# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc23bmgk
_database_code_depnum_ccdc_archive 'CCDC 1946628'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;CSU
China
;
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_2                   
;
PROBLEM:  NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range 6.8 Ratio
RESPONSE: This error is due to the disordered 
template molecules in the framework.
;
_vrf_PLAT342_2                   
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02259 Ang.
RESPONSE: There are many disordered template
molecules in the  structures.
;
# end Validation Reply Form
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H38 O92 Si3 U12, (C15 H12 N2)5'
_chemical_formula_sum            'C171 H98 N10 O92 Si3 U12'
_chemical_formula_weight         6705.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1551(16)
_cell_length_b                   20.3001(12)
_cell_length_c                   50.380(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.5790(10)
_cell_angle_gamma                90
_cell_volume                     27300(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6890
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.661
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.222
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    7.176
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0859 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.7779. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            75639
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.822
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16166
_reflns_number_total             23927
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.495
_refine_diff_density_min         -3.730
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         23927
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.077
_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)+(0.0517P)²+2199.0215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O22) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O31) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O22A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O20) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O22A) \\sim Ueq,
Uanis(O26) \\sim Ueq, Uanis(O26A) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O23A)
\\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O24A) \\sim Ueq, Uanis(O27) \\sim Ueq,
Uanis(O27A) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O28A) \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O25A) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O29A) \\sim Ueq,
Uanis(O30) \\sim Ueq, Uanis(O30A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 U2', U2, O1, O20, O21, O22, O1A, O20A, O22A, U1, U1', O25, O28, O25A, O28A,
 O26, O26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(U2')=Sof(U1')=Sof(O25A)=Sof(O24A)=Sof(O23A)=Sof(O1A)=Sof(O20A)=Sof(O22A)=
 Sof(O26A)=Sof(O27A)=Sof(O28A)=Sof(O29A)=Sof(O30A)=1-FVAR(1)
 Sof(U1)=Sof(U2)=Sof(O1)=Sof(O20)=Sof(O22)=Sof(O23)=Sof(O24)=Sof(O25)=Sof(O26)=
 Sof(O27)=Sof(O28)=Sof(O29)=Sof(O30)=FVAR(1)
 Sof(U3'A)=1-FVAR(2)
 Sof(U3')=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18), C20(H20), C22(H22),
 C24(H24), C25(H25), C30(H30), C32(H32), C34(H34), C38(H38), C40(H40), C42(H42),
  C44(H44), C46(H46)
5.b Idealised tetrahedral OH refined as rotating group:
 O41(H41)
;
_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
U2' U -0.1608(4) 1.4497(9) 0.20947(18) 0.112(3) Uani 0.41(2) 1 d . U . A 2
U1 U -0.1525(3) 1.4870(3) 0.12512(15) 0.0330(8) Uani 0.59(2) 1 d . U . A 1
U1' U -0.1482(5) 1.5053(8) 0.1263(2) 0.055(2) Uani 0.41(2) 1 d . U . A 2
U2 U -0.1632(2) 1.4340(2) 0.20893(9) 0.0440(12) Uani 0.59(2) 1 d . U . A 1
U3' U -0.2282(4) 1.4466(5) 0.28205(18) 0.0258(14) Uani 0.61(7) 1 d . . . A 1
U4 U 0.07924(3) 1.00591(4) 0.38804(2) 0.0386(2) Uani 1 1 d . . . . .
U5 U 0.53468(3) 0.49967(4) 0.46868(2) 0.0454(2) Uani 1 1 d . . . . .
U6 U 0.09987(3) 0.51330(4) 0.45043(2) 0.0341(2) Uani 1 1 d . . . . .
Si0A Si 0.000000 1.1835(3) 0.250000 0.0226(14) Uani 1 2 d S T P . .
Si1 Si 0.34134(15) 0.7619(2) 0.42052(9) 0.0211(10) Uani 1 1 d . . . . .
O1 O -0.1133(11) 1.3497(14) 0.1973(6) 0.037(6) Uani 0.59(2) 1 d . U . A 1
O2 O 0.5749(6) 0.5597(8) 0.4834(3) 0.066(5) Uani 1 1 d . . . . .
O3 O 0.4924(7) 0.4300(9) 0.4535(3) 0.080(5) Uani 1 1 d . . . . .
O4 O 0.4705(4) 0.5411(7) 0.4879(2) 0.043(4) Uani 1 1 d . . . . .
O5 O 0.5969(5) 0.4267(8) 0.4808(2) 0.054(4) Uani 1 1 d . . . . .
O6 O 0.5761(5) 0.4912(7) 0.4330(2) 0.049(4) Uani 1 1 d . U . . .
O7 O 0.0391(6) 0.9390(6) 0.3796(3) 0.056(4) Uani 1 1 d . U . . .
O8 O 0.1207(6) 1.0721(8) 0.3968(3) 0.072(5) Uani 1 1 d . . . . .
O9 O 0.1125(5) 0.9922(8) 0.3458(3) 0.060(5) Uani 1 1 d . . . . .
O10 O 0.0476(5) 1.0602(7) 0.3453(3) 0.055(4) Uani 1 1 d . U . . .
O11 O 0.0284(7) 1.2660(11) 0.3566(3) 0.108(8) Uani 1 1 d . . . . .
O12 O -0.0388(5) 1.3238(8) 0.3608(3) 0.054(4) Uani 1 1 d . . . . .
O13 O -0.1511(5) 1.3987(8) 0.2819(3) 0.055(4) Uani 1 1 d . U . . .
O14 O -0.1540(5) 1.3547(8) 0.2411(3) 0.057(4) Uani 1 1 d . . . . .
O15 O 0.1745(5) 1.0828(7) 0.2339(3) 0.049(4) Uani 1 1 d . . . . .
O16 O 0.2079(5) 1.0220(8) 0.2682(3) 0.059(4) Uani 1 1 d . U . . .
O17 O -0.2668(6) 1.3891(8) 0.2682(3) 0.064(4) Uani 1 1 d . . . . .
O18 O -0.1926(6) 1.5163(11) 0.2949(3) 0.085(6) Uani 1 1 d . . . . .
O19 O -0.2113(5) 1.4750(7) 0.2401(2) 0.049(4) Uani 1 1 d . U . . .
O20 O -0.2169(8) 1.3935(11) 0.1943(5) 0.022(5) Uani 0.59(2) 1 d . U . A 1
O21 O -0.1066(6) 1.4727(9) 0.2299(3) 0.079(5) Uani 1 1 d . U . . .
O22 O -0.1869(9) 1.5308(12) 0.1968(5) 0.048(6) Uani 0.59(2) 1 d . U . A 1
O23 O -0.1390(10) 1.4573(15) 0.1696(5) 0.046(7) Uani 0.59(2) 1 d . U . A 1
O24 O -0.1077(10) 1.3907(13) 0.1281(5) 0.046(7) Uani 0.59(2) 1 d . U . A 1
O25 O -0.0945(8) 1.5354(14) 0.1319(5) 0.054(7) Uani 0.59(2) 1 d . U . A 1
O26 O -0.2047(15) 1.553(2) 0.1484(9) 0.079(12) Uani 0.59(2) 1 d . U . A 1
O27 O -0.2029(17) 1.4303(18) 0.1154(9) 0.066(12) Uani 0.59(2) 1 d . U . A 1
O28 O -0.1343(8) 1.4615(10) 0.0831(4) 0.015(5) Uani 0.59(2) 1 d . U . A 1
O29 O 0.1998(11) 0.5648(14) 0.4042(6) 0.036(8) Uani 0.59(2) 1 d . U . A 1
O30 O 0.1666(11) 0.5753(15) 0.4425(6) 0.056(8) Uani 0.59(2) 1 d . U . A 1
O31 O 0.1415(6) 0.9326(8) 0.3985(3) 0.066(4) Uani 1 1 d . U . . .
O32 O 0.1569(6) 0.8548(10) 0.4267(3) 0.091(7) Uani 1 1 d . . . . .
O33 O 0.2315(5) 0.9455(8) 0.3209(3) 0.062(5) Uani 1 1 d . . . . .
O34 O 0.2977(5) 0.8855(9) 0.3220(3) 0.062(5) Uani 1 1 d . . . . .
O35 O 0.2636(9) 0.6395(12) 0.5254(4) 0.112(8) Uani 1 1 d . . . . .
O36 O 0.3249(8) 0.7051(10) 0.5260(3) 0.088(6) Uani 1 1 d . . . . .
O37 O 0.4444(5) 0.9711(7) 0.5124(3) 0.049(4) Uani 1 1 d . . . . .
O38 O 0.3848(5) 0.9003(7) 0.5154(2) 0.047(4) Uani 1 1 d . . . . .
O39 O 0.4890(4) 0.5749(7) 0.4350(2) 0.038(3) Uani 1 1 d . . . . .
O40 O 0.5130(6) 0.5702(8) 0.3956(3) 0.068(5) Uani 1 1 d . . . . .
O41 O 0.3867(6) 0.6139(11) 0.3139(3) 0.078(6) Uani 1 1 d . . . . .
H41 H 0.369519 0.595453 0.300955 0.117 Uiso 1 1 calc GR . . . .
O42 O 0.3189(8) 0.6697(12) 0.3178(4) 0.119(8) Uani 1 1 d . U . . .
O43 O 0.5152(4) 0.8738(6) 0.4048(2) 0.036(3) Uani 1 1 d . . . . .
O44 O 0.5493(5) 0.9228(7) 0.4419(3) 0.049(4) Uani 1 1 d . U . . .
O45 O 0.0562(6) 0.5580(10) 0.4306(3) 0.078(5) Uani 1 1 d . . . . .
O46 O 0.1440(6) 0.4630(7) 0.4711(3) 0.057(4) Uani 1 1 d . . . . .
C2 C 0.2574(6) 0.8861(9) 0.3608(3) 0.028(4) Uani 1 1 d . U . . .
C3 C 0.4244(6) 0.6235(9) 0.3691(3) 0.031(4) Uani 1 1 d . U . . .
H3 H 0.443036 0.599630 0.358633 0.038 Uiso 1 1 calc R . . . .
C6 C 0.3586(11) 0.6439(12) 0.3273(4) 0.072(9) Uani 1 1 d . . . . .
C4 C 0.3742(5) 0.7073(8) 0.3986(3) 0.022(4) Uani 1 1 d . U . . .
C7 C 0.4837(6) 0.5875(9) 0.4105(4) 0.034(4) Uani 1 1 d . U . . .
C8 C 0.3571(7) 0.6979(9) 0.3714(3) 0.038(5) Uani 1 1 d . . . . .
H8 H 0.328765 0.720399 0.362834 0.045 Uiso 1 1 calc R . . . .
C9 C 0.4157(6) 0.6698(9) 0.4120(3) 0.031(4) Uani 1 1 d . . . . .
H9 H 0.426518 0.673786 0.430532 0.037 Uiso 1 1 calc R . . . .
C10 C 0.4404(7) 0.6263(8) 0.3966(3) 0.030(4) Uani 1 1 d . . . . .
C11 C 0.2113(5) 0.8703(8) 0.3963(3) 0.021(4) Uani 1 1 d . . . . .
C12 C 0.5134(7) 0.8934(10) 0.4280(4) 0.042(5) Uani 1 1 d . U . . .
C13 C 0.0821(8) 1.0366(13) 0.3336(4) 0.062(7) Uani 1 1 d . . . . .
C14 C 0.4694(6) 0.8757(10) 0.4414(4) 0.036(4) Uani 1 1 d . . . . .
C15 C 0.0917(6) 1.1180(10) 0.2575(3) 0.035(5) Uani 1 1 d . . . . .
H15 H 0.095692 1.141285 0.242107 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4331(6) 0.8281(8) 0.4292(3) 0.027(4) Uani 1 1 d . . . . .
H16 H 0.438143 0.803908 0.414296 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3815(6) 0.6554(8) 0.3567(3) 0.028(4) Uani 1 1 d . . . . .
C17 C 0.3911(6) 0.8191(8) 0.4400(3) 0.025(4) Uani 1 1 d . U . . .
C18 C 0.3860(6) 0.8450(9) 0.4641(3) 0.032(4) Uani 1 1 d . . . . .
H18 H 0.360031 0.832785 0.472769 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4236(7) 0.8934(8) 0.4755(3) 0.032(4) Uani 1 1 d . . . . .
C20 C 0.4632(7) 0.9041(9) 0.4650(3) 0.032(4) Uani 1 1 d . U . . .
H20 H 0.488060 0.931991 0.473876 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4157(7) 0.9220(8) 0.5026(3) 0.031(4) Uani 1 1 d . . . . .
C22 C 0.2943(7) 0.8425(9) 0.3743(4) 0.039(5) Uani 1 1 d . U . . .
H22 H 0.321544 0.831870 0.366341 0.047 Uiso 1 1 calc R . . . .
C23 C 0.2910(5) 0.8146(7) 0.3996(3) 0.012(3) Uani 1 1 d . U . . .
C24 C 0.2498(6) 0.8305(9) 0.4093(3) 0.030(4) Uani 1 1 d . . . . .
H24 H 0.246831 0.813584 0.426081 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2157(7) 0.8974(9) 0.3708(3) 0.031(4) Uani 1 1 d . . . . .
H25 H 0.189931 0.922701 0.361137 0.038 Uiso 1 1 calc R . . . .
C26 C 0.2613(7) 0.9094(12) 0.3328(4) 0.051(6) Uani 1 1 d . . . . .
C27 C 0.1697(7) 0.8943(10) 0.4091(4) 0.041(5) Uani 1 1 d . U . . .
C28 C 0.1948(8) 0.5959(10) 0.4269(4) 0.040(5) Uani 1 1 d . . . . .
C29 C 0.2348(7) 0.6369(10) 0.4416(4) 0.044(5) Uani 1 1 d . . . . .
C30 C 0.2676(6) 0.6693(10) 0.4276(4) 0.037(5) Uani 1 1 d . . . . .
H30 H 0.264646 0.662139 0.409143 0.045 Uiso 1 1 calc R . . . .
C31 C 0.3064(6) 0.7138(9) 0.4411(3) 0.029(4) Uani 1 1 d . . . . .
C32 C 0.3143(6) 0.7113(8) 0.4694(3) 0.028(4) Uani 1 1 d . . . . .
H32 H 0.341755 0.733157 0.479287 0.034 Uiso 1 1 calc R . . . .
C33 C 0.2820(8) 0.6770(9) 0.4833(4) 0.045(5) Uani 1 1 d . . . . .
C34 C 0.2410(8) 0.6421(9) 0.4688(4) 0.040(5) Uani 1 1 d . . . . .
H34 H 0.218076 0.622421 0.477964 0.048 Uiso 1 1 calc R . . . .
C35 C 0.2872(13) 0.6730(15) 0.5135(5) 0.081(9) Uani 1 1 d . . . . .
C36 C 0.1722(7) 1.0600(13) 0.2559(4) 0.056(7) Uani 1 1 d . . . . .
C37 C 0.1290(6) 1.0704(10) 0.2694(4) 0.038(5) Uani 1 1 d . . . . .
C38 C 0.1256(6) 1.0402(8) 0.2953(3) 0.023(4) Uani 1 1 d . U . . .
H38 H 0.151647 1.014581 0.304526 0.028 Uiso 1 1 calc R . . . .
C39 C 0.0821(7) 1.0508(11) 0.3060(4) 0.049(5) Uani 1 1 d . U . . .
C40 C 0.0472(6) 1.0993(8) 0.2934(3) 0.024(4) Uani 1 1 d . . . . .
H40 H 0.021041 1.111815 0.301951 0.029 Uiso 1 1 calc R . . . .
C41 C 0.0509(5) 1.1282(7) 0.2690(3) 0.014(3) Uani 1 1 d . U . . .
C42 C -0.0101(6) 1.2420(9) 0.3014(3) 0.033(4) Uani 1 1 d . U . . .
H42 H 0.018592 1.218982 0.309113 0.040 Uiso 1 1 calc R . . . .
C43 C -0.0286(6) 1.2379(9) 0.2735(3) 0.029(4) Uani 1 1 d . . . . .
C44 C -0.0710(6) 1.2760(9) 0.2619(3) 0.027(4) Uani 1 1 d . U . . .
H44 H -0.082589 1.275270 0.243388 0.032 Uiso 1 1 calc R . . . .
C45 C -0.0950(6) 1.3138(10) 0.2782(4) 0.034(4) Uani 1 1 d . U . . .
C46 C -0.0768(7) 1.3171(9) 0.3074(3) 0.033(4) Uani 1 1 d . . . . .
H46 H -0.092657 1.342510 0.318651 0.040 Uiso 1 1 calc R . . . .
C47 C -0.0353(6) 1.2807(10) 0.3170(3) 0.036(5) Uani 1 1 d . . . . .
C48 C -0.0114(7) 1.2895(11) 0.3470(4) 0.039(5) Uani 1 1 d . . . . .
C49 C -0.1349(8) 1.3559(11) 0.2672(5) 0.051(6) Uani 1 1 d . . . . .
O25A O -0.1009(15) 1.585(2) 0.1368(8) 0.060(10) Uani 0.41(2) 1 d . U . A 2
O24A O -0.0889(19) 1.420(3) 0.1317(10) 0.085(15) Uani 0.41(2) 1 d . U . A 2
O23A O -0.1279(13) 1.486(2) 0.1720(7) 0.038(10) Uani 0.41(2) 1 d . U . A 2
O1A O -0.1057(18) 1.376(2) 0.1979(10) 0.040(9) Uani 0.41(2) 1 d . U . A 2
O20A O -0.2080(15) 1.403(2) 0.1852(7) 0.039(8) Uani 0.41(2) 1 d . U . A 2
O22A O -0.2164(15) 1.5521(18) 0.1925(6) 0.046(8) Uani 0.41(2) 1 d . U . A 2
O26A O -0.192(2) 1.576(3) 0.1505(12) 0.063(13) Uani 0.41(2) 1 d . U . A 2
O27A O -0.198(2) 1.451(3) 0.1217(11) 0.060(16) Uani 0.41(2) 1 d . U . A 2
O28A O -0.1214(13) 1.4804(19) 0.0888(7) 0.025(9) Uani 0.41(2) 1 d . U . A 2
O29A O 0.1898(16) 0.585(2) 0.4049(11) 0.040(13) Uani 0.41(2) 1 d . U . A 2
O30A O 0.1490(11) 0.5930(15) 0.4340(6) 0.020(7) Uani 0.41(2) 1 d . U . A 2
U3'A U -0.2290(6) 1.460(2) 0.2802(4) 0.046(3) Uani 0.39(7) 1 d . . . 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
U2' O14 2.49(2) . ?
U2' O19 2.302(15) . ?
U2' O21 1.70(2) . ?
U2' O23A 2.35(4) . ?
U2' O1A 2.27(5) . ?
U2' O20A 1.86(4) . ?
U2' O22A 2.62(4) . ?
U1 O23 2.29(3) . ?
U1 O24 2.29(3) . ?
U1 O25 1.83(3) . ?
U1 O26 2.41(4) . ?
U1 O27 1.79(4) . ?
U1 O28 2.32(2) . ?
U1 O29 2.37(3) 2_565 ?
U1' O25A 2.07(4) . ?
U1' O24A 2.34(5) . ?
U1' O23A 2.30(4) . ?
U1' O26A 2.34(6) . ?
U1' O27A 1.73(7) . ?
U1' O28A 2.20(4) . ?
U1' O29A 2.39(5) 2_565 ?
U2 O1 2.32(3) . ?
U2 O14 2.265(16) . ?
U2 O19 2.368(13) . ?
U2 O20 1.72(2) . ?
U2 O21 1.871(17) . ?
U2 O22 2.12(3) . ?
U2 O23 2.25(3) . ?
U3' O13 2.310(16) . ?
U3' O16 2.324(16) 3_455 ?
U3' O17 1.638(19) . ?
U3' O18 1.77(2) . ?
U3' O19 2.319(15) . ?
U3' O33 2.410(16) 3_455 ?
U3' O34 2.357(17) 3_455 ?
U3' C26 2.73(2) 3_455 ?
U4 O6 2.302(12) 3_455 ?
U4 O7 1.745(15) . ?
U4 O8 1.757(18) . ?
U4 O9 2.476(13) . ?
