# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2089548'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_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         'C25 H51 Cl O P Si4 U'
_chemical_formula_sum            'C25 H51 Cl O P Si4 U'
_chemical_formula_weight         784.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1Si1U1P1O1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5325(3)
_cell_length_b                   12.6083(3)
_cell_length_c                   30.1952(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.176(2)
_cell_angle_gamma                90
_cell_volume                     4006.94(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11836
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.5930
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   0.343
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    13.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28157
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.707
_diffrn_reflns_theta_min         3.800
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -57.00   0.50    0.56    --  -47.70 134.00 -26.00   50
  2  ω   -116.00 -91.00   0.50    0.56    --  -47.70-135.00  86.00   50
  3  ω    -99.00 -74.00   0.50    0.56    --  -47.70-134.00 -94.00   50
  4  ω     24.00  93.00   0.50    0.56    --   47.70-134.00 -94.00  138
  5  ω     71.00  96.00   0.50    0.56    --   47.70 134.00 -26.00   50
  6  ω     37.00  62.00   0.50    0.56    --   47.70-135.00  86.00   50
  7  ω   -144.00 -95.00   0.50    1.00    -- -102.00-135.00  86.00   98
  8  ω   -101.00 -76.00   0.50    1.00    -- -102.00 135.00 152.00   50
  9  ω   -123.00 -77.00   0.50    1.00    -- -102.00 134.00 -26.00   92
 10  ω     54.00  79.00   0.50    1.00    --  104.75-135.00  86.00   50
 11  ω     99.00 124.00   0.50    1.00    --  104.75 135.00 152.00   50
 12  ω     54.00  79.00   0.50    1.00    --  104.75-134.00 -94.00   50
 13  ω   -119.00 -73.00   0.50    0.56    --  -47.70-125.00-150.00   92
 14  ω    -24.00  58.00   0.50    0.56    --   47.70 -37.00 -60.00  164
 15  ω     36.00  75.00   0.50    0.56    --   47.70  37.00  90.00   78
 16  ω     81.00 118.00   0.50    0.56    --   47.70  37.00  90.00   74
 17  ω   -115.00 -52.00   0.50    1.00    -- -102.00 125.00-150.00  126
 18  ω   -175.00 -88.00   0.50    1.00    -- -102.00 -15.00  60.00  174
 19  ω     47.00 108.00   0.50    1.00    --  104.75 -94.00  60.00  122
 20  ω     64.00  99.00   0.50    1.00    --  104.75 -94.00-180.00   70
 21  ω    121.00 176.00   0.50    1.00    --  104.75  45.00 -30.00  110
 22  ω     41.00 114.00   0.50    1.00    --  104.75 -45.00-150.00  146
 23  ω     34.00 118.00   0.50    1.00    --  104.75 -30.00  30.00  168
;
_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      0.1252483000
_diffrn_orient_matrix_UB_12      0.0611450000
_diffrn_orient_matrix_UB_13      0.0082130000
_diffrn_orient_matrix_UB_21      0.0722306000
_diffrn_orient_matrix_UB_22      -0.1057743000
_diffrn_orient_matrix_UB_23      0.0054786000
_diffrn_orient_matrix_UB_31      0.0228533000
_diffrn_orient_matrix_UB_32      -0.0012261000
_diffrn_orient_matrix_UB_33      -0.0500922000
_diffrn_oxdiff_digest_frames     
;
019e4d2a0031bc14aaa9ee276727eec02b021024ecb
;
_diffrn_oxdiff_digest_hkl        
;
01e61a82261f21aed5794364d0c3a121ae88ca
;
_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                7202
_reflns_number_total             8002
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.911
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8002
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.102
_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)+(0.0422P)²+12.6932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0935
_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(C17A) = Uanis(C17B) = Uanis(C18A) = Uanis(C18B) = Uanis(C19A) =
Uanis(C19B)
3. Others
 Fixed Sof: C17A(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18A(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19A(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C17B(0.5)
 H17D(0.5) H17E(0.5) H17F(0.5) C18B(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
 C19B(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20A(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22A(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C21B(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
 Si3A(0.5) Si4A(0.5) Si3B(0.5) Si4B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C),
 C19A(H19A,H19B,H19C), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19D,
 H19E,H19F), C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C),
 C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6964(6) 0.5210(4) 0.31737(19) 0.0352(12) Uani 1 1 d . . . . .
C2 C 0.6597(5) 0.6229(4) 0.33175(17) 0.0320(11) Uani 1 1 d . . . . .
H2 H 0.6325 0.6775 0.3130 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6697(5) 0.6306(4) 0.37852(17) 0.0337(11) Uani 1 1 d . . . . .
C4 C 0.7168(5) 0.5304(5) 0.39369(18) 0.0349(11) Uani 1 1 d . . . . .
H4 H 0.7354 0.5121 0.4231 0.042 Uiso 1 1 calc R . . . .
C5 C 0.7305(5) 0.4640(5) 0.35666(18) 0.0373(12) Uani 1 1 d . . . . .
H5 H 0.7576 0.3938 0.3578 0.045 Uiso 1 1 calc R . . . .
C6 C 0.7243(7) 0.3307(5) 0.2557(2) 0.0501(16) Uani 1 1 d . . . . .
H6A H 0.7921 0.3028 0.2744 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.7363 0.3095 0.2256 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.6446 0.3037 0.2653 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.6040(7) 0.5360(5) 0.2197(2) 0.0478(15) Uani 1 1 d . . . . .
H7A H 0.5224 0.5051 0.2247 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.6276 0.5213 0.1900 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.5998 0.6113 0.2241 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.8847(7) 0.5257(6) 0.2442(2) 0.0567(18) Uani 1 1 d . . . . .
H8A H 0.8874 0.6017 0.2457 0.085 Uiso 1 1 calc GR . . . .
H8B H 0.9014 0.5033 0.2146 0.085 Uiso 1 1 calc GR . . . .
H8C H 0.9479 0.4965 0.2644 0.085 Uiso 1 1 calc GR . . . .
C9 C 0.7171(11) 0.8648(5) 0.3821(2) 0.080(3) Uani 1 1 d . . . . .
H9A H 0.8017 0.8473 0.3739 0.120 Uiso 1 1 calc GR . . . .
H9B H 0.7195 0.9266 0.4007 0.120 Uiso 1 1 calc GR . . . .
H9C H 0.6653 0.8789 0.3559 0.120 Uiso 1 1 calc GR . . . .
C10 C 0.7349(7) 0.7355(6) 0.46746(19) 0.0540(17) Uani 1 1 d . . . . .
H10A H 0.6941 0.6813 0.4842 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.7333 0.8012 0.4835 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.8213 0.7154 0.4629 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.4786(7) 0.7818(7) 0.4220(3) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.4317 0.7817 0.3941 0.114 Uiso 1 1 calc GR . . . .
H11B H 0.4718 0.8503 0.4356 0.114 Uiso 1 1 calc GR . . . .
H11C H 0.4444 0.7289 0.4410 0.114 Uiso 1 1 calc GR . . . .
C12 C 0.4625(5) 0.3185(5) 0.4213(2) 0.0390(13) Uani 1 1 d . . . . .
C13 C 0.3369(6) 0.3320(5) 0.40521(17) 0.0401(13) Uani 1 1 d . . . . .
H13 H 0.2925 0.2840 0.3871 0.048 Uiso 1 1 calc R . . . .
C14 C 0.2878(7) 0.4286(6) 0.4205(2) 0.0552(19) Uani 1 1 d . . . . .
C15 C 0.3841(10) 0.4744(5) 0.4470(2) 0.066(2) Uani 1 1 d . . . . .
H15 H 0.3790 0.5392 0.4616 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4894(7) 0.4075(6) 0.44803(19) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.5653 0.4197 0.4639 0.068 Uiso 1 1 calc R . . . .
C17A C 0.5594(15) 0.1110(13) 0.4603(5) 0.0490(14) Uani 0.5 1 d . . P A 1
H17A H 0.6230 0.1479 0.4779 0.074 Uiso 0.5 1 calc GR . P A 1
H17B H 0.5874 0.0399 0.4549 0.074 Uiso 0.5 1 calc GR . P A 1
H17C H 0.4815 0.1092 0.4758 0.074 Uiso 0.5 1 calc GR . P A 1
C18A C 0.4203(14) 0.1015(10) 0.3693(4) 0.0490(14) Uani 0.5 1 d . . P A 1
H18A H 0.3398 0.0958 0.3829 0.074 Uiso 0.5 1 calc GR . P A 1
H18B H 0.4550 0.0319 0.3652 0.074 Uiso 0.5 1 calc GR . P A 1
H18C H 0.4090 0.1358 0.3410 0.074 Uiso 0.5 1 calc GR . P A 1
C19A C 0.6855(14) 0.1898(11) 0.3783(4) 0.0490(14) Uani 0.5 1 d . . P A 1
H19A H 0.6729 0.2235 0.3499 0.074 Uiso 0.5 1 calc GR . P A 1
H19B H 0.7185 0.1196 0.3742 0.074 Uiso 0.5 1 calc GR . P A 1
H19C H 0.7446 0.2305 0.3963 0.074 Uiso 0.5 1 calc GR . P A 1
C17B C 0.5114(15) 0.0960(13) 0.4550(5) 0.0490(14) Uani 0.5 1 d . . P B 2
H17D H 0.4882 0.1185 0.4839 0.074 Uiso 0.5 1 calc GR . P B 2
H17E H 0.5728 0.0399 0.4577 0.074 Uiso 0.5 1 calc GR . P B 2
H17F H 0.4373 0.0709 0.4387 0.074 Uiso 0.5 1 calc GR . P B 2
C18B C 0.6034(15) 0.1676(11) 0.3655(4) 0.0490(14) Uani 0.5 1 d . . P B 2
H18D H 0.5232 0.1448 0.3527 0.074 Uiso 0.5 1 calc GR . P B 2
H18E H 0.6628 0.1098 0.3652 0.074 Uiso 0.5 1 calc GR . P B 2
H18F H 0.6352 0.2257 0.3486 0.074 Uiso 0.5 1 calc GR . P B 2
C19B C 0.7354(13) 0.2516(10) 0.4517(4) 0.0490(14) Uani 0.5 1 d . . P B 2
H19D H 0.7695 0.3110 0.4362 0.074 Uiso 0.5 1 calc GR . P B 2
H19E H 0.7940 0.1934 0.4510 0.074 Uiso 0.5 1 calc GR . P B 2
H19F H 0.7220 0.2712 0.4818 0.074 Uiso 0.5 1 calc GR . P B 2
C20A C 0.0708(12) 0.4174(13) 0.3436(4) 0.047(3) Uani 0.5 1 d . . P C 1
H20A H 0.1315 0.4536 0.3261 0.071 Uiso 0.5 1 calc GR . P C 1
H20B H -0.0132 0.4417 0.3354 0.071 Uiso 0.5 1 calc GR . P C 1
H20C H 0.0764 0.3424 0.3384 0.071 Uiso 0.5 1 calc GR . P C 1
C21A C 0.0030(11) 0.3605(10) 0.4382(4) 0.041(3) Uani 0.5 1 d . . P C 1
H21A H 0.0042 0.2889 0.4274 0.062 Uiso 0.5 1 calc GR . P C 1
H21B H -0.0826 0.3869 0.4365 0.062 Uiso 0.5 1 calc GR . P C 1
H21C H 0.0346 0.3619 0.4684 0.062 Uiso 0.5 1 calc GR . P C 1
C22A C 0.0767(14) 0.5889(11) 0.4170(4) 0.050(3) Uani 0.5 1 d . . P C 1
H22A H 0.0782 0.5981 0.4486 0.075 Uiso 0.5 1 calc GR . P C 1
H22B H -0.0047 0.6102 0.4046 0.075 Uiso 0.5 1 calc GR . P C 1
H22C H 0.1419 0.6316 0.4046 0.075 Uiso 0.5 1 calc GR . P C 1
C20B C 0.0636(12) 0.4782(14) 0.3651(4) 0.051(4) Uani 0.5 1 d . . P D 2
H20D H 0.1145 0.5096 0.3429 0.076 Uiso 0.5 1 calc GR . P D 2
H20E H -0.0197 0.5092 0.3636 0.076 Uiso 0.5 1 calc GR . P D 2
H20F H 0.0570 0.4032 0.3600 0.076 Uiso 0.5 1 calc GR . P D 2
C21B C 0.0402(12) 0.4391(14) 0.4639(4) 0.054(4) Uani 0.5 1 d . . P D 2
H21D H 0.0423 0.3635 0.4602 0.081 Uiso 0.5 1 calc GR . P D 2
H21E H -0.0458 0.4637 0.4601 0.081 Uiso 0.5 1 calc GR . P D 2
H21F H 0.0728 0.4572 0.4930 0.081 Uiso 0.5 1 calc GR . P D 2
C22B C 0.1514(14) 0.6467(12) 0.4351(5) 0.056(4) Uani 0.5 1 d . . P D 2
H22D H 0.1820 0.6553 0.4652 0.084 Uiso 0.5 1 calc GR . P D 2
H22E H 0.0690 0.6787 0.4314 0.084 Uiso 0.5 1 calc GR . P D 2
H22F H 0.2091 0.6803 0.4156 0.084 Uiso 0.5 1 calc GR . P D 2
C23 C 0.2378(7) 0.6197(5) 0.2511(2) 0.0522(16) Uani 1 1 d . . . . .
H23A H 0.1762 0.5659 0.2571 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.3140 0.5869 0.2412 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.2041 0.6663 0.2284 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.1280(8) 0.7459(7) 0.3180(2) 0.070(2) Uani 1 1 d . . . . .
H24A H 0.0868 0.7843 0.2941 0.106 Uiso 1 1 calc GR . . . .
H24B H 0.1441 0.7928 0.3426 0.106 Uiso 1 1 calc GR . . . .
H24C H 0.0742 0.6889 0.3269 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.3723(8) 0.8013(6) 0.2850(3) 0.071(2) Uani 1 1 d . . . . .
H25A H 0.4528 0.7743 0.2763 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.3851 0.8483 0.3098 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.3323 0.8392 0.2607 0.107 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.39791(14) 0.36967(11) 0.29238(4) 0.0409(3) Uani 1 1 d . . . . .
O1 O 0.3384(3) 0.6260(3) 0.33585(12) 0.0350(8) Uani 1 1 d . . . . .
P1 P 0.27320(14) 0.69372(12) 0.30037(5) 0.0366(3) Uani 1 1 d . . . . .
Si1 Si 0.72416(16) 0.47826(13) 0.25930(5) 0.0375(3) Uani 1 1 d . . . . .
Si2 Si 0.64897(16) 0.75185(12) 0.41271(5) 0.0356(3) Uani 1 1 d . . . . .
Si3A Si 0.5324(4) 0.1817(3) 0.40581(12) 0.0366(7) Uani 0.5 1 d . . P A 1
Si4A Si 0.1053(3) 0.4454(3) 0.40360(11) 0.0361(7) Uani 0.5 1 d . . P C 1
Si3B Si 0.5821(3) 0.2116(2) 0.42453(11) 0.0308(6) Uani 0.5 1 d . . P B 2
Si4B Si 0.1400(3) 0.5029(3) 0.42163(12) 0.0412(8) Uani 0.5 1 d . . P D 2
U1 U 0.47196(2) 0.48870(2) 0.36264(2) 0.02585(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(7) . ?
C1 C5 1.421(8) . ?
C1 Si1 1.868(6) . ?
C1 U1 2.805(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(7) . ?
C2 U1 2.789(5) . ?
C3 C4 1.426(8) . ?
C3 Si2 1.862(6) . ?
C3 U1 2.774(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(8) . ?
C4 U1 2.761(5) . ?
C5 H5 0.9300 . ?
C5 U1 2.754(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.864(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.856(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.867(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.857(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.866(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.866(8) . ?
C12 C13 1.403(8) . ?
C12 C16 1.403(9) . ?
C12 Si3A 1.940(7) . ?
C12 Si3B 1.846(6) . ?
C12 U1 2.787(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(9) . ?
C13 U1 2.778(5) . ?
C14 C15 1.394(12) . ?
C14 Si4A 1.980(8) . ?
C14 Si4B 1.818(7) . ?
C14 U1 2.765(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(12) . ?
C15 U1 2.748(7) . ?
C16 H16 0.9300 . ?
C16 U1 2.774(5) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17A Si3A 1.883(16) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A Si3A 1.880(14) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C19A Si3A 1.845(14) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C17B Si3B 1.891(16) . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C18B Si3B 1.888(13) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C19B Si3B 1.852(14) . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20A Si4A 1.868(13) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21A Si4A 1.867(12) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22A Si4A 1.881(14) . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C20B Si4B 1.886(13) . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C21B Si4B 1.865(13) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C22B Si4B 1.862(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 P1 1.785(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 P1 1.765(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 P1 1.783(7) . ?
Cl1 U1 2.6899(12) . ?
O1 P1 1.514(4) . ?
O1 U1 2.354(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 105.4(5) . . ?
C2 C1 Si1 127.2(4) . . ?
C2 C1 U1 74.7(3) . . ?
C5 C1 Si1 126.5(4) . . ?
C5 C1 U1 73.2(3) . . ?
Si1 C1 U1 125.5(3) . . ?
C1 C2 H2 124.5 . . ?
C1 C2 C3 111.0(5) . . ?
C1 C2 U1 76.0(3) . . ?
C3 C2 H2 124.5 . . ?
C3 C2 U1 74.7(3) . . ?
U1 C2 H2 116.6 . . ?
C2 C3 C4 105.7(5) . . ?
C2 C3 Si2 127.1(4) . . ?
C2 C3 U1 75.9(3) . . ?
C4 C3 Si2 126.6(4) . . ?
C4 C3 U1 74.6(3) . . ?
Si2 C3 U1 121.5(3) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 U1 75.6(3) . . ?
C5 C4 C3 108.4(5) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 U1 74.9(3) . . ?
U1 C4 H4 115.9 . . ?
C1 C5 H5 125.3 . . ?
C1 C5 U1 77.2(3) . . ?
C4 C5 C1 109.4(5) . . ?
C4 C5 H5 125.3 . . ?
C4 C5 U1 75.5(3) . . ?
U1 C5 H5 114.1 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 105.6(6) . . ?
C13 C12 Si3A 112.7(5) . . ?
C13 C12 Si3B 137.7(5) . . ?
C13 C12 U1 75.0(3) . . ?
C16 C12 Si3A 141.2(5) . . ?
C16 C12 Si3B 115.6(5) . . ?
C16 C12 U1 74.9(3) . . ?
Si3A C12 U1 120.5(3) . . ?
Si3B C12 U1 123.7(3) . . ?
C12 C13 H13 124.9 . . ?
C12 C13 C14 110.2(6) . . ?
C12 C13 U1 75.8(3) . . ?
C14 C13 H13 124.9 . . ?
C14 C13 U1 74.8(4) . . ?
U1 C13 H13 116.4 . . ?
C13 C14 Si4A 111.9(6) . . ?
C13 C14 Si4B 141.1(7) . . ?
C13 C14 U1 75.8(3) . . ?
C15 C14 C13 106.2(6) . . ?
C15 C14 Si4A 141.4(6) . . ?
C15 C14 Si4B 112.3(6) . . ?
C15 C14 U1 74.7(4) . . ?
Si4A C14 U1 120.4(3) . . ?
Si4B C14 U1 119.5(3) . . ?
C14 C15 H15 125.6 . . ?
C14 C15 U1 76.0(4) . . ?
C16 C15 C14 108.8(6) . . ?
C16 C15 H15 125.6 . . ?
C16 C15 U1 76.4(4) . . ?
U1 C15 H15 114.2 . . ?
C12 C16 H16 125.4 . . ?
C12 C16 U1 75.9(3) . . ?
C15 C16 C12 109.2(6) . . ?
C15 C16 H16 125.4 . . ?
C15 C16 U1 74.4(3) . . ?
U1 C16 H16 116.3 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
Si3A C17A H17A 109.5 . . ?
Si3A C17A H17B 109.5 . . ?
Si3A C17A H17C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Si3A C18A H18A 109.5 . . ?
Si3A C18A H18B 109.5 . . ?
Si3A C18A H18C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
Si3A C19A H19A 109.5 . . ?
Si3A C19A H19B 109.5 . . ?
Si3A C19A H19C 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si3B C17B H17D 109.5 . . ?
Si3B C17B H17E 109.5 . . ?
Si3B C17B H17F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Si3B C18B H18D 109.5 . . ?
Si3B C18B H18E 109.5 . . ?
Si3B C18B H18F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
Si3B C19B H19D 109.5 . . ?
Si3B C19B H19E 109.5 . . ?
Si3B C19B H19F 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Si4A C20A H20A 109.5 . . ?
Si4A C20A H20B 109.5 . . ?
Si4A C20A H20C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
Si4A C21A H21A 109.5 . . ?
Si4A C21A H21B 109.5 . . ?
Si4A C21A H21C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Si4A C22A H22A 109.5 . . ?
Si4A C22A H22B 109.5 . . ?
Si4A C22A H22C 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
Si4B C20B H20D 109.5 . . ?
Si4B C20B H20E 109.5 . . ?
Si4B C20B H20F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
Si4B C21B H21D 109.5 . . ?
Si4B C21B H21E 109.5 . . ?
Si4B C21B H21F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
Si4B C22B H22D 109.5 . . ?
Si4B C22B H22E 109.5 . . ?
Si4B C22B H22F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
P1 O1 U1 155.1(2) . . ?
C24 P1 C23 106.9(4) . . ?
C24 P1 C25 108.5(4) . . ?
C25 P1 C23 106.7(4) . . ?
O1 P1 C23 111.7(3) . . ?
O1 P1 C24 111.8(3) . . ?
O1 P1 C25 111.0(3) . . ?
C6 Si1 C1 110.1(3) . . ?
C6 Si1 C8 107.6(3) . . ?
C7 Si1 C1 111.4(3) . . ?
C7 Si1 C6 110.9(3) . . ?
C7 Si1 C8 108.6(3) . . ?
C8 Si1 C1 108.2(3) . . ?
C3 Si2 C10 109.7(3) . . ?
C3 Si2 C11 112.5(3) . . ?
C9 Si2 C3 107.3(3) . . ?
C9 Si2 C10 110.0(4) . . ?
C9 Si2 C11 108.1(5) . . ?
C10 Si2 C11 109.1(4) . . ?
C17A Si3A C12 104.8(6) . . ?
C18A Si3A C12 112.6(5) . . ?
C18A Si3A C17A 109.2(6) . . ?
C19A Si3A C12 114.0(5) . . ?
C19A Si3A C17A 108.3(7) . . ?
C19A Si3A C18A 107.8(6) . . ?
C20A Si4A C14 112.4(5) . . ?
C20A Si4A C22A 111.3(7) . . ?
C21A Si4A C14 111.7(4) . . ?
C21A Si4A C20A 109.8(6) . . ?
C21A Si4A C22A 109.3(6) . . ?
C22A Si4A C14 102.1(5) . . ?
C12 Si3B C17B 107.9(6) . . ?
C12 Si3B C18B 105.7(5) . . ?
C12 Si3B C19B 113.9(5) . . ?
C18B Si3B C17B 107.2(7) . . ?
C19B Si3B C17B 110.4(6) . . ?
C19B Si3B C18B 111.4(6) . . ?
C14 Si4B C20B 103.5(6) . . ?
C14 Si4B C21B 107.2(5) . . ?
C14 Si4B C22B 117.3(6) . . ?
C21B Si4B C20B 108.4(6) . . ?
C22B Si4B C20B 112.4(7) . . ?
C22B Si4B C21B 107.7(7) . . ?
C2 U1 C1 29.29(15) . . ?
C3 U1 C1 49.40(15) . . ?
C3 U1 C2 29.48(15) . . ?
C3 U1 C12 115.54(17) . . ?
C3 U1 C13 140.63(16) . . ?
C3 U1 C16 93.14(17) . . ?
C4 U1 C1 49.01(16) . . ?
C4 U1 C2 48.17(16) . . ?
C4 U1 C3 29.86(16) . . ?
C4 U1 C12 89.20(17) . . ?
C4 U1 C13 117.81(17) . . ?
C4 U1 C14 120.44(19) . . ?
C4 U1 C16 74.15(18) . . ?
C5 U1 C1 29.61(17) . . ?
C5 U1 C2 48.03(17) . . ?
C5 U1 C3 49.17(17) . . ?
C5 U1 C4 29.60(16) . . ?
C5 U1 C12 90.80(17) . . ?
C5 U1 C13 118.36(18) . . ?
C5 U1 C14 136.87(18) . . ?
C5 U1 C16 89.3(2) . . ?
C12 U1 C1 118.21(17) . . ?
C12 U1 C2 136.24(17) . . ?
C13 U1 C1 141.68(18) . . ?
C13 U1 C2 165.44(17) . . ?
C13 U1 C12 29.21(17) . . ?
C14 U1 C1 166.43(18) . . ?
C14 U1 C2 154.3(2) . . ?
C14 U1 C3 127.5(2) . . ?
C14 U1 C12 49.04(17) . . ?
C14 U1 C13 29.41(19) . . ?
C14 U1 C16 48.3(2) . . ?
C15 U1 C1 141.3(2) . . ?
C15 U1 C2 128.1(2) . . ?
C15 U1 C3 99.1(2) . . ?
C15 U1 C4 92.3(2) . . ?
C15 U1 C5 115.0(2) . . ?
C15 U1 C12 48.62(19) . . ?
C15 U1 C13 47.8(2) . . ?
C15 U1 C14 29.3(2) . . ?
C15 U1 C16 29.2(2) . . ?
C16 U1 C1 118.6(2) . . ?
C16 U1 C2 120.80(17) . . ?
C16 U1 C12 29.23(19) . . ?
C16 U1 C13 47.49(17) . . ?
Cl1 U1 C1 85.48(11) . . ?
Cl1 U1 C2 105.23(11) . . ?
Cl1 U1 C3 133.60(11) . . ?
Cl1 U1 C4 127.82(12) . . ?
Cl1 U1 C5 98.23(12) . . ?
Cl1 U1 C12 93.20(14) . . ?
Cl1 U1 C13 80.20(12) . . ?
Cl1 U1 C14 98.95(18) . . ?
Cl1 U1 C15 126.63(18) . . ?
Cl1 U1 C16 122.27(14) . . ?
O1 U1 C1 103.27(15) . . ?
O1 U1 C2 82.02(15) . . ?
O1 U1 C3 91.16(15) . . ?
O1 U1 C4 120.98(15) . . ?
O1 U1 C5 129.80(16) . . ?
O1 U1 C12 138.52(15) . . ?
O1 U1 C13 111.84(16) . . ?
O1 U1 C14 89.66(15) . . ?
O1 U1 C15 98.5(2) . . ?
O1 U1 C16 127.5(2) . . ?
O1 U1 Cl1 89.30(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 330.5 66.9 ?
2 0.500 0.500 0.000 330.5 66.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.121
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7
_database_code_depnum_ccdc_archive 'CCDC 2089551'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_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         '2(C31 H56 O P S Si4 U), 1.5(C6 H6)'
_chemical_formula_sum            'C71 H121 O2 P2 S2 Si8 U2'
_chemical_formula_weight         1833.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1S1P1Si1O1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   12.21870(10)
_cell_length_b                   17.1216(2)
_cell_length_c                   22.5679(2)
_cell_angle_alpha                81.9380(10)
_cell_angle_beta                 76.4210(10)
_cell_angle_gamma                71.8010(10)
_cell_volume                     4348.28(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32501
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1970
_cell_measurement_theta_min      3.2110
_shelx_estimated_absorpt_T_max   0.255
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    12.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18931
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1842
_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  0.0662
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60961
_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         76.402
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    133.00 159.00   0.50    0.05    --  104.75  15.00  90.00   52
  2  ω     91.00 131.00   0.50    0.05    --  104.75  15.00  90.00   80
  3  ω    103.00 172.00   0.50    0.05    --  104.75  15.00-150.00  138
  4  ω    149.00 177.00   0.50    0.05    --  104.75 125.00-150.00   56
  5  ω     84.00 136.00   0.50    0.05    --  104.75 125.00-150.00  104
  6  ω     77.00 102.00   0.50    0.05    --  104.75 125.00 -30.00   50
  7  ω    124.00 150.00   0.50    0.05    --  104.75 125.00 -30.00   52
  8  ω     80.00 168.00   0.50    0.05    --  104.75  81.00 -87.00  176
  9  ω     54.00  98.00   0.50    0.05    --   46.95  81.00 -87.00   88
 10  ω     37.00  70.00   0.50    0.05    --  104.75 -61.00 -30.00   66
 11  ω     32.00  58.00   0.50    0.05    --  104.75 -61.00 -60.00   52
 12  ω     35.00 106.00   0.50    0.05    --  104.75 -77.00 -30.00  142
 13  ω     33.00  73.00   0.50    0.05    --  104.75 -61.00  60.00   80
 14  ω    -24.00  18.00   0.50    0.05    --   46.95 -19.00 150.00   84
 15  ω     63.00 129.00   0.50    0.05    --  104.75 -81.00 149.00  132
 16  ω     76.00 115.00   0.50    0.05    --  104.75-125.00  60.00   78
 17  ω     75.00 111.00   0.50    0.05    --  104.75-125.00   0.00   72
 18  ω     32.00  67.00   0.50    0.05    --  104.75-125.00   0.00   70
 19  ω     33.00 113.00   0.50    0.05    --  104.75-125.00 -60.00  160
 20  ω     42.00 116.00   0.50    0.05    --  104.75-125.00-120.00  148
 21  ω     62.00 100.00   0.50    0.05    --  104.75 -94.00 -90.00   76
 22  ω     22.00  94.00   0.50    0.05    --   46.95-125.00  30.00  144
 23  ω     45.00  71.00   0.50    0.05    --  104.75-125.00  60.00   52
 24  ω     89.00 116.00   0.50    0.05    --  104.75-125.00 120.00   54
 25  ω    -24.00  62.00   0.50    0.05    --   46.95 -81.00 149.00  172
 26  ω   -107.00 -29.00   0.50    0.05    -- -102.00 125.00 120.00  156
 27  ω    -95.00 -70.00   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 -30.00   72
 29  ω    -87.00 -62.00   0.50    0.05    -- -102.00  81.00 -87.00   50
 30  ω    -66.00 -41.00   0.50    0.05    -- -102.00  61.00-150.00   50
 31  ω     -5.00  24.00   0.50    0.05    --  -46.95  19.00 -90.00   58
 32  ω    -24.00  27.00   0.50    0.05    --  -46.95  19.00-180.00  102
 33  ω   -102.00 -72.00   0.50    0.05    -- -102.00  77.00-180.00   60
 34  ω    -66.00  25.00   0.50    0.05    --  -46.95  81.00 -87.00  182
 35  ω    -68.00 -31.00   0.50    0.05    -- -102.00  61.00 120.00   74
 36  ω   -120.00 -34.00   0.50    0.05    --  -46.95 -19.00 120.00  172
 37  ω   -135.00 -89.00   0.50    0.05    -- -102.00 -30.00   0.00   92
 38  ω   -169.00-143.00   0.50    0.05    -- -102.00 -30.00   0.00   52
 39  ω   -162.00 -85.00   0.50    0.05    -- -102.00 -61.00-150.00  154
 40  ω   -170.00 -73.00   0.50    0.05    -- -102.00-125.00 -60.00  194
 41  ω    -95.00 -70.00   0.50    0.05    --  -46.95 -81.00 149.00   50
 42  ω   -161.00 -83.00   0.50    0.05    -- -102.00 -81.00 149.00  156
;
_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      0.0439073000
_diffrn_orient_matrix_UB_12      -0.0612171000
_diffrn_orient_matrix_UB_13      0.0521992000
_diffrn_orient_matrix_UB_21      0.0101453000
_diffrn_orient_matrix_UB_22      0.0712657000
_diffrn_orient_matrix_UB_23      0.0311235000
_diffrn_orient_matrix_UB_31      -0.1278338000
_diffrn_orient_matrix_UB_32      0.0138601000
_diffrn_orient_matrix_UB_33      0.0355577000
_diffrn_oxdiff_digest_frames     
;
01b628db11b8503cc66477c19e9771650304102b710
;
_diffrn_oxdiff_digest_hkl        
;
01ccac46c32d6f37f49fc5fb3f6b7bcc22d833
;
_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                15289
_reflns_number_total             17572
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.248
_refine_diff_density_min         -3.512
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         17572
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.033
_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)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1013
_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(C53A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C53A) = Uanis(C53) = Uanis(C51A) = Uanis(C51) = Uanis(C52A) = Uanis(C52)
3. Others
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35), C36(H36), C44(H44), C46(H46), C47(H47), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C2(H2), C4(H4), C5(H5), C13(H13),
 C15(H15), C16(H16), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C63(H63),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
4.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C51A(H51D,H51E,H51F),
 C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F), C53(H53A,H53B,H53C), C53A(H53D,H53E,
 H53F), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.19831(2) 0.23802(2) 0.40003(2) 0.01365(5) Uani 1 1 d . . . . .
U2 U 0.73380(2) 0.73781(2) 0.11829(2) 0.01456(5) Uani 1 1 d . . . . .
S2 S 0.64647(12) 0.86940(10) 0.19265(7) 0.0389(4) Uani 1 1 d . . . . .
P2 P 0.84739(11) 0.53873(8) 0.21628(6) 0.0217(3) Uani 1 1 d . . . . .
Si5 Si 0.41129(11) 0.75452(9) 0.23825(6) 0.0221(3) Uani 1 1 d . . . . .
Si6 Si 0.66822(12) 0.57057(9) 0.02793(6) 0.0220(3) Uani 1 1 d . . . . .
Si7 Si 1.07017(11) 0.73428(9) 0.12625(6) 0.0213(3) Uani 1 1 d . . . . .
Si8 Si 0.76177(13) 0.89454(10) -0.04293(7) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.8081(3) 0.6208(2) 0.18049(16) 0.0254(8) Uani 1 1 d . . . . .
C32 C 0.4998(4) 0.7364(3) 0.1591(2) 0.0191(9) Uani 1 1 d . . . . .
C33 C 0.5607(4) 0.6568(3) 0.1390(2) 0.0185(9) Uani 1 1 d . . . . .
H33 H 0.5715 0.6083 0.1641 0.022 Uiso 1 1 calc R . . . .
C34 C 0.6027(4) 0.6617(3) 0.0749(2) 0.0212(10) Uani 1 1 d . . . . .
C35 C 0.5626(4) 0.7467(3) 0.0546(2) 0.0239(11) Uani 1 1 d . . . . .
H35 H 0.5751 0.7688 0.0144 0.029 Uiso 1 1 calc R . . . .
C36 C 0.5012(4) 0.7911(3) 0.1059(2) 0.0222(10) Uani 1 1 d . . . . .
H36 H 0.4666 0.8478 0.1051 0.027 Uiso 1 1 calc R . . . .
C37 C 0.2996(5) 0.6977(4) 0.2512(2) 0.0282(12) Uani 1 1 d . . . . .
H37A H 0.2547 0.7148 0.2195 0.042 Uiso 1 1 calc GR . . . .
H37B H 0.2479 0.7093 0.2902 0.042 Uiso 1 1 calc GR . . . .
H37C H 0.3384 0.6395 0.2506 0.042 Uiso 1 1 calc GR . . . .
C38 C 0.5053(5) 0.7116(5) 0.2964(2) 0.0401(15) Uani 1 1 d . . . . .
