# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1966628'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT356_1                   
;
PROBLEM: Short X-BH3 distance B1 - H1A . 0.99 Ang
RESPONSE: The B-H atoms have been properly placed according to the electron density difference map.
;
# end Validation Reply Form

_audit_creation_date             2019-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C16 H48 B3 Si4 U, C16 H31 Na O8'
_chemical_formula_sum            'C32 H79 B3 Na O8 Si4 U'
_chemical_formula_weight         997.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B3 C34 Na1 O8 Si4 U1 H32 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.3922(2)
_cell_length_b                   14.5028(2)
_cell_length_c                   20.3353(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.8680(10)
_cell_angle_gamma                90
_cell_volume                     4853.67(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11683
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.1830
_cell_measurement_theta_min      4.0580
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    10.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light bronze'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.817
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  56.00   1.00   12.50    --   36.75 -38.00 120.00   88
  2  ω    -31.00  63.00   1.00   12.50    --   36.75 -77.00  30.00   94
  3  ω     35.00 109.00   1.00   12.50    --   36.75 178.00  60.00   74
  4  ω     36.00 145.00   1.00   25.00    --  107.00 -15.00 -90.00  109
  5  ω     38.00  84.00   1.00   25.00    --  107.00 -95.00 -60.00   46
  6  ω     39.00 124.00   1.00   25.00    --  107.00 -45.00  90.00   85
  7  ω     40.00 125.00   1.00   25.00    --  107.00 -61.00  30.00   85
  8  ω     39.00 124.00   1.00   25.00    --  107.00 -45.00 -90.00   85
  9  ω     36.00 145.00   1.00   25.00    --  107.00 -15.00  60.00  109
 10  ω     86.00 177.00   1.00   25.00    --  107.00  30.00 -60.00   91
 11  ω     10.00 104.00   1.00   12.50    --   36.75  77.00-120.00   94
 12  ω     10.00 104.00   1.00   12.50    --   36.75  77.00  90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0284733000
_diffrn_orient_matrix_UB_12      0.0483643000
_diffrn_orient_matrix_UB_13      0.0555321000
_diffrn_orient_matrix_UB_21      0.0667315000
_diffrn_orient_matrix_UB_22      -0.0503447000
_diffrn_orient_matrix_UB_23      0.0576814000
_diffrn_orient_matrix_UB_31      0.0590990000
_diffrn_orient_matrix_UB_32      0.0800062000
_diffrn_orient_matrix_UB_33      0.0026085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8191
_reflns_number_total             9180
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.059
_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)+(0.0529P)²+6.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A-C17A
 1.55 with sigma of 0.02
 C19A-C20A
 1.55 with sigma of 0.02
 C22A-C21A
 1.55 with sigma of 0.02
 C24A-C23A
 1.55 with sigma of 0.02
 O7-C17A
 1.42 with sigma of 0.02
 O7-C24A
 1.42 with sigma of 0.02
 O8-C23A
 1.42 with sigma of 0.02
 O8-C22A
 1.42 with sigma of 0.02
 O5-C21A
 1.42 with sigma of 0.02
 O5-C20A
 1.42 with sigma of 0.02
 O6-C18A
 1.42 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 C18A-C17A \\sim C18B-C17B
 with sigma of 0.02
 C19A-C20A \\sim C19B-C20B
 with sigma of 0.02
 C24A-C23A \\sim C24B-C23B
 with sigma of 0.02
 O7-C17A \\sim O7-C17B
 with sigma of 0.02
 O7-C24A \\sim O7-C24B
 with sigma of 0.02
 O8-C23A \\sim O8-C23B
 with sigma of 0.02
 O8-C22A \\sim O8-C22B
 with sigma of 0.02
 O6-C18A \\sim O6-C18B
 with sigma of 0.02
 C19B-C18B \\sim C19A-C18A
 with sigma of 0.02
 O5-C21A \\sim O5-C21B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 C21A-C20A \\sim C21B-C20B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) = Uanis(C20B)
Uanis(C19A) = Uanis(C18A)
Uanis(C19B) = Uanis(C18B)
Uanis(C18A) = Uanis(C17A)
Uanis(C18B) = Uanis(C17B)
Uanis(C18A) = Uanis(C24A)
Uanis(C18B) = Uanis(C24B)
Uanis(C23B) = Uanis(C23A)
Uanis(C19A) = Uanis(C20A)
Uanis(C19A) = Uanis(C22A)
Uanis(C19B) = Uanis(C22B)
Uanis(C21B) = Uanis(C21A)
4. Others
 Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=
 Sof(H21C)=Sof(H21D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C23B)=Sof(H23C)=
 Sof(H23D)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=
 Sof(H21A)=Sof(H21B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C23A)=Sof(H23A)=
 Sof(H23B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C17A)=Sof(H17A)=Sof(H17B)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C25(H25A,H25B), C30(H30A,
 H30B), C31(H31A,H31B), C26(H26A,H26B), C22A(H22A,H22B), C20A(H20A,H20B),
 C21A(H21A,H21B), C19A(H19A,H19B), C23A(H23A,H23B), C18A(H18A,H18B), C17A(H17A,
 H17B), C24A(H24A,H24B), C22B(H22C,H22D), C20B(H20C,H20D), C21B(H21C,H21D),
 C19B(H19C,H19D), C23B(H23C,H23D), C18B(H18C,H18D), C17B(H17C,H17D), C24B(H24C,
 H24D)
5.b Aromatic/amide H refined with riding coordinates:
 C32(H32)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C),
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C),
  C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.41013(2) 0.36998(2) 0.61121(2) 0.02005(6) Uani 1 1 d . . . . .
Si2 Si 0.21442(8) 0.21572(10) 0.53947(7) 0.0288(3) Uani 1 1 d . . . . .
Si1 Si 0.26342(8) 0.33365(10) 0.72616(7) 0.0293(3) Uani 1 1 d . . . . .
Si4 Si 0.48398(8) 0.22072(10) 0.78715(7) 0.0281(3) Uani 1 1 d . . . . .
Si3 Si 0.43563(9) 0.09895(10) 0.59966(8) 0.0326(3) Uani 1 1 d . . . . .
Na1 Na 0.83978(10) 0.25147(12) 0.63474(9) 0.0250(4) Uani 1 1 d . . . . .
O3 O 0.7670(2) 0.1453(3) 0.6878(2) 0.0406(9) Uani 1 1 d . . . . .
O1 O 0.9839(2) 0.2456(3) 0.7058(2) 0.0456(10) Uani 1 1 d . . . . .
O2 O 0.8927(2) 0.0964(3) 0.6356(2) 0.0415(9) Uani 1 1 d . . . . .
O5 O 0.7294(3) 0.2022(3) 0.5280(2) 0.0639(15) Uani 1 1 d D . . . .
O4 O 0.8599(3) 0.2964(3) 0.7573(2) 0.0424(9) Uani 1 1 d . . . . .
O8 O 0.8856(3) 0.2591(3) 0.5326(2) 0.0586(13) Uani 1 1 d D . . . .
O6 O 0.7255(3) 0.3516(4) 0.6108(2) 0.0617(15) Uani 1 1 d D . . . .
O7 O 0.8783(3) 0.4100(4) 0.6163(2) 0.0654(15) Uani 1 1 d D . . . .
C3 C 0.3110(3) 0.2422(3) 0.6091(2) 0.0253(10) Uani 1 1 d . . . . .
C1 C 0.4100(3) 0.2446(3) 0.6995(2) 0.0229(9) Uani 1 1 d . . . . .
C2 C 0.3923(3) 0.2004(3) 0.6313(2) 0.0234(9) Uani 1 1 d . . . . .
C5 C 0.2483(3) 0.2392(4) 0.7836(3) 0.0347(12) Uani 1 1 d . . . . .
H5A H 0.2244 0.1854 0.7553 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.2117 0.2607 0.8083 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.3008 0.2223 0.8174 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.7951(4) 0.2553(4) 0.7765(3) 0.0406(13) Uani 1 1 d . . . . .
H27A H 0.7435 0.2869 0.7513 0.049 Uiso 1 1 calc R . . . .
H27B H 0.8056 0.2645 0.8269 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3290(3) 0.2862(3) 0.6777(2) 0.0248(10) Uani 1 1 d . . . . .
C28 C 0.7858(4) 0.1531(4) 0.7604(3) 0.0417(14) Uani 1 1 d . . . . .
H28A H 0.8370 0.1201 0.7847 0.050 Uiso 1 1 calc R . . . .
H28B H 0.7417 0.1267 0.7754 0.050 Uiso 1 1 calc R . . . .
C29 C 0.7772(3) 0.0537(4) 0.6650(3) 0.0395(13) Uani 1 1 d . . . . .
H29A H 0.7454 0.0473 0.6151 0.047 Uiso 1 1 calc R . . . .
H29B H 0.7560 0.0085 0.6913 0.047 Uiso 1 1 calc R . . . .
C25 C 0.9979(4) 0.3014(5) 0.7668(3) 0.0455(14) Uani 1 1 d . . . . .
H25A H 0.9930 0.3673 0.7532 0.055 Uiso 1 1 calc R . . . .
H25B H 1.0539 0.2909 0.7983 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5934(3) 0.2222(4) 0.7920(3) 0.0365(12) Uani 1 1 d . . . . .
