(4) 0.0433(19) Uani 1 1 d . . . . .
H21A H 0.3212 0.0448 0.4161 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.1945 0.0265 0.4475 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.2763 0.0787 0.4708 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.0450(6) 0.1611(4) 0.4220(4) 0.0383(17) Uani 1 1 d . . . . .
H22A H 0.0628 0.1777 0.4577 0.057 Uiso 1 1 calc GR . . . .
H22B H -0.0048 0.1207 0.4327 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.0043 0.1972 0.3957 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.0424(5) 0.3068(4) 0.2912(3) 0.0314(15) Uani 1 1 d . . . . .
H23A H 0.0871 0.2839 0.2630 0.047 Uiso 1 1 calc GR . . . .
H23B H -0.0042 0.3442 0.2698 0.047 Uiso 1 1 calc GR . . . .
H23C H -0.0095 0.2737 0.3166 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.1969(6) 0.4318(4) 0.2989(3) 0.0295(14) Uani 1 1 d . . . . .
H24A H 0.2535 0.4495 0.3222 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.1291 0.4627 0.2941 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.2335 0.4288 0.2601 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.0691(6) 0.3527(4) 0.4112(3) 0.0335(15) Uani 1 1 d . . . . .
H25A H 0.0454 0.3075 0.4333 0.050 Uiso 1 1 calc GR . . . .
H25B H -0.0003 0.3819 0.4036 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.1218 0.3737 0.4343 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.5857(6) 0.2169(5) 0.5166(3) 0.0390(18) Uani 1 1 d . . . . .
H26A H 0.5095 0.2247 0.5359 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.6480 0.2263 0.5410 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.5915 0.1691 0.5114 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.7495(6) 0.2583(5) 0.4044(3) 0.0392(18) Uani 1 1 d . . . . .
H27A H 0.7509 0.2113 0.3972 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.8118 0.2639 0.4302 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.7616 0.2905 0.3669 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.5937(7) 0.3692(5) 0.4536(4) 0.0416(18) Uani 1 1 d . . . . .
H28A H 0.5830 0.4004 0.4161 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.6665 0.3803 0.4697 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.5277 0.3743 0.4814 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.3154(6) 0.3578(4) 0.1724(3) 0.0330(15) Uani 1 1 d . . . . .
C30 C 0.2034(6) 0.3478(4) 0.1501(3) 0.0331(15) Uani 1 1 d . . . . .
H30 H 0.1593 0.3081 0.1664 0.040 Uiso 1 1 calc R . . . .
C31 C 0.1601(7) 0.3960(4) 0.1051(3) 0.0361(16) Uani 1 1 d . . . . .
H31 H 0.0859 0.3883 0.0916 0.043 Uiso 1 1 calc R . . . .
C32 C 0.2211(7) 0.4561(4) 0.0784(3) 0.0374(16) Uani 1 1 d . . . . .
C33 C 0.3319(8) 0.4659(4) 0.1006(3) 0.0401(17) Uani 1 1 d . . . . .
H33 H 0.3752 0.5059 0.0840 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3790(7) 0.4179(4) 0.1464(3) 0.0339(15) Uani 1 1 d . . . . .
H34 H 0.4532 0.4257 0.1598 0.041 Uiso 1 1 calc R . . . .
C35 C 0.1684(10) 0.5095(6) 0.0299(5) 0.062(3) Uani 1 1 d . . . . .
H35A H 0.1592 0.4890 -0.0048 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.2205 0.5490 0.0194 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.0919 0.5244 0.0443 0.093 Uiso 1 1 calc GR . . . .
C36 C 0.6360(6) 0.4204(4) 0.2880(3) 0.0281(14) Uani 1 1 d . . . . .
C37 C 0.5302(6) 0.4603(4) 0.2858(3) 0.0299(14) Uani 1 1 d . . . . .
H37 H 0.4637 0.4450 0.2697 0.036 Uiso 1 1 calc R . . . .
C38 C 0.7358(6) 0.4454(4) 0.3106(3) 0.0305(14) Uani 1 1 d . . . . .
H38 H 0.8070 0.4201 0.3115 0.037 Uiso 1 1 calc R . . . .
C39 C 0.5245(6) 0.5219(4) 0.3073(3) 0.0334(15) Uani 1 1 d . . . . .
H39 H 0.4538 0.5477 0.3064 0.040 Uiso 1 1 calc R . . . .
C40 C 0.7292(6) 0.5077(4) 0.3316(3) 0.0352(16) Uani 1 1 d . . . . .
H40 H 0.7962 0.5240 0.3467 0.042 Uiso 1 1 calc R . . . .
C41 C 0.6248(7) 0.5455(4) 0.3304(3) 0.0356(16) Uani 1 1 d . . . . .
H41 H 0.6209 0.5870 0.3451 0.043 Uiso 1 1 calc R . . . .
U2 U 1.02412(2) 0.77162(2) 0.22372(2) 0.02275(8) Uani 1 1 d . . . . .
S2 S 0.83789(14) 0.68607(9) 0.23536(7) 0.0293(3) Uani 1 1 d . . . . .
Si7 Si 1.33968(15) 0.68597(10) 0.15891(8) 0.0274(4) Uani 1 1 d . . . . .
Si8 Si 1.29874(15) 0.89257(10) 0.12636(8) 0.0288(4) Uani 1 1 d . . . . .
Si9 Si 0.88939(15) 0.76275(11) 0.05578(8) 0.0282(4) Uani 1 1 d . . . . .
Si10 Si 0.76565(15) 0.76553(10) 0.36786(8) 0.0256(3) Uani 1 1 d . . . . .
Si11 Si 1.07688(16) 0.84871(11) 0.37778(8) 0.0317(4) Uani 1 1 d . . . . .
Si12 Si 0.86174(16) 0.97965(10) 0.16245(8) 0.0293(4) Uani 1 1 d . . . . .
N2 N 1.1247(6) 0.7122(4) 0.2842(2) 0.0362(14) Uani 1 1 d . . . . .
C42 C 1.2060(5) 0.7443(4) 0.1435(3) 0.0275(14) Uani 1 1 d . . . . .
C43 C 1.1905(5) 0.8191(3) 0.1320(3) 0.0242(12) Uani 1 1 d . . . . .
C44 C 1.0771(5) 0.8337(4) 0.1065(3) 0.0255(13) Uani 1 1 d . . . . .
H44 H 1.0455 0.8784 0.0944 0.031 Uiso 1 1 calc R . . . .
C45 C 1.0197(5) 0.7709(4) 0.1022(3) 0.0262(13) Uani 1 1 d . . . . .
C46 C 1.0989(5) 0.7167(4) 0.1258(3) 0.0262(13) Uani 1 1 d . . . . .
H46 H 1.0837 0.6692 0.1293 0.031 Uiso 1 1 calc R . . . .
C47 C 1.4134(7) 0.6797(5) 0.0843(3) 0.0384(17) Uani 1 1 d . . . . .
H47A H 1.3597 0.6586 0.0617 0.058 Uiso 1 1 calc GR . . . .
H47B H 1.4844 0.6514 0.0900 0.058 Uiso 1 1 calc GR . . . .
H47C H 1.4341 0.7256 0.0628 0.058 Uiso 1 1 calc GR . . . .
C48 C 1.4510(6) 0.7200(4) 0.2039(3) 0.0336(15) Uani 1 1 d . . . . .
H48A H 1.4945 0.7577 0.1789 0.050 Uiso 1 1 calc GR . . . .
H48B H 1.5055 0.6831 0.2191 0.050 Uiso 1 1 calc GR . . . .
H48C H 1.4103 0.7366 0.2369 0.050 Uiso 1 1 calc GR . . . .
C49 C 1.2914(6) 0.5963(4) 0.1965(3) 0.0328(15) Uani 1 1 d . . . . .
H49A H 1.2639 0.5968 0.2372 0.049 Uiso 1 1 calc GR . . . .
H49B H 1.3575 0.5643 0.1961 0.049 Uiso 1 1 calc GR . . . .
H49C H 1.2278 0.5816 0.1754 0.049 Uiso 1 1 calc GR . . . .
C50 C 1.4242(7) 0.8808(5) 0.0715(4) 0.0442(19) Uani 1 1 d . . . . .
H50A H 1.4708 0.8405 0.0876 0.066 Uiso 1 1 calc GR . . . .
H50B H 1.4736 0.9215 0.0639 0.066 Uiso 1 1 calc GR . . . .
H50C H 1.3927 0.8742 0.0346 0.066 Uiso 1 1 calc GR . . . .
C51 C 1.3596(7) 0.9043(5) 0.1981(4) 0.0419(18) Uani 1 1 d . . . . .
H51A H 1.2969 0.9196 0.2234 0.063 Uiso 1 1 calc GR . . . .
H51B H 1.4215 0.9387 0.1899 0.063 Uiso 1 1 calc GR . . . .
H51C H 1.3917 0.8606 0.2182 0.063 Uiso 1 1 calc GR . . . .
C52 C 1.2164(8) 0.9748(5) 0.0955(5) 0.050(2) Uani 1 1 d . . . . .
H52A H 1.1961 0.9738 0.0553 0.075 Uiso 1 1 calc GR . . . .
H52B H 1.2661 1.0144 0.0953 0.075 Uiso 1 1 calc GR . . . .
H52C H 1.1449 0.9784 0.1201 0.075 Uiso 1 1 calc GR . . . .
C53 C 0.9125(6) 0.8301(5) -0.0146(3) 0.0385(17) Uani 1 1 d . . . . .
H53A H 0.9339 0.8738 -0.0045 0.058 Uiso 1 1 calc GR . . . .
H53B H 0.8401 0.8362 -0.0354 0.058 Uiso 1 1 calc GR . . . .
H53C H 0.9753 0.8150 -0.0398 0.058 Uiso 1 1 calc GR . . . .
C54 C 0.7400(6) 0.7799(5) 0.0917(3) 0.0378(17) Uani 1 1 d . . . . .
H54A H 0.7239 0.7446 0.1268 0.057 Uiso 1 1 calc GR . . . .
H54B H 0.6795 0.7789 0.0637 0.057 Uiso 1 1 calc GR . . . .
H54C H 0.7399 0.8250 0.1028 0.057 Uiso 1 1 calc GR . . . .
C55 C 0.8967(7) 0.6736(4) 0.0362(4) 0.0386(17) Uani 1 1 d . . . . .
H55A H 0.9694 0.6688 0.0128 0.058 Uiso 1 1 calc GR . . . .
H55B H 0.8297 0.6676 0.0134 0.058 Uiso 1 1 calc GR . . . .
H55C H 0.8946 0.6388 0.0723 0.058 Uiso 1 1 calc GR . . . .
C56 C 0.8683(6) 0.8185(4) 0.3074(3) 0.0266(13) Uani 1 1 d . . . . .
C57 C 0.9831(6) 0.8505(4) 0.3118(3) 0.0284(14) Uani 1 1 d . . . . .
C58 C 1.0044(6) 0.8994(4) 0.2574(3) 0.0279(13) Uani 1 1 d . . . . .
H58 H 1.0726 0.9266 0.2481 0.033 Uiso 1 1 calc R . . . .
C59 C 0.9077(6) 0.9016(3) 0.2187(3) 0.0252(12) Uani 1 1 d . . . . .
C60 C 0.8264(5) 0.8503(4) 0.2517(3) 0.0248(13) Uani 1 1 d . . . . .
H60 H 0.7543 0.8394 0.2378 0.030 Uiso 1 1 calc R . . . .
C61 C 0.7458(6) 0.8146(4) 0.4315(3) 0.0315(15) Uani 1 1 d . . . . .
H61A H 0.8218 0.8195 0.4474 0.047 Uiso 1 1 calc GR . . . .
H61B H 0.6928 0.7893 0.4625 0.047 Uiso 1 1 calc GR . . . .
H61C H 0.7127 0.8601 0.4171 0.047 Uiso 1 1 calc GR . . . .
C62 C 0.8128(7) 0.6746(4) 0.3982(3) 0.0379(17) Uani 1 1 d . . . . .
H62A H 0.8162 0.6479 0.3667 0.057 Uiso 1 1 calc GR . . . .
H62B H 0.7563 0.6539 0.4297 0.057 Uiso 1 1 calc GR . . . .
H62C H 0.8902 0.6749 0.4139 0.057 Uiso 1 1 calc GR . . . .
C63 C 0.6167(6) 0.7624(4) 0.3352(3) 0.0339(15) Uani 1 1 d . . . . .
H63A H 0.5875 0.8092 0.3222 0.051 Uiso 1 1 calc GR . . . .
H63B H 0.5613 0.7373 0.3651 0.051 Uiso 1 1 calc GR . . . .
H63C H 0.6250 0.7391 0.3015 0.051 Uiso 1 1 calc GR . . . .
C64 C 1.0232(8) 0.9224(5) 0.4161(3) 0.0436(19) Uani 1 1 d . . . . .
H64A H 1.0366 0.9663 0.3892 0.065 Uiso 1 1 calc GR . . . .
H64B H 1.0662 0.9212 0.4515 0.065 Uiso 1 1 calc GR . . . .
H64C H 0.9395 0.9171 0.4270 0.065 Uiso 1 1 calc GR . . . .
C65 C 1.0744(6) 0.7654(4) 0.4343(3) 0.0333(15) Uani 1 1 d . . . . .
H65A H 0.9959 0.7584 0.4536 0.050 Uiso 1 1 calc GR . . . .
H65B H 1.1308 0.7680 0.4639 0.050 Uiso 1 1 calc GR . . . .
H65C H 1.0952 0.7271 0.4146 0.050 Uiso 1 1 calc GR . . . .
C66 C 1.2336(7) 0.8709(5) 0.3507(4) 0.050(2) Uani 1 1 d . . . . .
H66A H 1.2639 0.8380 0.3269 0.074 Uiso 1 1 calc GR . . . .
H66B H 1.2817 0.8689 0.3845 0.074 Uiso 1 1 calc GR . . . .
H66C H 1.2362 0.9172 0.3269 0.074 Uiso 1 1 calc GR . . . .
C67 C 0.9449(8) 1.0573(4) 0.1755(4) 0.0443(18) Uani 1 1 d . . . . .
H67A H 0.9233 1.0657 0.2150 0.066 Uiso 1 1 calc GR . . . .
H67B H 0.9248 1.0976 0.1462 0.066 Uiso 1 1 calc GR . . . .
H67C H 1.0291 1.0484 0.1719 0.066 Uiso 1 1 calc GR . . . .
C68 C 0.6985(7) 0.9912(5) 0.1792(4) 0.048(2) Uani 1 1 d . . . . .
H68A H 0.6551 0.9570 0.1640 0.072 Uiso 1 1 calc GR . . . .
H68B H 0.6740 1.0373 0.1605 0.072 Uiso 1 1 calc GR . . . .
H68C H 0.6824 0.9852 0.2219 0.072 Uiso 1 1 calc GR . . . .
C69 C 0.8766(7) 0.9790(5) 0.0800(3) 0.0380(17) Uani 1 1 d . . . . .
H69A H 0.9596 0.9791 0.0670 0.057 Uiso 1 1 calc GR . . . .
H69B H 0.8381 1.0197 0.0584 0.057 Uiso 1 1 calc GR . . . .
H69C H 0.8399 0.9377 0.0723 0.057 Uiso 1 1 calc GR . . . .
C70 C 1.1675(7) 0.6618(4) 0.3277(3) 0.0365(16) Uani 1 1 d . . . . .
C71 C 1.0983(7) 0.6035(4) 0.3529(3) 0.0349(15) Uani 1 1 d . . . . .
H71 H 1.0223 0.5991 0.3399 0.042 Uiso 1 1 calc R . . . .
C72 C 1.1432(9) 0.5522(5) 0.3972(4) 0.048(2) Uani 1 1 d . . . . .
H72 H 1.0959 0.5138 0.4136 0.058 Uiso 1 1 calc R . . . .
C73 C 1.2573(10) 0.5563(5) 0.4180(4) 0.054(2) Uani 1 1 d . . . . .
C74 C 1.3220(7) 0.6161(5) 0.3933(3) 0.044(2) Uani 1 1 d . . . . .
H74 H 1.3970 0.6211 0.4071 0.053 Uiso 1 1 calc R . . . .
C75 C 1.2814(7) 0.6669(5) 0.3505(3) 0.0405(18) Uani 1 1 d . . . . .
H75 H 1.3284 0.7059 0.3356 0.049 Uiso 1 1 calc R . . . .
C76 C 1.3068(13) 0.4978(6) 0.4637(5) 0.078(4) Uani 1 1 d . . . . .
H76A H 1.3226 0.5152 0.4993 0.117 Uiso 1 1 calc GR . . . .
H76B H 1.3794 0.4804 0.4473 0.117 Uiso 1 1 calc GR . . . .
H76C H 1.2497 0.4607 0.4737 0.117 Uiso 1 1 calc GR . . . .
C77 C 0.8544(6) 0.6088(4) 0.2048(3) 0.0257(13) Uani 1 1 d . . . . .
C78 C 0.9606(6) 0.5697(4) 0.2076(3) 0.0290(14) Uani 1 1 d . . . . .
H78 H 1.0261 0.5845 0.2248 0.035 Uiso 1 1 calc R . . . .
C79 C 0.9676(7) 0.5079(4) 0.1842(3) 0.0330(15) Uani 1 1 d . . . . .
H79 H 1.0381 0.4819 0.1858 0.040 Uiso 1 1 calc R . . . .
C80 C 0.8709(7) 0.4856(4) 0.1588(4) 0.0366(16) Uani 1 1 d . . . . .
H80 H 0.8764 0.4449 0.1430 0.044 Uiso 1 1 calc R . . . .
C81 C 0.7652(7) 0.5238(4) 0.1567(4) 0.0389(17) Uani 1 1 d . . . . .
H81 H 0.6998 0.5087 0.1395 0.047 Uiso 1 1 calc R . . . .
C82 C 0.7572(6) 0.5846(4) 0.1802(3) 0.0312(14) Uani 1 1 d . . . . .
H82 H 0.6856 0.6095 0.1794 0.037 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 2.6620(15) . ?
U1 N1 2.012(6) . ?
U1 C1 2.727(8) . ?
U1 C2 2.791(7) . ?
U1 C3 2.804(6) . ?
U1 C4 2.790(7) . ?
U1 C5 2.729(6) . ?
U1 C15 2.775(6) . ?
U1 C16 2.773(6) . ?
U1 C17 2.741(7) . ?
U1 C18 2.769(6) . ?
U1 C19 2.757(6) . ?
S1 C36 1.774(7) . ?
Si1 C1 1.889(7) . ?
Si1 C6 1.866(7) . ?
Si1 C7 1.870(8) . ?
Si1 C8 1.859(8) . ?
Si2 C2 1.886(6) . ?
Si2 C9 1.882(7) . ?
Si2 C10 1.870(8) . ?
Si2 C11 1.870(7) . ?
Si3 C4 1.898(7) . ?
Si3 C12 1.873(9) . ?
Si3 C13 1.870(8) . ?
Si3 C14 1.871(9) . ?
Si4 C15 1.884(7) . ?
Si4 C20 1.870(8) . ?
Si4 C21 1.871(8) . ?
Si4 C22 1.864(7) . ?
Si5 C16 1.884(6) . ?
Si5 C23 1.875(7) . ?
Si5 C24 1.864(7) . ?
Si5 C25 1.872(7) . ?
Si6 C18 1.877(7) . ?
Si6 C26 1.878(7) . ?
Si6 C27 1.875(7) . ?
Si6 C28 1.876(9) . ?
N1 C29 1.359(9) . ?
C1 C2 1.441(9) . ?
C1 C5 1.439(9) . ?
C2 C3 1.417(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.432(8) . ?
C4 C5 1.395(9) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.439(10) . ?
C15 C19 1.439(9) . ?
C16 C17 1.420(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.430(10) . ?
C18 C19 1.419(10) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.414(10) . ?
C29 C34 1.396(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.356(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(11) . ?
C32 C33 1.400(12) . ?
C32 C35 1.503(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(11) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.404(10) . ?
C36 C38 1.392(9) . ?
C37 H37 0.9300 . ?
C37 C39 1.380(11) . ?
C38 H38 0.9300 . ?
C38 C40 1.387(11) . ?
C39 H39 0.9300 . ?
C39 C41 1.393(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(11) . ?
C41 H41 0.9300 . ?
U2 S2 2.6678(16) . ?
U2 N2 2.009(6) . ?
U2 C42 2.766(7) . ?
U2 C43 2.747(6) . ?
U2 C44 2.743(6) . ?
U2 C45 2.768(6) . ?
U2 C46 2.730(7) . ?
U2 C56 2.776(7) . ?
U2 C57 2.758(7) . ?
U2 C58 2.740(7) . ?
U2 C59 2.811(7) . ?
U2 C60 2.783(6) . ?
S2 C77 1.775(7) . ?
Si7 C42 1.873(7) . ?
Si7 C47 1.865(7) . ?
Si7 C48 1.870(7) . ?
Si7 C49 1.867(7) . ?
Si8 C43 1.877(6) . ?
Si8 C50 1.864(8) . ?
Si8 C51 1.861(8) . ?
Si8 C52 1.871(9) . ?
Si9 C45 1.881(7) . ?
Si9 C53 1.873(8) . ?
Si9 C54 1.872(7) . ?
Si9 C55 1.871(8) . ?
Si10 C56 1.895(7) . ?
Si10 C61 1.880(7) . ?
Si10 C62 1.852(8) . ?
Si10 C63 1.878(7) . ?
Si11 C57 1.879(7) . ?
Si11 C64 1.886(9) . ?
Si11 C65 1.866(7) . ?
Si11 C66 1.860(8) . ?
Si12 C59 1.876(7) . ?
Si12 C67 1.872(9) . ?
Si12 C68 1.868(8) . ?
Si12 C69 1.875(8) . ?
N2 C70 1.357(10) . ?
C42 C43 1.439(10) . ?
C42 C46 1.437(9) . ?
C43 C44 1.432(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.416(10) . ?
C45 C46 1.415(9) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.460(9) . ?
C56 C60 1.404(9) . ?
C57 C58 1.419(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.435(9) . ?
C59 C60 1.435(9) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.396(11) . ?
C70 C75 1.422(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.388(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.402(14) . ?
C73 C74 1.390(14) . ?
C73 C76 1.510(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.343(12) . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.401(10) . ?
C77 C82 1.386(9) . ?
C78 H78 0.9300 . ?
C78 C79 1.404(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.374(11) . ?
C80 H80 0.9300 . ?
C80 C81 1.386(11) . ?
C81 H81 0.9300 . ?
C81 C82 1.388(11) . ?
C82 H82 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 U1 C1 102.95(13) . . ?
S1 U1 C2 73.93(13) . . ?
S1 U1 C3 73.57(14) . . ?
S1 U1 C4 100.82(14) . . ?
S1 U1 C5 120.12(13) . . ?
S1 U1 C15 134.88(14) . . ?
S1 U1 C16 115.18(14) . . ?
S1 U1 C17 87.62(14) . . ?
S1 U1 C18 86.19(14) . . ?
S1 U1 C19 113.42(14) . . ?
N1 U1 S1 97.1(2) . . ?
N1 U1 C1 84.3(2) . . ?
N1 U1 C2 96.1(2) . . ?
N1 U1 C3 125.4(2) . . ?
N1 U1 C4 133.4(2) . . ?
N1 U1 C5 106.0(2) . . ?
N1 U1 C15 101.0(2) . . ?
N1 U1 C16 82.6(2) . . ?
N1 U1 C17 97.1(2) . . ?
N1 U1 C18 127.1(2) . . ?
N1 U1 C19 129.9(2) . . ?
C1 U1 C2 30.25(18) . . ?
C1 U1 C3 48.64(19) . . ?
C1 U1 C4 49.94(19) . . ?
C1 U1 C5 30.59(19) . . ?
C1 U1 C15 119.66(19) . . ?
C1 U1 C16 140.82(19) . . ?
C1 U1 C17 169.1(2) . . ?
C1 U1 C18 146.4(2) . . ?
C1 U1 C19 122.9(2) . . ?
C2 U1 C3 29.35(19) . . ?
C4 U1 C2 49.87(17) . . ?
C4 U1 C3 29.67(17) . . ?
C5 U1 C2 49.61(17) . . ?
C5 U1 C3 47.92(18) . . ?
C5 U1 C4 29.3(2) . . ?
C5 U1 C15 93.94(19) . . ?
C5 U1 C16 122.02(19) . . ?
C5 U1 C17 140.30(19) . . ?
C5 U1 C18 117.6(2) . . ?
C5 U1 C19 92.32(19) . . ?
C15 U1 C2 143.01(19) . . ?
C15 U1 C3 123.90(19) . . ?
C15 U1 C4 96.02(19) . . ?
C16 U1 C2 170.88(19) . . ?
C16 U1 C3 150.69(18) . . ?
C16 U1 C4 125.60(18) . . ?
C16 U1 C15 30.1(2) . . ?
C17 U1 C2 158.47(19) . . ?
C17 U1 C3 134.63(19) . . ?
C17 U1 C4 126.1(2) . . ?
C17 U1 C15 49.47(19) . . ?
C17 U1 C16 29.84(18) . . ?
C17 U1 C18 30.1(2) . . ?
C17 U1 C19 48.7(2) . . ?
C18 U1 C2 134.57(19) . . ?
C18 U1 C3 106.17(19) . . ?
C18 U1 C4 96.8(2) . . ?
C18 U1 C15 50.21(18) . . ?
C18 U1 C16 49.92(18) . . ?
C19 U1 C2 129.26(19) . . ?
C19 U1 C3 101.59(18) . . ?
C19 U1 C4 80.21(19) . . ?
C19 U1 C15 30.15(18) . . ?
C19 U1 C16 49.11(18) . . ?
C19 U1 C18 29.8(2) . . ?
C36 S1 U1 118.8(2) . . ?
C6 Si1 C1 107.6(3) . . ?
C6 Si1 C7 108.1(4) . . ?
C7 Si1 C1 107.9(4) . . ?
C8 Si1 C1 116.3(3) . . ?
C8 Si1 C6 109.7(4) . . ?
C8 Si1 C7 107.0(3) . . ?
C9 Si2 C2 108.3(3) . . ?
C10 Si2 C2 116.1(3) . . ?
C10 Si2 C9 108.2(3) . . ?
C10 Si2 C11 108.3(4) . . ?
C11 Si2 C2 108.4(3) . . ?
C11 Si2 C9 107.2(3) . . ?
C12 Si3 C4 106.8(4) . . ?
C13 Si3 C4 106.6(3) . . ?
C13 Si3 C12 110.8(4) . . ?
C13 Si3 C14 105.5(4) . . ?
C14 Si3 C4 119.9(3) . . ?
C14 Si3 C12 107.2(4) . . ?
C20 Si4 C15 115.5(3) . . ?
C20 Si4 C21 110.0(4) . . ?
C21 Si4 C15 106.6(3) . . ?
C22 Si4 C15 110.7(3) . . ?
C22 Si4 C20 107.7(4) . . ?
C22 Si4 C21 105.9(4) . . ?
C23 Si5 C16 114.0(3) . . ?
C24 Si5 C16 109.3(3) . . ?
C24 Si5 C23 109.5(3) . . ?
C24 Si5 C25 107.6(3) . . ?
C25 Si5 C16 106.5(3) . . ?
C25 Si5 C23 109.6(3) . . ?
C18 Si6 C26 107.6(3) . . ?
C27 Si6 C18 115.0(3) . . ?
C27 Si6 C26 108.1(4) . . ?
C27 Si6 C28 110.5(4) . . ?
C28 Si6 C18 107.3(3) . . ?
C28 Si6 C26 108.0(4) . . ?
C29 N1 U1 166.6(6) . . ?
Si1 C1 U1 124.3(3) . . ?
C2 C1 U1 77.3(4) . . ?
C2 C1 Si1 131.6(5) . . ?
C5 C1 U1 74.8(4) . . ?
C5 C1 Si1 119.9(5) . . ?
C5 C1 C2 107.0(6) . . ?
Si2 C2 U1 128.7(3) . . ?
C1 C2 U1 72.5(4) . . ?
C1 C2 Si2 130.2(5) . . ?
C3 C2 U1 75.8(4) . . ?
C3 C2 Si2 122.3(5) . . ?
C3 C2 C1 105.7(5) . . ?
U1 C3 H3 117.8 . . ?
C2 C3 U1 74.8(4) . . ?
C2 C3 H3 124.3 . . ?
C2 C3 C4 111.3(6) . . ?
C4 C3 U1 74.7(4) . . ?
C4 C3 H3 124.3 . . ?
Si3 C4 U1 137.4(3) . . ?
C3 C4 U1 75.7(4) . . ?
C3 C4 Si3 124.3(5) . . ?
C5 C4 U1 72.9(4) . . ?
C5 C4 Si3 124.7(5) . . ?
C5 C4 C3 105.3(5) . . ?
U1 C5 H5 114.7 . . ?
C1 C5 U1 74.6(4) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 U1 77.8(4) . . ?
C4 C5 C1 110.6(5) . . ?
C4 C5 H5 124.7 . . ?
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 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 129.3(3) . . ?
C16 C15 U1 74.9(3) . . ?
C16 C15 Si4 132.5(5) . . ?
C19 C15 U1 74.2(3) . . ?
C19 C15 Si4 119.2(5) . . ?
C19 C15 C16 106.0(5) . . ?
Si5 C16 U1 127.2(3) . . ?
C15 C16 U1 75.0(4) . . ?
C15 C16 Si5 131.4(5) . . ?
C17 C16 U1 73.8(4) . . ?
C17 C16 Si5 119.5(5) . . ?
C17 C16 C15 107.6(5) . . ?
U1 C17 H17 114.7 . . ?
C16 C17 U1 76.3(4) . . ?
C16 C17 H17 124.9 . . ?
C16 C17 C18 110.2(6) . . ?
C18 C17 U1 76.0(4) . . ?
C18 C17 H17 124.9 . . ?
Si6 C18 U1 127.7(3) . . ?
C17 C18 U1 73.9(4) . . ?
C17 C18 Si6 125.5(5) . . ?
C19 C18 U1 74.6(4) . . ?
C19 C18 Si6 127.5(5) . . ?
C19 C18 C17 105.4(5) . . ?
U1 C19 H19 115.9 . . ?
C15 C19 U1 75.6(3) . . ?
C15 C19 H19 124.6 . . ?
C18 C19 U1 75.6(3) . . ?
C18 C19 C15 110.8(6) . . ?
C18 C19 H19 124.6 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 121.8(7) . . ?
N1 C29 C34 120.2(7) . . ?
C34 C29 C30 117.9(7) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 118.4 . . ?
C30 C31 C32 123.1(7) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 C33 116.5(7) . . ?
C31 C32 C35 121.6(8) . . ?
C33 C32 C35 121.9(8) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.1(7) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.1(7) . . ?
C33 C34 H34 119.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 S1 122.6(5) . . ?
C38 C36 S1 118.5(5) . . ?
C38 C36 C37 118.9(7) . . ?
C36 C37 H37 119.8 . . ?
C39 C37 C36 120.4(6) . . ?
C39 C37 H37 119.8 . . ?
C36 C38 H38 119.9 . . ?
C40 C38 C36 120.2(7) . . ?
C40 C38 H38 119.9 . . ?
C37 C39 H39 120.1 . . ?
C37 C39 C41 119.9(7) . . ?
C41 C39 H39 120.1 . . ?
C38 C40 H40 119.8 . . ?
C41 C40 C38 120.5(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C41 H41 119.9 . . ?
C40 C41 C39 120.1(7) . . ?
C40 C41 H41 119.9 . . ?
S2 U2 C42 114.77(15) . . ?
S2 U2 C43 133.98(13) . . ?
S2 U2 C44 112.28(14) . . ?
S2 U2 C45 85.13(14) . . ?
S2 U2 C46 86.81(13) . . ?
S2 U2 C56 75.68(14) . . ?
S2 U2 C57 105.25(13) . . ?
S2 U2 C58 121.25(14) . . ?
S2 U2 C59 100.88(14) . . ?
S2 U2 C60 74.16(14) . . ?
N2 U2 S2 97.6(2) . . ?
N2 U2 C42 83.1(2) . . ?
N2 U2 C43 101.9(2) . . ?
N2 U2 C44 130.9(2) . . ?
N2 U2 C45 128.1(2) . . ?
N2 U2 C46 98.3(2) . . ?
N2 U2 C56 95.7(2) . . ?
N2 U2 C57 84.2(2) . . ?
N2 U2 C58 105.7(2) . . ?
N2 U2 C59 133.7(2) . . ?
N2 U2 C60 124.9(2) . . ?
C42 U2 C45 50.35(18) . . ?
C42 U2 C56 169.6(2) . . ?
C42 U2 C59 124.73(19) . . ?
C42 U2 C60 150.43(18) . . ?
C43 U2 C42 30.3(2) . . ?
C43 U2 C45 50.25(18) . . ?