H38A H 0.5382 0.6531 0.2937 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.4584 0.7227 0.3365 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.5677 0.7368 0.2887 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.3349(5) 0.8666(4) 0.2447(3) 0.0423(16) Uani 1 1 d . . . . .
H39A H 0.3918 0.8969 0.2334 0.063 Uiso 1 1 calc GR . . . .
H39B H 0.2938 0.8759 0.2861 0.063 Uiso 1 1 calc GR . . . .
H39C H 0.2798 0.8848 0.2180 0.063 Uiso 1 1 calc GR . . . .
C40 C 0.6606(5) 0.6037(4) -0.0537(2) 0.0348(13) Uani 1 1 d . . . . .
H40A H 0.5802 0.6306 -0.0568 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.6908 0.5563 -0.0773 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.7067 0.6412 -0.0689 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.5795(5) 0.4968(4) 0.0596(3) 0.0334(13) Uani 1 1 d . . . . .
H41A H 0.5871 0.4791 0.1011 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.6077 0.4499 0.0355 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.4983 0.5238 0.0584 0.050 Uiso 1 1 calc GR . . . .
C42 C 0.8249(5) 0.5161(4) 0.0320(3) 0.0328(13) Uani 1 1 d . . . . .
H42A H 0.8750 0.5451 0.0051 0.049 Uiso 1 1 calc GR . . . .
H42B H 0.8451 0.4610 0.0198 0.049 Uiso 1 1 calc GR . . . .
H42C H 0.8352 0.5141 0.0731 0.049 Uiso 1 1 calc GR . . . .
C43 C 0.9645(4) 0.7468(3) 0.0759(2) 0.0187(9) Uani 1 1 d . . . . .
C44 C 0.8910(4) 0.8231(3) 0.0535(2) 0.0208(10) Uani 1 1 d . . . . .
H44 H 0.8812 0.8745 0.0667 0.025 Uiso 1 1 calc R . . . .
C45 C 0.8357(4) 0.8102(3) 0.0088(2) 0.0226(10) Uani 1 1 d . . . . .
C46 C 0.8754(4) 0.7233(3) 0.0030(2) 0.0261(11) Uani 1 1 d . . . . .
H46 H 0.8539 0.6960 -0.0232 0.031 Uiso 1 1 calc R . . . .
C47 C 0.9518(4) 0.6857(3) 0.0430(2) 0.0223(10) Uani 1 1 d . . . . .
H47 H 0.9888 0.6294 0.0475 0.027 Uiso 1 1 calc R . . . .
C48 C 1.0114(5) 0.7007(3) 0.2068(2) 0.0267(11) Uani 1 1 d . . . . .
H48A H 0.9301 0.7312 0.2185 0.040 Uiso 1 1 calc GR . . . .
H48B H 1.0554 0.7108 0.2335 0.040 Uiso 1 1 calc GR . . . .
H48C H 1.0187 0.6429 0.2097 0.040 Uiso 1 1 calc GR . . . .
C49 C 1.2086(5) 0.6544(4) 0.0952(3) 0.0348(13) Uani 1 1 d . . . . .
H49A H 1.1922 0.6030 0.0957 0.052 Uiso 1 1 calc GR . . . .
H49B H 1.2655 0.6476 0.1200 0.052 Uiso 1 1 calc GR . . . .
H49C H 1.2394 0.6717 0.0540 0.052 Uiso 1 1 calc GR . . . .
C50 C 1.1000(5) 0.8349(4) 0.1260(3) 0.0325(12) Uani 1 1 d . . . . .
H50A H 1.1361 0.8506 0.0854 0.049 Uiso 1 1 calc GR . . . .
H50B H 1.1518 0.8295 0.1533 0.049 Uiso 1 1 calc GR . . . .
H50C H 1.0273 0.8764 0.1391 0.049 Uiso 1 1 calc GR . . . .
C51 C 0.8618(16) 0.9527(12) -0.0800(9) 0.0593(17) Uani 0.461(8) 1 d . U P A 1
H51A H 0.8746 0.9823 -0.0504 0.089 Uiso 0.461(8) 1 calc GR . P A 1
H51B H 0.8288 0.9911 -0.1110 0.089 Uiso 0.461(8) 1 calc GR . P A 1
H51C H 0.9353 0.9159 -0.0983 0.089 Uiso 0.461(8) 1 calc GR . P A 1
C51A C 0.8773(14) 0.9137(10) -0.1120(7) 0.0593(17) Uani 0.539(8) 1 d . U P A 2
H51D H 0.9375 0.9272 -0.0984 0.089 Uiso 0.539(8) 1 calc GR . P A 2
H51E H 0.8408 0.9586 -0.1382 0.089 Uiso 0.539(8) 1 calc GR . P A 2
H51F H 0.9116 0.8649 -0.1340 0.089 Uiso 0.539(8) 1 calc GR . P A 2
C52 C 0.6276(15) 0.9593(12) 0.0033(8) 0.0593(17) Uani 0.461(8) 1 d . U P A 1
H52A H 0.5678 0.9314 0.0130 0.089 Uiso 0.461(8) 1 calc GR . P A 1
H52B H 0.6002 1.0108 -0.0194 0.089 Uiso 0.461(8) 1 calc GR . P A 1
H52C H 0.6448 0.9694 0.0404 0.089 Uiso 0.461(8) 1 calc GR . P A 1
C52A C 0.7059(14) 0.9944(10) -0.0037(7) 0.0593(17) Uani 0.539(8) 1 d . U P A 2
H52D H 0.6419 0.9916 0.0298 0.089 Uiso 0.539(8) 1 calc GR . P A 2
H52E H 0.6792 1.0394 -0.0324 0.089 Uiso 0.539(8) 1 calc GR . P A 2
H52F H 0.7684 1.0028 0.0113 0.089 Uiso 0.539(8) 1 calc GR . P A 2
C53 C 0.7212(17) 0.8456(12) -0.0994(8) 0.0593(17) Uani 0.461(8) 1 d . U P A 1
H53A H 0.7901 0.8066 -0.1199 0.089 Uiso 0.461(8) 1 calc GR . P A 1
H53B H 0.6882 0.8871 -0.1287 0.089 Uiso 0.461(8) 1 calc GR . P A 1
H53C H 0.6644 0.8176 -0.0788 0.089 Uiso 0.461(8) 1 calc GR . P A 1
C53A C 0.6445(14) 0.8800(10) -0.0760(7) 0.0593(17) Uani 0.539(8) 1 d . U P A 2
H53D H 0.6714 0.8272 -0.0929 0.089 Uiso 0.539(8) 1 calc GR . P A 2
H53E H 0.6259 0.9226 -0.1077 0.089 Uiso 0.539(8) 1 calc GR . P A 2
H53F H 0.5754 0.8825 -0.0446 0.089 Uiso 0.539(8) 1 calc GR . P A 2
C54 C 0.7483(5) 0.9148(3) 0.2063(2) 0.0261(11) Uani 1 1 d . . . . .
C55 C 0.7713(5) 0.9834(4) 0.1689(2) 0.0284(12) Uani 1 1 d . . . . .
H55 H 0.7384 1.0013 0.1344 0.034 Uiso 1 1 calc R . . . .
C56 C 0.8423(5) 1.0244(4) 0.1830(2) 0.0314(12) Uani 1 1 d . . . . .
H56 H 0.8551 1.0703 0.1583 0.038 Uiso 1 1 calc R . . . .
C57 C 0.8939(5) 0.9983(4) 0.2327(3) 0.0354(14) Uani 1 1 d . . . . .
H57 H 0.9424 1.0258 0.2414 0.043 Uiso 1 1 calc R . . . .
C58 C 0.8736(6) 0.9311(4) 0.2699(3) 0.0407(15) Uani 1 1 d . . . . .
H58 H 0.9091 0.9127 0.3035 0.049 Uiso 1 1 calc R . . . .
C59 C 0.8003(5) 0.8909(4) 0.2571(2) 0.0325(13) Uani 1 1 d . . . . .
H59 H 0.7854 0.8467 0.2833 0.039 Uiso 1 1 calc R . . . .
C60 C 0.8484(5) 0.5529(4) 0.2930(2) 0.0305(12) Uani 1 1 d . . . . .
H60A H 0.8955 0.5887 0.2927 0.046 Uiso 1 1 calc GR . . . .
H60B H 0.8809 0.5005 0.3134 0.046 Uiso 1 1 calc GR . . . .
H60C H 0.7694 0.5772 0.3142 0.046 Uiso 1 1 calc GR . . . .
C61 C 0.9911(5) 0.4793(4) 0.1808(2) 0.0291(12) Uani 1 1 d . . . . .
H61A H 0.9886 0.4647 0.1417 0.044 Uiso 1 1 calc GR . . . .
H61B H 1.0166 0.4301 0.2063 0.044 Uiso 1 1 calc GR . . . .
H61C H 1.0453 0.5112 0.1755 0.044 Uiso 1 1 calc GR . . . .
C62 C 0.7511(5) 0.4776(3) 0.2207(3) 0.0302(12) Uani 1 1 d . . . . .
H62A H 0.6745 0.5048 0.2431 0.045 Uiso 1 1 calc GR . . . .
H62B H 0.7814 0.4248 0.2411 0.045 Uiso 1 1 calc GR . . . .
H62C H 0.7457 0.4703 0.1802 0.045 Uiso 1 1 calc GR . . . .
S1 S 0.05074(11) 0.33989(8) 0.32533(6) 0.0278(3) Uani 1 1 d . . . . .
P1 P 0.45036(11) 0.07931(8) 0.30430(5) 0.0203(2) Uani 1 1 d . . . . .
Si1 Si -0.06758(12) 0.31720(9) 0.54685(6) 0.0223(3) Uani 1 1 d . . . . .
Si2 Si 0.05410(11) 0.05116(8) 0.38827(6) 0.0192(3) Uani 1 1 d . . . . .
Si3 Si 0.33371(11) 0.40693(8) 0.27996(6) 0.0206(3) Uani 1 1 d . . . . .
Si4 Si 0.43560(12) 0.21803(9) 0.50732(6) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.3454(3) 0.1403(2) 0.33953(15) 0.0232(7) Uani 1 1 d . . . . .
C1 C 0.0264(4) 0.2267(3) 0.5034(2) 0.0191(10) Uani 1 1 d . . . . .
C2 C -0.0056(4) 0.1968(3) 0.4561(2) 0.0183(10) Uani 1 1 d . . . . .
H2 H -0.0708 0.2239 0.4388 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0750(4) 0.1202(3) 0.4391(2) 0.0189(10) Uani 1 1 d . . . . .
C4 C 0.1610(4) 0.1026(3) 0.4759(2) 0.0198(10) Uani 1 1 d . . . . .
H4 H 0.2260 0.0562 0.4745 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1317(4) 0.1669(3) 0.5148(2) 0.0230(10) Uani 1 1 d . . . . .
H5 H 0.1742 0.1697 0.5432 0.028 Uiso 1 1 calc R . . . .
C6 C -0.0060(5) 0.3196(4) 0.6143(2) 0.0381(14) Uani 1 1 d . . . . .
H6A H -0.0034 0.2695 0.6398 0.057 Uiso 1 1 calc GR . . . .
H6B H -0.0549 0.3657 0.6372 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.0721 0.3249 0.6008 0.057 Uiso 1 1 calc GR . . . .
C7 C -0.0839(5) 0.4174(3) 0.4994(3) 0.0309(12) Uani 1 1 d . . . . .
H7A H -0.0151 0.4350 0.4956 0.046 Uiso 1 1 calc GR . . . .
H7B H -0.1519 0.4583 0.5187 0.046 Uiso 1 1 calc GR . . . .
H7C H -0.0932 0.4104 0.4596 0.046 Uiso 1 1 calc GR . . . .
C8 C -0.2186(5) 0.3050(4) 0.5726(3) 0.0346(13) Uani 1 1 d . . . . .
H8A H -0.2502 0.3045 0.5376 0.052 Uiso 1 1 calc GR . . . .
H8B H -0.2684 0.3501 0.5962 0.052 Uiso 1 1 calc GR . . . .
H8C H -0.2149 0.2541 0.5972 0.052 Uiso 1 1 calc GR . . . .
C9 C -0.1076(5) 0.0739(4) 0.3935(2) 0.0298(12) Uani 1 1 d . . . . .
H9A H -0.1459 0.0681 0.4355 0.045 Uiso 1 1 calc GR . . . .
H9B H -0.1215 0.0361 0.3705 0.045 Uiso 1 1 calc GR . . . .
H9C H -0.1385 0.1293 0.3771 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.1181(5) -0.0586(3) 0.4152(2) 0.0280(11) Uani 1 1 d . . . . .
H10A H 0.2006 -0.0691 0.4136 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.1073 -0.0945 0.3893 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.0792 -0.0687 0.4565 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.1281(5) 0.0669(3) 0.3067(2) 0.0244(11) Uani 1 1 d . . . . .
H11A H 0.1036 0.1243 0.2935 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.1068 0.0355 0.2816 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.2119 0.0490 0.3034 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.3119(4) 0.3613(3) 0.3602(2) 0.0176(9) Uani 1 1 d . . . . .
C13 C 0.3925(4) 0.2964(3) 0.3875(2) 0.0165(9) Uani 1 1 d . . . . .
H13 H 0.4634 0.2640 0.3663 0.020 Uiso 1 1 calc R . . . .
C14 C 0.3508(4) 0.2871(3) 0.4514(2) 0.0194(9) Uani 1 1 d . . . . .
C15 C 0.2404(4) 0.3486(3) 0.4643(2) 0.0211(10) Uani 1 1 d . . . . .
H15 H 0.1920 0.3576 0.5027 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2165(4) 0.3936(3) 0.4091(2) 0.0211(10) Uani 1 1 d . . . . .
H16 H 0.1497 0.4371 0.4051 0.025 Uiso 1 1 calc R . . . .
C17 C 0.3564(5) 0.3276(4) 0.2255(2) 0.0334(13) Uani 1 1 d . . . . .
H17A H 0.4213 0.2808 0.2324 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.3731 0.3507 0.1843 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.2865 0.3106 0.2318 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.4671(5) 0.4440(4) 0.2644(3) 0.0349(14) Uani 1 1 d . . . . .
H18A H 0.4573 0.4829 0.2934 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.4775 0.4702 0.2238 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.5351 0.3981 0.2681 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.2062(4) 0.4974(3) 0.2694(2) 0.0264(11) Uani 1 1 d . . . . .
H19A H 0.1362 0.4801 0.2771 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.2197 0.5214 0.2283 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.1966 0.5375 0.2974 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.5811(5) 0.2371(4) 0.4963(3) 0.0409(15) Uani 1 1 d . . . . .
H20A H 0.6261 0.2226 0.4564 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.6227 0.2043 0.5267 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.5697 0.2944 0.5001 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.3523(5) 0.2392(4) 0.5874(2) 0.0338(13) Uani 1 1 d . . . . .
H21A H 0.3401 0.2957 0.5940 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.3967 0.2039 0.6159 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.2776 0.2287 0.5934 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.4654(6) 0.1066(4) 0.4952(3) 0.0361(13) Uani 1 1 d . . . . .
H22A H 0.3968 0.0893 0.5138 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.5304 0.0740 0.5133 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.4841 0.0995 0.4521 0.054 Uiso 1 1 calc GR . . . .
C23 C -0.0631(4) 0.3065(3) 0.3117(2) 0.0255(11) Uani 1 1 d . . . . .
C24 C -0.0496(6) 0.2636(4) 0.2611(3) 0.0429(15) Uani 1 1 d . . . . .
H24 H 0.0231 0.2487 0.2345 0.051 Uiso 1 1 calc R . . . .
C25 C -0.1460(9) 0.2427(4) 0.2500(4) 0.065(2) Uani 1 1 d . . . . .
H25 H -0.1367 0.2140 0.2162 0.078 Uiso 1 1 calc R . . . .
C26 C -0.2531(7) 0.2649(5) 0.2891(5) 0.062(2) Uani 1 1 d . . . . .
H26 H -0.3160 0.2505 0.2820 0.075 Uiso 1 1 calc R . . . .
C27 C -0.2684(6) 0.3078(5) 0.3384(4) 0.052(2) Uani 1 1 d . . . . .
H27 H -0.3421 0.3238 0.3639 0.062 Uiso 1 1 calc R . . . .
C28 C -0.1756(5) 0.3275(4) 0.3505(3) 0.0335(13) Uani 1 1 d . . . . .
H28 H -0.1870 0.3552 0.3851 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5846(5) 0.1020(4) 0.3018(3) 0.0321(12) Uani 1 1 d . . . . .
H29A H 0.5830 0.1543 0.2796 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.6497 0.0598 0.2819 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.5932 0.1042 0.3427 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.4377(5) 0.0800(4) 0.2272(2) 0.0295(12) Uani 1 1 d . . . . .
H30A H 0.3648 0.0701 0.2266 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.5022 0.0376 0.2071 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.4392 0.1327 0.2064 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.4660(5) -0.0228(3) 0.3384(2) 0.0322(12) Uani 1 1 d . . . . .
H31A H 0.4866 -0.0269 0.3775 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.5268 -0.0609 0.3125 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.3931 -0.0356 0.3437 0.048 Uiso 1 1 calc GR . . . .
C63 C 0.6858(7) 1.1717(6) 0.0648(4) 0.062(2) Uani 1 1 d . . . . .
H63 H 0.6567 1.1352 0.0507 0.075 Uiso 1 1 calc R . . . .
C64 C 0.8033(8) 1.1692(5) 0.0451(3) 0.060(2) Uani 1 1 d . . . . .
H64 H 0.8535 1.1308 0.0180 0.072 Uiso 1 1 calc R . . . .
C65 C 0.8446(6) 1.2241(5) 0.0660(3) 0.0440(17) Uani 1 1 d . . . . .
H65 H 0.9232 1.2229 0.0537 0.053 Uiso 1 1 calc R . . . .
C66 C 0.7686(6) 1.2806(4) 0.1053(3) 0.0501(18) Uani 1 1 d . . . . .
H66 H 0.7954 1.3188 0.1188 0.060 Uiso 1 1 calc R . . . .
C67 C 0.6545(7) 1.2813(5) 0.1245(4) 0.067(3) Uani 1 1 d . . . . .
H67 H 0.6047 1.3195 0.1517 0.080 Uiso 1 1 calc R . . . .
C68 C 0.6120(6) 1.2287(5) 0.1055(4) 0.060(2) Uani 1 1 d . . . . .
H68 H 0.5335 1.2301 0.1194 0.072 Uiso 1 1 calc R . . . .
C69 C 0.4549(6) 0.5029(4) 0.5626(4) 0.0488(17) Uani 1 1 d . . . . .
H69 H 0.4246 0.5055 0.6044 0.059 Uiso 1 1 calc R . . . .
C70 C 0.4002(6) 0.4756(4) 0.5256(4) 0.0486(17) Uani 1 1 d . . . . .
H70 H 0.3337 0.4586 0.5427 0.058 Uiso 1 1 calc R . . . .
C71 C 0.4439(6) 0.4736(4) 0.4641(4) 0.0494(18) Uani 1 1 d . . . . .
H71 H 0.4055 0.4563 0.4396 0.059 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 2.7882(12) . ?
U1 O1 2.346(3) . ?
U1 C1 2.777(4) . ?
U1 C2 2.771(4) . ?
U1 C3 2.809(5) . ?
U1 C4 2.774(5) . ?
U1 C5 2.756(5) . ?
U1 C12 2.811(4) . ?
U1 C13 2.791(4) . ?
U1 C14 2.791(5) . ?
U1 C15 2.771(5) . ?
U1 C16 2.780(5) . ?
U2 S2 2.7837(13) . ?
U2 O2 2.342(3) . ?
U2 C32 2.797(5) . ?
U2 C33 2.793(5) . ?
U2 C34 2.761(5) . ?
U2 C35 2.759(5) . ?
U2 C36 2.769(5) . ?
U2 C43 2.801(4) . ?
U2 C44 2.793(4) . ?
U2 C45 2.802(4) . ?
U2 C46 2.761(5) . ?
U2 C47 2.756(5) . ?
S2 C54 1.760(6) . ?
P2 O2 1.516(4) . ?
P2 C60 1.785(6) . ?
P2 C61 1.793(5) . ?
P2 C62 1.781(5) . ?
Si5 C32 1.870(5) . ?
Si5 C37 1.860(5) . ?
Si5 C38 1.868(6) . ?
Si5 C39 1.863(6) . ?
Si6 C34 1.866(5) . ?
Si6 C40 1.864(6) . ?
Si6 C41 1.875(6) . ?
Si6 C42 1.867(6) . ?
Si7 C43 1.857(5) . ?
Si7 C48 1.872(5) . ?
Si7 C49 1.868(6) . ?
Si7 C50 1.868(6) . ?
Si8 C45 1.864(5) . ?
Si8 C51 1.798(18) . ?
Si8 C51A 1.908(15) . ?
Si8 C52 1.841(18) . ?
Si8 C52A 1.893(17) . ?
Si8 C53 1.85(2) . ?
Si8 C53A 1.858(16) . ?
C32 C33 1.414(7) . ?
C32 C36 1.415(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.416(6) . ?
C34 C35 1.429(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.401(7) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.437(7) . ?
C43 C47 1.431(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.413(7) . ?
C45 C46 1.428(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.399(8) . ?
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 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54 C55 1.409(8) . ?
C54 C59 1.392(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.385(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.368(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.386(9) . ?
C59 H59 0.9300 . ?
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 . ?
S1 C23 1.762(5) . ?
P1 O1 1.512(3) . ?
P1 C29 1.787(6) . ?
P1 C30 1.781(5) . ?
P1 C31 1.779(6) . ?
Si1 C1 1.862(5) . ?
Si1 C6 1.861(6) . ?
Si1 C7 1.871(6) . ?
Si1 C8 1.869(6) . ?
Si2 C3 1.867(5) . ?
Si2 C9 1.869(5) . ?
Si2 C10 1.871(5) . ?
Si2 C11 1.873(5) . ?
Si3 C12 1.862(5) . ?
Si3 C17 1.872(6) . ?
Si3 C18 1.871(5) . ?
Si3 C19 1.857(5) . ?
Si4 C14 1.869(5) . ?
Si4 C20 1.861(6) . ?
Si4 C21 1.878(6) . ?
Si4 C22 1.874(6) . ?
C1 C2 1.425(6) . ?
C1 C5 1.425(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(7) . ?
C3 C4 1.423(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(7) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.412(7) . ?
C12 C16 1.429(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.417(6) . ?
C14 C15 1.425(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.394(9) . ?
C23 C28 1.414(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(9) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.389(12) . ?
C63 C68 1.386(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(12) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.356(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.331(13) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.389(11) . ?
C69 C71 1.396(10) 2_666 ?
C70 H70 0.9300 . ?
C70 C71 1.366(11) . ?
C71 C69 1.396(10) 2_666 ?
C71 H71 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 C3 97.76(11) . . ?
S1 U1 C12 79.91(10) . . ?
S1 U1 C13 108.38(10) . . ?
S1 U1 C14 124.90(10) . . ?
O1 U1 S1 107.87(9) . . ?
O1 U1 C1 133.69(14) . . ?
O1 U1 C2 116.97(13) . . ?
O1 U1 C3 88.68(13) . . ?
O1 U1 C4 84.99(13) . . ?
O1 U1 C5 110.27(14) . . ?
O1 U1 C12 93.19(13) . . ?
O1 U1 C13 78.58(13) . . ?
O1 U1 C14 95.97(13) . . ?
O1 U1 C15 124.52(13) . . ?
O1 U1 C16 122.43(13) . . ?
C1 U1 S1 97.84(11) . . ?
C1 U1 C3 49.38(14) . . ?
C1 U1 C12 129.52(14) . . ?
C1 U1 C13 128.83(14) . . ?
C1 U1 C14 99.98(14) . . ?
C1 U1 C16 100.30(14) . . ?
C2 U1 S1 81.84(11) . . ?
C2 U1 C1 29.77(13) . . ?
C2 U1 C3 29.30(14) . . ?
C2 U1 C4 48.17(14) . . ?
C2 U1 C12 148.40(14) . . ?
C2 U1 C13 158.60(13) . . ?
C2 U1 C14 129.58(14) . . ?
C2 U1 C16 120.43(14) . . ?
C3 U1 C12 177.37(14) . . ?
C4 U1 S1 126.75(11) . . ?
C4 U1 C1 49.07(14) . . ?
C4 U1 C3 29.53(14) . . ?
C4 U1 C12 152.52(14) . . ?
C4 U1 C13 124.86(14) . . ?
C4 U1 C14 103.68(14) . . ?
C4 U1 C16 139.08(14) . . ?
C5 U1 S1 127.08(11) . . ?
C5 U1 C1 29.84(15) . . ?
C5 U1 C2 48.49(15) . . ?
C5 U1 C3 48.96(14) . . ?
C5 U1 C4 29.53(14) . . ?
C5 U1 C12 131.72(15) . . ?
C5 U1 C13 114.00(15) . . ?
C5 U1 C14 85.83(15) . . ?
C5 U1 C15 83.76(15) . . ?
C5 U1 C16 110.08(15) . . ?
C13 U1 C3 153.34(14) . . ?
C13 U1 C12 29.20(14) . . ?
C14 U1 C3 132.51(14) . . ?
C14 U1 C12 49.14(13) . . ?
C14 U1 C13 29.40(13) . . ?
C15 U1 S1 103.22(11) . . ?
C15 U1 C1 83.95(14) . . ?
C15 U1 C2 111.99(13) . . ?
C15 U1 C3 131.05(13) . . ?
C15 U1 C4 110.94(14) . . ?
C15 U1 C12 48.91(13) . . ?
C15 U1 C13 48.12(13) . . ?
C15 U1 C14 29.68(14) . . ?
C15 U1 C16 29.47(14) . . ?
C16 U1 S1 76.82(11) . . ?
C16 U1 C3 148.75(13) . . ?
C16 U1 C12 29.62(13) . . ?
C16 U1 C13 47.97(14) . . ?
C16 U1 C14 48.87(14) . . ?
S2 U2 C32 79.14(11) . . ?
S2 U2 C33 106.74(10) . . ?
S2 U2 C43 99.20(10) . . ?
S2 U2 C44 85.15(11) . . ?
S2 U2 C45 101.82(11) . . ?
O2 U2 S2 106.43(10) . . ?
O2 U2 C32 94.22(13) . . ?
O2 U2 C33 77.28(13) . . ?
O2 U2 C34 92.68(14) . . ?
O2 U2 C35 122.08(14) . . ?
O2 U2 C36 122.68(13) . . ?
O2 U2 C43 88.15(13) . . ?
O2 U2 C44 117.34(13) . . ?
O2 U2 C45 132.43(14) . . ?
O2 U2 C46 108.37(14) . . ?
O2 U2 C47 83.59(14) . . ?
C32 U2 C43 177.41(14) . . ?
C32 U2 C45 128.57(14) . . ?
C33 U2 C32 29.29(14) . . ?
C33 U2 C43 152.91(14) . . ?
C33 U2 C45 129.12(14) . . ?
C34 U2 S2 126.45(10) . . ?
C34 U2 C32 49.35(13) . . ?
C34 U2 C33 29.53(13) . . ?
C34 U2 C36 48.95(15) . . ?
C34 U2 C43 131.66(14) . . ?
C34 U2 C44 129.34(14) . . ?
C34 U2 C45 100.38(15) . . ?
C34 U2 C46 85.41(15) . . ?
C35 U2 S2 106.96(11) . . ?
C35 U2 C32 48.94(13) . . ?
C35 U2 C33 48.34(14) . . ?
C35 U2 C34 30.01(16) . . ?
C35 U2 C36 29.36(15) . . ?
C35 U2 C43 130.29(14) . . ?
C35 U2 C44 111.41(15) . . ?
C35 U2 C45 83.51(15) . . ?
C35 U2 C46 82.36(15) . . ?
C36 U2 S2 79.59(12) . . ?
C36 U2 C32 29.45(14) . . ?
C36 U2 C33 47.89(14) . . ?
C36 U2 C43 148.47(14) . . ?
C36 U2 C44 119.97(15) . . ?
C36 U2 C45 99.36(15) . . ?
C43 U2 C45 49.67(14) . . ?
C44 U2 C32 147.71(15) . . ?
C44 U2 C33 158.39(14) . . ?
C44 U2 C43 29.76(15) . . ?
C44 U2 C45 29.27(14) . . ?
C46 U2 S2 130.77(12) . . ?
C46 U2 C32 130.66(15) . . ?
C46 U2 C33 114.06(15) . . ?
C46 U2 C36 108.34(15) . . ?
C46 U2 C43 49.16(15) . . ?
C46 U2 C44 48.02(15) . . ?
C46 U2 C45 29.75(16) . . ?
C47 U2 S2 128.78(11) . . ?
C47 U2 C32 151.53(14) . . ?
C47 U2 C33 124.38(14) . . ?
C47 U2 C34 102.28(14) . . ?
C47 U2 C35 109.02(14) . . ?
C47 U2 C36 137.02(15) . . ?
C47 U2 C43 29.82(14) . . ?
C47 U2 C44 48.18(15) . . ?
C47 U2 C45 49.02(15) . . ?
C47 U2 C46 29.38(15) . . ?
C54 S2 U2 117.31(16) . . ?
O2 P2 C60 111.2(3) . . ?
O2 P2 C61 111.3(2) . . ?
O2 P2 C62 111.6(2) . . ?
C60 P2 C61 109.0(3) . . ?
C62 P2 C60 106.8(3) . . ?
C62 P2 C61 106.7(3) . . ?
C37 Si5 C32 107.0(2) . . ?
C37 Si5 C38 107.7(3) . . ?
C37 Si5 C39 109.2(3) . . ?
C38 Si5 C32 111.0(2) . . ?
C39 Si5 C32 109.9(3) . . ?
C39 Si5 C38 111.9(3) . . ?
C34 Si6 C41 106.5(2) . . ?
C34 Si6 C42 113.4(2) . . ?
C40 Si6 C34 109.8(3) . . ?
C40 Si6 C41 110.9(3) . . ?
C40 Si6 C42 108.3(3) . . ?
C42 Si6 C41 108.0(3) . . ?
C43 Si7 C48 111.8(2) . . ?
C43 Si7 C49 107.8(3) . . ?
C43 Si7 C50 109.1(3) . . ?
C49 Si7 C48 109.2(3) . . ?
C49 Si7 C50 110.3(3) . . ?
C50 Si7 C48 108.6(3) . . ?
C45 Si8 C51A 108.6(5) . . ?
C45 Si8 C52A 109.2(5) . . ?
C51 Si8 C45 109.0(6) . . ?
C51 Si8 C52 111.7(9) . . ?
C51 Si8 C53 111.1(8) . . ?
C52 Si8 C45 108.2(6) . . ?
C52 Si8 C53 109.5(9) . . ?
C52A Si8 C51A 104.2(7) . . ?
C53 Si8 C45 107.3(6) . . ?
C53A Si8 C45 118.9(5) . . ?
C53A Si8 C51A 104.7(7) . . ?
C53A Si8 C52A 110.1(7) . . ?
P2 O2 U2 171.6(2) . . ?
Si5 C32 U2 125.9(2) . . ?
C33 C32 U2 75.2(3) . . ?
C33 C32 Si5 123.0(4) . . ?
C33 C32 C36 105.9(4) . . ?
C36 C32 U2 74.2(3) . . ?
C36 C32 Si5 129.8(4) . . ?
U2 C33 H33 117.4 . . ?
C32 C33 U2 75.5(3) . . ?
C32 C33 H33 124.9 . . ?
C32 C33 C34 110.2(4) . . ?
C34 C33 U2 74.0(3) . . ?
C34 C33 H33 124.9 . . ?
Si6 C34 U2 123.8(2) . . ?
C33 C34 U2 76.5(3) . . ?
C33 C34 Si6 124.3(4) . . ?
C33 C34 C35 106.1(4) . . ?
C35 C34 U2 74.9(3) . . ?
C35 C34 Si6 128.4(4) . . ?
U2 C35 H35 115.4 . . ?
C34 C35 U2 75.1(3) . . ?
C34 C35 H35 126.0 . . ?
C36 C35 U2 75.7(3) . . ?
C36 C35 C34 108.1(4) . . ?
C36 C35 H35 126.0 . . ?
U2 C36 H36 115.5 . . ?
C32 C36 U2 76.4(3) . . ?
C32 C36 H36 125.2 . . ?
C35 C36 U2 74.9(3) . . ?
C35 C36 C32 109.6(5) . . ?
C35 C36 H36 125.2 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 U2 124.0(2) . . ?
C44 C43 U2 74.8(2) . . ?
C44 C43 Si7 126.8(4) . . ?
C47 C43 U2 73.3(3) . . ?
C47 C43 Si7 128.1(4) . . ?
C47 C43 C44 104.3(4) . . ?
U2 C44 H44 116.2 . . ?
C43 C44 U2 75.5(3) . . ?
C43 C44 H44 124.3 . . ?
C45 C44 U2 75.7(3) . . ?
C45 C44 C43 111.3(5) . . ?
C45 C44 H44 124.3 . . ?
Si8 C45 U2 128.4(2) . . ?
C44 C45 U2 75.0(3) . . ?
C44 C45 Si8 123.6(4) . . ?
C44 C45 C46 105.4(5) . . ?
C46 C45 U2 73.5(3) . . ?
C46 C45 Si8 129.2(4) . . ?
U2 C46 H46 114.9 . . ?
C45 C46 U2 76.7(3) . . ?
C45 C46 H46 125.4 . . ?
C47 C46 U2 75.1(3) . . ?
C47 C46 C45 109.3(5) . . ?
C47 C46 H46 125.4 . . ?
U2 C47 H47 114.5 . . ?
C43 C47 U2 76.9(3) . . ?
C43 C47 H47 125.1 . . ?
C46 C47 U2 75.5(3) . . ?
C46 C47 C43 109.7(5) . . ?
C46 C47 H47 125.1 . . ?
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 C51A H51D 109.5 . . ?
Si8 C51A H51E 109.5 . . ?
Si8 C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 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 C52A H52D 109.5 . . ?
Si8 C52A H52E 109.5 . . ?
Si8 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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 . . ?
Si8 C53A H53D 109.5 . . ?
Si8 C53A H53E 109.5 . . ?
Si8 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C55 C54 S2 120.6(5) . . ?
C59 C54 S2 122.3(4) . . ?
C59 C54 C55 116.8(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(6) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(6) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(6) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(6) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 119.0 . . ?
C58 C59 C54 121.9(5) . . ?
C58 C59 H59 119.0 . . ?
P2 C60 H60A 109.5 . . ?
P2 C60 H60B 109.5 . . ?
P2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P2 C61 H61A 109.5 . . ?
P2 C61 H61B 109.5 . . ?
P2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
P2 C62 H62A 109.5 . . ?
P2 C62 H62B 109.5 . . ?
P2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C23 S1 U1 118.35(17) . . ?
O1 P1 C29 111.8(2) . . ?
O1 P1 C30 111.5(2) . . ?
O1 P1 C31 111.2(2) . . ?
C30 P1 C29 107.0(3) . . ?
C31 P1 C29 107.0(3) . . ?
C31 P1 C30 108.1(3) . . ?
C1 Si1 C7 113.2(2) . . ?
C1 Si1 C8 107.8(2) . . ?
C6 Si1 C1 109.3(3) . . ?
C6 Si1 C7 110.3(3) . . ?