H10A H 0.5992 0.1921 0.7508 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.6260 0.1892 0.8338 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.6122 0.2862 0.7941 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.8661(4) 0.0330(4) 0.6756(3) 0.0475(15) Uani 1 1 d . . . . .
H30A H 0.8986 0.0392 0.7253 0.057 Uiso 1 1 calc R . . . .
H30B H 0.8721 -0.0308 0.6605 0.057 Uiso 1 1 calc R . . . .
C16 C 0.1545(3) 0.3215(4) 0.5031(3) 0.0399(13) Uani 1 1 d . . . . .
H16A H 0.1654 0.3690 0.5392 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.0965 0.3065 0.4870 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.1703 0.3444 0.4640 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.3019(4) 0.4388(4) 0.7807(3) 0.0411(13) Uani 1 1 d . . . . .
H7A H 0.2757 0.4434 0.8166 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.2893 0.4938 0.7512 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.3609 0.4339 0.8028 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.3733(4) -0.0044(4) 0.6051(4) 0.0491(15) Uani 1 1 d . . . . .
H12A H 0.3767 -0.0146 0.6536 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.3941 -0.0587 0.5876 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.3166 0.0062 0.5769 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.9794(4) 0.1013(5) 0.6541(4) 0.0499(16) Uani 1 1 d . . . . .
H31A H 0.9938 0.1288 0.6151 0.060 Uiso 1 1 calc R . . . .
H31B H 1.0021 0.0381 0.6616 0.060 Uiso 1 1 calc R . . . .
C8 C 0.4772(3) 0.3072(4) 0.8530(3) 0.0358(12) Uani 1 1 d . . . . .
H8A H 0.4900 0.3686 0.8393 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.5161 0.2912 0.8985 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.4221 0.3072 0.8559 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.5437(4) 0.0704(4) 0.6537(3) 0.0463(15) Uani 1 1 d . . . . .
H11A H 0.5800 0.1197 0.6489 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.5598 0.0121 0.6377 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.5472 0.0646 0.7026 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.1516(4) 0.1370(4) 0.5740(4) 0.0518(18) Uani 1 1 d . . . . .
H15A H 0.1806 0.0786 0.5884 0.078 Uiso 1 1 calc GR . . . .
H15B H 0.0996 0.1251 0.5377 0.078 Uiso 1 1 calc GR . . . .
H15C H 0.1416 0.1659 0.6141 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.4607(4) 0.1053(4) 0.8171(3) 0.0449(14) Uani 1 1 d . . . . .
H9A H 0.4030 0.1024 0.8129 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.4938 0.0959 0.8657 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.4730 0.0570 0.7883 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.4372(4) 0.1079(4) 0.5082(3) 0.0490(16) Uani 1 1 d . . . . .
H13A H 0.3898 0.1430 0.4802 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.4358 0.0460 0.4886 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.4870 0.1395 0.5080 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.2281(4) 0.1556(5) 0.4630(3) 0.0499(16) Uani 1 1 d . . . . .
H14A H 0.2580 0.1958 0.4409 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.1748 0.1410 0.4295 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.2588 0.0985 0.4783 0.075 Uiso 1 1 calc GR . . . .
C6 C 0.1604(4) 0.3685(4) 0.6689(3) 0.0455(16) Uani 1 1 d . . . . .
H6A H 0.1351 0.3171 0.6383 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.1651 0.4218 0.6408 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.1267 0.3850 0.6976 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.9383(4) 0.2798(5) 0.8047(3) 0.0538(17) Uani 1 1 d . . . . .
H26A H 0.9436 0.2146 0.8199 0.065 Uiso 1 1 calc R . . . .
H26B H 0.9486 0.3198 0.8461 0.065 Uiso 1 1 calc R . . . .
B3 B 0.3437(4) 0.5248(4) 0.6248(4) 0.0384(14) Uani 1 1 d . . . . .
B2 B 0.5615(4) 0.3989(5) 0.6722(3) 0.0341(13) Uani 1 1 d . . . . .
C32 C 1.0176(4) 0.1578(5) 0.7189(4) 0.0555(18) Uani 1 1 d . . . . .
H32 H 1.0570 0.1372 0.7607 0.067 Uiso 1 1 calc R . . . .
B1 B 0.3961(5) 0.3650(5) 0.4810(3) 0.0425(17) Uani 1 1 d . . . . .
C22A C 0.8369(9) 0.2566(12) 0.4651(6) 0.0432(15) Uani 0.359(5) 1 d D . P A 1
H22A H 0.8656 0.2364 0.4327 0.052 Uiso 0.359(5) 1 calc R . P A 1
H22B H 0.8074 0.3150 0.4491 0.052 Uiso 0.359(5) 1 calc R . P A 1
C20A C 0.6731(9) 0.2570(11) 0.4916(7) 0.0432(15) Uani 0.359(5) 1 d D . P A 1
H20A H 0.6274 0.2241 0.4577 0.052 Uiso 0.359(5) 1 calc R . P A 1
H20B H 0.6940 0.3063 0.4683 0.052 Uiso 0.359(5) 1 calc R . P A 1
C21A C 0.7832(9) 0.1802(10) 0.4812(8) 0.0376(17) Uani 0.359(5) 1 d D . P A 1
H21A H 0.8195 0.1284 0.5032 0.045 Uiso 0.359(5) 1 calc R . P A 1
H21B H 0.7464 0.1573 0.4361 0.045 Uiso 0.359(5) 1 calc R . P A 1
C19A C 0.6527(11) 0.2911(13) 0.5549(8) 0.0432(15) Uani 0.359(5) 1 d D . P A 1
H19A H 0.6400 0.2372 0.5794 0.052 Uiso 0.359(5) 1 calc R . P A 1
H19B H 0.6032 0.3297 0.5387 0.052 Uiso 0.359(5) 1 calc R . P A 1
C23A C 0.9334(9) 0.3503(9) 0.5467(9) 0.044(2) Uani 0.359(5) 1 d D . P A 1
H23A H 0.9559 0.3609 0.5084 0.053 Uiso 0.359(5) 1 calc R . P A 1
H23B H 0.9799 0.3433 0.5900 0.053 Uiso 0.359(5) 1 calc R . P A 1
C18A C 0.7162(8) 0.4376(9) 0.5829(8) 0.0432(15) Uani 0.359(5) 1 d D . P A 1
H18A H 0.6754 0.4753 0.5951 0.052 Uiso 0.359(5) 1 calc R . P A 1
H18B H 0.7060 0.4381 0.5321 0.052 Uiso 0.359(5) 1 calc R . P A 1
C17A C 0.8057(7) 0.4613(12) 0.6264(9) 0.0432(15) Uani 0.359(5) 1 d D . P A 1
H17A H 0.8137 0.5276 0.6190 0.052 Uiso 0.359(5) 1 calc R . P A 1
H17B H 0.8101 0.4542 0.6759 0.052 Uiso 0.359(5) 1 calc R . P A 1
C24A C 0.8838(10) 0.4381(11) 0.5538(7) 0.0432(15) Uani 0.359(5) 1 d D . P A 1
H24A H 0.9148 0.4962 0.5569 0.052 Uiso 0.359(5) 1 calc R . P A 1
H24B H 0.8304 0.4427 0.5169 0.052 Uiso 0.359(5) 1 calc R . P A 1
C22B C 0.8262(6) 0.1975(7) 0.4793(5) 0.0461(12) Uani 0.641(5) 1 d D . P A 2
H22C H 0.8349 0.1329 0.4959 0.055 Uiso 0.641(5) 1 calc R . P A 2
H22D H 0.8387 0.2009 0.4352 0.055 Uiso 0.641(5) 1 calc R . P A 2
C20B C 0.6521(6) 0.2519(7) 0.5338(5) 0.0432(15) Uani 0.641(5) 1 d D . P A 2
H20C H 0.6070 0.2440 0.4896 0.052 Uiso 0.641(5) 1 calc R . P A 2
H20D H 0.6357 0.2226 0.5711 0.052 Uiso 0.641(5) 1 calc R . P A 2
C21B C 0.7358(5) 0.2218(6) 0.4644(4) 0.0376(17) Uani 0.641(5) 1 d D . P A 2
H21C H 0.7246 0.2875 0.4519 0.045 Uiso 0.641(5) 1 calc R . P A 2
H21D H 0.6997 0.1824 0.4274 0.045 Uiso 0.641(5) 1 calc R . P A 2
C19B C 0.6660(7) 0.3540(7) 0.5492(5) 0.0461(12) Uani 0.641(5) 1 d D . P A 2
H19C H 0.6838 0.3856 0.5135 0.055 Uiso 0.641(5) 1 calc R . P A 2
H19D H 0.6167 0.3845 0.5528 0.055 Uiso 0.641(5) 1 calc R . P A 2
C23B C 0.8899(6) 0.3442(7) 0.5026(5) 0.044(2) Uani 0.641(5) 1 d D . P A 2
H23C H 0.8354 0.3675 0.4753 0.053 Uiso 0.641(5) 1 calc R . P A 2
H23D H 0.9247 0.3417 0.4725 0.053 Uiso 0.641(5) 1 calc R . P A 2
C18B C 0.7612(7) 0.4462(7) 0.6302(5) 0.0461(12) Uani 0.641(5) 1 d D . P A 2
H18C H 0.7905 0.4474 0.6808 0.055 Uiso 0.641(5) 1 calc R . P A 2
H18D H 0.7162 0.4913 0.6205 0.055 Uiso 0.641(5) 1 calc R . P A 2
C17B C 0.8193(6) 0.4768(7) 0.5923(5) 0.0461(12) Uani 0.641(5) 1 d D . P A 2
H17C H 0.7938 0.4741 0.5412 0.055 Uiso 0.641(5) 1 calc R . P A 2
H17D H 0.8408 0.5395 0.6062 0.055 Uiso 0.641(5) 1 calc R . P A 2
C24B C 0.9286(6) 0.4021(7) 0.5678(5) 0.0461(12) Uani 0.641(5) 1 d D . P A 2
H24C H 0.9819 0.3748 0.5939 0.055 Uiso 0.641(5) 1 calc R . P A 2
H24D H 0.9387 0.4649 0.5534 0.055 Uiso 0.641(5) 1 calc R . P A 2
H2A H 0.525(3) 0.401(3) 0.703(2) 0.014(11) Uiso 1 1 d . . . . .