C43 U2 C56 141.6(2) . . ?
C43 U2 C57 117.83(19) . . ?
C43 U2 C59 94.97(19) . . ?
C43 U2 C60 123.17(19) . . ?
C44 U2 C42 49.55(19) . . ?
C44 U2 C43 30.24(18) . . ?
C44 U2 C45 29.8(2) . . ?
C44 U2 C56 128.2(2) . . ?
C44 U2 C57 121.2(2) . . ?
C44 U2 C59 78.90(19) . . ?
C44 U2 C60 100.90(18) . . ?
C45 U2 C56 134.39(19) . . ?
C45 U2 C59 95.64(19) . . ?
C45 U2 C60 105.83(18) . . ?
C46 U2 C42 30.30(18) . . ?
C46 U2 C43 49.50(19) . . ?
C46 U2 C44 48.5(2) . . ?
C46 U2 C45 29.81(19) . . ?
C46 U2 C56 158.89(19) . . ?
C46 U2 C57 167.32(19) . . ?
C46 U2 C58 139.07(19) . . ?
C46 U2 C59 124.62(19) . . ?
C46 U2 C60 134.16(19) . . ?
C56 U2 C59 49.90(19) . . ?
C56 U2 C60 29.26(19) . . ?
C57 U2 C42 139.22(19) . . ?
C57 U2 C45 145.2(2) . . ?
C57 U2 C56 30.59(18) . . ?
C57 U2 C59 50.12(19) . . ?
C57 U2 C60 48.89(19) . . ?
C58 U2 C42 120.9(2) . . ?
C58 U2 C43 92.77(19) . . ?
C58 U2 C44 91.26(19) . . ?
C58 U2 C45 116.8(2) . . ?
C58 U2 C56 49.37(19) . . ?
C58 U2 C57 29.91(19) . . ?
C58 U2 C59 29.92(19) . . ?
C58 U2 C60 48.17(19) . . ?
C60 U2 C59 29.73(18) . . ?
C77 S2 U2 118.1(2) . . ?
C47 Si7 C42 106.4(3) . . ?
C47 Si7 C48 108.2(3) . . ?
C47 Si7 C49 107.8(4) . . ?
C48 Si7 C42 113.9(3) . . ?
C49 Si7 C42 109.9(3) . . ?
C49 Si7 C48 110.3(3) . . ?
C50 Si8 C43 109.0(4) . . ?
C50 Si8 C52 108.1(4) . . ?
C51 Si8 C43 115.9(3) . . ?
C51 Si8 C50 109.5(4) . . ?
C51 Si8 C52 107.5(4) . . ?
C52 Si8 C43 106.4(3) . . ?
C53 Si9 C45 106.0(3) . . ?
C54 Si9 C45 114.8(3) . . ?
C54 Si9 C53 107.7(4) . . ?
C55 Si9 C45 107.8(3) . . ?
C55 Si9 C53 109.1(4) . . ?
C55 Si9 C54 111.3(4) . . ?
C61 Si10 C56 107.7(3) . . ?
C62 Si10 C56 116.9(3) . . ?
C62 Si10 C61 108.8(4) . . ?
C62 Si10 C63 108.2(4) . . ?
C63 Si10 C56 107.1(3) . . ?
C63 Si10 C61 107.8(3) . . ?
C57 Si11 C64 107.3(4) . . ?
C65 Si11 C57 115.9(3) . . ?
C65 Si11 C64 108.9(3) . . ?
C66 Si11 C57 109.6(3) . . ?
C66 Si11 C64 105.1(4) . . ?
C66 Si11 C65 109.5(4) . . ?
C67 Si12 C59 108.0(3) . . ?
C67 Si12 C69 107.6(4) . . ?
C68 Si12 C59 105.4(3) . . ?
C68 Si12 C67 110.0(4) . . ?
C68 Si12 C69 104.7(4) . . ?
C69 Si12 C59 120.8(3) . . ?
C70 N2 U2 165.4(6) . . ?
Si7 C42 U2 128.2(3) . . ?
C43 C42 U2 74.1(4) . . ?
C43 C42 Si7 132.9(5) . . ?
C46 C42 U2 73.5(4) . . ?
C46 C42 Si7 119.8(5) . . ?
C46 C42 C43 105.7(5) . . ?
Si8 C43 U2 128.0(3) . . ?
C42 C43 U2 75.6(3) . . ?
C42 C43 Si8 132.1(5) . . ?
C44 C43 U2 74.7(3) . . ?
C44 C43 Si8 118.7(5) . . ?
C44 C43 C42 107.1(5) . . ?
U2 C44 H44 116.0 . . ?
C43 C44 U2 75.0(3) . . ?
C43 C44 H44 124.7 . . ?
C45 C44 U2 76.1(4) . . ?
C45 C44 C43 110.7(6) . . ?
C45 C44 H44 124.7 . . ?
Si9 C45 U2 129.7(3) . . ?
C44 C45 U2 74.1(4) . . ?
C44 C45 Si9 126.3(5) . . ?
C46 C45 U2 73.6(4) . . ?
C46 C45 Si9 126.4(5) . . ?
C46 C45 C44 105.3(6) . . ?
U2 C46 H46 114.6 . . ?
C42 C46 U2 76.2(4) . . ?
C42 C46 H46 124.4 . . ?
C45 C46 U2 76.6(4) . . ?
C45 C46 C42 111.3(6) . . ?
C45 C46 H46 124.4 . . ?
Si7 C47 H47A 109.5 . . ?
Si7 C47 H47B 109.5 . . ?
Si7 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si7 C48 H48A 109.5 . . ?
Si7 C48 H48B 109.5 . . ?
Si7 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si7 C49 H49A 109.5 . . ?
Si7 C49 H49B 109.5 . . ?
Si7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si8 C50 H50A 109.5 . . ?
Si8 C50 H50B 109.5 . . ?
Si8 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si8 C51 H51A 109.5 . . ?
Si8 C51 H51B 109.5 . . ?
Si8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si8 C52 H52A 109.5 . . ?
Si8 C52 H52B 109.5 . . ?
Si8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C53 H53A 109.5 . . ?
Si9 C53 H53B 109.5 . . ?
Si9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si9 C54 H54A 109.5 . . ?
Si9 C54 H54B 109.5 . . ?
Si9 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si9 C55 H55A 109.5 . . ?
Si9 C55 H55B 109.5 . . ?
Si9 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 U2 128.7(3) . . ?
C57 C56 U2 74.0(4) . . ?
C57 C56 Si10 130.2(5) . . ?
C60 C56 U2 75.6(4) . . ?
C60 C56 Si10 121.3(5) . . ?
C60 C56 C57 106.4(6) . . ?
Si11 C57 U2 125.5(3) . . ?
C56 C57 U2 75.4(4) . . ?
C56 C57 Si11 131.0(5) . . ?
C58 C57 U2 74.3(4) . . ?
C58 C57 Si11 121.5(5) . . ?
C58 C57 C56 106.3(6) . . ?
U2 C58 H58 114.0 . . ?
C57 C58 U2 75.8(4) . . ?
C57 C58 H58 124.2 . . ?
C57 C58 C59 111.5(6) . . ?
C59 C58 U2 77.8(4) . . ?
C59 C58 H58 124.2 . . ?
Si12 C59 U2 140.3(3) . . ?
C58 C59 U2 72.3(4) . . ?
C58 C59 Si12 125.5(5) . . ?
C58 C59 C60 103.5(5) . . ?
C60 C59 U2 74.1(4) . . ?
C60 C59 Si12 124.2(5) . . ?
U2 C60 H60 116.4 . . ?
C56 C60 U2 75.1(4) . . ?
C56 C60 C59 112.2(6) . . ?
C56 C60 H60 123.9 . . ?
C59 C60 U2 76.2(4) . . ?
C59 C60 H60 123.9 . . ?
Si10 C61 H61A 109.5 . . ?
Si10 C61 H61B 109.5 . . ?
Si10 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si10 C62 H62A 109.5 . . ?
Si10 C62 H62B 109.5 . . ?
Si10 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si10 C63 H63A 109.5 . . ?
Si10 C63 H63B 109.5 . . ?
Si10 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si11 C64 H64A 109.5 . . ?
Si11 C64 H64B 109.5 . . ?
Si11 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si11 C65 H65A 109.5 . . ?
Si11 C65 H65B 109.5 . . ?
Si11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si11 C66 H66A 109.5 . . ?
Si11 C66 H66B 109.5 . . ?
Si11 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si12 C67 H67A 109.5 . . ?
Si12 C67 H67B 109.5 . . ?
Si12 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si12 C68 H68A 109.5 . . ?
Si12 C68 H68B 109.5 . . ?
Si12 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si12 C69 H69A 109.5 . . ?
Si12 C69 H69B 109.5 . . ?
Si12 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N2 C70 C71 120.4(7) . . ?
N2 C70 C75 121.9(8) . . ?
C71 C70 C75 117.7(7) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.9(8) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 118.9 . . ?
C71 C72 C73 122.2(9) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 C76 121.2(10) . . ?
C74 C73 C72 116.3(8) . . ?
C74 C73 C76 122.5(10) . . ?
C73 C74 H74 118.4 . . ?
C75 C74 C73 123.2(8) . . ?
C75 C74 H74 118.4 . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.7(8) . . ?
C74 C75 H75 119.6 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 S2 122.0(5) . . ?
C82 C77 S2 118.9(5) . . ?
C82 C77 C78 119.0(6) . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.6(6) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.4(7) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.1(7) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.1 . . ?
C80 C81 C82 119.8(7) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 121.0(7) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?

_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 1.764
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# 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 2277721'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_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         'C41 H72 Cl N Si7 U'
_chemical_formula_sum            'C41 H72 Cl N Si7 U'
_chemical_formula_weight         1049.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Cl1Si1U1
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'
Cl Cl 0.1484 0.1585 '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      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                   11.0671(3)
_cell_length_b                   23.6673(8)
_cell_length_c                   19.3209(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.713(3)
_cell_angle_gamma                90
_cell_volume                     5050.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2390
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   0.545
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50583
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.879
_diffrn_reflns_theta_min         3.285
_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 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  26.00   1.00    4.00    --  -11.20 -99.00 -90.00   35
  2  ω      9.00  58.00   1.00    4.00    --   12.61  57.00 -90.00   49
  3  ω     -1.00  47.00   1.00    4.00    --   12.61  19.00-120.00   48
  4  ω    -58.00  27.00   1.00    4.00    --   12.61 -19.00  60.00   85
;
_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      -0.0172878000
_diffrn_orient_matrix_UB_12      -0.0283687000
_diffrn_orient_matrix_UB_13      -0.0072089000
_diffrn_orient_matrix_UB_21      0.0052500000
_diffrn_orient_matrix_UB_22      0.0048859000
_diffrn_orient_matrix_UB_23      -0.0359111000
_diffrn_orient_matrix_UB_31      0.0615875000
_diffrn_orient_matrix_UB_32      -0.0083852000
_diffrn_orient_matrix_UB_33      0.0035505000
_diffrn_oxdiff_digest_frames     
;
01c1e3af5c4421ed827f8c39137419d52200029bd9c
;
_diffrn_oxdiff_digest_hkl        
;
019c0a02aa7e8a17f7055d07aadc286b7192f6
;
_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                9967
_reflns_number_total             12225
_reflns_odcompleteness_completeness 99.74
_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         1.271
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         12225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7C,H7D,H7E), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.24159(2) 0.58580(2) 0.76042(2) 0.00881(5) Uani 1 1 d . . . . .
Cl1 Cl 0.01901(7) 0.55896(4) 0.78235(5) 0.01446(19) Uani 1 1 d . . . . .
Si1 Si 0.15722(8) 0.45011(4) 0.63259(6) 0.0137(2) Uani 1 1 d . . . . .
Si2 Si 0.17646(8) 0.41319(4) 0.83312(6) 0.0140(2) Uani 1 1 d . . . . .
Si3 Si 0.60934(8) 0.52074(4) 0.77144(6) 0.0127(2) Uani 1 1 d . . . . .
Si4 Si 0.02176(8) 0.69513(4) 0.86629(6) 0.0139(2) Uani 1 1 d . . . . .
Si5 Si 0.25588(9) 0.59920(4) 0.97749(5) 0.0130(2) Uani 1 1 d . . . . .
Si6 Si 0.49688(9) 0.72890(4) 0.78132(6) 0.0160(2) Uani 1 1 d . . . . .
Si7 Si 0.31597(9) 0.64917(4) 0.62946(6) 0.0143(2) Uani 1 1 d . . . . .
H7A H 0.334(3) 0.7076(15) 0.6322(18) 0.017 Uiso 1 1 d R . . . .
H7B H 0.394(3) 0.6228(15) 0.6807(18) 0.017 Uiso 1 1 d R . . . .
N1 N 0.1801(2) 0.62896(12) 0.65977(15) 0.0120(7) Uani 1 1 d . . . . .
C1 C 0.2580(3) 0.47735(14) 0.70808(19) 0.0096(7) Uani 1 1 d . . . . .
C2 C 0.2598(3) 0.46697(15) 0.78217(19) 0.0113(8) Uani 1 1 d . . . . .
C3 C 0.3689(3) 0.49081(14) 0.81113(19) 0.0104(8) Uani 1 1 d . . . . .
H3 H 0.3914 0.4911 0.8584 0.012 Uiso 1 1 calc R . . . .
C4 C 0.4403(3) 0.51427(14) 0.75952(18) 0.0105(8) Uani 1 1 d . . . . .
C5 C 0.3694(3) 0.50475(14) 0.69660(19) 0.0103(8) Uani 1 1 d . . . . .
H5 H 0.3931 0.5152 0.6531 0.012 Uiso 1 1 calc R . . . .
C6 C 0.2164(3) 0.37992(16) 0.6064(2) 0.0214(9) Uani 1 1 d . . . . .
H6A H 0.3013 0.3830 0.5995 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.1740 0.3679 0.5640 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.2044 0.3527 0.6421 0.032 Uiso 1 1 calc GR . . . .
C7 C -0.0054(3) 0.44175(17) 0.6516(2) 0.0209(9) Uani 1 1 d . . . . .
H7C H -0.0137 0.4099 0.6817 0.031 Uiso 1 1 calc GR . . . .
H7D H -0.0533 0.4357 0.6090 0.031 Uiso 1 1 calc GR . . . .
H7E H -0.0326 0.4753 0.6737 0.031 Uiso 1 1 calc GR . . . .
C8 C 0.1662(3) 0.49851(16) 0.5568(2) 0.0182(9) Uani 1 1 d . . . . .
H8A H 0.1335 0.5347 0.5678 0.027 Uiso 1 1 calc GR . . . .
H8B H 0.1205 0.4829 0.5174 0.027 Uiso 1 1 calc GR . . . .
H8C H 0.2492 0.5028 0.5461 0.027 Uiso 1 1 calc GR . . . .
C9 C 0.1859(4) 0.34420(16) 0.7872(2) 0.0245(10) Uani 1 1 d . . . . .
H9A H 0.1303 0.3442 0.7470 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.1654 0.3142 0.8178 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.2668 0.3387 0.7733 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.2632(4) 0.40434(17) 0.9188(2) 0.0262(10) Uani 1 1 d . . . . .
H10A H 0.3418 0.3891 0.9117 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.2203 0.3790 0.9474 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.2720 0.4404 0.9414 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.0139(3) 0.42572(17) 0.8482(2) 0.0233(10) Uani 1 1 d . . . . .
H11A H 0.0065 0.4596 0.8749 0.035 Uiso 1 1 calc GR . . . .
H11B H -0.0171 0.3943 0.8730 0.035 Uiso 1 1 calc GR . . . .
H11C H -0.0315 0.4297 0.8044 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.6627(3) 0.56582(17) 0.8466(2) 0.0219(9) Uani 1 1 d . . . . .
H12A H 0.6424 0.6045 0.8368 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.7489 0.5622 0.8545 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.6243 0.5538 0.8873 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.6648(3) 0.44739(16) 0.7903(2) 0.0204(9) Uani 1 1 d . . . . .
H13A H 0.6216 0.4316 0.8272 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.7498 0.4484 0.8038 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.6515 0.4245 0.7495 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.6766(3) 0.54524(17) 0.6907(2) 0.0214(9) Uani 1 1 d . . . . .
H14A H 0.6575 0.5187 0.6540 0.032 Uiso 1 1 calc GR . . . .
H14B H 0.7629 0.5481 0.6987 0.032 Uiso 1 1 calc GR . . . .
H14C H 0.6440 0.5816 0.6777 0.032 Uiso 1 1 calc GR . . . .
C15 C 0.1787(3) 0.66870(15) 0.85060(18) 0.0109(8) Uani 1 1 d . . . . .
C16 C 0.2633(3) 0.63324(15) 0.89056(18) 0.0109(8) Uani 1 1 d . . . . .
C17 C 0.3780(3) 0.64246(15) 0.86213(19) 0.0125(8) Uani 1 1 d . . . . .
H17 H 0.4493 0.6244 0.8778 0.015 Uiso 1 1 calc R . . . .
C18 C 0.3699(3) 0.68207(14) 0.80764(19) 0.0107(8) Uani 1 1 d . . . . .
C19 C 0.2449(3) 0.69709(15) 0.80104(19) 0.0113(8) Uani 1 1 d . . . . .
H19 H 0.2113 0.7223 0.7683 0.014 Uiso 1 1 calc R . . . .
C20 C -0.0659(3) 0.65112(17) 0.9254(2) 0.0209(9) Uani 1 1 d . . . . .
H20A H -0.0717 0.6132 0.9080 0.031 Uiso 1 1 calc GR . . . .
H20B H -0.1457 0.6666 0.9278 0.031 Uiso 1 1 calc GR . . . .
H20C H -0.0254 0.6509 0.9709 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.0485(3) 0.76611(16) 0.9075(2) 0.0225(9) Uani 1 1 d . . . . .
H21A H 0.1015 0.7621 0.9485 0.034 Uiso 1 1 calc GR . . . .
H21B H -0.0273 0.7818 0.9196 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.0849 0.7908 0.8754 0.034 Uiso 1 1 calc GR . . . .
C22 C -0.0693(3) 0.70562(17) 0.7827(2) 0.0218(9) Uani 1 1 d . . . . .
H22A H -0.0236 0.7277 0.7519 0.033 Uiso 1 1 calc GR . . . .
H22B H -0.1430 0.7251 0.7912 0.033 Uiso 1 1 calc GR . . . .
H22C H -0.0881 0.6696 0.7620 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.4067(3) 0.56632(17) 1.0008(2) 0.0215(9) Uani 1 1 d . . . . .
H23A H 0.4236 0.5382 0.9669 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.4057 0.5489 1.0457 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.4683 0.5949 1.0019 0.032 Uiso 1 1 calc GR . . . .
C24 C 0.1381(3) 0.54357(16) 0.9828(2) 0.0222(9) Uani 1 1 d . . . . .
H24A H 0.0599 0.5610 0.9836 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.1541 0.5218 1.0243 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.1396 0.5192 0.9431 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.2334(3) 0.65695(16) 1.0416(2) 0.0189(9) Uani 1 1 d . . . . .
H25A H 0.2985 0.6837 1.0405 0.028 Uiso 1 1 calc GR . . . .
H25B H 0.2323 0.6411 1.0873 0.028 Uiso 1 1 calc GR . . . .
H25C H 0.1579 0.6757 1.0300 0.028 Uiso 1 1 calc GR . . . .
C26 C 0.4286(4) 0.79642(17) 0.7478(2) 0.0288(11) Uani 1 1 d . . . . .
H26A H 0.3815 0.7893 0.7051 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.4918 0.8229 0.7396 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.3773 0.8118 0.7813 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.6014(3) 0.70126(17) 0.7174(2) 0.0216(9) Uani 1 1 d . . . . .
H27A H 0.6369 0.6665 0.7343 0.032 Uiso 1 1 calc GR . . . .
H27B H 0.6641 0.7284 0.7111 0.032 Uiso 1 1 calc GR . . . .
H27C H 0.5569 0.6946 0.6738 0.032 Uiso 1 1 calc GR . . . .
C28 C 0.5889(3) 0.74309(18) 0.8638(2) 0.0277(10) Uani 1 1 d . . . . .
H28A H 0.5384 0.7598 0.8968 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.6537 0.7685 0.8550 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.6218 0.7082 0.8821 0.041 Uiso 1 1 calc GR . . . .
C29 C 0.0690(3) 0.65308(15) 0.63029(18) 0.0112(8) Uani 1 1 d . . . . .
C30 C -0.0343(3) 0.61977(16) 0.61787(19) 0.0147(8) Uani 1 1 d . . . . .
H30 H -0.0314 0.5815 0.6285 0.018 Uiso 1 1 calc R . . . .
C31 C -0.1411(3) 0.64332(16) 0.58980(19) 0.0156(8) Uani 1 1 d . . . . .
H31 H -0.2088 0.6203 0.5821 0.019 Uiso 1 1 calc R . . . .
C32 C -0.1504(3) 0.70029(17) 0.57283(19) 0.0167(8) Uani 1 1 d . . . . .
C33 C -0.0471(3) 0.73279(16) 0.5853(2) 0.0180(9) Uani 1 1 d . . . . .
H33 H -0.0501 0.7711 0.5745 0.022 Uiso 1 1 calc R . . . .
C34 C 0.0603(3) 0.71006(16) 0.61318(19) 0.0153(8) Uani 1 1 d . . . . .
H34 H 0.1278 0.7332 0.6206 0.018 Uiso 1 1 calc R . . . .
C35 C -0.2667(3) 0.72521(18) 0.5414(2) 0.0260(10) Uani 1 1 d . . . . .
H35A H -0.2536 0.7401 0.4964 0.039 Uiso 1 1 calc GR . . . .
H35B H -0.2929 0.7550 0.5707 0.039 Uiso 1 1 calc GR . . . .
H35C H -0.3278 0.6964 0.5373 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.3565(3) 0.62315(16) 0.5434(2) 0.0162(8) Uani 1 1 d . . . . .
C37 C 0.4628(3) 0.59314(18) 0.5358(2) 0.0263(10) Uani 1 1 d . . . . .
H37 H 0.5124 0.5842 0.5750 0.032 Uiso 1 1 calc R . . . .
C38 C 0.4965(4) 0.57624(19) 0.4712(2) 0.0319(11) Uani 1 1 d . . . . .
H38 H 0.5679 0.5561 0.4675 0.038 Uiso 1 1 calc R . . . .
C39 C 0.4255(4) 0.58888(18) 0.4127(2) 0.0274(10) Uani 1 1 d . . . . .
H39 H 0.4495 0.5784 0.3693 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3185(4) 0.6171(2) 0.4188(2) 0.0354(12) Uani 1 1 d . . . . .
H40 H 0.2687 0.6249 0.3793 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2842(4) 0.63403(19) 0.4829(2) 0.0292(11) Uani 1 1 d . . . . .
H41 H 0.2113 0.6531 0.4860 0.035 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 Cl1 2.6051(8) . ?
U1 H7B 2.51(4) . ?
U1 N1 2.262(3) . ?
U1 C1 2.769(3) . ?
U1 C2 2.849(4) . ?
U1 C3 2.797(3) . ?
U1 C4 2.776(3) . ?
U1 C5 2.725(3) . ?
U1 C15 2.744(3) . ?
U1 C16 2.750(3) . ?
U1 C17 2.748(3) . ?
U1 C18 2.806(3) . ?
U1 C19 2.748(3) . ?
Si1 C1 1.891(4) . ?
Si1 C6 1.868(4) . ?
Si1 C7 1.870(4) . ?
Si1 C8 1.867(4) . ?
Si2 C2 1.886(4) . ?
Si2 C9 1.864(4) . ?
Si2 C10 1.872(4) . ?
Si2 C11 1.865(4) . ?
Si3 C4 1.876(3) . ?
Si3 C12 1.867(4) . ?
Si3 C13 1.869(4) . ?
Si3 C14 1.864(4) . ?
Si4 C15 1.889(3) . ?
Si4 C20 1.864(4) . ?
Si4 C21 1.874(4) . ?
Si4 C22 1.864(4) . ?
Si5 C16 1.869(4) . ?
Si5 C23 1.870(4) . ?
Si5 C24 1.860(4) . ?
Si5 C25 1.872(4) . ?
Si6 C18 1.886(4) . ?
Si6 C26 1.866(4) . ?
Si6 C27 1.864(4) . ?
Si6 C28 1.865(4) . ?
Si7 H7A 1.40(4) . ?
Si7 H7B 1.41(3) . ?
Si7 N1 1.716(3) . ?
Si7 C36 1.855(4) . ?
N1 C29 1.440(4) . ?
C1 C2 1.451(5) . ?
C1 C5 1.424(5) . ?
C2 C3 1.415(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.425(5) . ?
C4 C5 1.421(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.443(5) . ?
C15 C19 1.413(5) . ?
C16 C17 1.432(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(5) . ?
C18 C19 1.426(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.397(5) . ?
C29 C34 1.390(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(5) . ?
C32 C33 1.386(5) . ?
C32 C35 1.508(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.390(5) . ?
C36 C41 1.397(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(6) . ?
C41 H41 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
Cl1 U1 H7B 149.7(8) . . ?
Cl1 U1 C1 85.31(7) . . ?
Cl1 U1 C2 78.10(7) . . ?
Cl1 U1 C3 101.96(7) . . ?
Cl1 U1 C4 127.59(7) . . ?
Cl1 U1 C5 115.21(7) . . ?
Cl1 U1 C15 77.86(7) . . ?
Cl1 U1 C16 88.76(7) . . ?
Cl1 U1 C17 118.94(8) . . ?
Cl1 U1 C18 127.52(7) . . ?
Cl1 U1 C19 100.52(7) . . ?
N1 U1 Cl1 90.87(7) . . ?
N1 U1 H7B 59.4(8) . . ?
N1 U1 C1 97.34(10) . . ?
N1 U1 C2 125.95(11) . . ?
N1 U1 C3 141.34(11) . . ?
N1 U1 C4 117.66(10) . . ?
N1 U1 C5 93.72(11) . . ?
N1 U1 C15 98.55(10) . . ?
N1 U1 C16 127.26(11) . . ?
N1 U1 C17 121.00(11) . . ?
N1 U1 C18 91.75(10) . . ?
N1 U1 C19 79.08(11) . . ?
C1 U1 H7B 92.1(8) . . ?
C1 U1 C2 29.90(10) . . ?
C1 U1 C3 48.65(10) . . ?
C1 U1 C4 50.35(9) . . ?
C1 U1 C18 145.88(10) . . ?
C2 U1 H7B 113.0(8) . . ?
C3 U1 H7B 98.8(8) . . ?
C3 U1 C2 29.02(9) . . ?
C3 U1 C18 107.82(10) . . ?
C4 U1 H7B 69.3(8) . . ?
C4 U1 C2 49.50(9) . . ?
C4 U1 C3 29.62(10) . . ?
C4 U1 C18 96.48(10) . . ?
C5 U1 H7B 65.1(8) . . ?
C5 U1 C1 30.02(10) . . ?
C5 U1 C2 48.55(10) . . ?
C5 U1 C3 47.79(10) . . ?
C5 U1 C4 29.93(9) . . ?
C5 U1 C15 162.01(10) . . ?
C5 U1 C16 133.14(10) . . ?
C5 U1 C17 112.94(10) . . ?
C5 U1 C18 116.88(10) . . ?
C5 U1 C19 143.72(10) . . ?
C15 U1 H7B 110.4(8) . . ?
C15 U1 C1 156.95(11) . . ?
C15 U1 C2 129.10(11) . . ?
C15 U1 C3 119.68(10) . . ?
C15 U1 C4 132.35(10) . . ?
C15 U1 C16 30.46(10) . . ?
C15 U1 C17 49.24(10) . . ?
C15 U1 C18 49.95(10) . . ?
C15 U1 C19 29.81(10) . . ?
C16 U1 H7B 113.4(8) . . ?
C16 U1 C1 135.11(11) . . ?
C16 U1 C2 105.48(11) . . ?
C16 U1 C3 89.75(10) . . ?
C16 U1 C4 103.43(10) . . ?
C16 U1 C18 50.11(10) . . ?
C17 U1 H7B 84.8(8) . . ?
C17 U1 C1 131.87(10) . . ?
C17 U1 C2 110.24(10) . . ?
C17 U1 C3 84.31(10) . . ?
C17 U1 C4 84.46(10) . . ?
C17 U1 C16 30.19(10) . . ?
C17 U1 C18 29.35(10) . . ?
C18 U1 H7B 64.6(8) . . ?
C18 U1 C2 136.41(10) . . ?
C19 U1 H7B 81.0(8) . . ?
C19 U1 C1 173.13(10) . . ?
C19 U1 C2 154.77(11) . . ?
C19 U1 C3 132.32(10) . . ?
C19 U1 C4 126.18(10) . . ?
C19 U1 C16 49.36(11) . . ?
C19 U1 C17 48.05(10) . . ?
C19 U1 C18 29.73(9) . . ?
C6 Si1 C1 108.24(16) . . ?
C6 Si1 C7 108.54(18) . . ?
C7 Si1 C1 114.32(17) . . ?
C8 Si1 C1 109.71(16) . . ?
C8 Si1 C6 107.18(18) . . ?
C8 Si1 C7 108.62(17) . . ?
C9 Si2 C2 107.37(18) . . ?
C9 Si2 C10 106.35(19) . . ?
C9 Si2 C11 107.33(18) . . ?
C10 Si2 C2 107.30(17) . . ?
C11 Si2 C2 118.91(17) . . ?
C11 Si2 C10 108.94(19) . . ?
C12 Si3 C4 113.88(17) . . ?
C12 Si3 C13 107.20(18) . . ?
C13 Si3 C4 105.09(16) . . ?
C14 Si3 C4 111.81(16) . . ?
C14 Si3 C12 110.49(19) . . ?
C14 Si3 C13 107.96(18) . . ?
C20 Si4 C15 115.70(17) . . ?
C20 Si4 C21 108.35(19) . . ?
C20 Si4 C22 109.38(18) . . ?
C21 Si4 C15 104.10(16) . . ?
C22 Si4 C15 110.87(17) . . ?
C22 Si4 C21 108.07(19) . . ?
C16 Si5 C23 107.80(17) . . ?
C16 Si5 C25 107.20(17) . . ?
C23 Si5 C25 107.39(18) . . ?
C24 Si5 C16 115.21(17) . . ?
C24 Si5 C23 108.04(18) . . ?
C24 Si5 C25 110.90(18) . . ?
C26 Si6 C18 107.75(17) . . ?
C27 Si6 C18 118.53(17) . . ?
C27 Si6 C26 109.0(2) . . ?
C27 Si6 C28 107.57(18) . . ?
C28 Si6 C18 104.50(17) . . ?
C28 Si6 C26 109.2(2) . . ?
U1 Si7 H7A 119.6(15) . . ?
U1 Si7 H7B 52.8(14) . . ?
H7A Si7 H7B 109.4(19) . . ?
N1 Si7 U1 45.69(10) . . ?
N1 Si7 H7A 113.0(14) . . ?
N1 Si7 H7B 98.2(14) . . ?
N1 Si7 C36 118.77(16) . . ?
C36 Si7 U1 131.59(13) . . ?
C36 Si7 H7A 108.6(15) . . ?
C36 Si7 H7B 108.1(14) . . ?
Si7 N1 U1 101.42(12) . . ?
C29 N1 U1 136.1(2) . . ?
C29 N1 Si7 120.0(2) . . ?
Si1 C1 U1 123.26(15) . . ?
C2 C1 U1 78.1(2) . . ?
C2 C1 Si1 132.3(3) . . ?
C5 C1 U1 73.30(19) . . ?
C5 C1 Si1 120.6(3) . . ?
C5 C1 C2 105.9(3) . . ?
Si2 C2 U1 135.31(16) . . ?
C1 C2 U1 72.00(19) . . ?
C1 C2 Si2 130.8(3) . . ?
C3 C2 U1 73.4(2) . . ?
C3 C2 Si2 119.8(3) . . ?
C3 C2 C1 106.2(3) . . ?
U1 C3 H3 115.7 . . ?
C2 C3 U1 77.5(2) . . ?
C2 C3 H3 123.9 . . ?
C2 C3 C4 112.1(3) . . ?
C4 C3 U1 74.40(19) . . ?
C4 C3 H3 123.9 . . ?
Si3 C4 U1 137.17(17) . . ?
C3 C4 U1 75.98(19) . . ?
C3 C4 Si3 122.7(2) . . ?
C5 C4 U1 73.05(18) . . ?
C5 C4 Si3 127.5(3) . . ?
C5 C4 C3 103.7(3) . . ?
U1 C5 H5 114.0 . . ?
C1 C5 U1 76.68(19) . . ?
C1 C5 H5 124.0 . . ?
C4 C5 U1 77.02(19) . . ?
C4 C5 C1 112.0(3) . . ?
C4 C5 H5 124.0 . . ?
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 H7C 109.5 . . ?