C6 Si1 C8 109.9(3) . . ?
C8 Si1 C7 106.3(3) . . ?
C3 Si2 C9 107.5(2) . . ?
C3 Si2 C10 109.1(2) . . ?
C3 Si2 C11 112.4(2) . . ?
C9 Si2 C10 110.2(3) . . ?
C9 Si2 C11 109.5(2) . . ?
C10 Si2 C11 108.0(2) . . ?
C12 Si3 C17 110.3(2) . . ?
C12 Si3 C18 108.4(2) . . ?
C18 Si3 C17 109.2(3) . . ?
C19 Si3 C12 110.4(2) . . ?
C19 Si3 C17 110.8(3) . . ?
C19 Si3 C18 107.7(3) . . ?
C14 Si4 C21 109.9(2) . . ?
C14 Si4 C22 111.5(2) . . ?
C20 Si4 C14 109.4(3) . . ?
C20 Si4 C21 109.4(3) . . ?
C20 Si4 C22 106.9(3) . . ?
C22 Si4 C21 109.7(3) . . ?
P1 O1 U1 173.2(2) . . ?
Si1 C1 U1 123.1(2) . . ?
C2 C1 U1 74.9(2) . . ?
C2 C1 Si1 124.5(4) . . ?
C5 C1 U1 74.2(2) . . ?
C5 C1 Si1 129.3(4) . . ?
C5 C1 C2 105.6(4) . . ?
U1 C2 H2 115.0 . . ?
C1 C2 U1 75.4(2) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 U1 76.9(3) . . ?
C3 C2 C1 110.7(4) . . ?
C3 C2 H2 124.7 . . ?
Si2 C3 U1 124.98(19) . . ?
C2 C3 U1 73.8(3) . . ?
C2 C3 Si2 124.9(4) . . ?
C2 C3 C4 105.9(4) . . ?
C4 C3 U1 73.8(3) . . ?
C4 C3 Si2 128.4(4) . . ?
U1 C4 H4 115.4 . . ?
C3 C4 U1 76.6(3) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 U1 74.5(3) . . ?
C5 C4 C3 109.0(4) . . ?
C5 C4 H4 125.5 . . ?
U1 C5 H5 114.7 . . ?
C1 C5 U1 75.9(3) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 U1 75.9(3) . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 H5 125.6 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 123.4(2) . . ?
C13 C12 U1 74.6(3) . . ?
C13 C12 Si3 127.6(4) . . ?
C13 C12 C16 105.7(4) . . ?
C16 C12 U1 74.0(3) . . ?
C16 C12 Si3 126.1(4) . . ?
U1 C13 H13 115.8 . . ?
C12 C13 U1 76.2(3) . . ?
C12 C13 H13 124.6 . . ?
C12 C13 C14 110.9(4) . . ?
C14 C13 U1 75.3(3) . . ?
C14 C13 H13 124.6 . . ?
Si4 C14 U1 122.1(2) . . ?
C13 C14 U1 75.3(3) . . ?
C13 C14 Si4 125.8(4) . . ?
C13 C14 C15 105.9(4) . . ?
C15 C14 U1 74.4(3) . . ?
C15 C14 Si4 127.7(4) . . ?
U1 C15 H15 114.9 . . ?
C14 C15 U1 75.9(3) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 U1 75.6(3) . . ?
C16 C15 C14 108.7(4) . . ?
C16 C15 H15 125.7 . . ?
U1 C16 H16 115.2 . . ?
C12 C16 U1 76.4(3) . . ?
C12 C16 H16 125.6 . . ?
C15 C16 U1 74.9(3) . . ?
C15 C16 C12 108.8(4) . . ?
C15 C16 H16 125.6 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 S1 122.3(5) . . ?
C24 C23 C28 117.3(6) . . ?
C28 C23 S1 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(7) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(7) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(7) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(7) . . ?
C27 C28 H28 119.2 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C30 H30A 109.5 . . ?
P1 C30 H30B 109.5 . . ?
P1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C64 C63 H63 120.1 . . ?
C68 C63 H63 120.1 . . ?
C68 C63 C64 119.8(8) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.2(7) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.3(7) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(8) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.1 . . ?
C68 C67 C66 121.7(8) . . ?
C68 C67 H67 119.1 . . ?
C63 C68 H68 120.3 . . ?
C67 C68 C63 119.4(7) . . ?
C67 C68 H68 120.3 . . ?
C70 C69 H69 120.7 . . ?
C70 C69 C71 118.7(8) . 2_666 ?
C71 C69 H69 120.7 2_666 . ?
C69 C70 H70 119.8 . . ?
C71 C70 C69 120.3(6) . . ?
C71 C70 H70 119.8 . . ?
C69 C71 H71 119.5 2_666 . ?
C70 C71 C69 121.0(7) . 2_666 ?
C70 C71 H71 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 5.496
_oxdiff_exptl_absorpt_empirical_full_min 0.438
####################################################################### 
# 
# 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 2089554'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H62 N O P Si4 U'
_chemical_formula_sum            'C34 H62 N O P Si4 U'
_chemical_formula_weight         882.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1Si1
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8316(3)
_cell_length_b                   20.3339(4)
_cell_length_c                   15.0866(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.183(2)
_cell_angle_gamma                90
_cell_volume                     4236.57(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5307
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.6090
_cell_measurement_theta_min      3.6430
_shelx_estimated_absorpt_T_max   0.370
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    12.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16471
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.857
_diffrn_reflns_theta_min         3.652
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -13.00   1.00    3.03    --  -39.49 -57.00 120.00   97
  2  ω    -47.00  35.00   1.00    3.03    --  -39.49  37.00 -90.00   82
  3  ω   -124.00 -85.00   1.00    3.03    --  -39.49 178.00 150.00   39
  4  ω    150.00 177.00   1.00    3.00    --  104.69 125.00 150.00   27
  5  ω     83.00 110.00   1.00    3.00    --  104.69-125.00-180.00   27
  6  ω     29.00 133.00   1.00    3.00    --  104.69 -30.00  30.00  104
  7  ω     23.00 107.00   1.00    3.00    --  104.69 -94.00 -60.00   84
  8  ω     79.00 170.00   1.00    3.00    --  104.69  45.00-150.00   91
  9  ω     47.00 117.00   1.00    3.00    --  104.69 -45.00 -60.00   70
 10  ω     75.00 133.00   1.00    3.00    --  104.69 -30.00-150.00   58
;
_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      0.0441222000
_diffrn_orient_matrix_UB_12      -0.0148973000
_diffrn_orient_matrix_UB_13      0.0938429000
_diffrn_orient_matrix_UB_21      -0.1005933000
_diffrn_orient_matrix_UB_22      0.0077470000
_diffrn_orient_matrix_UB_23      0.0379145000
_diffrn_orient_matrix_UB_31      -0.0192582000
_diffrn_orient_matrix_UB_32      -0.0738619000
_diffrn_orient_matrix_UB_33      -0.0149852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6471
_reflns_number_total             8116
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.023
_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)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C28(H28), C30(H30)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9003(4) 0.8249(3) 0.3462(4) 0.0185(12) Uani 1 1 d . . . . .
C2 C 0.8956(4) 0.7619(3) 0.3040(4) 0.0225(13) Uani 1 1 d . . . . .
H2 H 0.9160 0.7536 0.2473 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8559(4) 0.7136(3) 0.3595(4) 0.0179(12) Uani 1 1 d . . . . .
C4 C 0.8353(4) 0.7477(3) 0.4386(4) 0.0179(12) Uani 1 1 d . . . . .
H4 H 0.8082 0.7289 0.4876 0.021 Uiso 1 1 calc R . . . .
C5 C 0.8622(4) 0.8145(3) 0.4316(4) 0.0196(12) Uani 1 1 d . . . . .
H5 H 0.8561 0.8464 0.4751 0.023 Uiso 1 1 calc R . . . .
C6 C 1.0857(4) 0.8764(3) 0.2788(4) 0.0320(15) Uani 1 1 d . . . . .
H6A H 1.1225 0.8662 0.3329 0.048 Uiso 1 1 calc GR . . . .
H6B H 1.1156 0.9124 0.2497 0.048 Uiso 1 1 calc GR . . . .
H6C H 1.0837 0.8386 0.2406 0.048 Uiso 1 1 calc GR . . . .
C7 C 0.8932(4) 0.9331(3) 0.2029(4) 0.0267(14) Uani 1 1 d . . . . .
H7A H 0.8944 0.9012 0.1560 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.9240 0.9728 0.1848 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.8273 0.9423 0.2155 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.9665(5) 0.9641(3) 0.3927(4) 0.0308(15) Uani 1 1 d . . . . .
H8A H 0.9024 0.9763 0.4074 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.9996 1.0019 0.3714 0.046 Uiso 1 1 calc GR . . . .
H8C H 1.0014 0.9471 0.4445 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.9793(5) 0.5915(3) 0.3469(5) 0.0326(16) Uani 1 1 d . . . . .
H9A H 1.0204 0.6176 0.3115 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.9804 0.5467 0.3272 0.049 Uiso 1 1 calc GR . . . .
H9C H 1.0021 0.5938 0.4080 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.8021(5) 0.6107(3) 0.2182(4) 0.0349(16) Uani 1 1 d . . . . .
H10A H 0.7367 0.6266 0.2122 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.8031 0.5646 0.2046 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.8411 0.6341 0.1781 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.7773(5) 0.5768(3) 0.4128(5) 0.0306(15) Uani 1 1 d . . . . .
H11A H 0.8003 0.5857 0.4728 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.7828 0.5306 0.4010 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.7107 0.5899 0.4047 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.5405(4) 0.8774(3) 0.3050(4) 0.0191(12) Uani 1 1 d . . . . .
C13 C 0.5532(4) 0.8626(3) 0.3959(4) 0.0188(12) Uani 1 1 d . . . . .
H13 H 0.5117 0.8361 0.4269 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6376(4) 0.8932(3) 0.4341(4) 0.0191(12) Uani 1 1 d . . . . .
C15 C 0.6787(4) 0.9280(3) 0.3632(4) 0.0180(12) Uani 1 1 d . . . . .
H15 H 0.7355 0.9526 0.3679 0.022 Uiso 1 1 calc R . . . .
C16 C 0.6199(4) 0.9194(3) 0.2853(4) 0.0196(12) Uani 1 1 d . . . . .
H16 H 0.6305 0.9378 0.2302 0.024 Uiso 1 1 calc R . . . .
C17 C 0.4672(5) 0.8425(4) 0.1176(4) 0.0369(17) Uani 1 1 d . . . . .
H17A H 0.5001 0.8803 0.0957 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.4107 0.8335 0.0797 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.5097 0.8052 0.1182 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.3612(4) 0.7907(3) 0.2809(5) 0.0285(14) Uani 1 1 d . . . . .
H18A H 0.4040 0.7546 0.2949 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.3108 0.7766 0.2389 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.3331 0.8057 0.3341 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.3499(5) 0.9329(3) 0.2250(5) 0.0339(16) Uani 1 1 d . . . . .
H19A H 0.3294 0.9435 0.2830 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.2943 0.9237 0.1861 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.3847 0.9695 0.2021 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.5503(5) 0.9405(4) 0.6009(4) 0.0346(17) Uani 1 1 d . . . . .
H20A H 0.5358 0.9830 0.5761 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.5587 0.9439 0.6643 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.4980 0.9108 0.5856 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.7621(4) 0.9720(3) 0.5679(4) 0.0300(15) Uani 1 1 d . . . . .
H21A H 0.8200 0.9557 0.5433 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.7749 0.9817 0.6298 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.7414 1.0114 0.5372 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.7030(5) 0.8349(3) 0.6225(4) 0.0373(17) Uani 1 1 d . . . . .
H22A H 0.6510 0.8036 0.6217 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.7194 0.8481 0.6825 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.7585 0.8151 0.5977 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.7152(5) 0.8624(4) 0.0076(5) 0.0384(18) Uani 1 1 d . . . . .
H23A H 0.6498 0.8773 0.0121 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.7285 0.8572 -0.0538 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.7590 0.8941 0.0346 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.8519(5) 0.7597(3) 0.0470(5) 0.0363(17) Uani 1 1 d . . . . .
H24A H 0.8966 0.7909 0.0739 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.8615 0.7569 -0.0154 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.8626 0.7173 0.0738 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.6531(6) 0.7277(4) 0.0057(5) 0.050(2) Uani 1 1 d . . . . .
H25A H 0.6617 0.6852 0.0327 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.6690 0.7254 -0.0553 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.5869 0.7413 0.0090 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.5499(4) 0.6667(3) 0.3494(4) 0.0168(12) Uani 1 1 d . . . . .
C27 C 0.4958(4) 0.6327(3) 0.2805(4) 0.0197(12) Uani 1 1 d . . . . .
C28 C 0.4330(4) 0.5835(3) 0.3023(4) 0.0187(12) Uani 1 1 d . . . . .
H28 H 0.3967 0.5629 0.2565 0.022 Uiso 1 1 calc R . . . .
C29 C 0.4208(4) 0.5628(3) 0.3894(4) 0.0232(13) Uani 1 1 d . . . . .
C30 C 0.4752(4) 0.5959(3) 0.4554(4) 0.0240(13) Uani 1 1 d . . . . .
H30 H 0.4695 0.5831 0.5141 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5380(4) 0.6474(3) 0.4379(4) 0.0218(13) Uani 1 1 d . . . . .
C32 C 0.5077(5) 0.6518(3) 0.1858(4) 0.0280(14) Uani 1 1 d . . . . .
H32A H 0.5700 0.6376 0.1682 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.5029 0.6988 0.1801 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.4579 0.6314 0.1485 0.042 Uiso 1 1 calc GR . . . .
C33 C 0.3528(5) 0.5082(3) 0.4109(5) 0.0303(15) Uani 1 1 d . . . . .
H33A H 0.2892 0.5179 0.3855 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.3505 0.5042 0.4741 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.3753 0.4677 0.3868 0.045 Uiso 1 1 calc GR . . . .
C34 C 0.5927(4) 0.6822(3) 0.5134(4) 0.0246(13) Uani 1 1 d . . . . .
H34A H 0.6608 0.6744 0.5098 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.5720 0.6658 0.5689 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.5802 0.7286 0.5095 0.037 Uiso 1 1 calc GR . . . .
N1 N 0.6130(3) 0.7167(2) 0.3300(3) 0.0198(10) Uani 1 1 d . . . . .
O1 O 0.7112(3) 0.7911(2) 0.1599(3) 0.0246(9) Uani 1 1 d . . . . .
P1 P 0.73071(12) 0.78586(8) 0.06300(10) 0.0269(4) Uani 1 1 d . . . . .
Si1 Si 0.95930(11) 0.89981(8) 0.30490(11) 0.0198(3) Uani 1 1 d . . . . .
Si2 Si 0.85142(12) 0.62398(8) 0.33466(11) 0.0210(3) Uani 1 1 d . . . . .
Si3 Si 0.43052(12) 0.85923(8) 0.23220(11) 0.0212(3) Uani 1 1 d . . . . .
Si4 Si 0.66462(12) 0.90839(8) 0.55534(11) 0.0218(3) Uani 1 1 d . . . . .
U1 U 0.69914(2) 0.79467(2) 0.31664(2) 0.01431(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.430(8) . ?
C1 C5 1.434(8) . ?
C1 Si1 1.853(6) . ?
C1 U1 2.860(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(8) . ?
C2 U1 2.815(6) . ?
C3 C4 1.423(8) . ?
C3 Si2 1.860(6) . ?
C3 U1 2.772(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(8) . ?
C4 U1 2.731(5) . ?
C5 H5 0.9300 . ?
C5 U1 2.796(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si1 1.875(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si1 1.873(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si1 1.859(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 Si2 1.887(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si2 1.868(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si2 1.870(6) . ?
C12 C13 1.405(8) . ?
C12 C16 1.436(8) . ?
C12 Si3 1.863(6) . ?
C12 U1 2.763(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.417(8) . ?
C13 U1 2.771(6) . ?
C14 C15 1.428(8) . ?
C14 Si4 1.872(6) . ?
C14 U1 2.836(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(8) . ?
C15 U1 2.819(6) . ?
C16 H16 0.9300 . ?
C16 U1 2.793(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si3 1.860(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si3 1.865(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.867(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si4 1.876(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si4 1.871(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.866(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 P1 1.773(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 P1 1.787(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 P1 1.787(7) . ?
C26 C27 1.426(8) . ?
C26 C31 1.410(8) . ?
C26 N1 1.382(7) . ?
C27 C28 1.377(8) . ?
C27 C32 1.498(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(8) . ?
C29 C30 1.389(8) . ?
C29 C33 1.501(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(8) . ?
C31 C34 1.508(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N1 U1 2.000(5) . ?
O1 P1 1.505(4) . ?
O1 U1 2.380(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 105.0(5) . . ?
C2 C1 Si1 126.6(4) . . ?
C2 C1 U1 73.7(3) . . ?
C5 C1 Si1 127.8(4) . . ?
C5 C1 U1 72.9(3) . . ?
Si1 C1 U1 124.5(3) . . ?
C1 C2 H2 124.3 . . ?
C1 C2 U1 77.2(3) . . ?
C3 C2 C1 111.5(5) . . ?
C3 C2 H2 124.3 . . ?
C3 C2 U1 73.6(3) . . ?
U1 C2 H2 116.7 . . ?
C2 C3 C4 105.0(5) . . ?
C2 C3 Si2 124.6(4) . . ?
C2 C3 U1 77.0(3) . . ?
C4 C3 Si2 129.9(4) . . ?
C4 C3 U1 73.4(3) . . ?
Si2 C3 U1 121.3(3) . . ?
C3 C4 H4 125.0 . . ?
C3 C4 U1 76.6(3) . . ?
C5 C4 C3 110.0(5) . . ?
C5 C4 H4 125.0 . . ?
C5 C4 U1 77.8(3) . . ?
U1 C4 H4 112.7 . . ?
C1 C5 H5 125.7 . . ?
C1 C5 U1 77.8(3) . . ?
C4 C5 C1 108.6(5) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 U1 72.6(3) . . ?
U1 C5 H5 115.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
C13 C12 C16 106.0(5) . . ?
C13 C12 Si3 125.9(4) . . ?
C13 C12 U1 75.6(3) . . ?
C16 C12 Si3 127.2(4) . . ?
C16 C12 U1 76.2(3) . . ?
Si3 C12 U1 122.4(3) . . ?
C12 C13 H13 124.5 . . ?
C12 C13 C14 111.0(5) . . ?
C12 C13 U1 75.0(3) . . ?
C14 C13 H13 124.5 . . ?
C14 C13 U1 77.9(3) . . ?
U1 C13 H13 114.4 . . ?
C13 C14 C15 105.5(5) . . ?
C13 C14 Si4 125.8(4) . . ?
C13 C14 U1 72.8(3) . . ?
C15 C14 Si4 125.7(4) . . ?
C15 C14 U1 74.7(3) . . ?
Si4 C14 U1 132.6(3) . . ?
C14 C15 H15 125.4 . . ?
C14 C15 U1 76.0(3) . . ?
C16 C15 C14 109.2(5) . . ?
C16 C15 H15 125.4 . . ?
C16 C15 U1 74.5(3) . . ?
U1 C15 H15 116.0 . . ?
C12 C16 H16 125.8 . . ?
C12 C16 U1 73.9(3) . . ?
C15 C16 C12 108.4(5) . . ?
C15 C16 H16 125.8 . . ?
C15 C16 U1 76.6(3) . . ?
U1 C16 H16 115.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
C31 C26 C27 118.1(5) . . ?
N1 C26 C27 121.0(5) . . ?
N1 C26 C31 120.9(5) . . ?
C26 C27 C32 119.2(5) . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 C32 121.3(5) . . ?
C27 C28 H28 118.2 . . ?
C27 C28 C29 123.6(6) . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C33 122.4(6) . . ?
C30 C29 C28 116.0(5) . . ?
C30 C29 C33 121.6(6) . . ?
C29 C30 H30 118.4 . . ?
C29 C30 C31 123.1(6) . . ?
C31 C30 H30 118.4 . . ?
C26 C31 C34 120.3(5) . . ?
C30 C31 C26 119.6(6) . . ?
C30 C31 C34 120.1(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 N1 U1 172.5(4) . . ?
P1 O1 U1 173.3(3) . . ?
C23 P1 C24 106.7(3) . . ?
C23 P1 C25 107.4(4) . . ?
C25 P1 C24 106.3(4) . . ?
O1 P1 C23 111.8(3) . . ?
O1 P1 C24 111.9(3) . . ?
O1 P1 C25 112.4(3) . . ?
C1 Si1 C6 107.2(3) . . ?
C1 Si1 C7 111.7(3) . . ?
C1 Si1 C8 110.2(3) . . ?
C7 Si1 C6 109.8(3) . . ?
C8 Si1 C6 108.3(3) . . ?
C8 Si1 C7 109.6(3) . . ?
C3 Si2 C9 107.6(3) . . ?
C3 Si2 C10 109.7(3) . . ?
C3 Si2 C11 112.9(3) . . ?
C10 Si2 C9 109.4(3) . . ?
C10 Si2 C11 109.5(3) . . ?
C11 Si2 C9 107.6(3) . . ?
C12 Si3 C18 109.6(3) . . ?
C12 Si3 C19 109.9(3) . . ?
C17 Si3 C12 109.2(3) . . ?
C17 Si3 C18 113.8(3) . . ?
C17 Si3 C19 106.5(3) . . ?
C18 Si3 C19 107.7(3) . . ?
C14 Si4 C20 106.8(3) . . ?
C21 Si4 C14 108.5(3) . . ?
C21 Si4 C20 109.8(3) . . ?
C22 Si4 C14 115.7(3) . . ?
C22 Si4 C20 107.4(3) . . ?
C22 Si4 C21 108.5(3) . . ?
C2 U1 C1 29.17(16) . . ?
C2 U1 C14 122.28(17) . . ?
C2 U1 C15 110.81(17) . . ?
C3 U1 C1 49.44(15) . . ?
C3 U1 C2 29.47(16) . . ?
C3 U1 C5 49.29(17) . . ?
C3 U1 C14 122.18(17) . . ?
C3 U1 C15 127.03(16) . . ?
C3 U1 C16 150.98(16) . . ?
C4 U1 C1 48.80(16) . . ?
C4 U1 C2 47.97(17) . . ?
C4 U1 C3 29.95(16) . . ?
C4 U1 C5 29.59(16) . . ?
C4 U1 C12 140.46(17) . . ?
C4 U1 C13 112.04(17) . . ?
C4 U1 C14 92.62(17) . . ?
C4 U1 C15 104.09(16) . . ?
C4 U1 C16 132.92(17) . . ?
C5 U1 C1 29.35(16) . . ?
C5 U1 C2 47.77(17) . . ?
C5 U1 C14 76.74(16) . . ?
C5 U1 C15 78.21(16) . . ?
C12 U1 C1 129.92(16) . . ?
C12 U1 C2 155.00(17) . . ?
C12 U1 C3 170.15(17) . . ?
C12 U1 C5 124.18(16) . . ?
C12 U1 C13 29.41(16) . . ?
C12 U1 C14 49.05(16) . . ?
C12 U1 C15 48.68(16) . . ?
C12 U1 C16 29.94(16) . . ?
C13 U1 C1 123.48(16) . . ?
C13 U1 C2 151.21(17) . . ?
C13 U1 C3 140.79(17) . . ?
C13 U1 C5 104.02(17) . . ?
C13 U1 C14 29.24(16) . . ?
C13 U1 C15 47.77(16) . . ?
C13 U1 C16 48.11(16) . . ?
C14 U1 C1 94.27(16) . . ?
C15 U1 C1 82.24(16) . . ?
C15 U1 C14 29.25(16) . . ?
C16 U1 C1 101.59(16) . . ?
C16 U1 C2 125.09(17) . . ?
C16 U1 C5 105.64(17) . . ?
C16 U1 C14 48.39(16) . . ?
C16 U1 C15 28.93(16) . . ?
N1 U1 C1 137.25(18) . . ?
N1 U1 C2 113.71(18) . . ?
N1 U1 C3 88.14(17) . . ?
N1 U1 C4 92.72(18) . . ?
N1 U1 C5 121.06(18) . . ?
N1 U1 C12 90.76(18) . . ?
N1 U1 C13 84.18(18) . . ?
N1 U1 C14 107.17(18) . . ?
N1 U1 C15 131.95(18) . . ?
N1 U1 C16 120.42(18) . . ?
N1 U1 O1 98.71(17) . . ?
O1 U1 C1 92.29(15) . . ?
O1 U1 C2 78.71(16) . . ?
O1 U1 C3 96.69(15) . . ?
O1 U1 C4 125.07(15) . . ?
O1 U1 C5 121.44(15) . . ?
O1 U1 C12 93.15(15) . . ?
O1 U1 C13 122.46(15) . . ?
O1 U1 C14 133.01(15) . . ?
O1 U1 C15 106.86(15) . . ?
O1 U1 C16 84.72(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C2 C3 Si2 -172.2(4) . . . . ?
C1 C2 C3 U1 68.6(5) . . . . ?
C2 C1 C5 C4 -0.5(7) . . . . ?
C2 C1 C5 U1 -67.2(4) . . . . ?
C2 C1 Si1 C6 -51.5(6) . . . . ?
C2 C1 Si1 C7 68.7(6) . . . . ?
C2 C1 Si1 C8 -169.2(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C2 C3 C4 U1 71.2(4) . . . . ?
C2 C3 Si2 C9 70.4(6) . . . . ?
C2 C3 Si2 C10 -48.6(6) . . . . ?
C2 C3 Si2 C11 -171.0(5) . . . . ?
C3 C4 C5 C1 0.5(7) . . . . ?
C3 C4 C5 U1 70.7(4) . . . . ?
C4 C3 Si2 C9 -99.8(6) . . . . ?
C4 C3 Si2 C10 141.2(5) . . . . ?
C4 C3 Si2 C11 18.8(6) . . . . ?
C5 C1 C2 C3 0.3(7) . . . . ?
C5 C1 C2 U1 66.6(4) . . . . ?
C5 C1 Si1 C6 118.8(6) . . . . ?
C5 C1 Si1 C7 -120.9(6) . . . . ?
C5 C1 Si1 C8 1.2(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C12 C13 C14 Si4 160.9(4) . . . . ?
C12 C13 C14 U1 -68.5(4) . . . . ?
C13 C12 C16 C15 0.9(6) . . . . ?
C13 C12 C16 U1 70.3(4) . . . . ?
C13 C12 Si3 C17 -148.1(5) . . . . ?
C13 C12 Si3 C18 -22.8(6) . . . . ?
C13 C12 Si3 C19 95.4(6) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C13 C14 C15 U1 -66.9(4) . . . . ?
C13 C14 Si4 C20 -43.9(6) . . . . ?
C13 C14 Si4 C21 -162.2(5) . . . . ?
C13 C14 Si4 C22 75.6(6) . . . . ?
C14 C15 C16 C12 -1.1(7) . . . . ?
C14 C15 C16 U1 -68.8(4) . . . . ?
C15 C14 Si4 C20 113.7(5) . . . . ?
C15 C14 Si4 C21 -4.7(6) . . . . ?
C15 C14 Si4 C22 -126.8(5) . . . . ?
C16 C12 C13 C14 -0.3(6) . . . . ?
C16 C12 C13 U1 -70.8(4) . . . . ?
C16 C12 Si3 C17 44.7(6) . . . . ?
C16 C12 Si3 C18 170.0(5) . . . . ?
C16 C12 Si3 C19 -71.8(6) . . . . ?
C26 C27 C28 C29 -2.2(9) . . . . ?
C27 C26 C31 C30 0.5(8) . . . . ?
C27 C26 C31 C34 -179.4(5) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C27 C28 C29 C33 -179.0(6) . . . . ?
C28 C29 C30 C31 0.7(9) . . . . ?
C29 C30 C31 C26 -1.6(9) . . . . ?
C29 C30 C31 C34 178.4(6) . . . . ?
C31 C26 C27 C28 1.2(8) . . . . ?
C31 C26 C27 C32 -179.5(5) . . . . ?
C32 C27 C28 C29 178.6(6) . . . . ?
C33 C29 C30 C31 -179.1(6) . . . . ?
N1 C26 C27 C28 -179.5(5) . . . . ?
N1 C26 C27 C32 -0.2(8) . . . . ?
N1 C26 C31 C30 -178.7(5) . . . . ?
N1 C26 C31 C34 1.3(9) . . . . ?
Si1 C1 C2 C3 172.5(4) . . . . ?
Si1 C1 C2 U1 -121.2(5) . . . . ?
Si1 C1 C5 C4 -172.5(4) . . . . ?
Si1 C1 C5 U1 120.8(5) . . . . ?
Si2 C3 C4 C5 171.3(4) . . . . ?
Si2 C3 C4 U1 -117.2(5) . . . . ?
Si3 C12 C13 C14 -169.7(4) . . . . ?
Si3 C12 C13 U1 119.8(4) . . . . ?
Si3 C12 C16 C15 170.1(4) . . . . ?
Si3 C12 C16 U1 -120.4(4) . . . . ?
Si4 C14 C15 C16 -160.4(4) . . . . ?
Si4 C14 C15 U1 131.8(4) . . . . ?
U1 C1 C2 C3 -66.3(4) . . . . ?
U1 C1 C5 C4 66.7(4) . . . . ?
U1 C1 Si1 C6 -146.5(3) . . . . ?
U1 C1 Si1 C7 -26.3(4) . . . . ?
U1 C1 Si1 C8 95.9(4) . . . . ?
U1 C2 C3 C4 -68.6(4) . . . . ?
U1 C2 C3 Si2 119.2(4) . . . . ?
U1 C3 C4 C5 -71.5(4) . . . . ?
U1 C3 Si2 C9 166.0(3) . . . . ?
U1 C3 Si2 C10 47.0(4) . . . . ?
U1 C3 Si2 C11 -75.4(4) . . . . ?
U1 C4 C5 C1 -70.2(4) . . . . ?
U1 C12 C13 C14 70.4(4) . . . . ?
U1 C12 C16 C15 -69.5(4) . . . . ?
U1 C12 Si3 C17 -52.5(4) . . . . ?
U1 C12 Si3 C18 72.7(4) . . . . ?
U1 C12 Si3 C19 -169.1(3) . . . . ?
U1 C13 C14 C15 68.2(4) . . . . ?
U1 C13 C14 Si4 -130.6(4) . . . . ?
U1 C14 C15 C16 67.8(4) . . . . ?
U1 C14 Si4 C20 -143.6(4) . . . . ?
U1 C14 Si4 C21 98.0(4) . . . . ?
U1 C14 Si4 C22 -24.1(5) . . . . ?
U1 C15 C16 C12 67.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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 2089553'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H78 N2 O P2 Si4 U, C6 H6'
_chemical_formula_sum            'C54 H84 N2 O P2 Si4 U'
_chemical_formula_weight         1189.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1Si1P1U1
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'
P P 0.2955 0.4335 '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                   15.2105(4)
_cell_length_b                   18.7372(4)
_cell_length_c                   22.0699(2)
_cell_angle_alpha                90.1150(10)
_cell_angle_beta                 106.883(2)
_cell_angle_gamma                103.328(2)
_cell_volume                     5840.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26371
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2740
_cell_measurement_theta_min      3.6600
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    9.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42757
_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    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.545
_diffrn_reflns_theta_min         3.327
_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 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 112.00   0.50    0.62    --   46.95  21.00  82.00  152
  2  ω     92.00 177.00   0.50    0.80    --  104.75  30.00  90.00  170
  3  ω     94.00 167.00   0.50    0.80    --  104.75  21.00  82.00  146
  4  ω     94.00 178.00   0.50    0.80    --  104.75  15.00   0.00  168
  5  ω    125.00 169.00   0.50    0.80    --  104.75  30.00-180.00   88
  6  ω     93.00 118.00   0.50    0.80    --  104.75  30.00-180.00   50
  7  ω    -23.00   2.00   0.50    0.62    --  -46.95  21.00  82.00   50
  8  ω    -59.00 -32.00   0.50    0.80    -- -102.00  61.00 150.00   54
  9  ω    -68.00 -29.00   0.50    0.80    -- -102.00  61.00 -60.00   78
 10  ω    -40.00   3.00   0.50    0.62    --  -46.95  37.00  90.00   86
 11  ω    -20.00  28.00   0.50    0.62    --   46.95 -19.00  60.00   96
 12  ω     -3.00  27.00   0.50    0.62    --   46.95 -19.00 120.00   60
 13  ω    -27.00  -1.00   0.50    0.62    --   46.95 -19.00 150.00   52
 14  ω    -10.00  29.00   0.50    0.62    --   46.95 -21.00 -84.00   78
 15  ω    -23.00  62.00   0.50    0.62    --   46.95 -57.00-180.00  170
 16  ω     34.00 104.00   0.50    0.80    --  104.75 -94.00 -60.00  140
 17  ω     32.00  96.00   0.50    0.80    --  104.75-125.00   0.00  128
 18  ω     38.00  64.00   0.50    0.80    --  104.75-125.00 -60.00   52
 19  ω     67.00  94.00   0.50    0.80    --  104.75 -94.00 -90.00   54
 20  ω     65.00 116.00   0.50    0.80    --  104.75-125.00 -60.00  102
 21  ω     35.00  98.00   0.50    0.80    --  104.75 -94.00   0.00  126
 22  ω     76.00 103.00   0.50    0.80    --  104.75 -94.00 120.00   54
 23  ω     16.00  93.00   0.50    0.62    --   46.95-125.00 -30.00  154
 24  ω     40.00 105.00   0.50    0.80    --  104.75 -94.00-180.00  130
 25  ω     36.00 107.00   0.50    0.80    --  104.75 -77.00-180.00  142
 26  ω     36.00  61.00   0.50    0.80    --  104.75 -61.00 -60.00   50
 27  ω     36.00 104.00   0.50    0.80    --  104.75 -77.00   0.00  136
 28  ω     34.00  81.00   0.50    0.80    --  104.75 -77.00  90.00   94
 29  ω     33.00  58.00   0.50    0.80    --  104.75 -61.00  60.00   50
 30  ω     36.00  67.00   0.50    0.80    --  104.75 -61.00   0.00   62
 31  ω     34.00  67.00   0.50    0.80    --  104.75 -61.00-180.00   66
 32  ω   -111.00 -71.00   0.50    0.62    --  -46.95-125.00   0.00   80
 33  ω   -103.00 -77.00   0.50    0.80    -- -102.00-125.00   0.00   52
 34  ω   -166.00-122.00   0.50    0.80    -- -102.00-125.00   0.00   88
 35  ω   -153.00 -85.00   0.50    0.80    -- -102.00 -94.00 -90.00  136
 36  ω   -130.00 -94.00   0.50    0.80    -- -102.00 -45.00-120.00   72
 37  ω   -137.00-111.00   0.50    0.80    -- -102.00 -21.00 -84.00   52
 38  ω   -114.00 -34.00   0.50    0.62    --  -46.95 -21.00 -84.00  160
 39  ω   -165.00 -89.00   0.50    0.80    -- -102.00 -30.00 150.00  152
 40  ω   -117.00 -88.00   0.50    0.80    -- -102.00 125.00   0.00   58
 41  ω   -117.00 -70.00   0.50    0.80    -- -102.00 125.00  60.00   94
 42  ω    -71.00 -30.00   0.50    0.80    -- -102.00 125.00 120.00   82
 43  ω   -117.00 -74.00   0.50    0.80    -- -102.00 125.00 120.00   86
 44  ω    -57.00 -30.00   0.50    0.80    -- -102.00 125.00-180.00   54
 45  ω   -117.00 -91.00   0.50    0.80    -- -102.00 125.00-180.00   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      -0.0949664000
_diffrn_orient_matrix_UB_12      0.0226126000
_diffrn_orient_matrix_UB_13      -0.0198416000
_diffrn_orient_matrix_UB_21      -0.0531819000
_diffrn_orient_matrix_UB_22      -0.0806375000
_diffrn_orient_matrix_UB_23      -0.0000384000
_diffrn_orient_matrix_UB_31      0.0070849000
_diffrn_orient_matrix_UB_32      0.0128477000
_diffrn_orient_matrix_UB_33      0.0704065000
_diffrn_oxdiff_digest_frames     
;
01e89900c0c2f49c2b4590e7076968f90004256f949
;
_diffrn_oxdiff_digest_hkl        
;
0170babb066adac4363617eef194daca8f427a
;
_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                20457
_reflns_number_total             23549
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _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         7.224
_refine_diff_density_min         -3.169
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         23549
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.039
_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)+(0.0914P)²+47.2795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.767(2)
 0.233(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C79) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C37(H37), C40(H40), C43(H43), C85(H85), C88(H88), C91(H91)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C94(H94A,H94B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C25(H25),
 C26(H26), C27(H27), C28(H28), C33(H33), C35(H35), N3(H3), C50(H50), C52(H52),
 C53(H53), C61(H61), C63(H63), C64(H64), C73(H73), C74(H74), C75(H75), C76(H76),
  C81(H81), C83(H83), C97(H97), C98(H98), C99(H99), C100(H100), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,
 H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_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 0.28034(2) 0.64988(2) 0.69337(2) 0.01874(8) Uani 1 1 d . . . . .