U4 O10 2.430(13) . ?
U4 O31 2.241(15) . ?
U4 O40 2.310(13) 3_455 ?
U4 C13 2.826(19) . ?
U5 U5 3.9610(14) 5_666 ?
U5 O2 1.712(17) . ?
U5 O3 1.892(17) . ?
U5 O4 2.302(10) . ?
U5 O4 2.370(11) 5_666 ?
U5 O5 2.246(12) . ?
U5 O6 2.294(11) . ?
U5 O39 2.444(12) . ?
U6 O28 2.33(2) 2_545 ?
U6 O30 2.30(3) . ?
U6 O37 2.426(11) 7_566 ?
U6 O38 2.441(11) 7_566 ?
U6 O44 2.286(12) 3_445 ?
U6 O45 1.673(19) . ?
U6 O46 1.762(14) . ?
U6 C21 2.805(15) 7_566 ?
U6 O28A 2.26(3) 2_545 ?
U6 O30A 2.34(3) . ?
Si0A C41 1.898(14) . ?
Si0A C41 1.898(14) 2 ?
Si0A C43 1.886(18) . ?
Si0A C43 1.886(18) 2 ?
Si1 C4 1.898(16) . ?
Si1 C17 1.912(16) . ?
Si1 C23 1.896(14) . ?
Si1 C31 1.813(17) . ?
O9 C13 1.30(2) . ?
O10 C13 1.29(2) . ?
O11 C48 1.20(2) . ?
O12 C48 1.31(2) . ?
O13 C49 1.27(2) . ?
O13 U3'A 2.44(3) . ?
O14 C49 1.32(3) . ?
O15 C36 1.21(2) . ?
O16 C36 1.30(2) . ?
O16 U3'A 2.12(3) 3_545 ?
O17 U3'A 1.81(3) . ?
O18 U3'A 1.60(3) . ?
O19 U3'A 2.18(2) . ?
O29 C28 1.33(3) . ?
O30 C28 1.26(3) . ?
O31 C27 1.15(2) . ?
O32 C27 1.29(2) . ?
O33 C26 1.17(2) . ?
O33 U3'A 2.50(2) 3_545 ?
O34 C26 1.31(2) . ?
O34 U3'A 2.59(4) 3_545 ?
O35 C35 1.17(3) . ?
O36 C35 1.28(3) . ?
O37 C21 1.30(2) . ?
O38 C21 1.23(2) . ?
O39 C7 1.24(2) . ?
O40 C7 1.24(2) . ?
O41 H41 0.8200 . ?
O41 C6 1.26(2) . ?
O42 C6 1.22(3) . ?
O43 C12 1.25(2) . ?
O44 C12 1.25(2) . ?
C2 C22 1.41(2) . ?
C2 C25 1.34(2) . ?
C2 C26 1.51(2) . ?
C3 H3 0.9300 . ?
C3 C10 1.38(2) . ?
C3 C5 1.38(2) . ?
C6 C5 1.51(3) . ?
C4 C8 1.38(2) . ?
C4 C9 1.42(2) . ?
C7 C10 1.48(2) . ?
C8 H8 0.9300 . ?
C8 C5 1.38(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.42(2) . ?
C11 C24 1.39(2) . ?
C11 C25 1.42(2) . ?
C11 C27 1.48(2) . ?
C12 C14 1.52(2) . ?
C13 C39 1.42(3) . ?
C14 C16 1.43(2) . ?
C14 C20 1.36(2) . ?
C15 H15 0.9300 . ?
C15 C37 1.45(2) . ?
C15 C41 1.36(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.36(2) . ?
C17 C18 1.35(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.46(2) . ?
C19 C20 1.30(2) . ?
C19 C21 1.53(2) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.41(2) . ?
C23 C24 1.34(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 U3'A 2.90(3) 3_545 ?
C28 C29 1.46(3) . ?
C28 O29A 1.12(5) . ?
C28 O30A 1.36(3) . ?
C29 C30 1.40(2) . ?
C29 C34 1.35(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.46(2) . ?
C31 C32 1.41(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.40(3) . ?
C33 C34 1.41(3) . ?
C33 C35 1.50(3) . ?
C34 H34 0.9300 . ?
C36 C37 1.48(2) . ?
C37 C38 1.46(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.40(2) . ?
C39 C40 1.43(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.38(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.40(2) . ?
C42 C47 1.38(2) . ?
C43 C44 1.42(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.37(2) . ?
C45 C46 1.46(2) . ?
C45 C49 1.41(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.36(2) . ?
C47 C48 1.54(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 U2' O22A 142.6(9) . . ?
O19 U2' O14 74.2(6) . . ?
O19 U2' O23A 145.8(12) . . ?
O19 U2' O22A 70.2(8) . . ?
O21 U2' O14 82.6(8) . . ?
O21 U2' O19 95.0(9) . . ?
O21 U2' O23A 89.2(12) . . ?
O21 U2' O1A 78.5(14) . . ?
O21 U2' O20A 162.6(17) . . ?
O21 U2' O22A 111.2(14) . . ?
O23A U2' O14 139.9(11) . . ?
O23A U2' O22A 76.6(12) . . ?
O1A U2' O14 71.1(12) . . ?
O1A U2' O19 145.2(13) . . ?
O1A U2' O23A 68.8(15) . . ?
O1A U2' O22A 144.1(14) . . ?
O20A U2' O14 89.2(14) . . ?
O20A U2' O19 97.5(12) . . ?
O20A U2' O23A 87.2(14) . . ?
O20A U2' O1A 84.3(18) . . ?
O20A U2' O22A 84.5(16) . . ?
O23 U1 O24 73.9(9) . . ?
O23 U1 O26 70.9(13) . . ?
O23 U1 O28 144.5(9) . . ?
O23 U1 O29 139.2(11) . 2_565 ?
O24 U1 O26 142.8(13) . . ?
O24 U1 O28 70.8(8) . . ?
O24 U1 O29 146.0(10) . 2_565 ?
O25 U1 O23 88.9(11) . . ?
O25 U1 O24 91.0(10) . . ?
O25 U1 O26 99.9(13) . . ?
O25 U1 O28 88.3(10) . . ?
O25 U1 O29 96.2(11) . 2_565 ?
O27 U1 O23 94.4(16) . . ?
O27 U1 O24 80.7(16) . . ?
O27 U1 O25 169.9(17) . . ?
O27 U1 O26 90.3(17) . . ?
O27 U1 O28 83.5(15) . . ?
O27 U1 O29 87.6(16) . 2_565 ?
O28 U1 O26 144.3(13) . . ?
O28 U1 O29 76.2(9) . 2_565 ?
O29 U1 O26 68.4(13) 2_565 . ?
O25A U1' O24A 99.4(18) . . ?
O25A U1' O23A 81.4(15) . . ?
O25A U1' O26A 74.7(17) . . ?
O25A U1' O28A 96.4(15) . . ?
O24A U1' O26A 143(2) . . ?
O23A U1' O24A 74.1(16) . . ?
O23A U1' O26A 68.4(18) . . ?
O27A U1' O25A 165(2) . . ?
O27A U1' O24A 93(2) . . ?
O27A U1' O23A 94(2) . . ?
O27A U1' O26A 90(2) . . ?
O27A U1' O28A 97(2) . . ?
O28A U1' O24A 66.6(15) . . ?
O28A U1' O23A 139.8(14) . . ?
O28A U1' O26A 149.9(18) . . ?
O1 U2 O19 147.5(8) . . ?
O14 U2 O1 70.3(8) . . ?
O14 U2 O19 77.2(5) . . ?
O20 U2 O1 91.6(10) . . ?
O20 U2 O14 86.5(9) . . ?
O20 U2 O19 85.7(9) . . ?
O20 U2 O21 171.1(10) . . ?
O20 U2 O22 97.5(10) . . ?
O20 U2 O23 94.9(11) . . ?
O21 U2 O1 89.8(10) . . ?
O21 U2 O14 85.6(7) . . ?
O21 U2 O19 88.4(7) . . ?
O21 U2 O22 87.0(9) . . ?
O21 U2 O23 93.8(10) . . ?
O22 U2 O1 140.3(10) . . ?
O22 U2 O14 148.4(7) . . ?
O22 U2 O19 72.0(7) . . ?
O22 U2 O23 71.0(10) . . ?
O23 U2 O1 69.8(10) . . ?
O23 U2 O14 140.1(8) . . ?
O23 U2 O19 142.7(8) . . ?
O13 U3' O16 154.7(7) . 3_455 ?
O13 U3' O19 76.7(6) . . ?
O13 U3' O33 123.1(6) . 3_455 ?
O13 U3' O34 69.7(5) . 3_455 ?
O13 U3' C26 97.9(6) . 3_455 ?
O16 U3' O33 79.9(5) 3_455 3_455 ?
O16 U3' O34 133.8(6) 3_455 3_455 ?
O16 U3' C26 105.2(7) 3_455 3_455 ?
O17 U3' O13 102.0(8) . . ?
O17 U3' O16 87.6(8) . 3_455 ?
O17 U3' O18 172.3(10) . . ?
O17 U3' O19 90.4(8) . . ?
O17 U3' O33 89.4(9) . 3_455 ?
O17 U3' O34 93.3(8) . 3_455 ?
O17 U3' C26 91.9(9) . 3_455 ?
O18 U3' O13 84.5(7) . . ?
O18 U3' O16 84.9(8) . 3_455 ?
O18 U3' O19 87.0(8) . . ?
O18 U3' O33 90.6(8) . 3_455 ?
O18 U3' O34 92.9(7) . 3_455 ?
O18 U3' C26 91.3(8) . 3_455 ?
O19 U3' O16 79.9(6) . 3_455 ?
O19 U3' O33 159.8(6) . 3_455 ?
O19 U3' O34 146.2(6) . 3_455 ?
O19 U3' C26 174.5(7) . 3_455 ?
O33 U3' C26 25.4(5) 3_455 3_455 ?
O34 U3' O33 54.0(5) 3_455 3_455 ?
O34 U3' C26 28.6(5) 3_455 3_455 ?
O6 U4 O9 156.5(4) 3_455 . ?
O6 U4 O10 149.3(4) 3_455 . ?
O6 U4 O40 75.0(4) 3_455 3_455 ?
O6 U4 C13 174.7(6) 3_455 . ?
O7 U4 O6 90.2(6) . 3_455 ?
O7 U4 O8 178.8(7) . . ?
O7 U4 O9 90.8(6) . . ?
O7 U4 O10 92.0(6) . . ?
O7 U4 O31 87.2(6) . . ?
O7 U4 O40 90.5(7) . 3_455 ?
O7 U4 C13 93.6(7) . . ?
O8 U4 O6 89.4(7) . 3_455 ?
O8 U4 O9 89.2(7) . . ?
O8 U4 O10 89.0(7) . . ?
O8 U4 O31 91.6(7) . . ?
O8 U4 O40 90.5(7) . 3_455 ?
O8 U4 C13 86.9(8) . . ?
O9 U4 C13 27.3(5) . . ?
O10 U4 O9 54.1(4) . . ?
O10 U4 C13 27.0(5) . . ?
O31 U4 O6 81.1(5) . 3_455 ?
O31 U4 O9 75.5(5) . . ?
O31 U4 O10 129.7(5) . . ?
O31 U4 O40 155.9(5) . 3_455 ?
O31 U4 C13 102.8(6) . . ?
O40 U4 O9 128.5(4) 3_455 . ?
O40 U4 O10 74.4(4) 3_455 . ?
O40 U4 C13 101.3(5) 3_455 . ?
O2 U5 U5 90.6(5) . 5_666 ?
O2 U5 O3 177.0(8) . . ?
O2 U5 O4 91.6(6) . . ?
O2 U5 O4 89.4(6) . 5_666 ?
O2 U5 O5 87.9(7) . . ?
O2 U5 O6 91.7(6) . . ?
O2 U5 O39 93.4(6) . . ?
O3 U5 U5 88.9(5) . 5_666 ?
O3 U5 O4 89.6(6) . . ?
O3 U5 O4 88.6(7) . 5_666 ?
O3 U5 O5 89.3(7) . . ?
O3 U5 O6 88.7(6) . . ?
O3 U5 O39 89.7(7) . . ?
O4 U5 U5 31.5(3) 5_666 5_666 ?
O4 U5 U5 32.5(3) . 5_666 ?
O4 U5 O4 64.0(4) . 5_666 ?
O4 U5 O39 74.7(4) . . ?
O4 U5 O39 138.7(4) 5_666 . ?
O5 U5 U5 103.2(3) . 5_666 ?
O5 U5 O4 135.8(4) . . ?
O5 U5 O4 71.8(4) . 5_666 ?
O5 U5 O6 73.3(4) . . ?
O5 U5 O39 149.5(4) . . ?
O6 U5 U5 175.8(4) . 5_666 ?
O6 U5 O4 144.9(4) . 5_666 ?
O6 U5 O4 150.9(4) . . ?
O6 U5 O39 76.2(4) . . ?
O39 U5 U5 107.2(2) . 5_666 ?
O28 U6 O37 160.4(6) 2_545 7_566 ?
O28 U6 O38 142.9(6) 2_545 7_566 ?
O28 U6 C21 165.2(7) 2_545 7_566 ?
O30 U6 O28 71.7(9) . 2_545 ?
O30 U6 O37 125.5(8) . 7_566 ?
O30 U6 O38 72.1(7) . 7_566 ?
O30 U6 C21 97.8(8) . 7_566 ?
O37 U6 O38 53.5(4) 7_566 7_566 ?
O37 U6 C21 27.7(4) 7_566 7_566 ?
O38 U6 C21 25.9(4) 7_566 7_566 ?
O44 U6 O28 78.9(6) 3_445 2_545 ?
O44 U6 O30 150.6(8) 3_445 . ?
O44 U6 O37 83.4(4) 3_445 7_566 ?
O44 U6 O38 136.8(4) 3_445 7_566 ?
O44 U6 C21 110.9(5) 3_445 7_566 ?
O44 U6 O30A 148.2(8) 3_445 . ?
O45 U6 O28 98.4(8) . 2_545 ?
O45 U6 O30 95.4(10) . . ?
O45 U6 O37 89.6(6) . 7_566 ?
O45 U6 O38 92.4(7) . 7_566 ?
O45 U6 O44 89.3(7) . 3_445 ?
O45 U6 O46 177.3(8) . . ?
O45 U6 C21 92.8(7) . 7_566 ?
O45 U6 O28A 84.6(11) . 2_545 ?
O45 U6 O30A 78.5(10) . . ?
O46 U6 O28 81.2(7) . 2_545 ?
O46 U6 O30 87.0(10) . . ?
O46 U6 O37 89.9(6) . 7_566 ?
O46 U6 O38 89.5(6) . 7_566 ?
O46 U6 O44 87.9(6) . 3_445 ?
O46 U6 C21 88.0(6) . 7_566 ?
O46 U6 O28A 95.1(11) . 2_545 ?
O46 U6 O30A 103.9(10) . . ?
O28A U6 O30A 68.9(12) 2_545 . ?
C41 Si0A C41 107.4(9) 2 . ?
C43 Si0A C41 112.0(6) . . ?
C43 Si0A C41 112.0(6) 2 2 ?
C43 Si0A C41 108.6(7) 2 . ?
C43 Si0A C41 108.6(7) . 2 ?
C43 Si0A C43 108.3(11) 2 . ?
C4 Si1 C17 106.9(7) . . ?
C23 Si1 C4 112.0(6) . . ?
C23 Si1 C17 108.2(7) . . ?
C31 Si1 C4 111.6(8) . . ?
C31 Si1 C17 115.4(8) . . ?
C31 Si1 C23 102.8(7) . . ?
U5 O4 U5 116.0(4) . 5_666 ?
U5 O6 U4 150.8(6) . 3_545 ?
C13 O9 U4 91.6(11) . . ?
C13 O10 U4 93.9(12) . . ?
C49 O13 U3' 134.5(14) . . ?
C49 O13 U3'A 135.9(15) . . ?
C49 O14 U2' 126.3(14) . . ?
C49 O14 U2 132.0(15) . . ?
C36 O16 U3' 169.1(14) . 3_545 ?
C36 O16 U3'A 167.7(14) . 3_545 ?
U3' O19 U2 137.9(7) . . ?
U3'A O19 U2' 148.1(11) . . ?
U2 O23 U1 154.1(14) . . ?
U1 O28 U6 138.0(10) . 2_565 ?
C28 O29 U1 136(2) . 2_545 ?
C28 O30 U6 151(2) . . ?
C27 O31 U4 165.2(15) . . ?
U3' O33 U3'A 6.4(9) 3_545 3_545 ?
C26 O33 U3' 92.8(12) . 3_545 ?
C26 O33 U3'A 97.8(14) . 3_545 ?
U3' O34 U3'A 4.1(7) 3_545 3_545 ?
C26 O34 U3' 91.8(11) . 3_545 ?
C26 O34 U3'A 90.1(12) . 3_545 ?
C21 O37 U6 92.5(9) . 7_566 ?
C21 O38 U6 93.8(10) . 7_566 ?
C7 O39 U5 140.3(11) . . ?
C7 O40 U4 149.8(12) . 3_545 ?
C6 O41 H41 109.5 . . ?
C12 O44 U6 150.8(15) . 3 ?
C22 C2 C26 118.8(16) . . ?
C25 C2 C22 120.0(15) . . ?
C25 C2 C26 120.3(15) . . ?
C10 C3 H3 119.3 . . ?
C10 C3 C5 121.4(15) . . ?
C5 C3 H3 119.3 . . ?
O41 C6 C5 115(2) . . ?
O42 C6 O41 125(2) . . ?
O42 C6 C5 119.6(19) . . ?
C8 C4 Si1 123.4(12) . . ?
C8 C4 C9 119.3(15) . . ?
C9 C4 Si1 117.0(11) . . ?
O39 C7 C10 121.0(15) . . ?
O40 C7 O39 125.0(16) . . ?
O40 C7 C10 114.0(16) . . ?
C4 C8 H8 119.6 . . ?
C4 C8 C5 120.9(17) . . ?
C5 C8 H8 119.6 . . ?
C4 C9 H9 120.4 . . ?
C10 C9 C4 119.1(15) . . ?
C10 C9 H9 120.4 . . ?
C3 C10 C7 121.9(16) . . ?
C3 C10 C9 118.8(15) . . ?
C9 C10 C7 119.2(15) . . ?
C24 C11 C25 118.1(14) . . ?
C24 C11 C27 123.8(15) . . ?
C25 C11 C27 117.5(14) . . ?
O43 C12 C14 120.8(17) . . ?
O44 C12 O43 121.3(16) . . ?
O44 C12 C14 117.6(16) . . ?
O9 C13 U4 61.1(10) . . ?
O9 C13 C39 119.3(18) . . ?
O10 C13 U4 59.1(10) . . ?
O10 C13 O9 119.8(18) . . ?
O10 C13 C39 120.1(19) . . ?
C39 C13 U4 178.2(19) . . ?
C16 C14 C12 120.2(16) . . ?
C20 C14 C12 121.4(17) . . ?
C20 C14 C16 118.3(16) . . ?
C37 C15 H15 120.4 . . ?
C41 C15 H15 120.4 . . ?
C41 C15 C37 119.2(16) . . ?
C14 C16 H16 120.7 . . ?
C17 C16 C14 118.6(15) . . ?
C17 C16 H16 120.7 . . ?
C3 C5 C6 122.1(16) . . ?
C3 C5 C8 119.8(15) . . ?
C8 C5 C6 118.1(16) . . ?
C16 C17 Si1 116.1(12) . . ?
C18 C17 Si1 121.2(13) . . ?
C18 C17 C16 122.5(16) . . ?
C17 C18 H18 122.0 . . ?
C17 C18 C19 115.9(15) . . ?
C19 C18 H18 122.0 . . ?
C18 C19 C21 113.9(14) . . ?
C20 C19 C18 121.5(16) . . ?
C20 C19 C21 124.1(17) . . ?
C14 C20 H20 119.0 . . ?
C19 C20 C14 122.0(17) . . ?
C19 C20 H20 119.0 . . ?
O37 C21 U6 59.8(8) . 7_566 ?
O37 C21 C19 116.9(15) . . ?
O38 C21 U6 60.3(8) . 7_566 ?