Si1 C7 H7D 109.5 . . ?
Si1 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 127.76(16) . . ?
C16 C15 U1 75.0(2) . . ?
C16 C15 Si4 132.7(3) . . ?
C19 C15 U1 75.3(2) . . ?
C19 C15 Si4 118.3(3) . . ?
C19 C15 C16 107.0(3) . . ?
Si5 C16 U1 129.74(17) . . ?
C15 C16 U1 74.5(2) . . ?
C15 C16 Si5 131.8(3) . . ?
C17 C16 U1 74.8(2) . . ?
C17 C16 Si5 120.1(2) . . ?
C17 C16 C15 105.5(3) . . ?
U1 C17 H17 115.1 . . ?
C16 C17 U1 74.97(19) . . ?
C16 C17 H17 124.0 . . ?
C18 C17 U1 77.6(2) . . ?
C18 C17 C16 111.9(3) . . ?
C18 C17 H17 124.0 . . ?
Si6 C18 U1 139.46(17) . . ?
C17 C18 U1 73.07(19) . . ?
C17 C18 Si6 125.5(3) . . ?
C17 C18 C19 104.3(3) . . ?
C19 C18 U1 72.89(19) . . ?
C19 C18 Si6 124.4(3) . . ?
U1 C19 H19 115.1 . . ?
C15 C19 U1 74.9(2) . . ?
C15 C19 C18 111.3(3) . . ?
C15 C19 H19 124.3 . . ?
C18 C19 U1 77.4(2) . . ?
C18 C19 H19 124.3 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 120.9(3) . . ?
C34 C29 N1 121.5(3) . . ?
C34 C29 C30 117.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(3) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C35 121.5(3) . . ?
C33 C32 C31 116.8(3) . . ?
C33 C32 C35 121.7(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 Si7 121.3(3) . . ?
C37 C36 C41 116.7(4) . . ?
C41 C36 Si7 122.0(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.5(4) . . ?
C40 C41 H41 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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 2277719'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_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         'C35 H65 I N Si6 U'
_chemical_formula_sum            'C35 H65 I N Si6 U'
_chemical_formula_weight         1033.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1U1I1Si1
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2421(3)
_cell_length_b                   17.3258(3)
_cell_length_c                   24.2585(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.701(3)
_cell_angle_gamma                90
_cell_volume                     4609.43(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6718
_cell_measurement_temperature    99.97(19)
_cell_measurement_theta_max      27.3260
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   0.560
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65974
_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    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_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  0.0944
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39104
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.867
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6254
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  72.25   0.75    1.62    --   12.53   0.00 120.00   59
  2  ω    -52.00 -16.00   0.75    1.62    --   12.53   0.00 120.00   48
  3  ω    -42.00  -6.00   0.75    3.00    --  -11.04 -77.00 -90.00   48
  4  ω     -7.00  84.50   0.75    3.00    --   12.53  57.00 150.00  122
  5  ω     29.00  58.25   0.75    3.00    --   12.53-165.00 -26.00   39
  6  ω     74.00 100.25   0.75    3.00    --   12.53 178.00  30.00   35
  7  ω    -15.00  12.00   0.75    3.00    --  -11.04 -99.00-180.00   36
  8  ω      3.00  37.50   0.75    3.00    --   12.53  57.00  60.00   46
;
_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      0.0082542000
_diffrn_orient_matrix_UB_12      0.0118954000
_diffrn_orient_matrix_UB_13      0.0285655000
_diffrn_orient_matrix_UB_21      -0.0511581000
_diffrn_orient_matrix_UB_22      0.0248355000
_diffrn_orient_matrix_UB_23      -0.0075367000
_diffrn_orient_matrix_UB_31      -0.0386863000
_diffrn_orient_matrix_UB_32      -0.0303013000
_diffrn_orient_matrix_UB_33      0.0050498000
_diffrn_oxdiff_digest_frames     
;
0137c7d91497a6d38afb4fb688c36d17e500459ffa9
;
_diffrn_oxdiff_digest_hkl        
;
015d841b27f02e89dc3a8e8b6e897e0cc9df7b
;
_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                7220
_reflns_number_total             11494
_reflns_odcompleteness_completeness 99.74
_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         2.853
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         11494
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.027
_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)+(0.0127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0951
_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(C7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C35)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C31) = Uanis(C29)
Uanis(C32) = Uanis(C31) = Uanis(C33) = Uanis(C30) = Uanis(C34) = Uanis(C29)
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_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 0.43694(2) 0.24868(2) 0.62756(2) 0.01276(7) Uani 1 1 d . . . . .
I1 I 0.24052(4) 0.30405(2) 0.68250(2) 0.02167(11) Uani 1 1 d . . . . .
Si1 Si 0.40557(17) 0.04305(9) 0.70064(9) 0.0217(5) Uani 1 1 d . . . . .
Si2 Si 0.49455(19) 0.21598(10) 0.80794(8) 0.0257(5) Uani 1 1 d . . . . .
Si3 Si 0.83544(17) 0.20687(11) 0.67277(9) 0.0266(5) Uani 1 1 d . . . . .
Si4 Si 0.54356(19) 0.47439(10) 0.64314(9) 0.0256(5) Uani 1 1 d . . . . .
Si5 Si 0.22030(17) 0.43476(10) 0.54279(8) 0.0200(4) Uani 1 1 d . . . . .
Si6 Si 0.56052(19) 0.22324(10) 0.48178(8) 0.0242(5) Uani 1 1 d . . . . .
N1 N 0.3368(6) 0.1637(4) 0.5784(3) 0.0494(19) Uani 1 1 d . U . . .
C1 C 0.5085(5) 0.1293(3) 0.7011(3) 0.0140(14) Uani 1 1 d . . . . .
C2 C 0.5286(5) 0.1964(3) 0.7369(3) 0.0160(14) Uani 1 1 d . . . . .
C3 C 0.6242(6) 0.2382(3) 0.7213(3) 0.0173(15) Uani 1 1 d . . . . .
H3 H 0.6527 0.2856 0.7368 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6721(5) 0.1987(3) 0.6790(3) 0.0155(14) Uani 1 1 d . . . . .
C5 C 0.5963(6) 0.1329(3) 0.6671(3) 0.0144(14) Uani 1 1 d . . . . .
H5 H 0.6033 0.0961 0.6401 0.017 Uiso 1 1 calc R . . . .
C6 C 0.4570(7) -0.0119(4) 0.7680(3) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.5376 -0.0317 0.7700 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.4020 -0.0539 0.7691 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.4578 0.0218 0.7995 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.2417(6) 0.0694(4) 0.6914(3) 0.0271(17) Uani 1 1 d . U . . .
H7A H 0.2333 0.1082 0.7186 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.1957 0.0245 0.6970 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.2117 0.0892 0.6540 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.4248(7) -0.0224(4) 0.6420(3) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.3925 0.0021 0.6063 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.3819 -0.0698 0.6442 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.5099 -0.0331 0.6453 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.3444(7) 0.1856(4) 0.8206(3) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.2812 0.2170 0.7984 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.3443 0.1916 0.8599 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.3299 0.1325 0.8100 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.6170(7) 0.1621(4) 0.8579(3) 0.039(2) Uani 1 1 d . . . . .
H10A H 0.6077 0.1078 0.8504 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.6107 0.1722 0.8960 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.6953 0.1786 0.8528 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.5156(8) 0.3212(4) 0.8250(3) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.5923 0.3381 0.8182 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.5145 0.3294 0.8641 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.4507 0.3501 0.8016 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.8844(6) 0.1087(4) 0.6555(3) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.8630 0.0718 0.6812 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.9711 0.1082 0.6589 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.8443 0.0955 0.6175 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.9239(7) 0.2356(5) 0.7438(3) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.9040 0.2878 0.7516 0.072 Uiso 1 1 calc GR . . . .
H13B H 1.0096 0.2320 0.7448 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.9040 0.2019 0.7719 0.072 Uiso 1 1 calc GR . . . .
C14 C 0.8738(6) 0.2757(4) 0.6211(3) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.8307 0.2618 0.5838 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.9600 0.2742 0.6230 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.8507 0.3269 0.6298 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.4866(5) 0.3934(3) 0.5930(3) 0.0151(14) Uani 1 1 d . . . . .
C16 C 0.3665(6) 0.3765(3) 0.5594(3) 0.0198(16) Uani 1 1 d . . . . .
C17 C 0.3789(6) 0.3153(3) 0.5230(3) 0.0158(14) Uani 1 1 d . . . . .
H17 H 0.3144 0.2933 0.4971 0.019 Uiso 1 1 calc R . . . .
C18 C 0.5033(6) 0.2910(3) 0.5307(3) 0.0159(14) Uani 1 1 d . . . . .
C19 C 0.5675(6) 0.3413(3) 0.5742(3) 0.0181(15) Uani 1 1 d . . . . .
H19 H 0.6514 0.3400 0.5884 0.022 Uiso 1 1 calc R . . . .
C20 C 0.7095(6) 0.4603(4) 0.6726(3) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.7229 0.4103 0.6899 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.7385 0.4994 0.7003 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.7528 0.4640 0.6427 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.4690(7) 0.4808(4) 0.7042(3) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.3821 0.4798 0.6909 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.4925 0.5280 0.7243 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.4939 0.4378 0.7291 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.5212(7) 0.5670(3) 0.6022(3) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.5566 0.5625 0.5698 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.5600 0.6084 0.6258 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.4356 0.5775 0.5901 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.1914(7) 0.5010(3) 0.5993(3) 0.0325(19) Uani 1 1 d . . . . .
H23A H 0.1868 0.4715 0.6323 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.1158 0.5278 0.5860 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.2567 0.5377 0.6087 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.0872(6) 0.3689(4) 0.5214(3) 0.0282(17) Uani 1 1 d . . . . .
H24A H 0.1064 0.3293 0.4970 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.0180 0.3978 0.5016 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.0685 0.3457 0.5544 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.2336(6) 0.4948(3) 0.4801(3) 0.0268(17) Uani 1 1 d . . . . .
H25A H 0.3052 0.5266 0.4897 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.1628 0.5271 0.4694 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.2395 0.4616 0.4491 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.6132(7) 0.1281(3) 0.5156(3) 0.0276(18) Uani 1 1 d . . . . .
H26A H 0.6725 0.1368 0.5500 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.6491 0.0980 0.4902 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.5448 0.1008 0.5237 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.4329(7) 0.2065(4) 0.4196(3) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.3660 0.1826 0.4318 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.4600 0.1733 0.3931 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.4068 0.2550 0.4018 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.6914(7) 0.2685(4) 0.4577(3) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.6621 0.3105 0.4325 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.7295 0.2307 0.4383 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.7496 0.2876 0.4898 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.2436(8) 0.1354(4) 0.5416(3) 0.0396(9) Uani 1 1 d . U . . .
C30 C 0.1218(7) 0.1621(4) 0.5445(3) 0.0396(9) Uani 1 1 d . . . . .
H30 H 0.1138 0.1969 0.5726 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0179(8) 0.1371(4) 0.5068(3) 0.0396(9) Uani 1 1 d . . . . .
H31 H -0.0579 0.1553 0.5102 0.048 Uiso 1 1 calc R . . . .
C32 C 0.0245(8) 0.0861(4) 0.4646(3) 0.0396(9) Uani 1 1 d . . . . .
C33 C 0.1374(7) 0.0609(4) 0.4610(3) 0.0396(9) Uani 1 1 d . . . . .
H33 H 0.1440 0.0258 0.4327 0.048 Uiso 1 1 calc R . . . .
C34 C 0.2433(8) 0.0858(4) 0.4980(3) 0.0396(9) Uani 1 1 d . . . . .
H34 H 0.3178 0.0675 0.4928 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0896(9) 0.0586(5) 0.4238(4) 0.083(4) Uani 1 1 d . U . . .
H35A H -0.1274 0.0185 0.4412 0.125 Uiso 1 1 calc GR . . . .
H35B H -0.0683 0.0390 0.3902 0.125 Uiso 1 1 calc GR . . . .
H35C H -0.1453 0.1010 0.4140 0.125 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 2.9777(5) . ?
U1 N1 2.066(7) . ?
U1 C1 2.734(6) . ?
U1 C2 2.778(6) . ?
U1 C3 2.745(6) . ?
U1 C4 2.801(6) . ?
U1 C5 2.720(5) . ?
U1 C15 2.740(6) . ?
U1 C16 2.773(6) . ?
U1 C17 2.733(6) . ?
U1 C18 2.718(6) . ?
U1 C19 2.690(6) . ?
Si1 C1 1.889(6) . ?
Si1 C6 1.870(7) . ?
Si1 C7 1.863(6) . ?
Si1 C8 1.868(7) . ?
Si2 C2 1.877(7) . ?
Si2 C9 1.857(7) . ?
Si2 C10 1.871(7) . ?
Si2 C11 1.873(7) . ?
Si3 C4 1.881(7) . ?
Si3 C12 1.864(7) . ?
Si3 C13 1.859(7) . ?
Si3 C14 1.848(7) . ?
Si4 C15 1.875(6) . ?
Si4 C20 1.861(7) . ?
Si4 C21 1.859(8) . ?
Si4 C22 1.874(6) . ?
Si5 C16 1.895(6) . ?
Si5 C23 1.871(7) . ?
Si5 C24 1.862(6) . ?
Si5 C25 1.876(7) . ?
Si6 C18 1.881(6) . ?
Si6 C26 1.878(6) . ?
Si6 C27 1.862(7) . ?
Si6 C28 1.871(8) . ?
N1 C29 1.313(9) . ?
C1 C2 1.439(8) . ?
C1 C5 1.419(9) . ?
C2 C3 1.414(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.432(9) . ?
C4 C5 1.415(8) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.444(8) . ?
C15 C19 1.426(8) . ?
C16 C17 1.408(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.433(8) . ?
C18 C19 1.434(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.462(11) . ?
C29 C34 1.360(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(10) . ?
C32 C33 1.364(11) . ?
C32 C35 1.515(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(10) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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 97.2(2) . . ?
N1 U1 C1 83.2(2) . . ?
N1 U1 C2 111.1(2) . . ?
N1 U1 C3 130.7(2) . . ?
N1 U1 C4 112.2(2) . . ?
N1 U1 C5 84.9(2) . . ?
N1 U1 C15 126.7(2) . . ?
N1 U1 C16 100.2(2) . . ?
N1 U1 C17 77.1(2) . . ?
N1 U1 C18 84.9(2) . . ?
N1 U1 C19 115.6(2) . . ?
C1 U1 I1 95.32(14) . . ?
C1 U1 C2 30.26(16) . . ?
C1 U1 C3 49.25(16) . . ?
C1 U1 C4 50.34(17) . . ?
C1 U1 C15 147.29(17) . . ?
C1 U1 C16 176.03(18) . . ?
C2 U1 I1 80.43(13) . . ?
C2 U1 C4 50.03(19) . . ?
C3 U1 I1 99.18(14) . . ?
C3 U1 C2 29.66(17) . . ?
C3 U1 C4 29.91(18) . . ?
C3 U1 C16 127.83(17) . . ?
C4 U1 I1 128.32(13) . . ?
C5 U1 I1 125.14(14) . . ?
C5 U1 C1 30.16(18) . . ?
C5 U1 C2 49.10(18) . . ?
C5 U1 C3 48.17(17) . . ?
C5 U1 C4 29.66(16) . . ?
C5 U1 C15 128.33(18) . . ?
C5 U1 C16 151.5(2) . . ?
C5 U1 C17 130.03(19) . . ?
C15 U1 I1 93.62(13) . . ?
C15 U1 C2 122.20(17) . . ?
C15 U1 C3 98.26(17) . . ?
C15 U1 C4 100.57(17) . . ?
C15 U1 C16 30.37(17) . . ?
C16 U1 I1 82.34(14) . . ?
C16 U1 C2 145.79(18) . . ?
C16 U1 C4 129.07(18) . . ?
C17 U1 I1 103.32(13) . . ?
C17 U1 C1 154.29(18) . . ?
C17 U1 C2 170.77(18) . . ?
C17 U1 C3 141.31(19) . . ?
C17 U1 C4 123.63(19) . . ?
C17 U1 C15 49.65(18) . . ?
C17 U1 C16 29.63(18) . . ?
C18 U1 I1 132.19(12) . . ?
C18 U1 C1 132.11(18) . . ?
C18 U1 C2 143.00(18) . . ?
C18 U1 C3 115.33(19) . . ?
C18 U1 C4 93.28(18) . . ?
C18 U1 C5 102.66(18) . . ?
C18 U1 C15 51.34(18) . . ?
C18 U1 C16 50.65(18) . . ?
C18 U1 C17 30.49(17) . . ?
C19 U1 I1 124.06(13) . . ?
C19 U1 C1 130.64(18) . . ?
C19 U1 C2 121.78(18) . . ?
C19 U1 C3 92.18(18) . . ?
C19 U1 C4 80.65(18) . . ?
C19 U1 C5 102.86(19) . . ?
C19 U1 C15 30.43(18) . . ?
C19 U1 C16 49.57(18) . . ?
C19 U1 C17 49.13(18) . . ?
C19 U1 C18 30.75(17) . . ?
C6 Si1 C1 109.0(3) . . ?
C7 Si1 C1 113.3(3) . . ?
C7 Si1 C6 109.7(3) . . ?
C7 Si1 C8 109.5(3) . . ?
C8 Si1 C1 108.1(3) . . ?
C8 Si1 C6 107.0(4) . . ?
C9 Si2 C2 118.5(3) . . ?
C9 Si2 C10 108.5(3) . . ?
C9 Si2 C11 108.3(4) . . ?
C10 Si2 C2 103.6(3) . . ?
C10 Si2 C11 107.7(3) . . ?
C11 Si2 C2 109.8(3) . . ?
C12 Si3 C4 106.9(3) . . ?
C13 Si3 C4 106.1(3) . . ?
C13 Si3 C12 109.2(4) . . ?
C14 Si3 C4 118.7(3) . . ?
C14 Si3 C12 108.2(4) . . ?
C14 Si3 C13 107.4(4) . . ?
C20 Si4 C15 108.7(3) . . ?
C20 Si4 C22 108.8(3) . . ?
C21 Si4 C15 114.3(3) . . ?
C21 Si4 C20 106.9(3) . . ?
C21 Si4 C22 109.9(3) . . ?
C22 Si4 C15 108.1(3) . . ?
C23 Si5 C16 116.9(3) . . ?
C23 Si5 C25 108.1(3) . . ?
C24 Si5 C16 109.9(3) . . ?
C24 Si5 C23 108.8(3) . . ?
C24 Si5 C25 108.4(3) . . ?
C25 Si5 C16 104.4(3) . . ?
C26 Si6 C18 113.0(3) . . ?
C27 Si6 C18 107.4(3) . . ?
C27 Si6 C26 109.3(3) . . ?
C27 Si6 C28 109.3(4) . . ?
C28 Si6 C18 109.7(3) . . ?
C28 Si6 C26 108.1(3) . . ?
C29 N1 U1 155.6(6) . . ?
Si1 C1 U1 120.2(3) . . ?
C2 C1 U1 76.5(3) . . ?
C2 C1 Si1 131.1(5) . . ?
C5 C1 U1 74.4(3) . . ?
C5 C1 Si1 122.4(4) . . ?
C5 C1 C2 106.1(5) . . ?
Si2 C2 U1 135.2(3) . . ?
C1 C2 U1 73.2(3) . . ?
C1 C2 Si2 131.6(5) . . ?
C3 C2 U1 73.9(3) . . ?
C3 C2 Si2 118.2(4) . . ?
C3 C2 C1 106.3(6) . . ?
U1 C3 H3 114.1 . . ?
C2 C3 U1 76.4(3) . . ?
C2 C3 H3 124.0 . . ?
C2 C3 C4 112.0(5) . . ?
C4 C3 U1 77.2(3) . . ?
C4 C3 H3 124.0 . . ?
Si3 C4 U1 141.6(3) . . ?
C3 C4 U1 72.9(3) . . ?
C3 C4 Si3 123.3(4) . . ?
C5 C4 U1 72.0(3) . . ?
C5 C4 Si3 126.7(5) . . ?
C5 C4 C3 103.1(6) . . ?
U1 C5 H5 114.0 . . ?
C1 C5 U1 75.5(3) . . ?
C1 C5 H5 123.8 . . ?
C4 C5 U1 78.3(3) . . ?
C4 C5 C1 112.4(5) . . ?
C4 C5 H5 123.8 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 123.3(3) . . ?
C16 C15 U1 76.1(3) . . ?
C16 C15 Si4 131.3(5) . . ?
C19 C15 U1 72.9(3) . . ?
C19 C15 Si4 122.0(4) . . ?
C19 C15 C16 105.9(5) . . ?
Si5 C16 U1 132.3(3) . . ?
C15 C16 U1 73.6(3) . . ?
C15 C16 Si5 132.2(4) . . ?
C17 C16 U1 73.6(3) . . ?
C17 C16 Si5 117.9(5) . . ?
C17 C16 C15 107.3(5) . . ?
U1 C17 H17 116.5 . . ?
C16 C17 U1 76.8(4) . . ?
C16 C17 H17 124.2 . . ?
C16 C17 C18 111.5(5) . . ?
C18 C17 U1 74.2(3) . . ?
C18 C17 H17 124.2 . . ?
Si6 C18 U1 125.0(3) . . ?
C17 C18 U1 75.3(4) . . ?
C17 C18 Si6 124.0(5) . . ?
C17 C18 C19 103.7(5) . . ?
C19 C18 U1 73.6(4) . . ?
C19 C18 Si6 131.1(5) . . ?
U1 C19 H19 115.1 . . ?
C15 C19 U1 76.7(4) . . ?
C15 C19 C18 111.5(5) . . ?
C15 C19 H19 124.2 . . ?
C18 C19 U1 75.7(3) . . ?
C18 C19 H19 124.2 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 117.7(7) . . ?
N1 C29 C34 129.0(9) . . ?
C34 C29 C30 113.3(7) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(7) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(8) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C35 121.0(8) . . ?
C33 C32 C31 117.5(8) . . ?
C33 C32 C35 121.5(8) . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(8) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 C33 123.6(8) . . ?
C29 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_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 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.798
####################################################################### 
# 
# 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 2277714'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H79 N3 Si6 U'
_chemical_formula_sum            'C51 H79 N3 Si6 U'
_chemical_formula_weight         1140.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.71148(17)
_cell_length_b                   17.09461(16)
_cell_length_c                   23.34218(17)
_cell_angle_alpha                69.8910(8)
_cell_angle_beta                 73.7899(9)
_cell_angle_gamma                85.9991(8)
_cell_volume                     5650.68(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48735
_cell_measurement_temperature    100.03(18)
_cell_measurement_theta_max      76.1270
_cell_measurement_theta_min      3.6770
_shelx_estimated_absorpt_T_max   0.448
_shelx_estimated_absorpt_T_min   0.251
_exptl_absorpt_coefficient_mu    9.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12493
_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    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.490
_diffrn_reflns_theta_min         3.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(18)
_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 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 177.00   0.50    0.05    --  104.75   0.00 150.00  282
  2  ω     39.00 177.00   0.50    0.05    --  104.75   0.00   0.00  276
  3  ω    114.00 164.00   0.50    0.05    --  104.75  45.00-180.00  100
  4  ω     27.00  95.00   0.50    0.05    --   46.95-127.00   1.00  136
  5  ω     42.00 116.00   0.50    0.05    --  104.75-125.00  60.00  148
  6  ω     41.00 119.00   0.50    0.05    --  104.75-127.00   1.00  156
  7  ω     30.00 101.00   0.50    0.05    --   46.95-143.00-168.00  142
  8  ω     69.00 130.00   0.50    0.05    --  104.75-143.00-168.00  122
  9  ω     32.00  87.00   0.50    0.05    --  104.75 -94.00-180.00  110
 10  ω     35.00 107.00   0.50    0.05    --  104.75 -77.00-150.00  144
 11  ω     32.00  72.00   0.50    0.05    --  104.75 -61.00 -60.00   80
 12  ω     37.00  71.00   0.50    0.05    --  104.75 -61.00 -30.00   68
 13  ω    -26.00  28.00   0.50    0.05    --   46.95 -19.00-120.00  108
 14  ω     37.00  69.00   0.50    0.05    --  104.75 -61.00   0.00   64
 15  ω     37.00  67.00   0.50    0.05    --  104.75 -61.00  30.00   60
 16  ω     32.00 104.00   0.50    0.05    --  104.75 -77.00 150.00  144
 17  ω    102.00 127.00   0.50    0.05    --  104.75 127.00  77.00   50
 18  ω     67.00  92.00   0.50    0.05    --   46.95 143.00-113.00   50
 19  ω     96.00 121.00   0.50    0.05    --  104.75 143.00-113.00   50
 20  ω    -87.00 -62.00   0.50    0.05    --  -46.95 143.00-113.00   50
 21  ω   -117.00 -42.00   0.50    0.05    -- -102.00 125.00-120.00  150
 22  ω   -113.00 -57.00   0.50    0.05    -- -102.00 143.00-113.00  112
 23  ω    -76.00 -41.00   0.50    0.05    --  -46.95 127.00  77.00   70
 24  ω   -108.00 -44.00   0.50    0.05    -- -102.00 127.00  77.00  128
 25  ω    -93.00 -48.00   0.50    0.05    -- -102.00  77.00 120.00   90
 26  ω    -83.00 -58.00   0.50    0.05    -- -102.00  77.00  90.00   50
 27  ω    -89.00 -64.00   0.50    0.05    -- -102.00  77.00  30.00   50
 28  ω    -68.00 -32.00   0.50    0.05    -- -102.00  61.00 -60.00   72
 29  ω    -61.00 -35.00   0.50    0.05    -- -102.00  61.00 -90.00   52
 30  ω   -103.00 -64.00   0.50    0.05    -- -102.00  77.00-120.00   78
 31  ω    -62.00 -37.00   0.50    0.05    -- -102.00  61.00-150.00   50
 32  ω    -68.00 -40.00   0.50    0.05    -- -102.00  61.00-120.00   56
 33  ω    -23.00  29.00   0.50    0.05    --  -46.95  19.00  90.00  104
 34  ω   -119.00 -24.00   0.50    0.05    --  -46.95 -77.00 -30.00  190
 35  ω   -118.00 -70.00   0.50    0.05    --  -46.95-127.00   1.00   96
 36  ω   -138.00 -89.00   0.50    0.05    -- -102.00 -30.00  60.00   98
 37  ω   -109.00 -71.00   0.50    0.05    --  -46.95-125.00  90.00   76
 38  ω   -168.00 -93.00   0.50    0.05    -- -102.00 -30.00-150.00  150
 39  ω   -104.00 -79.00   0.50    0.05    --  -46.95-125.00 -90.00   50
 40  ω   -113.00 -75.00   0.50    0.05    --  -46.95-125.00-120.00   76
 41  ω   -113.00 -88.00   0.50    0.05    --  -46.95-143.00-168.00   50
 42  ω   -141.00-116.00   0.50    0.05    -- -102.00-143.00-168.00   50
 43  ω   -147.00-122.00   0.50    0.05    -- -102.00-127.00   1.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344709000
_diffrn_orient_matrix_UB_12      0.0542009000
_diffrn_orient_matrix_UB_13      -0.0563822000
_diffrn_orient_matrix_UB_21      0.0810680000
_diffrn_orient_matrix_UB_22      -0.0220122000
_diffrn_orient_matrix_UB_23      -0.0462303000
_diffrn_orient_matrix_UB_31      -0.0517259000
_diffrn_orient_matrix_UB_32      -0.0761299000
_diffrn_orient_matrix_UB_33      0.0044162000
_diffrn_oxdiff_digest_frames     
;
01cbedc7463cf4b17eb3396207bf4f1f6e04288f18d
;
_diffrn_oxdiff_digest_hkl        
;
0127673c50453cdbe3ba5a5be09efdf465c65d
;
_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                20863
_reflns_number_total             22813
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.326
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         22813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.037
_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)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H102,H2,H5A} of C102, All C(H,H) groups
 At 1.5 times of:
  {H14A,H14B,H14C} of C14, {H27A,H27B,H27C} of C27, {H60A,H60B,H60C} of C60,
  {H7A,H7B,H7C} of C7, {H59A,H59B,H59C} of C59, {H20A,H20B,H20C} of C20, {H22A,
  H22B,H22C} of C22, {H77A,H77B,H77C} of C77, {H10A,H10B,H10C} of C10, {H8A,H8B,
  H8C} of C8, {H79A,H79B,H79C} of C79, {H71A,H71B,H71C} of C71, {H35A,H35B,
  H35C} of C35, {H6A,H6B,H6C} of C6, {H78A,H78B,H78C} of C78, {H57A,H57B,H57C}
  of C57, {H63A,H63B,H63C} of C63, {H74A,H74B,H74C} of C74, {H65A,H65B,H65C} of
  C65, {H73A,H73B,H73C} of C73, {H64A,H64B,H64C} of C64, {H23A,H23B,H23C} of
  C23, {H26A,H26B,H26C} of C26, {H28A,H28B,H28C} of C28, {H21A,H21B,H21C} of
  C21, {H12A,H12B,H12C} of C12, {H72A,H72B,H72C} of C72, {H11A,H11B,H11C} of
  C11, {H76A,H76B,H76C} of C76, {H61A,H61B,H61C} of C61, {H24A,H24B,H24C} of
  C24, {H25A,H25B,H25C} of C25, {H86A,H86B,H86C} of C86, {H9A,H9B,H9C} of C9,
  {H62A,H62B,H62C} of C62, {H13A,H13B,H13C} of C13, {H58A,H58B,H58C} of C58,
  {H75A,H75B,H75C} of C75
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C88(H88A,H88B)
2.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C54(H54), C56(H56), C68(H68), C70(H70),
 C81(H81), C82(H82), C84(H84), C85(H85), C90(H90), C91(H91), C92(H92), C93(H93),
  C94(H94), C96(H96), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.01667(2) 0.37771(2) 0.26544(2) 0.01696(5) Uani 1 1 d . . . . .
Si1 Si 0.24548(7) 0.29249(7) 0.33312(5) 0.0239(2) Uani 1 1 d . . . . .
Si2 Si 0.04180(7) 0.34311(7) 0.45557(5) 0.0226(2) Uani 1 1 d . . . . .
Si3 Si -0.06671(7) 0.12469(7) 0.35137(5) 0.0256(2) Uani 1 1 d . . . . .
Si4 Si 0.05236(7) 0.61880(7) 0.27405(5) 0.0207(2) Uani 1 1 d . . . . .
Si5 Si -0.00074(7) 0.60401(7) 0.12293(5) 0.0228(2) Uani 1 1 d . . . . .
Si6 Si -0.25803(7) 0.40676(7) 0.34217(5) 0.0237(2) Uani 1 1 d . . . . .
N1 N 0.1213(2) 0.3451(2) 0.17870(16) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.1583(2) 0.4423(2) 0.21096(16) 0.0224(7) Uani 1 1 d . . . . .
N3 N -0.0715(2) 0.3156(2) 0.22723(16) 0.0251(7) Uani 1 1 d . . . . .
C1 C 0.1222(3) 0.2851(2) 0.34500(19) 0.0224(8) Uani 1 1 d . . . . .
C2 C 0.0475(3) 0.3092(2) 0.38629(18) 0.0224(8) Uani 1 1 d . . . . .
C3 C -0.0290(3) 0.2674(2) 0.38669(19) 0.0225(8) Uani 1 1 d . . . . .
H3 H -0.0868 0.2731 0.4091 0.027 Uiso 1 1 calc R . . . .
C4 C -0.0043(3) 0.2160(3) 0.34799(18) 0.0221(8) Uani 1 1 d . . . . .
C5 C 0.0896(3) 0.2288(3) 0.32199(19) 0.0223(8) Uani 1 1 d . . . . .
H5 H 0.1246 0.2040 0.2940 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3007(3) 0.2413(3) 0.2739(2) 0.0306(9) Uani 1 1 d . . . . .
H6A H 0.2803 0.1842 0.2896 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.3638 0.2435 0.2671 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.2865 0.2699 0.2346 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.2698(3) 0.2303(3) 0.4100(2) 0.0318(9) Uani 1 1 d . . . . .
H7A H 0.2551 0.2619 0.4382 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.3316 0.2179 0.4023 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.2350 0.1793 0.4288 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.3000(3) 0.3977(3) 0.3066(2) 0.0318(9) Uani 1 1 d . . . . .
H8A H 0.3000 0.4275 0.2634 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.3599 0.3913 0.3097 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.2679 0.4282 0.3332 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.0538(3) 0.2460(3) 0.5212(2) 0.0319(9) Uani 1 1 d . . . . .
H9A H 0.0048 0.2082 0.5321 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.0543 0.2599 0.5576 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.1083 0.2202 0.5075 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.1302(3) 0.4210(3) 0.4413(2) 0.0289(9) Uani 1 1 d . . . . .