P1 P 0.59968(15) 0.71252(12) 0.73117(10) 0.0255(4) Uani 1 1 d . . . . .
P2 P 0.46652(14) 0.80842(11) 0.66651(10) 0.0245(4) Uani 1 1 d . . . . .
Si1 Si 0.39026(17) 0.52584(13) 0.58950(10) 0.0249(4) Uani 1 1 d . . . . .
Si2 Si 0.01831(16) 0.49353(13) 0.62047(11) 0.0282(5) Uani 1 1 d . . . . .
Si3 Si 0.13164(16) 0.80313(13) 0.60753(11) 0.0268(5) Uani 1 1 d . . . . .
Si4 Si 0.32532(16) 0.74765(13) 0.86821(10) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.3813(4) 0.7456(3) 0.6610(3) 0.0218(11) Uani 1 1 d . . . . .
N1 N 0.2999(5) 0.5695(4) 0.7699(3) 0.0217(13) Uani 1 1 d . . . . .
H1 H 0.2599 0.5371 0.7823 0.026 Uiso 1 1 calc R . . . .
N2 N 0.4339(5) 0.6401(4) 0.7521(3) 0.0223(14) Uani 1 1 d . . . . .
C1 C 0.2858(6) 0.5558(5) 0.5977(4) 0.0245(17) Uani 1 1 d . . . . .
C2 C 0.2175(6) 0.5135(5) 0.6250(4) 0.0265(17) Uani 1 1 d . . . . .
H2 H 0.2256 0.4728 0.6483 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1353(6) 0.5423(5) 0.6117(4) 0.0241(16) Uani 1 1 d . . . . .
C4 C 0.1535(6) 0.6043(5) 0.5749(4) 0.0241(16) Uani 1 1 d . . . . .
H4 H 0.1127 0.6346 0.5592 0.029 Uiso 1 1 calc R . . . .
C5 C 0.2434(6) 0.6115(5) 0.5665(4) 0.0258(17) Uani 1 1 d . . . . .
H5 H 0.2710 0.6472 0.5439 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4773(7) 0.6028(6) 0.5698(4) 0.035(2) Uani 1 1 d . . . . .
H6A H 0.5081 0.6372 0.6062 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.4449 0.6271 0.5352 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.5237 0.5836 0.5579 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.4486(6) 0.4877(5) 0.6641(4) 0.0320(19) Uani 1 1 d . . . . .
H7A H 0.4046 0.4462 0.6726 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.4686 0.5248 0.6987 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.5026 0.4726 0.6596 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.3451(7) 0.4517(5) 0.5223(4) 0.0327(19) Uani 1 1 d . . . . .
H8A H 0.3323 0.4739 0.4825 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.2879 0.4192 0.5254 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.3920 0.4243 0.5248 0.049 Uiso 1 1 calc GR . . . .
C9 C -0.0736(6) 0.5326(5) 0.5654(4) 0.0322(19) Uani 1 1 d . . . . .
H9A H -0.0685 0.5292 0.5232 0.048 Uiso 1 1 calc GR . . . .
H9B H -0.0646 0.5832 0.5789 0.048 Uiso 1 1 calc GR . . . .
H9C H -0.1352 0.5054 0.5658 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.0006(7) 0.3934(5) 0.5964(5) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.0486 0.3741 0.6252 0.056 Uiso 1 1 calc GR . . . .
H10B H 0.0049 0.3886 0.5541 0.056 Uiso 1 1 calc GR . . . .
H10C H -0.0607 0.3666 0.5977 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.0085(7) 0.4981(6) 0.7030(4) 0.036(2) Uani 1 1 d . . . . .
H11A H -0.0041 0.5443 0.7118 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.0668 0.4938 0.7328 0.055 Uiso 1 1 calc GR . . . .
H11C H -0.0422 0.4586 0.7066 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.1683(6) 0.7533(5) 0.6799(4) 0.0260(17) Uani 1 1 d . . . . .
C13 C 0.2492(6) 0.7795(5) 0.7349(4) 0.0233(16) Uani 1 1 d . . . . .
H13 H 0.2966 0.8219 0.7376 0.028 Uiso 1 1 calc R . . . .
C14 C 0.2461(6) 0.7311(5) 0.7846(4) 0.0244(17) Uani 1 1 d . . . . .
C15 C 0.1620(6) 0.6751(5) 0.7599(4) 0.0264(17) Uani 1 1 d . . . . .
H15 H 0.1412 0.6352 0.7814 0.032 Uiso 1 1 calc R . . . .
C16 C 0.1150(6) 0.6890(5) 0.6980(4) 0.0238(16) Uani 1 1 d . . . . .
H16 H 0.0575 0.6603 0.6726 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1429(8) 0.9007(6) 0.6328(5) 0.044(2) Uani 1 1 d . . . . .
H17A H 0.1198 0.9263 0.5962 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.2082 0.9238 0.6536 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.1065 0.9021 0.6615 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.2025(6) 0.8019(6) 0.5509(4) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.1895 0.7527 0.5324 0.049 Uiso 1 1 calc GR . . . .
H18B H 0.2687 0.8183 0.5733 0.049 Uiso 1 1 calc GR . . . .
H18C H 0.1855 0.8340 0.5179 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.0040(7) 0.7600(6) 0.5636(5) 0.041(2) Uani 1 1 d . . . . .
H19A H -0.0331 0.7555 0.5925 0.062 Uiso 1 1 calc GR . . . .
H19B H -0.0012 0.7122 0.5452 0.062 Uiso 1 1 calc GR . . . .
H19C H -0.0187 0.7904 0.5305 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.3002(7) 0.8281(6) 0.9045(4) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.3263 0.8305 0.9498 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.2330 0.8225 0.8935 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.3284 0.8725 0.8887 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.4534(7) 0.7729(6) 0.8742(4) 0.035(2) Uani 1 1 d . . . . .
H21A H 0.4656 0.8134 0.8488 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.4706 0.7315 0.8592 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.4901 0.7868 0.9177 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.2994(7) 0.6642(6) 0.9127(4) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.3189 0.6248 0.8965 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.2326 0.6496 0.9075 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.3333 0.6754 0.9570 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.3979(6) 0.5901(4) 0.7901(4) 0.0226(16) Uani 1 1 d . . . . .
C24 C 0.4705(6) 0.5748(4) 0.8395(4) 0.0241(16) Uani 1 1 d . . . . .
C25 C 0.4720(6) 0.5310(5) 0.8921(4) 0.0274(17) Uani 1 1 d . . . . .
H25 H 0.4156 0.5049 0.8982 0.033 Uiso 1 1 calc R . . . .
C26 C 0.5568(7) 0.5276(5) 0.9337(4) 0.0293(18) Uani 1 1 d . . . . .
H26 H 0.5579 0.5003 0.9689 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6440(7) 0.5656(5) 0.9239(4) 0.0304(19) Uani 1 1 d . . . . .
H27 H 0.7009 0.5607 0.9519 0.036 Uiso 1 1 calc R . . . .
C28 C 0.6458(6) 0.6094(5) 0.8739(4) 0.0293(18) Uani 1 1 d . . . . .
H28 H 0.7033 0.6337 0.8684 0.035 Uiso 1 1 calc R . . . .
C29 C 0.5586(6) 0.6172(4) 0.8306(4) 0.0230(16) Uani 1 1 d . . . . .
C30 C 0.5335(5) 0.6580(4) 0.7779(4) 0.0205(15) Uani 1 1 d . . . . .
C31 C 0.7258(6) 0.7348(5) 0.7812(3) 0.0272(18) Uani 1 1 d . . . . .
C32 C 0.7867(7) 0.7073(5) 0.7546(4) 0.0302(19) Uani 1 1 d . . . . .
C33 C 0.8839(7) 0.7260(5) 0.7864(5) 0.033(2) Uani 1 1 d . . . . .
H33 H 0.9247 0.7089 0.7689 0.040 Uiso 1 1 calc R . . . .
C34 C 0.9206(6) 0.7688(6) 0.8427(4) 0.033(2) Uani 1 1 d . . . . .
C35 C 0.8606(6) 0.7945(5) 0.8693(4) 0.0281(18) Uani 1 1 d . . . . .
H35 H 0.8859 0.8236 0.9074 0.034 Uiso 1 1 calc R . . . .
C36 C 0.7629(6) 0.7775(4) 0.8400(4) 0.0245(17) Uani 1 1 d . . . . .
C37 C 0.7517(7) 0.6596(6) 0.6922(5) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.7004 0.6780 0.6638 0.043 Uiso 1 1 calc R . . . .
C38 C 0.7089(7) 0.5800(6) 0.7040(5) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.7589 0.5576 0.7259 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.6740 0.5526 0.6642 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.6673 0.5801 0.7294 0.064 Uiso 1 1 calc GR . . . .
C39 C 0.8254(8) 0.6606(7) 0.6577(6) 0.053(3) Uani 1 1 d . . . . .
H39A H 0.8758 0.6412 0.6837 0.079 Uiso 1 1 calc GR . . . .
H39B H 0.8505 0.7102 0.6493 0.079 Uiso 1 1 calc GR . . . .
H39C H 0.7964 0.6309 0.6183 0.079 Uiso 1 1 calc GR . . . .
C40 C 1.0270(6) 0.7858(5) 0.8758(5) 0.035(2) Uani 1 1 d . . . . .
H40 H 1.0586 0.7952 0.8428 0.042 Uiso 1 1 calc R . . . .
C41 C 1.0550(7) 0.7204(6) 0.9087(5) 0.044(2) Uani 1 1 d . . . . .
H41A H 1.0376 0.6792 0.8781 0.066 Uiso 1 1 calc GR . . . .
H41B H 1.0232 0.7082 0.9403 0.066 Uiso 1 1 calc GR . . . .
H41C H 1.1223 0.7322 0.9285 0.066 Uiso 1 1 calc GR . . . .
C42 C 1.0645(7) 0.8543(6) 0.9230(6) 0.045(3) Uani 1 1 d . . . . .
H42A H 1.0368 0.8462 0.9570 0.068 Uiso 1 1 calc GR . . . .
H42B H 1.0480 0.8960 0.9015 0.068 Uiso 1 1 calc GR . . . .
H42C H 1.1321 0.8634 0.9397 0.068 Uiso 1 1 calc GR . . . .
C43 C 0.7018(6) 0.8057(5) 0.8732(4) 0.0293(18) Uani 1 1 d . . . . .
H43 H 0.6353 0.7823 0.8513 0.035 Uiso 1 1 calc R . . . .
C44 C 0.7167(7) 0.8893(6) 0.8689(5) 0.040(2) Uani 1 1 d . . . . .
H44A H 0.7135 0.9010 0.8261 0.060 Uiso 1 1 calc GR . . . .
H44B H 0.7777 0.9136 0.8969 0.060 Uiso 1 1 calc GR . . . .
H44C H 0.6683 0.9054 0.8810 0.060 Uiso 1 1 calc GR . . . .
C45 C 0.7229(7) 0.7897(6) 0.9433(4) 0.035(2) Uani 1 1 d . . . . .
H45A H 0.7857 0.8167 0.9663 0.053 Uiso 1 1 calc GR . . . .
H45B H 0.7180 0.7381 0.9471 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.6780 0.8045 0.9605 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.5668(6) 0.8020(5) 0.7325(4) 0.0273(17) Uani 1 1 d . . . . .
H46A H 0.5523 0.8091 0.7718 0.033 Uiso 1 1 calc R . . . .
H46B H 0.6207 0.8413 0.7321 0.033 Uiso 1 1 calc R . . . .
C47 C 0.4981(7) 0.8128(5) 0.5949(4) 0.035(2) Uani 1 1 d . . . . .
H47A H 0.4454 0.8188 0.5604 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.5147 0.7681 0.5866 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.5511 0.8538 0.5989 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.4461(7) 0.8953(5) 0.6832(5) 0.033(2) Uani 1 1 d . . . . .
H48A H 0.4407 0.8979 0.7253 0.050 Uiso 1 1 calc GR . . . .
H48B H 0.3886 0.9009 0.6531 0.050 Uiso 1 1 calc GR . . . .
H48C H 0.4981 0.9339 0.6800 0.050 Uiso 1 1 calc GR . . . .
U2 U 0.28724(2) 0.77421(2) 0.19772(2) 0.01890(8) Uani 1 1 d . . . . .
P3 P 0.60340(14) 0.82103(12) 0.23603(9) 0.0228(4) Uani 1 1 d . . . . .
P4 P 0.46604(14) 0.67479(11) 0.17574(10) 0.0228(4) Uani 1 1 d . . . . .
Si5 Si 0.32115(16) 0.68894(13) 0.37031(10) 0.0231(4) Uani 1 1 d . . . . .
Si6 Si 0.12307(17) 0.57026(13) 0.10865(11) 0.0274(5) Uani 1 1 d . . . . .
Si7 Si 0.04175(18) 0.84982(15) 0.12088(11) 0.0325(5) Uani 1 1 d . . . . .
Si8 Si 0.41640(17) 0.93427(13) 0.09527(10) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.3842(4) 0.7107(3) 0.1695(3) 0.0222(11) Uani 1 1 d . . . . .
N3 N 0.3098(5) 0.8603(4) 0.2769(3) 0.0234(14) Uani 1 1 d . . . . .
H3 H 0.2708 0.8786 0.2898 0.028 Uiso 1 1 calc R . . . .
N4 N 0.4414(5) 0.8372(3) 0.2576(3) 0.0197(13) Uani 1 1 d . . . . .
C49 C 0.2451(6) 0.6818(4) 0.2870(4) 0.0223(16) Uani 1 1 d . . . . .
C50 C 0.2427(6) 0.6328(4) 0.2363(4) 0.0244(16) Uani 1 1 d . . . . .
H50 H 0.2860 0.6043 0.2385 0.029 Uiso 1 1 calc R . . . .
C51 C 0.1641(6) 0.6340(5) 0.1819(4) 0.0276(18) Uani 1 1 d . . . . .
C52 C 0.1158(6) 0.6824(5) 0.1997(4) 0.0259(17) Uani 1 1 d . . . . .
H52 H 0.0614 0.6939 0.1739 0.031 Uiso 1 1 calc R . . . .
C53 C 0.1631(6) 0.7105(5) 0.2630(4) 0.0255(17) Uani 1 1 d . . . . .
H53 H 0.1440 0.7428 0.2857 0.031 Uiso 1 1 calc R . . . .
C54 C 0.2808(7) 0.5993(5) 0.4025(4) 0.037(2) Uani 1 1 d . . . . .
H54A H 0.2152 0.5919 0.4000 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.3178 0.5999 0.4460 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.2887 0.5601 0.3781 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.3054(7) 0.7655(5) 0.4176(4) 0.034(2) Uani 1 1 d . . . . .
H55A H 0.3416 0.8116 0.4093 0.051 Uiso 1 1 calc GR . . . .
H55B H 0.3270 0.7582 0.4621 0.051 Uiso 1 1 calc GR . . . .
H55C H 0.2397 0.7660 0.4059 0.051 Uiso 1 1 calc GR . . . .
C56 C 0.4494(7) 0.7023(6) 0.3760(5) 0.038(2) Uani 1 1 d . . . . .
H56A H 0.4567 0.6640 0.3503 0.056 Uiso 1 1 calc GR . . . .
H56B H 0.4854 0.7005 0.4194 0.056 Uiso 1 1 calc GR . . . .
H56C H 0.4718 0.7492 0.3613 0.056 Uiso 1 1 calc GR . . . .
C57 C -0.0008(7) 0.5751(7) 0.0649(5) 0.047(3) Uani 1 1 d . . . . .
H57A H -0.0010 0.6244 0.0533 0.071 Uiso 1 1 calc GR . . . .
H57B H -0.0406 0.5613 0.0918 0.071 Uiso 1 1 calc GR . . . .
H57C H -0.0242 0.5421 0.0273 0.071 Uiso 1 1 calc GR . . . .
C58 C 0.1266(10) 0.4752(6) 0.1348(5) 0.055(3) Uani 1 1 d . . . . .
H58A H 0.1910 0.4734 0.1550 0.082 Uiso 1 1 calc GR . . . .
H58B H 0.0999 0.4402 0.0985 0.082 Uiso 1 1 calc GR . . . .
H58C H 0.0907 0.4634 0.1643 0.082 Uiso 1 1 calc GR . . . .
C59 C 0.1973(7) 0.5907(5) 0.0533(4) 0.0329(19) Uani 1 1 d . . . . .
H59A H 0.1940 0.6378 0.0370 0.049 Uiso 1 1 calc GR . . . .
H59B H 0.1740 0.5535 0.0188 0.049 Uiso 1 1 calc GR . . . .
H59C H 0.2618 0.5914 0.0759 0.049 Uiso 1 1 calc GR . . . .
C60 C 0.1545(6) 0.8357(5) 0.1137(4) 0.0273(18) Uani 1 1 d . . . . .
C61 C 0.2408(6) 0.8903(5) 0.1287(4) 0.0281(18) Uani 1 1 d . . . . .
H61 H 0.2524 0.9344 0.1524 0.034 Uiso 1 1 calc R . . . .
C62 C 0.3077(6) 0.8693(5) 0.1031(4) 0.0245(16) Uani 1 1 d . . . . .
C63 C 0.2614(6) 0.7995(5) 0.0711(4) 0.0232(16) Uani 1 1 d . . . . .
H63 H 0.2875 0.7720 0.0491 0.028 Uiso 1 1 calc R . . . .
C64 C 0.1699(6) 0.7778(5) 0.0774(4) 0.0251(17) Uani 1 1 d . . . . .
H64 H 0.1264 0.7336 0.0609 0.030 Uiso 1 1 calc R . . . .
C65 C 0.0289(8) 0.9404(7) 0.0879(5) 0.046(3) Uani 1 1 d . . . . .
H65A H 0.0786 0.9793 0.1138 0.069 Uiso 1 1 calc GR . . . .
H65B H -0.0313 0.9482 0.0878 0.069 Uiso 1 1 calc GR . . . .
H65C H 0.0330 0.9401 0.0453 0.069 Uiso 1 1 calc GR . . . .
C66 C 0.0392(7) 0.8543(6) 0.2049(4) 0.036(2) Uani 1 1 d . . . . .
H66A H 0.0995 0.8818 0.2316 0.054 Uiso 1 1 calc GR . . . .
H66B H 0.0260 0.8054 0.2185 0.054 Uiso 1 1 calc GR . . . .
H66C H -0.0092 0.8780 0.2078 0.054 Uiso 1 1 calc GR . . . .
C67 C -0.0577(7) 0.7755(6) 0.0733(5) 0.041(2) Uani 1 1 d . . . . .
H67A H -0.0548 0.7299 0.0926 0.062 Uiso 1 1 calc GR . . . .
H67B H -0.0531 0.7710 0.0310 0.062 Uiso 1 1 calc GR . . . .
H67C H -0.1166 0.7870 0.0715 0.062 Uiso 1 1 calc GR . . . .
C68 C 0.3781(8) 0.9934(5) 0.0301(4) 0.037(2) Uani 1 1 d . . . . .
H68A H 0.3588 0.9654 -0.0100 0.055 Uiso 1 1 calc GR . . . .
H68B H 0.4297 1.0346 0.0314 0.055 Uiso 1 1 calc GR . . . .
H68C H 0.3258 1.0108 0.0352 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.4767(7) 0.9939(5) 0.1701(4) 0.036(2) Uani 1 1 d . . . . .
H69A H 0.4326 1.0175 0.1805 0.054 Uiso 1 1 calc GR . . . .
H69B H 0.5288 1.0306 0.1646 0.054 Uiso 1 1 calc GR . . . .
H69C H 0.4997 0.9644 0.2038 0.054 Uiso 1 1 calc GR . . . .
C70 C 0.4968(6) 0.8834(5) 0.0748(4) 0.0308(19) Uani 1 1 d . . . . .
H70A H 0.5157 0.8518 0.1078 0.046 Uiso 1 1 calc GR . . . .
H70B H 0.5519 0.9178 0.0707 0.046 Uiso 1 1 calc GR . . . .
H70C H 0.4644 0.8543 0.0354 0.046 Uiso 1 1 calc GR . . . .
C71 C 0.4067(6) 0.8733(4) 0.2974(4) 0.0223(16) Uani 1 1 d . . . . .
C72 C 0.4816(6) 0.9123(4) 0.3480(4) 0.0232(16) Uani 1 1 d . . . . .
C73 C 0.4845(6) 0.9554(5) 0.4026(4) 0.0265(17) Uani 1 1 d . . . . .
H73 H 0.4288 0.9599 0.4101 0.032 Uiso 1 1 calc R . . . .
C74 C 0.5703(7) 0.9895(5) 0.4435(4) 0.0298(18) Uani 1 1 d . . . . .
H74 H 0.5728 1.0169 0.4794 0.036 Uiso 1 1 calc R . . . .
C75 C 0.6557(7) 0.9842(5) 0.4325(4) 0.0315(19) Uani 1 1 d . . . . .
H75 H 0.7131 1.0099 0.4604 0.038 Uiso 1 1 calc R . . . .
C76 C 0.6558(6) 0.9418(5) 0.3816(4) 0.0279(18) Uani 1 1 d . . . . .
H76 H 0.7128 0.9391 0.3752 0.033 Uiso 1 1 calc R . . . .
C77 C 0.5688(6) 0.9023(5) 0.3389(4) 0.0243(16) Uani 1 1 d . . . . .
C78 C 0.5411(5) 0.8550(4) 0.2838(4) 0.0203(15) Uani 1 1 d . . . . .
C79 C 0.7307(6) 0.8474(4) 0.2809(4) 0.0223(16) Uani 1 1 d . U . . .
C80 C 0.7887(6) 0.9006(5) 0.2546(4) 0.0248(16) Uani 1 1 d . . . . .
C81 C 0.8852(6) 0.9248(5) 0.2863(4) 0.0258(17) Uani 1 1 d . . . . .
H81 H 0.9224 0.9596 0.2683 0.031 Uiso 1 1 calc R . . . .
C82 C 0.9278(6) 0.8989(5) 0.3434(4) 0.0257(17) Uani 1 1 d . . . . .
C83 C 0.8707(6) 0.8482(5) 0.3704(4) 0.0279(18) Uani 1 1 d . . . . .
H83 H 0.8982 0.8305 0.4089 0.033 Uiso 1 1 calc R . . . .
C84 C 0.7734(6) 0.8231(5) 0.3415(4) 0.0257(17) Uani 1 1 d . . . . .
C85 C 0.7494(6) 0.9331(5) 0.1920(4) 0.0302(19) Uani 1 1 d . . . . .
H85 H 0.6879 0.9002 0.1699 0.036 Uiso 1 1 calc R . . . .
C86 C 0.7322(11) 1.0063(8) 0.2040(6) 0.062(4) Uani 1 1 d . . . . .
H86A H 0.7917 1.0420 0.2190 0.093 Uiso 1 1 calc GR . . . .
H86B H 0.6994 1.0032 0.2354 0.093 Uiso 1 1 calc GR . . . .
H86C H 0.6945 1.0208 0.1653 0.093 Uiso 1 1 calc GR . . . .
C87 C 0.8110(9) 0.9385(8) 0.1481(5) 0.052(3) Uani 1 1 d . . . . .
H87A H 0.8257 0.8920 0.1437 0.078 Uiso 1 1 calc GR . . . .
H87B H 0.8685 0.9756 0.1657 0.078 Uiso 1 1 calc GR . . . .
H87C H 0.7775 0.9513 0.1072 0.078 Uiso 1 1 calc GR . . . .
C88 C 1.0333(6) 0.9247(6) 0.3751(4) 0.032(2) Uani 1 1 d . . . . .
H88 H 1.0600 0.9599 0.3485 0.038 Uiso 1 1 calc R . . . .
C89 C 1.0527(7) 0.9644(6) 0.4403(5) 0.042(2) Uani 1 1 d . . . . .
H89A H 1.0257 1.0064 0.4350 0.063 Uiso 1 1 calc GR . . . .
H89B H 1.1198 0.9803 0.4601 0.063 Uiso 1 1 calc GR . . . .
H89C H 1.0248 0.9314 0.4665 0.063 Uiso 1 1 calc GR . . . .
C90 C 1.0828(7) 0.8625(6) 0.3826(5) 0.040(2) Uani 1 1 d . . . . .
H90A H 1.0622 0.8298 0.4118 0.061 Uiso 1 1 calc GR . . . .
H90B H 1.1500 0.8822 0.3985 0.061 Uiso 1 1 calc GR . . . .
H90C H 1.0676 0.8361 0.3421 0.061 Uiso 1 1 calc GR . . . .
C91 C 0.7194(7) 0.7685(5) 0.3768(4) 0.0300(19) Uani 1 1 d . . . . .
H91 H 0.6516 0.7633 0.3563 0.036 Uiso 1 1 calc R . . . .
C92 C 0.7404(7) 0.7912(6) 0.4468(4) 0.036(2) Uani 1 1 d . . . . .
H92A H 0.8056 0.7936 0.4686 0.054 Uiso 1 1 calc GR . . . .
H92B H 0.7007 0.7558 0.4650 0.054 Uiso 1 1 calc GR . . . .
H92C H 0.7279 0.8387 0.4510 0.054 Uiso 1 1 calc GR . . . .
C93 C 0.7405(7) 0.6922(5) 0.3706(5) 0.038(2) Uani 1 1 d . . . . .
H93A H 0.7323 0.6793 0.3268 0.057 Uiso 1 1 calc GR . . . .
H93B H 0.6979 0.6559 0.3859 0.057 Uiso 1 1 calc GR . . . .
H93C H 0.8046 0.6941 0.3952 0.057 Uiso 1 1 calc GR . . . .
C94 C 0.5703(6) 0.7191(5) 0.2393(4) 0.0244(16) Uani 1 1 d . . . . .
H94A H 0.6229 0.6992 0.2370 0.029 Uiso 1 1 calc R . . . .
H94B H 0.5590 0.7079 0.2796 0.029 Uiso 1 1 calc R . . . .
C95 C 0.4372(6) 0.5800(5) 0.1930(4) 0.0289(18) Uani 1 1 d . . . . .
H95A H 0.4263 0.5771 0.2337 0.043 Uiso 1 1 calc GR . . . .
H95B H 0.4887 0.5584 0.1935 0.043 Uiso 1 1 calc GR . . . .
H95C H 0.3811 0.5540 0.1610 0.043 Uiso 1 1 calc GR . . . .
C96 C 0.4945(6) 0.6766(5) 0.1027(4) 0.0274(17) Uani 1 1 d . . . . .
H96A H 0.5474 0.6552 0.1073 0.041 Uiso 1 1 calc GR . . . .
H96B H 0.5104 0.7266 0.0920 0.041 Uiso 1 1 calc GR . . . .
H96C H 0.4409 0.6490 0.0697 0.041 Uiso 1 1 calc GR . . . .
C97 C 0.7701(8) 0.6010(7) 0.1080(5) 0.048(3) Uani 1 1 d . . . . .
H97 H 0.7538 0.5639 0.0758 0.058 Uiso 1 1 calc R . . . .
C98 C 0.8367(8) 0.5988(6) 0.1652(5) 0.046(3) Uani 1 1 d . . . . .
H98 H 0.8668 0.5603 0.1711 0.056 Uiso 1 1 calc R . . . .
C99 C 0.8596(8) 0.6525(7) 0.2140(5) 0.051(3) Uani 1 1 d . . . . .
H99 H 0.9044 0.6500 0.2525 0.062 Uiso 1 1 calc R . . . .
C100 C 0.8146(8) 0.7107(7) 0.2050(6) 0.050(3) Uani 1 1 d . . . . .
H100 H 0.8285 0.7469 0.2375 0.060 Uiso 1 1 calc R . . . .
C101 C 0.7500(8) 0.7136(8) 0.1476(7) 0.057(3) Uani 1 1 d . . . . .
H101 H 0.7203 0.7524 0.1408 0.069 Uiso 1 1 calc R . . . .
C102 C 0.7287(8) 0.6588(8) 0.0996(6) 0.055(3) Uani 1 1 d . . . . .
H102 H 0.6851 0.6616 0.0608 0.066 Uiso 1 1 calc R . . . .
C103 C 0.2617(9) 0.0407(8) 0.3427(11) 0.082(6) Uani 1 1 d . . . . .
H103 H 0.3065 0.0128 0.3541 0.098 Uiso 1 1 calc R . . . .
C104 C 0.2456(11) 0.0846(9) 0.3903(6) 0.074(5) Uani 1 1 d . . . . .
H104 H 0.2816 0.0871 0.4326 0.088 Uiso 1 1 calc R . . . .
C105 C 0.1774(12) 0.1224(8) 0.3725(7) 0.070(4) Uani 1 1 d . . . . .
H105 H 0.1655 0.1501 0.4028 0.084 Uiso 1 1 calc R . . . .
C106 C 0.1264(11) 0.1198(8) 0.3106(8) 0.071(4) Uani 1 1 d . . . . .
H106 H 0.0789 0.1452 0.2987 0.085 Uiso 1 1 calc R . . . .
C107 C 0.1449(11) 0.0795(9) 0.2652(6) 0.068(4) Uani 1 1 d . . . . .
H107 H 0.1109 0.0795 0.2227 0.082 Uiso 1 1 calc R . . . .
C108 C 0.2107(11) 0.0406(8) 0.2813(8) 0.066(4) Uani 1 1 d . . . . .
H108 H 0.2215 0.0134 0.2500 0.079 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 2.336(5) . ?
U1 N1 2.267(6) . ?
U1 N2 2.369(7) . ?
U1 C1 2.780(8) . ?
U1 C2 2.783(9) . ?
U1 C3 2.793(8) . ?
U1 C4 2.755(8) . ?
U1 C5 2.751(8) . ?
U1 C13 2.781(8) . ?
U1 C14 2.757(8) . ?
U1 C15 2.746(8) . ?
U1 C23 2.779(8) . ?
P1 C30 1.804(8) . ?
P1 C31 1.864(8) . ?
P1 C46 1.859(9) . ?
P2 O1 1.511(6) . ?
P2 C46 1.805(9) . ?
P2 C47 1.777(9) . ?
P2 C48 1.783(10) . ?
Si1 C1 1.858(9) . ?
Si1 C6 1.865(10) . ?
Si1 C7 1.859(9) . ?
Si1 C8 1.887(9) . ?
Si2 C3 1.868(8) . ?
Si2 C9 1.858(10) . ?
Si2 C10 1.885(10) . ?
Si2 C11 1.873(9) . ?
Si3 C12 1.861(9) . ?
Si3 C17 1.864(11) . ?
Si3 C18 1.876(9) . ?
Si3 C19 1.882(10) . ?
Si4 C14 1.867(8) . ?
Si4 C20 1.870(10) . ?
Si4 C21 1.860(10) . ?
Si4 C22 1.875(10) . ?
N1 H1 0.8600 . ?
N1 C23 1.385(10) . ?
N2 C23 1.384(10) . ?
N2 C30 1.412(10) . ?
C1 C2 1.435(11) . ?
C1 C5 1.426(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.428(12) . ?
C3 C4 1.440(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(12) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.443(11) . ?
C12 C16 1.417(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(11) . ?
C14 C15 1.417(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.393(12) . ?
C24 C25 1.421(11) . ?
C24 C29 1.460(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.431(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.431(12) . ?
C29 C30 1.400(11) . ?
C31 C32 1.415(12) . ?
C31 C36 1.416(11) . ?
C32 C33 1.399(13) . ?
C32 C37 1.526(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(14) . ?
C34 C35 1.387(13) . ?
C34 C40 1.525(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(12) . ?
C36 C43 1.515(11) . ?
C37 H37 0.9800 . ?
C37 C38 1.539(15) . ?
C37 C39 1.525(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.507(14) . ?
C40 C42 1.539(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43 0.9800 . ?
C43 C44 1.537(14) . ?
C43 C45 1.531(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
U2 O2 2.307(5) . ?
U2 N3 2.272(7) . ?
U2 N4 2.356(7) . ?
U2 C49 2.743(7) . ?
U2 C50 2.779(8) . ?
U2 C52 2.786(8) . ?
U2 C53 2.759(8) . ?
U2 C60 2.783(8) . ?
U2 C61 2.765(9) . ?
U2 C63 2.765(8) . ?
U2 C64 2.747(8) . ?
U2 C71 2.774(8) . ?
P3 C78 1.808(8) . ?
P3 C79 1.849(8) . ?
P3 C94 1.866(9) . ?
P4 O2 1.519(6) . ?
P4 C94 1.807(8) . ?
P4 C95 1.797(9) . ?
P4 C96 1.784(8) . ?
Si5 C49 1.852(8) . ?
Si5 C54 1.867(9) . ?
Si5 C55 1.872(9) . ?
Si5 C56 1.875(10) . ?
Si6 C51 1.868(8) . ?
Si6 C57 1.874(10) . ?
Si6 C58 1.881(11) . ?
Si6 C59 1.875(9) . ?
Si7 C60 1.845(9) . ?
Si7 C65 1.878(11) . ?
Si7 C66 1.869(9) . ?
Si7 C67 1.852(11) . ?
Si8 C62 1.867(9) . ?
Si8 C68 1.859(9) . ?
Si8 C69 1.859(9) . ?
Si8 C70 1.862(9) . ?
N3 H3 0.8600 . ?
N3 C71 1.373(11) . ?
N4 C71 1.392(10) . ?
N4 C78 1.415(10) . ?
C49 C50 1.432(11) . ?
C49 C53 1.432(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.433(12) . ?
C51 C52 1.411(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.408(11) . ?
C53 H53 0.9300 . ?
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 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 C61 1.416(13) . ?
C60 C64 1.447(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.424(11) . ?
C62 C63 1.409(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.405(12) . ?