O38 C21 O37 119.8(14) . . ?
O38 C21 C19 123.3(15) . . ?
C19 C21 U6 174.2(13) . 7_566 ?
C2 C22 H22 119.0 . . ?
C23 C22 C2 121.9(16) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 Si1 124.7(11) . . ?
C24 C23 Si1 119.8(11) . . ?
C24 C23 C22 115.4(14) . . ?
C11 C24 H24 117.4 . . ?
C23 C24 C11 125.1(15) . . ?
C23 C24 H24 117.4 . . ?
C2 C25 C11 119.2(15) . . ?
C2 C25 H25 120.4 . . ?
C11 C25 H25 120.4 . . ?
U3' C26 U3'A 4.8(7) 3_545 3_545 ?
O33 C26 U3' 61.8(10) . 3_545 ?
O33 C26 O34 121.5(17) . . ?
O33 C26 C2 121.0(18) . . ?
O33 C26 U3'A 58.6(11) . 3_545 ?
O34 C26 U3' 59.6(9) . 3_545 ?
O34 C26 C2 117.5(17) . . ?
O34 C26 U3'A 63.1(11) . 3_545 ?
C2 C26 U3' 177.0(15) . 3_545 ?
C2 C26 U3'A 177.2(18) . 3_545 ?
O31 C27 O32 119.8(18) . . ?
O31 C27 C11 121.2(18) . . ?
O32 C27 C11 114.7(16) . . ?
O29 C28 C29 121.5(19) . . ?
O30 C28 O29 123(2) . . ?
O30 C28 C29 111(2) . . ?
O29A C28 C29 124(3) . . ?
O29A C28 O30A 108(3) . . ?
O30A C28 C29 122(2) . . ?
C30 C29 C28 119.7(18) . . ?
C34 C29 C28 120.1(17) . . ?
C34 C29 C30 120.2(19) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.9(17) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 Si1 118.6(12) . . ?
C32 C31 Si1 126.9(13) . . ?
C32 C31 C30 114.4(15) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.2(15) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 119.9(17) . . ?
C32 C33 C35 125(2) . . ?
C34 C33 C35 115(2) . . ?
C29 C34 C33 120.3(19) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O35 C35 O36 121(2) . . ?
O35 C35 C33 126(3) . . ?
O36 C35 C33 113(3) . . ?
O15 C36 O16 120.2(17) . . ?
O15 C36 C37 122.9(18) . . ?
O16 C36 C37 116.8(18) . . ?
C15 C37 C36 117.4(17) . . ?
C15 C37 C38 119.8(15) . . ?
C38 C37 C36 122.5(16) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.4(15) . . ?
C39 C38 H38 120.8 . . ?
C13 C39 C40 117.1(17) . . ?
C38 C39 C13 119.7(18) . . ?
C38 C39 C40 118.1(16) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.4(14) . . ?
C41 C40 H40 118.8 . . ?
C15 C41 Si0A 116.7(12) . . ?
C15 C41 C40 121.0(14) . . ?
C40 C41 Si0A 122.4(11) . . ?
C43 C42 H42 120.6 . . ?
C47 C42 H42 120.6 . . ?
C47 C42 C43 118.8(16) . . ?
C42 C43 Si0A 123.3(13) . . ?
C42 C43 C44 119.4(16) . . ?
C44 C43 Si0A 117.3(11) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(15) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 121.1(16) . . ?
C44 C45 C49 121.1(17) . . ?
C49 C45 C46 117.5(17) . . ?
C45 C46 H46 122.0 . . ?
C47 C46 C45 116.1(16) . . ?
C47 C46 H46 122.0 . . ?
C42 C47 C48 117.6(16) . . ?
C46 C47 C42 124.7(16) . . ?
C46 C47 C48 117.3(15) . . ?
O11 C48 O12 123.9(17) . . ?
O11 C48 C47 122.2(17) . . ?
O12 C48 C47 113.8(15) . . ?
O13 C49 O14 118.5(18) . . ?
O13 C49 C45 120(2) . . ?
O14 C49 C45 120.9(18) . . ?
U1' O23A U2' 143.2(17) . . ?
C28 O29A U1' 138(3) . 2_545 ?
C28 O30A U6 137(2) . . ?
O13 U3'A O33 114.1(14) . 3_455 ?
O13 U3'A O34 63.9(9) . 3_455 ?
O13 U3'A C26 90.6(12) . 3_455 ?
O16 U3'A O13 164.1(14) 3_455 . ?
O16 U3'A O19 87.7(13) 3_455 . ?
O16 U3'A O33 81.8(7) 3_455 3_455 ?
O16 U3'A O34 132.0(9) 3_455 3_455 ?
O16 U3'A C26 105.4(8) 3_455 3_455 ?
O17 U3'A O13 92.3(16) . . ?
O17 U3'A O16 89.9(9) . 3_455 ?
O17 U3'A O19 90.6(9) . . ?
O17 U3'A O33 82.9(13) . 3_455 ?
O17 U3'A O34 82.1(17) . 3_455 ?
O17 U3'A C26 83.2(15) . 3_455 ?
O18 U3'A O13 83.7(10) . . ?
O18 U3'A O16 96(2) . 3_455 ?
O18 U3'A O17 171(2) . . ?
O18 U3'A O19 96.2(17) . . ?
O18 U3'A O33 91.5(10) . 3_455 ?
O18 U3'A O34 89.0(12) . 3_455 ?
O18 U3'A C26 88.9(11) . 3_455 ?
O19 U3'A O13 76.5(7) . . ?
O19 U3'A O33 167.6(10) . 3_455 ?
O19 U3'A O34 139.3(14) . 3_455 ?
O19 U3'A C26 165.4(18) . 3_455 ?
O33 U3'A O34 50.3(7) 3_455 3_455 ?
O33 U3'A C26 23.6(5) 3_455 3_455 ?
O34 U3'A C26 26.8(6) 3_455 3_455 ?

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
U2' O14 C49 O13 52(2) . . . . ?
U2' O14 C49 C45 -123.3(18) . . . . ?
U1 O29 C28 O30 20(5) 2_545 . . . ?
U1 O29 C28 C29 173(2) 2_545 . . . ?
U2 O14 C49 O13 53(3) . . . . ?
U2 O14 C49 C45 -122.7(18) . . . . ?
U3' O13 C49 O14 35(3) . . . . ?
U3' O13 C49 C45 -149.3(16) . . . . ?
U3' O16 C36 O15 -38(10) 3_545 . . . ?
U3' O16 C36 C37 139(7) 3_545 . . . ?
U3' O33 C26 O34 -2(2) 3_545 . . . ?
U3' O33 C26 C2 -179.1(19) 3_545 . . . ?
U3' O34 C26 O33 2(3) 3_545 . . . ?
U3' O34 C26 C2 179.3(17) 3_545 . . . ?
U4 O9 C13 O10 -8(2) . . . . ?
U4 O9 C13 C39 -178(2) . . . . ?
U4 O10 C13 O9 8(3) . . . . ?
U4 O10 C13 C39 178(2) . . . . ?
U4 O31 C27 O32 29(8) . . . . ?
U4 O31 C27 C11 -175(5) . . . . ?
U4 O40 C7 O39 14(5) 3_545 . . . ?
U4 O40 C7 C10 -167(2) 3_545 . . . ?
U5 O39 C7 O40 -18(3) . . . . ?
U5 O39 C7 C10 162.3(13) . . . . ?
U6 O30 C28 O29 -21(7) . . . . ?
U6 O30 C28 C29 -177(4) . . . . ?
U6 O37 C21 O38 -6.5(19) 7_566 . . . ?
U6 O37 C21 C19 174.6(14) 7_566 . . . ?
U6 O38 C21 O37 6.5(19) 7_566 . . . ?
U6 O38 C21 C19 -174.7(16) 7_566 . . . ?
U6 O44 C12 O43 70(3) 3 . . . ?
U6 O44 C12 C14 -117(2) 3 . . . ?
Si0A C43 C44 C45 176.6(14) . . . . ?
Si1 C4 C8 C5 -177.4(14) . . . . ?
Si1 C4 C9 C10 177.6(13) . . . . ?
Si1 C17 C18 C19 -173.6(12) . . . . ?
Si1 C23 C24 C11 177.8(14) . . . . ?
Si1 C31 C32 C33 174.0(14) . . . . ?
O9 C13 C39 C38 -27(4) . . . . ?
O9 C13 C39 C40 179(2) . . . . ?
O10 C13 C39 C38 163(2) . . . . ?
O10 C13 C39 C40 9(4) . . . . ?
O15 C36 C37 C15 -10(3) . . . . ?
O15 C36 C37 C38 177(2) . . . . ?
O16 C36 C37 C15 173.5(19) . . . . ?
O16 C36 C37 C38 0(3) . . . . ?
O29 C28 C29 C30 30(3) . . . . ?
O29 C28 C29 C34 -148(3) . . . . ?
O30 C28 C29 C30 -175(2) . . . . ?
O30 C28 C29 C34 7(3) . . . . ?
O39 C7 C10 C3 -158.7(19) . . . . ?
O39 C7 C10 C9 24(3) . . . . ?
O40 C7 C10 C3 22(3) . . . . ?
O40 C7 C10 C9 -155.6(19) . . . . ?
O41 C6 C5 C3 -14(4) . . . . ?
O41 C6 C5 C8 169(2) . . . . ?
O42 C6 C5 C3 175(3) . . . . ?
O42 C6 C5 C8 -3(4) . . . . ?
O43 C12 C14 C16 9(3) . . . . ?
O43 C12 C14 C20 -170.6(19) . . . . ?
O44 C12 C14 C16 -164.1(18) . . . . ?
O44 C12 C14 C20 16(3) . . . . ?
C2 C22 C23 Si1 -174.3(14) . . . . ?
C2 C22 C23 C24 2(3) . . . . ?
C4 Si1 C23 C22 -35.9(16) . . . . ?
C4 Si1 C23 C24 147.7(13) . . . . ?
C4 Si1 C31 C30 -58.0(15) . . . . ?
C4 Si1 C31 C32 117.9(15) . . . . ?
C4 C8 C5 C3 -2(3) . . . . ?
C4 C8 C5 C6 176(2) . . . . ?
C4 C9 C10 C3 2(3) . . . . ?
C4 C9 C10 C7 179.7(16) . . . . ?
C8 C4 C9 C10 4(3) . . . . ?
C9 C4 C8 C5 -4(3) . . . . ?
C10 C3 C5 C6 -170(2) . . . . ?
C10 C3 C5 C8 8(3) . . . . ?
C12 C14 C16 C17 -172.3(17) . . . . ?
C12 C14 C20 C19 174.3(18) . . . . ?
C13 C39 C40 C41 165.0(19) . . . . ?
C14 C16 C17 Si1 173.6(13) . . . . ?
C14 C16 C17 C18 -11(3) . . . . ?
C15 C37 C38 C39 9(3) . . . . ?
C16 C14 C20 C19 -6(3) . . . . ?
C16 C17 C18 C19 11(3) . . . . ?
C5 C3 C10 C7 174.4(17) . . . . ?
C5 C3 C10 C9 -8(3) . . . . ?
C17 Si1 C4 C8 -130.0(15) . . . . ?
C17 Si1 C4 C9 56.2(15) . . . . ?
C17 Si1 C23 C22 81.6(15) . . . . ?
C17 Si1 C23 C24 -94.8(14) . . . . ?
C17 Si1 C31 C30 179.7(13) . . . . ?
C17 Si1 C31 C32 -4.3(18) . . . . ?
C17 C18 C19 C20 -9(3) . . . . ?
C17 C18 C19 C21 179.2(16) . . . . ?
C18 C19 C20 C14 6(3) . . . . ?
C18 C19 C21 O37 -171.9(16) . . . . ?
C18 C19 C21 O38 9(3) . . . . ?
C20 C14 C16 C17 8(3) . . . . ?
C20 C19 C21 O37 16(3) . . . . ?
C20 C19 C21 O38 -163(2) . . . . ?
C21 C19 C20 C14 177.5(18) . . . . ?
C22 C2 C25 C11 6(3) . . . . ?
C22 C2 C26 O33 180(2) . . . . ?
C22 C2 C26 O34 3(3) . . . . ?
C22 C23 C24 C11 1(3) . . . . ?
C23 Si1 C4 C8 -11.7(17) . . . . ?
C23 Si1 C4 C9 174.6(12) . . . . ?
C23 Si1 C31 C30 62.1(15) . . . . ?
C23 Si1 C31 C32 -121.9(16) . . . . ?
C24 C11 C25 C2 -3(3) . . . . ?
C24 C11 C27 O31 172(2) . . . . ?
C24 C11 C27 O32 -31(3) . . . . ?
C25 C2 C22 C23 -6(3) . . . . ?
C25 C2 C26 O33 11(3) . . . . ?
C25 C2 C26 O34 -166(2) . . . . ?
C25 C11 C24 C23 -1(3) . . . . ?
C25 C11 C27 O31 1(3) . . . . ?
C25 C11 C27 O32 157.8(19) . . . . ?
C26 C2 C22 C23 -175.0(18) . . . . ?
C26 C2 C25 C11 174.9(18) . . . . ?
C27 C11 C24 C23 -171.5(18) . . . . ?
C27 C11 C25 C2 168.4(17) . . . . ?
C28 C29 C30 C31 176.4(18) . . . . ?
C28 C29 C34 C33 174.6(18) . . . . ?
C29 C28 O29A U1' 160(3) . . . 2_545 ?
C29 C28 O30A U6 -116(3) . . . . ?
C29 C30 C31 Si1 -171.6(15) . . . . ?
C29 C30 C31 C32 12(3) . . . . ?
C30 C29 C34 C33 -3(3) . . . . ?
C30 C31 C32 C33 -10(2) . . . . ?
C31 Si1 C4 C8 103.0(16) . . . . ?
C31 Si1 C4 C9 -70.8(14) . . . . ?
C31 Si1 C23 C22 -155.8(14) . . . . ?
C31 Si1 C23 C24 27.8(15) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C31 C32 C33 C35 -179(2) . . . . ?
C32 C33 C34 C29 5(3) . . . . ?
C32 C33 C35 O35 -172(3) . . . . ?
C32 C33 C35 O36 0(4) . . . . ?
C34 C29 C30 C31 -6(3) . . . . ?
C34 C33 C35 O35 7(4) . . . . ?
C34 C33 C35 O36 180(2) . . . . ?
C35 C33 C34 C29 -174(2) . . . . ?
C36 C37 C38 C39 -177(2) . . . . ?
C37 C15 C41 Si0A -172.9(13) . . . . ?
C37 C15 C41 C40 7(3) . . . . ?
C37 C38 C39 C13 -165(2) . . . . ?
C37 C38 C39 C40 -10(3) . . . . ?
C38 C39 C40 C41 10(3) . . . . ?
C39 C40 C41 Si0A 171.5(15) . . . . ?
C39 C40 C41 C15 -9(3) . . . . ?
C41 Si0A C41 C15 99.1(14) 2 . . . ?
C41 Si0A C41 C40 -80.9(13) 2 . . . ?
C41 Si0A C43 C42 125.3(15) 2 . . . ?
C41 Si0A C43 C42 6.9(18) . . . . ?
C41 Si0A C43 C44 -172.8(12) . . . . ?
C41 Si0A C43 C44 -54.3(15) 2 . . . ?
C41 C15 C37 C36 178.9(18) . . . . ?
C41 C15 C37 C38 -8(3) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C42 C47 C48 O11 3(3) . . . . ?
C42 C47 C48 O12 -176.5(18) . . . . ?
C43 Si0A C41 C15 -141.8(13) . . . . ?
C43 Si0A C41 C15 -22.2(15) 2 . . . ?
C43 Si0A C41 C40 38.2(15) . . . . ?
C43 Si0A C41 C40 157.7(13) 2 . . . ?
C43 Si0A C43 C42 -112.8(17) 2 . . . ?
C43 Si0A C43 C44 67.5(12) 2 . . . ?
C43 C42 C47 C46 -1(3) . . . . ?
C43 C42 C47 C48 -174.3(17) . . . . ?
C43 C44 C45 C46 2(3) . . . . ?
C43 C44 C45 C49 175.2(18) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C44 C45 C49 O13 -168.0(19) . . . . ?
C44 C45 C49 O14 8(3) . . . . ?
C45 C46 C47 C42 0(3) . . . . ?
C45 C46 C47 C48 172.8(17) . . . . ?
C46 C45 C49 O13 6(3) . . . . ?
C46 C45 C49 O14 -178.6(18) . . . . ?
C46 C47 C48 O11 -171(2) . . . . ?
C46 C47 C48 O12 10(3) . . . . ?
C47 C42 C43 Si0A -176.6(14) . . . . ?
C47 C42 C43 C44 3(3) . . . . ?
C49 C45 C46 C47 -173.9(18) . . . . ?
O29A C28 C29 C30 5(4) . . . . ?
O29A C28 C29 C34 -173(3) . . . . ?
O29A C28 O30A U6 92(4) . . . . ?
O30A C28 C29 C30 -143(3) . . . . ?
O30A C28 C29 C34 39(3) . . . . ?
O30A C28 O29A U1' -48(5) . . . 2_545 ?
U3'A O13 C49 O14 26(3) . . . . ?
U3'A O13 C49 C45 -157.9(19) . . . . ?
U3'A O16 C36 O15 -12(11) 3_545 . . . ?
U3'A O16 C36 C37 166(8) 3_545 . . . ?
U3'A O33 C26 O34 -6(3) 3_545 . . . ?
U3'A O33 C26 C2 177(2) 3_545 . . . ?
U3'A O34 C26 O33 6(3) 3_545 . . . ?