H2B H 0.553(3) 0.333(4) 0.645(3) 0.021(13) Uiso 1 1 d . . . . .
H3A H 0.389(3) 0.536(4) 0.594(3) 0.035(15) Uiso 1 1 d . . . . .
H2C H 0.534(3) 0.458(3) 0.628(2) 0.018(12) Uiso 1 1 d . . . . .
H3B H 0.296(3) 0.468(4) 0.601(3) 0.025(13) Uiso 1 1 d . . . . .
H3C H 0.379(3) 0.486(3) 0.675(3) 0.023(13) Uiso 1 1 d . . . . .
H1A H 0.395(4) 0.363(4) 0.432(3) 0.044(18) Uiso 1 1 d . . . . .
H1B H 0.346(5) 0.357(4) 0.498(4) 0.06(2) Uiso 1 1 d . . . . .
H1C H 0.443(4) 0.311(4) 0.515(3) 0.034(15) Uiso 1 1 d . . . . .
H1D H 0.437(4) 0.436(4) 0.511(3) 0.037(16) Uiso 1 1 d . . . . .
H2D H 0.636(4) 0.409(4) 0.702(3) 0.046(17) Uiso 1 1 d . . . . .
H3D H 0.310(4) 0.588(4) 0.631(3) 0.044(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 C3 2.523(5) . ?
U1 C1 2.557(5) . ?
U1 C2 2.528(5) . ?
U1 C4 2.554(4) . ?
U1 B3 2.581(7) . ?
U1 B2 2.556(6) . ?
U1 B1 2.581(6) . ?
U1 H2A 2.29(5) . ?
U1 H2B 2.41(5) . ?
U1 H3A 2.44(6) . ?
U1 H2C 2.43(5) . ?
U1 H3B 2.40(5) . ?
U1 H3C 2.29(5) . ?
U1 H1B 2.22(7) . ?
U1 H1C 2.37(5) . ?
U1 H1D 2.43(5) . ?
Si2 C3 1.853(5) . ?
Si2 C16 1.867(6) . ?
Si2 C15 1.868(6) . ?
Si2 C14 1.864(6) . ?
Si1 C5 1.873(5) . ?
Si1 C4 1.864(5) . ?
Si1 C7 1.877(6) . ?
Si1 C6 1.864(6) . ?
Si4 C1 1.862(5) . ?
Si4 C10 1.873(5) . ?
Si4 C8 1.866(6) . ?
Si4 C9 1.870(6) . ?
Si3 C2 1.860(5) . ?
Si3 C12 1.873(6) . ?
Si3 C11 1.891(6) . ?
Si3 C13 1.874(6) . ?
Na1 O3 2.454(4) . ?
Na1 O1 2.457(4) . ?
Na1 O2 2.428(4) . ?
Na1 O5 2.492(5) . ?
Na1 O4 2.490(4) . ?
Na1 O8 2.455(4) . ?
Na1 O6 2.381(4) . ?
Na1 O7 2.457(5) . ?
Na1 C17A 3.094(17) . ?
Na1 C18B 3.125(10) . ?
O3 C28 1.410(7) . ?
O3 C29 1.436(7) . ?
O1 C25 1.434(7) . ?
O1 C32 1.391(8) . ?
O2 C30 1.401(7) . ?
O2 C31 1.433(7) . ?
O5 C20A 1.292(12) . ?
O5 C21A 1.568(11) . ?
O5 C20B 1.564(11) . ?
O5 C21B 1.364(8) . ?
O4 C27 1.436(7) . ?
O4 C26 1.413(7) . ?
O8 C22A 1.360(11) . ?
O8 C23A 1.538(12) . ?
O8 C22B 1.522(11) . ?
O8 C23B 1.390(9) . ?
O6 C19A 1.654(17) . ?
O6 C18A 1.358(11) . ?
O6 C19B 1.343(11) . ?
O6 C18B 1.504(10) . ?
O7 C17A 1.534(12) . ?
O7 C24A 1.369(11) . ?
O7 C17B 1.381(10) . ?
O7 C24B 1.520(10) . ?
C3 C2 1.470(7) . ?
C3 C4 1.472(6) . ?
C1 C2 1.468(6) . ?
C1 C4 1.463(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.515(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.511(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
B3 H3A 1.16(5) . ?
B3 H3B 1.16(5) . ?
B3 H3C 1.16(5) . ?
B3 H3D 1.12(6) . ?
B2 H2A 1.02(5) . ?
B2 H2B 1.09(5) . ?
B2 H2C 1.23(5) . ?
B2 H2D 1.25(6) . ?
C32 H32 0.9500 . ?
B1 H1A 0.98(7) . ?
B1 H1B 1.04(7) . ?
B1 H1C 1.18(6) . ?
B1 H1D 1.28(6) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C21A 1.551(12) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C19A 1.522(13) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.571(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C17A 1.561(12) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C21B 1.542(12) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C19B 1.516(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.530(12) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C17B 1.522(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 U1 C1 48.19(15) . . ?
C3 U1 C2 33.83(15) . . ?
C3 U1 C4 33.71(14) . . ?
C3 U1 B3 108.30(19) . . ?
C3 U1 B2 136.06(19) . . ?
C3 U1 B1 97.2(2) . . ?
C3 U1 H2A 124.7(12) . . ?
C3 U1 H2B 118.2(12) . . ?
C3 U1 H3A 130.6(13) . . ?
C3 U1 H2C 163.4(12) . . ?
C3 U1 H3B 83.8(13) . . ?
C3 U1 H3C 105.4(13) . . ?
C3 U1 H1B 79.1(18) . . ?
C3 U1 H1C 93.9(14) . . ?
C3 U1 H1D 126.2(14) . . ?
C1 U1 B3 116.21(18) . . ?
C1 U1 B1 132.84(19) . . ?
C1 U1 H2A 76.5(12) . . ?
C1 U1 H2B 82.6(12) . . ?
C1 U1 H3A 139.9(12) . . ?
C1 U1 H2C 118.6(12) . . ?
C1 U1 H3B 107.1(12) . . ?
C1 U1 H3C 94.0(13) . . ?
C1 U1 H1B 123.8(17) . . ?
C1 U1 H1C 112.3(14) . . ?
C1 U1 H1D 155.9(14) . . ?
C2 U1 C1 33.56(14) . . ?
C2 U1 C4 48.28(15) . . ?
C2 U1 B3 138.31(18) . . ?
C2 U1 B2 104.01(19) . . ?
C2 U1 B1 99.37(19) . . ?
C2 U1 H2A 100.3(12) . . ?
C2 U1 H2B 84.4(12) . . ?
C2 U1 H3A 163.8(13) . . ?
C2 U1 H2C 129.7(12) . . ?
C2 U1 H3B 116.7(13) . . ?
C2 U1 H3C 124.0(13) . . ?
C2 U1 H1B 92.3(17) . . ?
C2 U1 H1C 81.9(14) . . ?
C2 U1 H1D 125.7(14) . . ?
C4 U1 C1 33.26(14) . . ?
C4 U1 B3 90.82(18) . . ?
C4 U1 B2 118.68(18) . . ?
C4 U1 B1 130.1(2) . . ?
C4 U1 H2A 98.5(12) . . ?
C4 U1 H2B 115.6(12) . . ?
C4 U1 H3A 117.3(13) . . ?
C4 U1 H2C 142.4(11) . . ?
C4 U1 H3B 75.2(12) . . ?
C4 U1 H3C 77.2(12) . . ?
C4 U1 H1B 109.4(19) . . ?
C4 U1 H1C 126.1(14) . . ?
C4 U1 H1D 156.9(14) . . ?
B3 U1 B1 103.7(2) . . ?
B3 U1 H2A 92.6(12) . . ?
B3 U1 H2B 128.3(13) . . ?
B3 U1 H3A 26.5(12) . . ?
B3 U1 H2C 86.2(12) . . ?
B3 U1 H3B 26.6(12) . . ?
B3 U1 H3C 26.7(12) . . ?
B3 U1 H1B 95.3(17) . . ?
B3 U1 H1C 129.7(15) . . ?
B3 U1 H1D 87.9(14) . . ?
B2 U1 C1 90.63(18) . . ?
B2 U1 B3 103.4(2) . . ?
B2 U1 B1 104.1(2) . . ?
B2 U1 H2A 23.6(12) . . ?