C64 H64 0.9300 . ?
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 1.398(11) . ?
C72 C73 1.435(11) . ?
C72 C77 1.449(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.362(12) . ?
C74 H74 0.9300 . ?
C74 C75 1.414(13) . ?
C75 H75 0.9300 . ?
C75 C76 1.376(13) . ?
C76 H76 0.9300 . ?
C76 C77 1.417(12) . ?
C77 C78 1.404(11) . ?
C79 C80 1.415(11) . ?
C79 C84 1.433(11) . ?
C80 C81 1.395(12) . ?
C80 C85 1.526(11) . ?
C81 H81 0.9300 . ?
C81 C82 1.385(12) . ?
C82 C83 1.391(12) . ?
C82 C88 1.512(11) . ?
C83 H83 0.9300 . ?
C83 C84 1.395(12) . ?
C84 C91 1.522(11) . ?
C85 H85 0.9800 . ?
C85 C86 1.491(15) . ?
C85 C87 1.521(13) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88 0.9800 . ?
C88 C89 1.536(13) . ?
C88 C90 1.511(14) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91 0.9800 . ?
C91 C92 1.523(12) . ?
C91 C93 1.550(14) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97 0.9300 . ?
C97 C98 1.378(16) . ?
C97 C102 1.359(18) . ?
C98 H98 0.9300 . ?
C98 C99 1.382(17) . ?
C99 H99 0.9300 . ?
C99 C100 1.401(18) . ?
C100 H100 0.9300 . ?
C100 C101 1.369(17) . ?
C101 H101 0.9300 . ?
C101 C102 1.388(19) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C103 C104 1.44(2) . ?
C103 C108 1.35(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.35(2) . ?
C105 H105 0.9300 . ?
C105 C106 1.35(2) . ?
C106 H106 0.9300 . ?
C106 C107 1.38(2) . ?
C107 H107 0.9300 . ?
C107 C108 1.34(2) . ?
C108 H108 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 N2 76.0(2) . . ?
O1 U1 C1 89.8(2) . . ?
O1 U1 C2 119.5(2) . . ?
O1 U1 C3 125.0(2) . . ?
O1 U1 C4 96.7(2) . . ?
O1 U1 C5 76.7(2) . . ?
O1 U1 C13 73.9(2) . . ?
O1 U1 C14 97.5(2) . . ?
O1 U1 C15 122.2(2) . . ?
O1 U1 C23 105.4(2) . . ?
N1 U1 O1 135.0(2) . . ?
N1 U1 N2 59.4(2) . . ?
N1 U1 C1 95.4(2) . . ?
N1 U1 C2 76.6(2) . . ?
N1 U1 C3 90.5(2) . . ?
N1 U1 C4 120.3(2) . . ?
N1 U1 C5 123.6(2) . . ?
N1 U1 C13 112.7(2) . . ?
N1 U1 C14 83.1(2) . . ?
N1 U1 C15 77.6(2) . . ?
N1 U1 C23 29.7(2) . . ?
N2 U1 C1 88.8(2) . . ?
N2 U1 C2 98.7(2) . . ?
N2 U1 C3 127.9(2) . . ?
N2 U1 C4 138.1(2) . . ?
N2 U1 C5 111.0(2) . . ?
N2 U1 C13 109.0(2) . . ?
N2 U1 C14 97.9(2) . . ?
N2 U1 C15 117.9(2) . . ?
N2 U1 C23 29.9(2) . . ?
C1 U1 C2 29.9(2) . . ?
C1 U1 C3 50.0(2) . . ?
C1 U1 C13 151.5(2) . . ?
C2 U1 C3 29.7(2) . . ?
C4 U1 C1 49.6(2) . . ?
C4 U1 C2 48.7(2) . . ?
C4 U1 C3 30.1(2) . . ?
C4 U1 C13 108.3(2) . . ?
C4 U1 C14 124.0(2) . . ?
C4 U1 C23 137.8(2) . . ?
C5 U1 C1 29.9(2) . . ?
C5 U1 C2 48.5(2) . . ?
C5 U1 C3 49.3(2) . . ?
C5 U1 C4 29.7(2) . . ?
C5 U1 C13 121.8(2) . . ?
C5 U1 C14 147.8(2) . . ?
C5 U1 C23 123.6(2) . . ?
C13 U1 C2 151.8(2) . . ?
C13 U1 C3 122.2(2) . . ?
C14 U1 C1 171.1(3) . . ?
C14 U1 C2 142.1(2) . . ?
C14 U1 C3 121.1(2) . . ?
C14 U1 C13 29.9(2) . . ?
C14 U1 C23 88.7(2) . . ?
C15 U1 C1 141.2(2) . . ?
C15 U1 C2 113.3(2) . . ?
C15 U1 C3 91.6(2) . . ?
C15 U1 C4 101.1(2) . . ?
C15 U1 C5 130.4(3) . . ?
C15 U1 C13 48.4(2) . . ?
C15 U1 C14 29.9(2) . . ?
C15 U1 C23 96.9(2) . . ?
C23 U1 C1 94.4(2) . . ?
C23 U1 C2 89.1(2) . . ?
C23 U1 C3 112.5(2) . . ?
C23 U1 C13 112.2(2) . . ?
C30 P1 C31 105.9(4) . . ?
C30 P1 C46 103.0(4) . . ?
C46 P1 C31 103.0(4) . . ?
O1 P2 C46 112.1(4) . . ?
O1 P2 C47 110.8(4) . . ?
O1 P2 C48 112.4(4) . . ?
C47 P2 C46 110.0(4) . . ?
C47 P2 C48 107.6(4) . . ?
C48 P2 C46 103.5(4) . . ?
C1 Si1 C6 111.8(4) . . ?
C1 Si1 C7 109.9(4) . . ?
C1 Si1 C8 106.9(4) . . ?
C6 Si1 C8 108.7(4) . . ?
C7 Si1 C6 109.8(4) . . ?
C7 Si1 C8 109.6(4) . . ?
C3 Si2 C10 106.6(4) . . ?
C3 Si2 C11 115.3(4) . . ?
C9 Si2 C3 107.4(4) . . ?
C9 Si2 C10 110.4(4) . . ?
C9 Si2 C11 110.2(4) . . ?
C11 Si2 C10 106.8(5) . . ?
C12 Si3 C17 108.4(4) . . ?
C12 Si3 C18 114.3(4) . . ?
C12 Si3 C19 108.9(4) . . ?
C17 Si3 C18 108.6(5) . . ?
C17 Si3 C19 108.8(5) . . ?
C18 Si3 C19 107.7(5) . . ?
C14 Si4 C20 106.9(4) . . ?
C14 Si4 C22 109.8(4) . . ?
C20 Si4 C22 110.4(4) . . ?
C21 Si4 C14 113.3(4) . . ?
C21 Si4 C20 106.7(4) . . ?
C21 Si4 C22 109.7(5) . . ?
P2 O1 U1 158.2(3) . . ?
U1 N1 H1 132.0 . . ?
C23 N1 U1 96.1(5) . . ?
C23 N1 H1 132.0 . . ?
C23 N2 U1 91.7(5) . . ?
C23 N2 C30 107.1(6) . . ?
C30 N2 U1 159.9(5) . . ?
Si1 C1 U1 127.4(4) . . ?
C2 C1 U1 75.1(5) . . ?
C2 C1 Si1 124.0(6) . . ?
C5 C1 U1 73.9(5) . . ?
C5 C1 Si1 129.0(6) . . ?
C5 C1 C2 105.3(7) . . ?
U1 C2 H2 116.5 . . ?
C1 C2 U1 75.0(5) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 U1 75.6(5) . . ?
C3 C2 C1 110.6(7) . . ?
C3 C2 H2 124.7 . . ?
Si2 C3 U1 129.5(4) . . ?
C2 C3 U1 74.7(5) . . ?
C2 C3 Si2 125.5(6) . . ?
C2 C3 C4 105.6(7) . . ?
C4 C3 U1 73.5(5) . . ?
C4 C3 Si2 126.9(6) . . ?
U1 C4 H4 115.0 . . ?
C3 C4 U1 76.4(5) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 U1 75.0(5) . . ?
C5 C4 C3 108.7(7) . . ?
C5 C4 H4 125.7 . . ?
U1 C5 H5 115.4 . . ?
C1 C5 U1 76.2(5) . . ?
C1 C5 H5 125.1 . . ?
C4 C5 U1 75.3(5) . . ?
C4 C5 C1 109.8(7) . . ?
C4 C5 H5 125.1 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 125.1(4) . . ?
C13 C12 U1 73.4(5) . . ?
C13 C12 Si3 126.6(7) . . ?
C16 C12 U1 74.7(5) . . ?
C16 C12 Si3 127.6(6) . . ?
C16 C12 C13 104.9(7) . . ?
U1 C13 H13 116.1 . . ?
C12 C13 U1 76.7(5) . . ?
C12 C13 H13 124.8 . . ?
C14 C13 U1 74.1(5) . . ?
C14 C13 C12 110.3(8) . . ?
C14 C13 H13 124.8 . . ?
Si4 C14 U1 122.2(4) . . ?
C13 C14 U1 76.0(4) . . ?
C13 C14 Si4 126.4(7) . . ?
C15 C14 U1 74.6(5) . . ?
C15 C14 Si4 127.5(6) . . ?
C15 C14 C13 105.3(7) . . ?
U1 C15 H15 113.7 . . ?
C14 C15 U1 75.5(5) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 U1 77.7(5) . . ?
C16 C15 C14 109.6(7) . . ?
C16 C15 H15 125.2 . . ?
U1 C16 H16 117.5 . . ?
C12 C16 U1 76.2(5) . . ?
C12 C16 H16 125.1 . . ?
C15 C16 U1 73.0(5) . . ?
C15 C16 C12 109.8(7) . . ?
C15 C16 H16 125.1 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 U1 54.2(4) . . ?
N1 C23 C24 136.7(7) . . ?
N2 C23 U1 58.4(4) . . ?
N2 C23 N1 112.3(7) . . ?
N2 C23 C24 110.9(7) . . ?
C24 C23 U1 167.7(6) . . ?
C23 C24 C25 133.4(8) . . ?
C23 C24 C29 105.9(7) . . ?
C25 C24 C29 120.6(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(8) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(8) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(8) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 117.9(7) . . ?
C30 C29 C24 106.8(7) . . ?
C30 C29 C28 135.3(8) . . ?
N2 C30 P1 116.4(5) . . ?
C29 C30 P1 133.4(6) . . ?
C29 C30 N2 109.1(7) . . ?
C32 C31 P1 114.2(6) . . ?
C32 C31 C36 120.2(8) . . ?
C36 C31 P1 125.5(6) . . ?
C31 C32 C37 123.1(8) . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 C37 118.4(8) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(8) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 119.8(8) . . ?
C33 C34 C40 119.2(8) . . ?
C35 C34 C40 121.0(9) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(8) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C43 123.4(8) . . ?
C35 C36 C31 118.6(8) . . ?
C35 C36 C43 118.0(8) . . ?
C32 C37 H37 107.3 . . ?
C32 C37 C38 109.4(8) . . ?
C38 C37 H37 107.3 . . ?
C39 C37 C32 115.4(8) . . ?
C39 C37 H37 107.3 . . ?
C39 C37 C38 109.9(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40 107.1 . . ?
C34 C40 C42 114.1(8) . . ?
C41 C40 C34 111.1(8) . . ?
C41 C40 H40 107.1 . . ?
C41 C40 C42 109.9(8) . . ?
C42 C40 H40 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 H43 108.5 . . ?
C36 C43 C44 109.6(7) . . ?
C36 C43 C45 113.4(7) . . ?
C44 C43 H43 108.5 . . ?
C45 C43 H43 108.5 . . ?
C45 C43 C44 108.3(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P1 C46 H46A 108.9 . . ?
P1 C46 H46B 108.9 . . ?
P2 C46 P1 113.4(4) . . ?
P2 C46 H46A 108.9 . . ?
P2 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
P2 C47 H47A 109.5 . . ?
P2 C47 H47B 109.5 . . ?
P2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P2 C48 H48A 109.5 . . ?
P2 C48 H48B 109.5 . . ?
P2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 U2 N4 75.8(2) . . ?
O2 U2 C49 96.0(2) . . ?
O2 U2 C50 73.2(2) . . ?
O2 U2 C52 112.4(2) . . ?
O2 U2 C53 121.5(2) . . ?
O2 U2 C60 125.3(2) . . ?
O2 U2 C61 119.0(2) . . ?
O2 U2 C63 76.9(2) . . ?
O2 U2 C64 96.9(2) . . ?
O2 U2 C71 104.8(2) . . ?
N3 U2 O2 134.0(2) . . ?
N3 U2 N4 59.5(2) . . ?
N3 U2 C49 81.4(2) . . ?
N3 U2 C50 111.3(2) . . ?
N3 U2 C52 100.6(2) . . ?
N3 U2 C53 75.6(3) . . ?
N3 U2 C60 91.9(2) . . ?
N3 U2 C61 79.0(2) . . ?
N3 U2 C63 125.7(2) . . ?
N3 U2 C64 122.0(2) . . ?
N3 U2 C71 29.5(2) . . ?
N4 U2 C49 98.3(2) . . ?
N4 U2 C50 110.5(2) . . ?
N4 U2 C52 146.5(2) . . ?
N4 U2 C53 117.8(2) . . ?
N4 U2 C60 126.0(2) . . ?
N4 U2 C61 96.9(2) . . ?
N4 U2 C63 109.2(2) . . ?
N4 U2 C64 136.1(2) . . ?
N4 U2 C71 30.1(2) . . ?
C49 U2 C50 30.0(2) . . ?
C49 U2 C52 49.6(2) . . ?
C49 U2 C53 30.2(2) . . ?
C49 U2 C60 123.3(2) . . ?
C49 U2 C61 144.4(2) . . ?
C49 U2 C63 148.5(2) . . ?
C49 U2 C64 125.6(2) . . ?
C49 U2 C71 87.6(2) . . ?
C50 U2 C52 48.2(2) . . ?
C50 U2 C60 122.8(3) . . ?
C53 U2 C50 48.4(3) . . ?
C53 U2 C52 29.4(2) . . ?
C53 U2 C60 93.5(2) . . ?
C53 U2 C61 115.2(2) . . ?
C53 U2 C63 132.2(2) . . ?
C53 U2 C71 95.5(2) . . ?
C60 U2 C52 77.3(3) . . ?
C61 U2 C50 152.4(3) . . ?
C61 U2 C52 105.7(3) . . ?
C61 U2 C60 29.6(3) . . ?
C61 U2 C71 89.6(3) . . ?
C63 U2 C50 121.4(2) . . ?
C63 U2 C52 104.3(2) . . ?
C63 U2 C60 49.4(2) . . ?
C63 U2 C61 48.1(2) . . ?
C63 U2 C71 123.9(2) . . ?
C64 U2 C50 108.4(3) . . ?
C64 U2 C52 76.7(2) . . ?
C64 U2 C53 103.1(2) . . ?
C64 U2 C60 30.3(2) . . ?
C64 U2 C61 48.5(3) . . ?
C64 U2 C63 29.5(2) . . ?
C64 U2 C71 138.1(2) . . ?
C71 U2 C50 112.0(2) . . ?
C71 U2 C52 124.3(2) . . ?
C71 U2 C60 112.5(2) . . ?
C78 P3 C79 107.0(4) . . ?
C78 P3 C94 104.2(4) . . ?
C79 P3 C94 103.9(4) . . ?
O2 P4 C94 112.4(4) . . ?
O2 P4 C95 112.0(4) . . ?
O2 P4 C96 109.7(4) . . ?
C95 P4 C94 106.0(4) . . ?
C96 P4 C94 109.4(4) . . ?
C96 P4 C95 107.1(4) . . ?
C49 Si5 C54 105.7(4) . . ?
C49 Si5 C55 110.8(4) . . ?
C49 Si5 C56 112.2(4) . . ?
C54 Si5 C55 109.6(5) . . ?
C54 Si5 C56 108.6(5) . . ?
C55 Si5 C56 109.8(5) . . ?
C51 Si6 C57 107.6(4) . . ?
C51 Si6 C58 107.3(5) . . ?
C51 Si6 C59 115.1(4) . . ?
C57 Si6 C58 111.1(6) . . ?
C57 Si6 C59 108.6(5) . . ?
C59 Si6 C58 107.2(5) . . ?
C60 Si7 C65 106.8(4) . . ?
C60 Si7 C66 112.9(4) . . ?
C60 Si7 C67 109.6(4) . . ?
C66 Si7 C65 108.1(5) . . ?
C67 Si7 C65 109.4(5) . . ?
C67 Si7 C66 110.0(5) . . ?
C68 Si8 C62 107.4(4) . . ?
C68 Si8 C70 109.0(4) . . ?
C69 Si8 C62 109.5(4) . . ?
C69 Si8 C68 108.4(4) . . ?
C69 Si8 C70 111.4(5) . . ?
C70 Si8 C62 110.9(4) . . ?
P4 O2 U2 159.7(3) . . ?
U2 N3 H3 132.0 . . ?
C71 N3 U2 96.0(5) . . ?
C71 N3 H3 132.0 . . ?
C71 N4 U2 91.8(5) . . ?
C71 N4 C78 106.5(6) . . ?
C78 N4 U2 160.5(5) . . ?
Si5 C49 U2 123.7(4) . . ?
C50 C49 U2 76.4(4) . . ?
C50 C49 Si5 126.4(6) . . ?
C50 C49 C53 104.8(7) . . ?
C53 C49 U2 75.5(4) . . ?
C53 C49 Si5 127.3(6) . . ?
U2 C50 H50 117.1 . . ?
C49 C50 U2 73.6(4) . . ?
C49 C50 H50 124.9 . . ?
C49 C50 C51 110.2(7) . . ?
C51 C50 U2 76.2(5) . . ?
C51 C50 H50 124.9 . . ?
Si6 C51 U2 125.2(4) . . ?
C50 C51 U2 74.1(5) . . ?
C50 C51 Si6 125.5(7) . . ?
C52 C51 U2 74.6(5) . . ?
C52 C51 Si6 127.5(7) . . ?
C52 C51 C50 106.1(7) . . ?
U2 C52 H52 116.1 . . ?
C51 C52 U2 76.2(5) . . ?
C51 C52 H52 125.4 . . ?
C53 C52 U2 74.2(5) . . ?
C53 C52 C51 109.1(7) . . ?
C53 C52 H52 125.4 . . ?
U2 C53 H53 116.0 . . ?
C49 C53 U2 74.3(4) . . ?
C49 C53 H53 125.2 . . ?
C52 C53 U2 76.4(5) . . ?
C52 C53 C49 109.6(7) . . ?
C52 C53 H53 125.2 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si5 C55 H55A 109.5 . . ?
Si5 C55 H55B 109.5 . . ?
Si5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si5 C56 H56A 109.5 . . ?
Si5 C56 H56B 109.5 . . ?
Si5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si6 C58 H58A 109.5 . . ?
Si6 C58 H58B 109.5 . . ?
Si6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si6 C59 H59A 109.5 . . ?
Si6 C59 H59B 109.5 . . ?
Si6 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si7 C60 U2 128.9(4) . . ?
C61 C60 U2 74.5(5) . . ?
C61 C60 Si7 125.0(7) . . ?
C61 C60 C64 104.4(7) . . ?
C64 C60 U2 73.5(5) . . ?
C64 C60 Si7 128.7(7) . . ?
U2 C61 H61 115.5 . . ?
C60 C61 U2 75.9(5) . . ?
C60 C61 H61 124.2 . . ?
C60 C61 C62 111.7(8) . . ?
C62 C61 U2 76.0(5) . . ?
C62 C61 H61 124.2 . . ?
Si8 C62 U2 129.4(4) . . ?
C61 C62 U2 74.3(5) . . ?
C61 C62 Si8 124.1(7) . . ?
C63 C62 U2 74.4(5) . . ?
C63 C62 Si8 128.4(6) . . ?
C63 C62 C61 105.4(7) . . ?
U2 C63 H63 116.0 . . ?
C62 C63 U2 76.2(4) . . ?
C62 C63 H63 125.1 . . ?
C64 C63 U2 74.5(4) . . ?
C64 C63 C62 109.8(7) . . ?
C64 C63 H63 125.1 . . ?
U2 C64 H64 114.4 . . ?
C60 C64 U2 76.2(5) . . ?
C60 C64 H64 125.6 . . ?
C63 C64 U2 75.9(5) . . ?
C63 C64 C60 108.9(8) . . ?
C63 C64 H64 125.6 . . ?
Si7 C65 H65A 109.5 . . ?
Si7 C65 H65B 109.5 . . ?
Si7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si7 C66 H66A 109.5 . . ?
Si7 C66 H66B 109.5 . . ?
Si7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si7 C67 H67A 109.5 . . ?
Si7 C67 H67B 109.5 . . ?
Si7 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si8 C68 H68A 109.5 . . ?
Si8 C68 H68B 109.5 . . ?
Si8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si8 C69 H69A 109.5 . . ?
Si8 C69 H69B 109.5 . . ?
Si8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si8 C70 H70A 109.5 . . ?
Si8 C70 H70B 109.5 . . ?
Si8 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 U2 54.6(4) . . ?
N3 C71 N4 112.3(7) . . ?
N3 C71 C72 137.8(7) . . ?
N4 C71 U2 58.1(4) . . ?
N4 C71 C72 110.0(7) . . ?
C72 C71 U2 166.3(6) . . ?
C71 C72 C73 132.4(8) . . ?
C71 C72 C77 107.6(7) . . ?
C73 C72 C77 120.0(7) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.8(8) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(8) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.5(8) . . ?
C76 C75 H75 119.3 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.7(8) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 C72 118.3(7) . . ?
C78 C77 C72 105.6(7) . . ?
C78 C77 C76 135.9(8) . . ?
N4 C78 P3 114.7(5) . . ?
C77 C78 P3 134.6(6) . . ?
C77 C78 N4 110.3(7) . . ?
C80 C79 P3 116.1(6) . . ?
C80 C79 C84 117.9(7) . . ?
C84 C79 P3 125.8(6) . . ?
C79 C80 C85 122.2(7) . . ?
C81 C80 C79 119.8(7) . . ?
C81 C80 C85 118.0(7) . . ?
C80 C81 H81 118.7 . . ?
C82 C81 C80 122.5(8) . . ?
C82 C81 H81 118.7 . . ?
C81 C82 C83 117.9(8) . . ?
C81 C82 C88 120.9(8) . . ?
C83 C82 C88 121.2(8) . . ?
C82 C83 H83 119.0 . . ?
C82 C83 C84 122.0(8) . . ?
C84 C83 H83 119.0 . . ?
C79 C84 C91 123.9(8) . . ?
C83 C84 C79 119.6(8) . . ?
C83 C84 C91 116.4(8) . . ?
C80 C85 H85 107.3 . . ?
C86 C85 C80 110.5(8) . . ?
C86 C85 H85 107.3 . . ?
C86 C85 C87 110.5(10) . . ?
C87 C85 C80 113.7(8) . . ?
C87 C85 H85 107.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 H88 108.1 . . ?
C82 C88 C89 110.1(7) . . ?
C89 C88 H88 108.1 . . ?
C90 C88 C82 112.6(8) . . ?
C90 C88 H88 108.1 . . ?
C90 C88 C89 109.7(8) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C84 C91 H91 107.8 . . ?
C84 C91 C92 114.5(8) . . ?
C84 C91 C93 109.6(7) . . ?
C92 C91 H91 107.8 . . ?
C92 C91 C93 109.1(8) . . ?
C93 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
P3 C94 H94A 109.0 . . ?
P3 C94 H94B 109.0 . . ?
P4 C94 P3 112.9(4) . . ?
P4 C94 H94A 109.0 . . ?
P4 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
P4 C95 H95A 109.5 . . ?
P4 C95 H95B 109.5 . . ?
P4 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
P4 C96 H96A 109.5 . . ?
P4 C96 H96B 109.5 . . ?
P4 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 H97 120.8 . . ?
C102 C97 H97 120.8 . . ?
C102 C97 C98 118.4(12) . . ?
C97 C98 H98 119.3 . . ?
C97 C98 C99 121.4(11) . . ?
C99 C98 H98 119.3 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.2(11) . . ?
C100 C99 H99 120.4 . . ?
C99 C100 H100 120.4 . . ?
C101 C100 C99 119.2(12) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 119.9(12) . . ?
C102 C101 H101 120.0 . . ?
C97 C102 C101 121.7(12) . . ?
C97 C102 H102 119.1 . . ?
C101 C102 H102 119.1 . . ?
C104 C103 H103 120.5 . . ?
C108 C103 H103 120.5 . . ?
C108 C103 C104 119.0(13) . . ?
C103 C104 H104 120.5 . . ?
C105 C104 C103 119.0(13) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 H105 119.9 . . ?
C104 C105 C106 120.3(14) . . ?
C106 C105 H105 119.9 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0(14) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(14) . . ?
C108 C107 H107 119.4 . . ?
C103 C108 H108 119.8 . . ?
C107 C108 C103 120.4(14) . . ?
C107 C108 H108 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.103
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.767(2)
2 0.233(2)

####################################################################### 
# 
# 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 2089552'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H85 N O P2 Si4 U'
_chemical_formula_sum            'C47 H85 N O P2 Si4 U'
_chemical_formula_weight         1092.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1Si1
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.0980(4)
_cell_length_b                   11.5929(2)
_cell_length_c                   21.5294(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.4882(19)
_cell_angle_gamma                90
_cell_volume                     5423.24(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23986
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1840
_cell_measurement_theta_min      4.0890
_shelx_estimated_absorpt_T_max   0.314
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    10.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26976
_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    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_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  ?
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10819
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.729
_diffrn_reflns_theta_min         4.069
_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 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  92.00   0.50    0.09    --   46.95  56.00 121.00   50
  2  ω     94.00 177.00   0.50    0.20    --  104.75  56.00 121.00  166
  3  ω    120.00 175.00   0.50    0.20    --  104.75  30.00-120.00  110
  4  ω     96.00 154.00   0.50    0.20    --  104.75  45.00-180.00  116
  5  ω    -18.00  26.00   0.50    0.09    --  -46.95  56.00 121.00   88
  6  ω   -103.00 -56.00   0.50    0.20    -- -102.00  77.00 -30.00   94
  7  ω    -69.00 -44.00   0.50    0.20    -- -102.00  61.00 -60.00   50
  8  ω    -69.00 -34.00   0.50    0.20    -- -102.00  61.00 -90.00   70
  9  ω    -68.00 -29.00   0.50    0.20    -- -102.00  61.00-180.00   78
 10  ω    -69.00 -32.00   0.50    0.20    -- -102.00  61.00-120.00   74
 11  ω    -62.00 -29.00   0.50    0.20    -- -102.00  56.00 121.00   66
 12  ω    -61.00 -35.00   0.50    0.09    --  -46.95  56.00 121.00   52
 13  ω   -173.00-144.00   0.50    0.20    -- -102.00 -56.00 -21.00   58
 14  ω   -175.00-143.00   0.50    0.20    -- -102.00 -15.00-120.00   64
 15  ω   -129.00-103.00   0.50    0.20    -- -102.00 -15.00-120.00   52
 16  ω   -118.00 -35.00   0.50    0.09    --  -46.95 -56.00 -21.00  166
 17  ω   -155.00 -96.00   0.50    0.20    -- -102.00 -45.00  60.00  118
 18  ω   -118.00 -72.00   0.50    0.09    --  -46.95-125.00  90.00   92
 19  ω   -118.00 -72.00   0.50    0.09    --  -46.95-125.00 -30.00   92
 20  ω    -20.00  47.00   0.50    0.09    --   46.95 -56.00 -21.00  134
 21  ω    -15.00  25.00   0.50    0.09    --   46.95 -19.00-180.00   80
 22  ω     35.00  71.00   0.50    0.20    --  104.75 -61.00-120.00   72
 23  ω     32.00  66.00   0.50    0.20    --  104.75 -56.00 -21.00   68
 24  ω     45.00  70.00   0.50    0.20    --  104.75 -61.00   0.00   50
 25  ω     46.00 102.00   0.50    0.20    --  104.75 -94.00 -60.00  112
 26  ω     84.00 109.00   0.50    0.20    --  104.75 -94.00  60.00   50
 27  ω     46.00  72.00   0.50    0.20    --  104.75 -94.00  60.00   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      -0.0432199000
_diffrn_orient_matrix_UB_12      0.0571754000
_diffrn_orient_matrix_UB_13      0.0396027000
_diffrn_orient_matrix_UB_21      -0.0312787000
_diffrn_orient_matrix_UB_22      0.0684193000
_diffrn_orient_matrix_UB_23      -0.0584989000
_diffrn_orient_matrix_UB_31      -0.0466542000
_diffrn_orient_matrix_UB_32      -0.0985367000
_diffrn_orient_matrix_UB_33      -0.0175681000
_diffrn_oxdiff_digest_frames     
;
01fff46e9c14aea7b91e88e66247f304b6022744f6c
;
_diffrn_oxdiff_digest_hkl        
;
01c18a59019a6167b780e3f83726accbf8b945
;
_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                9844
_reflns_number_total             10819
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.275
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.081
_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)+91.0861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.845(2)
 0.155(2)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C23(H23), C36(H36), C39(H39), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C32(H32), C34(H34)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.30198(2) 0.73173(2) 0.38544(2) 0.01961(9) Uani 1 1 d . . . . .
P1 P 0.24829(10) 0.42582(18) 0.43140(10) 0.0242(4) Uani 1 1 d . . . . .
P2 P 0.28682(11) 1.05264(19) 0.42281(11) 0.0299(5) Uani 1 1 d . . . . .
Si1 Si 0.29422(11) 0.4810(2) 0.24449(11) 0.0266(5) Uani 1 1 d . . . . .
Si2 Si 0.12870(11) 0.8453(2) 0.28312(11) 0.0266(5) Uani 1 1 d . . . . .
Si3 Si 0.46198(12) 0.8794(2) 0.33305(12) 0.0338(6) Uani 1 1 d . . . . .
Si4 Si 0.42272(11) 0.6320(2) 0.55441(11) 0.0265(5) Uani 1 1 d . . . . .
O1 O 0.2910(3) 0.9236(5) 0.4155(3) 0.0302(13) Uani 1 1 d . . . . .
N1 N 0.2400(3) 0.6707(6) 0.4516(3) 0.0189(13) Uani 1 1 d . . . . .
C1 C 0.2727(4) 0.6278(7) 0.2690(4) 0.0245(17) Uani 1 1 d . . . . .
C2 C 0.2148(4) 0.6554(7) 0.2867(4) 0.0237(17) Uani 1 1 d . . . . .
H2 H 0.1874 0.6014 0.2974 0.028 Uiso 1 1 calc R . . . .
C3 C 0.2053(4) 0.7759(7) 0.2855(4) 0.0247(17) Uani 1 1 d . . . . .
C4 C 0.2586(4) 0.8244(7) 0.2663(4) 0.0237(17) Uani 1 1 d . . . . .
H4 H 0.2646 0.9033 0.2625 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2990(4) 0.7449(8) 0.2542(4) 0.0254(17) Uani 1 1 d . U . . .
H5 H 0.3356 0.7581 0.2398 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3288(6) 0.5051(9) 0.1725(5) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.2999 0.5452 0.1412 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.3388 0.4321 0.1559 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.3656 0.5505 0.1835 0.067 Uiso 1 1 calc GR . . . .
C7 C 0.3498(4) 0.3931(8) 0.3019(5) 0.035(2) Uani 1 1 d . . . . .
H7A H 0.3883 0.4332 0.3119 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.3560 0.3198 0.2833 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.3334 0.3814 0.3397 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.2220(5) 0.3953(8) 0.2263(5) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.2062 0.3828 0.2644 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.2305 0.3222 0.2087 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.1922 0.4365 0.1965 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.0697(4) 0.7297(9) 0.2621(5) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.0786 0.6862 0.2269 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.0297 0.7641 0.2509 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.0704 0.6793 0.2976 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.1176(4) 0.9178(8) 0.3572(4) 0.0319(19) Uani 1 1 d . . . . .
H10A H 0.1378 0.8740 0.3929 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.0744 0.9229 0.3582 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.1349 0.9940 0.3588 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.1189(4) 0.9593(8) 0.2199(5) 0.034(2) Uani 1 1 d . . . . .
H11A H 0.1509 1.0158 0.2300 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.0796 0.9958 0.2174 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.1213 0.9243 0.1800 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.4253(4) 0.7742(7) 0.3790(4) 0.0244(17) Uani 1 1 d . . . . .
C13 C 0.4225(4) 0.7819(8) 0.4453(4) 0.0245(17) Uani 1 1 d . . . . .
H13 H 0.4285 0.8494 0.4688 0.029 Uiso 1 1 calc R . . . .
C14 C 0.4094(4) 0.6743(8) 0.4695(4) 0.0276(18) Uani 1 1 d . . . . .
C15 C 0.4046(4) 0.5953(8) 0.4179(4) 0.0296(19) Uani 1 1 d . . . . .
H15 H 0.3961 0.5169 0.4195 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4149(4) 0.6554(7) 0.3647(4) 0.0273(18) Uani 1 1 d . . . . .
H16 H 0.4149 0.6224 0.3253 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4102(5) 0.9910(10) 0.2884(5) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.3767 0.9537 0.2610 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.4331 1.0369 0.2636 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.3942 1.0398 0.3176 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.5226(5) 0.9551(11) 0.3905(5) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.5041 0.9910 0.4226 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.5418 1.0129 0.3687 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.5529 0.9004 0.4096 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.4996(6) 0.7967(11) 0.2753(5) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.5274 0.7407 0.2976 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.5219 0.8490 0.2533 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.4686 0.7581 0.2454 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.4999(4) 0.6949(9) 0.5901(4) 0.036(2) Uani 1 1 d . . . . .
H20A H 0.5295 0.6751 0.5643 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.5130 0.6643 0.6318 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.4966 0.7773 0.5923 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.4265(4) 0.4714(8) 0.5599(5) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.3899 0.4389 0.5354 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.4298 0.4484 0.6033 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.4618 0.4443 0.5440 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.3639(5) 0.6875(9) 0.5989(4) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.3625 0.7702 0.5964 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.3746 0.6644 0.6424 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.3243 0.6565 0.5810 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.1996(4) 0.6756(7) 0.4999(4) 0.0247(17) Uani 1 1 d . . . . .
H23 H 0.2137 0.6161 0.5316 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2053(4) 0.7914(7) 0.5336(4) 0.0265(18) Uani 1 1 d . . . . .
H24A H 0.1903 0.8521 0.5037 0.032 Uiso 1 1 calc R . . . .
H24B H 0.2482 0.8069 0.5508 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1679(5) 0.7903(8) 0.5871(5) 0.036(2) Uani 1 1 d . . . . .
H25A H 0.1863 0.7362 0.6195 0.043 Uiso 1 1 calc R . . . .
H25B H 0.1692 0.8663 0.6061 0.043 Uiso 1 1 calc R . . . .
C26 C 0.1017(4) 0.7566(9) 0.5633(5) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.0814 0.8178 0.5366 0.048 Uiso 1 1 calc R . . . .
H26B H 0.0808 0.7485 0.5990 0.048 Uiso 1 1 calc R . . . .
C27 C 0.0956(4) 0.6435(7) 0.5258(5) 0.033(2) Uani 1 1 d . . . . .
H27A H 0.0526 0.6291 0.5084 0.040 Uiso 1 1 calc R . . . .