U3'A O34 C26 C2 -176.9(19) 3_545 . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.260
-1 1 1 1.281
-1 1 2 1.426
1 1 2 1.580
-3 1 25 10.215

_platon_squeeze_details          
;
TITL 1         C 1 2/c 1    R = 0.13
CELL   27.1551   20.3001   50.3800     90.00    100.58     90.00
SPGR C2/c
# Solvent Accessible Volume =     16156
# Electrons Found in S.A.V. =      6099
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.232 0.499 0.221 !       6.14 eA-3
C102 0.658 0.503 0.066 !       4.83 eA-3
C103 0.353 0.489 0.402 !       4.81 eA-3
C104 0.056 0.487 0.147 !       4.76 eA-3
Q105 0.268 0.106 0.282 !       4.66 eA-3
C106 0.975 0.436 0.192 !       4.55 eA-3
C107 0.110 0.502 0.106 !       4.54 eA-3
Q108 0.154 0.032 0.026 !       4.54 eA-3
C109 0.209 0.249 0.377 !       4.43 eA-3
C110 0.897 0.463 0.353 !       4.43 eA-3
C111 0.265 0.158 0.233 !       4.42 eA-3
C112 0.389 0.451 0.329 !       4.39 eA-3
C113 0.672 0.482 0.146 !       4.37 eA-3
C114 0.437 0.454 0.327 !       4.32 eA-3
C115 0.846 0.280 0.154 !       4.22 eA-3
C116 0.683 0.498 0.121 !       4.19 eA-3
C117 0.369 0.011 0.418 !       4.15 eA-3
C118 0.203 0.018 0.554 !       4.15 eA-3
Q119 0.079 0.049 0.389 !       4.06 eA-3
Q120 0.532 0.436 0.465 !       4.03 eA-3
C121 0.026 0.465 0.171 !       4.01 eA-3
C122 0.947 0.487 0.896 !       4.01 eA-3
C123 0.678 0.224 0.156 !       4.01 eA-3
C124 0.322 0.213 0.344 !       4.00 eA-3
C125 0.501 0.250 0.424 !       3.94 eA-3
C126 0.850 0.066 0.806 !       3.92 eA-3
C127 0.147 0.300 0.428 !       3.91 eA-3
Q128 0.406 0.436 0.104 !       3.87 eA-3
C129 0.805 0.364 0.748 !       3.85 eA-3
Q130 0.811 0.468 0.714 !       3.81 eA-3
C131 0.867 0.484 0.371 !       3.76 eA-3
C132 0.188 0.283 0.358 !       3.74 eA-3
Q133 0.852 0.405 0.124 !       3.74 eA-3
C134 0.593 0.449 0.120 !       3.73 eA-3
C135 0.311 0.500 0.470 !       3.70 eA-3
C136 0.744 0.251 0.097 !       3.68 eA-3
C137 0.334 0.188 0.253 !       3.67 eA-3
C138 0.625 0.468 0.149 !       3.65 eA-3
C139 0.579 0.204 0.997 !       3.56 eA-3
C140 0.376 0.233 0.364 !       3.55 eA-3
C141 0.041 0.203 0.515 !       3.53 eA-3
Q142 0.141 0.017 0.721 !       3.50 eA-3
C143 0.618 0.253 0.032 !       3.45 eA-3
C144 0.460 0.094 0.481 !       3.45 eA-3
C145 0.761 0.199 0.195 !       3.39 eA-3
Q146 0.319 0.405 0.069 !       3.37 eA-3
C147 0.460 0.013 0.809 !       3.37 eA-3
C148 0.031 0.503 0.120 !       3.37 eA-3
C149 0.445 0.448 0.299 !       3.36 eA-3
C150 0.186 0.187 0.568 !       3.34 eA-3
C151 0.165 0.278 0.449 !       3.31 eA-3
C152 0.305 0.204 0.437 !       3.31 eA-3
C153 0.696 0.159 0.153 !       3.30 eA-3
Q154 0.439 0.318 0.046 !       3.28 eA-3
C155 0.390 0.201 0.484 !       3.26 eA-3
C156 0.664 0.251 0.058 !       3.26 eA-3
C157 0.111 0.296 0.409 !       3.26 eA-3
C158 0.376 0.392 0.280 !       3.25 eA-3
Q159 0.264 0.466 0.141 !       3.24 eA-3
C160 0.538 0.254 0.093 !       3.20 eA-3
C161 0.913 0.236 0.083 !       3.16 eA-3
Q162 0.604 0.082 0.948 !       3.16 eA-3
C163 0.537 0.231 0.102 !       3.16 eA-3
C164 0.954 0.237 0.002 !       3.15 eA-3
C165 0.312 0.032 0.457 !       3.15 eA-3
C166 0.401 0.468 0.396 !       3.13 eA-3
C167 0.868 0.032 0.454 !       3.11 eA-3
C168 0.264 0.203 0.230 !       3.10 eA-3
Q169 0.071 0.453 0.530 !       3.08 eA-3
C170 0.585 0.433 0.221 !       3.05 eA-3
C171 0.476 0.314 0.075 !       3.05 eA-3
C172 0.310 0.265 0.328 !       3.04 eA-3
C173 0.889 0.187 0.059 !       3.04 eA-3
C174 0.259 0.235 0.310 !       3.03 eA-3
C175 0.637 0.278 0.854 !       3.01 eA-3
C176 0.280 0.201 0.410 !       3.01 eA-3
Q177 0.390 0.047 0.039 !       2.99 eA-3
C178 0.986 0.436 0.165 !       2.98 eA-3
C179 0.640 0.436 0.205 !       2.97 eA-3
C180 0.711 0.015 0.065 !       2.97 eA-3
C181 1.001 0.437 0.214 !       2.96 eA-3
C182 0.085 0.203 0.529 !       2.94 eA-3
C183 0.524 0.285 0.409 !       2.94 eA-3
Q184 0.482 0.327 0.451 !       2.92 eA-3
C185 0.328 0.013 0.418 !       2.92 eA-3
C186 0.500 0.469 0.251 !       2.91 eA-3
C187 0.897 0.283 0.078 !       2.90 eA-3
C188 0.289 0.309 0.392 !       2.88 eA-3
C189 0.698 0.256 0.960 !       2.86 eA-3
C190 0.802 0.244 0.040 !       2.86 eA-3
C191 0.470 0.255 0.281 !       2.85 eA-3
C192 0.435 0.204 0.406 !       2.84 eA-3
C193 0.174 0.200 0.377 !       2.78 eA-3
C194 0.674 0.700 0.377 !       2.78 eA-3
C195 0.124 0.302 0.720 !       2.77 eA-3
Q196 0.070 0.027 0.376 !       2.75 eA-3
Q197 0.976 0.173 0.565 !       2.71 eA-3
C198 0.310 0.234 0.245 !       2.71 eA-3
C199 0.087 0.217 0.644 !       2.70 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.182 0.250 -0.068 8082 3052 ' '
2 0.176 0.750 0.074 8075 3051 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc237nfg
_database_code_depnum_ccdc_archive 'CCDC 1943775'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;CSU
China
;
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H15 O12 Si U2, 4(H2 O)'
_chemical_formula_sum            'C22 H23 O16 Si U2'
_chemical_formula_weight         1047.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.184(5)
_cell_length_b                   10.534(5)
_cell_length_c                   16.288(8)
_cell_angle_alpha                98.949(9)
_cell_angle_beta                 90.855(9)
_cell_angle_gamma                100.674(10)
_cell_volume                     1528.1(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.142
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    10.692
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1041 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.5963. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8568
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3800
_reflns_number_total             5299
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         3.079
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.971
_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)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1169
_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, All O(H,H) groups
2.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15D,H15E), O16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.91170(5) 0.63868(4) 1.04368(2) 0.03231(15) Uani 1 1 d . . . . .
U2 U 0.83063(5) 0.54000(4) 0.81380(2) 0.03215(15) Uani 1 1 d . . . . .
Si1 Si 0.2430(3) 0.7981(3) 0.56307(17) 0.0307(7) Uani 1 1 d . . . . .
O3 O 1.0636(9) 0.5073(7) 1.0737(4) 0.0369(19) Uani 1 1 d . . . . .
O1 O 0.7591(10) 0.5309(8) 1.0775(5) 0.053(2) Uani 1 1 d . . . . .
O2 O 1.0522(9) 0.7544(7) 1.0109(4) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.7523(9) 0.6657(7) 0.9300(4) 0.0380(19) Uani 1 1 d . . . . .
O6 O 0.9742(9) 0.6746(7) 0.8071(4) 0.042(2) Uani 1 1 d . . . . .
O5 O 0.6836(10) 0.4077(8) 0.8176(5) 0.053(2) Uani 1 1 d . . . . .
O8 O 0.6564(9) 0.6541(8) 0.7472(4) 0.047(2) Uani 1 1 d . . . . .
O7 O 0.7748(10) 0.5269(8) 0.6631(5) 0.045(2) Uani 1 1 d . . . . .
O11 O 0.0183(9) 0.5970(8) 0.2525(4) 0.044(2) Uani 1 1 d . . . . .
O10 O 0.1317(11) 0.9800(9) 0.8896(5) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.6891(13) 0.6034(12) 0.6737(7) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.6134(12) 0.6407(11) 0.5998(6) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.4857(12) 0.6955(10) 0.6094(6) 0.031(3) Uani 1 1 d . . . . .
H3 H 0.447887 0.712458 0.663165 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2089(13) 1.0778(12) 0.8670(7) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.2852(13) 1.0625(10) 0.7868(6) 0.033(3) Uani 1 1 d . . . . .
C6 C 0.4131(12) 0.7257(10) 0.5409(6) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.4764(13) 0.7032(10) 0.4650(7) 0.034(3) Uani 1 1 d . . . . .
H7 H 0.430600 0.724722 0.417691 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1834(12) 0.8586(11) 0.4685(6) 0.032(3) Uani 1 1 d . . . . .
C9 C 0.1277(13) 0.7708(11) 0.3964(6) 0.036(3) Uani 1 1 d . . . . .
H9 H 0.118538 0.679413 0.396272 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3040(11) 0.9387(10) 0.6505(6) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.2335(12) 0.9562(10) 0.7236(6) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.147286 0.894914 0.731722 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4328(14) 1.0253(12) 0.6419(7) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.485820 1.012362 0.592593 0.050 Uiso 1 1 calc R . . . .
C13 C 0.0281(13) 0.7235(10) 0.2505(7) 0.038(3) Uani 1 1 d . . . . .
C14 C 0.4878(15) 1.1324(13) 0.7041(7) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.577129 1.191171 0.697671 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0975(14) 0.6728(13) 0.5928(8) 0.057(4) Uani 1 1 d . . . . .
H15A H 0.039119 0.624743 0.543034 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.032732 0.714426 0.631249 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.142580 0.612062 0.620127 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.1897(14) 0.9924(11) 0.4683(7) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.221970 1.053813 0.517216 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1485(14) 1.0349(12) 0.3963(7) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.155874 1.125996 0.395823 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0963(14) 0.9455(11) 0.3243(7) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.068657 0.975950 0.275508 0.054 Uiso 1 1 calc R . . . .
C19 C 0.0853(13) 0.8153(11) 0.3246(6) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.6046(12) 0.6503(11) 0.4548(7) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.645465 0.636590 0.401584 0.045 Uiso 1 1 calc R . . . .
C21 C 0.4084(14) 1.1499(11) 0.7750(7) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.440655 1.224583 0.816281 0.050 Uiso 1 1 calc R . . . .
C22 C 0.6704(12) 0.6184(10) 0.5225(6) 0.032(3) Uani 1 1 d . . . . .
H22 H 0.756527 0.580428 0.516121 0.039 Uiso 1 1 calc R . . . .
O12 O 0.0019(11) 0.7609(8) 0.1837(4) 0.051(2) Uani 1 1 d . . . . .
O9 O 0.2312(10) 1.1913(8) 0.9115(5) 0.049(2) Uani 1 1 d . . . . .
O13 O 0.8346(12) 0.9395(10) 0.9258(6) 0.077(3) Uani 1 1 d . . . . .
H13A H 0.817634 0.858191 0.933395 0.116 Uiso 1 1 d R . . . .
H13B H 0.861994 0.984021 0.974895 0.116 Uiso 1 1 d R . . . .
O14 O 0.5639(12) 0.8808(10) 0.8141(6) 0.078(3) Uani 1 1 d . . . . .
H14A H 0.584535 0.802843 0.810935 0.117 Uiso 1 1 d R . . . .
H14B H 0.484885 0.884153 0.837055 0.117 Uiso 1 1 d R . . . .
O15 O 0.2765(13) 0.7512(11) 0.8789(7) 0.096(4) Uani 1 1 d . . . . .
H15D H 0.223519 0.689941 0.901966 0.144 Uiso 1 1 d R . . . .
H15E H 0.246159 0.822241 0.900036 0.144 Uiso 1 1 d R . . . .
O16 O 0.4682(16) 0.6841(17) 1.0078(9) 0.153(7) Uani 1 1 d . . . . .
H16A H 0.550853 0.679856 1.027669 0.229 Uiso 1 1 d R . . . .
H16B H 0.464103 0.711626 0.959539 0.229 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.7045(15) 2_767 ?
U1 O3 2.302(7) 2_767 ?
U1 O3 2.238(7) . ?
U1 O1 1.784(9) . ?
U1 O2 1.754(8) . ?
U1 O4 2.426(7) . ?
U1 O12 2.486(7) 1_656 ?
U1 O9 2.440(8) 2_677 ?
U2 O3 2.227(7) 2_767 ?
U2 O4 2.338(7) . ?
U2 O6 1.766(8) . ?
U2 O5 1.761(8) . ?
U2 O8 2.500(8) . ?
U2 O7 2.477(7) . ?
U2 O11 2.340(8) 2_666 ?
Si1 C6 1.877(11) . ?
Si1 C8 1.867(11) . ?
Si1 C10 1.884(10) . ?
Si1 C15 1.824(13) . ?
O8 C1 1.295(13) . ?
O7 C1 1.222(14) . ?
O11 C13 1.325(12) . ?
O10 C4 1.247(13) . ?
C1 C2 1.520(14) . ?
C2 C3 1.401(15) . ?
C2 C22 1.374(14) . ?
C3 H3 0.9500 . ?
C3 C6 1.398(14) . ?
C4 C5 1.491(15) . ?
C4 O9 1.278(13) . ?
C5 C11 1.403(14) . ?
C5 C21 1.357(16) . ?
C6 C7 1.380(15) . ?
C7 H7 0.9500 . ?
C7 C20 1.396(15) . ?
C8 C9 1.402(14) . ?
C8 C16 1.400(15) . ?
C9 H9 0.9500 . ?
C9 C19 1.402(14) . ?
C10 C11 1.367(14) . ?
C10 C12 1.377(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C14 1.405(16) . ?
C13 C19 1.448(15) . ?
C13 O12 1.247(12) . ?
C14 H14 0.9500 . ?
C14 C21 1.381(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(15) . ?
C20 H20 0.9500 . ?
C20 C22 1.366(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O13 H13A 0.8702 . ?
O13 H13B 0.8702 . ?
O14 H14A 0.8706 . ?
O14 H14B 0.8251 . ?
O15 H15D 0.8707 . ?
O15 H15E 0.8700 . ?
O16 H16A 0.8316 . ?
O16 H16B 0.8825 . ?

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
O3 U1 U1 34.74(17) 2_767 2_767 ?
O3 U1 U1 35.89(17) . 2_767 ?
O3 U1 O3 70.6(3) . 2_767 ?
O3 U1 O4 69.6(3) 2_767 . ?
O3 U1 O4 140.0(3) . . ?
O3 U1 O12 151.4(3) 2_767 1_656 ?
O3 U1 O12 82.7(3) . 1_656 ?
O3 U1 O9 150.2(2) . 2_677 ?
O3 U1 O9 138.8(3) 2_767 2_677 ?
O1 U1 U1 91.7(3) . 2_767 ?
O1 U1 O3 93.1(3) . 2_767 ?
O1 U1 O3 89.7(4) . . ?
O1 U1 O4 88.7(3) . . ?
O1 U1 O12 96.8(3) . 1_656 ?
O1 U1 O9 84.8(4) . 2_677 ?
O2 U1 U1 92.7(3) . 2_767 ?
O2 U1 O3 94.9(3) . . ?
O2 U1 O3 89.6(3) . 2_767 ?
O2 U1 O1 175.2(4) . . ?
O2 U1 O4 88.6(3) . . ?
O2 U1 O12 82.6(3) . 1_656 ?
O2 U1 O9 90.6(3) . 2_677 ?
O4 U1 U1 104.25(18) . 2_767 ?
O4 U1 O12 137.1(3) . 1_656 ?
O4 U1 O9 69.2(3) . 2_677 ?
O12 U1 U1 118.0(2) 1_656 2_767 ?
O9 U1 U1 172.62(19) 2_677 2_767 ?
O9 U1 O12 69.0(3) 2_677 1_656 ?
O3 U2 O4 72.5(3) 2_767 . ?
O3 U2 O8 151.1(3) 2_767 . ?
O3 U2 O7 156.3(3) 2_767 . ?
O3 U2 O11 81.4(3) 2_767 2_666 ?
O4 U2 O8 78.7(2) . . ?
O4 U2 O7 131.2(3) . . ?
O4 U2 O11 153.3(3) . 2_666 ?
O6 U2 O3 93.0(3) . 2_767 ?
O6 U2 O4 87.9(3) . . ?
O6 U2 O8 88.5(3) . . ?
O6 U2 O7 88.0(3) . . ?
O6 U2 O11 88.2(3) . 2_666 ?
O5 U2 O3 89.2(3) . 2_767 ?
O5 U2 O4 92.4(3) . . ?
O5 U2 O6 177.8(4) . . ?
O5 U2 O8 89.5(4) . . ?
O5 U2 O7 90.2(3) . . ?
O5 U2 O11 92.4(4) . 2_666 ?
O7 U2 O8 52.6(3) . . ?
O11 U2 O8 127.5(3) 2_666 . ?
O11 U2 O7 75.0(3) 2_666 . ?
C6 Si1 C10 104.7(5) . . ?
C8 Si1 C6 109.3(5) . . ?
C8 Si1 C10 110.5(5) . . ?
C15 Si1 C6 108.7(6) . . ?
C15 Si1 C8 111.0(6) . . ?
C15 Si1 C10 112.3(5) . . ?
U1 O3 U1 109.4(3) . 2_767 ?
U2 O3 U1 138.1(3) 2_767 . ?
U2 O3 U1 111.8(3) 2_767 2_767 ?
U2 O4 U1 103.9(3) . . ?
C1 O8 U2 91.0(6) . . ?
C1 O7 U2 93.9(7) . . ?
C13 O11 U2 127.0(8) . 2_666 ?
O8 C1 C2 117.1(10) . . ?
O7 C1 O8 122.4(10) . . ?
O7 C1 C2 120.5(11) . . ?
C3 C2 C1 120.9(10) . . ?
C22 C2 C1 119.2(10) . . ?
C22 C2 C3 119.9(9) . . ?
C2 C3 H3 119.5 . . ?
C6 C3 C2 120.9(10) . . ?
C6 C3 H3 119.5 . . ?
O10 C4 C5 119.5(10) . . ?
O10 C4 O9 122.6(11) . . ?
O9 C4 C5 117.8(11) . . ?
C11 C5 C4 120.8(10) . . ?
C21 C5 C4 120.1(10) . . ?
C21 C5 C11 119.0(10) . . ?
C3 C6 Si1 116.2(8) . . ?
C7 C6 Si1 126.9(8) . . ?
C7 C6 C3 116.8(10) . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C20 122.9(10) . . ?
C20 C7 H7 118.6 . . ?
C9 C8 Si1 120.7(8) . . ?
C16 C8 Si1 121.0(7) . . ?
C16 C8 C9 118.2(9) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C19 121.2(10) . . ?
C19 C9 H9 119.4 . . ?
C11 C10 Si1 124.3(8) . . ?
C11 C10 C12 118.0(9) . . ?
C12 C10 Si1 117.6(8) . . ?
C5 C11 H11 119.2 . . ?
C10 C11 C5 121.7(10) . . ?
C10 C11 H11 119.2 . . ?
C10 C12 H12 119.2 . . ?
C10 C12 C14 121.7(11) . . ?
C14 C12 H12 119.2 . . ?
O11 C13 C19 118.1(9) . . ?
O12 C13 O11 119.7(10) . . ?
O12 C13 C19 121.8(10) . . ?
C12 C14 H14 120.9 . . ?
C21 C14 C12 118.2(12) . . ?
C21 C14 H14 120.9 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 120.1 . . ?
C17 C16 C8 119.7(10) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(11) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(11) . . ?
C19 C18 H18 120.1 . . ?
C9 C19 C13 120.7(10) . . ?
C18 C19 C9 120.0(10) . . ?
C18 C19 C13 119.4(10) . . ?
C7 C20 H20 120.6 . . ?
C22 C20 C7 118.8(10) . . ?
C22 C20 H20 120.6 . . ?
C5 C21 C14 121.3(11) . . ?
C5 C21 H21 119.3 . . ?
C14 C21 H21 119.3 . . ?
C2 C22 H22 119.7 . . ?
C20 C22 C2 120.7(10) . . ?
C20 C22 H22 119.7 . . ?
C13 O12 U1 132.0(7) . 1_454 ?
C4 O9 U1 137.5(8) . 2_677 ?
H13A O13 H13B 104.5 . . ?
H14A O14 H14B 110.5 . . ?
H15D O15 H15E 104.4 . . ?
H16A O16 H16B 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 O8 C1 O7 2.1(13) . . . . ?
U2 O8 C1 C2 -179.1(9) . . . . ?
U2 O7 C1 O8 -2.2(13) . . . . ?
U2 O7 C1 C2 179.1(10) . . . . ?
U2 O11 C13 C19 -107.0(11) 2_666 . . . ?
U2 O11 C13 O12 66.1(14) 2_666 . . . ?
Si1 C6 C7 C20 179.1(9) . . . . ?
Si1 C8 C9 C19 -178.8(9) . . . . ?
Si1 C8 C16 C17 178.2(10) . . . . ?
Si1 C10 C11 C5 179.4(8) . . . . ?
Si1 C10 C12 C14 -179.4(10) . . . . ?
O8 C1 C2 C3 -17.6(16) . . . . ?
O8 C1 C2 C22 163.3(11) . . . . ?
O7 C1 C2 C3 161.2(11) . . . . ?
O7 C1 C2 C22 -17.9(17) . . . . ?
O11 C13 C19 C9 -0.6(18) . . . . ?
O11 C13 C19 C18 -179.9(12) . . . . ?
O11 C13 O12 U1 5.1(19) . . . 1_454 ?
O10 C4 C5 C11 22.9(16) . . . . ?