H10A H 0.1867 0.3950 0.4371 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.1177 0.4410 0.4764 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.1314 0.4668 0.4031 0.043 Uiso 1 1 calc GR . . . .
C11 C -0.0693(3) 0.3835(3) 0.48555(19) 0.0268(9) Uani 1 1 d . . . . .
H11A H -0.0764 0.4371 0.4560 0.040 Uiso 1 1 calc GR . . . .
H11B H -0.0737 0.3887 0.5259 0.040 Uiso 1 1 calc GR . . . .
H11C H -0.1149 0.3455 0.4901 0.040 Uiso 1 1 calc GR . . . .
C12 C -0.0230(4) 0.0986(3) 0.2776(2) 0.0389(11) Uani 1 1 d . . . . .
H12A H -0.0240 0.1471 0.2415 0.058 Uiso 1 1 calc GR . . . .
H12B H -0.0593 0.0549 0.2787 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.0368 0.0804 0.2745 0.058 Uiso 1 1 calc GR . . . .
C13 C -0.1888(3) 0.1406(3) 0.3675(3) 0.0463(13) Uani 1 1 d . . . . .
H13A H -0.2099 0.1534 0.4060 0.069 Uiso 1 1 calc GR . . . .
H13B H -0.2183 0.0907 0.3720 0.069 Uiso 1 1 calc GR . . . .
H13C H -0.2008 0.1859 0.3329 0.069 Uiso 1 1 calc GR . . . .
C14 C -0.0458(4) 0.0356(3) 0.4194(2) 0.0422(11) Uani 1 1 d . . . . .
H14A H 0.0165 0.0251 0.4111 0.063 Uiso 1 1 calc GR . . . .
H14B H -0.0777 -0.0133 0.4244 0.063 Uiso 1 1 calc GR . . . .
H14C H -0.0654 0.0493 0.4575 0.063 Uiso 1 1 calc GR . . . .
C15 C -0.0198(2) 0.5420(2) 0.26478(18) 0.0197(7) Uani 1 1 d . . . . .
C16 C -0.0387(3) 0.5388(2) 0.20857(19) 0.0202(8) Uani 1 1 d . . . . .
C17 C -0.1146(2) 0.4848(2) 0.23007(18) 0.0207(8) Uani 1 1 d . . . . .
H17 H -0.1411 0.4717 0.2034 0.025 Uiso 1 1 calc R . . . .
C18 C -0.1449(3) 0.4535(2) 0.29729(19) 0.0227(8) Uani 1 1 d . . . . .
C19 C -0.0852(2) 0.4907(2) 0.31752(18) 0.0210(8) Uani 1 1 d . . . . .
H19 H -0.0887 0.4824 0.3596 0.025 Uiso 1 1 calc R . . . .
C20 C 0.1743(3) 0.6013(3) 0.2544(2) 0.0303(9) Uani 1 1 d . . . . .
H20A H 0.1855 0.5463 0.2800 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.2042 0.6417 0.2626 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.1960 0.6068 0.2104 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.0132(3) 0.6145(3) 0.35856(19) 0.0294(9) Uani 1 1 d . . . . .
H21A H -0.0474 0.6310 0.3676 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.0494 0.6516 0.3654 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.0175 0.5587 0.3861 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.0381(3) 0.7287(3) 0.2252(2) 0.0281(9) Uani 1 1 d . . . . .
H22A H 0.0579 0.7347 0.1811 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.0724 0.7657 0.2337 0.042 Uiso 1 1 calc GR . . . .
H22C H -0.0234 0.7421 0.2358 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.1192(3) 0.6315(3) 0.0949(2) 0.0347(10) Uani 1 1 d . . . . .
H23A H 0.1340 0.6578 0.1213 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.1333 0.6691 0.0519 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.1526 0.5818 0.0969 0.052 Uiso 1 1 calc GR . . . .
C24 C -0.0252(4) 0.5464(3) 0.0741(2) 0.0388(11) Uani 1 1 d . . . . .
H24A H -0.0023 0.4913 0.0862 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.0023 0.5755 0.0301 0.058 Uiso 1 1 calc GR . . . .
H24C H -0.0882 0.5426 0.0810 0.058 Uiso 1 1 calc GR . . . .
C25 C -0.0668(3) 0.7018(3) 0.1117(2) 0.0314(9) Uani 1 1 d . . . . .
H25A H -0.1269 0.6887 0.1153 0.047 Uiso 1 1 calc GR . . . .
H25B H -0.0411 0.7415 0.0705 0.047 Uiso 1 1 calc GR . . . .
H25C H -0.0659 0.7250 0.1436 0.047 Uiso 1 1 calc GR . . . .
C26 C -0.3354(3) 0.4934(3) 0.3465(3) 0.0413(12) Uani 1 1 d . . . . .
H26A H -0.3221 0.5201 0.3732 0.062 Uiso 1 1 calc GR . . . .
H26B H -0.3953 0.4716 0.3638 0.062 Uiso 1 1 calc GR . . . .
H26C H -0.3287 0.5333 0.3048 0.062 Uiso 1 1 calc GR . . . .
C27 C -0.2984(3) 0.3507(3) 0.2983(2) 0.0376(10) Uani 1 1 d . . . . .
H27A H -0.3113 0.3904 0.2613 0.056 Uiso 1 1 calc GR . . . .
H27B H -0.3512 0.3185 0.3253 0.056 Uiso 1 1 calc GR . . . .
H27C H -0.2534 0.3143 0.2856 0.056 Uiso 1 1 calc GR . . . .
C28 C -0.2642(3) 0.3397(3) 0.4252(2) 0.0382(11) Uani 1 1 d . . . . .
H28A H -0.2370 0.2876 0.4254 0.057 Uiso 1 1 calc GR . . . .
H28B H -0.3252 0.3296 0.4495 0.057 Uiso 1 1 calc GR . . . .
H28C H -0.2337 0.3673 0.4436 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.1345(3) 0.2944(3) 0.13927(19) 0.0226(8) Uani 1 1 d . . . . .
C30 C 0.1846(3) 0.2234(3) 0.1504(2) 0.0299(9) Uani 1 1 d . . . . .
H30 H 0.2099 0.2078 0.1842 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1973(3) 0.1757(3) 0.1114(2) 0.0308(9) Uani 1 1 d . . . . .
H31 H 0.2307 0.1281 0.1199 0.037 Uiso 1 1 calc R . . . .
C32 C 0.1619(3) 0.1968(3) 0.06007(18) 0.0237(8) Uani 1 1 d . . . . .
C33 C 0.1100(3) 0.2670(3) 0.0508(2) 0.0347(10) Uani 1 1 d . . . . .
H33 H 0.0834 0.2819 0.0178 0.042 Uiso 1 1 calc R . . . .
C34 C 0.0968(3) 0.3153(3) 0.0894(2) 0.0314(10) Uani 1 1 d . . . . .
H34 H 0.0622 0.3622 0.0817 0.038 Uiso 1 1 calc R . . . .
C35 C 0.1798(3) 0.1474(3) 0.0151(2) 0.0292(9) Uani 1 1 d . . . . .
H35A H 0.2090 0.1830 -0.0269 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.1247 0.1264 0.0152 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.2170 0.1017 0.0287 0.044 Uiso 1 1 calc GR . . . .
C36 C 0.1800(3) 0.4045(3) 0.16771(18) 0.0221(8) Uani 1 1 d . . . . .
C37 C 0.2598(3) 0.4291(3) 0.1098(2) 0.0322(10) Uani 1 1 d . . . . .
H37A H 0.2763 0.3813 0.0960 0.039 Uiso 1 1 calc R . . . .
H37B H 0.2429 0.4726 0.0757 0.039 Uiso 1 1 calc R . . . .
C38 C 0.3396(3) 0.4596(3) 0.1206(2) 0.0272(9) Uani 1 1 d . . . . .
C39 C 0.4069(3) 0.4048(3) 0.1352(2) 0.0383(11) Uani 1 1 d . . . . .
H39 H 0.4033 0.3503 0.1361 0.046 Uiso 1 1 calc R . . . .
C40 C 0.4796(3) 0.4307(3) 0.1484(3) 0.0423(12) Uani 1 1 d . . . . .
H40 H 0.5237 0.3935 0.1582 0.051 Uiso 1 1 calc R . . . .
C41 C 0.4858(3) 0.5107(3) 0.1470(2) 0.0394(11) Uani 1 1 d . . . . .
H41 H 0.5330 0.5274 0.1573 0.047 Uiso 1 1 calc R . . . .
C42 C 0.4220(3) 0.5667(3) 0.1303(3) 0.0390(11) Uani 1 1 d . . . . .
H42 H 0.4276 0.6217 0.1276 0.047 Uiso 1 1 calc R . . . .
C43 C 0.3493(3) 0.5415(3) 0.1172(2) 0.0305(9) Uani 1 1 d . . . . .
H43 H 0.3067 0.5798 0.1061 0.037 Uiso 1 1 calc R . . . .
C44 C -0.0993(3) 0.2899(3) 0.1953(2) 0.0308(9) Uani 1 1 d . . . . .
C45 C -0.1317(3) 0.2591(3) 0.1590(2) 0.0320(10) Uani 1 1 d . . . . .
H45 H -0.1145 0.2064 0.1579 0.038 Uiso 1 1 calc R . . . .
C46 C -0.1917(3) 0.3030(3) 0.1218(2) 0.0265(8) Uani 1 1 d . . . . .
C47 C -0.2210(3) 0.3832(3) 0.1191(2) 0.0341(10) Uani 1 1 d . . . . .
H47 H -0.2003 0.4108 0.1409 0.041 Uiso 1 1 calc R . . . .
C48 C -0.2798(3) 0.4215(3) 0.0849(2) 0.0412(11) Uani 1 1 d . . . . .
H48 H -0.2979 0.4748 0.0840 0.049 Uiso 1 1 calc R . . . .
C49 C -0.3131(3) 0.3831(3) 0.0515(2) 0.0388(11) Uani 1 1 d . . . . .
H49 H -0.3533 0.4095 0.0288 0.047 Uiso 1 1 calc R . . . .
C50 C -0.2844(3) 0.3049(3) 0.0532(2) 0.0342(10) Uani 1 1 d . . . . .
H50 H -0.3053 0.2779 0.0312 0.041 Uiso 1 1 calc R . . . .
C51 C -0.2246(3) 0.2654(3) 0.0872(2) 0.0307(9) Uani 1 1 d . . . . .
H51 H -0.2058 0.2126 0.0871 0.037 Uiso 1 1 calc R . . . .
U2 U 0.51380(2) 0.86499(2) 0.28192(2) 0.01685(5) Uani 1 1 d . . . . .
Si7 Si 0.58974(7) 1.10700(7) 0.27201(5) 0.0240(2) Uani 1 1 d . . . . .
Si8 Si 0.50712(7) 1.07982(7) 0.13203(5) 0.0224(2) Uani 1 1 d . . . . .
Si9 Si 0.25150(7) 0.93772(7) 0.36787(6) 0.0284(2) Uani 1 1 d . . . . .
Si10 Si 0.72374(7) 0.74883(7) 0.36145(5) 0.0262(2) Uani 1 1 d . . . . .
Si11 Si 0.52156(7) 0.82199(7) 0.47430(5) 0.0229(2) Uani 1 1 d . . . . .
Si12 Si 0.40007(7) 0.62395(7) 0.35732(5) 0.0262(2) Uani 1 1 d . . . . .
N4 N 0.6127(2) 0.8268(2) 0.19618(16) 0.0223(7) Uani 1 1 d . . . . .
N5 N 0.6650(2) 0.9099(2) 0.23399(16) 0.0210(7) Uani 1 1 d . . . . .
N6 N 0.4171(2) 0.8183(2) 0.24082(16) 0.0249(7) Uani 1 1 d . . . . .
C52 C 0.5060(3) 1.0333(2) 0.27113(19) 0.0226(8) Uani 1 1 d . . . . .
C53 C 0.4738(3) 1.0278(2) 0.22031(19) 0.0214(8) Uani 1 1 d . . . . .
C54 C 0.3909(3) 0.9842(2) 0.2493(2) 0.0231(8) Uani 1 1 d . . . . .
H54 H 0.3555 0.9725 0.2271 0.028 Uiso 1 1 calc R . . . .
C55 C 0.3687(3) 0.9606(2) 0.31649(19) 0.0257(8) Uani 1 1 d . . . . .
C56 C 0.4410(3) 0.9921(2) 0.32878(19) 0.0252(8) Uani 1 1 d . . . . .
H56 H 0.4452 0.9865 0.3690 0.030 Uiso 1 1 calc R . . . .
C57 C 0.5788(3) 1.2146(3) 0.2182(2) 0.0291(9) Uani 1 1 d . . . . .
H57A H 0.6016 1.2170 0.1749 0.044 Uiso 1 1 calc GR . . . .
H57B H 0.6118 1.2533 0.2259 0.044 Uiso 1 1 calc GR . . . .
H57C H 0.5175 1.2288 0.2260 0.044 Uiso 1 1 calc GR . . . .
C58 C 0.5598(3) 1.1131(3) 0.3538(2) 0.0382(11) Uani 1 1 d . . . . .
H58A H 0.5003 1.1320 0.3639 0.057 Uiso 1 1 calc GR . . . .
H58B H 0.5999 1.1514 0.3556 0.057 Uiso 1 1 calc GR . . . .
H58C H 0.5638 1.0589 0.3838 0.057 Uiso 1 1 calc GR . . . .
C59 C 0.7097(3) 1.0811(3) 0.2509(3) 0.0350(10) Uani 1 1 d . . . . .
H59A H 0.7188 1.0281 0.2804 0.052 Uiso 1 1 calc GR . . . .
H59B H 0.7449 1.1233 0.2529 0.052 Uiso 1 1 calc GR . . . .
H59C H 0.7268 1.0786 0.2088 0.052 Uiso 1 1 calc GR . . . .
C60 C 0.4668(3) 1.1890(3) 0.1114(2) 0.0325(9) Uani 1 1 d . . . . .
H60A H 0.4037 1.1881 0.1289 0.049 Uiso 1 1 calc GR . . . .
H60B H 0.4812 1.2147 0.0662 0.049 Uiso 1 1 calc GR . . . .
H60C H 0.4949 1.2203 0.1286 0.049 Uiso 1 1 calc GR . . . .
C61 C 0.6292(3) 1.0801(3) 0.0967(2) 0.0340(10) Uani 1 1 d . . . . .
H61A H 0.6592 1.1051 0.1169 0.051 Uiso 1 1 calc GR . . . .
H61B H 0.6433 1.1113 0.0521 0.051 Uiso 1 1 calc GR . . . .
H61C H 0.6479 1.0238 0.1027 0.051 Uiso 1 1 calc GR . . . .
C62 C 0.4494(3) 1.0243(3) 0.0962(2) 0.0299(9) Uani 1 1 d . . . . .
H62A H 0.4528 0.9652 0.1159 0.045 Uiso 1 1 calc GR . . . .
H62B H 0.4776 1.0397 0.0515 0.045 Uiso 1 1 calc GR . . . .
H62C H 0.3884 1.0396 0.1028 0.045 Uiso 1 1 calc GR . . . .
C63 C 0.1802(3) 0.9528(6) 0.3141(3) 0.082(3) Uani 1 1 d . . . . .
H63A H 0.1934 1.0065 0.2815 0.123 Uiso 1 1 calc GR . . . .
H63B H 0.1190 0.9497 0.3377 0.123 Uiso 1 1 calc GR . . . .
H63C H 0.1911 0.9102 0.2950 0.123 Uiso 1 1 calc GR . . . .
C64 C 0.2289(4) 1.0155(4) 0.4101(3) 0.0581(16) Uani 1 1 d . . . . .
H64A H 0.2676 1.0066 0.4370 0.087 Uiso 1 1 calc GR . . . .
H64B H 0.1683 1.0090 0.4354 0.087 Uiso 1 1 calc GR . . . .
H64C H 0.2390 1.0708 0.3796 0.087 Uiso 1 1 calc GR . . . .
C65 C 0.2216(3) 0.8346(3) 0.4307(3) 0.0459(13) Uani 1 1 d . . . . .
H65A H 0.2358 0.7915 0.4122 0.069 Uiso 1 1 calc GR . . . .
H65B H 0.1592 0.8317 0.4513 0.069 Uiso 1 1 calc GR . . . .
H65C H 0.2543 0.8270 0.4613 0.069 Uiso 1 1 calc GR . . . .
C66 C 0.6017(3) 0.7562(2) 0.36694(19) 0.0216(8) Uani 1 1 d . . . . .
C67 C 0.5286(3) 0.7868(2) 0.40537(17) 0.0203(7) Uani 1 1 d . . . . .
C68 C 0.4492(3) 0.7542(2) 0.40120(18) 0.0209(8) Uani 1 1 d . . . . .
H68 H 0.3918 0.7649 0.4212 0.025 Uiso 1 1 calc R . . . .
C69 C 0.4708(2) 0.7036(2) 0.36242(18) 0.0205(7) Uani 1 1 d . . . . .
C70 C 0.5656(3) 0.7063(2) 0.3406(2) 0.0226(8) Uani 1 1 d . . . . .
H70 H 0.5988 0.6796 0.3134 0.027 Uiso 1 1 calc R . . . .
C71 C 0.7868(3) 0.8450(3) 0.3495(2) 0.0387(11) Uani 1 1 d . . . . .
H71A H 0.7706 0.8914 0.3176 0.058 Uiso 1 1 calc GR . . . .
H71B H 0.8493 0.8365 0.3363 0.058 Uiso 1 1 calc GR . . . .
H71C H 0.7729 0.8563 0.3886 0.058 Uiso 1 1 calc GR . . . .
C72 C 0.7356(3) 0.6685(3) 0.4370(2) 0.0419(12) Uani 1 1 d . . . . .
H72A H 0.7143 0.6901 0.4712 0.063 Uiso 1 1 calc GR . . . .
H72B H 0.7969 0.6551 0.4328 0.063 Uiso 1 1 calc GR . . . .
H72C H 0.7016 0.6191 0.4458 0.063 Uiso 1 1 calc GR . . . .
C73 C 0.7780(3) 0.7076(3) 0.2962(2) 0.0311(9) Uani 1 1 d . . . . .
H73A H 0.7528 0.6535 0.3056 0.047 Uiso 1 1 calc GR . . . .
H73B H 0.8404 0.7033 0.2923 0.047 Uiso 1 1 calc GR . . . .
H73C H 0.7686 0.7447 0.2571 0.047 Uiso 1 1 calc GR . . . .
C74 C 0.4133(3) 0.8722(3) 0.4956(2) 0.0336(10) Uani 1 1 d . . . . .
H74A H 0.3657 0.8357 0.5013 0.050 Uiso 1 1 calc R . . . .
H74B H 0.4073 0.8829 0.5343 0.050 Uiso 1 1 calc R . . . .
H74C H 0.4115 0.9238 0.4623 0.050 Uiso 1 1 calc R . . . .
C75 C 0.6137(3) 0.8937(3) 0.4635(2) 0.0369(11) Uani 1 1 d . . . . .
H75A H 0.6658 0.8623 0.4685 0.055 Uiso 1 1 calc GR . . . .
H75B H 0.5965 0.9209 0.4947 0.055 Uiso 1 1 calc GR . . . .
H75C H 0.6260 0.9349 0.4218 0.055 Uiso 1 1 calc GR . . . .
C76 C 0.5233(3) 0.7251(3) 0.5430(2) 0.0321(9) Uani 1 1 d . . . . .
H76A H 0.4766 0.6873 0.5492 0.048 Uiso 1 1 calc GR . . . .
H76B H 0.5149 0.7393 0.5806 0.048 Uiso 1 1 calc GR . . . .
H76C H 0.5794 0.6991 0.5345 0.048 Uiso 1 1 calc GR . . . .
C77 C 0.2826(3) 0.6559(3) 0.3636(2) 0.0366(11) Uani 1 1 d . . . . .
H77A H 0.2565 0.6618 0.4042 0.055 Uiso 1 1 calc GR . . . .
H77B H 0.2498 0.6142 0.3589 0.055 Uiso 1 1 calc GR . . . .
H77C H 0.2811 0.7081 0.3307 0.055 Uiso 1 1 calc GR . . . .
C78 C 0.3986(4) 0.5287(3) 0.4278(2) 0.0436(12) Uani 1 1 d . . . . .
H78A H 0.4578 0.5179 0.4319 0.065 Uiso 1 1 calc GR . . . .
H78B H 0.3757 0.4819 0.4224 0.065 Uiso 1 1 calc GR . . . .
H78C H 0.3616 0.5374 0.4653 0.065 Uiso 1 1 calc GR . . . .
C79 C 0.4496(3) 0.5981(3) 0.2841(2) 0.0327(10) Uani 1 1 d . . . . .
H79A H 0.4562 0.6478 0.2477 0.049 Uiso 1 1 calc GR . . . .
H79B H 0.4115 0.5585 0.2816 0.049 Uiso 1 1 calc GR . . . .
H79C H 0.5066 0.5744 0.2852 0.049 Uiso 1 1 calc GR . . . .
C80 C 0.6197(3) 0.7821(3) 0.15304(19) 0.0224(8) Uani 1 1 d . . . . .
C81 C 0.5821(3) 0.8128(3) 0.1031(2) 0.0309(9) Uani 1 1 d . . . . .
H81 H 0.5510 0.8619 0.0980 0.037 Uiso 1 1 calc R . . . .
C82 C 0.5902(3) 0.7710(3) 0.0605(2) 0.0300(9) Uani 1 1 d . . . . .
H82 H 0.5644 0.7928 0.0271 0.036 Uiso 1 1 calc R . . . .
C83 C 0.6360(3) 0.6971(3) 0.06644(19) 0.0257(8) Uani 1 1 d . . . . .
C84 C 0.6720(3) 0.6662(3) 0.1177(2) 0.0281(9) Uani 1 1 d . . . . .
H84 H 0.7021 0.6166 0.1233 0.034 Uiso 1 1 calc R . . . .
C85 C 0.6641(3) 0.7072(3) 0.16071(19) 0.0247(8) Uani 1 1 d . . . . .
H85 H 0.6885 0.6848 0.1947 0.030 Uiso 1 1 calc R . . . .
C86 C 0.6485(3) 0.6544(3) 0.0179(2) 0.0318(10) Uani 1 1 d . . . . .
H86A H 0.6026 0.6124 0.0319 0.048 Uiso 1 1 calc GR . . . .
H86B H 0.7053 0.6289 0.0129 0.048 Uiso 1 1 calc GR . . . .
H86C H 0.6455 0.6947 -0.0220 0.048 Uiso 1 1 calc GR . . . .
C87 C 0.6807(2) 0.8742(2) 0.19005(17) 0.0194(7) Uani 1 1 d . . . . .
C88 C 0.7656(3) 0.8864(2) 0.13652(19) 0.0230(8) Uani 1 1 d . . . . .
H88A H 0.7915 0.8324 0.1397 0.028 Uiso 1 1 calc R . . . .
H88B H 0.7502 0.9076 0.0965 0.028 Uiso 1 1 calc R . . . .
C89 C 0.8346(3) 0.9443(2) 0.13489(19) 0.0219(8) Uani 1 1 d . . . . .
C90 C 0.8819(3) 0.9206(3) 0.18059(19) 0.0264(8) Uani 1 1 d . . . . .
H90 H 0.8709 0.8683 0.2118 0.032 Uiso 1 1 calc R . . . .
C91 C 0.9451(3) 0.9739(3) 0.1800(2) 0.0315(9) Uani 1 1 d . . . . .
H91 H 0.9747 0.9578 0.2115 0.038 Uiso 1 1 calc R . . . .
C92 C 0.9640(3) 1.0508(3) 0.1327(2) 0.0317(10) Uani 1 1 d . . . . .
H92 H 1.0062 1.0867 0.1323 0.038 Uiso 1 1 calc R . . . .
C93 C 0.9201(3) 1.0741(3) 0.0859(2) 0.0364(11) Uani 1 1 d . . . . .
H93 H 0.9341 1.1252 0.0534 0.044 Uiso 1 1 calc R . . . .
C94 C 0.8549(3) 1.0217(3) 0.0870(2) 0.0300(9) Uani 1 1 d . . . . .
H94 H 0.8250 1.0385 0.0558 0.036 Uiso 1 1 calc R . . . .
C95 C 0.3853(3) 0.8006(3) 0.2063(2) 0.0313(10) Uani 1 1 d . . . . .
C96 C 0.3516(3) 0.7795(3) 0.1670(2) 0.0351(10) Uani 1 1 d . . . . .
H96 H 0.3736 0.7328 0.1566 0.042 Uiso 1 1 calc R . . . .
C97 C 0.2829(3) 0.8243(3) 0.1394(2) 0.0258(8) Uani 1 1 d . . . . .
C98 C 0.2393(3) 0.8908(3) 0.1561(2) 0.0284(9) Uani 1 1 d . . . . .
H98 H 0.2549 0.9073 0.1859 0.034 Uiso 1 1 calc R . . . .
C99 C 0.1740(3) 0.9323(3) 0.1295(2) 0.0325(9) Uani 1 1 d . . . . .
H99 H 0.1460 0.9760 0.1417 0.039 Uiso 1 1 calc R . . . .
C100 C 0.1495(3) 0.9093(3) 0.0845(2) 0.0339(10) Uani 1 1 d . . . . .
H100 H 0.1053 0.9374 0.0666 0.041 Uiso 1 1 calc R . . . .
C101 C 0.1913(3) 0.8445(3) 0.0669(2) 0.0325(10) Uani 1 1 d . . . . .
H101 H 0.1752 0.8286 0.0369 0.039 Uiso 1 1 calc R . . . .
C102 C 0.2572(3) 0.8027(3) 0.0934(2) 0.0292(9) Uani 1 1 d . . . . .
H102 H 0.2851 0.7593 0.0806 0.035 Uiso 1 1 calc R . . . .
H2 H 0.190(3) 0.481(3) 0.205(2) 0.035 Uiso 1 1 d R . . . .
H5A H 0.700(3) 0.944(3) 0.228(3) 0.035 Uiso 1 1 d 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 2.429(3) . ?
U1 N2 2.364(3) . ?
U1 N3 2.321(3) . ?
U1 C2 2.824(4) . ?
U1 C3 2.732(4) . ?
U1 C4 2.752(4) . ?
U1 C5 2.768(4) . ?
U1 C15 2.823(4) . ?
U1 C16 2.810(4) . ?
U1 C17 2.770(4) . ?
U1 C18 2.798(4) . ?
U1 C19 2.805(4) . ?
Si1 C1 1.886(4) . ?
Si1 C6 1.866(4) . ?
Si1 C7 1.873(4) . ?
Si1 C8 1.872(4) . ?
Si2 C2 1.875(4) . ?
Si2 C9 1.872(5) . ?
Si2 C10 1.872(4) . ?
Si2 C11 1.870(4) . ?
Si3 C4 1.867(4) . ?
Si3 C12 1.860(5) . ?
Si3 C13 1.867(5) . ?
Si3 C14 1.873(5) . ?
Si4 C15 1.896(4) . ?
Si4 C20 1.870(4) . ?
Si4 C21 1.872(4) . ?
Si4 C22 1.868(4) . ?
Si5 C16 1.868(4) . ?
Si5 C23 1.850(4) . ?
Si5 C24 1.868(5) . ?
Si5 C25 1.883(4) . ?
Si6 C18 1.864(4) . ?
Si6 C26 1.862(5) . ?
Si6 C27 1.870(5) . ?
Si6 C28 1.861(5) . ?
N1 C29 1.435(5) . ?
N1 C36 1.328(5) . ?
N2 C36 1.334(5) . ?
N2 H2 0.80(5) . ?
N3 C44 1.173(6) . ?
C1 C2 1.432(6) . ?
C1 C5 1.433(6) . ?
C2 C3 1.437(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.430(6) . ?
C4 C5 1.431(5) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.444(5) . ?
C15 C19 1.420(5) . ?
C16 C17 1.422(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.420(5) . ?
C18 C19 1.431(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.388(6) . ?
C29 C34 1.379(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(6) . ?
C32 C33 1.391(6) . ?
C32 C35 1.517(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.522(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.505(6) . ?
C38 C39 1.399(7) . ?
C38 C43 1.390(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.367(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.356(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.454(6) . ?
C46 C47 1.401(6) . ?
C46 C51 1.402(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.371(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(6) . ?
C51 H51 0.9300 . ?
U2 N4 2.422(3) . ?
U2 N5 2.380(3) . ?
U2 N6 2.319(3) . ?
U2 C52 2.798(4) . ?
U2 C53 2.778(4) . ?
U2 C54 2.769(4) . ?
U2 C55 2.808(4) . ?
U2 C56 2.796(4) . ?
U2 C67 2.797(4) . ?
U2 C68 2.727(4) . ?
U2 C69 2.754(4) . ?
U2 C70 2.767(4) . ?
Si7 C52 1.893(4) . ?
Si7 C57 1.865(4) . ?
Si7 C58 1.872(5) . ?
Si7 C59 1.872(4) . ?
Si8 C53 1.875(4) . ?
Si8 C60 1.872(4) . ?
Si8 C61 1.864(4) . ?
Si8 C62 1.874(4) . ?
Si9 C55 1.878(4) . ?
Si9 C63 1.850(6) . ?
Si9 C64 1.873(5) . ?
Si9 C65 1.853(5) . ?
Si10 C66 1.883(4) . ?
Si10 C71 1.877(5) . ?
Si10 C72 1.875(5) . ?
Si10 C73 1.863(5) . ?
Si11 C67 1.876(4) . ?
Si11 C74 1.869(5) . ?
Si11 C75 1.869(5) . ?
Si11 C76 1.873(5) . ?
Si12 C69 1.871(4) . ?
Si12 C77 1.868(5) . ?
Si12 C78 1.871(5) . ?
Si12 C79 1.858(5) . ?
N4 C80 1.436(5) . ?
N4 C87 1.333(5) . ?
N5 C87 1.324(5) . ?
N5 H5A 0.77(5) . ?
N6 C95 1.185(6) . ?
C52 C53 1.446(6) . ?
C52 C56 1.425(6) . ?
C53 C54 1.416(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.423(6) . ?
C55 C56 1.428(6) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.437(6) . ?
C66 C70 1.432(6) . ?
C67 C68 1.441(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.417(5) . ?
C69 C70 1.432(5) . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.380(6) . ?
C80 C85 1.395(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.386(6) . ?
C82 H82 0.9300 . ?
C82 C83 1.393(6) . ?
C83 C84 1.389(6) . ?
C83 C86 1.510(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.385(6) . ?
C85 H85 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.520(5) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.503(5) . ?
C89 C90 1.400(6) . ?
C89 C94 1.394(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.388(6) . ?
C91 H91 0.9300 . ?
C91 C92 1.382(6) . ?
C92 H92 0.9300 . ?
C92 C93 1.383(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.396(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.333(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.448(6) . ?
C97 C98 1.401(6) . ?
C97 C102 1.409(6) . ?
C98 H98 0.9300 . ?
C98 C99 1.375(6) . ?
C99 H99 0.9300 . ?
C99 C100 1.393(6) . ?
C100 H100 0.9300 . ?
C100 C101 1.374(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.385(6) . ?
C102 H102 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 C2 117.05(12) . . ?
N1 U1 C3 122.58(12) . . ?
N1 U1 C4 95.00(12) . . ?
N1 U1 C5 74.74(12) . . ?
N1 U1 C15 123.30(11) . . ?
N1 U1 C16 104.47(12) . . ?
N1 U1 C17 114.40(12) . . ?
N1 U1 C18 142.92(11) . . ?
N1 U1 C19 151.69(11) . . ?
N2 U1 N1 55.00(11) . . ?
N2 U1 C2 96.74(11) . . ?
N2 U1 C3 125.12(12) . . ?
N2 U1 C4 121.91(12) . . ?
N2 U1 C5 91.92(12) . . ?
N2 U1 C15 79.66(11) . . ?
N2 U1 C16 81.97(12) . . ?
N2 U1 C17 110.45(12) . . ?
N2 U1 C18 128.12(12) . . ?
N2 U1 C19 106.27(11) . . ?
N3 U1 N1 76.32(11) . . ?
N3 U1 N2 127.36(12) . . ?
N3 U1 C2 124.89(12) . . ?
N3 U1 C3 96.01(12) . . ?
N3 U1 C4 76.91(12) . . ?
N3 U1 C5 93.55(12) . . ?
N3 U1 C15 118.34(11) . . ?
N3 U1 C16 93.19(12) . . ?
N3 U1 C17 70.01(12) . . ?
N3 U1 C18 79.19(12) . . ?
N3 U1 C19 108.76(11) . . ?
C3 U1 C2 29.92(11) . . ?
C3 U1 C4 30.22(11) . . ?
C3 U1 C5 48.65(12) . . ?
C3 U1 C15 110.49(11) . . ?
C3 U1 C16 132.91(12) . . ?
C3 U1 C17 115.64(11) . . ?