H27B H 0.1108 0.5800 0.5537 0.040 Uiso 1 1 calc R . . . .
C28 C 0.1325(4) 0.6507(8) 0.4721(4) 0.0314(19) Uani 1 1 d . . . . .
H28A H 0.1293 0.5783 0.4491 0.038 Uiso 1 1 calc R . . . .
H28B H 0.1160 0.7115 0.4429 0.038 Uiso 1 1 calc R . . . .
C29 C 0.2575(4) 0.5730(7) 0.4278(3) 0.0214(16) Uani 1 1 d . . . . .
C30 C 0.1874(4) 0.3833(7) 0.4783(4) 0.0235(17) Uani 1 1 d . . . . .
C31 C 0.2019(4) 0.3635(7) 0.5443(4) 0.0247(17) Uani 1 1 d . . . . .
C32 C 0.1590(4) 0.3072(8) 0.5737(4) 0.0273(18) Uani 1 1 d . . . . .
H32 H 0.1691 0.2930 0.6169 0.033 Uiso 1 1 calc R . . . .
C33 C 0.1018(4) 0.2712(7) 0.5415(4) 0.0286(18) Uani 1 1 d . . . . .
C34 C 0.0874(4) 0.2979(7) 0.4774(4) 0.0280(18) Uani 1 1 d . . . . .
H34 H 0.0488 0.2777 0.4549 0.034 Uiso 1 1 calc R . . . .
C35 C 0.1283(4) 0.3535(7) 0.4458(4) 0.0271(18) Uani 1 1 d . . . . .
C36 C 0.2639(4) 0.3949(7) 0.5836(4) 0.0262(17) Uani 1 1 d . . . . .
H36 H 0.2844 0.4472 0.5583 0.031 Uiso 1 1 calc R . . . .
C37 C 0.2579(4) 0.4577(8) 0.6440(4) 0.0294(19) Uani 1 1 d . . . . .
H37A H 0.2288 0.5196 0.6344 0.044 Uiso 1 1 calc GR . . . .
H37B H 0.2972 0.4884 0.6632 0.044 Uiso 1 1 calc GR . . . .
H37C H 0.2438 0.4049 0.6726 0.044 Uiso 1 1 calc GR . . . .
C38 C 0.3048(4) 0.2883(7) 0.5985(4) 0.0293(18) Uani 1 1 d . . . . .
H38A H 0.2842 0.2323 0.6201 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.3429 0.3101 0.6249 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.3130 0.2556 0.5599 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.0569(4) 0.2029(8) 0.5723(4) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.0155 0.2194 0.5487 0.041 Uiso 1 1 calc R . . . .
C40 C 0.0573(5) 0.2350(10) 0.6410(5) 0.043(2) Uani 1 1 d . . . . .
H40A H 0.0968 0.2167 0.6659 0.064 Uiso 1 1 calc GR . . . .
H40B H 0.0259 0.1924 0.6565 0.064 Uiso 1 1 calc GR . . . .
H40C H 0.0496 0.3161 0.6440 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.0679(6) 0.0765(10) 0.5659(6) 0.055(3) Uani 1 1 d . . . . .
H41A H 0.0623 0.0564 0.5220 0.082 Uiso 1 1 calc GR . . . .
H41B H 0.0393 0.0338 0.5857 0.082 Uiso 1 1 calc GR . . . .
H41C H 0.1092 0.0581 0.5861 0.082 Uiso 1 1 calc GR . . . .
C42 C 0.1067(4) 0.3785(8) 0.3751(4) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.1364 0.4316 0.3617 0.039 Uiso 1 1 calc R . . . .
C43 C 0.0436(4) 0.4359(8) 0.3612(5) 0.037(2) Uani 1 1 d . . . . .
H43A H 0.0131 0.3833 0.3709 0.056 Uiso 1 1 calc GR . . . .
H43B H 0.0340 0.4567 0.3173 0.056 Uiso 1 1 calc GR . . . .
H43C H 0.0440 0.5040 0.3867 0.056 Uiso 1 1 calc GR . . . .
C44 C 0.1061(5) 0.2666(10) 0.3357(5) 0.043(2) Uani 1 1 d . . . . .
H44A H 0.1467 0.2341 0.3422 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.0929 0.2841 0.2917 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.0781 0.2121 0.3487 0.065 Uiso 1 1 calc GR . . . .
C45 C 0.3593(5) 1.1147(9) 0.4566(5) 0.043(2) Uani 1 1 d . . . . .
H45A H 0.3748 1.0783 0.4963 0.064 Uiso 1 1 calc GR . . . .
H45B H 0.3542 1.1958 0.4631 0.064 Uiso 1 1 calc GR . . . .
H45C H 0.3879 1.1035 0.4285 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.2619(5) 1.1226(8) 0.3488(5) 0.037(2) Uani 1 1 d . . . . .
H46A H 0.2917 1.1101 0.3221 0.055 Uiso 1 1 calc GR . . . .
H46B H 0.2577 1.2038 0.3556 0.055 Uiso 1 1 calc GR . . . .
H46C H 0.2229 1.0914 0.3289 0.055 Uiso 1 1 calc GR . . . .
C47 C 0.2339(5) 1.0881(8) 0.4743(5) 0.037(2) Uani 1 1 d . . . . .
H47A H 0.1941 1.0569 0.4573 0.056 Uiso 1 1 calc GR . . . .
H47B H 0.2310 1.1704 0.4777 0.056 Uiso 1 1 calc GR . . . .
H47C H 0.2484 1.0558 0.5154 0.056 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.341(6) . ?
U1 N1 2.262(6) . ?
U1 C1 2.751(8) . ?
U1 C2 2.743(8) . ?
U1 C3 2.789(8) . ?
U1 C4 2.785(8) . ?
U1 C12 2.796(8) . ?
U1 C13 2.799(8) . ?
U1 C14 2.791(8) . ?
U1 C15 2.749(9) . ?
U1 C16 2.759(8) . ?
U1 C29 2.346(8) . ?
P1 C29 1.722(8) . ?
P1 C30 1.889(8) . ?
P2 O1 1.509(6) . ?
P2 C45 1.785(10) . ?
P2 C46 1.783(10) . ?
P2 C47 1.800(10) . ?
Si1 C1 1.868(9) . ?
Si1 C6 1.869(10) . ?
Si1 C7 1.876(10) . ?
Si1 C8 1.860(10) . ?
Si2 C3 1.867(9) . ?
Si2 C9 1.867(10) . ?
Si2 C10 1.859(9) . ?
Si2 C11 1.881(9) . ?
Si3 C12 1.848(9) . ?
Si3 C17 1.874(10) . ?
Si3 C18 1.868(11) . ?
Si3 C19 1.879(11) . ?
Si4 C14 1.863(8) . ?
Si4 C20 1.886(10) . ?
Si4 C21 1.866(10) . ?
Si4 C22 1.864(9) . ?
N1 C23 1.489(9) . ?
N1 C29 1.330(10) . ?
C1 C2 1.435(11) . ?
C1 C5 1.533(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(12) . ?
C3 C4 1.433(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.341(11) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.442(11) . ?
C12 C16 1.420(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.403(12) . ?
C14 C15 1.429(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C24 1.519(11) . ?
C23 C28 1.524(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.537(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.510(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.533(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.533(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C31 1.418(11) . ?
C30 C35 1.408(12) . ?
C31 C32 1.394(12) . ?
C31 C36 1.517(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(12) . ?
C33 C34 1.393(12) . ?
C33 C39 1.514(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(12) . ?
C35 C42 1.538(12) . ?
C36 H36 0.9800 . ?
C36 C37 1.517(11) . ?
C36 C38 1.531(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.524(14) . ?
C39 C41 1.496(15) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.525(13) . ?
C42 C44 1.549(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O1 U1 C1 130.5(2) . . ?
O1 U1 C2 115.3(2) . . ?
O1 U1 C3 86.3(2) . . ?
O1 U1 C4 81.5(2) . . ?
O1 U1 C12 89.8(2) . . ?
O1 U1 C13 79.2(2) . . ?
O1 U1 C14 99.5(2) . . ?
O1 U1 C15 126.7(3) . . ?
O1 U1 C16 119.4(2) . . ?
O1 U1 C29 124.5(2) . . ?
N1 U1 O1 91.0(2) . . ?
N1 U1 C1 111.6(2) . . ?
N1 U1 C2 88.1(2) . . ?
N1 U1 C3 94.4(2) . . ?
N1 U1 C4 123.7(2) . . ?
N1 U1 C12 142.5(2) . . ?
N1 U1 C13 114.2(2) . . ?
N1 U1 C14 93.3(2) . . ?
N1 U1 C15 103.1(2) . . ?
N1 U1 C16 132.1(2) . . ?
N1 U1 C29 33.5(3) . . ?
C1 U1 C3 50.0(2) . . ?
C1 U1 C4 49.1(2) . . ?
C1 U1 C12 95.8(2) . . ?
C1 U1 C13 123.8(2) . . ?
C1 U1 C14 121.2(2) . . ?
C1 U1 C16 77.4(3) . . ?
C2 U1 C1 30.3(2) . . ?
C2 U1 C3 29.6(2) . . ?
C2 U1 C4 48.3(2) . . ?
C2 U1 C12 124.8(2) . . ?
C2 U1 C13 153.9(2) . . ?
C2 U1 C14 145.1(3) . . ?
C2 U1 C15 116.2(3) . . ?
C2 U1 C16 107.4(2) . . ?
C3 U1 C12 123.1(2) . . ?
C3 U1 C13 147.9(2) . . ?
C3 U1 C14 170.2(2) . . ?
C4 U1 C3 29.8(2) . . ?
C4 U1 C12 93.5(2) . . ?
C4 U1 C13 118.8(2) . . ?
C4 U1 C14 143.0(2) . . ?
C12 U1 C13 29.9(2) . . ?
C14 U1 C12 49.7(2) . . ?
C14 U1 C13 29.1(2) . . ?
C15 U1 C1 91.5(3) . . ?
C15 U1 C3 141.5(3) . . ?
C15 U1 C4 125.8(2) . . ?
C15 U1 C12 49.3(3) . . ?
C15 U1 C13 48.0(3) . . ?
C15 U1 C14 29.9(3) . . ?
C15 U1 C16 29.3(2) . . ?
C16 U1 C3 121.5(2) . . ?
C16 U1 C4 98.3(2) . . ?
C16 U1 C12 29.6(2) . . ?
C16 U1 C13 47.8(2) . . ?
C16 U1 C14 48.8(2) . . ?
C29 U1 C1 88.0(3) . . ?
C29 U1 C2 76.3(2) . . ?
C29 U1 C3 97.3(2) . . ?
C29 U1 C4 124.2(2) . . ?
C29 U1 C12 129.6(3) . . ?
C29 U1 C13 114.5(3) . . ?
C29 U1 C14 85.8(3) . . ?
C29 U1 C15 80.5(3) . . ?
C29 U1 C16 105.4(3) . . ?
C29 P1 C30 112.7(4) . . ?
O1 P2 C45 112.0(5) . . ?
O1 P2 C46 111.9(4) . . ?
O1 P2 C47 110.5(4) . . ?
C45 P2 C47 107.0(5) . . ?
C46 P2 C45 106.8(5) . . ?
C46 P2 C47 108.5(5) . . ?
C1 Si1 C6 105.1(4) . . ?
C1 Si1 C7 118.6(4) . . ?
C6 Si1 C7 108.0(5) . . ?
C8 Si1 C1 107.1(4) . . ?
C8 Si1 C6 111.7(5) . . ?
C8 Si1 C7 106.4(5) . . ?
C3 Si2 C9 106.7(4) . . ?
C3 Si2 C11 107.9(4) . . ?
C9 Si2 C11 110.2(5) . . ?
C10 Si2 C3 115.6(4) . . ?
C10 Si2 C9 109.7(4) . . ?
C10 Si2 C11 106.7(4) . . ?
C12 Si3 C17 116.3(4) . . ?
C12 Si3 C18 106.7(4) . . ?
C12 Si3 C19 107.9(5) . . ?
C17 Si3 C19 108.4(5) . . ?
C18 Si3 C17 108.2(5) . . ?
C18 Si3 C19 109.1(6) . . ?
C14 Si4 C20 105.5(4) . . ?
C14 Si4 C21 108.8(4) . . ?
C14 Si4 C22 114.4(4) . . ?
C21 Si4 C20 109.5(5) . . ?
C22 Si4 C20 108.7(4) . . ?
C22 Si4 C21 109.8(5) . . ?
P2 O1 U1 169.1(4) . . ?
C23 N1 U1 159.4(5) . . ?
C29 N1 U1 76.7(4) . . ?
C29 N1 C23 123.8(6) . . ?
Si1 C1 U1 128.8(4) . . ?
C2 C1 U1 74.6(5) . . ?
C2 C1 Si1 124.3(6) . . ?
C2 C1 C5 104.3(7) . . ?
C5 C1 U1 76.5(4) . . ?
C5 C1 Si1 128.5(6) . . ?
U1 C2 H2 115.0 . . ?
C1 C2 U1 75.2(5) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 U1 77.0(5) . . ?
C3 C2 C1 110.7(7) . . ?
C3 C2 H2 124.7 . . ?
Si2 C3 U1 131.6(4) . . ?
C2 C3 U1 73.4(5) . . ?
C2 C3 Si2 123.9(6) . . ?
C2 C3 C4 105.4(7) . . ?
C4 C3 U1 75.0(5) . . ?
C4 C3 Si2 127.7(6) . . ?
U1 C4 H4 115.4 . . ?
C3 C4 U1 75.2(5) . . ?
C3 C4 H4 123.3 . . ?
C5 C4 U1 77.5(5) . . ?
C5 C4 C3 113.4(8) . . ?
C5 C4 H4 123.3 . . ?
U1 C5 H5 118.7 . . ?
C1 C5 U1 71.6(4) . . ?
C1 C5 H5 126.9 . . ?
C4 C5 U1 74.8(5) . . ?
C4 C5 C1 106.2(7) . . ?
C4 C5 H5 126.9 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 132.0(4) . . ?
C13 C12 U1 75.2(5) . . ?
C13 C12 Si3 126.2(6) . . ?
C16 C12 U1 73.7(5) . . ?
C16 C12 Si3 126.4(6) . . ?
C16 C12 C13 103.9(7) . . ?
U1 C13 H13 117.2 . . ?
C12 C13 U1 75.0(5) . . ?
C12 C13 H13 124.4 . . ?
C14 C13 U1 75.1(5) . . ?
C14 C13 C12 111.3(7) . . ?
C14 C13 H13 124.4 . . ?
Si4 C14 U1 131.5(4) . . ?
C13 C14 U1 75.8(5) . . ?
C13 C14 Si4 126.4(7) . . ?
C13 C14 C15 105.7(7) . . ?
C15 C14 U1 73.4(5) . . ?
C15 C14 Si4 124.8(7) . . ?
U1 C15 H15 114.1 . . ?
C14 C15 U1 76.7(5) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 U1 75.7(5) . . ?
C16 C15 C14 108.6(8) . . ?
C16 C15 H15 125.7 . . ?
U1 C16 H16 115.5 . . ?
C12 C16 U1 76.7(5) . . ?
C12 C16 H16 124.7 . . ?
C15 C16 U1 74.9(5) . . ?
C15 C16 C12 110.5(8) . . ?
C15 C16 H16 124.7 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23 107.7 . . ?
N1 C23 C24 111.0(7) . . ?
N1 C23 C28 112.4(7) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C28 110.2(7) . . ?
C28 C23 H23 107.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C23 C24 C25 110.0(7) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.6(8) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 112.8(8) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.1(7) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C23 C28 C27 109.1(8) . . ?
C23 C28 H28A 109.9 . . ?
C23 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
P1 C29 U1 148.9(4) . . ?
N1 C29 U1 69.8(4) . . ?
N1 C29 P1 141.3(6) . . ?
C31 C30 P1 121.7(6) . . ?
C35 C30 P1 119.0(6) . . ?
C35 C30 C31 118.6(8) . . ?
C30 C31 C36 122.4(7) . . ?
C32 C31 C30 118.9(8) . . ?
C32 C31 C36 118.6(7) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 123.0(8) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 116.8(8) . . ?
C32 C33 C39 123.1(8) . . ?
C34 C33 C39 120.0(8) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.5(8) . . ?
C35 C34 H34 118.8 . . ?
C30 C35 C42 122.6(8) . . ?
C34 C35 C30 120.0(8) . . ?
C34 C35 C42 117.5(8) . . ?
C31 C36 H36 107.5 . . ?
C31 C36 C37 112.4(7) . . ?
C31 C36 C38 111.2(7) . . ?
C37 C36 H36 107.5 . . ?
C37 C36 C38 110.3(7) . . ?
C38 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 107.2 . . ?
C33 C39 C40 114.1(8) . . ?
C40 C39 H39 107.2 . . ?
C41 C39 C33 110.0(8) . . ?
C41 C39 H39 107.2 . . ?
C41 C39 C40 110.8(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 107.8 . . ?
C35 C42 C44 110.8(8) . . ?
C43 C42 C35 112.6(8) . . ?
C43 C42 H42 107.8 . . ?
C43 C42 C44 109.9(8) . . ?
C44 C42 H42 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45A 109.5 . . ?
P2 C45 H45B 109.5 . . ?
P2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P2 C46 H46A 109.5 . . ?
P2 C46 H46B 109.5 . . ?
P2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P2 C47 H47A 109.5 . . ?
P2 C47 H47B 109.5 . . ?
P2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.657
_oxdiff_exptl_absorpt_empirical_full_min 0.517
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.845(2)
2 0.155(2)

####################################################################### 
# 
# 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 2089550'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H79 N O P2 Si4 U'
_chemical_formula_sum            'C47 H79 N O P2 Si4 U'
_chemical_formula_weight         1086.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1U1Si1
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'
P P 0.2955 0.4335 '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                   11.5160(2)
_cell_length_b                   14.2653(2)
_cell_length_c                   17.15030(10)
_cell_angle_alpha                101.5020(10)
_cell_angle_beta                 101.4470(10)
_cell_angle_gamma                98.3560(10)
_cell_volume                     2655.32(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28423
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3730
_cell_measurement_theta_min      3.6710
_shelx_estimated_absorpt_T_max   0.308
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    10.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34794
_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    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.387
_diffrn_reflns_theta_min         3.222
_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 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  28.00   0.50    0.05    --   46.95 -21.00 -10.00  110
  2  ω     29.00  61.00   0.50    0.05    --   46.95 -57.00 -60.00   64
  3  ω     29.00  95.00   0.50    0.05    --   46.95-125.00-150.00  132
  4  ω     70.00  95.00   0.50    0.05    --   46.95-125.00 -30.00   50
  5  ω     41.00  67.00   0.50    0.05    --  104.75-125.00-150.00   52
  6  ω     44.00  70.00   0.50    0.05    --  104.75 -94.00-120.00   52
  7  ω     75.00 101.00   0.50    0.05    --  104.75 -94.00-120.00   52
  8  ω     90.00 117.00   0.50    0.05    --  104.75-125.00-150.00   54
  9  ω     77.00 103.00   0.50    0.05    --  104.75 -94.00   0.00   52
 10  ω     35.00  61.00   0.50    0.05    --  104.75 -94.00   0.00   52
 11  ω     32.00 102.00   0.50    0.05    --  104.75 -77.00 -60.00  140
 12  ω     33.00  69.00   0.50    0.05    --  104.75 -61.00-180.00   72
 13  ω     40.00  65.00   0.50    0.05    --  104.75 -61.00-120.00   50
 14  ω     44.00 117.00   0.50    0.05    --  104.75-125.00 -30.00  146
 15  ω     41.00 108.00   0.50    0.05    --  104.75 -94.00  90.00  134
 16  ω     43.00 119.00   0.50    0.05    --   46.95  21.00 155.00  152
 17  ω     92.00 178.00   0.50    0.05    --  104.75  21.00 155.00  172
 18  ω     99.00 174.00   0.50    0.05    --  104.75  45.00  60.00  150
 19  ω    137.00 163.00   0.50    0.05    --  104.75  45.00   0.00   52
 20  ω     32.00 103.00   0.50    0.05    --  104.75 -77.00   0.00  142
 21  ω     37.00  63.00   0.50    0.05    --  104.75 -61.00   0.00   52
 22  ω     35.00  72.00   0.50    0.05    --  104.75 -61.00 120.00   74
 23  ω     44.00  73.00   0.50    0.05    --  104.75 -61.00 150.00   58
 24  ω    -20.00  23.00   0.50    0.05    --   46.95 -57.00 -60.00   86
 25  ω    -24.00  62.00   0.50    0.05    --   46.95 -57.00-120.00  172
 26  ω    -16.00  24.00   0.50    0.05    --  -46.95  21.00 155.00   80
 27  ω   -117.00 -77.00   0.50    0.05    --  -46.95-125.00 -30.00   80
 28  ω   -120.00 -41.00   0.50    0.05    --  -46.95 -21.00 -10.00  158
 29  ω    -67.00 -32.00   0.50    0.05    -- -102.00  61.00 150.00   70
 30  ω    -71.00 -29.00   0.50    0.05    -- -102.00 125.00  60.00   84
 31  ω    -55.00 -30.00   0.50    0.05    -- -102.00 125.00 150.00   50
 32  ω   -115.00 -81.00   0.50    0.05    -- -102.00 125.00  60.00   68
 33  ω   -117.00 -75.00   0.50    0.05    -- -102.00 125.00 150.00   84
 34  ω   -175.00 -91.00   0.50    0.05    -- -102.00 -21.00 -10.00  168
 35  ω   -152.00 -89.00   0.50    0.05    -- -102.00 -45.00-120.00  126
 36  ω    -68.00 -43.00   0.50    0.05    -- -102.00  61.00-180.00   50
 37  ω    -95.00 -69.00   0.50    0.05    -- -102.00 125.00-150.00   52
 38  ω    -56.00 -31.00   0.50    0.05    -- -102.00 125.00-150.00   50
 39  ω   -116.00 -80.00   0.50    0.05    -- -102.00 125.00 -60.00   72
 40  ω   -168.00 -95.00   0.50    0.05    -- -102.00 -15.00 -60.00  146
 41  ω   -169.00 -93.00   0.50    0.05    -- -102.00 -45.00  60.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1214840000
_diffrn_orient_matrix_UB_12      -0.0346863000
_diffrn_orient_matrix_UB_13      0.0077613000
_diffrn_orient_matrix_UB_21      -0.0555188000
_diffrn_orient_matrix_UB_22      -0.0912340000
_diffrn_orient_matrix_UB_23      0.0249070000
_diffrn_orient_matrix_UB_31      -0.0388090000
_diffrn_orient_matrix_UB_32      -0.0555541000
_diffrn_orient_matrix_UB_33      -0.0906185000
_diffrn_oxdiff_digest_frames     
;
019ca7d7a06fe2384d09abbc8d446d2e41038122970
;
_diffrn_oxdiff_digest_hkl        
;
01eabe9461eca126c9f52e95adc8d7b31ac5bc
;
_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                10433
_reflns_number_total             10732
_reflns_odcompleteness_completeness 99.95
_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         1.329
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10732
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.105
_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)+(0.0343P)²+3.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0693
_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
 C33-C39 \\sim C33-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.02
 C33-C40 \\sim C33-C40A
 with sigma of 0.04
 C33-C41 \\sim C33-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C41A \\sim C40 \\sim C40A \\sim C41: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C39 \\sim C39A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Others
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(1)
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C42(H42), C39A(H39A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C32(H32), C34(H34)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,
 H41F)
;
_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 0.20849(2) 0.36504(2) 0.70751(2) 0.01280(4) Uani 1 1 d . . . . .
P1 P 0.51667(8) 0.22895(6) 0.78157(5) 0.01762(17) Uani 1 1 d . . . . .
P2 P -0.12431(8) 0.24990(7) 0.67827(6) 0.02101(18) Uani 1 1 d . . . . .
Si1 Si 0.51665(8) 0.52097(7) 0.66161(6) 0.02019(19) Uani 1 1 d . . . . .
Si2 Si 0.17140(8) 0.16811(7) 0.48735(5) 0.01794(18) Uani 1 1 d . . . . .
Si3 Si 0.06824(9) 0.61354(7) 0.72320(6) 0.02134(19) Uani 1 1 d . . . . .
Si4 Si 0.22605(9) 0.37267(7) 0.94870(6) 0.01952(19) Uani 1 1 d . . . . .
O1 O 0.0030(2) 0.28974(18) 0.67414(15) 0.0221(5) Uani 1 1 d . . . . .
N1 N 0.2928(3) 0.2612(2) 0.74833(17) 0.0172(6) Uani 1 1 d . . . . .
C1 C 0.3669(3) 0.4374(3) 0.6198(2) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.3480(3) 0.3340(2) 0.5957(2) 0.0174(7) Uani 1 1 d . . . . .
H2 H 0.4066 0.2973 0.6081 0.021 Uiso 1 1 calc R . . . .
C3 C 0.2275(3) 0.2942(2) 0.5502(2) 0.0175(7) Uani 1 1 d . . . . .
C4 C 0.1706(3) 0.3759(2) 0.5457(2) 0.0175(7) Uani 1 1 d . . . . .
H4 H 0.0908 0.3727 0.5194 0.021 Uiso 1 1 calc R . . . .
C5 C 0.2537(3) 0.4620(3) 0.5870(2) 0.0187(7) Uani 1 1 d . . . . .
H5 H 0.2380 0.5249 0.5923 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5013(4) 0.6478(3) 0.6536(3) 0.0293(8) Uani 1 1 d . . . . .
H6A H 0.4662 0.6474 0.5978 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.5795 0.6895 0.6710 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.4502 0.6715 0.6879 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.5906(3) 0.5231(3) 0.7692(2) 0.0279(8) Uani 1 1 d . . . . .
H7A H 0.5516 0.5597 0.8060 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.6743 0.5532 0.7807 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.5842 0.4577 0.7762 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.6202(4) 0.4774(4) 0.5966(3) 0.0355(10) Uani 1 1 d . . . . .
H8A H 0.6256 0.4113 0.5982 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.6990 0.5180 0.6172 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.5891 0.4807 0.5412 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.2617(4) 0.0840(3) 0.5307(2) 0.0240(7) Uani 1 1 d . . . . .
H9A H 0.3457 0.1062 0.5337 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.2354 0.0194 0.4962 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2505 0.0832 0.5846 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.1914(4) 0.1690(3) 0.3813(2) 0.0254(8) Uani 1 1 d . . . . .
H10A H 0.1416 0.2096 0.3581 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.1684 0.1038 0.3477 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.2745 0.1940 0.3839 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.0075(3) 0.1283(3) 0.4813(2) 0.0260(8) Uani 1 1 d . . . . .
H11A H -0.0035 0.1224 0.5343 0.039 Uiso 1 1 calc GR . . . .
H11B H -0.0221 0.0663 0.4429 0.039 Uiso 1 1 calc GR . . . .
H11C H -0.0362 0.1756 0.4635 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.1655(3) 0.5458(2) 0.7818(2) 0.0178(7) Uani 1 1 d . . . . .
C13 C 0.1266(3) 0.4810(3) 0.8289(2) 0.0187(7) Uani 1 1 d . . . . .
H13 H 0.0468 0.4628 0.8316 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2252(3) 0.4480(3) 0.8712(2) 0.0181(7) Uani 1 1 d . . . . .
C15 C 0.3291(3) 0.4940(3) 0.8500(2) 0.0185(7) Uani 1 1 d . . . . .
H15 H 0.4079 0.4861 0.8684 0.022 Uiso 1 1 calc R . . . .
C16 C 0.2930(3) 0.5533(2) 0.7965(2) 0.0181(7) Uani 1 1 d . . . . .
H16 H 0.3442 0.5913 0.7743 0.022 Uiso 1 1 calc R . . . .
C17 C -0.0319(4) 0.5315(3) 0.6271(2) 0.0296(8) Uani 1 1 d . . . . .
H17A H 0.0152 0.5155 0.5878 0.044 Uiso 1 1 calc GR . . . .
H17B H -0.0936 0.5640 0.6052 0.044 Uiso 1 1 calc GR . . . .
H17C H -0.0686 0.4728 0.6391 0.044 Uiso 1 1 calc GR . . . .
C18 C -0.0314(4) 0.6639(3) 0.7885(3) 0.0360(10) Uani 1 1 d . . . . .
H18A H -0.0791 0.6114 0.8023 0.054 Uiso 1 1 calc GR . . . .
H18B H -0.0837 0.6981 0.7589 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.0176 0.7079 0.8376 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.1640(4) 0.7140(3) 0.6975(3) 0.0311(9) Uani 1 1 d . . . . .
H19A H 0.2185 0.7539 0.7466 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.1136 0.7530 0.6724 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.2094 0.6871 0.6602 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.1764(4) 0.4408(3) 1.0376(2) 0.0285(8) Uani 1 1 d . . . . .
H20A H 0.2336 0.5004 1.0630 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.1719 0.4015 1.0767 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.0984 0.4555 1.0187 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.1163(4) 0.2544(3) 0.9063(2) 0.0272(8) Uani 1 1 d . . . . .
H21A H 0.0358 0.2669 0.8934 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.1221 0.2155 0.9461 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.1346 0.2200 0.8575 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.3830(3) 0.3528(3) 0.9818(2) 0.0253(8) Uani 1 1 d . . . . .
H22A H 0.4080 0.3199 0.9352 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.3854 0.3136 1.0213 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.4364 0.4145 1.0058 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.3619(3) 0.2023(2) 0.7753(2) 0.0173(7) Uani 1 1 d . . . . .
C24 C 0.2989(3) 0.1152(2) 0.7975(2) 0.0177(7) Uani 1 1 d . . . . .
C25 C 0.1871(3) 0.0641(3) 0.7486(2) 0.0231(7) Uani 1 1 d . . . . .
H25 H 0.1529 0.0837 0.7021 0.028 Uiso 1 1 calc R . . . .
C26 C 0.1266(3) -0.0157(3) 0.7688(2) 0.0280(8) Uani 1 1 d . . . . .
H26 H 0.0526 -0.0499 0.7354 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1758(4) -0.0447(3) 0.8384(2) 0.0290(8) Uani 1 1 d . . . . .
H27 H 0.1350 -0.0982 0.8518 0.035 Uiso 1 1 calc R . . . .
C28 C 0.2856(4) 0.0059(3) 0.8880(2) 0.0253(8) Uani 1 1 d . . . . .
H28 H 0.3185 -0.0133 0.9350 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3469(3) 0.0852(3) 0.8678(2) 0.0207(7) Uani 1 1 d . . . . .
H29 H 0.4209 0.1188 0.9014 0.025 Uiso 1 1 calc R . . . .
C30 C 0.5854(3) 0.1290(3) 0.8148(2) 0.0178(7) Uani 1 1 d . . . . .
C31 C 0.5664(3) 0.0346(3) 0.7629(2) 0.0206(7) Uani 1 1 d . . . . .
C32 C 0.6321(4) -0.0328(3) 0.7867(2) 0.0298(9) Uani 1 1 d . . . . .
H32 H 0.6185 -0.0944 0.7520 0.036 Uiso 1 1 calc R . . . .
C33 C 0.7180(4) -0.0121(3) 0.8608(3) 0.0395(11) Uani 1 1 d D . . . .
C34 C 0.7346(4) 0.0795(3) 0.9117(2) 0.0302(9) Uani 1 1 d . . . . .
H34 H 0.7906 0.0947 0.9618 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6704(3) 0.1500(3) 0.8907(2) 0.0208(7) Uani 1 1 d . . . . .
C36 C 0.4737(3) 0.0032(3) 0.6807(2) 0.0203(7) Uani 1 1 d . . . . .
H36 H 0.4291 0.0560 0.6753 0.024 Uiso 1 1 calc R . . . .
C37 C 0.3827(3) -0.0889(3) 0.6766(2) 0.0250(8) Uani 1 1 d . . . . .
H37A H 0.4227 -0.1435 0.6748 0.037 Uiso 1 1 calc GR . . . .
H37B H 0.3187 -0.1012 0.6284 0.037 Uiso 1 1 calc GR . . . .
H37C H 0.3497 -0.0794 0.7242 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.5345(4) -0.0143(3) 0.6093(2) 0.0300(8) Uani 1 1 d . . . . .
H38A H 0.5854 0.0452 0.6091 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.4740 -0.0358 0.5588 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.5824 -0.0633 0.6150 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.8058(10) -0.0871(7) 0.8703(6) 0.027(3) Uani 0.472(12) 1 d D U P A 1
H39 H 0.8307 -0.1067 0.8190 0.032 Uiso 0.472(12) 1 calc R . P A 1
C40 C 0.7250(15) -0.1757(10) 0.8854(14) 0.031(4) Uani 0.472(12) 1 d D U P A 1
H40A H 0.7010 -0.1564 0.9358 0.047 Uiso 0.472(12) 1 calc GR . P A 1
H40B H 0.7697 -0.2272 0.8888 0.047 Uiso 0.472(12) 1 calc GR . P A 1
H40C H 0.6546 -0.1983 0.8411 0.047 Uiso 0.472(12) 1 calc GR . P A 1
C41 C 0.9154(8) -0.0499(7) 0.9398(6) 0.035(3) Uani 0.472(12) 1 d D U P A 1
H41A H 0.9632 0.0062 0.9308 0.052 Uiso 0.472(12) 1 calc GR . P A 1
H41B H 0.9625 -0.0999 0.9429 0.052 Uiso 0.472(12) 1 calc GR . P A 1
H41C H 0.8908 -0.0322 0.9902 0.052 Uiso 0.472(12) 1 calc GR . P A 1
C42 C 0.6906(3) 0.2457(3) 0.9550(2) 0.0248(8) Uani 1 1 d . . . . .
H42 H 0.6391 0.2871 0.9319 0.030 Uiso 1 1 calc R . . . .
C43 C 0.6535(4) 0.2286(3) 1.0328(3) 0.0350(9) Uani 1 1 d . . . . .
H43A H 0.5732 0.1905 1.0185 0.052 Uiso 1 1 calc GR . . . .
H43B H 0.6555 0.2902 1.0685 0.052 Uiso 1 1 calc GR . . . .
H43C H 0.7085 0.1945 1.0602 0.052 Uiso 1 1 calc GR . . . .
C44 C 0.8208(4) 0.3014(3) 0.9775(3) 0.0333(9) Uani 1 1 d . . . . .
H44A H 0.8737 0.2617 0.9989 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.8285 0.3604 1.0180 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.8419 0.3170 0.9295 0.050 Uiso 1 1 calc GR . . . .
C45 C -0.2279(3) 0.2305(3) 0.5811(2) 0.0295(8) Uani 1 1 d . . . . .
H45A H -0.2209 0.2896 0.5622 0.044 Uiso 1 1 calc GR . . . .
H45B H -0.3088 0.2120 0.5867 0.044 Uiso 1 1 calc GR . . . .
H45C H -0.2095 0.1796 0.5424 0.044 Uiso 1 1 calc GR . . . .
C46 C -0.1788(3) 0.3312(3) 0.7490(2) 0.0304(9) Uani 1 1 d . . . . .
H46A H -0.1290 0.3408 0.8030 0.046 Uiso 1 1 calc GR . . . .
H46B H -0.2605 0.3041 0.7482 0.046 Uiso 1 1 calc GR . . . .
H46C H -0.1763 0.3926 0.7339 0.046 Uiso 1 1 calc GR . . . .