O10 C4 C5 C21 -155.5(12) . . . . ?
O10 C4 O9 U1 -70.5(16) . . . 2_677 ?
C1 C2 C3 C6 -177.8(10) . . . . ?
C1 C2 C22 C20 179.7(10) . . . . ?
C2 C3 C6 Si1 179.8(8) . . . . ?
C2 C3 C6 C7 -2.3(16) . . . . ?
C3 C2 C22 C20 0.6(17) . . . . ?
C3 C6 C7 C20 1.4(17) . . . . ?
C4 C5 C11 C10 -178.4(10) . . . . ?
C4 C5 C21 C14 174.9(11) . . . . ?
C5 C4 O9 U1 112.5(12) . . . 2_677 ?
C6 Si1 C8 C9 67.9(11) . . . . ?
C6 Si1 C8 C16 -113.7(10) . . . . ?
C6 Si1 C10 C11 -127.2(9) . . . . ?
C6 Si1 C10 C12 49.0(10) . . . . ?
C6 C7 C20 C22 0.4(17) . . . . ?
C7 C20 C22 C2 -1.4(17) . . . . ?
C8 Si1 C6 C3 169.9(8) . . . . ?
C8 Si1 C6 C7 -7.9(12) . . . . ?
C8 Si1 C10 C11 115.2(9) . . . . ?
C8 Si1 C10 C12 -68.6(10) . . . . ?
C8 C9 C19 C13 180.0(11) . . . . ?
C8 C9 C19 C18 -0.8(19) . . . . ?
C8 C16 C17 C18 2(2) . . . . ?
C9 C8 C16 C17 -3.3(18) . . . . ?
C10 Si1 C6 C3 51.4(10) . . . . ?
C10 Si1 C6 C7 -126.3(10) . . . . ?
C10 Si1 C8 C9 -177.4(9) . . . . ?
C10 Si1 C8 C16 1.0(12) . . . . ?
C10 C12 C14 C21 0(2) . . . . ?
C11 C5 C21 C14 -3.5(18) . . . . ?
C11 C10 C12 C14 -2.9(17) . . . . ?
C12 C10 C11 C5 3.1(15) . . . . ?
C12 C14 C21 C5 4(2) . . . . ?
C15 Si1 C6 C3 -68.8(10) . . . . ?
C15 Si1 C6 C7 113.5(11) . . . . ?
C15 Si1 C8 C9 -52.1(11) . . . . ?
C15 Si1 C8 C16 126.3(10) . . . . ?
C15 Si1 C10 C11 -9.4(11) . . . . ?
C15 Si1 C10 C12 166.8(9) . . . . ?
C16 C8 C9 C19 2.8(18) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C9 -0.7(19) . . . . ?
C17 C18 C19 C13 178.6(12) . . . . ?
C19 C13 O12 U1 178.0(8) . . . 1_454 ?
C21 C5 C11 C10 0.0(16) . . . . ?
C22 C2 C3 C6 1.3(17) . . . . ?
O12 C13 C19 C9 -173.6(12) . . . . ?
O12 C13 C19 C18 7.1(19) . . . . ?
O9 C4 C5 C11 -160.1(10) . . . . ?
O9 C4 C5 C21 21.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_audit_block_doi                 10.5517/ccdc.csd.cc237ngh
_database_code_depnum_ccdc_archive 'CCDC 1943776'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;CSU
China
;
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H34 O27 Si2 U5'
_chemical_formula_sum            'C54 H34 O27 Si2 U5'
_chemical_formula_weight         2361.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2639(13)
_cell_length_b                   16.2562(15)
_cell_length_c                   17.8214(16)
_cell_angle_alpha                76.477(2)
_cell_angle_beta                 81.425(2)
_cell_angle_gamma                73.681(2)
_cell_volume                     3840.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.605
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0925 before and 0.0374 after correction. The Ratio of minimum to maximum transmission is 0.5977. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24036
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.143
_diffrn_reflns_theta_min         1.333
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10092
_reflns_number_total             15127
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         15127
_refine_ls_number_restraints     920
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.981
_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)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(U3A)=Sof(U5A)=Sof(O17A)=Sof(O21A)=Sof(O24A)=Sof(O25A)=Sof(O26A)=Sof(O27A)=
 1-FVAR(1)
 Sof(U3)=Sof(U5)=Sof(O17)=Sof(O21)=Sof(O24)=Sof(O25)=Sof(O26)=Sof(O27)=FVAR(1)
 Sof(O23A)=Sof(O22A)=Sof(O20A)=Sof(U1A)=1-FVAR(2)
 Sof(U1)=Sof(O20)=Sof(O22)=Sof(O23)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C29(H29), C32(H32), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.76680(14) 0.61183(12) -0.40391(15) 0.0438(6) Uani 0.673(15) 1 d . U P A
1
U2 U 0.24570(2) 0.67788(2) 0.24917(2) 0.04095(11) Uani 1 1 d . U . . .
U3 U -0.12029(17) 0.83428(15) 0.61111(11) 0.0408(4) Uani 0.499(3) 1 d . U P B 1
U3A U -0.08460(16) 0.80647(12) 0.61805(11) 0.0349(4) Uani 0.501(3) 1 d . U P B
2
U4 U -0.05686(3) 0.71282(2) 0.44014(2) 0.04291(11) Uani 1 1 d . U . . .
U5 U -0.01402(14) 0.94529(9) 0.41725(5) 0.0334(5) Uani 0.499(3) 1 d . U P B 1
U5A U 0.04868(14) 0.91115(9) 0.43049(5) 0.0326(4) Uani 0.501(3) 1 d . U P B 2
Si1 Si 0.79528(17) 0.47718(15) 0.08959(13) 0.0323(5) Uani 1 1 d . U . . .
Si2 Si -0.31523(17) 0.98744(17) 1.06843(13) 0.0377(6) Uani 1 1 d . U . . .
O1 O -0.0319(6) 0.8137(4) 0.4939(3) 0.066(2) Uani 1 1 d . U . . .
O2 O -0.1722(5) 0.7780(5) 0.4201(4) 0.070(2) Uani 1 1 d . U . . .
O3 O -0.0295(6) 0.6759(5) 0.3182(4) 0.073(2) Uani 1 1 d . U . . .
O4 O 0.0111(4) 0.8278(3) 0.3464(3) 0.0293(11) Uani 1 1 d . U . . .
O5 O -0.0820(7) 1.0152(4) 0.7037(4) 0.083(3) Uani 1 1 d . U . . .
O6 O -0.1061(5) 0.6855(4) 0.5799(3) 0.0435(15) Uani 1 1 d . U . . .
O7 O 0.8324(6) 0.7424(4) -0.2674(4) 0.067(2) Uani 1 1 d . U . . .
O8 O 0.7370(5) 0.6668(5) -0.2925(4) 0.065(2) Uani 1 1 d . U . . .
O9 O 0.3943(5) 0.4036(5) 0.3357(5) 0.073(2) Uani 1 1 d . U . . .
O10 O 0.3270(5) 0.5325(4) 0.2619(4) 0.0560(17) Uani 1 1 d . U . . .
O11 O 0.2376(4) 0.6633(3) 0.3507(3) 0.0365(13) Uani 1 1 d . U . . .
O12 O 0.2579(5) 0.6924(5) 0.1480(4) 0.0638(19) Uani 1 1 d . U . . .
O13 O 0.1063(5) 0.6325(4) 0.2432(4) 0.0583(18) Uani 1 1 d . U . . .
O14 O 0.3075(4) 0.8041(4) 0.2384(4) 0.0491(16) Uani 1 1 d . U . . .
O15 O 0.4205(4) 0.6823(4) 0.2347(4) 0.0480(16) Uani 1 1 d . U . . .
O16 O 0.1107(4) 0.7998(4) 0.2405(3) 0.0390(13) Uani 1 1 d . U . . .
O17 O -0.1302(10) 0.9872(7) 0.3802(7) 0.046(3) Uani 0.499(3) 1 d . U P B 1
O17A O -0.0613(14) 0.9788(11) 0.4216(9) 0.037(4) Uani 0.501(3) 1 d . U P B 2
O18 O 0.0589(6) 0.6427(5) 0.4621(5) 0.090(3) Uani 1 1 d . U . . .
O19 O 0.6851(6) 0.7100(6) -0.4548(5) 0.083(2) Uani 1 1 d . U . . .
O20 O 0.8517(8) 0.5227(7) -0.3502(9) 0.063(4) Uani 0.673(15) 1 d . U P A 1
O21 O -0.2355(12) 0.8600(10) 0.5796(8) 0.049(3) Uani 0.499(3) 1 d . U P B 1
O21A O -0.1850(17) 0.8725(12) 0.5806(13) 0.071(5) Uani 0.501(3) 1 d . U P B 2
O22 O 0.7265(11) 0.5009(9) -0.4537(7) 0.083(5) Uani 0.673(15) 1 d . U P A 1
O23 O -0.1242(12) 0.5905(9) 0.4844(7) 0.072(5) Uani 0.673(15) 1 d . U P A 1
O24 O 0.0995(14) 0.9097(8) 0.4500(7) 0.038(3) Uani 0.499(3) 1 d . U P B 1
O24A O 0.1698(10) 0.8421(8) 0.4411(7) 0.046(3) Uani 0.501(3) 1 d . U P B 2
O25 O 0.0246(9) 0.9080(7) 0.5719(6) 0.041(3) Uani 0.499(3) 1 d . U P B 1
O25A O -0.1023(11) 0.9758(8) 0.5390(6) 0.057(4) Uani 0.501(3) 1 d . U P B 2
O26 O -0.0019(12) 0.8092(10) 0.6452(7) 0.060(4) Uani 0.499(3) 1 d . U P B 1
O26A O 0.0212(11) 0.7355(9) 0.6592(7) 0.058(4) Uani 0.501(3) 1 d . U P B 2
O27 O -0.1900(15) 0.9326(10) 0.6941(8) 0.068(5) Uani 0.499(3) 1 d . U P B 1
O27A O -0.1214(14) 0.8942(10) 0.7089(9) 0.070(5) Uani 0.501(3) 1 d . U P B 2
C1 C 0.7835(7) 0.6878(6) -0.2471(5) 0.047(2) Uani 1 1 d . U . . .
C2 C -0.2315(7) 0.9074(6) 0.8549(5) 0.045(2) Uani 1 1 d . U . . .
H2 H -0.239384 0.865561 0.830232 0.054 Uiso 1 1 calc R . . . .
C3 C -0.2740(7) 0.9106(6) 0.9290(5) 0.040(2) Uani 1 1 d . U . . .
H3 H -0.307638 0.869356 0.955091 0.048 Uiso 1 1 calc R . . . .
C4 C -0.2666(6) 0.9756(5) 0.9653(4) 0.0315(17) Uani 1 1 d . U . . .
C5 C -0.2111(6) 1.0322(6) 0.9271(5) 0.039(2) Uani 1 1 d . U . . .
H5 H -0.202992 1.074198 0.951430 0.047 Uiso 1 1 calc R . . . .
C6 C -0.1672(7) 1.0277(6) 0.8530(4) 0.041(2) Uani 1 1 d . U . . .
H6 H -0.130577 1.066845 0.827543 0.049 Uiso 1 1 calc R . . . .
C7 C -0.1779(7) 0.9650(6) 0.8170(4) 0.042(2) Uani 1 1 d . U . . .
C8 C -0.4031(6) 0.9193(6) 1.1131(4) 0.0376(18) Uani 1 1 d . U . . .
C9 C -0.5311(6) 0.8173(6) 1.1869(5) 0.040(2) Uani 1 1 d . U . . .
C10 C 0.3967(6) 0.7638(6) 0.2220(5) 0.0385(19) Uani 1 1 d . U . . .
C11 C 0.4961(7) 0.4682(5) 0.2317(5) 0.0409(19) Uani 1 1 d . U . . .
C12 C 0.4966(6) 0.5222(5) 0.1625(5) 0.0384(19) Uani 1 1 d . U . . .
H12 H 0.437694 0.557614 0.144269 0.046 Uiso 1 1 calc R . . . .
C13 C 0.5876(6) 0.5259(5) 0.1158(5) 0.0366(18) Uani 1 1 d . U . . .
H13 H 0.587942 0.563938 0.067871 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6738(6) 0.4722(5) 0.1433(5) 0.0325(17) Uani 1 1 d . U . . .
C15 C 0.5794(7) 0.4117(6) 0.2575(6) 0.053(2) Uani 1 1 d . U . . .
H15 H 0.577391 0.371237 0.303816 0.064 Uiso 1 1 calc R . . . .
C16 C 0.6683(7) 0.4144(6) 0.2142(5) 0.051(2) Uani 1 1 d . U . . .
H16 H 0.725806 0.376696 0.233067 0.062 Uiso 1 1 calc R . . . .
C17 C -0.5616(7) 0.9079(6) 1.1772(5) 0.048(2) Uani 1 1 d . U . . .
H17 H -0.624778 0.934579 1.195564 0.057 Uiso 1 1 calc R . . . .
C18 C -0.4368(6) 0.7778(6) 1.1606(5) 0.045(2) Uani 1 1 d . U . . .
H18 H -0.416628 0.717283 1.166336 0.053 Uiso 1 1 calc R . . . .
C19 C -0.3718(7) 1.1073(6) 1.0686(5) 0.044(2) Uani 1 1 d . U . . .
C20 C -0.4566(7) 1.1521(6) 1.0309(6) 0.054(2) Uani 1 1 d . U . . .
H20 H -0.484648 1.123120 1.004687 0.065 Uiso 1 1 calc R . . . .
C21 C -0.4990(6) 0.9577(6) 1.1408(5) 0.045(2) Uani 1 1 d . U . . .
H21 H -0.520233 1.018342 1.134328 0.054 Uiso 1 1 calc R . . . .
C22 C 0.8236(6) 0.6638(5) -0.1097(5) 0.0343(18) Uani 1 1 d . U . . .
H22 H 0.856212 0.707986 -0.125380 0.041 Uiso 1 1 calc R . . . .
C23 C 0.7743(7) 0.6455(5) -0.1628(5) 0.0401(19) Uani 1 1 d . U . . .
C24 C 0.7250(7) 0.5807(6) -0.1380(5) 0.044(2) Uani 1 1 d . U . . .
H24 H 0.690163 0.568668 -0.172510 0.053 Uiso 1 1 calc R . . . .
C25 C 0.7265(6) 0.5331(6) -0.0621(5) 0.041(2) Uani 1 1 d . U . . .
H25 H 0.692331 0.489999 -0.046642 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7780(6) 0.5488(5) -0.0093(5) 0.0339(18) Uani 1 1 d . U . . .
C27 C 0.8252(6) 0.6177(5) -0.0343(5) 0.0359(18) Uani 1 1 d . U . . .
H27 H 0.857532 0.632013 0.000529 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8663(6) 0.3626(6) 0.0846(5) 0.0381(18) Uani 1 1 d . U . . .
C29 C 0.8621(10) 0.3238(7) 0.0232(6) 0.075(4) Uani 1 1 d . U . . .
H29 H 0.832878 0.357821 -0.020942 0.090 Uiso 1 1 calc R . . . .
C30 C 0.3987(7) 0.4690(6) 0.2792(6) 0.047(2) Uani 1 1 d . U . . .
C31 C -0.2082(6) 0.9452(6) 1.1275(5) 0.040(2) Uani 1 1 d . U . . .
C32 C -0.1136(7) 0.9081(7) 1.0979(5) 0.054(3) Uani 1 1 d . U . . .
H32 H -0.101205 0.906659 1.045480 0.065 Uiso 1 1 calc R . . . .
C33 C 0.0302(6) 0.8304(5) 0.2721(5) 0.0312(17) Uani 1 1 d . U . . .
C34 C -0.0532(6) 0.8735(6) 0.2231(5) 0.0363(19) Uani 1 1 d . U . . .
C35 C -0.0389(6) 0.8740(6) 1.1448(5) 0.047(2) Uani 1 1 d . U . . .
H35 H 0.023648 0.850377 1.123294 0.056 Uiso 1 1 calc R . . . .
C36 C 0.8596(6) 0.5254(5) 0.1459(4) 0.0294(17) Uani 1 1 d . U . . .
C37 C -0.1884(6) 0.5765(5) 0.1996(5) 0.0376(19) Uani 1 1 d . U . . .
H37 H -0.255881 0.585718 0.210713 0.045 Uiso 1 1 calc R . . . .
C38 C -0.0388(6) 0.5137(6) 0.1326(5) 0.042(2) Uani 1 1 d . U . . .
H38 H -0.004784 0.479642 0.096977 0.050 Uiso 1 1 calc R . . . .
C39 C 0.9142(7) 0.3076(6) 0.1480(6) 0.052(2) Uani 1 1 d . U . . .
H39 H 0.916252 0.330941 0.190540 0.062 Uiso 1 1 calc R . . . .
C40 C 0.9588(8) 0.2193(6) 0.1499(7) 0.065(3) Uani 1 1 d . U . . .
H40 H 0.992024 0.184871 0.192149 0.078 Uiso 1 1 calc R . . . .
C41 C 0.9533(11) 0.1843(7) 0.0895(8) 0.094(4) Uani 1 1 d . U . . .
H41 H 0.984765 0.125815 0.089533 0.113 Uiso 1 1 calc R . . . .
C42 C 0.9020(12) 0.2338(8) 0.0284(8) 0.102(5) Uani 1 1 d . U . . .
H42 H 0.893398 0.207380 -0.010138 0.123 Uiso 1 1 calc R . . . .
C43 C -0.1482(7) 0.9120(9) 1.2536(5) 0.081(4) Uani 1 1 d . U . . .
H43 H -0.159678 0.915382 1.305666 0.097 Uiso 1 1 calc R . . . .
C44 C -0.3721(6) 0.8280(6) 1.1258(5) 0.048(2) Uani 1 1 d . U . . .
H44 H -0.307646 0.800837 1.110765 0.058 Uiso 1 1 calc R . . . .
C45 C -0.2223(8) 0.9438(9) 1.2079(5) 0.083(4) Uani 1 1 d . U . . .
H45 H -0.285065 0.965751 1.229913 0.099 Uiso 1 1 calc R . . . .
C46 C -0.3291(9) 1.1563(7) 1.1023(7) 0.072(3) Uani 1 1 d . U . . .
H46 H -0.272012 1.129988 1.127101 0.087 Uiso 1 1 calc R . . . .
C47 C -0.4989(10) 1.2404(7) 1.0325(8) 0.078(3) Uani 1 1 d . U . . .
H47 H -0.557460 1.268055 1.010006 0.093 Uiso 1 1 calc R . . . .
C48 C -0.3742(11) 1.2456(9) 1.0980(9) 0.095(4) Uani 1 1 d . U . . .
H48 H -0.344729 1.278529 1.118750 0.115 Uiso 1 1 calc R . . . .
C49 C -0.4593(10) 1.2856(8) 1.0646(8) 0.083(4) Uani 1 1 d . U . . .
H49 H -0.489067 1.344388 1.064481 0.100 Uiso 1 1 calc R . . . .
C50 C 0.0139(6) 0.5496(6) 0.1689(5) 0.043(2) Uani 1 1 d . U . . .
H50 H 0.081256 0.541309 0.157684 0.052 Uiso 1 1 calc R . . . .
C51 C -0.0384(6) 0.5993(5) 0.2237(5) 0.0338(18) Uani 1 1 d . U . . .
C52 C -0.1387(6) 0.6133(5) 0.2363(5) 0.0373(19) Uani 1 1 d . U . . .
H52 H -0.173190 0.648758 0.270598 0.045 Uiso 1 1 calc R . . . .
C53 C 0.0161(8) 0.6384(6) 0.2661(5) 0.049(2) Uani 1 1 d . U . . .
C54 C -0.1372(10) 0.9648(7) 0.7364(6) 0.077(4) Uani 1 1 d . U . . .
O23A O -0.169(2) 0.625(2) 0.4551(17) 0.067(6) Uani 0.327(15) 1 d . U P A 2
O22A O 0.6576(17) 0.5659(19) -0.4863(15) 0.073(7) Uani 0.327(15) 1 d . U P A 2
O20A O 0.823(2) 0.5168(13) -0.3917(16) 0.054(6) Uani 0.327(15) 1 d . U P A 2
U1A U 0.7545(7) 0.6212(6) -0.4145(6) 0.101(2) Uani 0.327(15) 1 d . U 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 U4 3.853(2) 1_654 ?