B2 U1 H2B 25.2(12) . . ?
B2 U1 H3A 89.5(14) . . ?
B2 U1 H2C 28.3(11) . . ?
B2 U1 H3B 129.7(13) . . ?
B2 U1 H3C 89.8(13) . . ?
B2 U1 H1B 127(2) . . ?
B2 U1 H1C 88.4(14) . . ?
B2 U1 H1D 83.9(14) . . ?
B1 U1 H2A 127.4(12) . . ?
B1 U1 H2B 92.1(12) . . ?
B1 U1 H3A 85.6(13) . . ?
B1 U1 H2C 86.7(11) . . ?
B1 U1 H3B 97.3(12) . . ?
B1 U1 H3C 129.9(13) . . ?
B1 U1 H1B 23.4(19) . . ?
B1 U1 H1C 27.2(14) . . ?
B1 U1 H1D 29.5(14) . . ?
H2A U1 H2B 42.7(16) . . ?
H2A U1 H3A 88.5(18) . . ?
H2A U1 H2C 44.3(16) . . ?
H2A U1 H3B 115.7(17) . . ?
H2A U1 H3C 72.4(18) . . ?
H2A U1 H1B 151(2) . . ?
H2A U1 H1C 111.1(19) . . ?
H2A U1 H1D 104.6(19) . . ?
H2B U1 H3A 110.9(18) . . ?
H2B U1 H2C 45.3(16) . . ?
H2B U1 H3B 154.8(18) . . ?
H2B U1 H3C 114.1(18) . . ?
H2B U1 H1B 114(2) . . ?
H2B U1 H1C 69.8(19) . . ?
H2B U1 H1D 82.5(18) . . ?
H3A U1 H2C 65.7(18) . . ?
H3A U1 H3B 47.1(18) . . ?
H3A U1 H3C 45.9(17) . . ?
H3A U1 H1B 86(2) . . ?
H3A U1 H1C 107.8(19) . . ?
H3A U1 H1D 63.8(19) . . ?
H2C U1 H3B 111.8(18) . . ?
H2C U1 H3C 83.9(17) . . ?
H2C U1 H1B 108(2) . . ?
H2C U1 H1C 82.1(18) . . ?
H2C U1 H1D 60.5(18) . . ?
H3B U1 H3C 43.5(17) . . ?
H3B U1 H1B 81(2) . . ?
H3B U1 H1C 124.0(19) . . ?
H3B U1 H1D 94.3(18) . . ?
H3C U1 H1B 121(2) . . ?
H3C U1 H1C 153.7(19) . . ?
H3C U1 H1D 109.5(18) . . ?
H1B U1 H1C 44(2) . . ?
H1B U1 H1D 48(2) . . ?
H1C U1 H1D 44(2) . . ?
C3 Si2 C16 112.6(2) . . ?
C3 Si2 C15 109.6(3) . . ?
C3 Si2 C14 113.9(3) . . ?
C16 Si2 C15 109.4(3) . . ?
C14 Si2 C16 105.0(3) . . ?
C14 Si2 C15 106.0(3) . . ?
C5 Si1 C7 108.7(2) . . ?
C4 Si1 C5 107.1(2) . . ?
C4 Si1 C7 116.7(2) . . ?
C6 Si1 C5 106.7(3) . . ?
C6 Si1 C4 113.5(2) . . ?
C6 Si1 C7 103.7(3) . . ?
C1 Si4 C10 115.1(2) . . ?
C1 Si4 C8 112.2(2) . . ?
C1 Si4 C9 108.8(2) . . ?
C8 Si4 C10 104.6(2) . . ?
C8 Si4 C9 107.3(3) . . ?
C9 Si4 C10 108.5(3) . . ?
C2 Si3 C12 107.8(2) . . ?
C2 Si3 C11 114.2(2) . . ?
C2 Si3 C13 115.2(3) . . ?
C12 Si3 C11 106.0(3) . . ?
C12 Si3 C13 108.0(3) . . ?
C13 Si3 C11 105.1(3) . . ?
O3 Na1 O1 107.02(15) . . ?
O3 Na1 O5 80.87(15) . . ?
O3 Na1 O4 69.48(15) . . ?
O3 Na1 O8 139.02(18) . . ?
O3 Na1 O7 149.2(2) . . ?
O3 Na1 C17A 121.6(3) . . ?
O3 Na1 C18B 107.3(2) . . ?
O1 Na1 O5 148.66(19) . . ?
O1 Na1 O4 68.52(15) . . ?
O1 Na1 O7 81.12(17) . . ?
O1 Na1 C17A 102.0(3) . . ?
O1 Na1 C18B 113.7(2) . . ?
O2 Na1 O3 70.35(14) . . ?
O2 Na1 O1 69.58(15) . . ?
O2 Na1 O5 85.64(17) . . ?
O2 Na1 O4 107.75(15) . . ?
O2 Na1 O8 79.78(15) . . ?
O2 Na1 O7 138.3(2) . . ?
O2 Na1 C17A 167.6(3) . . ?
O2 Na1 C18B 176.6(2) . . ?
O5 Na1 C17A 98.9(3) . . ?
O5 Na1 C18B 91.6(2) . . ?
O4 Na1 O5 140.04(18) . . ?
O4 Na1 C17A 76.1(3) . . ?
O4 Na1 C18B 73.24(19) . . ?
O8 Na1 O1 87.18(16) . . ?
O8 Na1 O5 69.24(18) . . ?
O8 Na1 O4 148.87(18) . . ?
O8 Na1 O7 69.51(19) . . ?
O8 Na1 C17A 91.0(3) . . ?
O8 Na1 C18B 101.1(2) . . ?
O6 Na1 O3 87.56(16) . . ?
O6 Na1 O1 140.1(2) . . ?
O6 Na1 O2 148.9(2) . . ?
O6 Na1 O5 68.9(2) . . ?
O6 Na1 O4 83.25(16) . . ?
O6 Na1 O8 106.09(16) . . ?
O6 Na1 O7 69.4(2) . . ?
O6 Na1 C17A 42.0(3) . . ?
O6 Na1 C18B 27.7(2) . . ?
O7 Na1 O5 107.88(15) . . ?
O7 Na1 O4 87.16(16) . . ?
O7 Na1 C17A 29.3(3) . . ?
O7 Na1 C18B 44.6(2) . . ?
C28 O3 Na1 115.6(3) . . ?
C28 O3 C29 113.7(4) . . ?
C29 O3 Na1 107.6(3) . . ?
C25 O1 Na1 110.1(3) . . ?
C32 O1 Na1 115.5(4) . . ?
C32 O1 C25 114.1(5) . . ?
C30 O2 Na1 114.6(3) . . ?
C30 O2 C31 113.4(5) . . ?
C31 O2 Na1 108.7(4) . . ?
C20A O5 Na1 123.3(8) . . ?
C20A O5 C21A 105.5(8) . . ?
C21A O5 Na1 98.3(6) . . ?
C20B O5 Na1 104.0(5) . . ?
C21B O5 Na1 119.4(5) . . ?
C21B O5 C20B 108.1(6) . . ?
C27 O4 Na1 107.1(3) . . ?
C26 O4 Na1 115.4(4) . . ?
C26 O4 C27 114.4(4) . . ?
C22A O8 Na1 125.9(7) . . ?
C22A O8 C23A 109.5(10) . . ?
C23A O8 Na1 100.7(6) . . ?
C22B O8 Na1 104.1(4) . . ?
C23B O8 Na1 119.4(5) . . ?
C23B O8 C22B 109.2(6) . . ?
C19A O6 Na1 102.7(7) . . ?
C18A O6 Na1 128.6(7) . . ?
C18A O6 C19A 103.8(9) . . ?
C19B O6 Na1 123.1(5) . . ?
C19B O6 C18B 110.4(6) . . ?
C18B O6 Na1 104.9(5) . . ?
C17A O7 Na1 99.0(7) . . ?
C24A O7 Na1 121.7(8) . . ?
C24A O7 C17A 106.7(10) . . ?
C17B O7 Na1 120.2(5) . . ?
C17B O7 C24B 109.9(6) . . ?
C24B O7 Na1 105.7(5) . . ?
Si2 C3 U1 127.6(2) . . ?
C2 C3 U1 73.3(3) . . ?
C2 C3 Si2 134.0(4) . . ?
C2 C3 C4 89.9(4) . . ?
C4 C3 U1 74.3(3) . . ?
C4 C3 Si2 132.6(4) . . ?
Si4 C1 U1 130.3(2) . . ?
C2 C1 U1 72.2(2) . . ?
C2 C1 Si4 133.8(4) . . ?
C4 C1 U1 73.3(3) . . ?
C4 C1 Si4 131.8(3) . . ?
C4 C1 C2 90.4(4) . . ?
Si3 C2 U1 129.0(2) . . ?
C3 C2 U1 72.9(3) . . ?
C3 C2 Si3 132.6(3) . . ?
C1 C2 U1 74.3(3) . . ?
C1 C2 Si3 133.5(4) . . ?
C1 C2 C3 89.8(4) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C27 H27A 109.1 . . ?
O4 C27 H27B 109.1 . . ?
O4 C27 C28 112.7(4) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
Si1 C4 U1 129.9(2) . . ?
C3 C4 U1 72.0(2) . . ?
C3 C4 Si1 133.0(4) . . ?
C1 C4 U1 73.5(2) . . ?