C3 U1 C18 87.16(12) . . ?
C3 U1 C19 85.17(11) . . ?
C4 U1 C2 50.07(11) . . ?
C4 U1 C5 30.05(11) . . ?
C4 U1 C15 140.47(11) . . ?
C4 U1 C16 155.50(11) . . ?
C4 U1 C17 127.61(11) . . ?
C4 U1 C18 106.08(11) . . ?
C4 U1 C19 113.31(11) . . ?
C5 U1 C2 48.70(12) . . ?
C5 U1 C15 145.36(11) . . ?
C5 U1 C16 172.80(12) . . ?
C5 U1 C17 157.27(12) . . ?
C5 U1 C18 134.53(12) . . ?
C5 U1 C19 131.02(12) . . ?
C15 U1 C2 98.59(11) . . ?
C16 U1 C2 128.00(12) . . ?
C16 U1 C15 29.70(11) . . ?
C17 U1 C2 128.49(11) . . ?
C17 U1 C15 48.37(11) . . ?
C17 U1 C16 29.53(11) . . ?
C17 U1 C18 29.55(11) . . ?
C17 U1 C19 47.61(11) . . ?
C18 U1 C2 99.76(11) . . ?
C18 U1 C15 49.44(11) . . ?
C18 U1 C16 49.60(11) . . ?
C18 U1 C19 29.59(11) . . ?
C19 U1 C2 83.64(11) . . ?
C19 U1 C15 29.24(10) . . ?
C19 U1 C16 48.34(11) . . ?
C6 Si1 C1 107.39(19) . . ?
C6 Si1 C7 107.5(2) . . ?
C6 Si1 C8 107.8(2) . . ?
C7 Si1 C1 107.92(19) . . ?
C8 Si1 C1 118.95(19) . . ?
C8 Si1 C7 106.8(2) . . ?
C9 Si2 C2 105.63(19) . . ?
C9 Si2 C10 108.9(2) . . ?
C10 Si2 C2 114.69(19) . . ?
C11 Si2 C2 112.30(18) . . ?
C11 Si2 C9 105.5(2) . . ?
C11 Si2 C10 109.3(2) . . ?
C4 Si3 C13 112.5(2) . . ?
C4 Si3 C14 105.4(2) . . ?
C12 Si3 C4 110.9(2) . . ?
C12 Si3 C13 110.9(2) . . ?
C12 Si3 C14 108.6(2) . . ?
C13 Si3 C14 108.3(3) . . ?
C20 Si4 C15 116.33(18) . . ?
C20 Si4 C21 108.6(2) . . ?
C21 Si4 C15 107.08(18) . . ?
C22 Si4 C15 112.28(18) . . ?
C22 Si4 C20 106.2(2) . . ?
C22 Si4 C21 105.8(2) . . ?
C16 Si5 C25 107.26(19) . . ?
C23 Si5 C16 113.69(19) . . ?
C23 Si5 C24 108.1(2) . . ?
C23 Si5 C25 109.8(2) . . ?
C24 Si5 C16 109.1(2) . . ?
C24 Si5 C25 108.8(2) . . ?
C18 Si6 C27 110.70(19) . . ?
C26 Si6 C18 107.90(19) . . ?
C26 Si6 C27 106.1(2) . . ?
C28 Si6 C18 112.6(2) . . ?
C28 Si6 C26 106.9(2) . . ?
C28 Si6 C27 112.3(2) . . ?
C29 N1 U1 143.9(3) . . ?
C36 N1 U1 94.5(2) . . ?
C36 N1 C29 121.3(3) . . ?
U1 N2 H2 145(4) . . ?
C36 N2 U1 97.4(2) . . ?
C36 N2 H2 116(4) . . ?
C44 N3 U1 164.0(3) . . ?
Si1 C1 U1 129.56(18) . . ?
C2 C1 U1 74.9(2) . . ?
C2 C1 Si1 132.6(3) . . ?
C2 C1 C5 107.2(3) . . ?
C5 C1 U1 72.6(2) . . ?
C5 C1 Si1 118.3(3) . . ?
Si2 C2 U1 137.87(19) . . ?
C1 C2 U1 75.8(2) . . ?
C1 C2 Si2 129.8(3) . . ?
C1 C2 C3 106.6(3) . . ?
C3 C2 U1 71.5(2) . . ?
C3 C2 Si2 118.2(3) . . ?
U1 C3 H3 113.1 . . ?
C2 C3 U1 78.6(2) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 U1 75.7(2) . . ?
C4 C3 C2 110.9(3) . . ?
C4 C3 H3 124.6 . . ?
Si3 C4 U1 131.01(18) . . ?
C3 C4 U1 74.1(2) . . ?
C3 C4 Si3 128.3(3) . . ?
C3 C4 C5 104.7(3) . . ?
C5 C4 U1 75.6(2) . . ?
C5 C4 Si3 123.7(3) . . ?
U1 C5 H5 115.0 . . ?
C1 C5 U1 77.8(2) . . ?
C1 C5 H5 124.7 . . ?
C4 C5 U1 74.4(2) . . ?
C4 C5 C1 110.6(4) . . ?
C4 C5 H5 124.7 . . ?
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 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 128.97(17) . . ?
C16 C15 U1 74.7(2) . . ?
C16 C15 Si4 129.9(3) . . ?
C19 C15 U1 74.7(2) . . ?
C19 C15 Si4 121.2(3) . . ?
C19 C15 C16 106.8(3) . . ?
Si5 C16 U1 126.41(18) . . ?
C15 C16 U1 75.6(2) . . ?
C15 C16 Si5 133.0(3) . . ?
C17 C16 U1 73.7(2) . . ?
C17 C16 Si5 119.3(3) . . ?
C17 C16 C15 106.2(3) . . ?
U1 C17 H17 114.5 . . ?
C16 C17 U1 76.8(2) . . ?
C16 C17 H17 124.2 . . ?
C18 C17 U1 76.3(2) . . ?
C18 C17 C16 111.7(3) . . ?
C18 C17 H17 124.2 . . ?
Si6 C18 U1 130.50(19) . . ?
C17 C18 U1 74.1(2) . . ?
C17 C18 Si6 123.7(3) . . ?
C17 C18 C19 104.3(3) . . ?
C19 C18 U1 75.5(2) . . ?
C19 C18 Si6 128.9(3) . . ?
U1 C19 H19 116.2 . . ?
C15 C19 U1 76.1(2) . . ?
C15 C19 C18 111.1(3) . . ?
C15 C19 H19 124.5 . . ?
C18 C19 U1 74.9(2) . . ?
C18 C19 H19 124.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 121.1(4) . . ?
C34 C29 N1 120.3(4) . . ?
C34 C29 C30 118.6(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.1(4) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 116.5(4) . . ?
C31 C32 C35 122.3(4) . . ?
C33 C32 C35 121.2(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 C33 120.5(4) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 U1 57.9(2) . . ?
N1 C36 N2 112.6(3) . . ?
N1 C36 C37 123.0(3) . . ?
N2 C36 U1 55.1(2) . . ?
N2 C36 C37 124.4(3) . . ?
C37 C36 U1 171.4(3) . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.3(4) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C39 C38 C37 120.0(4) . . ?
C43 C38 C37 122.3(4) . . ?
C43 C38 C39 117.7(4) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 120.9(4) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
N3 C44 C45 179.2(5) . . ?
C44 C45 H45 117.8 . . ?
C44 C45 C46 124.4(4) . . ?
C46 C45 H45 117.8 . . ?
C47 C46 C45 122.8(4) . . ?
C47 C46 C51 116.5(4) . . ?
C51 C46 C45 120.7(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.1(5) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 121.3 . . ?
C50 C49 C48 117.5(4) . . ?
C50 C49 H49 121.3 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 H51 119.2 . . ?
C50 C51 C46 121.7(4) . . ?
C50 C51 H51 119.2 . . ?
N4 U2 C52 118.31(11) . . ?
N4 U2 C53 102.45(12) . . ?
N4 U2 C54 116.37(12) . . ?
N4 U2 C55 145.82(12) . . ?
N4 U2 C56 147.73(11) . . ?
N4 U2 C67 119.12(12) . . ?
N4 U2 C68 123.22(12) . . ?
N4 U2 C69 95.22(11) . . ?
N4 U2 C70 75.64(12) . . ?
N5 U2 N4 54.93(11) . . ?
N5 U2 C52 78.14(11) . . ?
N5 U2 C53 85.90(12) . . ?
N5 U2 C54 115.35(12) . . ?
N5 U2 C55 127.67(12) . . ?
N5 U2 C56 102.47(12) . . ?
N5 U2 C67 96.86(11) . . ?
N5 U2 C68 125.00(11) . . ?
N5 U2 C69 120.28(11) . . ?
N5 U2 C70 90.25(12) . . ?
N6 U2 N4 77.02(11) . . ?
N6 U2 N5 128.98(12) . . ?
N6 U2 C52 116.60(11) . . ?
N6 U2 C53 89.02(12) . . ?
N6 U2 C54 68.93(12) . . ?
N6 U2 C55 82.51(12) . . ?
N6 U2 C56 111.60(12) . . ?
N6 U2 C67 123.25(12) . . ?
N6 U2 C68 93.71(12) . . ?
N6 U2 C69 76.11(11) . . ?
N6 U2 C70 93.80(12) . . ?
C52 U2 C55 49.52(11) . . ?
C53 U2 C52 30.05(11) . . ?
C53 U2 C55 49.68(11) . . ?
C53 U2 C56 48.80(11) . . ?
C53 U2 C67 130.88(12) . . ?
C54 U2 C52 48.63(11) . . ?
C54 U2 C53 29.58(12) . . ?
C54 U2 C55 29.56(12) . . ?
C54 U2 C56 47.81(12) . . ?
C54 U2 C67 124.51(12) . . ?
C56 U2 C52 29.52(11) . . ?
C56 U2 C55 29.52(12) . . ?
C56 U2 C67 83.20(12) . . ?
C67 U2 C52 102.48(11) . . ?
C67 U2 C55 94.99(12) . . ?
C68 U2 C52 115.80(11) . . ?
C68 U2 C53 133.68(12) . . ?
C68 U2 C54 111.35(12) . . ?
C68 U2 C55 84.84(12) . . ?
C68 U2 C56 88.07(12) . . ?
C68 U2 C67 30.21(11) . . ?
C68 U2 C69 29.97(11) . . ?
C68 U2 C70 48.84(12) . . ?
C69 U2 C52 145.63(11) . . ?
C69 U2 C53 153.75(12) . . ?
C69 U2 C54 124.36(12) . . ?
C69 U2 C55 106.14(11) . . ?
C69 U2 C56 116.95(12) . . ?
C69 U2 C67 50.07(11) . . ?
C69 U2 C70 30.06(11) . . ?
C70 U2 C52 148.18(12) . . ?
C70 U2 C53 176.12(11) . . ?
C70 U2 C54 154.30(12) . . ?
C70 U2 C55 133.35(12) . . ?
C70 U2 C56 131.97(12) . . ?
C70 U2 C67 49.10(12) . . ?
C57 Si7 C52 110.29(18) . . ?
C57 Si7 C58 105.9(2) . . ?
C57 Si7 C59 107.2(2) . . ?
C58 Si7 C52 107.2(2) . . ?
C59 Si7 C52 117.78(18) . . ?
C59 Si7 C58 108.0(2) . . ?
C60 Si8 C53 109.52(19) . . ?
C60 Si8 C62 106.3(2) . . ?
C61 Si8 C53 112.73(19) . . ?
C61 Si8 C60 110.1(2) . . ?
C61 Si8 C62 109.2(2) . . ?
C62 Si8 C53 108.78(19) . . ?
C63 Si9 C55 106.7(2) . . ?
C63 Si9 C64 111.6(4) . . ?
C63 Si9 C65 107.8(3) . . ?
C64 Si9 C55 105.6(2) . . ?
C65 Si9 C55 119.6(2) . . ?
C65 Si9 C64 105.6(3) . . ?
C71 Si10 C66 118.7(2) . . ?
C72 Si10 C66 107.12(19) . . ?
C72 Si10 C71 107.1(2) . . ?
C73 Si10 C66 107.71(19) . . ?
C73 Si10 C71 108.7(2) . . ?
C73 Si10 C72 107.0(2) . . ?
C74 Si11 C67 110.46(19) . . ?
C74 Si11 C75 109.0(2) . . ?
C74 Si11 C76 107.3(2) . . ?
C75 Si11 C67 115.5(2) . . ?
C75 Si11 C76 108.2(2) . . ?
C76 Si11 C67 106.11(19) . . ?
C69 Si12 C78 105.9(2) . . ?
C77 Si12 C69 112.7(2) . . ?
C77 Si12 C78 107.0(2) . . ?
C79 Si12 C69 110.63(19) . . ?
C79 Si12 C77 111.5(2) . . ?
C79 Si12 C78 108.8(2) . . ?
C80 N4 U2 145.0(2) . . ?
C87 N4 U2 94.8(2) . . ?
C87 N4 C80 119.9(3) . . ?
U2 N5 H5A 144(4) . . ?
C87 N5 U2 97.0(2) . . ?
C87 N5 H5A 115(4) . . ?
C95 N6 U2 163.2(3) . . ?
Si7 C52 U2 131.77(18) . . ?
C53 C52 U2 74.2(2) . . ?
C53 C52 Si7 131.5(3) . . ?
C56 C52 U2 75.2(2) . . ?
C56 C52 Si7 118.6(3) . . ?
C56 C52 C53 106.7(3) . . ?
Si8 C53 U2 123.99(18) . . ?
C52 C53 U2 75.7(2) . . ?
C52 C53 Si8 134.0(3) . . ?
C54 C53 U2 74.9(2) . . ?
C54 C53 Si8 118.4(3) . . ?
C54 C53 C52 106.4(3) . . ?
U2 C54 H54 115.2 . . ?
C53 C54 U2 75.6(2) . . ?
C53 C54 H54 124.2 . . ?
C53 C54 C55 111.5(4) . . ?
C55 C54 U2 76.7(2) . . ?
C55 C54 H54 124.2 . . ?
Si9 C55 U2 135.57(19) . . ?
C54 C55 U2 73.7(2) . . ?
C54 C55 Si9 122.7(3) . . ?
C54 C55 C56 104.6(3) . . ?
C56 C55 U2 74.8(2) . . ?
C56 C55 Si9 127.8(3) . . ?
U2 C56 H56 116.1 . . ?
C52 C56 U2 75.3(2) . . ?
C52 C56 C55 110.8(3) . . ?
C52 C56 H56 124.6 . . ?
C55 C56 U2 75.7(2) . . ?
C55 C56 H56 124.6 . . ?
Si7 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
Si7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si7 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
Si7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si7 C59 H59A 109.5 . . ?
Si7 C59 H59B 109.5 . . ?
Si7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si8 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
Si8 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si8 C62 H62A 109.5 . . ?
Si8 C62 H62B 109.5 . . ?
Si8 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si9 C63 H63A 109.5 . . ?
Si9 C63 H63B 109.5 . . ?
Si9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si9 C64 H64A 109.5 . . ?
Si9 C64 H64B 109.5 . . ?
Si9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si9 C65 H65A 109.5 . . ?
Si9 C65 H65B 109.5 . . ?
Si9 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si10 C66 U2 129.49(18) . . ?
C67 C66 U2 74.4(2) . . ?
C67 C66 Si10 133.0(3) . . ?
C70 C66 U2 73.2(2) . . ?
C70 C66 Si10 117.8(3) . . ?
C70 C66 C67 107.4(3) . . ?
Si11 C67 U2 134.82(19) . . ?
C66 C67 U2 76.0(2) . . ?
C66 C67 Si11 130.9(3) . . ?
C66 C67 C68 106.3(3) . . ?
C68 C67 U2 72.2(2) . . ?
C68 C67 Si11 118.5(3) . . ?
U2 C68 H68 113.5 . . ?
C67 C68 U2 77.6(2) . . ?
C67 C68 H68 124.7 . . ?
C69 C68 U2 76.1(2) . . ?
C69 C68 C67 110.6(3) . . ?
C69 C68 H68 124.7 . . ?
Si12 C69 U2 128.88(18) . . ?
C68 C69 U2 73.9(2) . . ?
C68 C69 Si12 129.1(3) . . ?
C68 C69 C70 105.7(3) . . ?
C70 C69 U2 75.5(2) . . ?
C70 C69 Si12 123.0(3) . . ?
U2 C70 H70 115.3 . . ?
C66 C70 U2 77.1(2) . . ?
C66 C70 C69 109.9(4) . . ?
C66 C70 H70 125.1 . . ?
C69 C70 U2 74.5(2) . . ?
C69 C70 H70 125.1 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si10 C73 H73A 109.5 . . ?
Si10 C73 H73B 109.5 . . ?
Si10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si11 C76 H76A 109.5 . . ?
Si11 C76 H76B 109.5 . . ?
Si11 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si12 C77 H77A 109.5 . . ?
Si12 C77 H77B 109.5 . . ?
Si12 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C78 H78A 109.5 . . ?
Si12 C78 H78B 109.5 . . ?
Si12 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si12 C79 H79A 109.5 . . ?
Si12 C79 H79B 109.5 . . ?
Si12 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 N4 120.3(4) . . ?
C81 C80 C85 118.7(4) . . ?
C85 C80 N4 121.0(4) . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.6(4) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 119.2 . . ?
C81 C82 C83 121.6(4) . . ?
C83 C82 H82 119.2 . . ?
C82 C83 C86 121.2(4) . . ?
C84 C83 C82 117.0(4) . . ?
C84 C83 C86 121.7(4) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 C83 121.9(4) . . ?
C85 C84 H84 119.0 . . ?
C80 C85 H85 120.0 . . ?
C84 C85 C80 120.1(4) . . ?
C84 C85 H85 120.0 . . ?
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 . . ?
N4 C87 U2 57.5(2) . . ?
N4 C87 C88 122.2(3) . . ?
N5 C87 U2 55.7(2) . . ?
N5 C87 N4 112.9(3) . . ?
N5 C87 C88 124.9(3) . . ?
C88 C87 U2 174.1(3) . . ?
C87 C88 H88A 108.4 . . ?
C87 C88 H88B 108.4 . . ?
H88A C88 H88B 107.4 . . ?
C89 C88 C87 115.6(3) . . ?
C89 C88 H88A 108.4 . . ?
C89 C88 H88B 108.4 . . ?
C90 C89 C88 120.5(4) . . ?
C94 C89 C88 121.0(4) . . ?
C94 C89 C90 118.4(4) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 C89 121.1(4) . . ?
C91 C90 H90 119.5 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0(4) . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.7(4) . . ?
C93 C92 H92 120.1 . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.6(4) . . ?
C94 C93 H93 119.7 . . ?
C89 C94 C93 120.2(4) . . ?
C89 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
N6 C95 C96 178.3(5) . . ?
C95 C96 H96 117.7 . . ?
C95 C96 C97 124.6(4) . . ?
C97 C96 H96 117.7 . . ?
C98 C97 C96 122.6(4) . . ?
C98 C97 C102 116.6(4) . . ?
C102 C97 C96 120.9(4) . . ?
C97 C98 H98 119.2 . . ?
C99 C98 C97 121.7(4) . . ?
C99 C98 H98 119.2 . . ?
C98 C99 H99 119.7 . . ?
C98 C99 C100 120.5(4) . . ?
C100 C99 H99 119.7 . . ?
C99 C100 H100 120.4 . . ?
C101 C100 C99 119.2(4) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.5(4) . . ?
C102 C101 H101 119.8 . . ?
C97 C102 H102 119.2 . . ?
C101 C102 C97 121.5(4) . . ?
C101 C102 H102 119.2 . . ?

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
U1 N1 C29 C30 -101.4(5) . . . . ?
U1 N1 C29 C34 78.3(6) . . . . ?
U1 N1 C36 N2 6.8(4) . . . . ?
U1 N1 C36 C37 -169.8(4) . . . . ?
U1 N2 C36 N1 -7.0(4) . . . . ?
U1 N2 C36 C37 169.6(4) . . . . ?
U1 C1 C2 Si2 -141.7(3) . . . . ?
U1 C1 C2 C3 65.4(3) . . . . ?
U1 C1 C5 C4 -67.9(3) . . . . ?
U1 C2 C3 C4 69.7(3) . . . . ?
U1 C3 C4 Si3 -130.1(3) . . . . ?
U1 C3 C4 C5 70.0(3) . . . . ?
U1 C4 C5 C1 70.1(3) . . . . ?
U1 C15 C16 Si5 -126.8(4) . . . . ?
U1 C15 C16 C17 67.9(3) . . . . ?
U1 C15 C19 C18 -67.5(3) . . . . ?
U1 C16 C17 C18 69.2(3) . . . . ?
U1 C17 C18 Si6 -128.5(3) . . . . ?
U1 C17 C18 C19 70.0(3) . . . . ?
U1 C18 C19 C15 68.3(3) . . . . ?
Si1 C1 C2 U1 130.4(4) . . . . ?
Si1 C1 C2 Si2 -11.3(6) . . . . ?
Si1 C1 C2 C3 -164.2(3) . . . . ?
Si1 C1 C5 U1 -126.1(3) . . . . ?
Si1 C1 C5 C4 166.0(3) . . . . ?
Si2 C2 C3 U1 135.1(3) . . . . ?
Si2 C2 C3 C4 -155.2(3) . . . . ?
Si3 C4 C5 U1 130.0(3) . . . . ?
Si3 C4 C5 C1 -159.9(3) . . . . ?
Si4 C15 C16 U1 128.4(3) . . . . ?
Si4 C15 C16 Si5 1.6(6) . . . . ?
Si4 C15 C16 C17 -163.7(3) . . . . ?
Si4 C15 C19 U1 -126.6(3) . . . . ?
Si4 C15 C19 C18 165.9(3) . . . . ?
Si5 C16 C17 U1 123.0(3) . . . . ?
Si5 C16 C17 C18 -167.8(3) . . . . ?
Si6 C18 C19 U1 130.8(3) . . . . ?
Si6 C18 C19 C15 -161.0(3) . . . . ?
N1 C29 C30 C31 -179.3(4) . . . . ?
N1 C29 C34 C33 179.3(4) . . . . ?
N1 C36 C37 C38 -149.1(4) . . . . ?
N2 C36 C37 C38 34.6(6) . . . . ?
C1 C2 C3 U1 -68.3(3) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C1 C5 U1 67.5(3) . . . . ?
C2 C1 C5 C4 -0.4(5) . . . . ?
C2 C3 C4 U1 -71.6(3) . . . . ?
C2 C3 C4 Si3 158.3(3) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 U1 -68.9(3) . . . . ?
C3 C4 C5 C1 1.2(4) . . . . ?
C5 C1 C2 U1 -66.0(3) . . . . ?
C5 C1 C2 Si2 152.3(3) . . . . ?
C5 C1 C2 C3 -0.6(4) . . . . ?
C6 Si1 C1 U1 -76.0(3) . . . . ?
C6 Si1 C1 C2 176.4(4) . . . . ?
C6 Si1 C1 C5 14.3(4) . . . . ?
C7 Si1 C1 U1 168.3(2) . . . . ?
C7 Si1 C1 C2 60.8(4) . . . . ?
C7 Si1 C1 C5 -101.4(3) . . . . ?
C8 Si1 C1 U1 46.6(3) . . . . ?
C8 Si1 C1 C2 -60.9(5) . . . . ?
C8 Si1 C1 C5 136.9(3) . . . . ?
C9 Si2 C2 U1 169.3(3) . . . . ?
C9 Si2 C2 C1 -74.4(4) . . . . ?
C9 Si2 C2 C3 76.0(4) . . . . ?
C10 Si2 C2 U1 -70.8(3) . . . . ?
C10 Si2 C2 C1 45.5(4) . . . . ?
C10 Si2 C2 C3 -164.1(3) . . . . ?
C11 Si2 C2 U1 54.7(3) . . . . ?
C11 Si2 C2 C1 171.1(4) . . . . ?
C11 Si2 C2 C3 -38.5(4) . . . . ?
C12 Si3 C4 U1 60.7(3) . . . . ?
C12 Si3 C4 C3 163.8(4) . . . . ?
C12 Si3 C4 C5 -39.8(4) . . . . ?
C13 Si3 C4 U1 -64.1(3) . . . . ?
C13 Si3 C4 C3 38.9(4) . . . . ?
C13 Si3 C4 C5 -164.7(4) . . . . ?
C14 Si3 C4 U1 178.0(3) . . . . ?
C14 Si3 C4 C3 -79.0(4) . . . . ?
C14 Si3 C4 C5 77.5(4) . . . . ?
C15 C16 C17 U1 -69.3(3) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C15 C19 U1 68.3(3) . . . . ?
C16 C15 C19 C18 0.8(4) . . . . ?
C16 C17 C18 U1 -69.5(3) . . . . ?
C16 C17 C18 Si6 162.0(3) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 U1 -69.1(3) . . . . ?
C17 C18 C19 C15 -0.8(4) . . . . ?
C19 C15 C16 U1 -68.3(3) . . . . ?
C19 C15 C16 Si5 164.9(3) . . . . ?
C19 C15 C16 C17 -0.4(4) . . . . ?
C20 Si4 C15 U1 22.7(3) . . . . ?
C20 Si4 C15 C16 -80.8(4) . . . . ?
C20 Si4 C15 C19 118.0(3) . . . . ?
C21 Si4 C15 U1 -99.0(2) . . . . ?
C21 Si4 C15 C16 157.5(4) . . . . ?
C21 Si4 C15 C19 -3.7(4) . . . . ?
C22 Si4 C15 U1 145.3(2) . . . . ?
C22 Si4 C15 C16 41.8(4) . . . . ?
C22 Si4 C15 C19 -119.4(3) . . . . ?
C23 Si5 C16 U1 -62.7(3) . . . . ?
C23 Si5 C16 C15 42.8(5) . . . . ?
C23 Si5 C16 C17 -153.4(3) . . . . ?
C24 Si5 C16 U1 58.1(3) . . . . ?
C24 Si5 C16 C15 163.6(4) . . . . ?
C24 Si5 C16 C17 -32.7(4) . . . . ?
C25 Si5 C16 U1 175.7(2) . . . . ?
C25 Si5 C16 C15 -78.8(4) . . . . ?
C25 Si5 C16 C17 85.0(4) . . . . ?
C26 Si6 C18 U1 179.6(3) . . . . ?
C26 Si6 C18 C17 -82.4(4) . . . . ?
C26 Si6 C18 C19 74.3(4) . . . . ?
C27 Si6 C18 U1 -64.7(3) . . . . ?
C27 Si6 C18 C17 33.2(4) . . . . ?
C27 Si6 C18 C19 -170.1(4) . . . . ?
C28 Si6 C18 U1 61.9(3) . . . . ?
C28 Si6 C18 C17 159.8(4) . . . . ?
C28 Si6 C18 C19 -43.5(4) . . . . ?
C29 N1 C36 U1 176.0(4) . . . . ?
C29 N1 C36 N2 -177.2(4) . . . . ?
C29 N1 C36 C37 6.2(6) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C29 C34 C33 -1.0(7) . . . . ?
C30 C31 C32 C33 -2.2(7) . . . . ?
C30 C31 C32 C35 176.6(4) . . . . ?
C31 C32 C33 C34 2.2(7) . . . . ?
C32 C33 C34 C29 -0.7(7) . . . . ?
C34 C29 C30 C31 1.0(6) . . . . ?
C35 C32 C33 C34 -176.5(4) . . . . ?
C36 N1 C29 C30 85.3(5) . . . . ?
C36 N1 C29 C34 -95.0(5) . . . . ?
C36 C37 C38 C39 96.4(5) . . . . ?
C36 C37 C38 C43 -83.0(6) . . . . ?
C37 C38 C39 C40 -176.9(4) . . . . ?
C37 C38 C43 C42 177.1(4) . . . . ?
C38 C39 C40 C41 -0.3(7) . . . . ?
C39 C38 C43 C42 -2.4(7) . . . . ?
C39 C40 C41 C42 -2.3(8) . . . . ?
C40 C41 C42 C43 2.6(8) . . . . ?
C41 C42 C43 C38 -0.2(7) . . . . ?
C43 C38 C39 C40 2.6(7) . . . . ?
C44 C45 C46 C47 1.0(7) . . . . ?
C44 C45 C46 C51 -177.8(4) . . . . ?
C45 C46 C47 C48 -178.0(4) . . . . ?
C45 C46 C51 C50 177.7(4) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C47 C46 C51 C50 -1.3(6) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C49 C50 C51 C46 0.7(7) . . . . ?
C51 C46 C47 C48 0.9(7) . . . . ?
U2 N4 C80 C81 72.5(6) . . . . ?
U2 N4 C80 C85 -107.3(5) . . . . ?
U2 N4 C87 N5 5.5(3) . . . . ?
U2 N4 C87 C88 -173.0(3) . . . . ?
U2 N5 C87 N4 -5.6(3) . . . . ?
U2 N5 C87 C88 172.8(3) . . . . ?
U2 C52 C53 Si8 -123.8(4) . . . . ?
U2 C52 C53 C54 69.1(3) . . . . ?
U2 C52 C56 C55 -68.1(3) . . . . ?
U2 C53 C54 C55 69.1(3) . . . . ?
U2 C54 C55 Si9 -134.1(3) . . . . ?
U2 C54 C55 C56 69.0(3) . . . . ?
U2 C55 C56 C52 67.9(3) . . . . ?
U2 C66 C67 Si11 -138.1(3) . . . . ?
U2 C66 C67 C68 66.3(3) . . . . ?
U2 C66 C70 C69 -68.0(3) . . . . ?
U2 C67 C68 C69 69.8(3) . . . . ?
U2 C68 C69 Si12 -127.4(3) . . . . ?
U2 C68 C69 C70 69.4(3) . . . . ?
U2 C69 C70 C66 69.7(3) . . . . ?
Si7 C52 C53 U2 132.4(3) . . . . ?
Si7 C52 C53 Si8 8.6(6) . . . . ?
Si7 C52 C53 C54 -158.4(3) . . . . ?
Si7 C52 C56 U2 -129.8(3) . . . . ?
Si7 C52 C56 C55 162.0(3) . . . . ?
Si8 C53 C54 U2 120.8(3) . . . . ?
Si8 C53 C54 C55 -170.1(3) . . . . ?
Si9 C55 C56 U2 136.5(3) . . . . ?
Si9 C55 C56 C52 -155.6(3) . . . . ?
Si10 C66 C67 U2 129.9(4) . . . . ?
Si10 C66 C67 Si11 -8.2(6) . . . . ?
Si10 C66 C67 C68 -163.8(3) . . . . ?
Si10 C66 C70 U2 -126.3(3) . . . . ?
Si10 C66 C70 C69 165.7(3) . . . . ?
Si11 C67 C68 U2 131.9(2) . . . . ?
Si11 C67 C68 C69 -158.3(3) . . . . ?
Si12 C69 C70 U2 127.2(3) . . . . ?
Si12 C69 C70 C66 -163.0(3) . . . . ?
N4 C80 C81 C82 178.7(4) . . . . ?
N4 C80 C85 C84 -178.5(4) . . . . ?
N4 C87 C88 C89 177.8(4) . . . . ?
N5 C87 C88 C89 -0.5(6) . . . . ?
C52 C53 C54 U2 -69.7(3) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C52 C56 U2 68.1(3) . . . . ?
C53 C52 C56 C55 0.0(4) . . . . ?
C53 C54 C55 U2 -68.4(3) . . . . ?
C53 C54 C55 Si9 157.5(3) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 U2 -68.2(3) . . . . ?
C54 C55 C56 C52 -0.3(4) . . . . ?
C56 C52 C53 U2 -68.8(3) . . . . ?
C56 C52 C53 Si8 167.4(3) . . . . ?
C56 C52 C53 C54 0.4(4) . . . . ?
C57 Si7 C52 U2 146.0(2) . . . . ?
C57 Si7 C52 C53 38.3(4) . . . . ?
C57 Si7 C52 C56 -118.5(3) . . . . ?
C58 Si7 C52 U2 -99.2(3) . . . . ?
C58 Si7 C52 C53 153.0(4) . . . . ?
C58 Si7 C52 C56 -3.7(4) . . . . ?
C59 Si7 C52 U2 22.6(3) . . . . ?
C59 Si7 C52 C53 -85.1(4) . . . . ?
C59 Si7 C52 C56 118.1(3) . . . . ?
C60 Si8 C53 U2 -179.8(2) . . . . ?
C60 Si8 C53 C52 -76.0(4) . . . . ?
C60 Si8 C53 C54 89.9(3) . . . . ?
C61 Si8 C53 U2 -56.8(3) . . . . ?
C61 Si8 C53 C52 47.0(5) . . . . ?
C61 Si8 C53 C54 -147.1(3) . . . . ?
C62 Si8 C53 U2 64.5(3) . . . . ?
C62 Si8 C53 C52 168.2(4) . . . . ?