C47 C -0.1337(4) 0.1364(3) 0.7080(3) 0.0333(9) Uani 1 1 d . . . . .
H47A H -0.1178 0.0878 0.6661 0.050 Uiso 1 1 calc GR . . . .
H47B H -0.2132 0.1166 0.7157 0.050 Uiso 1 1 calc GR . . . .
H47C H -0.0752 0.1440 0.7584 0.050 Uiso 1 1 calc GR . . . .
C39A C 0.7745(8) -0.0903(6) 0.8965(6) 0.024(2) Uani 0.528(12) 1 d D U P A 2
H39A H 0.7934 -0.0701 0.9564 0.028 Uiso 0.528(12) 1 calc R . P A 2
C40A C 0.6964(18) -0.1926(11) 0.8688(16) 0.057(6) Uani 0.528(12) 1 d D U P A 2
H40D H 0.6199 -0.1908 0.8828 0.085 Uiso 0.528(12) 1 calc GR . P A 2
H40E H 0.7365 -0.2361 0.8955 0.085 Uiso 0.528(12) 1 calc GR . P A 2
H40F H 0.6836 -0.2151 0.8106 0.085 Uiso 0.528(12) 1 calc GR . P A 2
C41A C 0.8913(9) -0.0858(7) 0.8681(6) 0.042(3) Uani 0.528(12) 1 d D U P A 2
H41D H 0.8734 -0.1101 0.8098 0.063 Uiso 0.528(12) 1 calc GR . P A 2
H41E H 0.9403 -0.1250 0.8941 0.063 Uiso 0.528(12) 1 calc GR . P A 2
H41F H 0.9340 -0.0195 0.8823 0.063 Uiso 0.528(12) 1 calc GR . P A 2


_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 2.358(2) . ?
U1 N1 2.046(3) . ?
U1 C1 2.796(3) . ?
U1 C2 2.746(3) . ?
U1 C3 2.749(3) . ?
U1 C4 2.762(3) . ?
U1 C5 2.796(3) . ?
U1 C12 2.797(3) . ?
U1 C13 2.797(3) . ?
U1 C14 2.778(3) . ?
U1 C15 2.721(3) . ?
U1 C16 2.739(3) . ?
P1 C23 1.744(4) . ?
P1 C30 1.859(3) . ?
P2 O1 1.514(2) . ?
P2 C45 1.790(4) . ?
P2 C46 1.778(4) . ?
P2 C47 1.787(4) . ?
Si1 C1 1.866(3) . ?
Si1 C6 1.873(4) . ?
Si1 C7 1.864(4) . ?
Si1 C8 1.875(4) . ?
Si2 C3 1.852(4) . ?
Si2 C9 1.867(4) . ?
Si2 C10 1.881(4) . ?
Si2 C11 1.866(4) . ?
Si3 C12 1.859(4) . ?
Si3 C17 1.871(4) . ?
Si3 C18 1.874(4) . ?
Si3 C19 1.857(4) . ?
Si4 C14 1.867(4) . ?
Si4 C20 1.874(4) . ?
Si4 C21 1.871(4) . ?
Si4 C22 1.864(4) . ?
N1 C23 1.326(4) . ?
C1 C2 1.422(5) . ?
C1 C5 1.435(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(5) . ?
C3 C4 1.425(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(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 C13 1.424(5) . ?
C12 C16 1.423(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.415(5) . ?
C14 C15 1.427(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.500(5) . ?
C24 C25 1.395(5) . ?
C24 C29 1.397(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.419(5) . ?
C30 C35 1.412(5) . ?
C31 C32 1.382(5) . ?
C31 C36 1.530(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(6) . ?
C33 C34 1.383(6) . ?
C33 C39 1.585(9) . ?
C33 C39A 1.539(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(5) . ?
C35 C42 1.530(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.537(5) . ?
C36 C38 1.523(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.554(14) . ?
C39 C41 1.501(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.532(6) . ?
C42 C44 1.526(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C39A H39A 0.9800 . ?
C39A C40A 1.529(14) . ?
C39A C41A 1.516(11) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 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
O1 U1 C1 134.59(9) . . ?
O1 U1 C2 120.74(9) . . ?
O1 U1 C3 91.22(9) . . ?
O1 U1 C4 85.52(9) . . ?
O1 U1 C5 109.27(9) . . ?
O1 U1 C12 93.56(9) . . ?
O1 U1 C13 79.61(9) . . ?
O1 U1 C14 97.18(9) . . ?
O1 U1 C15 126.03(9) . . ?
O1 U1 C16 123.07(9) . . ?
N1 U1 O1 102.51(10) . . ?
N1 U1 C1 101.25(11) . . ?
N1 U1 C2 80.54(10) . . ?
N1 U1 C3 91.59(10) . . ?
N1 U1 C4 121.56(11) . . ?
N1 U1 C5 128.37(11) . . ?
N1 U1 C12 134.84(11) . . ?
N1 U1 C13 112.94(10) . . ?
N1 U1 C14 86.27(11) . . ?
N1 U1 C15 88.18(11) . . ?
N1 U1 C16 116.35(11) . . ?
C1 U1 C12 96.35(10) . . ?
C1 U1 C13 124.33(10) . . ?
C2 U1 C1 29.71(10) . . ?
C2 U1 C3 29.98(9) . . ?
C2 U1 C4 48.56(9) . . ?
C2 U1 C5 48.37(10) . . ?
C2 U1 C12 125.94(10) . . ?
C2 U1 C13 153.81(10) . . ?
C2 U1 C14 141.66(10) . . ?
C3 U1 C1 49.96(10) . . ?
C3 U1 C4 29.98(10) . . ?
C3 U1 C5 49.21(10) . . ?
C3 U1 C12 130.38(10) . . ?
C3 U1 C13 155.08(10) . . ?
C3 U1 C14 171.59(10) . . ?
C4 U1 C1 49.09(10) . . ?
C4 U1 C5 29.24(10) . . ?
C4 U1 C12 101.36(10) . . ?
C4 U1 C13 125.39(10) . . ?
C4 U1 C14 150.93(10) . . ?
C5 U1 C1 29.73(10) . . ?
C5 U1 C12 82.98(10) . . ?
C5 U1 C13 112.05(10) . . ?
C13 U1 C12 29.49(10) . . ?
C14 U1 C1 122.54(10) . . ?
C14 U1 C5 127.17(10) . . ?
C14 U1 C12 49.66(10) . . ?
C14 U1 C13 29.40(10) . . ?
C15 U1 C1 92.73(10) . . ?
C15 U1 C2 113.16(10) . . ?
C15 U1 C3 141.84(10) . . ?
C15 U1 C4 132.73(10) . . ?
C15 U1 C5 103.69(10) . . ?
C15 U1 C12 49.48(10) . . ?
C15 U1 C13 48.39(10) . . ?
C15 U1 C14 30.06(10) . . ?
C15 U1 C16 29.97(10) . . ?
C16 U1 C1 77.77(10) . . ?
C16 U1 C2 105.97(10) . . ?
C16 U1 C3 125.30(10) . . ?
C16 U1 C4 105.22(10) . . ?
C16 U1 C5 77.95(10) . . ?
C16 U1 C12 29.76(10) . . ?
C16 U1 C13 48.24(10) . . ?
C16 U1 C14 49.49(10) . . ?
C23 P1 C30 108.39(16) . . ?
O1 P2 C45 111.14(17) . . ?
O1 P2 C46 112.37(17) . . ?
O1 P2 C47 111.50(17) . . ?
C46 P2 C45 106.1(2) . . ?
C46 P2 C47 107.5(2) . . ?
C47 P2 C45 107.9(2) . . ?
C1 Si1 C6 109.66(17) . . ?
C1 Si1 C8 107.15(18) . . ?
C6 Si1 C8 108.8(2) . . ?
C7 Si1 C1 115.17(16) . . ?
C7 Si1 C6 109.20(19) . . ?
C7 Si1 C8 106.61(19) . . ?
C3 Si2 C9 109.77(16) . . ?
C3 Si2 C10 106.98(16) . . ?
C3 Si2 C11 110.88(16) . . ?
C9 Si2 C10 109.75(17) . . ?
C11 Si2 C9 110.89(18) . . ?
C11 Si2 C10 108.48(18) . . ?
C12 Si3 C17 111.49(17) . . ?
C12 Si3 C18 108.07(17) . . ?
C17 Si3 C18 107.6(2) . . ?
C19 Si3 C12 109.75(17) . . ?
C19 Si3 C17 109.63(19) . . ?
C19 Si3 C18 110.3(2) . . ?
C14 Si4 C20 108.33(16) . . ?
C14 Si4 C21 111.22(17) . . ?
C21 Si4 C20 107.18(19) . . ?
C22 Si4 C14 108.04(17) . . ?
C22 Si4 C20 110.60(18) . . ?
C22 Si4 C21 111.44(18) . . ?
P2 O1 U1 164.01(16) . . ?
C23 N1 U1 171.9(3) . . ?
Si1 C1 U1 127.66(15) . . ?
C2 C1 U1 73.21(19) . . ?
C2 C1 Si1 125.5(3) . . ?
C2 C1 C5 105.3(3) . . ?
C5 C1 U1 75.11(19) . . ?
C5 C1 Si1 127.6(3) . . ?
U1 C2 H2 115.1 . . ?
C1 C2 U1 77.08(19) . . ?
C1 C2 H2 124.5 . . ?
C3 C2 U1 75.12(19) . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2 124.5 . . ?
Si2 C3 U1 126.98(16) . . ?
C2 C3 U1 74.90(19) . . ?
C2 C3 Si2 125.9(3) . . ?
C2 C3 C4 105.4(3) . . ?
C4 C3 U1 75.51(19) . . ?
C4 C3 Si2 126.7(3) . . ?
U1 C4 H4 115.5 . . ?
C3 C4 U1 74.52(19) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 U1 76.70(19) . . ?
C5 C4 C3 109.4(3) . . ?
C5 C4 H4 125.3 . . ?
U1 C5 H5 117.2 . . ?
C1 C5 U1 75.15(19) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 U1 74.05(19) . . ?
C4 C5 C1 108.9(3) . . ?
C4 C5 H5 125.6 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 121.42(15) . . ?
C13 C12 U1 75.23(19) . . ?
C13 C12 Si3 125.6(3) . . ?
C16 C12 U1 72.86(19) . . ?
C16 C12 Si3 128.9(3) . . ?
C16 C12 C13 105.3(3) . . ?
U1 C13 H13 117.4 . . ?
C12 C13 U1 75.28(19) . . ?
C12 C13 H13 124.4 . . ?
C14 C13 U1 74.56(19) . . ?
C14 C13 C12 111.1(3) . . ?
C14 C13 H13 124.4 . . ?
Si4 C14 U1 121.63(16) . . ?
C13 C14 U1 76.04(19) . . ?
C13 C14 Si4 128.4(3) . . ?
C13 C14 C15 105.5(3) . . ?
C15 C14 U1 72.75(19) . . ?
C15 C14 Si4 125.7(3) . . ?
U1 C15 H15 113.7 . . ?
C14 C15 U1 77.19(19) . . ?
C14 C15 H15 125.6 . . ?
C16 C15 U1 75.74(19) . . ?
C16 C15 C14 108.9(3) . . ?
C16 C15 H15 125.6 . . ?
U1 C16 H16 115.0 . . ?
C12 C16 U1 77.38(19) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 U1 74.28(19) . . ?
C15 C16 C12 109.2(3) . . ?
C15 C16 H16 125.4 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 P1 119.1(3) . . ?
N1 C23 C24 116.4(3) . . ?
C24 C23 P1 124.5(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C29 118.5(3) . . ?
C29 C24 C23 121.9(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 P1 122.4(3) . . ?
C35 C30 P1 119.2(3) . . ?
C35 C30 C31 118.0(3) . . ?
C30 C31 C36 122.3(3) . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 C36 117.8(3) . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.5(4) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C39 116.1(5) . . ?
C32 C33 C39A 123.5(5) . . ?
C34 C33 C32 117.4(4) . . ?
C34 C33 C39 125.2(5) . . ?
C34 C33 C39A 117.8(5) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.3(4) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C42 122.8(3) . . ?
C34 C35 C30 120.0(3) . . ?
C34 C35 C42 117.0(3) . . ?
C31 C36 H36 108.1 . . ?
C31 C36 C37 111.2(3) . . ?
C37 C36 H36 108.1 . . ?
C38 C36 C31 111.5(3) . . ?
C38 C36 H36 108.1 . . ?
C38 C36 C37 109.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 109.6 . . ?
C40 C39 C33 103.4(9) . . ?
C40 C39 H39 109.6 . . ?
C41 C39 C33 114.3(7) . . ?
C41 C39 H39 109.6 . . ?
C41 C39 C40 110.2(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 107.6 . . ?
C35 C42 C43 111.4(3) . . ?
C43 C42 H42 107.6 . . ?
C44 C42 C35 112.9(3) . . ?
C44 C42 H42 107.6 . . ?
C44 C42 C43 109.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45A 109.5 . . ?
P2 C45 H45B 109.5 . . ?
P2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P2 C46 H46A 109.5 . . ?
P2 C46 H46B 109.5 . . ?
P2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P2 C47 H47A 109.5 . . ?
P2 C47 H47B 109.5 . . ?
P2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C33 C39A H39A 109.1 . . ?
C40A C39A C33 114.8(9) . . ?
C40A C39A H39A 109.1 . . ?
C41A C39A C33 102.4(7) . . ?
C41A C39A H39A 109.1 . . ?
C41A C39A C40A 112.1(12) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.175
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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 2089555'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H79 N O P2 Si4 U'
_chemical_formula_sum            'C47 H79 N O P2 Si4 U'
_chemical_formula_weight         1086.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1S1U1Si1
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.66930(10)
_cell_length_b                   11.4991(2)
_cell_length_c                   39.0487(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.6930(10)
_cell_angle_gamma                90
_cell_volume                     5234.02(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25902
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3850
_cell_measurement_theta_min      3.8750
_shelx_estimated_absorpt_T_max   0.422
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    10.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64098
_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    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36497
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.582
_diffrn_reflns_theta_min         3.907
_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 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 158.00   0.50    0.32    --  104.75 136.00  -5.00  180
  2  ω    102.00 128.00   0.50    0.32    --  104.75 133.00 176.00   52
  3  ω     95.00 177.00   0.50    0.32    --  104.75  15.00   0.00  164
  4  ω    -24.00  29.00   0.50    0.20    --  -46.95  19.00 -90.00  106
  5  ω    -89.00 -63.00   0.50    0.32    -- -102.00  77.00-180.00   52
  6  ω    -19.00   7.00   0.50    0.20    --  -46.95  19.00 -60.00   52
  7  ω    -68.00 -34.00   0.50    0.32    -- -102.00  61.00  30.00   68
  8  ω    -66.00 -29.00   0.50    0.32    -- -102.00  61.00 -30.00   74
  9  ω    -69.00 -44.00   0.50    0.32    -- -102.00  61.00 -60.00   50
 10  ω   -175.00-111.00   0.50    0.32    -- -102.00 -15.00-180.00  128
 11  ω    -97.00 -70.00   0.50    0.20    --  -46.95-133.00 107.00   54
 12  ω   -107.00 -75.00   0.50    0.20    --  -46.95-125.00  60.00   64
 13  ω   -111.00 -85.00   0.50    0.20    --  -46.95-136.00 -69.00   52
 14  ω   -112.00 -86.00   0.50    0.20    --  -46.95-125.00-180.00   52
 15  ω    -82.00 -56.00   0.50    0.20    --  -46.95 133.00 176.00   52
 16  ω   -120.00 -95.00   0.50    0.32    -- -102.00-136.00 -69.00   50
 17  ω   -169.00-144.00   0.50    0.32    -- -102.00 -94.00-150.00   50
 18  ω   -145.00-120.00   0.50    0.32    -- -102.00-133.00 107.00   50
 19  ω    -27.00  27.00   0.50    0.20    --   46.95 -19.00-120.00  108
 20  ω     32.00  65.00   0.50    0.32    --  104.75 -61.00  60.00   66
 21  ω     32.00  58.00   0.50    0.32    --  104.75 -61.00 120.00   52
 22  ω     38.00  72.00   0.50    0.32    --  104.75 -61.00 150.00   68
 23  ω     84.00 109.00   0.50    0.32    --  104.75 -94.00 -60.00   50
 24  ω     39.00  91.00   0.50    0.20    --   46.95-133.00 107.00  104
 25  ω     92.00 122.00   0.50    0.32    --  104.75-136.00 -69.00   60
 26  ω     57.00 121.00   0.50    0.32    --  104.75-133.00 107.00  128
 27  ω     45.00 107.00   0.50    0.32    --  104.75 -94.00 120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0812656000
_diffrn_orient_matrix_UB_12      -0.1056256000
_diffrn_orient_matrix_UB_13      0.0004126000
_diffrn_orient_matrix_UB_21      0.1042294000
_diffrn_orient_matrix_UB_22      0.0824180000
_diffrn_orient_matrix_UB_23      0.0013535000
_diffrn_orient_matrix_UB_31      0.0017146000
_diffrn_orient_matrix_UB_32      -0.0017168000
_diffrn_orient_matrix_UB_33      0.0394614000
_diffrn_oxdiff_digest_frames     
;
010f37448ded9aa93c85ec79dcb2cc063602110cb37
;
_diffrn_oxdiff_digest_hkl        
;
01136d5725848a1a2760a19b20e9ec57a39766
;
_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                9425
_reflns_number_total             10471
_reflns_odcompleteness_completeness 99.77
_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         1.197
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10471
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+27.4536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C41) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C42(H42)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C32(H32), C34(H34)
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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_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 0.64398(2) 0.70866(2) 0.61656(2) 0.01218(6) Uani 1 1 d . . . . .
P1 P 0.33139(10) 0.59147(11) 0.61866(3) 0.0187(3) Uani 1 1 d . . . . .
P2 P 0.93022(10) 0.64253(12) 0.66458(3) 0.0203(3) Uani 1 1 d . . . . .
Si1 Si 0.87781(11) 0.88654(12) 0.55555(4) 0.0198(3) Uani 1 1 d . . . . .
Si2 Si 0.70185(13) 0.41394(12) 0.55301(4) 0.0207(3) Uani 1 1 d . . . . .
Si3 Si 0.59995(12) 0.84391(12) 0.71148(3) 0.0204(3) Uani 1 1 d . . . . .
Si4 Si 0.39595(11) 0.93566(12) 0.57440(3) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.8099(3) 0.6767(3) 0.65226(9) 0.0227(8) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.5390(3) 0.63632(10) 0.0145(8) Uani 1 1 d . . . . .
C1 C 0.7744(4) 0.7649(4) 0.56062(13) 0.0180(10) Uani 1 1 d . . . . .
C2 C 0.8008(4) 0.6463(4) 0.56812(12) 0.0169(10) Uani 1 1 d . . . . .
H2 H 0.8719 0.6200 0.5767 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7050(4) 0.5736(5) 0.56087(13) 0.0204(10) Uani 1 1 d . . . . .
C4 C 0.6149(4) 0.6501(4) 0.54939(12) 0.0156(9) Uani 1 1 d . U . . .
H4 H 0.5403 0.6276 0.5431 0.019 Uiso 1 1 calc R . . . .
C5 C 0.6563(4) 0.7644(5) 0.54911(13) 0.0185(10) Uani 1 1 d . . . . .
H5 H 0.6136 0.8296 0.5425 0.022 Uiso 1 1 calc R . . . .
C6 C 0.8144(5) 0.9862(6) 0.52189(16) 0.0355(14) Uani 1 1 d . . . . .
H6A H 0.8052 0.9451 0.5005 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.8644 1.0515 0.5192 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.7409 1.0132 0.5287 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.9160(5) 0.9778(5) 0.59424(15) 0.0258(11) Uani 1 1 d . . . . .
H7A H 0.8541 1.0302 0.5983 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.9843 1.0215 0.5904 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.9292 0.9283 0.6138 0.039 Uiso 1 1 calc GR . . . .
C8 C 1.0131(5) 0.8197(6) 0.54070(16) 0.0312(13) Uani 1 1 d . . . . .
H8A H 1.0455 0.7698 0.5583 0.047 Uiso 1 1 calc GR . . . .
H8B H 1.0669 0.8800 0.5359 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.9963 0.7751 0.5203 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.7871(5) 0.3907(5) 0.51409(14) 0.0307(13) Uani 1 1 d . . . . .
H9A H 0.7502 0.4297 0.4948 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.7918 0.3090 0.5093 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.8630 0.4216 0.5182 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.7696(5) 0.3228(5) 0.58801(15) 0.0295(12) Uani 1 1 d . . . . .
H10A H 0.8502 0.3396 0.5902 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.7587 0.2421 0.5826 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.7348 0.3400 0.6092 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.5492(5) 0.3742(5) 0.54317(15) 0.0289(12) Uani 1 1 d . . . . .
H11A H 0.5029 0.4023 0.5611 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.5424 0.2912 0.5416 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.5237 0.4087 0.5218 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.5876(4) 0.8689(4) 0.66433(12) 0.0176(10) Uani 1 1 d . . . . .
C13 C 0.4870(4) 0.8590(4) 0.64268(13) 0.0171(10) Uani 1 1 d . . . . .
H13 H 0.4181 0.8273 0.6492 0.021 Uiso 1 1 calc R . . . .
C14 C 0.5061(4) 0.9044(4) 0.60954(12) 0.0145(9) Uani 1 1 d . . . . .
C15 C 0.6212(4) 0.9481(4) 0.61142(12) 0.0162(9) Uani 1 1 d . . . . .
H15 H 0.6575 0.9851 0.5937 0.019 Uiso 1 1 calc R . . . .
C16 C 0.6702(4) 0.9259(4) 0.64427(13) 0.0185(10) Uani 1 1 d . . . . .
H16 H 0.7445 0.9453 0.6518 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6172(5) 0.6870(5) 0.72235(12) 0.0209(10) Uani 1 1 d . . . . .
H17A H 0.5511 0.6448 0.7137 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.6251 0.6782 0.7468 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.6845 0.6572 0.7122 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.4652(6) 0.8992(6) 0.73040(16) 0.0370(15) Uani 1 1 d . . . . .
H18A H 0.4574 0.9810 0.7259 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.4691 0.8860 0.7547 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.4002 0.8588 0.7202 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.7262(6) 0.9289(5) 0.72896(16) 0.0382(15) Uani 1 1 d . . . . .
H19A H 0.7943 0.9026 0.7185 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.7345 0.9178 0.7533 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.7145 1.0100 0.7241 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.3564(5) 0.8142(5) 0.54464(14) 0.0227(11) Uani 1 1 d . . . . .
H20A H 0.4160 0.8034 0.5288 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.2858 0.8324 0.5322 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.3471 0.7441 0.5575 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.4527(5) 1.0594(5) 0.54923(15) 0.0302(13) Uani 1 1 d . . . . .
H21A H 0.4699 1.1237 0.5643 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.3962 1.0827 0.5319 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.5213 1.0354 0.5385 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.2627(5) 0.9826(5) 0.59557(15) 0.0302(13) Uani 1 1 d . . . . .
H22A H 0.2339 0.9191 0.6086 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.2057 1.0058 0.5784 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.2803 1.0470 0.6106 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.5791(4) 0.4241(4) 0.64898(12) 0.0167(9) Uani 1 1 d . . . . .
C24 C 0.6617(5) 0.3996(5) 0.67492(13) 0.0217(11) Uani 1 1 d . . . . .
H24 H 0.7070 0.4591 0.6844 0.026 Uiso 1 1 calc R . . . .
C25 C 0.6762(5) 0.2867(5) 0.68660(14) 0.0288(13) Uani 1 1 d . . . . .
H25 H 0.7326 0.2707 0.7036 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6082(6) 0.1973(5) 0.67352(16) 0.0321(13) Uani 1 1 d . . . . .
H26 H 0.6176 0.1220 0.6819 0.038 Uiso 1 1 calc R . . . .
C27 C 0.5260(5) 0.2214(5) 0.64775(15) 0.0260(12) Uani 1 1 d . . . . .
H27 H 0.4801 0.1618 0.6387 0.031 Uiso 1 1 calc R . . . .
C28 C 0.5116(4) 0.3331(5) 0.63535(13) 0.0196(10) Uani 1 1 d . . . . .
H28 H 0.4567 0.3480 0.6179 0.024 Uiso 1 1 calc R . . . .
C29 C 0.4783(4) 0.5956(4) 0.62339(12) 0.0154(9) Uani 1 1 d . . . . .
C30 C 0.2719(4) 0.4513(4) 0.63438(13) 0.0189(10) Uani 1 1 d . . . . .
C31 C 0.2792(4) 0.4161(5) 0.66887(14) 0.0207(10) Uani 1 1 d . . . . .
C32 C 0.2242(5) 0.3142(5) 0.67856(14) 0.0229(11) Uani 1 1 d . . . . .
H32 H 0.2289 0.2924 0.7015 0.027 Uiso 1 1 calc R . . . .
C33 C 0.1626(4) 0.2440(5) 0.65515(15) 0.0249(11) Uani 1 1 d . . . . .
C34 C 0.1562(4) 0.2788(5) 0.62117(13) 0.0216(11) Uani 1 1 d . . . . .
H34 H 0.1153 0.2331 0.6052 0.026 Uiso 1 1 calc R . . . .
C35 C 0.2091(4) 0.3805(5) 0.61007(13) 0.0193(10) Uani 1 1 d . . . . .
C36 C 0.3478(4) 0.4865(5) 0.69581(14) 0.0217(11) Uani 1 1 d . . . . .
H36 H 0.4090 0.5263 0.6840 0.026 Uiso 1 1 calc R . . . .
C37 C 0.2735(5) 0.5805(5) 0.71128(15) 0.0294(12) Uani 1 1 d . . . . .
H37A H 0.2450 0.6319 0.6935 0.044 Uiso 1 1 calc GR . . . .
H37B H 0.3187 0.6238 0.7280 0.044 Uiso 1 1 calc GR . . . .
H37C H 0.2102 0.5447 0.7221 0.044 Uiso 1 1 calc GR . . . .
C38 C 0.4057(5) 0.4117(5) 0.72434(14) 0.0270(12) Uani 1 1 d . . . . .
H38A H 0.3481 0.3781 0.7380 0.041 Uiso 1 1 calc GR . . . .
H38B H 0.4560 0.4594 0.7385 0.041 Uiso 1 1 calc GR . . . .
H38C H 0.4492 0.3508 0.7142 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.1056(6) 0.1306(5) 0.66556(15) 0.0326(13) Uani 1 1 d . . . . .
H39 H 0.0843 0.0882 0.6445 0.039 Uiso 1 1 calc R . . . .
C40 C 0.1862(8) 0.0536(6) 0.68692(18) 0.053(2) Uani 1 1 d . . . . .
H40A H 0.2512 0.0339 0.6739 0.079 Uiso 1 1 calc GR . . . .
H40B H 0.1468 -0.0162 0.6930 0.079 Uiso 1 1 calc GR . . . .
H40C H 0.2116 0.0942 0.7074 0.079 Uiso 1 1 calc GR . . . .
C41 C -0.0043(7) 0.1555(7) 0.6836(2) 0.062(2) Uani 1 1 d . U . . .
H41A H 0.0135 0.1989 0.7042 0.093 Uiso 1 1 calc GR . . . .
H41B H -0.0403 0.0835 0.6894 0.093 Uiso 1 1 calc GR . . . .
H41C H -0.0554 0.1999 0.6688 0.093 Uiso 1 1 calc GR . . . .
C42 C 0.1971(4) 0.4114(5) 0.57229(14) 0.0240(11) Uani 1 1 d . . . . .
H42 H 0.2628 0.4607 0.5673 0.029 Uiso 1 1 calc R . . . .
C43 C 0.1991(7) 0.3085(6) 0.54771(18) 0.0435(16) Uani 1 1 d . . . . .
H43A H 0.2640 0.2600 0.5537 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.2048 0.3365 0.5247 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.1298 0.2642 0.5493 0.065 Uiso 1 1 calc GR . . . .
C44 C 0.0893(5) 0.4850(6) 0.56535(15) 0.0321(13) Uani 1 1 d . . . . .
H44A H 0.0229 0.4411 0.5711 0.048 Uiso 1 1 calc GR . . . .
H44B H 0.0832 0.5060 0.5415 0.048 Uiso 1 1 calc GR . . . .
H44C H 0.0941 0.5542 0.5791 0.048 Uiso 1 1 calc GR . . . .
C45 C 1.0365(5) 0.7264(6) 0.64423(16) 0.0319(13) Uani 1 1 d . . . . .
H45A H 1.0183 0.7298 0.6200 0.048 Uiso 1 1 calc GR . . . .
H45B H 1.1104 0.6908 0.6482 0.048 Uiso 1 1 calc GR . . . .
H45C H 1.0381 0.8038 0.6535 0.048 Uiso 1 1 calc GR . . . .
C46 C 0.9505(5) 0.6654(7) 0.70948(16) 0.0372(15) Uani 1 1 d . . . . .
H46A H 0.9394 0.7462 0.7145 0.056 Uiso 1 1 calc GR . . . .
H46B H 1.0270 0.6428 0.7168 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.8962 0.6195 0.7213 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.9601(5) 0.4936(5) 0.65636(17) 0.0338(13) Uani 1 1 d . . . . .
H47A H 0.9043 0.4456 0.6669 0.051 Uiso 1 1 calc GR . . . .
H47B H 1.0353 0.4746 0.6657 0.051 Uiso 1 1 calc GR . . . .
H47C H 0.9566 0.4801 0.6321 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.361(3) . ?
U1 N1 2.276(4) . ?
U1 C2 2.787(5) . ?
U1 C3 2.792(5) . ?
U1 C4 2.714(5) . ?
U1 C5 2.721(5) . ?
U1 C12 2.724(5) . ?
U1 C13 2.750(5) . ?
U1 C14 2.773(5) . ?
U1 C15 2.772(5) . ?
U1 C16 2.734(5) . ?
U1 C29 2.355(5) . ?
P1 C29 1.716(5) . ?
P1 C30 1.870(5) . ?
P2 O1 1.515(4) . ?
P2 C45 1.787(6) . ?
P2 C46 1.778(6) . ?
P2 C47 1.780(6) . ?
Si1 C1 1.864(5) . ?
Si1 C6 1.870(6) . ?
Si1 C7 1.876(6) . ?
Si1 C8 1.872(6) . ?
Si2 C3 1.861(5) . ?
Si2 C9 1.875(5) . ?
Si2 C10 1.868(6) . ?
Si2 C11 1.861(6) . ?
Si3 C12 1.862(5) . ?
Si3 C17 1.862(5) . ?
Si3 C18 1.879(6) . ?
Si3 C19 1.870(7) . ?
Si4 C14 1.871(5) . ?
Si4 C20 1.861(6) . ?
Si4 C21 1.869(6) . ?
Si4 C22 1.874(6) . ?
N1 C23 1.412(6) . ?
N1 C29 1.345(6) . ?
C1 C2 1.426(7) . ?
C1 C5 1.430(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(7) . ?
C3 C4 1.427(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(7) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.419(7) . ?
C12 C16 1.429(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.422(7) . ?
C14 C15 1.433(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.393(7) . ?
C23 C28 1.400(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(7) . ?
C28 H28 0.9300 . ?
C30 C31 1.405(7) . ?
C30 C35 1.426(7) . ?
C31 C32 1.397(7) . ?
C31 C36 1.524(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(8) . ?
C33 C34 1.384(8) . ?
C33 C39 1.527(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.400(7) . ?
C35 C42 1.518(8) . ?
C36 H36 0.9800 . ?
C36 C37 1.527(8) . ?
C36 C38 1.539(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.514(10) . ?
C39 C41 1.519(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.525(8) . ?
C42 C44 1.530(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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
O1 U1 C2 79.29(13) . . ?
O1 U1 C3 98.11(14) . . ?
O1 U1 C4 126.43(13) . . ?
O1 U1 C5 121.95(14) . . ?
O1 U1 C12 85.34(14) . . ?
O1 U1 C13 114.91(14) . . ?
O1 U1 C14 129.86(14) . . ?
O1 U1 C15 105.71(14) . . ?
O1 U1 C16 80.52(14) . . ?
N1 U1 O1 88.51(14) . . ?
N1 U1 C2 106.02(14) . . ?
N1 U1 C3 84.25(14) . . ?
N1 U1 C4 94.79(14) . . ?
N1 U1 C5 124.57(15) . . ?
N1 U1 C12 104.00(14) . . ?
N1 U1 C13 98.53(14) . . ?
N1 U1 C14 120.39(14) . . ?
N1 U1 C15 147.13(14) . . ?
N1 U1 C16 133.28(14) . . ?
N1 U1 C29 33.71(15) . . ?
C2 U1 C3 29.35(14) . . ?
C4 U1 C2 48.42(14) . . ?
C4 U1 C3 30.00(15) . . ?
C4 U1 C5 29.85(15) . . ?
C4 U1 C12 143.74(15) . . ?
C4 U1 C13 117.34(14) . . ?
C4 U1 C14 93.46(14) . . ?
C4 U1 C15 99.74(14) . . ?
C4 U1 C16 128.01(15) . . ?
C5 U1 C2 48.51(15) . . ?
C5 U1 C3 49.46(15) . . ?
C5 U1 C12 121.93(15) . . ?
C5 U1 C13 106.10(15) . . ?
C5 U1 C14 76.70(14) . . ?
C5 U1 C15 72.86(15) . . ?
C5 U1 C16 99.09(15) . . ?
C12 U1 C2 145.71(15) . . ?
C12 U1 C3 171.19(15) . . ?
C12 U1 C13 30.05(15) . . ?
C12 U1 C14 50.29(14) . . ?
C12 U1 C15 49.65(14) . . ?
C12 U1 C16 30.36(15) . . ?
C13 U1 C2 152.10(15) . . ?
C13 U1 C3 146.88(15) . . ?
C13 U1 C14 29.84(14) . . ?
C13 U1 C15 48.63(14) . . ?
C14 U1 C2 122.58(14) . . ?
C14 U1 C3 122.87(14) . . ?
C15 U1 C2 105.69(14) . . ?
C15 U1 C3 121.54(14) . . ?
C15 U1 C14 29.95(14) . . ?
C16 U1 C2 116.05(15) . . ?
C16 U1 C3 142.07(15) . . ?
C16 U1 C13 48.91(14) . . ?
C16 U1 C14 49.53(14) . . ?
C16 U1 C15 29.52(14) . . ?
C29 U1 O1 120.13(15) . . ?
C29 U1 C2 120.23(16) . . ?
C29 U1 C3 91.26(16) . . ?
C29 U1 C4 84.63(15) . . ?
C29 U1 C5 108.68(15) . . ?
C29 U1 C12 94.01(16) . . ?
C29 U1 C13 74.94(16) . . ?
C29 U1 C14 89.05(15) . . ?
C29 U1 C15 118.67(16) . . ?
C29 U1 C16 122.46(16) . . ?
C29 P1 C30 111.9(2) . . ?
O1 P2 C45 111.8(3) . . ?
O1 P2 C46 110.7(2) . . ?
O1 P2 C47 112.2(3) . . ?
C46 P2 C45 107.2(3) . . ?
C46 P2 C47 107.6(3) . . ?
C47 P2 C45 107.1(3) . . ?
C1 Si1 C6 107.3(3) . . ?
C1 Si1 C7 117.7(2) . . ?
C1 Si1 C8 106.5(3) . . ?