U1 O6 2.390(6) 1_654 ?
U1 O8 2.300(7) . ?
U1 O9 2.483(6) 2_665 ?
U1 O19 1.822(8) . ?
U1 O20 1.787(11) . ?
U1 O22 2.418(11) . ?
U1 O23 2.366(11) 1_654 ?
U2 O10 2.296(7) . ?
U2 O11 1.759(5) . ?
U2 O12 1.751(6) . ?
U2 O13 2.330(6) . ?
U2 O14 2.410(6) . ?
U2 O15 2.488(6) . ?
U2 O16 2.337(6) . ?
U3 O1 2.317(7) . ?
U3 O6 2.552(6) . ?
U3 O7 2.449(6) 1_456 ?
U3 O21 1.723(16) . ?
U3 O25 2.601(11) . ?
U3 O26 1.787(16) . ?
U3 O27 2.346(14) . ?
U3A O1 2.215(6) . ?
U3A O6 2.333(6) . ?
U3A O7 2.374(6) 1_456 ?
U3A O21A 1.65(3) . ?
U3A O25A 2.744(12) . ?
U3A O26A 1.762(14) . ?
U3A O27A 2.310(14) . ?
U4 O1 2.214(6) . ?
U4 O2 1.725(7) . ?
U4 O3 2.336(6) . ?
U4 O4 2.510(5) . ?
U4 O6 2.456(5) . ?
U4 O18 1.762(8) . ?
U4 O23 2.369(10) . ?
U4 O23A 2.37(3) . ?
U5 U5 3.9025(18) 2_576 ?
U5 O1 2.311(6) . ?
U5 O4 2.445(5) . ?
U5 O5 2.430(6) 2_576 ?
U5 O17 1.768(14) . ?
U5 O24 1.70(2) . ?
U5 O25 2.399(10) 2_576 ?
U5 O25 2.783(11) . ?
U5A U5A 4.059(2) 2_576 ?
U5A O1 2.215(6) . ?
U5A O4 2.443(5) . ?
U5A O5 2.454(6) 2_576 ?
U5A O17A 1.65(2) . ?
U5A O24A 1.786(13) . ?
U5A O25A 2.374(10) 2_576 ?
U5A O25A 2.814(12) . ?
Si1 C14 1.864(8) . ?
Si1 C26 1.879(8) . ?
Si1 C28 1.869(9) . ?
Si1 C36 1.874(8) . ?
Si2 C4 1.899(8) . ?
Si2 C8 1.872(8) . ?
Si2 C19 1.888(9) . ?
Si2 C31 1.861(9) . ?
O3 C53 1.233(11) . ?
O4 C33 1.304(9) . ?
O5 C54 1.278(12) . ?
O6 U1A 2.474(9) 1_456 ?
O7 C1 1.235(10) . ?
O8 C1 1.276(11) . ?
O8 U1A 2.414(10) . ?
O9 C30 1.290(12) . ?
O9 U1A 2.442(8) 2_665 ?
O10 C30 1.248(11) . ?
O13 C53 1.274(11) . ?
O14 C10 1.282(10) . ?
O15 C10 1.245(10) . ?
O16 C33 1.224(9) . ?
O19 U1A 1.582(13) . ?
O27 C54 1.41(2) . ?
O27A C54 1.301(16) . ?
C1 C23 1.502(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(11) . ?
C2 C7 1.368(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(11) . ?
C4 C5 1.375(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(11) . ?
C7 C54 1.468(12) . ?
C8 C21 1.402(11) . ?
C8 C44 1.398(12) . ?
C9 C10 1.506(11) 1_456 ?
C9 C17 1.389(12) . ?
C9 C18 1.382(11) . ?
C11 C12 1.336(12) . ?
C11 C15 1.349(13) . ?
C11 C30 1.514(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.442(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(11) . ?
C14 C16 1.393(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C21 1.366(12) . ?
C18 H18 0.9300 . ?
C18 C44 1.385(11) . ?
C19 C20 1.400(13) . ?
C19 C46 1.406(13) . ?
C20 H20 0.9300 . ?
C20 C47 1.398(14) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.388(12) . ?
C22 C27 1.377(11) . ?
C23 C24 1.381(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(11) . ?
C26 C27 1.418(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.400(12) . ?
C28 C39 1.400(12) . ?
C29 H29 0.9300 . ?
C29 C42 1.399(15) . ?
C31 C32 1.394(12) . ?
C31 C45 1.412(12) . ?
C32 H32 0.9300 . ?
C32 C35 1.362(12) . ?
C33 C34 1.491(11) . ?
C34 C35 1.378(11) 1_554 ?
C34 C43 1.410(12) 1_554 ?
C35 H35 0.9300 . ?
C36 C37 1.390(10) 1_655 ?
C36 C38 1.399(11) 1_655 ?
C37 H37 0.9300 . ?
C37 C52 1.358(11) . ?
C38 H38 0.9300 . ?
C38 C50 1.375(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.351(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(17) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C45 1.341(13) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C48 1.401(16) . ?
C47 H47 0.9300 . ?
C47 C49 1.308(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.358(17) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.406(11) . ?
C51 C52 1.375(11) . ?
C51 C53 1.503(11) . ?
C52 H52 0.9300 . ?
O23A U1A 2.41(3) 1_456 ?
O22A U1A 2.47(2) . ?
O20A U1A 1.69(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 U1 U4 37.93(14) 1_654 1_654 ?
O6 U1 O9 146.2(2) 1_654 2_665 ?
O6 U1 O22 139.6(3) 1_654 . ?
O8 U1 U4 113.86(17) . 1_654 ?
O8 U1 O6 78.5(2) . 1_654 ?
O8 U1 O9 69.5(2) . 2_665 ?
O8 U1 O22 138.9(3) . . ?
O8 U1 O23 145.5(4) . 1_654 ?
O9 U1 U4 156.4(2) 2_665 1_654 ?
O19 U1 U4 77.2(2) . 1_654 ?
O19 U1 O6 91.0(3) . 1_654 ?
O19 U1 O8 91.3(4) . . ?
O19 U1 O9 79.4(3) . 2_665 ?
O19 U1 O22 100.3(5) . . ?
O19 U1 O23 93.8(5) . 1_654 ?
O20 U1 U4 100.8(3) . 1_654 ?
O20 U1 O6 84.3(4) . 1_654 ?
O20 U1 O8 84.5(6) . . ?
O20 U1 O9 102.8(4) . 2_665 ?
O20 U1 O19 174.3(6) . . ?
O20 U1 O22 85.4(6) . . ?
O20 U1 O23 87.4(5) . 1_654 ?
O22 U1 U4 107.1(3) . 1_654 ?
O22 U1 O9 74.2(4) . 2_665 ?
O23 U1 U4 35.6(2) 1_654 1_654 ?
O23 U1 O6 67.3(3) 1_654 1_654 ?
O23 U1 O9 144.9(4) 1_654 2_665 ?
O23 U1 O22 73.3(4) 1_654 . ?
O10 U2 O13 85.4(2) . . ?
O10 U2 O14 130.3(2) . . ?
O10 U2 O15 77.7(2) . . ?
O10 U2 O16 156.8(2) . . ?
O11 U2 O10 88.2(2) . . ?
O11 U2 O13 96.6(2) . . ?
O11 U2 O14 89.2(2) . . ?
O11 U2 O15 92.9(2) . . ?
O11 U2 O16 91.8(2) . . ?
O12 U2 O10 91.4(3) . . ?
O12 U2 O11 178.1(3) . . ?
O12 U2 O13 85.2(3) . . ?
O12 U2 O14 89.7(3) . . ?
O12 U2 O15 85.2(3) . . ?
O12 U2 O16 89.3(3) . . ?
O13 U2 O14 144.1(2) . . ?
O13 U2 O15 160.4(2) . . ?
O13 U2 O16 71.5(2) . . ?
O14 U2 O15 52.87(19) . . ?
O16 U2 O14 72.94(19) . . ?
O16 U2 O15 125.48(19) . . ?
O1 U3 O6 66.00(19) . . ?
O1 U3 O7 137.2(3) . 1_456 ?
O1 U3 O25 64.5(3) . . ?
O1 U3 O27 146.4(4) . . ?
O6 U3 O25 120.6(3) . . ?
O7 U3 O6 73.9(2) 1_456 . ?
O7 U3 O25 131.3(3) 1_456 . ?
O21 U3 O1 97.0(5) . . ?
O21 U3 O6 83.6(5) . . ?
O21 U3 O7 92.5(5) . 1_456 ?
O21 U3 O25 132.7(6) . . ?
O21 U3 O26 178.8(7) . . ?
O21 U3 O27 86.2(7) . . ?
O26 U3 O1 84.0(4) . . ?
O26 U3 O6 97.5(5) . . ?
O26 U3 O7 87.1(4) . 1_456 ?
O26 U3 O25 47.2(5) . . ?
O26 U3 O27 92.6(7) . . ?
O27 U3 O6 147.3(4) . . ?
O27 U3 O7 75.6(4) . 1_456 ?
O27 U3 O25 88.8(5) . . ?
O1 U3A O6 71.5(2) . . ?
O1 U3A O7 150.5(2) . 1_456 ?
O1 U3A O25A 67.9(3) . . ?
O1 U3A O27A 139.0(4) . . ?
O6 U3A O7 79.4(2) . 1_456 ?
O6 U3A O25A 130.7(3) . . ?
O7 U3A O25A 133.2(3) 1_456 . ?
O21A U3A O1 81.7(7) . . ?
O21A U3A O6 93.1(6) . . ?
O21A U3A O25A 54.8(6) . . ?
O21A U3A O26A 179.1(8) . . ?
O21A U3A O27A 84.6(9) . . ?
O26A U3A O1 99.1(5) . . ?
O26A U3A O6 86.8(5) . . ?
O26A U3A O25A 125.9(6) . . ?
O26A U3A O27A 95.1(7) . . ?
O27A U3A O6 147.9(4) . . ?
O27A U3A O25A 72.6(5) . . ?
O1 U4 O3 137.9(2) . . ?
O1 U4 O4 65.87(18) . . ?
O1 U4 O6 69.2(2) . . ?
O1 U4 O23 135.3(3) . . ?
O1 U4 O23A 138.9(7) . . ?
O2 U4 O1 89.9(3) . . ?
O2 U4 O3 91.2(3) . . ?
O2 U4 O4 87.4(3) . . ?
O2 U4 O6 91.8(3) . . ?
O2 U4 O18 177.7(4) . . ?
O2 U4 O23 89.4(5) . . ?
O2 U4 O23A 69.8(8) . . ?
O3 U4 O4 72.10(19) . . ?
O3 U4 O6 152.8(2) . . ?
O3 U4 O23 86.8(3) . . ?
O3 U4 O23A 79.8(7) . . ?
O6 U4 O4 135.06(17) . . ?
O18 U4 O1 91.6(4) . . ?
O18 U4 O3 88.8(4) . . ?
O18 U4 O4 94.8(3) . . ?
O18 U4 O6 87.2(3) . . ?
O18 U4 O23 88.4(5) . . ?
O18 U4 O23A 108.0(8) . . ?
O23 U4 O4 158.6(3) . . ?
O23 U4 O6 66.2(3) . . ?
O23A U4 O4 143.3(7) . . ?
O23A U4 O6 75.9(7) . . ?
O1 U5 U5 97.53(15) . 2_576 ?
O1 U5 O4 65.64(19) . . ?
O1 U5 O5 133.9(2) . 2_576 ?
O1 U5 O25 61.5(3) . . ?
O1 U5 O25 140.1(3) . 2_576 ?
O4 U5 U5 156.87(15) . 2_576 ?
O4 U5 O25 120.9(2) . . ?
O5 U5 U5 114.23(16) 2_576 2_576 ?
O5 U5 O4 73.20(19) 2_576 . ?
O5 U5 O25 132.9(3) 2_576 . ?
O17 U5 U5 113.2(4) . 2_576 ?
O17 U5 O1 100.7(4) . . ?
O17 U5 O4 86.5(4) . . ?
O17 U5 O5 96.5(4) . 2_576 ?
O17 U5 O25 127.0(5) . . ?
O17 U5 O25 86.8(5) . 2_576 ?
O24 U5 U5 66.2(4) . 2_576 ?
O24 U5 O1 82.4(4) . . ?
O24 U5 O4 94.7(4) . . ?
O24 U5 O5 81.2(5) . 2_576 ?
O24 U5 O17 177.0(5) . . ?
O24 U5 O25 91.0(5) . 2_576 ?
O24 U5 O25 54.6(5) . . ?
O25 U5 U5 37.6(2) . 2_576 ?
O25 U5 U5 45.0(3) 2_576 2_576 ?
O25 U5 O4 154.3(3) 2_576 . ?
O25 U5 O5 83.0(3) 2_576 2_576 ?
O25 U5 O25 82.6(4) 2_576 . ?
O1 U5A U5A 98.36(17) . 2_576 ?
O1 U5A O4 67.08(19) . . ?
O1 U5A O5 138.2(2) . 2_576 ?
O1 U5A O25A 136.1(3) . 2_576 ?
O1 U5A O25A 66.5(3) . . ?
O4 U5A U5A 148.71(16) . 2_576 ?
O4 U5A O5 72.81(19) . 2_576 ?
O4 U5A O25A 117.4(3) . . ?
O5 U5A U5A 110.33(16) 2_576 2_576 ?
O5 U5A O25A 126.6(3) 2_576 . ?
O17A U5A O1 84.7(5) . . ?
O17A U5A O4 89.3(6) . . ?
O17A U5A O24A 177.2(7) . . ?
O17A U5A O25A 47.2(6) . . ?
O24A U5A O1 97.4(4) . . ?
O24A U5A O4 93.2(4) . . ?
O24A U5A O25A 132.1(5) . . ?
O25A U5A O4 156.3(3) 2_576 . ?
O25A U5A O25A 77.4(4) 2_576 . ?
C14 Si1 C26 110.1(4) . . ?
C14 Si1 C28 107.6(4) . . ?
C14 Si1 C36 107.8(3) . . ?
C28 Si1 C26 112.1(4) . . ?
C28 Si1 C36 109.9(4) . . ?
C36 Si1 C26 109.3(3) . . ?
C8 Si2 C4 113.2(4) . . ?
C8 Si2 C19 111.8(4) . . ?
C19 Si2 C4 108.4(4) . . ?
C31 Si2 C4 106.8(4) . . ?
C31 Si2 C8 106.1(4) . . ?
C31 Si2 C19 110.4(4) . . ?
U3A O1 U5A 121.6(3) . . ?
U4 O1 U3 117.4(3) . . ?
U4 O1 U3A 115.8(2) . . ?
U4 O1 U5 119.8(3) . . ?
U4 O1 U5A 122.5(3) . . ?
U5 O1 U3 111.0(3) . . ?
C53 O3 U4 156.2(8) . . ?
U5 O4 U4 104.35(19) . . ?
U5A O4 U4 103.26(18) . . ?
C33 O4 U4 124.5(4) . . ?
C33 O4 U5 129.0(5) . . ?
C33 O4 U5A 131.8(4) . . ?
U5 O5 U5A 22.23(6) 2_576 2_576 ?
C54 O5 U5 141.9(6) . 2_576 ?
C54 O5 U5A 134.0(7) . 2_576 ?
U1 O6 U3 127.2(3) 1_456 . ?
U1 O6 U4 105.3(2) 1_456 . ?
U1 O6 U1A 6.0(3) 1_456 1_456 ?
U3A O6 U4 103.1(2) . . ?
U4 O6 U3 101.22(19) . . ?
U4 O6 U1A 101.3(3) . 1_456 ?
C1 O7 U3 136.7(6) . 1_654 ?
C1 O7 U3A 138.6(6) . 1_654 ?
C1 O8 U1 139.4(6) . . ?
C1 O8 U1A 143.0(6) . . ?
C30 O9 U1 120.1(6) . 2_665 ?
C30 O9 U1A 125.8(7) . 2_665 ?
C30 O10 U2 152.5(6) . . ?
C53 O13 U2 146.8(6) . . ?
C10 O14 U2 94.0(5) . . ?
C10 O15 U2 91.3(5) . . ?
C33 O16 U2 143.8(5) . . ?
U1 O23 U4 108.9(4) 1_456 . ?
U3 O25 U5 90.2(4) . . ?
U5 O25 U3 124.0(5) 2_576 . ?
U5 O25 U5 97.4(4) 2_576 . ?
U3A O25A U5A 88.1(4) . . ?
U5A O25A U3A 129.3(5) 2_576 . ?
U5A O25A U5A 102.6(4) 2_576 . ?
C54 O27 U3 125.4(13) . . ?
C54 O27A U3A 158.4(11) . . ?
O7 C1 O8 124.5(8) . . ?
O7 C1 C23 118.3(9) . . ?
O8 C1 C23 117.1(8) . . ?
C3 C2 H2 119.6 . . ?
C7 C2 H2 119.6 . . ?
C7 C2 C3 120.7(8) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 Si2 126.1(6) . . ?
C5 C4 Si2 115.1(6) . . ?
C5 C4 C3 118.5(7) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(8) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.8(8) . . ?
C2 C7 C54 120.7(8) . . ?
C6 C7 C54 119.3(8) . . ?
C21 C8 Si2 121.1(7) . . ?
C44 C8 Si2 120.5(6) . . ?
C44 C8 C21 118.2(8) . . ?
C17 C9 C10 119.3(8) . 1_456 ?
C18 C9 C10 120.8(8) . 1_456 ?
C18 C9 C17 119.8(8) . . ?
O14 C10 C9 118.3(8) . 1_654 ?
O15 C10 O14 119.4(8) . . ?
O15 C10 C9 122.3(8) . 1_654 ?
C12 C11 C15 121.1(8) . . ?
C12 C11 C30 118.3(9) . . ?
C15 C11 C30 120.5(9) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(9) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(8) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 Si1 121.8(6) . . ?
C13 C14 C16 118.0(8) . . ?
C16 C14 Si1 120.2(7) . . ?
C11 C15 H15 120.3 . . ?
C11 C15 C16 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
C14 C16 H16 119.1 . . ?
C15 C16 C14 121.8(9) . . ?
C15 C16 H16 119.1 . . ?
C9 C17 H17 120.0 . . ?
C21 C17 C9 120.0(8) . . ?
C21 C17 H17 120.0 . . ?
C9 C18 H18 119.8 . . ?
C9 C18 C44 120.3(8) . . ?
C44 C18 H18 119.8 . . ?
C20 C19 Si2 120.5(7) . . ?
C20 C19 C46 117.1(9) . . ?
C46 C19 Si2 122.3(8) . . ?
C19 C20 H20 120.0 . . ?
C47 C20 C19 120.1(10) . . ?
C47 C20 H20 120.0 . . ?
C8 C21 H21 119.4 . . ?
C17 C21 C8 121.3(9) . . ?
C17 C21 H21 119.4 . . ?
C23 C22 H22 119.4 . . ?
C27 C22 H22 119.4 . . ?
C27 C22 C23 121.2(7) . . ?
C22 C23 C1 120.8(8) . . ?
C24 C23 C1 120.4(8) . . ?
C24 C23 C22 118.5(8) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(8) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 Si1 122.5(6) . . ?
C25 C26 C27 117.6(8) . . ?
C27 C26 Si1 119.8(6) . . ?
C22 C27 C26 120.6(8) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 Si1 122.1(8) . . ?
C39 C28 Si1 120.6(6) . . ?
C39 C28 C29 116.6(9) . . ?
C28 C29 H29 120.0 . . ?
C42 C29 C28 120.0(11) . . ?
C42 C29 H29 120.0 . . ?
O9 C30 C11 118.0(9) . . ?
O10 C30 O9 123.4(8) . . ?
O10 C30 C11 118.6(9) . . ?
C32 C31 Si2 123.4(6) . . ?
C32 C31 C45 116.6(8) . . ?
C45 C31 Si2 119.8(7) . . ?
C31 C32 H32 119.5 . . ?
C35 C32 C31 120.9(8) . . ?
C35 C32 H32 119.5 . . ?
O4 C33 C34 116.7(7) . . ?