C62 Si8 C53 C54 -25.9(4) . . . . ?
C63 Si9 C55 U2 -100.6(4) . . . . ?
C63 Si9 C55 C54 -0.3(5) . . . . ?
C63 Si9 C55 C56 150.9(5) . . . . ?
C64 Si9 C55 U2 140.5(3) . . . . ?
C64 Si9 C55 C54 -119.2(4) . . . . ?
C64 Si9 C55 C56 32.0(5) . . . . ?
C65 Si9 C55 U2 21.8(4) . . . . ?
C65 Si9 C55 C54 122.1(4) . . . . ?
C65 Si9 C55 C56 -86.6(4) . . . . ?
C66 C67 C68 U2 -68.9(3) . . . . ?
C66 C67 C68 C69 0.9(4) . . . . ?
C67 C66 C70 U2 67.1(3) . . . . ?
C67 C66 C70 C69 -0.9(4) . . . . ?
C67 C68 C69 U2 -70.8(3) . . . . ?
C67 C68 C69 Si12 161.8(3) . . . . ?
C67 C68 C69 C70 -1.4(4) . . . . ?
C68 C69 C70 U2 -68.3(3) . . . . ?
C68 C69 C70 C66 1.4(4) . . . . ?
C70 C66 C67 U2 -66.2(3) . . . . ?
C70 C66 C67 Si11 155.6(3) . . . . ?
C70 C66 C67 C68 0.0(4) . . . . ?
C71 Si10 C66 U2 54.4(3) . . . . ?
C71 Si10 C66 C67 -52.5(5) . . . . ?
C71 Si10 C66 C70 145.0(3) . . . . ?
C72 Si10 C66 U2 175.7(3) . . . . ?
C72 Si10 C66 C67 68.8(4) . . . . ?
C72 Si10 C66 C70 -93.7(4) . . . . ?
C73 Si10 C66 U2 -69.6(3) . . . . ?
C73 Si10 C66 C67 -176.5(4) . . . . ?
C73 Si10 C66 C70 21.0(4) . . . . ?
C74 Si11 C67 U2 56.1(3) . . . . ?
C74 Si11 C67 C66 170.2(4) . . . . ?
C74 Si11 C67 C68 -36.6(4) . . . . ?
C75 Si11 C67 U2 -68.1(3) . . . . ?
C75 Si11 C67 C66 46.0(4) . . . . ?
C75 Si11 C67 C68 -160.8(3) . . . . ?
C76 Si11 C67 U2 172.1(2) . . . . ?
C76 Si11 C67 C66 -73.8(4) . . . . ?
C76 Si11 C67 C68 79.4(3) . . . . ?
C77 Si12 C69 U2 -62.9(3) . . . . ?
C77 Si12 C69 C68 38.5(4) . . . . ?
C77 Si12 C69 C70 -160.9(3) . . . . ?
C78 Si12 C69 U2 -179.5(2) . . . . ?
C78 Si12 C69 C68 -78.2(4) . . . . ?
C78 Si12 C69 C70 82.5(4) . . . . ?
C79 Si12 C69 U2 62.7(3) . . . . ?
C79 Si12 C69 C68 164.1(4) . . . . ?
C79 Si12 C69 C70 -35.3(4) . . . . ?
C80 N4 C87 U2 175.9(4) . . . . ?
C80 N4 C87 N5 -178.7(3) . . . . ?
C80 N4 C87 C88 2.9(6) . . . . ?
C80 C81 C82 C83 0.1(7) . . . . ?
C81 C80 C85 C84 1.7(6) . . . . ?
C81 C82 C83 C84 1.2(6) . . . . ?
C81 C82 C83 C86 -176.8(4) . . . . ?
C82 C83 C84 C85 -1.0(6) . . . . ?
C83 C84 C85 C80 -0.5(6) . . . . ?
C85 C80 C81 C82 -1.6(7) . . . . ?
C86 C83 C84 C85 177.0(4) . . . . ?
C87 N4 C80 C81 -100.3(5) . . . . ?
C87 N4 C80 C85 79.9(5) . . . . ?
C87 C88 C89 C90 71.2(5) . . . . ?
C87 C88 C89 C94 -110.6(4) . . . . ?
C88 C89 C90 C91 -179.3(4) . . . . ?
C88 C89 C94 C93 -179.1(4) . . . . ?
C89 C90 C91 C92 -1.9(6) . . . . ?
C90 C89 C94 C93 -1.0(6) . . . . ?
C90 C91 C92 C93 -0.3(7) . . . . ?
C91 C92 C93 C94 1.9(7) . . . . ?
C92 C93 C94 C89 -1.2(7) . . . . ?
C94 C89 C90 C91 2.6(6) . . . . ?
C95 C96 C97 C98 -5.9(8) . . . . ?
C95 C96 C97 C102 173.7(5) . . . . ?
C96 C97 C98 C99 -179.7(4) . . . . ?
C96 C97 C102 C101 179.5(4) . . . . ?
C97 C98 C99 C100 -0.3(7) . . . . ?
C98 C97 C102 C101 -0.8(6) . . . . ?
C98 C99 C100 C101 0.0(7) . . . . ?
C99 C100 C101 C102 -0.1(7) . . . . ?
C100 C101 C102 C97 0.6(7) . . . . ?
C102 C97 C98 C99 0.7(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 5.531
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 2277718'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_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         'C49 H80 N4 S Si6 U, C6 H14'
_chemical_formula_sum            'C55 H94 N4 S Si6 U'
_chemical_formula_weight         1249.97
_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                   12.1303(3)
_cell_length_b                   12.8239(3)
_cell_length_c                   21.7214(4)
_cell_angle_alpha                96.102(2)
_cell_angle_beta                 90.987(2)
_cell_angle_gamma                111.065(2)
_cell_volume                     3129.66(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22819
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      76.0620
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    8.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68825
_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    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43435
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.426
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_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 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 143.00   0.50    0.11    --  104.75  77.00-180.00  122
  2  ω    146.00 172.00   0.50    0.11    --  104.75  77.00-180.00   52
  3  ω    110.00 142.00   0.50    0.11    --  104.75  45.00-180.00   64
  4  ω    119.00 178.00   0.50    0.11    --  104.75  30.00 -60.00  118
  5  ω     27.00 115.00   0.50    0.08    --   46.95  77.00 -90.00  176
  6  ω    -23.00  21.00   0.50    0.08    --  -46.95  19.00 -30.00   88
  7  ω    -66.00 -39.00   0.50    0.11    -- -102.00  61.00 -90.00   54
  8  ω   -100.00 -29.00   0.50    0.11    -- -102.00  77.00 -30.00  142
  9  ω    -98.00 -29.00   0.50    0.11    -- -102.00  77.00 150.00  138
 10  ω     32.00 106.00   0.50    0.08    --   46.95-154.00  57.00  148
 11  ω     76.00 114.00   0.50    0.11    --  104.75-125.00  90.00   76
 12  ω     87.00 137.00   0.50    0.11    --  104.75-154.00  57.00  100
 13  ω     25.00  87.00   0.50    0.08    --   46.95-120.00-145.00  124
 14  ω     33.00  65.00   0.50    0.11    --  104.75-120.00-145.00   64
 15  ω     69.00 111.00   0.50    0.11    --  104.75-120.00-145.00   84
 16  ω     34.00 107.00   0.50    0.11    --  104.75 -77.00   0.00  146
 17  ω     33.00  68.00   0.50    0.11    --  104.75 -61.00  60.00   70
 18  ω     32.00  73.00   0.50    0.11    --  104.75 -61.00   0.00   82
 19  ω     32.00  71.00   0.50    0.11    --  104.75 -61.00 -30.00   78
 20  ω     34.00  63.00   0.50    0.11    --  104.75 -61.00-120.00   58
 21  ω     33.00  64.00   0.50    0.11    --  104.75 -61.00-150.00   62
 22  ω    -16.00  28.00   0.50    0.08    --   46.95 -19.00 -60.00   88
 23  ω     80.00 119.00   0.50    0.11    --  104.75 120.00 -61.00   78
 24  ω     85.00 168.00   0.50    0.11    --  104.75 125.00 -30.00  166
 25  ω    143.00 178.00   0.50    0.11    --  104.75 125.00   0.00   70
 26  ω     79.00 121.00   0.50    0.11    --  104.75 125.00   0.00   84
 27  ω     83.00 112.00   0.50    0.11    --  104.75 154.00  96.00   58
 28  ω     64.00  90.00   0.50    0.08    --   46.95 154.00  96.00   52
 29  ω   -104.00 -79.00   0.50    0.08    --  -46.95 154.00  96.00   50
 30  ω   -130.00 -31.00   0.50    0.11    -- -102.00 154.00  96.00  198
 31  ω   -101.00 -30.00   0.50    0.11    -- -102.00 125.00  90.00  142
 32  ω    -74.00 -49.00   0.50    0.08    --  -46.95 120.00 -61.00   50
 33  ω   -109.00 -32.00   0.50    0.11    -- -102.00 120.00 -61.00  154
 34  ω   -167.00 -92.00   0.50    0.11    -- -102.00 -30.00 -90.00  150
 35  ω   -112.00 -74.00   0.50    0.08    --  -46.95-125.00 -90.00   76
 36  ω   -117.00 -79.00   0.50    0.08    --  -46.95-125.00 -30.00   76
 37  ω   -114.00 -51.00   0.50    0.08    --  -46.95-154.00  57.00  126
 38  ω   -166.00-100.00   0.50    0.11    -- -102.00 -45.00 120.00  132
 39  ω   -147.00 -93.00   0.50    0.11    -- -102.00 -45.00  60.00  108
 40  ω   -173.00-148.00   0.50    0.11    -- -102.00 -94.00 -30.00   50
 41  ω   -135.00-110.00   0.50    0.11    -- -102.00-120.00-145.00   50
 42  ω   -128.00 -98.00   0.50    0.11    -- -102.00 -94.00 -30.00   60
 43  ω   -110.00 -85.00   0.50    0.11    -- -102.00-154.00  57.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1164130000
_diffrn_orient_matrix_UB_12      0.0160960000
_diffrn_orient_matrix_UB_13      0.0163087000
_diffrn_orient_matrix_UB_21      0.0279591000
_diffrn_orient_matrix_UB_22      -0.0033144000
_diffrn_orient_matrix_UB_23      0.0690566000
_diffrn_orient_matrix_UB_31      0.0652319000
_diffrn_orient_matrix_UB_32      0.1286353000
_diffrn_orient_matrix_UB_33      0.0084249000
_diffrn_oxdiff_digest_frames     
;
015887dea9c0aad4a4316e709e761633e804114182b
;
_diffrn_oxdiff_digest_hkl        
;
01d43488149d50cee6f1319636089f3f2941bc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11473
_reflns_number_total             12555
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.059
_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)+(0.0681P)²+7.3873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
2.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C)
;
_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 0.76071(2) 0.70671(2) 0.77696(2) 0.02612(8) Uani 1 1 d . . . . .
S1 S 0.70833(12) 0.83049(11) 0.69519(7) 0.0337(3) Uani 1 1 d . . . . .
Si1 Si 0.63716(14) 0.93314(13) 0.87574(8) 0.0311(3) Uani 1 1 d . . . . .
Si2 Si 0.46087(13) 0.61507(13) 0.89782(7) 0.0314(3) Uani 1 1 d . . . . .
Si3 Si 0.94459(14) 0.72030(13) 0.95554(8) 0.0317(3) Uani 1 1 d . . . . .
Si4 Si 1.08204(14) 0.73462(13) 0.67829(8) 0.0342(3) Uani 1 1 d . . . . .
Si5 Si 0.77478(16) 0.60107(14) 0.58595(8) 0.0359(4) Uani 1 1 d . . . . .
Si6 Si 0.77977(15) 0.37752(13) 0.79587(8) 0.0342(3) Uani 1 1 d . . . . .
N1 N 0.8993(4) 0.8865(4) 0.7675(2) 0.0302(10) Uani 1 1 d . . . . .
N2 N 0.9156(4) 1.0097(4) 0.6933(2) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.5448(4) 0.5880(4) 0.7398(2) 0.0312(10) Uani 1 1 d . . . . .
N4 N 0.2162(5) 0.3439(5) 0.6715(3) 0.0463(14) Uani 1 1 d . . . . .
C1 C 0.6849(5) 0.8096(5) 0.8781(3) 0.0264(11) Uani 1 1 d . . . . .
C2 C 0.6203(5) 0.6916(5) 0.8808(3) 0.0270(11) Uani 1 1 d . . . . .
C3 C 0.7059(5) 0.6444(5) 0.8955(3) 0.0296(11) Uani 1 1 d . . . . .
H3 H 0.6882 0.5683 0.8986 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8218(5) 0.7277(5) 0.9048(3) 0.0283(11) Uani 1 1 d . . . . .
C5 C 0.8056(5) 0.8288(5) 0.8934(3) 0.0297(11) Uani 1 1 d . . . . .
H5 H 0.8664 0.8988 0.8958 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7501(6) 1.0483(5) 0.8406(3) 0.0377(14) Uani 1 1 d . . . . .
H6A H 0.8264 1.0642 0.8607 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.7303 1.1147 0.8459 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.7517 1.0255 0.7972 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.4903(7) 0.8984(6) 0.8340(4) 0.0518(18) Uani 1 1 d . . . . .
H7A H 0.4884 0.8568 0.7943 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.4780 0.9667 0.8283 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.4290 0.8538 0.8580 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.6312(6) 0.9939(6) 0.9570(3) 0.0437(15) Uani 1 1 d . . . . .
H8A H 0.5697 0.9406 0.9771 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.6151 1.0618 0.9566 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.7058 1.0105 0.9792 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.3375(6) 0.6025(6) 0.8414(3) 0.0413(14) Uani 1 1 d . . . . .
H9A H 0.3468 0.5648 0.8023 0.062 Uiso 1 1 calc R . . . .
H9B H 0.2632 0.5601 0.8571 0.062 Uiso 1 1 calc R . . . .
H9C H 0.3390 0.6763 0.8358 0.062 Uiso 1 1 calc R . . . .
C10 C 0.4338(6) 0.6886(6) 0.9709(3) 0.0415(14) Uani 1 1 d . . . . .
H10A H 0.4970 0.7007 1.0013 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.3601 0.6434 0.9860 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.4304 0.7598 0.9632 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.4456(6) 0.4694(5) 0.9125(3) 0.0409(14) Uani 1 1 d . . . . .
H11A H 0.4563 0.4286 0.8749 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.3683 0.4315 0.9264 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.5045 0.4736 0.9437 0.061 Uiso 1 1 calc GR . . . .
C12 C 1.0241(6) 0.8637(5) 0.9978(3) 0.0420(14) Uani 1 1 d . . . . .
H12A H 1.0570 0.9159 0.9684 0.063 Uiso 1 1 calc GR . . . .
H12B H 1.0866 0.8617 1.0249 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.9696 0.8872 1.0218 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.8735(6) 0.6280(6) 1.0165(3) 0.0409(14) Uani 1 1 d . . . . .
H13A H 0.8199 0.6569 1.0378 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.9335 0.6271 1.0456 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.8307 0.5528 0.9972 0.061 Uiso 1 1 calc GR . . . .
C14 C 1.0563(6) 0.6665(6) 0.9190(3) 0.0421(15) Uani 1 1 d . . . . .
H14A H 1.0168 0.5910 0.8993 0.063 Uiso 1 1 calc GR . . . .
H14B H 1.1132 0.6670 0.9505 0.063 Uiso 1 1 calc GR . . . .
H14C H 1.0960 0.7140 0.8888 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.9311(5) 0.6525(4) 0.7049(3) 0.0300(12) Uani 1 1 d . . . . .
C16 C 0.8218(5) 0.5991(5) 0.6684(3) 0.0314(12) Uani 1 1 d . . . . .
C17 C 0.7486(6) 0.5105(5) 0.7019(3) 0.0333(12) Uani 1 1 d . . . . .
H17 H 0.6729 0.4611 0.6883 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8075(6) 0.5091(5) 0.7581(3) 0.0335(12) Uani 1 1 d . . . . .
C19 C 0.9208(6) 0.5986(5) 0.7599(3) 0.0332(12) Uani 1 1 d . . . . .
H19 H 0.9787 0.6185 0.7921 0.040 Uiso 1 1 calc R . . . .
C20 C 1.1957(6) 0.7278(6) 0.7347(3) 0.0430(15) Uani 1 1 d . . . . .
H20A H 1.1919 0.7684 0.7739 0.064 Uiso 1 1 calc GR . . . .
H20B H 1.2728 0.7609 0.7194 0.064 Uiso 1 1 calc GR . . . .
H20C H 1.1810 0.6507 0.7399 0.064 Uiso 1 1 calc GR . . . .
C21 C 1.1146(6) 0.8830(5) 0.6639(3) 0.0407(14) Uani 1 1 d . . . . .
H21A H 1.0443 0.8901 0.6469 0.061 Uiso 1 1 calc GR . . . .
H21B H 1.1756 0.9038 0.6350 0.061 Uiso 1 1 calc GR . . . .
H21C H 1.1406 0.9317 0.7022 0.061 Uiso 1 1 calc GR . . . .
C22 C 1.0994(7) 0.6536(6) 0.6035(3) 0.0469(16) Uani 1 1 d . . . . .
H22A H 1.0683 0.5745 0.6072 0.070 Uiso 1 1 calc GR . . . .
H22B H 1.1817 0.6764 0.5953 0.070 Uiso 1 1 calc GR . . . .
H22C H 1.0569 0.6688 0.5700 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.8014(8) 0.4821(6) 0.5387(3) 0.0519(18) Uani 1 1 d . . . . .
H23A H 0.8847 0.4963 0.5398 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.7723 0.4761 0.4966 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.7608 0.4131 0.5556 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.8501(6) 0.7357(6) 0.5541(3) 0.0430(15) Uani 1 1 d . . . . .
H24A H 0.8371 0.7957 0.5795 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.8186 0.7306 0.5126 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.9334 0.7504 0.5537 0.064 Uiso 1 1 calc GR . . . .
C25 C 0.6113(7) 0.5702(7) 0.5765(3) 0.0504(18) Uani 1 1 d . . . . .
H25A H 0.5692 0.5063 0.5973 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.5865 0.5541 0.5332 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.5946 0.6344 0.5942 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.6430(6) 0.2647(5) 0.7575(4) 0.0444(16) Uani 1 1 d . . . . .
H26A H 0.5756 0.2852 0.7660 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.6326 0.1949 0.7734 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.6507 0.2562 0.7136 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.7600(9) 0.3835(6) 0.8809(3) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.8214 0.4485 0.9020 0.082 Uiso 1 1 calc GR . . . .
H27B H 0.7640 0.3168 0.8954 0.082 Uiso 1 1 calc GR . . . .
H27C H 0.6843 0.3883 0.8890 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.9146(6) 0.3410(6) 0.7818(4) 0.0442(15) Uani 1 1 d . . . . .
H28A H 0.9275 0.3372 0.7383 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.9030 0.2693 0.7957 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.9822 0.3977 0.8043 0.066 Uiso 1 1 calc GR . . . .
C29 C 1.0070(5) 0.9541(5) 0.8006(3) 0.0293(11) Uani 1 1 d . . . . .
C30 C 1.0751(5) 0.9021(5) 0.8273(3) 0.0343(13) Uani 1 1 d . . . . .
H30 H 1.0488 0.8239 0.8223 0.041 Uiso 1 1 calc R . . . .
C31 C 1.1805(6) 0.9625(6) 0.8608(3) 0.0407(14) Uani 1 1 d . . . . .
H31 H 1.2247 0.9247 0.8773 0.049 Uiso 1 1 calc R . . . .
C32 C 1.2210(6) 1.0786(6) 0.8702(3) 0.0443(15) Uani 1 1 d . . . . .
C33 C 1.1517(6) 1.1310(5) 0.8455(3) 0.0405(14) Uani 1 1 d . . . . .
H33 H 1.1763 1.2091 0.8525 0.049 Uiso 1 1 calc R . . . .
C34 C 1.0474(5) 1.0714(5) 0.8108(3) 0.0328(12) Uani 1 1 d . . . . .
H34 H 1.0039 1.1095 0.7941 0.039 Uiso 1 1 calc R . . . .
C35 C 1.3338(9) 1.1466(7) 0.9073(5) 0.075(3) Uani 1 1 d . . . . .
H35A H 1.3162 1.1797 0.9458 0.112 Uiso 1 1 calc GR . . . .
H35B H 1.3814 1.2051 0.8843 0.112 Uiso 1 1 calc GR . . . .
H35C H 1.3763 1.0987 0.9155 0.112 Uiso 1 1 calc GR . . . .
C36 C 0.8558(5) 0.9228(4) 0.7185(3) 0.0263(11) Uani 1 1 d . . . . .
C37 C 0.8716(5) 1.0506(5) 0.6441(3) 0.0323(12) Uani 1 1 d . . . . .
C38 C 0.9174(7) 1.0450(5) 0.5858(3) 0.0422(15) Uani 1 1 d . . . . .
H38 H 0.9694 1.0071 0.5787 0.051 Uiso 1 1 calc R . . . .
C39 C 0.8868(7) 1.0946(6) 0.5390(3) 0.0465(17) Uani 1 1 d . . . . .
H39 H 0.9163 1.0875 0.5002 0.056 Uiso 1 1 calc R . . . .
C40 C 0.8138(6) 1.1543(6) 0.5478(3) 0.0460(16) Uani 1 1 d . . . . .
H40 H 0.7938 1.1880 0.5158 0.055 Uiso 1 1 calc R . . . .
C41 C 0.7703(7) 1.1630(8) 0.6065(4) 0.0554(19) Uani 1 1 d . . . . .
H41 H 0.7222 1.2049 0.6141 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7980(6) 1.1099(7) 0.6534(3) 0.0447(16) Uani 1 1 d . . . . .
H42 H 0.7662 1.1145 0.6917 0.054 Uiso 1 1 calc R . . . .
C43 C 0.4680(5) 0.6105(5) 0.7017(3) 0.0335(12) Uani 1 1 d . . . . .
H43 H 0.4901 0.6833 0.6910 0.040 Uiso 1 1 calc R . . . .
C44 C 0.3611(5) 0.5341(5) 0.6778(3) 0.0354(13) Uani 1 1 d . . . . .
H44 H 0.3141 0.5556 0.6515 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3215(5) 0.4231(5) 0.6930(3) 0.0354(13) Uani 1 1 d . . . . .
C46 C 0.4000(6) 0.4003(5) 0.7334(3) 0.0384(14) Uani 1 1 d . . . . .
H46 H 0.3794 0.3291 0.7462 0.046 Uiso 1 1 calc R . . . .
C47 C 0.5061(5) 0.4824(5) 0.7541(3) 0.0342(13) Uani 1 1 d . . . . .
H47 H 0.5555 0.4630 0.7802 0.041 Uiso 1 1 calc R . . . .
C48 C 0.1743(9) 0.2346(8) 0.6945(5) 0.088(4) Uani 1 1 d . . . . .
H48A H 0.2254 0.1948 0.6822 0.132 Uiso 1 1 calc GR . . . .
H48B H 0.0952 0.1920 0.6776 0.132 Uiso 1 1 calc GR . . . .
H48C H 0.1746 0.2450 0.7389 0.132 Uiso 1 1 calc GR . . . .
C49 C 0.1352(6) 0.3703(6) 0.6316(4) 0.0497(17) Uani 1 1 d . . . . .
H49A H 0.1056 0.4217 0.6547 0.075 Uiso 1 1 calc GR . . . .
H49B H 0.0704 0.3025 0.6166 0.075 Uiso 1 1 calc GR . . . .
H49C H 0.1760 0.4043 0.5972 0.075 Uiso 1 1 calc GR . . . .
C50 C 0.4578(9) 0.9847(10) 0.6664(5) 0.082(3) Uani 1 1 d . . . . .
H50A H 0.4559 1.0504 0.6497 0.123 Uiso 1 1 calc GR . . . .
H50B H 0.5335 1.0018 0.6876 0.123 Uiso 1 1 calc GR . . . .
H50C H 0.3966 0.9616 0.6951 0.123 Uiso 1 1 calc GR . . . .
C51 C 0.4371(9) 0.8865(12) 0.6120(5) 0.094(4) Uani 1 1 d . . . . .
H51A H 0.4328 0.8190 0.6298 0.113 Uiso 1 1 calc R . . . .
H51B H 0.3613 0.8713 0.5904 0.113 Uiso 1 1 calc R . . . .
C52 C 0.5282(11) 0.9092(9) 0.5667(6) 0.082(3) Uani 1 1 d . . . . .
H52A H 0.6037 0.9208 0.5876 0.099 Uiso 1 1 calc R . . . .
H52B H 0.5350 0.9781 0.5498 0.099 Uiso 1 1 calc R . . . .
C53 C 0.5019(10) 0.8157(10) 0.5147(5) 0.080(3) Uani 1 1 d . . . . .
H53A H 0.4292 0.8072 0.4918 0.096 Uiso 1 1 calc R . . . .
H53B H 0.4905 0.7457 0.5315 0.096 Uiso 1 1 calc R . . . .
C54 C 0.6017(10) 0.8392(10) 0.4713(8) 0.105(5) Uani 1 1 d . . . . .
H54A H 0.6140 0.9108 0.4562 0.126 Uiso 1 1 calc R . . . .
H54B H 0.6735 0.8469 0.4948 0.126 Uiso 1 1 calc R . . . .
C55 C 0.5845(16) 0.7576(12) 0.4202(9) 0.136(6) Uani 1 1 d . . . . .
H55A H 0.6512 0.7804 0.3949 0.204 Uiso 1 1 calc GR . . . .
H55B H 0.5140 0.7493 0.3963 0.204 Uiso 1 1 calc GR . . . .
H55C H 0.5766 0.6870 0.4344 0.204 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 S1 2.7136(15) . ?
U1 N1 2.347(5) . ?
U1 N3 2.574(5) . ?
U1 C1 2.781(5) . ?
U1 C2 2.832(5) . ?
U1 C3 2.797(6) . ?
U1 C4 2.820(6) . ?
U1 C5 2.765(6) . ?
U1 C15 2.850(5) . ?
U1 C17 2.805(6) . ?
U1 C18 2.781(6) . ?
U1 C19 2.771(6) . ?
S1 C36 1.783(6) . ?
Si1 C1 1.877(6) . ?
Si1 C6 1.860(6) . ?
Si1 C7 1.866(8) . ?
Si1 C8 1.866(7) . ?
Si2 C2 1.891(5) . ?
Si2 C9 1.869(7) . ?
Si2 C10 1.855(7) . ?
Si2 C11 1.872(7) . ?
Si3 C4 1.873(6) . ?
Si3 C12 1.868(7) . ?
Si3 C13 1.881(7) . ?
Si3 C14 1.880(7) . ?
Si4 C15 1.891(6) . ?
Si4 C20 1.860(7) . ?
Si4 C21 1.862(7) . ?
Si4 C22 1.890(7) . ?
Si5 C16 1.875(6) . ?
Si5 C23 1.875(7) . ?
Si5 C24 1.853(7) . ?
Si5 C25 1.881(8) . ?
Si6 C18 1.879(6) . ?
Si6 C26 1.873(7) . ?
Si6 C27 1.863(8) . ?
Si6 C28 1.878(7) . ?
N1 C29 1.413(8) . ?
N1 C36 1.374(8) . ?
N2 C36 1.277(7) . ?
N2 C37 1.415(8) . ?
N3 C43 1.362(8) . ?
N3 C47 1.338(8) . ?
N4 C45 1.352(8) . ?
N4 C48 1.456(10) . ?
N4 C49 1.450(10) . ?
C1 C2 1.441(8) . ?
C1 C5 1.421(8) . ?
C2 C3 1.424(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(8) . ?
C4 C5 1.426(8) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.433(9) . ?
C15 C19 1.428(9) . ?
C16 C17 1.443(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.408(9) . ?
C18 C19 1.436(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.387(9) . ?
C29 C34 1.395(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(10) . ?
C32 C33 1.383(10) . ?
C32 C35 1.496(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(9) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C38 1.398(9) . ?
C37 C42 1.370(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.366(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.407(9) . ?
C45 C46 1.410(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(9) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.579(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.462(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.498(15) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.511(18) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.40(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 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
S1 U1 C1 93.97(12) . . ?
S1 U1 C2 110.97(12) . . ?
S1 U1 C3 139.84(12) . . ?
S1 U1 C4 138.15(12) . . ?
S1 U1 C5 108.59(12) . . ?
S1 U1 C15 95.92(13) . . ?
S1 U1 C17 103.04(13) . . ?
S1 U1 C18 131.02(13) . . ?
S1 U1 C19 125.30(13) . . ?
N1 U1 S1 61.47(13) . . ?
N1 U1 N3 137.82(17) . . ?
N1 U1 C1 86.20(16) . . ?
N1 U1 C2 115.62(16) . . ?
N1 U1 C3 118.98(17) . . ?
N1 U1 C4 92.02(17) . . ?
N1 U1 C5 72.51(17) . . ?
N1 U1 C15 78.59(16) . . ?
N1 U1 C17 123.97(17) . . ?
N1 U1 C18 124.35(18) . . ?
N1 U1 C19 94.83(17) . . ?
N3 U1 S1 76.87(12) . . ?
N3 U1 C1 90.62(15) . . ?
N3 U1 C2 72.04(15) . . ?
N3 U1 C3 88.25(16) . . ?
N3 U1 C4 117.24(16) . . ?
N3 U1 C5 118.63(16) . . ?
N3 U1 C15 113.91(16) . . ?
N3 U1 C17 69.53(17) . . ?
N3 U1 C18 87.33(17) . . ?
N3 U1 C19 115.66(17) . . ?
C1 U1 C2 29.73(15) . . ?
C1 U1 C3 48.52(16) . . ?
C1 U1 C4 49.73(16) . . ?
C1 U1 C15 155.06(17) . . ?
C1 U1 C17 149.66(16) . . ?
C2 U1 C15 153.02(17) . . ?
C3 U1 C2 29.31(16) . . ?
C3 U1 C4 29.33(16) . . ?
C3 U1 C15 124.11(17) . . ?
C3 U1 C17 106.24(17) . . ?
C4 U1 C2 49.28(16) . . ?
C4 U1 C15 110.70(17) . . ?
C5 U1 C1 29.69(16) . . ?
C5 U1 C2 48.34(16) . . ?
C5 U1 C3 47.55(17) . . ?
C5 U1 C4 29.56(16) . . ?
C5 U1 C15 125.52(17) . . ?
C5 U1 C17 148.35(17) . . ?
C5 U1 C18 119.57(18) . . ?
C5 U1 C19 109.19(18) . . ?
C17 U1 C2 119.95(16) . . ?
C17 U1 C4 118.79(17) . . ?
C17 U1 C15 48.02(17) . . ?
C18 U1 C1 132.77(17) . . ?
C18 U1 C2 107.35(17) . . ?
C18 U1 C3 84.25(17) . . ?
C18 U1 C4 90.31(17) . . ?
C18 U1 C15 49.17(16) . . ?
C18 U1 C17 29.20(19) . . ?
C19 U1 C1 135.63(18) . . ?
C19 U1 C2 123.65(17) . . ?
C19 U1 C3 94.81(17) . . ?
C19 U1 C4 85.93(17) . . ?
C19 U1 C15 29.39(18) . . ?
C19 U1 C17 47.97(19) . . ?
C19 U1 C18 29.99(18) . . ?
C36 S1 U1 81.54(19) . . ?
C6 Si1 C1 110.8(3) . . ?
C6 Si1 C7 109.1(3) . . ?
C6 Si1 C8 105.0(3) . . ?
C7 Si1 C1 114.1(3) . . ?
C7 Si1 C8 108.8(4) . . ?
C8 Si1 C1 108.6(3) . . ?
C9 Si2 C2 120.8(3) . . ?
C9 Si2 C11 107.7(3) . . ?
C10 Si2 C2 106.9(3) . . ?
C10 Si2 C9 105.7(3) . . ?
C10 Si2 C11 107.8(3) . . ?
C11 Si2 C2 107.5(3) . . ?
C4 Si3 C13 106.9(3) . . ?
C4 Si3 C14 118.7(3) . . ?
C12 Si3 C4 107.9(3) . . ?
C12 Si3 C13 105.9(3) . . ?
C12 Si3 C14 108.8(3) . . ?
C14 Si3 C13 107.9(3) . . ?
C20 Si4 C15 108.1(3) . . ?
C20 Si4 C21 110.1(3) . . ?
C20 Si4 C22 105.4(3) . . ?
C21 Si4 C15 118.4(3) . . ?
C21 Si4 C22 107.8(3) . . ?
C22 Si4 C15 106.3(3) . . ?
C16 Si5 C25 111.4(3) . . ?
C23 Si5 C16 106.7(3) . . ?
C23 Si5 C25 106.1(4) . . ?
C24 Si5 C16 114.8(3) . . ?
C24 Si5 C23 110.8(3) . . ?