C1 C4 Si1 133.2(3) . . ?
C1 C4 C3 89.9(4) . . ?
O3 C28 C27 106.1(4) . . ?
O3 C28 H28A 110.5 . . ?
O3 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
O3 C29 H29A 109.4 . . ?
O3 C29 H29B 109.4 . . ?
O3 C29 C30 111.3(5) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
O1 C25 H25A 109.3 . . ?
O1 C25 H25B 109.3 . . ?
O1 C25 C26 111.8(5) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C30 C29 107.4(5) . . ?
O2 C30 H30A 110.2 . . ?
O2 C30 H30B 110.2 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C31 H31A 109.1 . . ?
O2 C31 H31B 109.1 . . ?
O2 C31 C32 112.5(5) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C26 C25 106.7(5) . . ?
O4 C26 H26A 110.4 . . ?
O4 C26 H26B 110.4 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
U1 B3 H3A 70(3) . . ?
U1 B3 H3B 68(3) . . ?
U1 B3 H3C 63(2) . . ?
U1 B3 H3D 174(3) . . ?
H3A B3 H3B 113(4) . . ?
H3A B3 H3C 106(4) . . ?
H3A B3 H3D 115(4) . . ?
H3B B3 H3C 98(4) . . ?
H3B B3 H3D 107(4) . . ?
H3C B3 H3D 116(4) . . ?
U1 B2 H2A 64(3) . . ?
U1 B2 H2B 70(3) . . ?
U1 B2 H2C 70(2) . . ?
U1 B2 H2D 177(3) . . ?
H2A B2 H2B 108(4) . . ?
H2A B2 H2C 105(3) . . ?
H2A B2 H2D 117(4) . . ?
H2B B2 H2C 107(4) . . ?
H2B B2 H2D 107(4) . . ?
H2C B2 H2D 112(4) . . ?
O1 C32 C31 106.9(6) . . ?
O1 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
U1 B1 H1A 176(4) . . ?
U1 B1 H1B 58(4) . . ?
U1 B1 H1C 66(3) . . ?
U1 B1 H1D 69(2) . . ?
H1A B1 H1B 126(6) . . ?
H1A B1 H1C 111(4) . . ?
H1A B1 H1D 109(4) . . ?
H1B B1 H1C 103(4) . . ?
H1B B1 H1D 109(4) . . ?
H1C B1 H1D 94(4) . . ?
O8 C22A H22A 113.4 . . ?
O8 C22A H22B 113.4 . . ?
O8 C22A C21A 91.6(10) . . ?
H22A C22A H22B 110.7 . . ?
C21A C22A H22A 113.4 . . ?
C21A C22A H22B 113.4 . . ?
O5 C20A H20A 113.1 . . ?
O5 C20A H20B 113.1 . . ?
O5 C20A C19A 93.3(12) . . ?
H20A C20A H20B 110.4 . . ?
C19A C20A H20A 113.1 . . ?
C19A C20A H20B 113.1 . . ?
O5 C21A H21A 107.3 . . ?
O5 C21A H21B 107.3 . . ?
C22A C21A O5 120.1(11) . . ?
C22A C21A H21A 107.3 . . ?
C22A C21A H21B 107.3 . . ?
H21A C21A H21B 106.9 . . ?
O6 C19A H19A 108.6 . . ?
O6 C19A H19B 108.6 . . ?
C20A C19A O6 114.7(12) . . ?
C20A C19A H19A 108.6 . . ?
C20A C19A H19B 108.6 . . ?
H19A C19A H19B 107.6 . . ?
O8 C23A H23A 108.3 . . ?
O8 C23A H23B 108.3 . . ?
O8 C23A C24A 115.8(11) . . ?
H23A C23A H23B 107.4 . . ?
C24A C23A H23A 108.3 . . ?
C24A C23A H23B 108.3 . . ?
O6 C18A H18A 113.6 . . ?
O6 C18A H18B 113.6 . . ?
O6 C18A C17A 90.1(10) . . ?
H18A C18A H18B 110.9 . . ?
C17A C18A H18A 113.6 . . ?
C17A C18A H18B 113.6 . . ?
Na1 C17A H17A 158.5 . . ?
Na1 C17A H17B 83.8 . . ?
O7 C17A Na1 51.7(5) . . ?
O7 C17A C18A 122.0(12) . . ?
O7 C17A H17A 106.8 . . ?
O7 C17A H17B 106.8 . . ?
C18A C17A Na1 87.3(8) . . ?
C18A C17A H17A 106.8 . . ?
C18A C17A H17B 106.8 . . ?
H17A C17A H17B 106.7 . . ?
O7 C24A C23A 92.8(10) . . ?
O7 C24A H24A 113.1 . . ?
O7 C24A H24B 113.1 . . ?
C23A C24A H24A 113.1 . . ?
C23A C24A H24B 113.1 . . ?
H24A C24A H24B 110.5 . . ?
O8 C22B H22C 108.6 . . ?
O8 C22B H22D 108.6 . . ?
O8 C22B C21B 114.8(7) . . ?
H22C C22B H22D 107.5 . . ?
C21B C22B H22C 108.6 . . ?
C21B C22B H22D 108.6 . . ?
O5 C20B H20C 109.1 . . ?
O5 C20B H20D 109.1 . . ?
H20C C20B H20D 107.8 . . ?
C19B C20B O5 112.4(7) . . ?
C19B C20B H20C 109.1 . . ?
C19B C20B H20D 109.1 . . ?
O5 C21B C22B 98.9(7) . . ?
O5 C21B H21C 112.0 . . ?
O5 C21B H21D 112.0 . . ?
C22B C21B H21C 112.0 . . ?
C22B C21B H21D 112.0 . . ?
H21C C21B H21D 109.7 . . ?
O6 C19B C20B 101.1(8) . . ?
O6 C19B H19C 111.6 . . ?
O6 C19B H19D 111.6 . . ?
C20B C19B H19C 111.6 . . ?
C20B C19B H19D 111.6 . . ?
H19C C19B H19D 109.4 . . ?
O8 C23B H23C 111.7 . . ?
O8 C23B H23D 111.7 . . ?
O8 C23B C24B 100.2(7) . . ?
H23C C23B H23D 109.5 . . ?
C24B C23B H23C 111.7 . . ?
C24B C23B H23D 111.7 . . ?
Na1 C18B H18C 85.0 . . ?
Na1 C18B H18D 156.0 . . ?
O6 C18B Na1 47.4(3) . . ?
O6 C18B H18C 108.6 . . ?
O6 C18B H18D 108.6 . . ?
O6 C18B C17B 114.8(8) . . ?
H18C C18B H18D 107.6 . . ?
C17B C18B Na1 85.6(6) . . ?
C17B C18B H18C 108.6 . . ?
C17B C18B H18D 108.6 . . ?
O7 C17B C18B 98.9(7) . . ?
O7 C17B H17C 112.0 . . ?
O7 C17B H17D 112.0 . . ?
C18B C17B H17C 112.0 . . ?
C18B C17B H17D 112.0 . . ?
H17C C17B H17D 109.7 . . ?
O7 C24B C23B 114.9(8) . . ?
O7 C24B H24C 108.5 . . ?
O7 C24B H24D 108.5 . . ?
C23B C24B H24C 108.5 . . ?
C23B C24B H24D 108.5 . . ?
H24C C24B H24D 107.5 . . ?

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 C3 C2 Si3 -127.7(4) . . . . ?
U1 C3 C2 C1 73.6(2) . . . . ?
U1 C3 C4 Si1 128.2(4) . . . . ?
U1 C3 C4 C1 -72.6(3) . . . . ?
U1 C1 C2 Si3 129.3(4) . . . . ?
U1 C1 C2 C3 -72.2(3) . . . . ?
U1 C1 C4 Si1 -129.7(5) . . . . ?
U1 C1 C4 C3 71.2(3) . . . . ?
Si2 C3 C2 U1 126.6(4) . . . . ?
Si2 C3 C2 Si3 -1.1(8) . . . . ?
Si2 C3 C2 C1 -159.8(4) . . . . ?
Si2 C3 C4 U1 -127.1(5) . . . . ?
Si2 C3 C4 Si1 1.1(8) . . . . ?
Si2 C3 C4 C1 160.3(4) . . . . ?
Si4 C1 C2 U1 -129.3(4) . . . . ?
Si4 C1 C2 Si3 0.1(7) . . . . ?
Si4 C1 C2 C3 158.5(4) . . . . ?
Si4 C1 C4 U1 129.6(4) . . . . ?
Si4 C1 C4 Si1 -0.1(8) . . . . ?
Si4 C1 C4 C3 -159.2(4) . . . . ?
Na1 O3 C28 C27 39.1(5) . . . . ?
Na1 O3 C29 C30 50.1(5) . . . . ?
Na1 O1 C25 C26 50.2(6) . . . . ?
Na1 O1 C32 C31 36.3(6) . . . . ?
Na1 O2 C30 C29 38.9(6) . . . . ?
Na1 O2 C31 C32 50.2(6) . . . . ?
Na1 O5 C20A C19A -50.0(13) . . . . ?
Na1 O5 C21A C22A -59.0(13) . . . . ?
Na1 O5 C20B C19B 49.8(8) . . . . ?
Na1 O5 C21B C22B 42.8(8) . . . . ?