C6 Si1 C7 107.1(3) . . ?
C6 Si1 C8 110.2(3) . . ?
C8 Si1 C7 107.9(3) . . ?
C3 Si2 C9 105.5(3) . . ?
C3 Si2 C10 115.3(3) . . ?
C10 Si2 C9 106.9(3) . . ?
C11 Si2 C3 106.7(3) . . ?
C11 Si2 C9 109.7(3) . . ?
C11 Si2 C10 112.4(3) . . ?
C12 Si3 C17 112.2(2) . . ?
C12 Si3 C18 108.0(3) . . ?
C12 Si3 C19 107.6(3) . . ?
C17 Si3 C18 108.8(3) . . ?
C17 Si3 C19 110.4(3) . . ?
C19 Si3 C18 109.8(3) . . ?
C14 Si4 C22 106.7(2) . . ?
C20 Si4 C14 117.1(2) . . ?
C20 Si4 C21 109.1(3) . . ?
C20 Si4 C22 107.8(3) . . ?
C21 Si4 C14 106.5(2) . . ?
C21 Si4 C22 109.5(3) . . ?
P2 O1 U1 161.9(2) . . ?
C23 N1 U1 154.5(3) . . ?
C29 N1 U1 76.4(3) . . ?
C29 N1 C23 128.4(4) . . ?
Si1 C1 U1 129.5(2) . . ?
C2 C1 U1 74.9(3) . . ?
C2 C1 Si1 127.2(4) . . ?
C2 C1 C5 104.9(4) . . ?
C5 C1 U1 72.1(3) . . ?
C5 C1 Si1 126.1(4) . . ?
U1 C2 H2 116.3 . . ?
C1 C2 U1 75.5(3) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 U1 75.5(3) . . ?
C3 C2 C1 111.3(4) . . ?
C3 C2 H2 124.4 . . ?
Si2 C3 U1 132.3(2) . . ?
C2 C3 U1 75.1(3) . . ?
C2 C3 Si2 128.7(4) . . ?
C2 C3 C4 105.2(4) . . ?
C4 C3 U1 72.0(3) . . ?
C4 C3 Si2 123.2(4) . . ?
U1 C4 H4 113.5 . . ?
C3 C4 U1 78.0(3) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 U1 75.4(3) . . ?
C5 C4 C3 109.4(4) . . ?
C5 C4 H4 125.3 . . ?
U1 C5 H5 114.0 . . ?
C1 C5 U1 77.9(3) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 U1 74.8(3) . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 H5 125.4 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 124.2(2) . . ?
C13 C12 U1 76.0(3) . . ?
C13 C12 Si3 126.9(4) . . ?
C13 C12 C16 105.7(4) . . ?
C16 C12 U1 75.2(3) . . ?
C16 C12 Si3 126.2(4) . . ?
U1 C13 H13 117.1 . . ?
C12 C13 U1 74.0(3) . . ?
C12 C13 H13 124.7 . . ?
C12 C13 C14 110.6(4) . . ?
C14 C13 U1 76.0(3) . . ?
C14 C13 H13 124.7 . . ?
Si4 C14 U1 127.2(2) . . ?
C13 C14 U1 74.2(3) . . ?
C13 C14 Si4 127.3(4) . . ?
C13 C14 C15 105.6(4) . . ?
C15 C14 U1 75.0(3) . . ?
C15 C14 Si4 125.5(4) . . ?
U1 C15 H15 117.6 . . ?
C14 C15 U1 75.0(3) . . ?
C14 C15 H15 125.6 . . ?
C16 C15 U1 73.7(3) . . ?
C16 C15 C14 108.9(4) . . ?
C16 C15 H15 125.6 . . ?
U1 C16 H16 115.4 . . ?
C12 C16 U1 74.4(3) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 U1 76.7(3) . . ?
C15 C16 C12 109.2(4) . . ?
C15 C16 H16 125.4 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 118.3(5) . . ?
C24 C23 C28 118.9(5) . . ?
C28 C23 N1 122.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
P1 C29 U1 145.5(3) . . ?
N1 C29 U1 69.9(3) . . ?
N1 C29 P1 144.4(4) . . ?
C31 C30 P1 123.7(4) . . ?
C31 C30 C35 118.7(5) . . ?
C35 C30 P1 117.4(4) . . ?
C30 C31 C36 121.0(5) . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 C36 119.5(5) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.5(5) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C39 122.5(5) . . ?
C34 C33 C32 117.7(5) . . ?
C34 C33 C39 119.8(5) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(5) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 C42 122.3(5) . . ?
C34 C35 C30 119.4(5) . . ?
C34 C35 C42 118.3(5) . . ?
C31 C36 H36 107.2 . . ?
C31 C36 C37 111.1(4) . . ?
C31 C36 C38 113.6(5) . . ?
C37 C36 H36 107.2 . . ?
C37 C36 C38 110.3(5) . . ?
C38 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39 107.3 . . ?
C40 C39 C33 112.3(5) . . ?
C40 C39 H39 107.3 . . ?
C40 C39 C41 111.7(6) . . ?
C41 C39 C33 110.5(5) . . ?
C41 C39 H39 107.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 106.8 . . ?
C35 C42 C43 115.2(5) . . ?
C35 C42 C44 109.9(4) . . ?
C43 C42 H42 106.8 . . ?
C43 C42 C44 110.8(5) . . ?
C44 C42 H42 106.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45A 109.5 . . ?
P2 C45 H45B 109.5 . . ?
P2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
P2 C46 H46A 109.5 . . ?
P2 C46 H46B 109.5 . . ?
P2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P2 C47 H47A 109.5 . . ?
P2 C47 H47B 109.5 . . ?
P2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 2089549'
loop_
_audit_author_name
_audit_author_address
'Guofu Zi'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-06-12 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H60 O2 P2 Si4 U, C11 H21 Si2, 3(C6 H6)'
_chemical_formula_sum            'C57 H99 O2 P2 Si6 U'
_chemical_formula_weight         1284.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1P1Si1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.13300(10)
_cell_length_b                   25.2117(2)
_cell_length_c                   22.3666(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.9840(10)
_cell_angle_gamma                90
_cell_volume                     6692.69(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28457
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1950
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   0.674
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    8.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62788
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47682
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.549
_diffrn_reflns_theta_min         3.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   0.50    0.07    --   46.95  58.00-115.00   50
  2  ω     90.00 174.00   0.50    0.27    --  104.75  58.00-115.00  168
  3  ω     92.00 177.00   0.50    0.27    --  104.75  45.00-180.00  170
  4  ω     68.00 108.00   0.50    0.27    --  104.75 -77.00 -90.00   80
  5  ω     43.00  72.00   0.50    0.27    --  104.75 -61.00-120.00   58
  6  ω     32.00  71.00   0.50    0.27    --  104.75 -61.00 -60.00   78
  7  ω     33.00  68.00   0.50    0.27    --  104.75 -61.00 -90.00   70
  8  ω     77.00 102.00   0.50    0.27    --  104.75 -94.00  90.00   50
  9  ω     33.00  69.00   0.50    0.27    --  104.75 -58.00 103.00   72
 10  ω     43.00  69.00   0.50    0.27    --  104.75 -94.00  90.00   52
 11  ω    -23.00  56.00   0.50    0.07    --   46.95 -58.00 103.00  158
 12  ω    117.00 161.00   0.50    0.27    --  104.75  61.00 150.00   88
 13  ω    -60.00  26.00   0.50    0.07    --  -46.95  58.00-115.00  172
 14  ω    -57.00 -30.00   0.50    0.27    -- -102.00  58.00-115.00   54
 15  ω    -97.00 -31.00   0.50    0.27    -- -102.00  77.00-150.00  132
 16  ω    -61.00 -35.00   0.50    0.27    -- -102.00  61.00  90.00   52
 17  ω   -116.00 -44.00   0.50    0.07    --  -46.95 -58.00 103.00  144
 18  ω   -117.00 -71.00   0.50    0.07    --  -46.95-125.00-120.00   92
 19  ω   -117.00 -87.00   0.50    0.07    --  -46.95-125.00-150.00   60
 20  ω   -170.00 -93.00   0.50    0.27    -- -102.00 -45.00   0.00  154
 21  ω   -171.00-146.00   0.50    0.27    -- -102.00 -58.00 103.00   50
 22  ω   -170.00-105.00   0.50    0.27    -- -102.00 -30.00 -30.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0420668000
_diffrn_orient_matrix_UB_12      -0.0421621000
_diffrn_orient_matrix_UB_13      0.0398043000
_diffrn_orient_matrix_UB_21      -0.1196811000
_diffrn_orient_matrix_UB_22      0.0046691000
_diffrn_orient_matrix_UB_23      -0.0396606000
_diffrn_orient_matrix_UB_31      0.0276521000
_diffrn_orient_matrix_UB_32      -0.0439740000
_diffrn_orient_matrix_UB_33      -0.0424149000
_diffrn_oxdiff_digest_frames     
;
01fd877b98525a5af043507b202ca3a61800050a1df
;
_diffrn_oxdiff_digest_hkl        
;
018d028ecdb45aa017ac439c232a7e23044e2b
;
_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                11624
_reflns_number_total             13506
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.000048(10)
_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   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+4.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16), C30(H30), C31(H31),
 C33(H33), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C)
;
_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 0.62474(2) 0.74973(2) 0.38497(2) 0.01793(6) Uani 1 1 d . . . . .
P1 P 0.45089(8) 0.62701(3) 0.32551(4) 0.02518(18) Uani 1 1 d . . . . .
P2 P 0.45749(8) 0.87184(4) 0.31580(4) 0.02887(19) Uani 1 1 d . . . . .
Si1 Si 0.91895(8) 0.83951(3) 0.42384(4) 0.02560(18) Uani 1 1 d . . . . .
Si2 Si 0.66369(9) 0.73824(4) 0.20598(4) 0.02902(19) Uani 1 1 d . . . . .
Si3 Si 0.78610(8) 0.65418(3) 0.52715(4) 0.02672(19) Uani 1 1 d . . . . .
Si4 Si 0.35923(8) 0.76432(4) 0.47370(4) 0.02747(19) Uani 1 1 d . . . . .
O1 O 0.5193(2) 0.67727(9) 0.34446(11) 0.0282(5) Uani 1 1 d . . . . .
O2 O 0.5121(2) 0.81934(10) 0.33880(12) 0.0314(5) Uani 1 1 d . . . . .
C1 C 0.8397(3) 0.78595(13) 0.37640(15) 0.0246(7) Uani 1 1 d . . . . .
C2 C 0.7697(3) 0.79513(13) 0.31744(15) 0.0240(7) Uani 1 1 d . . . . .
H2 H 0.7495 0.8284 0.3009 0.029 Uiso 1 1 calc R . . . .
C3 C 0.7351(4) 0.74595(12) 0.28754(19) 0.0251(8) Uani 1 1 d . . . . .
C4 C 0.7870(3) 0.70531(13) 0.32930(15) 0.0252(7) Uani 1 1 d . . . . .
H4 H 0.7810 0.6690 0.3223 0.030 Uiso 1 1 calc R . . . .
C5 C 0.8486(3) 0.72973(14) 0.38261(15) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.8889 0.7119 0.4166 0.028 Uiso 1 1 calc R . . . .
C6 C 1.0048(3) 0.81301(15) 0.49719(17) 0.0361(8) Uani 1 1 d . . . . .
H6A H 0.9555 0.7998 0.5222 0.054 Uiso 1 1 calc GR . . . .
H6B H 1.0508 0.8409 0.5185 0.054 Uiso 1 1 calc GR . . . .
H6C H 1.0522 0.7848 0.4884 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.8215(3) 0.89287(14) 0.43789(17) 0.0328(7) Uani 1 1 d . . . . .
H7A H 0.7858 0.9086 0.3997 0.049 Uiso 1 1 calc GR . . . .
H7B H 0.8632 0.9195 0.4639 0.049 Uiso 1 1 calc GR . . . .
H7C H 0.7650 0.8781 0.4574 0.049 Uiso 1 1 calc GR . . . .
C8 C 1.0189(3) 0.86923(15) 0.37955(17) 0.0367(8) Uani 1 1 d . . . . .
H8A H 1.0666 0.8419 0.3689 0.055 Uiso 1 1 calc GR . . . .
H8B H 1.0644 0.8956 0.4041 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.9769 0.8854 0.3430 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.6940(3) 0.80034(17) 0.16609(16) 0.0379(9) Uani 1 1 d . . . . .
H9A H 0.6585 0.8300 0.1814 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.6652 0.7968 0.1229 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.7740 0.8060 0.1735 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.7217(4) 0.67893(19) 0.17331(19) 0.0512(11) Uani 1 1 d . . . . .
H10A H 0.8017 0.6828 0.1778 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.6873 0.6758 0.1308 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.7059 0.6477 0.1946 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.5073(3) 0.73029(18) 0.19567(17) 0.0397(9) Uani 1 1 d . . . . .
H11A H 0.4911 0.7007 0.2195 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.4750 0.7241 0.1533 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.4756 0.7620 0.2090 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.6884(3) 0.71098(13) 0.50407(14) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.5699(3) 0.70477(13) 0.48879(14) 0.0245(7) Uani 1 1 d . . . . .
H13 H 0.5332 0.6722 0.4831 0.029 Uiso 1 1 calc R . . . .
C14 C 0.5144(4) 0.75464(12) 0.48330(19) 0.0253(8) Uani 1 1 d . . . . .
C15 C 0.6022(3) 0.79295(13) 0.49577(14) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.5919 0.8295 0.4956 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7072(3) 0.76696(14) 0.50840(14) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.7772 0.7835 0.5180 0.029 Uiso 1 1 calc R . . . .
C17 C 0.9366(3) 0.67400(15) 0.54803(18) 0.0382(8) Uani 1 1 d . . . . .
H17A H 0.9606 0.6867 0.5123 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.9814 0.6439 0.5644 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.9455 0.7016 0.5782 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.7682(3) 0.60335(14) 0.46533(18) 0.0371(8) Uani 1 1 d . . . . .
H18A H 0.6926 0.5898 0.4579 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.8204 0.5749 0.4776 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.7822 0.6192 0.4286 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.7480(4) 0.62508(17) 0.59719(19) 0.0460(10) Uani 1 1 d . . . . .
H19A H 0.7523 0.6521 0.6278 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.7994 0.5970 0.6125 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.6726 0.6113 0.5871 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.3305(3) 0.83549(16) 0.4894(2) 0.0454(10) Uani 1 1 d . . . . .
H20A H 0.3632 0.8437 0.5312 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.2506 0.8413 0.4820 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.3630 0.8579 0.4630 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.2793(4) 0.74569(14) 0.3953(2) 0.0376(10) Uani 1 1 d . . . . .
H21A H 0.3136 0.7622 0.3651 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.2027 0.7575 0.3902 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.2807 0.7079 0.3906 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.3079(4) 0.7203(2) 0.5289(2) 0.0522(11) Uani 1 1 d . . . . .
H22A H 0.3269 0.6842 0.5220 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.2276 0.7237 0.5234 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.3427 0.7305 0.5699 0.078 Uiso 1 1 calc GR . . . .
C23 C 0.3185(3) 0.64122(14) 0.27719(16) 0.0309(7) Uani 1 1 d . . . . .
H23A H 0.2761 0.6642 0.2982 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.2777 0.6088 0.2666 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.3303 0.6584 0.2407 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.4220(3) 0.59250(14) 0.39050(16) 0.0356(8) Uani 1 1 d . . . . .
H24A H 0.4914 0.5800 0.4153 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.3735 0.5629 0.3770 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.3857 0.6161 0.4140 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.5261(3) 0.58245(15) 0.28661(19) 0.0383(8) Uani 1 1 d . . . . .
H25A H 0.5400 0.5992 0.2503 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.4822 0.5509 0.2756 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.5965 0.5733 0.3129 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.4973(4) 0.92323(15) 0.37039(19) 0.0415(9) Uani 1 1 d . . . . .
H26A H 0.4746 0.9140 0.4077 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.4614 0.9557 0.3547 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.5776 0.9277 0.3783 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.4985(4) 0.89404(17) 0.2480(2) 0.0503(11) Uani 1 1 d . . . . .
H27A H 0.5784 0.8999 0.2563 0.075 Uiso 1 1 calc GR . . . .
H27B H 0.4603 0.9266 0.2345 0.075 Uiso 1 1 calc GR . . . .
H27C H 0.4790 0.8676 0.2166 0.075 Uiso 1 1 calc GR . . . .
C28 C 0.3080(4) 0.86689(16) 0.2995(2) 0.0464(10) Uani 1 1 d . . . . .
H28A H 0.2846 0.8401 0.2690 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.2758 0.9004 0.2845 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.2828 0.8576 0.3360 0.070 Uiso 1 1 calc GR . . . .
Si5 Si 0.03859(8) 0.54876(3) 0.34702(4) 0.02691(19) Uani 1 1 d . . . . .
Si6 Si 0.19652(8) 0.54714(3) 0.11813(4) 0.02535(18) Uani 1 1 d . . . . .
C29 C 0.1194(3) 0.53257(12) 0.28814(15) 0.0260(6) Uani 1 1 d . . . . .
C30 C 0.2212(3) 0.50302(12) 0.29611(15) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.2570 0.4866 0.3322 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2590(3) 0.50253(12) 0.24131(15) 0.0248(7) Uani 1 1 d . . . . .
H31 H 0.3240 0.4859 0.2350 0.030 Uiso 1 1 calc R . . . .
C32 C 0.1815(3) 0.53176(12) 0.19661(14) 0.0250(6) Uani 1 1 d . . . . .
C33 C 0.0968(3) 0.54948(12) 0.22677(15) 0.0262(7) Uani 1 1 d . . . . .
H33 H 0.0346 0.5696 0.2086 0.031 Uiso 1 1 calc R . . . .
C34 C 0.0871(4) 0.61128(15) 0.39092(18) 0.0417(9) Uani 1 1 d . . . . .
H34A H 0.1643 0.6074 0.4116 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.0412 0.6176 0.4204 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.0804 0.6407 0.3631 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.0499(4) 0.49482(15) 0.40582(17) 0.0380(8) Uani 1 1 d . . . . .
H35A H 0.0228 0.4621 0.3862 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.0054 0.5040 0.4351 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.1272 0.4907 0.4262 0.057 Uiso 1 1 calc GR . . . .
C36 C -0.1143(3) 0.55684(16) 0.31189(18) 0.0395(8) Uani 1 1 d . . . . .
H36A H -0.1233 0.5842 0.2814 0.059 Uiso 1 1 calc GR . . . .
H36B H -0.1546 0.5664 0.3430 0.059 Uiso 1 1 calc GR . . . .
H36C H -0.1436 0.5240 0.2933 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.2945(3) 0.60473(14) 0.11465(16) 0.0328(8) Uani 1 1 d . . . . .
H37A H 0.2609 0.6368 0.1255 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.3077 0.6079 0.0739 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.3648 0.5987 0.1427 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.2535(4) 0.48871(15) 0.08265(18) 0.0389(8) Uani 1 1 d . . . . .
H38A H 0.3250 0.4787 0.1073 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.2630 0.4979 0.0424 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.2019 0.4596 0.0801 0.058 Uiso 1 1 calc GR . . . .
C39 C 0.0565(3) 0.56378(15) 0.06819(16) 0.0364(8) Uani 1 1 d . . . . .
H39A H 0.0058 0.5345 0.0677 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.0661 0.5707 0.0274 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.0260 0.5946 0.0840 0.055 Uiso 1 1 calc GR . . . .
C40 C 0.7694(4) 0.52571(18) 0.1501(2) 0.0482(10) Uani 1 1 d . . . . .
H40 H 0.8433 0.5235 0.1720 0.058 Uiso 1 1 calc R . . . .
C41 C 0.7472(4) 0.54426(17) 0.0908(2) 0.0492(11) Uani 1 1 d . . . . .
H41 H 0.8062 0.5545 0.0726 0.059 Uiso 1 1 calc R . . . .
C42 C 0.6364(4) 0.54770(16) 0.0582(2) 0.0470(10) Uani 1 1 d . . . . .
H42 H 0.6215 0.5602 0.0182 0.056 Uiso 1 1 calc R . . . .
C43 C 0.5487(4) 0.53255(18) 0.0851(2) 0.0479(10) Uani 1 1 d . . . . .
H43 H 0.4747 0.5348 0.0633 0.057 Uiso 1 1 calc R . . . .
C44 C 0.5713(4) 0.51390(18) 0.14473(19) 0.0477(10) Uani 1 1 d . . . . .
H44 H 0.5123 0.5038 0.1630 0.057 Uiso 1 1 calc R . . . .
C45 C 0.6807(4) 0.51026(18) 0.1771(2) 0.0484(10) Uani 1 1 d . . . . .
H45 H 0.6954 0.4975 0.2169 0.058 Uiso 1 1 calc R . . . .
C46 C 0.4871(4) 0.24976(14) 0.2401(2) 0.0388(10) Uani 1 1 d . . . . .
H46 H 0.5099 0.2497 0.2029 0.047 Uiso 1 1 calc R . . . .
C47 C 0.4829(4) 0.29658(17) 0.2710(2) 0.0416(9) Uani 1 1 d . . . . .
H47 H 0.5036 0.3281 0.2548 0.050 Uiso 1 1 calc R . . . .
C48 C 0.4482(4) 0.29708(19) 0.3259(2) 0.0462(10) Uani 1 1 d . . . . .
H48 H 0.4463 0.3288 0.3469 0.055 Uiso 1 1 calc R . . . .
C49 C 0.4161(5) 0.25027(15) 0.3496(2) 0.0460(12) Uani 1 1 d . . . . .
H49 H 0.3908 0.2505 0.3861 0.055 Uiso 1 1 calc R . . . .
C50 C 0.4218(4) 0.20334(19) 0.3191(2) 0.0458(10) Uani 1 1 d . . . . .
H50 H 0.4014 0.1717 0.3353 0.055 Uiso 1 1 calc R . . . .
C51 C 0.4577(4) 0.20293(18) 0.2642(2) 0.0436(10) Uani 1 1 d . . . . .
H51 H 0.4619 0.1711 0.2438 0.052 Uiso 1 1 calc R . . . .
C52 C 0.7258(5) 0.4378(2) 0.3745(3) 0.0725(17) Uani 1 1 d . . . . .
H52 H 0.7863 0.4315 0.3559 0.087 Uiso 1 1 calc R . . . .
C53 C 0.7450(5) 0.4479(2) 0.4362(3) 0.0688(15) Uani 1 1 d . . . . .
H53 H 0.8182 0.4487 0.4592 0.083 Uiso 1 1 calc R . . . .
C54 C 0.6554(5) 0.4567(2) 0.4636(3) 0.0670(14) Uani 1 1 d . . . . .
H54 H 0.6680 0.4633 0.5054 0.080 Uiso 1 1 calc R . . . .
C55 C 0.5473(5) 0.45567(18) 0.4297(3) 0.0605(13) Uani 1 1 d . . . . .
H55 H 0.4872 0.4617 0.4487 0.073 Uiso 1 1 calc R . . . .
C56 C 0.5269(5) 0.4458(2) 0.3675(3) 0.0599(13) Uani 1 1 d . . . . .
H56 H 0.4535 0.4452 0.3448 0.072 Uiso 1 1 calc R . . . .
C57 C 0.6161(5) 0.4369(2) 0.3396(3) 0.0683(15) Uani 1 1 d . . . . .
H57 H 0.6035 0.4303 0.2978 0.082 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 2.305(2) . ?
U1 O2 2.330(2) . ?
U1 C1 2.807(3) . ?
U1 C2 2.791(3) . ?
U1 C3 2.786(4) . ?
U1 C4 2.775(3) . ?
U1 C5 2.774(3) . ?
U1 C12 2.792(3) . ?
U1 C13 2.786(3) . ?
U1 C14 2.805(4) . ?
U1 C15 2.772(3) . ?
U1 C16 2.768(3) . ?
P1 O1 1.526(3) . ?
P1 C23 1.776(4) . ?
P1 C24 1.790(4) . ?
P1 C25 1.783(4) . ?
P2 O2 1.521(3) . ?
P2 C26 1.777(4) . ?
P2 C27 1.782(4) . ?
P2 C28 1.779(4) . ?
Si1 C1 1.857(3) . ?
Si1 C6 1.875(4) . ?
Si1 C7 1.861(4) . ?
Si1 C8 1.874(4) . ?
Si2 C3 1.860(4) . ?
Si2 C9 1.876(4) . ?
Si2 C10 1.865(4) . ?
Si2 C11 1.874(4) . ?
Si3 C12 1.862(3) . ?
Si3 C17 1.857(4) . ?
Si3 C18 1.865(4) . ?
Si3 C19 1.873(4) . ?
Si4 C14 1.866(5) . ?
Si4 C20 1.875(4) . ?
Si4 C21 1.879(5) . ?
Si4 C22 1.861(4) . ?
C1 C2 1.431(5) . ?
C1 C5 1.426(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.430(5) . ?
C3 C4 1.440(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(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 C13 1.416(5) . ?
C12 C16 1.430(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.420(5) . ?
C14 C15 1.422(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 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 . ?
Si5 C29 1.843(3) . ?
Si5 C34 1.886(4) . ?
Si5 C35 1.877(4) . ?
Si5 C36 1.870(4) . ?
Si6 C32 1.843(3) . ?
Si6 C37 1.889(4) . ?
Si6 C38 1.873(4) . ?
Si6 C39 1.876(4) . ?
C29 C30 1.422(5) . ?
C29 C33 1.409(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.427(4) . ?
C32 C33 1.414(5) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.378(7) . ?
C40 C45 1.394(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.375(6) . ?
C46 C51 1.376(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.374(9) . ?
C52 C57 1.397(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.373(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.373(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.383(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.376(8) . ?
C57 H57 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 101.31(11) . . ?
O1 U1 C1 132.74(9) . . ?
O1 U1 C2 118.23(9) . . ?
O1 U1 C3 89.03(10) . . ?
O1 U1 C4 83.77(10) . . ?
O1 U1 C5 108.32(9) . . ?
O1 U1 C12 96.82(9) . . ?
O1 U1 C13 78.23(9) . . ?
O1 U1 C14 91.53(10) . . ?
O1 U1 C15 120.87(9) . . ?
O1 U1 C16 124.93(10) . . ?
O2 U1 C1 101.09(9) . . ?
O2 U1 C2 80.13(9) . . ?
O2 U1 C3 90.68(10) . . ?
O2 U1 C4 120.70(9) . . ?
O2 U1 C5 127.95(10) . . ?
O2 U1 C12 135.01(9) . . ?
O2 U1 C13 117.15(9) . . ?
O2 U1 C14 89.02(10) . . ?
O2 U1 C15 86.71(9) . . ?
O2 U1 C16 112.41(10) . . ?
C2 U1 C1 29.63(9) . . ?
C2 U1 C12 125.41(10) . . ?
C2 U1 C14 149.70(9) . . ?
C3 U1 C1 49.73(11) . . ?
C3 U1 C2 29.71(9) . . ?
C3 U1 C12 130.67(11) . . ?
C3 U1 C13 151.02(10) . . ?
C3 U1 C14 179.41(8) . . ?
C4 U1 C1 49.06(10) . . ?
C4 U1 C2 48.47(11) . . ?
C4 U1 C3 30.02(10) . . ?
C4 U1 C12 101.85(10) . . ?
C4 U1 C13 121.63(10) . . ?
C4 U1 C14 150.27(10) . . ?
C5 U1 C1 29.60(10) . . ?
C5 U1 C2 48.29(10) . . ?
C5 U1 C3 49.26(11) . . ?
C5 U1 C4 29.45(10) . . ?
C5 U1 C12 82.91(10) . . ?
C5 U1 C13 110.26(10) . . ?
C5 U1 C14 130.67(11) . . ?
C12 U1 C1 95.86(10) . . ?
C12 U1 C14 49.45(11) . . ?
C13 U1 C1 125.13(10) . . ?
C13 U1 C2 154.75(10) . . ?
C13 U1 C12 29.41(10) . . ?
C13 U1 C14 29.42(9) . . ?
C14 U1 C1 129.85(11) . . ?
C15 U1 C1 101.46(10) . . ?
C15 U1 C2 120.86(10) . . ?
C15 U1 C3 149.92(11) . . ?
C15 U1 C4 140.41(10) . . ?
C15 U1 C5 111.54(10) . . ?
C15 U1 C12 48.97(9) . . ?
C15 U1 C13 47.92(11) . . ?
C15 U1 C14 29.54(10) . . ?
C16 U1 C1 82.43(10) . . ?
C16 U1 C2 109.72(10) . . ?
C16 U1 C3 130.72(12) . . ?
C16 U1 C4 111.56(10) . . ?
C16 U1 C5 83.96(10) . . ?
C16 U1 C12 29.80(9) . . ?
C16 U1 C13 48.10(10) . . ?
C16 U1 C14 49.00(11) . . ?
C16 U1 C15 29.46(10) . . ?
O1 P1 C23 111.85(16) . . ?
O1 P1 C24 111.40(15) . . ?
O1 P1 C25 110.80(17) . . ?
C23 P1 C24 106.72(18) . . ?
C23 P1 C25 108.64(18) . . ?
C25 P1 C24 107.22(19) . . ?
O2 P2 C26 111.39(18) . . ?
O2 P2 C27 112.46(18) . . ?
O2 P2 C28 111.27(17) . . ?
C26 P2 C27 105.8(2) . . ?
C26 P2 C28 108.2(2) . . ?
C28 P2 C27 107.5(2) . . ?
C1 Si1 C6 111.63(16) . . ?
C1 Si1 C7 110.50(16) . . ?
C1 Si1 C8 107.68(16) . . ?
C7 Si1 C6 111.55(17) . . ?
C7 Si1 C8 107.70(17) . . ?
C8 Si1 C6 107.58(18) . . ?
C3 Si2 C9 106.37(16) . . ?
C3 Si2 C10 109.35(18) . . ?
C3 Si2 C11 112.66(18) . . ?
C10 Si2 C9 110.8(2) . . ?
C10 Si2 C11 108.7(2) . . ?
C11 Si2 C9 108.93(19) . . ?
C12 Si3 C18 110.69(16) . . ?
C12 Si3 C19 106.23(16) . . ?
C17 Si3 C12 113.51(17) . . ?
C17 Si3 C18 109.20(18) . . ?
C17 Si3 C19 107.2(2) . . ?
C18 Si3 C19 109.9(2) . . ?
C14 Si4 C20 109.02(17) . . ?
C14 Si4 C21 112.8(2) . . ?
C20 Si4 C21 109.49(19) . . ?
C22 Si4 C14 108.33(18) . . ?
C22 Si4 C20 110.2(2) . . ?
C22 Si4 C21 107.0(2) . . ?
P1 O1 U1 173.14(16) . . ?
P2 O2 U1 168.41(17) . . ?
Si1 C1 U1 125.14(15) . . ?
C2 C1 U1 74.54(19) . . ?
C2 C1 Si1 123.1(2) . . ?
C5 C1 U1 73.92(16) . . ?
C5 C1 Si1 130.3(2) . . ?
C5 C1 C2 105.6(3) . . ?
U1 C2 H2 116.3 . . ?
C1 C2 U1 75.83(19) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 U1 75.0(2) . . ?
C3 C2 C1 110.6(3) . . ?
C3 C2 H2 124.7 . . ?
Si2 C3 U1 124.7(2) . . ?
C2 C3 U1 75.3(2) . . ?
C2 C3 Si2 125.5(3) . . ?
C2 C3 C4 105.5(3) . . ?
C4 C3 U1 74.6(2) . . ?
C4 C3 Si2 127.8(2) . . ?
U1 C4 H4 115.8 . . ?
C3 C4 U1 75.4(2) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 U1 75.25(19) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 H4 125.6 . . ?
U1 C5 H5 115.0 . . ?
C1 C5 U1 76.48(16) . . ?
C1 C5 H5 125.2 . . ?
C4 C5 U1 75.30(19) . . ?
C4 C5 C1 109.6(3) . . ?
C4 C5 H5 125.2 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 U1 124.59(14) . . ?
C13 C12 U1 75.07(18) . . ?
C13 C12 Si3 122.5(2) . . ?
C13 C12 C16 105.4(3) . . ?
C16 C12 U1 74.20(16) . . ?
C16 C12 Si3 131.0(3) . . ?
U1 C13 H13 115.8 . . ?
C12 C13 U1 75.51(18) . . ?
C12 C13 H13 124.4 . . ?
C12 C13 C14 111.3(3) . . ?
C14 C13 U1 76.0(2) . . ?
C14 C13 H13 124.4 . . ?
Si4 C14 U1 123.37(19) . . ?
C13 C14 U1 74.5(2) . . ?
C13 C14 Si4 125.1(3) . . ?
C13 C14 C15 105.2(4) . . ?
C15 C14 U1 73.9(2) . . ?
C15 C14 Si4 129.1(2) . . ?
U1 C15 H15 115.1 . . ?
C14 C15 U1 76.5(2) . . ?
C14 C15 H15 125.3 . . ?
C16 C15 U1 75.12(18) . . ?
C16 C15 C14 109.5(3) . . ?
C16 C15 H15 125.3 . . ?
U1 C16 H16 115.0 . . ?
C12 C16 U1 76.00(17) . . ?
C12 C16 H16 125.7 . . ?
C15 C16 U1 75.42(18) . . ?
C15 C16 C12 108.7(3) . . ?
C15 C16 H16 125.7 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 109.5 . . ?
P1 C24 H24B 109.5 . . ?
P1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26A 109.5 . . ?
P2 C26 H26B 109.5 . . ?
P2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 109.5 . . ?
P2 C27 H27B 109.5 . . ?
P2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Si5 C34 113.73(17) . . ?
C29 Si5 C35 111.59(16) . . ?
C29 Si5 C36 110.63(16) . . ?
C35 Si5 C34 105.75(18) . . ?
C36 Si5 C34 107.63(19) . . ?
C36 Si5 C35 107.16(19) . . ?
C32 Si6 C37 112.86(15) . . ?
C32 Si6 C38 110.87(16) . . ?
C32 Si6 C39 110.97(17) . . ?
C38 Si6 C37 107.23(17) . . ?
C38 Si6 C39 106.98(18) . . ?
C39 Si6 C37 107.66(17) . . ?
C30 C29 Si5 127.1(2) . . ?
C33 C29 Si5 127.2(3) . . ?
C33 C29 C30 105.6(3) . . ?
C29 C30 H30 125.4 . . ?
C31 C30 C29 109.3(3) . . ?
C31 C30 H30 125.4 . . ?
C30 C31 H31 125.6 . . ?
C30 C31 C32 108.8(3) . . ?
C32 C31 H31 125.6 . . ?
C31 C32 Si6 126.5(3) . . ?
C33 C32 Si6 127.8(2) . . ?
C33 C32 C31 105.5(3) . . ?
C29 C33 C32 110.9(3) . . ?
C29 C33 H33 124.6 . . ?
C32 C33 H33 124.6 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C45 119.8(4) . . ?
C45 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C51 119.9(5) . . ?
C51 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(4) . . ?
C51 C50 H50 119.9 . . ?
C46 C51 C50 119.8(4) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 H52 119.7 . . ?
C53 C52 C57 120.6(5) . . ?
C57 C52 H52 119.7 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(6) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(5) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56 120.2 . . ?
C52 C57 H57 120.3 . . ?
C56 C57 C52 119.4(6) . . ?
C56 C57 H57 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.834