C24 Si5 C25 106.8(4) . . ?
C26 Si6 C18 108.7(3) . . ?
C26 Si6 C28 111.4(3) . . ?
C27 Si6 C18 118.5(3) . . ?
C27 Si6 C26 106.5(4) . . ?
C27 Si6 C28 107.2(4) . . ?
C28 Si6 C18 104.6(3) . . ?
C29 N1 U1 133.1(4) . . ?
C36 N1 U1 105.5(3) . . ?
C36 N1 C29 121.4(5) . . ?
C36 N2 C37 124.6(5) . . ?
C43 N3 U1 130.4(4) . . ?
C47 N3 U1 114.9(4) . . ?
C47 N3 C43 114.2(5) . . ?
C45 N4 C48 120.6(7) . . ?
C45 N4 C49 121.0(6) . . ?
C49 N4 C48 117.9(6) . . ?
Si1 C1 U1 124.6(3) . . ?
C2 C1 U1 77.1(3) . . ?
C2 C1 Si1 132.7(4) . . ?
C5 C1 U1 74.5(3) . . ?
C5 C1 Si1 119.3(4) . . ?
C5 C1 C2 106.5(5) . . ?
Si2 C2 U1 136.9(3) . . ?
C1 C2 U1 73.2(3) . . ?
C1 C2 Si2 130.4(4) . . ?
C3 C2 U1 74.0(3) . . ?
C3 C2 Si2 118.6(4) . . ?
C3 C2 C1 106.3(5) . . ?
U1 C3 H3 114.6 . . ?
C2 C3 U1 76.7(3) . . ?
C2 C3 H3 124.1 . . ?
C4 C3 U1 76.3(3) . . ?
C4 C3 C2 111.7(5) . . ?
C4 C3 H3 124.1 . . ?
Si3 C4 U1 138.1(3) . . ?
C3 C4 U1 74.4(3) . . ?
C3 C4 Si3 125.2(4) . . ?
C3 C4 C5 103.9(5) . . ?
C5 C4 U1 73.1(3) . . ?
C5 C4 Si3 125.0(4) . . ?
U1 C5 H5 114.4 . . ?
C1 C5 U1 75.8(3) . . ?
C1 C5 C4 111.7(5) . . ?
C1 C5 H5 124.2 . . ?
C4 C5 U1 77.4(3) . . ?
C4 C5 H5 124.2 . . ?
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 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 135.4(3) . . ?
C16 C15 U1 75.5(3) . . ?
C16 C15 Si4 128.3(4) . . ?
C19 C15 U1 72.3(3) . . ?
C19 C15 Si4 120.3(5) . . ?
C19 C15 C16 107.5(5) . . ?
Si5 C16 U1 127.0(3) . . ?
C15 C16 U1 75.4(3) . . ?
C15 C16 Si5 133.7(4) . . ?
C15 C16 C17 106.3(5) . . ?
C17 C16 U1 73.5(3) . . ?
C17 C16 Si5 118.4(4) . . ?
U1 C17 H17 115.7 . . ?
C16 C17 U1 77.0(3) . . ?
C16 C17 H17 124.6 . . ?
C18 C17 U1 74.5(3) . . ?
C18 C17 C16 110.7(5) . . ?
C18 C17 H17 124.6 . . ?
Si6 C18 U1 138.7(3) . . ?
C17 C18 U1 76.3(3) . . ?
C17 C18 Si6 123.0(4) . . ?
C17 C18 C19 105.7(5) . . ?
C19 C18 U1 74.6(3) . . ?
C19 C18 Si6 123.9(5) . . ?
U1 C19 H19 113.3 . . ?
C15 C19 U1 78.3(3) . . ?
C15 C19 C18 109.8(6) . . ?
C15 C19 H19 125.1 . . ?
C18 C19 U1 75.4(3) . . ?
C18 C19 H19 125.1 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 118.8(5) . . ?
C30 C29 C34 117.2(5) . . ?
C34 C29 N1 123.9(5) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.2(6) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 117.7(6) . . ?
C31 C32 C35 121.8(7) . . ?
C33 C32 C35 120.4(7) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C36 U1 62.73(15) . . ?
N1 C36 U1 48.5(3) . . ?
N1 C36 S1 110.6(4) . . ?
N2 C36 U1 168.2(4) . . ?
N2 C36 S1 125.8(5) . . ?
N2 C36 N1 123.6(5) . . ?
C38 C37 N2 119.1(6) . . ?
C42 C37 N2 122.3(6) . . ?
C42 C37 C38 117.9(6) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 117.9(7) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 121.1(6) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N3 C43 H43 117.6 . . ?
N3 C43 C44 124.9(6) . . ?
C44 C43 H43 117.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(6) . . ?
C45 C44 H44 119.8 . . ?
N4 C45 C44 123.3(6) . . ?
N4 C45 C46 121.9(6) . . ?
C44 C45 C46 114.7(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
N3 C47 C46 125.4(6) . . ?
N3 C47 H47 117.3 . . ?
C46 C47 H47 117.3 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 114.8(9) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C51 C52 C53 112.7(10) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.9(10) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 108.4 . . ?
C53 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 C53 115.4(11) . . ?
C55 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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 2277720'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H80 N2 Si6 U'
_chemical_formula_sum            'C50 H80 N2 Si6 U'
_chemical_formula_weight         1115.73
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   50.4898(9)
_cell_length_b                   11.7748(3)
_cell_length_c                   38.7911(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.7000(17)
_cell_angle_gamma                90
_cell_volume                     22984.1(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14931
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      75.7180
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    9.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
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    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1615
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            93378
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.715
_diffrn_reflns_theta_min         3.513
_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 0.992
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 176.00   0.50    0.05    --  104.75  45.00   0.00  166
  2  ω    138.00 163.00   0.50    0.05    --  104.75  51.00 -53.00   50
  3  ω    136.00 162.00   0.50    0.05    --  104.75  45.00  30.00   52
  4  ω    105.00 172.00   0.50    0.05    --  104.75  45.00  60.00  134
  5  ω     45.00 115.00   0.50    0.05    --   46.91  51.00 -53.00  140
  6  ω    -24.00  26.00   0.50    0.05    --  -46.91  19.00  60.00  100
  7  ω    -56.00 -29.00   0.50    0.05    -- -102.00  51.00 -53.00   54
  8  ω    -56.00  26.00   0.50    0.05    --  -46.91  51.00 -53.00  164
  9  ω    -67.00 -32.00   0.50    0.05    -- -102.00  61.00  90.00   70
 10  ω    -69.00 -31.00   0.50    0.05    -- -102.00  61.00 120.00   76
 11  ω    -65.00 -40.00   0.50    0.05    -- -102.00  61.00 150.00   50
 12  ω   -173.00 -88.00   0.50    0.05    -- -102.00 -51.00 160.00  170
 13  ω   -116.00 -72.00   0.50    0.05    --  -46.91-125.00 -60.00   88
 14  ω   -175.00 -83.00   0.50    0.05    -- -102.00 -94.00 -90.00  184
 15  ω    -90.00 -64.00   0.50    0.05    --  -46.91 -51.00 160.00   52
 16  ω     35.00  71.00   0.50    0.05    --  104.75 -94.00   0.00   72
 17  ω     84.00 109.00   0.50    0.05    --  104.75 -94.00   0.00   50
 18  ω     56.00  95.00   0.50    0.05    --  104.75 -94.00-150.00   78
 19  ω     56.00  82.00   0.50    0.05    --  104.75 -94.00 -90.00   52
 20  ω     37.00  62.00   0.50    0.05    --  104.75 -61.00 -60.00   50
 21  ω     32.00  73.00   0.50    0.05    --  104.75 -61.00-150.00   82
 22  ω    -24.00   1.00   0.50    0.05    --   46.91 -51.00 160.00   50
 23  ω     19.00  45.00   0.50    0.10    --   46.91 -51.00 160.00   52
 24  ω     32.00  65.00   0.50    0.10    --  104.75 -61.00 150.00   66
 25  ω     35.00  60.00   0.50    0.10    --  104.75 -51.00 160.00   50
 26  ω      3.00  29.00   0.50    0.10    --   46.91 -51.00 160.00   52
 27  ω   -103.00 -77.00   0.50    0.10    --  -46.91-125.00-150.00   52
 28  ω   -170.00-144.00   0.50    0.10    -- -102.00 -94.00 150.00   52
 29  ω   -127.00 -92.00   0.50    0.10    -- -102.00 -94.00 150.00   70
 30  ω    -69.00 -44.00   0.50    0.10    -- -102.00  61.00 -30.00   50
 31  ω     63.00  89.00   0.50    0.10    --  104.75 -94.00 -90.00   52
 32  ω     45.00  72.00   0.50    0.10    --  104.75 -61.00  60.00   54
;
_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      -0.0212935000
_diffrn_orient_matrix_UB_12      0.0485923000
_diffrn_orient_matrix_UB_13      0.0222042000
_diffrn_orient_matrix_UB_21      0.0216737000
_diffrn_orient_matrix_UB_22      0.0654714000
_diffrn_orient_matrix_UB_23      0.0221087000
_diffrn_orient_matrix_UB_31      -0.0037799000
_diffrn_orient_matrix_UB_32      0.1023132000
_diffrn_orient_matrix_UB_33      -0.0246191000
_diffrn_oxdiff_digest_frames     
;
01070b205cb65d1ebd3f4af9fdde51aca002534221b
;
_diffrn_oxdiff_digest_hkl        
;
01243725c8d1d4389d585cc064946a5d45f525
;
_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                15340
_reflns_number_total             23043
_reflns_odcompleteness_completeness 99.31
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         4.290
_refine_diff_density_min         -3.555
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.000015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         23043
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.042
_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)+(0.1295P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.85 with sigma of 0.02
 N3-H3A
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C62) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C53(H53), C55(H55), C67(H67), C69(H69), C80(H80), C81(H81), C83(H83),
 C84(H84), C88(H88), C89(H89), C91(H91), C92(H92), C95(H95), C96(H96), C98(H98),
  C99(H99), C3(H3), C5(H5), C17(H17), C19(H19), C30(H30), C31(H31), C33(H33),
 C34(H34), C38(H38), C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C48(H48),
  C49(H49)
4.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C85(H85A,
 H85B,H85C), C93(H93A,H93B,H93C), C100(H10D,H10E,H10F), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C50(H50A,
 H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.31483(2) 0.50962(3) 0.61093(2) 0.03114(12) Uani 1 1 d . . . . .
U2 U 0.43312(2) 0.08006(3) 0.87417(2) 0.04197(14) Uani 1 1 d . . . . .
Si7 Si 0.43640(9) 0.0062(4) 0.77212(11) 0.0697(12) Uani 1 1 d . . . . .
Si8 Si 0.41019(7) 0.3098(4) 0.79604(10) 0.0586(9) Uani 1 1 d . . . . .
Si9 Si 0.51151(7) 0.2332(3) 0.86799(10) 0.0562(9) Uani 1 1 d . . . . .
Si10 Si 0.39389(6) -0.1219(3) 0.94358(9) 0.0460(7) Uani 1 1 d . . . . .
Si11 Si 0.44846(6) 0.0927(3) 0.97993(9) 0.0465(8) Uani 1 1 d . . . . .
Si12 Si 0.48935(7) -0.2111(3) 0.88194(10) 0.0519(8) Uani 1 1 d . . . . .
N3 N 0.39412(18) 0.0173(8) 0.8516(3) 0.043(2) Uani 1 1 d D . . . .
N4 N 0.41643(19) 0.2319(9) 0.8962(3) 0.048(2) Uani 1 1 d . . . . .
C51 C 0.4470(3) 0.1053(11) 0.8080(3) 0.052(3) Uani 1 1 d . . . . .
C52 C 0.4373(2) 0.2168(11) 0.8164(3) 0.051(3) Uani 1 1 d . . . . .
C53 C 0.4561(2) 0.2633(11) 0.8421(3) 0.045(3) Uani 1 1 d . . . . .
H53 H 0.4544 0.3351 0.8529 0.054 Uiso 1 1 calc R . . . .
C54 C 0.4776(3) 0.1874(11) 0.8492(3) 0.051(3) Uani 1 1 d . . . . .
C55 C 0.4715(2) 0.0902(10) 0.8284(3) 0.048(3) Uani 1 1 d . . . . .
H55 H 0.4822 0.0241 0.8281 0.057 Uiso 1 1 calc R . . . .
C56 C 0.4546(4) 0.040(2) 0.7349(5) 0.111(7) Uani 1 1 d . U . . .
H56A H 0.4508 0.1180 0.7276 0.166 Uiso 1 1 calc GR . . . .
H56B H 0.4491 -0.0123 0.7159 0.166 Uiso 1 1 calc GR . . . .
H56C H 0.4737 0.0310 0.7412 0.166 Uiso 1 1 calc GR . . . .
C57 C 0.3997(4) 0.0053(15) 0.7582(4) 0.087(6) Uani 1 1 d . . . . .
H57A H 0.3901 -0.0324 0.7759 0.131 Uiso 1 1 calc GR . . . .
H57B H 0.3967 -0.0357 0.7362 0.131 Uiso 1 1 calc GR . . . .
H57C H 0.3934 0.0836 0.7552 0.131 Uiso 1 1 calc GR . . . .
C58 C 0.4471(4) -0.1385(16) 0.7844(6) 0.106(7) Uani 1 1 d . U . . .
H58A H 0.4665 -0.1428 0.7859 0.159 Uiso 1 1 calc GR . . . .
H58B H 0.4396 -0.1924 0.7670 0.159 Uiso 1 1 calc GR . . . .
H58C H 0.4408 -0.1574 0.8070 0.159 Uiso 1 1 calc GR . . . .
C59 C 0.4148(4) 0.3230(18) 0.7488(4) 0.096(6) Uani 1 1 d . . . . .
H59A H 0.4309 0.3670 0.7458 0.145 Uiso 1 1 calc GR . . . .
H59B H 0.3994 0.3619 0.7372 0.145 Uiso 1 1 calc GR . . . .
H59C H 0.4164 0.2472 0.7388 0.145 Uiso 1 1 calc GR . . . .
C60 C 0.3759(2) 0.2625(14) 0.8024(4) 0.066(4) Uani 1 1 d . . . . .
H60A H 0.3734 0.1844 0.7940 0.099 Uiso 1 1 calc GR . . . .
H60B H 0.3631 0.3125 0.7894 0.099 Uiso 1 1 calc GR . . . .
H60C H 0.3729 0.2656 0.8270 0.099 Uiso 1 1 calc GR . . . .
C61 C 0.4146(3) 0.4563(13) 0.8151(4) 0.071(4) Uani 1 1 d . . . . .
H61A H 0.4116 0.4540 0.8397 0.106 Uiso 1 1 calc GR . . . .
H61B H 0.4019 0.5083 0.8030 0.106 Uiso 1 1 calc GR . . . .
H61C H 0.4328 0.4827 0.8124 0.106 Uiso 1 1 calc GR . . . .
C62 C 0.5105(4) 0.3682(19) 0.8887(7) 0.122(7) Uani 1 1 d . U . . .
H62A H 0.5035 0.4252 0.8720 0.182 Uiso 1 1 calc GR . . . .
H62B H 0.5285 0.3898 0.8978 0.182 Uiso 1 1 calc GR . . . .
H62C H 0.4990 0.3638 0.9078 0.182 Uiso 1 1 calc GR . . . .
C63 C 0.5338(5) 0.211(2) 0.8359(7) 0.135(9) Uani 1 1 d . U . . .
H63A H 0.5319 0.1326 0.8272 0.203 Uiso 1 1 calc GR . . . .
H63B H 0.5521 0.2226 0.8459 0.203 Uiso 1 1 calc GR . . . .
H63C H 0.5299 0.2640 0.8168 0.203 Uiso 1 1 calc GR . . . .
C64 C 0.5272(4) 0.1462(19) 0.9072(6) 0.109(7) Uani 1 1 d . U . . .
H64A H 0.5160 0.1526 0.9265 0.164 Uiso 1 1 calc GR . . . .
H64B H 0.5450 0.1761 0.9142 0.164 Uiso 1 1 calc GR . . . .
H64C H 0.5286 0.0663 0.9006 0.164 Uiso 1 1 calc GR . . . .
C65 C 0.4265(2) -0.0769(10) 0.9266(3) 0.050(3) Uani 1 1 d . . . . .
C66 C 0.4464(2) 0.0029(10) 0.9398(3) 0.041(3) Uani 1 1 d . . . . .
C67 C 0.4689(2) -0.0197(10) 0.9221(3) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.4852 0.0202 0.9257 0.055 Uiso 1 1 calc R . . . .
C68 C 0.4642(2) -0.1101(10) 0.8979(3) 0.047(3) Uani 1 1 d . . . . .
C69 C 0.4380(2) -0.1422(11) 0.9018(3) 0.047(3) Uani 1 1 d . . . . .
H69 H 0.4290 -0.2016 0.8891 0.057 Uiso 1 1 calc R . . . .
C70 C 0.3660(3) -0.0168(10) 0.9363(3) 0.050(3) Uani 1 1 d . . . . .
H70A H 0.3710 0.0548 0.9479 0.075 Uiso 1 1 calc GR . . . .
H70B H 0.3500 -0.0472 0.9457 0.075 Uiso 1 1 calc GR . . . .
H70C H 0.3623 -0.0033 0.9114 0.075 Uiso 1 1 calc GR . . . .
C71 C 0.3990(3) -0.1562(12) 0.9909(4) 0.060(4) Uani 1 1 d . . . . .
H71A H 0.4167 -0.1888 0.9960 0.090 Uiso 1 1 calc GR . . . .
H71B H 0.3855 -0.2111 0.9969 0.090 Uiso 1 1 calc GR . . . .
H71C H 0.3974 -0.0866 1.0044 0.090 Uiso 1 1 calc GR . . . .
C72 C 0.3829(3) -0.2554(12) 0.9213(4) 0.059(3) Uani 1 1 d . . . . .
H72A H 0.3776 -0.2394 0.8969 0.089 Uiso 1 1 calc GR . . . .
H72B H 0.3678 -0.2873 0.9323 0.089 Uiso 1 1 calc GR . . . .
H72C H 0.3976 -0.3102 0.9229 0.089 Uiso 1 1 calc GR . . . .
C73 C 0.4598(3) 0.0004(12) 1.0174(4) 0.063(4) Uani 1 1 d . . . . .
H73A H 0.4485 -0.0671 1.0175 0.094 Uiso 1 1 calc GR . . . .
H73B H 0.4586 0.0427 1.0390 0.094 Uiso 1 1 calc GR . . . .
H73C H 0.4782 -0.0228 1.0154 0.094 Uiso 1 1 calc GR . . . .
C74 C 0.4164(3) 0.1585(11) 0.9897(3) 0.051(3) Uani 1 1 d . . . . .
H74A H 0.4085 0.1981 0.9691 0.077 Uiso 1 1 calc GR . . . .
H74B H 0.4195 0.2128 1.0087 0.077 Uiso 1 1 calc GR . . . .
H74C H 0.4042 0.0992 0.9963 0.077 Uiso 1 1 calc GR . . . .
C75 C 0.4738(3) 0.2061(11) 0.9757(4) 0.059(4) Uani 1 1 d . . . . .
H75A H 0.4915 0.1718 0.9767 0.089 Uiso 1 1 calc GR . . . .
H75B H 0.4730 0.2607 0.9946 0.089 Uiso 1 1 calc GR . . . .
H75C H 0.4702 0.2452 0.9535 0.089 Uiso 1 1 calc GR . . . .
C76 C 0.5096(3) -0.2593(13) 0.9209(4) 0.065(4) Uani 1 1 d . . . . .
H76A H 0.5218 -0.1988 0.9290 0.097 Uiso 1 1 calc GR . . . .
H76B H 0.5197 -0.3269 0.9153 0.097 Uiso 1 1 calc GR . . . .
H76C H 0.4979 -0.2781 0.9390 0.097 Uiso 1 1 calc GR . . . .
C77 C 0.4714(3) -0.3353(11) 0.8613(4) 0.065(4) Uani 1 1 d . . . . .
H77A H 0.4602 -0.3699 0.8778 0.098 Uiso 1 1 calc GR . . . .
H77B H 0.4844 -0.3912 0.8544 0.098 Uiso 1 1 calc GR . . . .
H77C H 0.4604 -0.3099 0.8408 0.098 Uiso 1 1 calc GR . . . .
C78 C 0.5131(3) -0.1553(15) 0.8526(5) 0.080(5) Uani 1 1 d . . . . .
H78A H 0.5043 -0.1477 0.8293 0.120 Uiso 1 1 calc GR . . . .
H78B H 0.5282 -0.2076 0.8521 0.120 Uiso 1 1 calc GR . . . .
H78C H 0.5195 -0.0807 0.8609 0.120 Uiso 1 1 calc GR . . . .
C79 C 0.3761(2) -0.0704(11) 0.8392(3) 0.051(3) Uani 1 1 d . . . . .
C80 C 0.3854(3) -0.1774(12) 0.8315(4) 0.068(4) Uani 1 1 d . . . . .
H80 H 0.4038 -0.1934 0.8355 0.082 Uiso 1 1 calc R . . . .
C81 C 0.3687(3) -0.2601(12) 0.8183(4) 0.066(4) Uani 1 1 d . . . . .
H81 H 0.3758 -0.3322 0.8130 0.079 Uiso 1 1 calc R . . . .
C82 C 0.3414(3) -0.2416(13) 0.8121(4) 0.068(4) Uani 1 1 d . . . . .
C83 C 0.3324(3) -0.1377(12) 0.8197(4) 0.060(4) Uani 1 1 d . . . . .
H83 H 0.3139 -0.1228 0.8159 0.073 Uiso 1 1 calc R . . . .
C84 C 0.3490(2) -0.0514(12) 0.8329(3) 0.051(3) Uani 1 1 d . . . . .
H84 H 0.3418 0.0210 0.8376 0.062 Uiso 1 1 calc R . . . .
C85 C 0.3231(4) -0.3364(15) 0.7967(4) 0.083(5) Uani 1 1 d . . . . .
H85A H 0.3185 -0.3213 0.7721 0.125 Uiso 1 1 calc GR . . . .
H85B H 0.3068 -0.3388 0.8089 0.125 Uiso 1 1 calc GR . . . .
H85C H 0.3323 -0.4096 0.7993 0.125 Uiso 1 1 calc GR . . . .
C86 C 0.4057(3) 0.3213(11) 0.9074(3) 0.053(3) Uani 1 1 d . . . . .
C87 C 0.3767(2) 0.3480(10) 0.8965(3) 0.047(3) Uani 1 1 d . . . . .
C88 C 0.3691(2) 0.4585(11) 0.8889(3) 0.048(3) Uani 1 1 d . . . . .
H88 H 0.3820 0.5171 0.8916 0.058 Uiso 1 1 calc R . . . .
C89 C 0.3431(3) 0.4868(10) 0.8774(4) 0.051(3) Uani 1 1 d . . . . .
H89 H 0.3386 0.5635 0.8721 0.061 Uiso 1 1 calc R . . . .
C90 C 0.3235(3) 0.4009(13) 0.8735(4) 0.058(3) Uani 1 1 d . . . . .
C91 C 0.3320(2) 0.2903(10) 0.8818(4) 0.052(3) Uani 1 1 d . . . . .
H91 H 0.3193 0.2309 0.8792 0.063 Uiso 1 1 calc R . . . .
C92 C 0.3576(2) 0.2625(11) 0.8935(3) 0.049(3) Uani 1 1 d . . . . .
H92 H 0.3621 0.1863 0.8994 0.058 Uiso 1 1 calc R . . . .
C93 C 0.2959(3) 0.4298(12) 0.8616(4) 0.066(4) Uani 1 1 d . . . . .
H93A H 0.2897 0.4917 0.8758 0.098 Uiso 1 1 calc GR . . . .
H93B H 0.2846 0.3631 0.8637 0.098 Uiso 1 1 calc GR . . . .
H93C H 0.2951 0.4539 0.8373 0.098 Uiso 1 1 calc GR . . . .
C94 C 0.4200(2) 0.4054(9) 0.9316(3) 0.043(3) Uani 1 1 d . . . . .
C95 C 0.4463(3) 0.4347(12) 0.9266(3) 0.052(3) Uani 1 1 d . . . . .
H95 H 0.4547 0.4053 0.9075 0.063 Uiso 1 1 calc R . . . .
C96 C 0.4601(3) 0.5079(13) 0.9503(4) 0.063(4) Uani 1 1 d . . . . .
H96 H 0.4781 0.5266 0.9472 0.075 Uiso 1 1 calc R . . . .
C97 C 0.4483(3) 0.5530(12) 0.9777(4) 0.058(3) Uani 1 1 d . . . . .
C98 C 0.4224(3) 0.5224(12) 0.9815(3) 0.057(3) Uani 1 1 d . . . . .
H98 H 0.4141 0.5504 1.0009 0.068 Uiso 1 1 calc R . . . .
C99 C 0.4082(2) 0.4531(10) 0.9585(3) 0.047(3) Uani 1 1 d . . . . .
H99 H 0.3900 0.4382 0.9614 0.056 Uiso 1 1 calc R . . . .
C100 C 0.4630(3) 0.6308(15) 1.0026(4) 0.081(5) Uani 1 1 d . . . . .
H10D H 0.4804 0.5978 1.0100 0.121 Uiso 1 1 calc GR . . . .
H10E H 0.4529 0.6415 1.0229 0.121 Uiso 1 1 calc GR . . . .
H10F H 0.4655 0.7043 0.9915 0.121 Uiso 1 1 calc GR . . . .
Si1 Si 0.25550(6) 0.2697(3) 0.62558(8) 0.0406(7) Uani 1 1 d . . . . .
Si2 Si 0.23433(6) 0.5739(3) 0.59307(7) 0.0363(6) Uani 1 1 d . . . . .
Si3 Si 0.30726(7) 0.3804(3) 0.50490(8) 0.0512(8) Uani 1 1 d . . . . .
Si4 Si 0.39640(8) 0.4941(3) 0.60860(15) 0.0724(13) Uani 1 1 d . . . . .
Si5 Si 0.36855(7) 0.7042(3) 0.67595(9) 0.0535(9) Uani 1 1 d . . . . .
Si6 Si 0.31987(7) 0.7997(3) 0.54184(8) 0.0475(8) Uani 1 1 d . . . . .
N1 N 0.29702(19) 0.5727(8) 0.6579(2) 0.037(2) Uani 1 1 d D . . . .
N2 N 0.33248(16) 0.3590(7) 0.6351(2) 0.0335(19) Uani 1 1 d . . . . .
C1 C 0.2711(2) 0.3697(8) 0.5957(3) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.26300(19) 0.4844(9) 0.5845(2) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.2778(2) 0.5095(9) 0.5553(3) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.2766 0.5783 0.5425 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2950(2) 0.4133(10) 0.5482(3) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.2895(2) 0.3298(10) 0.5735(3) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.2973 0.2565 0.5750 0.045 Uiso 1 1 calc R . . . .
C6 C 0.2594(3) 0.3051(11) 0.6728(3) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.2783 0.3010 0.6811 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.2493 0.2507 0.6856 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.2528 0.3820 0.6764 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.2190(2) 0.2589(10) 0.6131(3) 0.050(3) Uani 1 1 d . . . . .
H7A H 0.2102 0.3285 0.6199 0.075 Uiso 1 1 calc GR . . . .
H7B H 0.2117 0.1937 0.6248 0.075 Uiso 1 1 calc GR . . . .
H7C H 0.2160 0.2487 0.5880 0.075 Uiso 1 1 calc GR . . . .
C8 C 0.2703(3) 0.1287(10) 0.6199(4) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.2699 0.1110 0.5952 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.2600 0.0714 0.6315 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.2887 0.1286 0.6301 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.2258(2) 0.5695(11) 0.6382(3) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.2205 0.4922 0.6440 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.2111 0.6220 0.6412 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.2413 0.5919 0.6536 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.2057(2) 0.5256(10) 0.5631(3) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.2108 0.5270 0.5392 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.1906 0.5763 0.5651 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.2008 0.4480 0.5691 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.2421(3) 0.7234(9) 0.5806(3) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.2569 0.7522 0.5960 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.2264 0.7714 0.5827 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.2469 0.7248 0.5567 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.2796(4) 0.4154(14) 0.4726(3) 0.078(5) Uani 1 1 d . . . . .
H12A H 0.2661 0.3555 0.4723 0.117 Uiso 1 1 calc GR . . . .
H12B H 0.2863 0.4211 0.4496 0.117 Uiso 1 1 calc GR . . . .
H12C H 0.2717 0.4880 0.4785 0.117 Uiso 1 1 calc GR . . . .
C13 C 0.3371(4) 0.4547(17) 0.4932(4) 0.089(5) Uani 1 1 d . . . . .
H13A H 0.3334 0.5361 0.4908 0.133 Uiso 1 1 calc GR . . . .
H13B H 0.3424 0.4248 0.4712 0.133 Uiso 1 1 calc GR . . . .
H13C H 0.3516 0.4429 0.5113 0.133 Uiso 1 1 calc GR . . . .
C14 C 0.3147(3) 0.2250(12) 0.5032(4) 0.067(4) Uani 1 1 d . . . . .
H14A H 0.3312 0.2089 0.5174 0.100 Uiso 1 1 calc GR . . . .
H14B H 0.3167 0.2026 0.4793 0.100 Uiso 1 1 calc GR . . . .
H14C H 0.3000 0.1821 0.5121 0.100 Uiso 1 1 calc GR . . . .
C15 C 0.3660(2) 0.5865(10) 0.6054(4) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.3563(2) 0.6623(9) 0.6309(3) 0.045(3) Uani 1 1 d . . . . .
C17 C 0.3365(2) 0.7307(9) 0.6123(3) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.3267 0.7886 0.6225 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3335(2) 0.7008(9) 0.5760(3) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.3514(3) 0.6077(10) 0.5735(3) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.3532 0.5654 0.5530 0.063 Uiso 1 1 calc R . . . .
C20 C 0.4248(4) 0.5851(16) 0.5967(7) 0.105(6) Uani 1 1 d . U . . .
H20A H 0.4221 0.6054 0.5722 0.158 Uiso 1 1 calc GR . . . .
H20B H 0.4414 0.5430 0.6009 0.158 Uiso 1 1 calc GR . . . .
H20C H 0.4255 0.6543 0.6108 0.158 Uiso 1 1 calc GR . . . .
C21 C 0.4040(3) 0.4264(13) 0.6524(5) 0.085(6) Uani 1 1 d . . . . .
H21A H 0.4132 0.4812 0.6681 0.128 Uiso 1 1 calc GR . . . .
H21B H 0.4153 0.3596 0.6501 0.128 Uiso 1 1 calc GR . . . .
H21C H 0.3873 0.4031 0.6617 0.128 Uiso 1 1 calc GR . . . .
C22 C 0.3924(4) 0.3839(14) 0.5752(5) 0.087(5) Uani 1 1 d . U . . .
H22A H 0.3762 0.3402 0.5781 0.131 Uiso 1 1 calc GR . . . .
H22B H 0.4078 0.3330 0.5773 0.131 Uiso 1 1 calc GR . . . .
H22C H 0.3911 0.4195 0.5523 0.131 Uiso 1 1 calc GR . . . .
C23 C 0.3507(3) 0.8396(13) 0.6871(4) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.3546 0.8996 0.6708 0.097 Uiso 1 1 calc GR . . . .
H23B H 0.3567 0.8633 0.7107 0.097 Uiso 1 1 calc GR . . . .
H23C H 0.3315 0.8257 0.6857 0.097 Uiso 1 1 calc GR . . . .
C24 C 0.4049(3) 0.7399(13) 0.6764(4) 0.071(4) Uani 1 1 d . . . . .
H24A H 0.4154 0.6697 0.6768 0.107 Uiso 1 1 calc GR . . . .
H24B H 0.4103 0.7852 0.6970 0.107 Uiso 1 1 calc GR . . . .
H24C H 0.4081 0.7836 0.6556 0.107 Uiso 1 1 calc GR . . . .
C25 C 0.3633(4) 0.6003(15) 0.7112(4) 0.091(6) Uani 1 1 d . . . . .
H25A H 0.3447 0.6032 0.7168 0.137 Uiso 1 1 calc GR . . . .
H25B H 0.3749 0.6197 0.7319 0.137 Uiso 1 1 calc GR . . . .
H25C H 0.3675 0.5235 0.7036 0.137 Uiso 1 1 calc GR . . . .
C26 C 0.3493(3) 0.8476(13) 0.5195(4) 0.067(4) Uani 1 1 d . . . . .
H26A H 0.3637 0.8697 0.5368 0.101 Uiso 1 1 calc GR . . . .
H26B H 0.3444 0.9128 0.5047 0.101 Uiso 1 1 calc GR . . . .
H26C H 0.3555 0.7854 0.5054 0.101 Uiso 1 1 calc GR . . . .