Na1 O4 C27 C28 50.8(5) . . . . ?
Na1 O4 C26 C25 37.9(7) . . . . ?
Na1 O8 C22A C21A -41.2(13) . . . . ?
Na1 O8 C23A C24A -58.7(12) . . . . ?
Na1 O8 C22B C21B 54.2(8) . . . . ?
Na1 O8 C23B C24B 43.3(8) . . . . ?
Na1 O6 C19A C20A -53.7(14) . . . . ?
Na1 O6 C18A C17A -40.2(13) . . . . ?
Na1 O6 C19B C20B 44.0(9) . . . . ?
Na1 O6 C18B C17B 57.4(8) . . . . ?
Na1 O7 C17A C18A -55.6(14) . . . . ?
Na1 O7 C24A C23A -46.4(12) . . . . ?
Na1 O7 C17B C18B 36.5(9) . . . . ?
Na1 O7 C24B C23B 50.1(8) . . . . ?
Na1 C18B C17B O7 -23.9(6) . . . . ?
O3 C29 C30 O2 -61.1(6) . . . . ?
O1 C25 C26 O4 -59.2(7) . . . . ?
O2 C31 C32 O1 -58.8(7) . . . . ?
O5 C20A C19A O6 66.5(15) . . . . ?
O5 C20B C19B O6 -61.2(9) . . . . ?
O4 C27 C28 O3 -61.7(6) . . . . ?
O8 C22A C21A O5 67.3(15) . . . . ?
O8 C23A C24A O7 70.4(14) . . . . ?
O8 C22B C21B O5 -65.4(9) . . . . ?
O8 C23B C24B O7 -62.1(9) . . . . ?
O6 C18A C17A Na1 22.9(8) . . . . ?
O6 C18A C17A O7 63.2(16) . . . . ?
O6 C18B C17B O7 -62.4(9) . . . . ?
C2 C3 C4 U1 72.7(3) . . . . ?
C2 C3 C4 Si1 -159.1(4) . . . . ?
C2 C3 C4 C1 0.1(4) . . . . ?
C2 C1 C4 U1 -71.2(2) . . . . ?
C2 C1 C4 Si1 159.0(4) . . . . ?
C2 C1 C4 C3 -0.1(4) . . . . ?
C5 Si1 C4 U1 -163.3(3) . . . . ?
C5 Si1 C4 C3 93.6(5) . . . . ?
C5 Si1 C4 C1 -57.2(5) . . . . ?
C27 O4 C26 C25 163.0(5) . . . . ?
C4 C3 C2 U1 -73.6(3) . . . . ?
C4 C3 C2 Si3 158.7(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C4 C1 C2 U1 72.3(3) . . . . ?
C4 C1 C2 Si3 -158.4(4) . . . . ?
C4 C1 C2 C3 0.1(4) . . . . ?
C28 O3 C29 C30 -79.2(6) . . . . ?
C29 O3 C28 C27 164.3(4) . . . . ?
C25 O1 C32 C31 165.5(5) . . . . ?
C10 Si4 C1 U1 -46.2(4) . . . . ?
C10 Si4 C1 C2 58.7(5) . . . . ?
C10 Si4 C1 C4 -150.9(5) . . . . ?
C30 O2 C31 C32 -78.6(7) . . . . ?
C16 Si2 C3 U1 -42.3(4) . . . . ?
C16 Si2 C3 C2 -146.1(5) . . . . ?
C16 Si2 C3 C4 61.9(5) . . . . ?
C7 Si1 C4 U1 -41.3(4) . . . . ?
C7 Si1 C4 C3 -144.4(5) . . . . ?
C7 Si1 C4 C1 64.8(6) . . . . ?
C12 Si3 C2 U1 -160.7(3) . . . . ?
C12 Si3 C2 C3 -57.4(5) . . . . ?
C12 Si3 C2 C1 92.6(5) . . . . ?
C31 O2 C30 C29 164.6(5) . . . . ?
C8 Si4 C1 U1 73.3(3) . . . . ?
C8 Si4 C1 C2 178.2(4) . . . . ?
C8 Si4 C1 C4 -31.4(5) . . . . ?
C11 Si3 C2 U1 81.8(4) . . . . ?
C11 Si3 C2 C3 -174.9(5) . . . . ?
C11 Si3 C2 C1 -24.9(5) . . . . ?
C15 Si2 C3 U1 -164.3(3) . . . . ?
C15 Si2 C3 C2 91.9(5) . . . . ?
C15 Si2 C3 C4 -60.1(6) . . . . ?
C9 Si4 C1 U1 -168.2(3) . . . . ?
C9 Si4 C1 C2 -63.3(5) . . . . ?
C9 Si4 C1 C4 87.1(5) . . . . ?
C13 Si3 C2 U1 -40.1(4) . . . . ?
C13 Si3 C2 C3 63.2(5) . . . . ?
C13 Si3 C2 C1 -146.8(5) . . . . ?
C14 Si2 C3 U1 77.2(4) . . . . ?
C14 Si2 C3 C2 -26.7(6) . . . . ?
C14 Si2 C3 C4 -178.7(5) . . . . ?
C6 Si1 C4 U1 79.2(4) . . . . ?
C6 Si1 C4 C3 -23.9(6) . . . . ?
C6 Si1 C4 C1 -174.7(5) . . . . ?
C26 O4 C27 C28 -78.5(6) . . . . ?
C32 O1 C25 C26 -81.6(7) . . . . ?
C22A O8 C23A C24A 75.6(14) . . . . ?
C20A O5 C21A C22A 69.1(15) . . . . ?
C21A O5 C20A C19A -161.3(10) . . . . ?
C19A O6 C18A C17A -159.2(9) . . . . ?
C23A O8 C22A C21A -161.1(9) . . . . ?
C18A O6 C19A C20A 81.8(15) . . . . ?
C17A O7 C24A C23A -158.6(10) . . . . ?
C24A O7 C17A Na1 127.1(9) . . . . ?
C24A O7 C17A C18A 71.5(17) . . . . ?
C22B O8 C23B C24B 162.9(7) . . . . ?
C20B O5 C21B C22B 161.2(7) . . . . ?
C21B O5 C20B C19B -78.0(9) . . . . ?
C19B O6 C18B Na1 -134.6(6) . . . . ?
C19B O6 C18B C17B -77.2(10) . . . . ?
C23B O8 C22B C21B -74.4(9) . . . . ?
C18B O6 C19B C20B 168.8(7) . . . . ?
C17B O7 C24B C23B -81.0(10) . . . . ?
C24B O7 C17B C18B 159.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.923
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Dioxane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1966629'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on C-C Bonds 0.03714 Ang.
RESPONSE: This is due to weak diffraction in some of the 
high resolution frames (but very close to the I/sigma cut-off)
due to the twinning in the crystal.
;

_vrf_PLAT412_2                   
;
PROBLEM: Short Intra XH3 .. XHn H5A ..H16B . 1.73 Ang
	Short Intra XH3 .. XHn H13B ..H14C . 1.70 Ang.