O16 C33 O4 124.8(7) . . ?
O16 C33 C34 118.5(7) . . ?
C35 C34 C33 119.4(7) 1_554 . ?
C35 C34 C43 117.6(8) 1_554 1_554 ?
C43 C34 C33 122.9(8) 1_554 . ?
C32 C35 C34 122.0(8) . 1_556 ?
C32 C35 H35 119.0 . . ?
C34 C35 H35 119.0 1_556 . ?
C37 C36 Si1 123.7(6) 1_655 . ?
C37 C36 C38 116.3(7) 1_655 1_655 ?
C38 C36 Si1 119.9(6) 1_655 . ?
C36 C37 H37 119.3 1_455 . ?
C52 C37 C36 121.3(8) . 1_455 ?
C52 C37 H37 119.3 . . ?
C36 C38 H38 118.1 1_455 . ?
C50 C38 C36 123.9(8) . 1_455 ?
C50 C38 H38 118.1 . . ?
C28 C39 H39 118.8 . . ?
C40 C39 C28 122.4(9) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.1(11) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(11) . . ?
C42 C41 H41 119.6 . . ?
C29 C42 H42 119.6 . . ?
C41 C42 C29 120.8(12) . . ?
C41 C42 H42 119.6 . . ?
C34 C43 H43 119.8 1_556 . ?
C45 C43 C34 120.4(9) . 1_556 ?
C45 C43 H43 119.8 . . ?
C8 C44 H44 119.8 . . ?
C18 C44 C8 120.3(8) . . ?
C18 C44 H44 119.8 . . ?
C31 C45 H45 118.8 . . ?
C43 C45 C31 122.3(9) . . ?
C43 C45 H45 118.8 . . ?
C19 C46 H46 120.6 . . ?
C48 C46 C19 118.8(11) . . ?
C48 C46 H46 120.6 . . ?
C20 C47 H47 118.8 . . ?
C49 C47 C20 122.4(13) . . ?
C49 C47 H47 118.8 . . ?
C46 C48 H48 118.9 . . ?
C49 C48 C46 122.2(12) . . ?
C49 C48 H48 118.9 . . ?
C47 C49 C48 119.1(12) . . ?
C47 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C38 C50 H50 121.4 . . ?
C38 C50 C51 117.3(8) . . ?
C51 C50 H50 121.4 . . ?
C50 C51 C53 119.2(8) . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 C53 121.1(7) . . ?
C37 C52 C51 121.5(7) . . ?
C37 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
O3 C53 O13 124.9(8) . . ?
O3 C53 C51 118.3(9) . . ?
O13 C53 C51 116.8(8) . . ?
O5 C54 O27 122.6(10) . . ?
O5 C54 O27A 114.7(11) . . ?
O5 C54 C7 119.7(8) . . ?
O27 C54 C7 113.8(11) . . ?
O27A C54 C7 119.7(10) . . ?
U4 O23A U1A 105.9(10) . 1_456 ?
O6 U1A U4 39.17(16) 1_654 1_654 ?
O8 U1A U4 112.1(3) . 1_654 ?
O8 U1A O6 74.8(3) . 1_654 ?
O8 U1A O9 68.4(3) . 2_665 ?
O8 U1A O22A 137.6(6) . . ?
O9 U1A U4 165.7(5) 2_665 1_654 ?
O9 U1A O6 143.1(4) 2_665 1_654 ?
O9 U1A O22A 69.3(6) 2_665 . ?
O19 U1A U4 80.5(4) . 1_654 ?
O19 U1A O6 94.1(4) . 1_654 ?
O19 U1A O8 93.5(5) . . ?
O19 U1A O9 85.2(5) . 2_665 ?
O19 U1A O23A 81.9(8) . 1_654 ?
O19 U1A O22A 79.2(8) . . ?
O19 U1A O20A 164.8(10) . . ?
O23A U1A O8 148.8(7) 1_654 . ?
O23A U1A O22A 72.1(8) 1_654 . ?
O20A U1A O8 101.1(9) . . ?
O20A U1A O22A 87.1(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O8 C1 O7 57.9(16) . . . . ?
U1 O8 C1 C23 -124.7(8) . . . . ?
U1 O9 C30 O10 9.1(12) 2_665 . . . ?
U1 O9 C30 C11 -170.8(6) 2_665 . . . ?
U2 O10 C30 O9 114.5(12) . . . . ?
U2 O10 C30 C11 -65.6(17) . . . . ?
U2 O13 C53 O3 -9(2) . . . . ?
U2 O13 C53 C51 168.1(8) . . . . ?
U2 O14 C10 O15 -15.9(8) . . . . ?
U2 O14 C10 C9 163.4(7) . . . 1_654 ?
U2 O15 C10 O14 15.3(8) . . . . ?
U2 O15 C10 C9 -163.9(7) . . . 1_654 ?
U2 O16 C33 O4 44.7(13) . . . . ?
U2 O16 C33 C34 -135.0(7) . . . . ?
U3 O7 C1 O8 -3.1(17) 1_654 . . . ?
U3 O7 C1 C23 179.5(6) 1_654 . . . ?
U3 O27 C54 O5 66.6(18) . . . . ?
U3 O27 C54 C7 -135.7(10) . . . . ?
U3A O7 C1 O8 -23.5(17) 1_654 . . . ?
U3A O7 C1 C23 159.1(7) 1_654 . . . ?
U3A O27A C54 O5 -37(5) . . . . ?
U3A O27A C54 C7 170(3) . . . . ?
U4 O3 C53 O13 -47(2) . . . . ?
U4 O3 C53 C51 135.8(12) . . . . ?
U4 O4 C33 O16 -95.0(8) . . . . ?
U4 O4 C33 C34 84.7(8) . . . . ?
U5 O4 C33 O16 104.5(8) . . . . ?
U5 O4 C33 C34 -75.7(8) . . . . ?
U5 O5 C54 O27 -25(2) 2_576 . . . ?
U5 O5 C54 C7 178.4(8) 2_576 . . . ?
U5A O4 C33 O16 75.5(10) . . . . ?
U5A O4 C33 C34 -104.8(7) . . . . ?
U5A O5 C54 O27A 56.7(19) 2_576 . . . ?
U5A O5 C54 C7 -150.3(8) 2_576 . . . ?
Si1 C14 C16 C15 177.0(8) . . . . ?
Si1 C26 C27 C22 171.8(6) . . . . ?
Si1 C28 C29 C42 -168.5(11) . . . . ?
Si1 C28 C39 C40 172.9(8) . . . . ?
Si2 C4 C5 C6 176.8(7) . . . . ?
Si2 C8 C21 C17 -176.4(7) . . . . ?
Si2 C8 C44 C18 178.4(7) . . . . ?
Si2 C19 C20 C47 178.8(8) . . . . ?
Si2 C19 C46 C48 178.1(10) . . . . ?
Si2 C31 C32 C35 -176.5(8) . . . . ?
Si2 C31 C45 C43 178.2(11) . . . . ?
O4 C33 C34 C35 -176.5(8) . . . 1_554 ?
O4 C33 C34 C43 1.4(13) . . . 1_554 ?
O7 C1 C23 C22 -3.3(14) . . . . ?
O7 C1 C23 C24 -176.4(9) . . . . ?
O8 C1 C23 C22 179.1(9) . . . . ?
O8 C1 C23 C24 5.9(13) . . . . ?
O16 C33 C34 C35 3.3(12) . . . 1_554 ?
O16 C33 C34 C43 -178.8(10) . . . 1_554 ?
C1 C23 C24 C25 171.7(8) . . . . ?
C2 C3 C4 Si2 -177.1(7) . . . . ?
C2 C3 C4 C5 -4.0(13) . . . . ?
C2 C7 C54 O5 -175.4(11) . . . . ?
C2 C7 C54 O27 26.2(17) . . . . ?
C2 C7 C54 O27A -24(2) . . . . ?
C3 C2 C7 C6 -0.8(15) . . . . ?
C3 C2 C7 C54 -176.6(10) . . . . ?
C3 C4 C5 C6 2.9(13) . . . . ?
C4 Si2 C8 C21 -121.8(7) . . . . ?
C4 Si2 C8 C44 63.9(8) . . . . ?
C4 Si2 C19 C20 66.5(8) . . . . ?
C4 Si2 C19 C46 -110.2(8) . . . . ?
C4 Si2 C31 C32 -3.4(9) . . . . ?
C4 Si2 C31 C45 -178.6(9) . . . . ?
C4 C5 C6 C7 -0.8(14) . . . . ?
C5 C6 C7 C2 -0.3(14) . . . . ?
C5 C6 C7 C54 175.5(10) . . . . ?
C6 C7 C54 O5 8.8(17) . . . . ?
C6 C7 C54 O27 -149.6(12) . . . . ?
C6 C7 C54 O27A 160.4(15) . . . . ?
C7 C2 C3 C4 3.0(14) . . . . ?
C8 Si2 C4 C3 -14.2(9) . . . . ?
C8 Si2 C4 C5 172.5(6) . . . . ?
C8 Si2 C19 C20 -59.0(8) . . . . ?
C8 Si2 C19 C46 124.3(8) . . . . ?
C8 Si2 C31 C32 117.6(8) . . . . ?
C8 Si2 C31 C45 -57.5(10) . . . . ?
C9 C17 C21 C8 -0.4(14) . . . . ?
C9 C18 C44 C8 -3.5(14) . . . . ?
C10 C9 C17 C21 -175.6(8) 1_456 . . . ?
C10 C9 C18 C44 177.5(8) 1_456 . . . ?
C11 C12 C13 C14 0.8(12) . . . . ?
C11 C15 C16 C14 -2.2(15) . . . . ?
C12 C11 C15 C16 5.2(14) . . . . ?
C12 C11 C30 O9 163.0(8) . . . . ?
C12 C11 C30 O10 -16.9(12) . . . . ?
C12 C13 C14 Si1 -176.4(6) . . . . ?
C12 C13 C14 C16 2.1(11) . . . . ?
C13 C14 C16 C15 -1.5(13) . . . . ?
C14 Si1 C26 C25 -57.1(8) . . . . ?
C14 Si1 C26 C27 128.0(6) . . . . ?
C14 Si1 C28 C29 90.2(9) . . . . ?
C14 Si1 C28 C39 -79.8(8) . . . . ?
C14 Si1 C36 C37 -21.5(8) . . . 1_655 ?
C14 Si1 C36 C38 161.2(7) . . . 1_655 ?
C15 C11 C12 C13 -4.6(13) . . . . ?
C15 C11 C30 O9 -14.2(13) . . . . ?
C15 C11 C30 O10 165.9(8) . . . . ?
C17 C9 C18 C44 1.0(14) . . . . ?
C18 C9 C17 C21 0.9(14) . . . . ?
C19 Si2 C4 C3 -138.8(7) . . . . ?
C19 Si2 C4 C5 47.9(7) . . . . ?
C19 Si2 C8 C21 1.0(9) . . . . ?
C19 Si2 C8 C44 -173.3(7) . . . . ?
C19 Si2 C31 C32 -121.1(8) . . . . ?
C19 Si2 C31 C45 63.8(10) . . . . ?
C19 C20 C47 C49 4.1(18) . . . . ?
C19 C46 C48 C49 2(2) . . . . ?
C20 C19 C46 C48 1.4(16) . . . . ?
C20 C47 C49 C48 0(2) . . . . ?
C21 C8 C44 C18 3.9(14) . . . . ?
C22 C23 C24 C25 -1.6(13) . . . . ?
C23 C22 C27 C26 1.4(12) . . . . ?
C23 C24 C25 C26 -0.4(14) . . . . ?
C24 C25 C26 Si1 -172.1(7) . . . . ?
C24 C25 C26 C27 2.9(13) . . . . ?
C25 C26 C27 C22 -3.4(12) . . . . ?
C26 Si1 C14 C13 -9.5(7) . . . . ?
C26 Si1 C14 C16 172.1(7) . . . . ?
C26 Si1 C28 C29 -30.9(9) . . . . ?
C26 Si1 C28 C39 159.0(7) . . . . ?
C26 Si1 C36 C37 98.1(7) . . . 1_655 ?
C26 Si1 C36 C38 -79.2(8) . . . 1_655 ?
C27 C22 C23 C1 -172.1(8) . . . . ?
C27 C22 C23 C24 1.1(13) . . . . ?
C28 Si1 C14 C13 -131.8(7) . . . . ?
C28 Si1 C14 C16 49.7(8) . . . . ?
C28 Si1 C26 C25 62.6(8) . . . . ?
C28 Si1 C26 C27 -112.3(7) . . . . ?
C28 Si1 C36 C37 -138.5(7) . . . 1_655 ?
C28 Si1 C36 C38 44.2(8) . . . 1_655 ?
C28 C29 C42 C41 -6(2) . . . . ?
C28 C39 C40 C41 -2.2(17) . . . . ?
C29 C28 C39 C40 2.3(15) . . . . ?
C30 C11 C12 C13 178.2(7) . . . . ?
C30 C11 C15 C16 -177.6(8) . . . . ?
C31 Si2 C4 C3 102.3(8) . . . . ?
C31 Si2 C4 C5 -71.0(7) . . . . ?
C31 Si2 C8 C21 121.3(7) . . . . ?
C31 Si2 C8 C44 -52.9(8) . . . . ?
C31 Si2 C19 C20 -176.9(7) . . . . ?
C31 Si2 C19 C46 6.5(9) . . . . ?
C31 C32 C35 C34 0.8(16) . . . 1_556 ?
C32 C31 C45 C43 2.7(19) . . . . ?
C34 C43 C45 C31 -4(2) 1_556 . . . ?
C36 Si1 C14 C13 109.7(7) . . . . ?
C36 Si1 C14 C16 -68.8(7) . . . . ?
C36 Si1 C26 C25 -175.4(7) . . . . ?
C36 Si1 C26 C27 9.7(8) . . . . ?
C36 Si1 C28 C29 -152.6(8) . . . . ?
C36 Si1 C28 C39 37.3(8) . . . . ?
C36 C37 C52 C51 -2.1(13) 1_455 . . . ?
C36 C38 C50 C51 1.3(14) 1_455 . . . ?
C38 C50 C51 C52 -2.9(13) . . . . ?
C38 C50 C51 C53 178.8(8) . . . . ?
C39 C28 C29 C42 1.9(17) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C40 C41 C42 C29 6(3) . . . . ?
C44 C8 C21 C17 -2.0(14) . . . . ?
C45 C31 C32 C35 -1.2(16) . . . . ?
C46 C19 C20 C47 -4.4(14) . . . . ?
C46 C48 C49 C47 -3(2) . . . . ?
C50 C51 C52 C37 3.3(13) . . . . ?
C50 C51 C53 O3 -174.4(9) . . . . ?
C50 C51 C53 O13 7.9(13) . . . . ?
C52 C51 C53 O3 7.3(14) . . . . ?
C52 C51 C53 O13 -170.4(9) . . . . ?
C53 C51 C52 C37 -178.4(8) . . . . ?
U1A O8 C1 O7 50.5(18) . . . . ?
U1A O8 C1 C23 -132.1(9) . . . . ?
U1A O9 C30 O10 6.2(13) 2_665 . . . ?