C27 C 0.3042(3) 0.9216(10) 0.5625(4) 0.058(4) Uani 1 1 d . . . . .
H27A H 0.2911 0.8935 0.5777 0.088 Uiso 1 1 calc GR . . . .
H27B H 0.2954 0.9704 0.5446 0.088 Uiso 1 1 calc GR . . . .
H27C H 0.3179 0.9652 0.5762 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.2951(3) 0.7420(13) 0.5076(3) 0.069(4) Uani 1 1 d . . . . .
H28A H 0.3009 0.6668 0.5004 0.103 Uiso 1 1 calc GR . . . .
H28B H 0.2938 0.7933 0.4876 0.103 Uiso 1 1 calc GR . . . .
H28C H 0.2777 0.7358 0.5168 0.103 Uiso 1 1 calc GR . . . .
C29 C 0.2870(2) 0.6601(10) 0.6779(3) 0.043(3) Uani 1 1 d . . . . .
C30 C 0.2822(2) 0.7667(10) 0.6636(3) 0.044(3) Uani 1 1 d . . . . .
H30 H 0.2856 0.7804 0.6403 0.053 Uiso 1 1 calc R . . . .
C31 C 0.2723(2) 0.8555(10) 0.6835(3) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.2705 0.9297 0.6740 0.053 Uiso 1 1 calc R . . . .
C32 C 0.2653(3) 0.8356(12) 0.7163(3) 0.054(3) Uani 1 1 d . . . . .
C33 C 0.2694(3) 0.7292(11) 0.7303(3) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.2648 0.7150 0.7532 0.064 Uiso 1 1 calc R . . . .
C34 C 0.2800(2) 0.6417(10) 0.7116(3) 0.044(3) Uani 1 1 d . . . . .
H34 H 0.2825 0.5688 0.7218 0.053 Uiso 1 1 calc R . . . .
C35 C 0.2534(3) 0.9319(12) 0.7365(4) 0.062(4) Uani 1 1 d . . . . .
H35A H 0.2527 1.0013 0.7225 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.2645 0.9452 0.7580 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.2354 0.9110 0.7418 0.093 Uiso 1 1 calc GR . . . .
C36 C 0.3402(2) 0.2693(10) 0.6512(3) 0.041(3) Uani 1 1 d . . . . .
C37 C 0.3580(2) 0.1819(10) 0.6368(3) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.3780(2) 0.1300(10) 0.6572(3) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.3801 0.1452 0.6813 0.056 Uiso 1 1 calc R . . . .
C39 C 0.3955(3) 0.0540(10) 0.6424(3) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.4099 0.0222 0.6564 0.063 Uiso 1 1 calc R . . . .
C40 C 0.3920(2) 0.0248(10) 0.6076(3) 0.044(3) Uani 1 1 d . . . . .
C41 C 0.3715(2) 0.0777(11) 0.5871(3) 0.050(3) Uani 1 1 d . . . . .
H41 H 0.3691 0.0614 0.5631 0.060 Uiso 1 1 calc R . . . .
C42 C 0.3547(2) 0.1538(9) 0.6017(3) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.3406 0.1875 0.5875 0.052 Uiso 1 1 calc R . . . .
C43 C 0.4097(3) -0.0612(12) 0.5914(4) 0.058(3) Uani 1 1 d . . . . .
H43A H 0.4263 -0.0696 0.6060 0.087 Uiso 1 1 calc GR . . . .
H43B H 0.4135 -0.0349 0.5684 0.087 Uiso 1 1 calc GR . . . .
H43C H 0.4005 -0.1346 0.5894 0.087 Uiso 1 1 calc GR . . . .
C44 C 0.3319(2) 0.2464(10) 0.6874(3) 0.039(2) Uani 1 1 d . . . . .
C45 C 0.3276(2) 0.3324(10) 0.7092(3) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.3306 0.4081 0.7020 0.054 Uiso 1 1 calc R . . . .
C46 C 0.3187(3) 0.3145(12) 0.7415(3) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.3165 0.3772 0.7564 0.065 Uiso 1 1 calc R . . . .
C47 C 0.3130(2) 0.2036(11) 0.7524(3) 0.047(3) Uani 1 1 d . . . . .
C48 C 0.3175(3) 0.1149(12) 0.7297(3) 0.053(3) Uani 1 1 d . . . . .
H48 H 0.3140 0.0393 0.7366 0.064 Uiso 1 1 calc R . . . .
C49 C 0.3270(2) 0.1328(11) 0.6974(3) 0.045(3) Uani 1 1 d . . . . .
H49 H 0.3300 0.0709 0.6825 0.054 Uiso 1 1 calc R . . . .
C50 C 0.3034(3) 0.1825(13) 0.7873(3) 0.064(4) Uani 1 1 d . . . . .
H50A H 0.3159 0.2156 0.8052 0.096 Uiso 1 1 calc GR . . . .
H50B H 0.3021 0.1005 0.7912 0.096 Uiso 1 1 calc GR . . . .
H50C H 0.2859 0.2174 0.7885 0.096 Uiso 1 1 calc GR . . . .
H3A H 0.3827(13) 0.068(6) 0.856(2) 0.01(2) Uiso 1 1 d D . . . .
H1 H 0.297(3) 0.520(8) 0.673(3) 0.06(4) Uiso 1 1 d 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 N1 2.225(9) . ?
U1 N2 2.164(8) . ?
U1 C1 2.779(10) . ?
U1 C2 2.748(9) . ?
U1 C3 2.737(10) . ?
U1 C4 2.797(11) . ?
U1 C5 2.815(11) . ?
U1 C15 2.762(12) . ?
U1 C16 2.818(10) . ?
U1 C17 2.823(10) . ?
U1 C18 2.829(10) . ?
U1 C19 2.700(14) . ?
U2 N3 2.215(8) . ?
U2 N4 2.180(10) . ?
U2 C51 2.733(14) . ?
U2 C52 2.781(13) . ?
U2 C53 2.791(12) . ?
U2 C54 2.817(13) . ?
U2 C55 2.736(13) . ?
U2 C65 2.788(14) . ?
U2 C66 2.734(12) . ?
U2 C67 2.746(10) . ?
U2 C68 2.844(12) . ?
U2 C69 2.831(13) . ?
U2 H3A 2.59(7) . ?
Si7 C51 1.860(13) . ?
Si7 C56 1.82(2) . ?
Si7 C57 1.886(17) . ?
Si7 C58 1.84(2) . ?
Si8 C52 1.877(11) . ?
Si8 C59 1.871(17) . ?
Si8 C60 1.857(15) . ?
Si8 C61 1.882(16) . ?
Si9 C54 1.885(12) . ?
Si9 C62 1.78(2) . ?
Si9 C63 1.77(2) . ?
Si9 C64 1.948(18) . ?
Si10 C65 1.900(14) . ?
Si10 C70 1.879(12) . ?
Si10 C71 1.875(14) . ?
Si10 C72 1.857(14) . ?
Si11 C66 1.878(12) . ?
Si11 C73 1.868(14) . ?
Si11 C74 1.862(13) . ?
Si11 C75 1.865(14) . ?
Si12 C68 1.882(12) . ?
Si12 C76 1.841(14) . ?
Si12 C77 1.864(15) . ?
Si12 C78 1.841(17) . ?
N3 C79 1.434(14) . ?
N3 H3A 0.86(2) . ?
N4 C86 1.277(17) . ?
C51 C52 1.447(17) . ?
C51 C55 1.423(16) . ?
C52 C53 1.426(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.417(17) . ?
C54 C55 1.420(17) . ?
C55 H55 0.9500 . ?
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 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
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 C66 1.440(16) . ?
C65 C69 1.392(18) . ?
C66 C67 1.398(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.426(17) . ?
C68 C69 1.396(16) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.387(19) . ?
C79 C84 1.385(17) . ?
C80 H80 0.9500 . ?
C80 C81 1.360(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.40(2) . ?
C82 C83 1.35(2) . ?
C82 C85 1.537(18) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(18) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.522(17) . ?
C86 C94 1.505(16) . ?
C87 C88 1.382(17) . ?
C87 C92 1.394(16) . ?
C88 H88 0.9500 . ?
C88 C89 1.391(17) . ?
C89 H89 0.9500 . ?
C89 C90 1.414(18) . ?
C90 C91 1.401(19) . ?
C90 C93 1.470(18) . ?
C91 H91 0.9500 . ?
C91 C92 1.372(17) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.403(18) . ?
C94 C99 1.368(17) . ?
C95 H95 0.9500 . ?
C95 C96 1.401(18) . ?
C96 H96 0.9500 . ?
C96 C97 1.37(2) . ?
C97 C98 1.372(19) . ?
C97 C100 1.485(18) . ?
C98 H98 0.9500 . ?
C98 C99 1.368(18) . ?
C99 H99 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
Si1 C1 1.871(11) . ?
Si1 C6 1.874(12) . ?
Si1 C7 1.871(12) . ?
Si1 C8 1.840(13) . ?
Si2 C2 1.843(11) . ?
Si2 C9 1.839(12) . ?
Si2 C10 1.868(11) . ?
Si2 C11 1.875(12) . ?
Si3 C4 1.876(12) . ?
Si3 C12 1.846(16) . ?
Si3 C13 1.833(18) . ?
Si3 C14 1.870(15) . ?
Si4 C15 1.877(12) . ?
Si4 C20 1.876(18) . ?
Si4 C21 1.887(19) . ?
Si4 C22 1.834(19) . ?
Si5 C16 1.871(13) . ?
Si5 C23 1.900(16) . ?
Si5 C24 1.884(14) . ?
Si5 C25 1.871(15) . ?
Si6 C18 1.853(11) . ?
Si6 C26 1.869(15) . ?
Si6 C27 1.853(15) . ?
Si6 C28 1.876(13) . ?
N1 C29 1.407(15) . ?
N1 H1 0.85(2) . ?
N2 C36 1.270(14) . ?
C1 C2 1.467(14) . ?
C1 C5 1.398(15) . ?
C2 C3 1.437(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.467(16) . ?
C4 C5 1.433(16) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.447(19) . ?
C15 C19 1.411(19) . ?
C16 C17 1.430(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.450(15) . ?
C18 C19 1.428(17) . ?
C19 H19 0.9500 . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.385(17) . ?
C29 C34 1.400(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(18) . ?
C32 C33 1.374(19) . ?
C32 C35 1.528(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(18) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.505(15) . ?
C36 C44 1.520(16) . ?
C37 C38 1.374(15) . ?
C37 C42 1.400(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.413(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(18) . ?
C40 C41 1.398(16) . ?
C40 C43 1.518(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(17) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.349(17) . ?
C44 C49 1.422(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.410(18) . ?
C47 C48 1.398(19) . ?
C47 C50 1.496(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(17) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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 C1 90.3(3) . . ?
N1 U1 C2 84.6(3) . . ?
N1 U1 C3 110.5(3) . . ?
N1 U1 C4 135.1(3) . . ?
N1 U1 C5 118.4(3) . . ?
N1 U1 C15 113.4(4) . . ?
N1 U1 C16 84.4(4) . . ?
N1 U1 C17 81.9(3) . . ?
N1 U1 C18 107.5(3) . . ?
N1 U1 C19 129.6(4) . . ?
N2 U1 N1 95.6(3) . . ?
N2 U1 C1 84.1(3) . . ?
N2 U1 C2 114.8(3) . . ?
N2 U1 C3 124.9(3) . . ?
N2 U1 C4 98.7(3) . . ?
N2 U1 C5 76.2(3) . . ?
N2 U1 C15 87.0(3) . . ?
N2 U1 C16 97.7(3) . . ?
N2 U1 C17 127.0(3) . . ?
N2 U1 C18 135.9(3) . . ?
N2 U1 C19 108.0(4) . . ?
C1 U1 C4 49.7(3) . . ?
C1 U1 C5 28.9(3) . . ?
C1 U1 C16 174.5(3) . . ?
C1 U1 C17 148.3(3) . . ?
C1 U1 C18 131.3(3) . . ?
C2 U1 C1 30.8(3) . . ?
C2 U1 C4 50.8(3) . . ?
C2 U1 C5 49.2(3) . . ?
C2 U1 C15 151.0(4) . . ?
C2 U1 C16 146.6(3) . . ?
C2 U1 C17 117.6(3) . . ?
C2 U1 C18 104.6(3) . . ?
C3 U1 C1 49.7(3) . . ?
C3 U1 C2 30.4(3) . . ?
C3 U1 C4 30.7(3) . . ?
C3 U1 C5 48.7(3) . . ?
C3 U1 C15 121.5(4) . . ?
C3 U1 C16 131.4(3) . . ?
C3 U1 C17 104.8(3) . . ?
C3 U1 C18 81.7(3) . . ?
C4 U1 C5 29.6(3) . . ?
C4 U1 C16 134.7(4) . . ?
C4 U1 C17 120.1(3) . . ?
C4 U1 C18 90.9(3) . . ?
C5 U1 C16 156.6(3) . . ?
C5 U1 C17 149.6(3) . . ?
C5 U1 C18 120.4(3) . . ?
C15 U1 C1 155.5(4) . . ?
C15 U1 C4 109.7(4) . . ?
C15 U1 C5 126.6(4) . . ?
C15 U1 C16 30.0(4) . . ?
C15 U1 C17 48.3(3) . . ?
C15 U1 C18 49.6(3) . . ?
C16 U1 C17 29.4(3) . . ?
C16 U1 C18 49.9(3) . . ?
C17 U1 C18 29.7(3) . . ?
C19 U1 C1 134.9(3) . . ?
C19 U1 C2 121.2(4) . . ?
C19 U1 C3 91.7(4) . . ?
C19 U1 C4 85.3(4) . . ?
C19 U1 C5 110.3(3) . . ?
C19 U1 C15 29.9(4) . . ?
C19 U1 C16 49.5(4) . . ?
C19 U1 C17 48.3(3) . . ?
C19 U1 C18 29.8(3) . . ?
N3 U2 C51 87.3(4) . . ?
N3 U2 C52 89.9(4) . . ?
N3 U2 C53 118.0(4) . . ?
N3 U2 C54 136.2(4) . . ?
N3 U2 C55 114.3(4) . . ?
N3 U2 C65 84.9(4) . . ?
N3 U2 C66 113.6(4) . . ?
N3 U2 C67 129.7(4) . . ?
N3 U2 C68 108.3(3) . . ?
N3 U2 C69 83.5(3) . . ?
N3 U2 H3A 18.5(12) . . ?
N4 U2 N3 93.9(4) . . ?
N4 U2 C51 114.5(4) . . ?
N4 U2 C52 84.1(4) . . ?
N4 U2 C53 74.2(4) . . ?
N4 U2 C54 96.4(4) . . ?
N4 U2 C55 122.4(4) . . ?
N4 U2 C65 100.7(4) . . ?
N4 U2 C66 88.9(4) . . ?
N4 U2 C67 109.9(4) . . ?
N4 U2 C68 137.7(4) . . ?
N4 U2 C69 129.4(4) . . ?
N4 U2 H3A 75.4(12) . . ?
C51 U2 C52 30.4(4) . . ?
C51 U2 C53 49.4(4) . . ?
C51 U2 C54 49.8(4) . . ?
C51 U2 C55 30.2(3) . . ?
C51 U2 C65 144.3(4) . . ?
C51 U2 C66 148.1(3) . . ?
C51 U2 C67 118.5(4) . . ?
C51 U2 C68 102.3(4) . . ?
C51 U2 C69 115.8(4) . . ?
C51 U2 H3A 94.1(19) . . ?
C52 U2 C53 29.7(3) . . ?
C52 U2 C54 49.3(3) . . ?
C52 U2 C65 173.1(3) . . ?
C52 U2 C68 129.8(4) . . ?
C52 U2 C69 146.1(4) . . ?
C52 U2 H3A 87(2) . . ?
C53 U2 C54 29.3(3) . . ?
C53 U2 C68 121.0(3) . . ?
C53 U2 C69 149.1(3) . . ?
C53 U2 H3A 110.8(19) . . ?
C54 U2 C68 91.8(4) . . ?
C54 U2 C69 119.9(4) . . ?
C54 U2 H3A 136(2) . . ?
C55 U2 C52 49.2(4) . . ?
C55 U2 C53 48.3(4) . . ?
C55 U2 C54 29.6(4) . . ?
C55 U2 C65 129.5(4) . . ?
C55 U2 C67 89.8(4) . . ?
C55 U2 C68 81.0(4) . . ?
C55 U2 C69 104.0(4) . . ?
C55 U2 H3A 123.9(19) . . ?
C65 U2 C53 156.5(3) . . ?
C65 U2 C54 134.0(3) . . ?
C65 U2 C68 48.5(4) . . ?
C65 U2 C69 28.7(4) . . ?
C65 U2 H3A 89(2) . . ?
C66 U2 C52 156.0(4) . . ?
C66 U2 C53 126.4(3) . . ?
C66 U2 C54 109.1(3) . . ?
C66 U2 C55 119.1(3) . . ?
C66 U2 C65 30.2(3) . . ?
C66 U2 C67 29.6(4) . . ?
C66 U2 C68 49.5(3) . . ?
C66 U2 C69 48.2(3) . . ?
C66 U2 H3A 113(2) . . ?
C67 U2 C52 134.7(4) . . ?
C67 U2 C53 111.0(3) . . ?
C67 U2 C54 85.8(4) . . ?
C67 U2 C65 48.2(4) . . ?
C67 U2 C68 29.5(3) . . ?
C67 U2 C69 46.9(3) . . ?
C67 U2 H3A 138(2) . . ?
C68 U2 H3A 123.3(16) . . ?
C69 U2 C68 28.5(3) . . ?
C69 U2 H3A 96.1(18) . . ?
C51 Si7 C57 115.6(7) . . ?
C56 Si7 C51 109.0(8) . . ?
C56 Si7 C57 108.8(9) . . ?
C56 Si7 C58 104.5(11) . . ?
C58 Si7 C51 109.1(7) . . ?
C58 Si7 C57 109.2(9) . . ?
C52 Si8 C61 108.1(6) . . ?
C59 Si8 C52 108.4(7) . . ?
C59 Si8 C61 106.7(8) . . ?
C60 Si8 C52 115.2(7) . . ?
C60 Si8 C59 110.2(8) . . ?
C60 Si8 C61 107.8(8) . . ?
C54 Si9 C64 116.8(7) . . ?
C62 Si9 C54 111.8(8) . . ?
C62 Si9 C64 98.1(11) . . ?
C63 Si9 C54 107.2(9) . . ?
C63 Si9 C62 119.6(12) . . ?
C63 Si9 C64 103.2(12) . . ?
C70 Si10 C65 115.2(6) . . ?
C71 Si10 C65 110.3(6) . . ?
C71 Si10 C70 109.3(6) . . ?
C72 Si10 C65 107.9(6) . . ?
C72 Si10 C70 107.3(6) . . ?
C72 Si10 C71 106.5(6) . . ?
C73 Si11 C66 108.1(6) . . ?
C74 Si11 C66 114.4(5) . . ?
C74 Si11 C73 107.5(7) . . ?
C74 Si11 C75 109.6(6) . . ?
C75 Si11 C66 108.7(6) . . ?
C75 Si11 C73 108.5(6) . . ?
C76 Si12 C68 105.6(6) . . ?
C76 Si12 C77 109.1(7) . . ?
C77 Si12 C68 108.6(6) . . ?
C78 Si12 C68 118.0(7) . . ?
C78 Si12 C76 105.7(7) . . ?
C78 Si12 C77 109.4(8) . . ?
U2 N3 H3A 106(6) . . ?
C79 N3 U2 153.2(8) . . ?
C79 N3 H3A 99(6) . . ?
C86 N4 U2 176.6(9) . . ?
Si7 C51 U2 123.6(7) . . ?
C52 C51 U2 76.6(8) . . ?
C52 C51 Si7 131.0(9) . . ?
C55 C51 U2 75.0(8) . . ?
C55 C51 Si7 121.3(10) . . ?
C55 C51 C52 106.4(10) . . ?
Si8 C52 U2 125.2(6) . . ?
C51 C52 U2 73.0(8) . . ?
C51 C52 Si8 133.0(9) . . ?
C53 C52 U2 75.5(7) . . ?
C53 C52 Si8 119.3(9) . . ?
C53 C52 C51 106.8(10) . . ?
U2 C53 H53 115.8 . . ?
C52 C53 U2 74.8(7) . . ?
C52 C53 H53 124.8 . . ?
C54 C53 U2 76.4(7) . . ?
C54 C53 C52 110.4(11) . . ?
C54 C53 H53 124.8 . . ?
Si9 C54 U2 136.0(6) . . ?
C53 C54 U2 74.3(7) . . ?
C53 C54 Si9 123.6(9) . . ?
C53 C54 C55 105.7(10) . . ?
C55 C54 U2 72.0(8) . . ?
C55 C54 Si9 126.8(10) . . ?
U2 C55 H55 114.1 . . ?
C51 C55 U2 74.8(8) . . ?
C51 C55 H55 124.7 . . ?
C54 C55 U2 78.4(8) . . ?
C54 C55 C51 110.7(11) . . ?
C54 C55 H55 124.7 . . ?
Si7 C56 H56A 109.5 . . ?
Si7 C56 H56B 109.5 . . ?
Si7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si7 C57 H57A 109.5 . . ?
Si7 C57 H57B 109.5 . . ?
Si7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si7 C58 H58A 109.5 . . ?
Si7 C58 H58B 109.5 . . ?
Si7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si8 C59 H59A 109.5 . . ?
Si8 C59 H59B 109.5 . . ?
Si8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C60 H60A 109.5 . . ?
Si8 C60 H60B 109.5 . . ?
Si8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si8 C61 H61A 109.5 . . ?
Si8 C61 H61B 109.5 . . ?
Si8 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si9 C62 H62A 109.5 . . ?
Si9 C62 H62B 109.5 . . ?
Si9 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si9 C63 H63A 109.5 . . ?
Si9 C63 H63B 109.5 . . ?
Si9 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si9 C64 H64A 109.5 . . ?
Si9 C64 H64B 109.5 . . ?
Si9 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si10 C65 U2 126.6(5) . . ?
C66 C65 U2 72.8(7) . . ?
C66 C65 Si10 131.2(10) . . ?
C69 C65 U2 77.4(8) . . ?
C69 C65 Si10 120.4(9) . . ?
C69 C65 C66 106.8(11) . . ?
Si11 C66 U2 125.3(5) . . ?
C65 C66 U2 77.0(7) . . ?
C65 C66 Si11 130.7(10) . . ?
C67 C66 U2 75.7(7) . . ?
C67 C66 Si11 121.6(8) . . ?
C67 C66 C65 105.7(10) . . ?
U2 C67 H67 113.8 . . ?
C66 C67 U2 74.7(6) . . ?
C66 C67 H67 124.2 . . ?
C66 C67 C68 111.6(10) . . ?
C68 C67 U2 79.0(7) . . ?
C68 C67 H67 124.2 . . ?
Si12 C68 U2 139.5(6) . . ?
C67 C68 U2 71.5(6) . . ?
C67 C68 Si12 127.5(9) . . ?
C69 C68 U2 75.3(7) . . ?
C69 C68 Si12 122.5(9) . . ?
C69 C68 C67 103.8(11) . . ?
U2 C69 H69 117.4 . . ?
C65 C69 U2 73.9(8) . . ?
C65 C69 C68 112.1(11) . . ?
C65 C69 H69 123.9 . . ?
C68 C69 U2 76.2(7) . . ?
C68 C69 H69 124.0 . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si11 C73 H73A 109.5 . . ?
Si11 C73 H73B 109.5 . . ?
Si11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si12 C76 H76A 109.5 . . ?
Si12 C76 H76B 109.5 . . ?
Si12 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si12 C77 H77A 109.5 . . ?
Si12 C77 H77B 109.5 . . ?
Si12 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si12 C78 H78A 109.5 . . ?
Si12 C78 H78B 109.5 . . ?
Si12 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N3 120.6(11) . . ?
C84 C79 N3 122.2(12) . . ?
C84 C79 C80 117.1(12) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 C79 121.4(13) . . ?
C81 C80 H80 119.3 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.7(14) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C85 120.4(15) . . ?
C83 C82 C81 116.7(12) . . ?
C83 C82 C85 122.9(14) . . ?
C82 C83 H83 118.6 . . ?
C82 C83 C84 122.8(13) . . ?
C84 C83 H83 118.6 . . ?
C79 C84 C83 120.3(13) . . ?
C79 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N4 C86 C87 120.0(11) . . ?
N4 C86 C94 124.0(11) . . ?
C94 C86 C87 116.0(12) . . ?
C88 C87 C86 119.8(11) . . ?
C88 C87 C92 118.9(11) . . ?
C92 C87 C86 121.2(11) . . ?
C87 C88 H88 118.9 . . ?
C87 C88 C89 122.1(11) . . ?
C89 C88 H88 118.9 . . ?
C88 C89 H89 120.1 . . ?
C88 C89 C90 119.8(12) . . ?
C90 C89 H89 120.1 . . ?
C89 C90 C93 120.3(13) . . ?
C91 C90 C89 116.2(11) . . ?
C91 C90 C93 123.5(12) . . ?
C90 C91 H91 118.0 . . ?
C92 C91 C90 124.1(12) . . ?
C92 C91 H91 118.0 . . ?
C87 C92 H92 120.6 . . ?
C91 C92 C87 118.8(12) . . ?
C91 C92 H92 120.6 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C86 119.3(11) . . ?
C99 C94 C86 122.0(11) . . ?
C99 C94 C95 118.7(11) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 C94 119.3(12) . . ?
C96 C95 H95 120.4 . . ?
C95 C96 H96 119.3 . . ?
C97 C96 C95 121.4(14) . . ?
C97 C96 H96 119.3 . . ?
C96 C97 C98 117.3(12) . . ?
C96 C97 C100 121.1(13) . . ?
C98 C97 C100 121.5(13) . . ?
C97 C98 H98 118.6 . . ?
C99 C98 C97 122.9(13) . . ?
C99 C98 H98 118.6 . . ?
C94 C99 C98 120.2(12) . . ?
C94 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C1 Si1 C6 116.7(5) . . ?
C1 Si1 C7 109.8(5) . . ?
C7 Si1 C6 107.0(6) . . ?
C8 Si1 C1 107.4(6) . . ?
C8 Si1 C6 107.8(6) . . ?
C8 Si1 C7 107.9(6) . . ?
C2 Si2 C10 106.9(5) . . ?
C2 Si2 C11 107.9(5) . . ?
C9 Si2 C2 113.8(5) . . ?
C9 Si2 C10 110.9(6) . . ?
C9 Si2 C11 110.0(6) . . ?
C10 Si2 C11 107.0(5) . . ?
C12 Si3 C4 105.9(6) . . ?
C12 Si3 C14 109.7(7) . . ?
C13 Si3 C4 117.6(6) . . ?
C13 Si3 C12 108.5(9) . . ?
C13 Si3 C14 106.7(8) . . ?
C14 Si3 C4 108.3(6) . . ?
C15 Si4 C21 114.1(8) . . ?
C20 Si4 C15 106.8(7) . . ?
C20 Si4 C21 111.1(9) . . ?
C22 Si4 C15 108.8(8) . . ?
C22 Si4 C20 105.7(10) . . ?
C22 Si4 C21 109.8(8) . . ?
C16 Si5 C23 107.9(6) . . ?
C16 Si5 C24 108.4(7) . . ?
C16 Si5 C25 117.0(6) . . ?
C24 Si5 C23 107.0(7) . . ?
C25 Si5 C23 106.4(9) . . ?
C25 Si5 C24 109.7(7) . . ?
C18 Si6 C26 104.9(6) . . ?
C18 Si6 C27 108.9(6) . . ?
C18 Si6 C28 117.7(6) . . ?
C26 Si6 C28 106.9(7) . . ?
C27 Si6 C26 110.6(7) . . ?
C27 Si6 C28 107.7(7) . . ?
U1 N1 H1 110(10) . . ?
C29 N1 U1 152.0(8) . . ?
C29 N1 H1 98(9) . . ?
C36 N2 U1 172.9(8) . . ?
Si1 C1 U1 127.6(5) . . ?
C2 C1 U1 73.4(5) . . ?
C2 C1 Si1 129.9(8) . . ?
C5 C1 U1 77.0(6) . . ?
C5 C1 Si1 120.3(8) . . ?
C5 C1 C2 108.0(9) . . ?
Si2 C2 U1 127.5(5) . . ?
C1 C2 U1 75.8(5) . . ?
C1 C2 Si2 132.6(8) . . ?
C3 C2 U1 74.4(5) . . ?
C3 C2 Si2 119.4(7) . . ?
C3 C2 C1 105.8(9) . . ?
U1 C3 H3 114.8 . . ?
C2 C3 U1 75.2(5) . . ?
C2 C3 H3 124.9 . . ?
C2 C3 C4 110.1(9) . . ?
C4 C3 U1 76.9(6) . . ?
C4 C3 H3 124.9 . . ?
Si3 C4 U1 137.8(6) . . ?
C3 C4 U1 72.4(6) . . ?
C3 C4 Si3 124.9(8) . . ?
C5 C4 U1 75.9(6) . . ?
C5 C4 Si3 124.7(9) . . ?
C5 C4 C3 104.4(10) . . ?
U1 C5 H5 118.8 . . ?
C1 C5 U1 74.1(6) . . ?
C1 C5 C4 111.6(10) . . ?
C1 C5 H5 124.2 . . ?
C4 C5 U1 74.5(6) . . ?
C4 C5 H5 124.2 . . ?
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 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 U1 124.7(6) . . ?
C16 C15 U1 77.1(7) . . ?
C16 C15 Si4 129.4(10) . . ?
C19 C15 U1 72.6(7) . . ?
C19 C15 Si4 121.7(11) . . ?
C19 C15 C16 108.0(10) . . ?
Si5 C16 U1 127.4(6) . . ?
C15 C16 U1 72.8(6) . . ?
C15 C16 Si5 134.0(8) . . ?
C17 C16 U1 75.5(6) . . ?
C17 C16 Si5 119.1(9) . . ?
C17 C16 C15 105.3(10) . . ?
U1 C17 H17 117.0 . . ?
C16 C17 U1 75.1(6) . . ?
C16 C17 H17 124.2 . . ?
C16 C17 C18 111.6(10) . . ?
C18 C17 U1 75.4(6) . . ?
C18 C17 H17 124.2 . . ?
Si6 C18 U1 136.4(5) . . ?
C17 C18 U1 74.9(6) . . ?
C17 C18 Si6 123.1(9) . . ?
C19 C18 U1 70.1(7) . . ?
C19 C18 Si6 129.4(9) . . ?
C19 C18 C17 103.6(9) . . ?
U1 C19 H19 110.2 . . ?
C15 C19 U1 77.5(8) . . ?
C15 C19 C18 111.4(11) . . ?
C15 C19 H19 124.3 . . ?
C18 C19 U1 80.1(7) . . ?
C18 C19 H19 124.3 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 120.2(10) . . ?
C30 C29 C34 117.6(12) . . ?
C34 C29 N1 122.1(10) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(11) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(11) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 118.8(12) . . ?
C31 C32 C35 119.5(12) . . ?
C33 C32 C35 121.7(12) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(12) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.7(11) . . ?
C33 C34 H34 119.6 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C37 123.7(10) . . ?
N2 C36 C44 120.3(10) . . ?
C37 C36 C44 116.0(9) . . ?
C38 C37 C36 121.6(10) . . ?
C38 C37 C42 118.7(10) . . ?
C42 C37 C36 119.6(9) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(11) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(11) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 118.0(11) . . ?
C39 C40 C43 122.3(11) . . ?
C41 C40 C43 119.7(11) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(11) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.3(10) . . ?
C41 C42 H42 119.4 . . ?
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 . . ?
C45 C44 C36 121.1(10) . . ?
C45 C44 C49 119.5(11) . . ?
C49 C44 C36 119.2(10) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(12) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(12) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C50 121.1(12) . . ?
C48 C47 C46 117.0(12) . . ?
C48 C47 C50 121.9(12) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.7(12) . . ?
C49 C48 H48 118.6 . . ?
C44 C49 H49 121.0 . . ?
C48 C49 C44 118.0(12) . . ?
C48 C49 H49 121.0 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_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 -0.041 0.250 304.9 60.8 ?
2 0.000 0.041 0.750 304.9 60.8 ?
3 0.240 0.342 0.522 8.9 0.0 ?
4 0.240 0.658 0.022 8.9 0.0 ?
5 0.260 0.158 0.477 8.9 0.0 ?
6 0.260 0.842 0.977 8.9 0.0 ?
7 0.500 0.459 0.250 304.9 60.8 ?
8 0.500 0.541 0.750 304.9 60.8 ?
9 0.740 0.158 0.022 8.9 0.0 ?
10 0.740 0.842 0.522 8.9 0.0 ?
11 0.760 0.342 0.977 8.9 0.0 ?
12 0.760 0.658 0.477 8.9 0.0 ?

_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.694