RESPONSE: Disorder in one of the THF molecules coordinated 
to the potassium counter cation. It has been adequately modelled
;
# end Validation Reply Form
_audit_creation_date             2019-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        2
_chemical_formula_moiety         'C24 H64 B3 K O2 Si4 U'
_chemical_formula_sum            'C24 H64 B3 K O2 Si4 U'
_chemical_formula_weight         794.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H228 B12 K4 O8 Si16 U4 '
_chemical_oxdiff_usercomment     NTL12p63
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.5143(5)
_cell_length_b                   15.8092(8)
_cell_length_c                   16.0534(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.572(3)
_cell_angle_gamma                90
_cell_volume                     3903.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.3540
_cell_measurement_theta_min      3.9760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  88.00   0.50    1.00    --    0.00  10.00-120.00  318
  2  ω    -19.00   6.00   0.50    1.00    --    5.00  36.00 -89.00   50
  3  ω   -106.00 -73.00   0.50    4.00    --  -90.00  36.00 -89.00   66
  4  ω   -175.00-128.00   0.50    4.00    --  -90.00  36.00 -89.00   94
  5  ω    -68.00 -22.00   0.50    4.00    --  -90.00  39.00  30.00   92
  6  ω   -179.00-107.00   0.50    4.00    --  -90.00  30.00   0.00  144
  7  ω    -88.00  -2.00   0.50    4.00    --  -90.00  30.00   0.00  172
  8  ω   -121.00  -3.00   0.50    4.00    --  -90.00  39.00-180.00  236
  9  ω   -178.00-148.00   0.50    4.00    --  -90.00  10.00-180.00   60
 10  ω   -178.00  -2.00   0.50    4.00    --  -90.00  49.00 150.00  352
 11  ω   -106.00 -80.00   0.50    4.00    --  -90.00  10.00-180.00   52
 12  ω    -61.00  -2.00   0.50    4.00    --  -90.00  10.00-180.00  118
 13  ω   -178.00-149.00   0.50    4.00    --  -90.00  49.00 120.00   58
 14  ω   -105.00 -64.00   0.50    4.00    --  -90.00  49.00 120.00   82
 15  ω   -111.00 -85.00   0.50    4.00    --  -90.00   0.00-180.00   52
 16  ω   -179.00-102.00   0.50    4.00    --  -90.00  39.00  30.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005830000
_diffrn_orient_matrix_UB_12      0.0570368000
_diffrn_orient_matrix_UB_13      -0.0779094000
_diffrn_orient_matrix_UB_21      -0.1001817000
_diffrn_orient_matrix_UB_22      -0.0000172000
_diffrn_orient_matrix_UB_23      -0.0120411000
_diffrn_orient_matrix_UB_31      0.0003850000
_diffrn_orient_matrix_UB_32      0.0789825000
_diffrn_orient_matrix_UB_33      0.0561992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7876
_reflns_number_total             14621
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_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 n/a (Sheldrick, 2015)'
_refine_diff_density_max         3.600
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         14621
_refine_ls_number_restraints     887
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      0.976
_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)+(0.1969P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3009
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5120(19)
 0.4880(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H16B-H5A
 -1.8 with sigma of 0.02
 C17-C18 \\sim C18-C19 \\sim C19-C20
 with sigma of 0.02
 O2-C17 \\sim O2-C20
 with sigma of 0.02
 O2-C18 \\sim O2-C19
 with sigma of 0.04
 C18-C20 \\sim C17-C19
 with sigma of 0.04
 C0AA-C1AA \\sim C1AA-C7AA \\sim C7AA-C8AA
 with sigma of 0.02
 O1-C0AA \\sim O1-C8AA
 with sigma of 0.02
 O1-C1AA \\sim O1-C7AA
 with sigma of 0.04
 C1AA-C8AA \\sim C0AA-C7AA
 with sigma of 0.04
 K1-O1 \\sim K1-O1A
 with sigma of 0.02
 O1-C0AA \\sim O1A-C1A
 with sigma of 0.02
 O1-C8AA \\sim O1A-C9A
 with sigma of 0.02
 C0AA-C1AA \\sim C1A-C2A
 with sigma of 0.02
 C1AA-C7AA \\sim C2A-C7A
 with sigma of 0.02
 C7AA-C8AA \\sim C7A-C9A
 with sigma of 0.02
 K1-C0AA \\sim K1-C1A
 with sigma of 0.04
 K1-C8AA \\sim K1-C9A
 with sigma of 0.04
 O1-C1AA \\sim O1A-C2A
 with sigma of 0.04
 O1-C7AA \\sim O1A-C7A
 with sigma of 0.04
 C0AA-C7AA \\sim C1A-C7A
 with sigma of 0.04
 C0AA-C8AA \\sim C1A-C9A
 with sigma of 0.04
 C1AA-C8AA \\sim C2A-C9A
 with sigma of 0.04
 C4-C15 \\sim C4-C14 \\sim C4-C16 \\sim C15-C14 \\sim C15-C16 \\sim C14-C16
 with sigma of 0.04
 Si3-C4 \\sim Si3-C15 \\sim Si3-C14 \\sim Si3-C16
 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6. 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
7. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(O1A)=Sof(C1A)=Sof(H1AC)=Sof(H1AD)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(C7A)=Sof(H7AC)=Sof(H7AD)=1-FVAR(1)
 Sof(O1)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C7AA)=
 Sof(H7AA)=Sof(H7AB)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C0AA(H0AA,
 H0AB), C1AA(H1AA,H1AB), C7AA(H7AA,H7AB), C8AA(H8AA,H8AB), C9A(H9AA,H9AB),
 C1A(H1AC,H1AD), C2A(H2AA,H2AB), C7A(H7AC,H7AD)
8.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C5(H5A,H5B,H5C)
8.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C7(H7A,H7B,
 H7C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C)
;
_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 0.33816(4) 0.46115(4) 0.31721(3) 0.0854(3) Uani 1 1 d . U . . .
K1 K 0.6124(5) 0.6393(4) 0.3552(4) 0.151(2) Uani 1 1 d D U . . .
Si3 Si 0.2142(5) 0.6315(4) 0.1580(4) 0.123(2) Uani 1 1 d D U . . .
Si1 Si 0.1646(5) 0.6186(4) 0.3941(4) 0.117(2) Uani 1 1 d . U . . .
Si4 Si 0.1673(6) 0.3853(5) 0.1302(4) 0.136(3) Uani 1 1 d . U . . .
Si2 Si 0.1210(6) 0.3720(5) 0.3705(5) 0.134(2) Uani 1 1 d . U . . .
C4 C 0.2144(12) 0.5450(10) 0.2342(10) 0.082(3) Uani 1 1 d D U . . .
C2 C 0.1792(12) 0.4477(11) 0.3107(11) 0.081(3) Uani 1 1 d . U . . .
C1 C 0.1974(13) 0.5382(11) 0.3200(11) 0.083(3) Uani 1 1 d . U . . .
C3 C 0.1947(14) 0.4546(12) 0.2224(11) 0.087(3) Uani 1 1 d . U . . .
C15 C 0.1002(15) 0.6591(18) 0.1183(18) 0.176(9) Uani 1 1 d D U . . .
H15A H 0.0690 0.6087 0.0995 0.264 Uiso 1 1 calc GR . . . .
H15B H 0.0992 0.6980 0.0724 0.264 Uiso 1 1 calc GR . . . .
H15C H 0.0733 0.6847 0.1626 0.264 Uiso 1 1 calc GR . . . .
C10 C 0.132(2) 0.2602(16) 0.350(2) 0.180(10) Uani 1 1 d . U . . .
H10A H 0.1754 0.2520 0.3134 0.271 Uiso 1 1 calc GR . . . .
H10B H 0.0771 0.2386 0.3231 0.271 Uiso 1 1 calc GR . . . .
H10C H 0.1482 0.2308 0.4017 0.271 Uiso 1 1 calc GR . . . .
C6 C 0.181(2) 0.593(2) 0.5068(16) 0.180(10) Uani 1 1 d . U . . .
H6A H 0.1610 0.5370 0.5152 0.270 Uiso 1 1 calc R . . . .
H6B H 0.2423 0.5968 0.5275 0.270 Uiso 1 1 calc R . . . .
H6C H 0.1498 0.6328 0.5366 0.270 Uiso 1 1 calc R . . . .
C14 C 0.266(2) 0.5987(18) 0.0647(14) 0.176(9) Uani 1 1 d D U . . .
H14A H 0.3248 0.5819 0.0824 0.264 Uiso 1 1 calc GR . . . .
H14B H 0.2649 0.6453 0.0263 0.264 Uiso 1 1 calc GR . . . .
H14C H 0.2340 0.5520 0.0374 0.264 Uiso 1 1 calc GR . . . .
B2 B 0.451(2) 0.553(2) 0.250(2) 0.136(7) Uani 1 1 d . U . . .
C7 C 0.044(2) 0.6389(18) 0.3616(18) 0.154(8) Uani 1 1 d . U . . .
H7A H 0.0267 0.6174 0.3059 0.230 Uiso 1 1 calc GR . . . .
H7B H 0.0324 0.6986 0.3624 0.230 Uiso 1 1 calc GR . . . .
H7C H 0.0107 0.6109 0.4001 0.230 Uiso 1 1 calc GR . . . .
B1 B 0.380(2) 0.306(2) 0.299(2) 0.138(8) Uani 1 1 d . U . . .
B3 B 0.373(2) 0.484(3) 0.4732(17) 0.139(8) Uani 1 1 d . U . . .
C12 C 0.182(3) 0.271(2) 0.154(2) 0.202(11) Uani 1 1 d . U . . .
H12A H 0.2382 0.2614 0.1842 0.302 Uiso 1 1 calc GR . . . .
H12B H 0.1760 0.2396 0.1019 0.302 Uiso 1 1 calc GR . . . .
H12C H 0.1380 0.2525 0.1868 0.302 Uiso 1 1 calc GR . . . .
C8 C 0.108(3) 0.396(2) 0.475(2) 0.211(11) Uani 1 1 d . U . . .
H8A H 0.1640 0.3958 0.5087 0.316 Uiso 1 1 calc R . . . .
H8B H 0.0821 0.4509 0.4771 0.316 Uiso 1 1 calc R . . . .
H8C H 0.0713 0.3544 0.4958 0.316 Uiso 1 1 calc R . . . .
C16 C 0.279(2) 0.7234(16) 0.1967(17) 0.213(11) Uani 1 1 d D U . . .
H16A H 0.2756 0.7657 0.1535 0.320 Uiso 1 1 calc R . . . .
H16B H 0.2567 0.7462 0.2451 0.320 Uiso 1 1 calc DR . . . .
H16C H 0.3384 0.7067 0.2119 0.320 Uiso 1 1 calc R . . . .
C11 C 0.048(2) 0.373(2) 0.125(2) 0.202(10) Uani 1 1 d . U . . .
H11A H 0.0345 0.3499 0.1776 0.303 Uiso 1 1 calc R . . . .
H11B H 0.0203 0.4269 0.1157 0.303 Uiso 1 1 calc R . . . .
H11C H 0.0270 0.3350 0.0804 0.303 Uiso 1 1 calc R . . . .
C13 C 0.188(3) 0.426(2) 0.0366(19) 0.217(12) Uani 1 1 d . U . . .
H13A H 0.1716 0.3853 -0.0072 0.325 Uiso 1 1 calc R . . . .
H13B H 0.1550 0.4768 0.0248 0.325 Uiso 1 1 calc R . . . .
H13C H 0.2488 0.4382 0.0394 0.325 Uiso 1 1 calc R . . . .
C9 C 0.007(2) 0.384(2) 0.356(3) 0.200(9) Uani 1 1 d . U . . .