U1A O9 C30 C11 -173.7(6) 2_665 . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.494
2 0 0 2.988
3 0 0 4.485
4 0 0 5.984
-4 1 0 6.458
-3 1 0 4.997
-2 1 0 3.571
-1 1 0 2.242
0 1 0 1.333
1 1 0 1.729
2 1 0 2.944
3 1 0 4.339
4 1 0 5.788
-3 2 0 5.779
-2 2 0 4.488
-1 2 0 3.374
0 2 0 2.666
1 2 0 2.702
2 2 0 3.459
3 2 0 4.594
4 2 0 5.895
-3 3 0 6.740
-2 3 0 5.578
-1 3 0 4.617
0 3 0 4.001
1 3 0 3.896
2 3 0 4.339
3 3 0 5.192
4 3 0 6.293
-2 4 0 6.760
-1 4 0 5.903
0 4 0 5.338
1 4 0 5.161
2 4 0 5.410
3 4 0 6.033
0 5 0 6.678
1 5 0 6.458
2 5 0 6.582
-3 -4 1 6.427
-2 -4 1 5.819
-1 -4 1 5.560
0 -4 1 5.697
1 -4 1 6.204
-4 -3 1 6.648
-3 -3 1 5.588
-2 -3 1 4.772
-1 -3 1 4.337
0 -3 1 4.396
1 -3 1 4.931
2 -3 1 5.814
-4 -2 1 6.222
-3 -2 1 4.973
-2 -2 1 3.907
-1 -2 1 3.207
0 -2 1 3.127
1 -2 1 3.707
2 -2 1 4.710
3 -2 1 5.927
-4 -1 1 6.067
-3 -1 1 4.670
-2 -1 1 3.366
-1 -1 1 2.309
0 -1 1 1.951
1 -1 1 2.597
2 -1 1 3.762
3 -1 1 5.104
4 -1 1 6.518
-4 0 1 6.203
-3 0 1 4.739
-2 0 1 3.310
-1 0 1 1.985
0 0 1 1.180
1 0 1 1.819
2 0 1 3.113
3 0 1 4.534
4 0 1 5.995
-4 1 1 6.614
-3 1 1 5.165
-2 1 1 3.760
-1 1 1 2.470
0 1 1 1.591
1 1 1 1.852
2 1 1 2.965
3 1 1 4.317
4 1 1 5.744
-3 2 1 5.871
-2 2 1 4.571
-1 2 1 3.438
0 2 1 2.689
1 2 1 2.666
2 2 1 3.384
3 2 1 4.503
4 2 1 5.797
-3 3 1 6.772
-2 3 1 5.588
-1 3 1 4.595
0 3 1 3.936
1 3 1 3.788
2 3 1 4.204
3 3 1 5.049
4 3 1 6.149
-2 4 1 6.721
-1 4 1 5.831
0 4 1 5.229
1 4 1 5.017
2 4 1 5.242
3 4 1 5.855
4 4 1 6.752
0 5 1 6.542
1 5 1 6.292
2 5 1 6.394
-2 -4 2 6.424
-1 -4 2 6.164
0 -4 2 6.263
1 -4 2 6.705
-3 -3 2 6.189
-2 -3 2 5.433
-1 -3 2 5.023
0 -3 2 5.043
1 -3 2 5.488
2 -3 2 6.269
-4 -2 2 6.743
-3 -2 2 5.582
-2 -2 2 4.622
-1 -2 2 4.008
0 -2 2 3.904
1 -2 2 4.346
2 -2 2 5.199
3 -2 2 6.298
-4 -1 2 6.552
-3 -1 2 5.253
-2 -1 2 4.097
-1 -1 2 3.235
0 -1 2 2.937
1 -1 2 3.354
2 -1 2 4.283
3 -1 2 5.472
4 -1 2 6.787
-4 0 2 6.631
-3 0 2 5.254
-2 0 2 3.972
-1 0 2 2.904
0 0 2 2.360
1 0 2 2.678
2 0 2 3.640
3 0 2 4.879
4 0 2 6.236
-3 1 2 5.585
-2 1 2 4.281
-1 1 2 3.156
0 1 2 2.465
1 1 2 2.580
2 1 2 3.422
3 1 2 4.609
4 1 2 5.940
5 1 2 7.340
-3 2 2 6.193
-2 2 2 4.944
-1 2 2 3.879
0 2 2 3.184
1 2 2 3.114
2 2 2 3.706
3 2 2 4.716
4 2 2 5.938
-2 3 2 5.843
-1 3 2 4.869
0 3 2 4.215
1 3 2 4.038
2 3 2 4.395
3 3 2 5.179
4 3 2 6.231
6 3 2 8.746
-1 4 2 5.997
0 4 2 5.383
1 4 2 5.147
2 4 2 5.337
3 4 2 5.914
4 4 2 6.780
0 5 2 6.618
1 5 2 6.346
2 5 2 6.423
-1 6 2 8.447
-2 -3 3 6.252
-1 -3 3 5.871
0 -3 3 5.861
1 -3 3 6.223
-3 -2 3 6.356
-2 -2 3 5.502
-1 -2 3 4.964
0 -2 3 4.848
1 -2 3 5.181
2 -2 3 5.889
-3 -1 3 6.016
-2 -1 3 5.005
-1 -1 3 4.290
0 -1 3 4.030
1 -1 3 4.307
2 -1 3 5.034
3 -1 3 6.053
-3 0 3 5.963
-2 0 3 4.837
-1 0 3 3.966
0 0 3 3.542
1 0 3 3.719
2 0 3 4.427
3 0 3 5.464
4 0 3 6.681
6 0 3 9.377
-3 1 3 6.205
-2 1 3 5.031
-1 1 3 4.076
0 1 3 3.523
1 1 3 3.561
2 1 3 4.174
3 1 3 5.162
4 1 3 6.355
-3 2 3 6.711
-2 2 3 5.549
-1 2 3 4.590
0 2 3 3.980
1 2 3 3.884
2 2 3 4.337
3 2 3 5.197
4 2 3 6.303
-2 3 3 6.314
-1 3 3 5.395
0 3 3 4.779
1 3 3 4.589
2 3 3 4.875
3 3 3 5.563
4 3 3 6.530
-1 4 3 6.382
0 4 3 5.781
1 4 3 5.533
2 4 3 5.683
3 4 3 6.202
1 5 3 6.616
2 5 3 6.665
0 -3 4 6.790
-2 -2 4 6.481
-1 -2 4 6.004
0 -2 4 5.881
1 -2 4 6.133
2 -2 4 6.719
-2 -1 4 6.010
-1 -1 4 5.399
0 -1 4 5.164
1 -1 4 5.354
2 -1 4 5.929
3 -1 4 6.794
-2 0 4 5.816
-1 0 4 5.082
0 0 4 4.725
1 0 4 4.827
2 0 4 5.362
3 0 4 6.222
-2 1 4 5.925
-1 1 4 5.107
0 1 4 4.642
1 1 4 4.637
2 1 4 5.093
3 1 4 5.904
-2 2 4 6.322
-1 2 4 5.469
0 2 4 4.934
1 2 4 4.824
2 2 4 5.166
3 2 4 5.881
-1 3 4 6.108
0 3 4 5.542
1 3 4 5.350
2 3 4 5.568
3 3 4 6.155
4 3 4 7.020
5 3 4 8.076
6 3 4 9.260
0 4 4 6.378
1 4 4 6.128
2 4 4 6.238
3 4 4 6.692
-1 -1 5 6.536
0 -1 5 6.318
1 -1 5 6.450
-1 0 5 6.225
0 0 5 5.909
1 0 5 5.965
2 0 5 6.383
-1 1 5 6.194
0 1 5 5.789
1 1 5 5.757
2 1 5 6.105
3 1 5 6.775
-1 2 5 6.447
0 2 5 5.972
1 2 5 5.855
2 2 5 6.114
3 2 5 6.707
0 3 5 6.435
1 3 5 6.245
2 3 5 6.409
-4 0 6 9.708
-1 -2 7 9.348
1 -2 7 9.330

_platon_squeeze_details          
;
TITL 1         P -1         R = 0.06
CELL   14.2639   16.2562   17.8214     76.48     81.43     73.68
SPGR P-1
# Solvent Accessible Volume =      1009
# Electrons Found in S.A.V. =       360
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.938 0.445 0.389 !       5.60 eA-3
C102 0.580 0.594 0.333 !       5.59 eA-3
C103 0.592 0.074 0.453 !       4.47 eA-3
C104 0.704 0.059 0.496 !       4.03 eA-3
Q105 0.801 0.186 0.378 !       3.90 eA-3
C106 0.545 0.056 0.501 !       3.69 eA-3
Q107 0.221 0.385 0.410 !       3.14 eA-3
Q108 0.286 0.343 0.427 !       3.11 eA-3
C109 0.748 0.470 0.392 !       2.99 eA-3
Q110 0.951 0.398 0.342 !       2.96 eA-3
C111 0.662 0.719 0.358 !       2.69 eA-3
C112 0.478 0.970 0.460 !       2.66 eA-3
Q113 0.382 0.045 0.471 !       2.59 eA-3
C114 0.403 0.045 0.315 !       2.59 eA-3
C115 0.469 0.232 0.279 !       2.44 eA-3
C116 0.526 0.979 0.400 !       2.41 eA-3
Q117 0.295 0.886 0.359 !       2.41 eA-3
C118 0.502 0.468 0.435 !       2.36 eA-3
Q119 0.238 0.681 0.255 !       2.28 eA-3
Q120 0.236 0.619 0.289 !       2.15 eA-3
C121 0.441 0.082 0.449 !       2.14 eA-3
C122 0.610 0.740 0.386 !       2.12 eA-3
C123 0.686 0.963 0.432 !       2.12 eA-3
C124 0.657 0.921 0.443 !       2.03 eA-3
Q125 0.945 0.707 0.441 !       1.99 eA-3
Q126 0.344 0.441 0.482 !       1.98 eA-3
Q127 0.201 0.467 0.413 !       1.86 eA-3
C128 0.377 0.862 0.369 !       1.85 eA-3
Q129 0.641 0.859 0.405 !       1.82 eA-3
C130 0.803 0.345 0.434 !       1.81 eA-3
Q131 0.423 0.783 0.090 !       1.81 eA-3
C132 0.429 0.168 0.238 !       1.80 eA-3
Q133 0.935 0.830 0.492 !       1.79 eA-3
Q134 0.793 0.395 0.466 !       1.79 eA-3
C135 0.534 0.754 0.393 !       1.78 eA-3
Q136 0.095 0.165 0.395 !       1.77 eA-3
C137 0.673 0.321 0.442 !       1.74 eA-3
C138 0.457 0.183 0.329 !       1.73 eA-3
C139 0.545 0.720 0.393 !       1.73 eA-3
Q140 0.063 0.578 0.404 !       1.72 eA-3
Q141 1.002 0.691 0.457 !       1.70 eA-3
C142 0.372 0.804 0.395 !       1.66 eA-3
C143 0.667 0.172 0.278 !       1.66 eA-3
Q144 0.779 0.305 0.469 !       1.66 eA-3
C145 0.514 0.314 0.455 !       1.65 eA-3
C146 0.393 0.009 0.352 !       1.59 eA-3
Q147 0.781 0.527 0.401 !       1.58 eA-3
C148 0.535 0.082 0.283 !       1.57 eA-3
Q149 0.792 0.491 0.421 !       1.57 eA-3
C150 0.440 0.942 0.392 !       1.57 eA-3
Q151 0.328 0.022 0.391 !       1.56 eA-3
Q152 0.248 0.066 0.371 !       1.52 eA-3
C153 0.643 0.089 0.347 !       1.52 eA-3
Q154 0.971 0.954 0.407 !       1.50 eA-3
C155 0.452 0.884 0.423 !       1.50 eA-3
Q156 0.653 0.446 0.438 !       1.50 eA-3
Q157 0.888 0.749 0.432 !       1.48 eA-3
Q158 0.358 0.245 0.373 !       1.42 eA-3
C159 0.394 0.746 0.459 !       1.42 eA-3
C160 0.560 0.055 0.312 !       1.41 eA-3
C161 0.765 0.206 0.233 !       1.39 eA-3
C162 0.458 0.155 0.377 !       1.39 eA-3
Q163 0.956 1.004 0.284 !       1.38 eA-3
C164 0.535 0.234 0.468 !       1.37 eA-3
C165 0.410 0.681 0.485 !       1.37 eA-3
C166 0.527 0.325 0.486 !       1.37 eA-3
Q167 0.281 0.928 0.215 !       1.37 eA-3
C168 0.439 0.826 0.469 !       1.36 eA-3
C169 0.548 0.195 0.424 !       1.36 eA-3
Q170 0.969 0.371 0.410 !       1.36 eA-3
C171 0.639 0.783 0.372 !       1.36 eA-3
Q172 0.715 0.199 0.498 !       1.35 eA-3
Q173 0.547 0.342 0.221 !       1.35 eA-3
Q174 0.816 0.643 0.456 !       1.35 eA-3
C175 0.488 0.392 0.502 !       1.35 eA-3
C176 0.578 1.000 0.428 !       1.35 eA-3
Q177 0.040 0.992 0.300 !       1.35 eA-3
Q178 0.148 0.433 0.406 !       1.33 eA-3
C179 0.373 0.810 0.459 !       1.33 eA-3
Q180 0.829 0.482 0.428 !       1.33 eA-3
Q181 0.271 0.740 0.468 !       1.33 eA-3
Q182 0.546 0.488 0.233 !       1.31 eA-3
C183 0.718 0.190 0.348 !       1.31 eA-3
C184 0.496 0.145 0.247 !       1.29 eA-3
Q185 0.125 0.108 0.125 !       1.28 eA-3
C186 0.563 0.031 0.375 !       1.27 eA-3
C187 0.702 0.249 0.370 !       1.27 eA-3
Q188 0.297 0.304 0.482 !       1.26 eA-3
Q189 0.348 0.777 0.405 !       1.26 eA-3
C190 0.647 0.090 0.374 !       1.25 eA-3
C191 0.520 0.216 0.377 !       1.25 eA-3
Q192 0.824 0.806 0.423 !       1.24 eA-3
Q193 0.030 0.636 0.429 !       1.24 eA-3
Q194 0.411 0.169 0.473 !       1.24 eA-3
C195 0.599 0.160 0.314 !       1.23 eA-3
C196 0.503 0.998 0.325 !       1.23 eA-3
Q197 0.286 0.574 0.075 !       1.22 eA-3
Q198 0.426 0.060 0.017 !       1.22 eA-3
C199 0.398 0.736 0.397 !       1.22 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.547 0.500 977 364 ' '
2 0.111 0.255 0.948 17 3 ' '
3 0.889 0.745 0.052 17 3 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc237nhj
_database_code_depnum_ccdc_archive 'CCDC 1943777'
loop_
_audit_author_name
_audit_author_address
'Liu Chao'
;CSU
China
;
_audit_update_record             
;
2020-02-19 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H12 O34 Si U6, 20(H2 O)'
_chemical_formula_sum            'C32 H52 O54 Si U6'
_chemical_formula_weight         2757.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   21.9739(6)
_cell_length_b                   21.9739(6)
_cell_length_c                   37.455(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18085.3(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5996
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.140
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    10.805
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1487 before and 0.0632 after correction. The Ratio of minimum to maximum transmission is 0.5965. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            48805
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3238
_reflns_number_total             3971
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.414
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.065
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8)
;
_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 0.66696(2) 0.43247(2) 0.47502(2) 0.02140(9) Uani 1 1 d . . . . .
U2 U 0.72897(2) 0.47897(2) 0.375000 0.02065(10) Uani 1 2 d S T P . .
Si1 Si 0.500000 0.750000 0.375000 0.0084(6) Uani 1 4 d S T P . .
O2 O 0.6721(2) 0.4221(2) 0.375000 0.0317(17) Uani 1 2 d S T P . .
O3 O 0.6541(2) 0.55234(19) 0.38982(12) 0.0278(11) Uani 1 1 d . . . . .
O3AA O 0.7860(2) 0.5360(2) 0.375000 0.0275(15) Uani 1 2 d S T P . .
O4 O 0.7121(2) 0.4937(2) 0.31578(12) 0.0269(10) Uani 1 1 d . . . . .
O5 O 0.6490(2) 0.36903(19) 0.44862(13) 0.0292(11) Uani 1 1 d . . . . .
O6 O 0.6837(2) 0.4951(2) 0.50304(12) 0.0289(11) Uani 1 1 d . . . . .
O7 O 0.6196(2) 0.4996(2) 0.43603(12) 0.0298(11) Uani 1 1 d . . . . .
O8 O 0.750000 0.3838(3) 0.500000 0.0213(14) Uani 1 2 d S T P . .
O9 O 0.37407(19) 0.6226(2) 0.47390(13) 0.0356(13) Uani 1 1 d . . . . .
O10 O 0.4368(2) 0.5628(2) 0.50244(13) 0.0333(12) Uani 1 1 d . . . . .
C1 C 0.4257(3) 0.5989(3) 0.47730(19) 0.0301(16) Uani 1 1 d . . . . .
C2 C 0.4749(3) 0.6141(3) 0.45058(17) 0.0220(14) Uani 1 1 d . . . . .
C3 C 0.4688(3) 0.6662(3) 0.42921(16) 0.0196(14) Uani 1 1 d . . . . .
H3 H 0.434482 0.691951 0.432260 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5123(3) 0.6807(3) 0.40361(15) 0.0143(12) Uani 1 1 d . . . . .
C5 C 0.6159(3) 0.5438(3) 0.41502(16) 0.0204(14) Uani 1 1 d . . . . .
C6 C 0.5227(3) 0.5754(3) 0.44587(17) 0.0194(14) Uani 1 1 d . . . . .
H6 H 0.526729 0.540178 0.460402 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5648(3) 0.5878(3) 0.42002(16) 0.0171(13) Uani 1 1 d . . . . .
C8 C 0.5610(2) 0.6401(2) 0.39923(16) 0.0142(12) Uani 1 1 d . . . . .
H8 H 0.591543 0.648401 0.381965 0.017 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 O4 2.368(4) 7_545 ?
U1 O5 1.754(5) . ?
U1 O6 1.769(5) . ?
U1 O7 2.322(4) . ?
U1 O8 2.313(3) . ?
U1 O9 2.437(4) 17_666 ?
U1 O10 2.434(4) 17_666 ?
U2 O2 1.766(6) . ?
U2 O3 2.369(4) . ?
U2 O3 2.369(4) 7_545 ?
U2 O3AA 1.774(6) . ?
U2 O4 2.272(4) . ?
U2 O4 2.272(4) 7_545 ?
Si1 C4 1.882(6) . ?
Si1 C4 1.882(6) 10_564 ?
Si1 C4 1.882(6) 19_576 ?
Si1 C4 1.882(6) 28_656 ?
O3 C5 1.277(7) . ?
O7 C5 1.253(7) . ?
O9 C1 1.255(8) . ?
O10 C1 1.256(8) . ?
C1 C2 1.510(8) . ?
C2 C3 1.402(8) . ?
C2 C6 1.365(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C4 C8 1.402(7) . ?
C5 C7 1.493(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(8) . ?
C7 C8 1.391(8) . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 U1 O9 155.08(15) 7_545 17_666 ?
O4 U1 O10 151.62(15) 7_545 17_666 ?
O5 U1 O4 90.87(18) . 7_545 ?
O5 U1 O6 177.8(2) . . ?
O5 U1 O7 92.82(19) . . ?
O5 U1 O8 92.18(18) . . ?
O5 U1 O9 87.97(19) . 17_666 ?
O5 U1 O10 91.07(19) . 17_666 ?
O6 U1 O4 91.18(18) . 7_545 ?
O6 U1 O7 88.43(19) . . ?
O6 U1 O8 87.45(18) . . ?
O6 U1 O9 89.86(19) . 17_666 ?
O6 U1 O10 87.47(18) . 17_666 ?
O7 U1 O4 74.87(15) . 7_545 ?
O7 U1 O9 130.04(14) . 17_666 ?
O7 U1 O10 76.75(15) . 17_666 ?
O8 U1 O4 79.99(12) . 7_545 ?
O8 U1 O7 154.42(13) . . ?
O8 U1 O9 75.19(11) . 17_666 ?
O8 U1 O10 128.22(11) . 17_666 ?
O10 U1 O9 53.30(14) 17_666 17_666 ?
O2 U2 O3 89.44(11) . . ?
O2 U2 O3 89.43(11) . 7_545 ?
O2 U2 O3AA 180.0 . . ?
O2 U2 O4 89.17(11) . . ?
O2 U2 O4 89.17(11) . 7_545 ?
O3 U2 O3 178.9(2) 7_545 . ?
O3AA U2 O3 90.56(11) . . ?
O3AA U2 O3 90.57(11) . 7_545 ?
O3AA U2 O4 90.83(11) . 7_545 ?
O3AA U2 O4 90.83(11) . . ?
O4 U2 O3 91.02(16) 7_545 7_545 ?
O4 U2 O3 91.03(16) . . ?
O4 U2 O3 88.96(16) 7_545 . ?
O4 U2 O3 88.96(16) . 7_545 ?
O4 U2 O4 178.3(2) 7_545 . ?
C4 Si1 C4 110.6(3) 10_564 . ?
C4 Si1 C4 108.91(17) 19_576 . ?
C4 Si1 C4 108.91(17) 19_576 10_564 ?
C4 Si1 C4 108.91(17) 28_656 . ?
C4 Si1 C4 108.91(17) 10_564 28_656 ?
C4 Si1 C4 110.6(3) 19_576 28_656 ?
C5 O3 U2 122.0(4) . . ?
U2 O4 U1 124.97(19) . 7_545 ?
C5 O7 U1 156.4(4) . . ?
U1 O8 U1 124.9(2) 5_656 . ?
C1 O9 U1 92.8(4) . 17_666 ?
C1 O10 U1 92.9(4) . 17_666 ?
O9 C1 U1 60.6(3) . 17_666 ?
O9 C1 O10 120.9(6) . . ?
O9 C1 C2 119.2(6) . . ?
O10 C1 U1 60.4(3) . 17_666 ?
O10 C1 C2 119.9(6) . . ?
C2 C1 U1 177.9(5) . 17_666 ?
C3 C2 C1 119.4(5) . . ?
C6 C2 C1 119.9(6) . . ?
C6 C2 C3 120.6(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 Si1 118.6(4) . . ?
C3 C4 C8 117.4(5) . . ?
C8 C4 Si1 123.9(4) . . ?
O3 C5 C7 119.4(5) . . ?
O7 C5 O3 122.4(5) . . ?
O7 C5 C7 118.1(5) . . ?
C2 C6 H6 120.4 . . ?
C2 C6 C7 119.3(5) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C5 118.0(5) . . ?
C6 C7 C8 121.3(5) . . ?
C8 C7 C5 120.7(5) . . ?
C4 C8 H8 119.8 . . ?
C7 C8 C4 120.4(5) . . ?
C7 C8 H8 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O7 C5 O3 47.7(14) . . . . ?
U1 O7 C5 C7 -132.2(9) . . . . ?
U1 O9 C1 O10 -2.1(7) 17_666 . . . ?
U1 O9 C1 C2 177.6(6) 17_666 . . . ?
U1 O10 C1 O9 2.1(7) 17_666 . . . ?
U1 O10 C1 C2 -177.6(6) 17_666 . . . ?
U2 O3 C5 O7 8.1(9) . . . . ?
U2 O3 C5 C7 -172.0(4) . . . . ?
Si1 C4 C8 C7 -175.9(4) . . . . ?
O3 C5 C7 C6 176.2(6) . . . . ?
O3 C5 C7 C8 -4.7(9) . . . . ?
O7 C5 C7 C6 -3.9(9) . . . . ?
O7 C5 C7 C8 175.2(6) . . . . ?
O9 C1 C2 C3 18.4(10) . . . . ?
O9 C1 C2 C6 -157.5(7) . . . . ?
O10 C1 C2 C3 -161.9(6) . . . . ?
O10 C1 C2 C6 22.2(10) . . . . ?
C1 C2 C3 C4 -178.1(6) . . . . ?
C1 C2 C6 C7 175.9(6) . . . . ?
C2 C3 C4 Si1 178.2(5) . . . . ?
C2 C3 C4 C8 2.2(9) . . . . ?
C2 C6 C7 C5 -178.7(6) . . . . ?
C2 C6 C7 C8 2.2(9) . . . . ?
C3 C2 C6 C7 -0.1(9) . . . . ?
C3 C4 C8 C7 -0.1(9) . . . . ?
C4 Si1 C4 C3 -64.9(4) 19_576 . . . ?
C4 Si1 C4 C3 174.4(5) 28_656 . . . ?
C4 Si1 C4 C3 54.7(4) 10_564 . . . ?
C4 Si1 C4 C8 -9.9(5) 28_656 . . . ?
C4 Si1 C4 C8 110.8(6) 19_576 . . . ?
C4 Si1 C4 C8 -129.6(6) 10_564 . . . ?
C5 C7 C8 C4 178.9(5) . . . . ?
C6 C2 C3 C4 -2.2(10) . . . . ?
C6 C7 C8 C4 -2.1(9) . . . . ?

_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 -0.836 -0.709 -0.523 5203.4 1575.8 ?
2 -0.879 -0.475 -0.198 5203.4 1470.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