H9A H -0.0140 0.3763 0.2972 0.301 Uiso 1 1 calc GR . . . .
H9B H -0.0074 0.4396 0.3729 0.301 Uiso 1 1 calc GR . . . .
H9C H -0.0182 0.3424 0.3883 0.301 Uiso 1 1 calc GR . . . .
C5 C 0.203(3) 0.7203(19) 0.385(2) 0.205(10) Uani 1 1 d . U . . .
H5A H 0.1959 0.7368 0.3274 0.308 Uiso 1 1 calc DR . . . .
H5B H 0.1713 0.7584 0.4166 0.308 Uiso 1 1 calc R . . . .
H5C H 0.2638 0.7223 0.4075 0.308 Uiso 1 1 calc R . . . .
O2 O 0.7176(14) 0.5489(12) 0.2809(14) 0.162(7) Uani 1 1 d D U . . .
C17 C 0.708(3) 0.4666(19) 0.251(3) 0.201(11) Uani 1 1 d D U . . .
H17A H 0.6476 0.4540 0.2327 0.241 Uiso 1 1 calc R . . . .
H17B H 0.7305 0.4268 0.2943 0.241 Uiso 1 1 calc R . . . .
C18 C 0.759(3) 0.460(2) 0.178(2) 0.201(12) Uani 1 1 d D U . . .
H18A H 0.7843 0.4042 0.1751 0.242 Uiso 1 1 calc R . . . .
H18B H 0.7230 0.4725 0.1257 0.242 Uiso 1 1 calc R . . . .
C19 C 0.827(3) 0.525(2) 0.199(2) 0.202(12) Uani 1 1 d D U . . .
H19A H 0.8205 0.5718 0.1594 0.243 Uiso 1 1 calc R . . . .
H19B H 0.8850 0.5018 0.2018 0.243 Uiso 1 1 calc R . . . .
C20 C 0.806(2) 0.551(2) 0.284(2) 0.173(9) Uani 1 1 d D U . . .
H20A H 0.8329 0.5122 0.3262 0.207 Uiso 1 1 calc R . . . .
H20B H 0.8277 0.6074 0.2972 0.207 Uiso 1 1 calc R . . . .
O1 O 0.541(4) 0.757(3) 0.439(3) 0.171(11) Uani 0.43(4) 1 d D U P A 1
C0AA C 0.589(4) 0.807(4) 0.509(3) 0.169(12) Uani 0.43(4) 1 d D U P A 1
H0AA H 0.6183 0.7708 0.5524 0.203 Uiso 0.43(4) 1 calc R . P A 1
H0AB H 0.6314 0.8444 0.4888 0.203 Uiso 0.43(4) 1 calc R . P A 1
C1AA C 0.524(6) 0.854(4) 0.540(3) 0.177(12) Uani 0.43(4) 1 d D U P A 1
H1AA H 0.5478 0.8985 0.5779 0.213 Uiso 0.43(4) 1 calc R . P A 1
H1AB H 0.4860 0.8184 0.5684 0.213 Uiso 0.43(4) 1 calc R . P A 1
C7AA C 0.481(6) 0.887(4) 0.465(4) 0.174(13) Uani 0.43(4) 1 d D U P A 1
H7AA H 0.4256 0.9125 0.4743 0.209 Uiso 0.43(4) 1 calc R . P A 1
H7AB H 0.5158 0.9292 0.4417 0.209 Uiso 0.43(4) 1 calc R . P A 1
C8AA C 0.468(5) 0.817(4) 0.413(5) 0.175(12) Uani 0.43(4) 1 d D U P A 1
H8AA H 0.4670 0.8339 0.3552 0.210 Uiso 0.43(4) 1 calc R . P A 1
H8AB H 0.4123 0.7907 0.4195 0.210 Uiso 0.43(4) 1 calc R . P A 1
C9A C 0.470(4) 0.834(3) 0.375(3) 0.155(11) Uani 0.57(4) 1 d D U P A 2
H9AA H 0.4931 0.8533 0.3256 0.186 Uiso 0.57(4) 1 calc R . P A 2
H9AB H 0.4087 0.8209 0.3605 0.186 Uiso 0.57(4) 1 calc R . P A 2
O1A O 0.518(3) 0.758(2) 0.411(2) 0.162(9) Uani 0.57(4) 1 d D U P A 2
C1A C 0.511(5) 0.773(3) 0.502(2) 0.170(10) Uani 0.57(4) 1 d D U P A 2
H1AC H 0.4549 0.7538 0.5157 0.203 Uiso 0.57(4) 1 calc R . P A 2
H1AD H 0.5566 0.7439 0.5376 0.203 Uiso 0.57(4) 1 calc R . P A 2
C2A C 0.519(5) 0.859(3) 0.511(3) 0.177(12) Uani 0.57(4) 1 d D U P A 2
H2AA H 0.4903 0.8786 0.5576 0.212 Uiso 0.57(4) 1 calc R . P A 2
H2AB H 0.5798 0.8751 0.5214 0.212 Uiso 0.57(4) 1 calc R . P A 2
C7A C 0.480(5) 0.896(3) 0.437(3) 0.162(12) Uani 0.57(4) 1 d D U P A 2
H7AC H 0.5168 0.9408 0.4205 0.194 Uiso 0.57(4) 1 calc R . P A 2
H7AD H 0.4245 0.9192 0.4450 0.194 Uiso 0.57(4) 1 calc R . 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 C4 2.557(16) . ?
U1 C2 2.464(19) . ?
U1 C1 2.505(19) . ?
U1 C3 2.53(2) . ?
U1 B2 2.62(3) . ?
U1 B1 2.56(3) . ?
U1 B3 2.52(3) . ?
K1 B2 3.13(4) . ?
K1 B3 3.36(3) 3_666 ?
K1 O2 2.58(2) . ?
K1 O1 2.63(3) . ?
K1 O1A 2.61(2) . ?
Si3 C4 1.835(15) . ?
Si3 C15 1.85(2) . ?
Si3 C14 1.86(2) . ?
Si3 C16 1.83(2) . ?
Si1 C1 1.858(19) . ?
Si1 C6 1.84(3) . ?
Si1 C7 1.91(3) . ?
Si1 C5 1.73(3) . ?
Si4 C3 1.845(19) . ?
Si4 C12 1.85(4) . ?
Si4 C11 1.85(4) . ?
Si4 C13 1.70(4) . ?
Si2 C2 1.84(2) . ?
Si2 C10 1.81(3) . ?
Si2 C8 1.75(3) . ?
Si2 C9 1.76(4) . ?
C4 C1 1.44(2) . ?
C4 C3 1.47(2) . ?
C2 C1 1.46(2) . ?
C2 C3 1.47(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B3 K1 3.36(3) 3_666 ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O2 C17 1.39(2) . ?
O2 C20 1.37(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.49(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.48(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.49(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O1 C0AA 1.49(3) . ?
O1 C8AA 1.50(3) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C1AA 1.39(3) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C7AA 1.40(3) . ?
C7AA H7AA 0.9700 . ?
C7AA H7AB 0.9700 . ?
C7AA C8AA 1.38(3) . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A O1A 1.49(3) . ?
C9A C7A 1.38(3) . ?
O1A C1A 1.50(3) . ?
C1A H1AC 0.9700 . ?
C1A H1AD 0.9700 . ?
C1A C2A 1.38(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C7A 1.38(3) . ?
C7A H7AC 0.9700 . ?
C7A H7AD 0.9700 . ?

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
C4 U1 B2 89.7(9) . . ?
C4 U1 B1 128.3(9) . . ?
C2 U1 C4 49.0(6) . . ?
C2 U1 C1 34.2(5) . . ?
C2 U1 C3 34.3(6) . . ?
C2 U1 B2 138.7(9) . . ?
C2 U1 B1 100.5(10) . . ?
C2 U1 B3 97.8(10) . . ?
C1 U1 C4 33.0(5) . . ?
C1 U1 C3 48.0(6) . . ?
C1 U1 B2 111.7(9) . . ?
C1 U1 B1 134.7(10) . . ?
C1 U1 B3 89.0(9) . . ?
C3 U1 C4 33.6(5) . . ?
C3 U1 B2 111.1(9) . . ?
C3 U1 B1 96.2(9) . . ?
B1 U1 B2 106.7(11) . . ?
B3 U1 C4 119.3(9) . . ?
B3 U1 C3 131.3(9) . . ?
B3 U1 B2 105.2(12) . . ?
B3 U1 B1 103.4(11) . . ?
B2 K1 B3 98.8(9) . 3_666 ?
O2 K1 B2 91.1(8) . . ?
O2 K1 B3 94.4(9) . 3_666 ?
O2 K1 O1 165.0(16) . . ?
O2 K1 O1A 167.3(12) . . ?
O1 K1 B2 102.9(15) . . ?
O1 K1 B3 88.8(15) . 3_666 ?
O1A K1 B2 93.0(14) . . ?
O1A K1 B3 96.8(11) . 3_666 ?
C4 Si3 C15 108.8(10) . . ?
C4 Si3 C14 111.5(10) . . ?
C15 Si3 C14 106.3(12) . . ?
C16 Si3 C4 114.4(10) . . ?
C16 Si3 C15 112.7(13) . . ?
C16 Si3 C14 102.7(13) . . ?
C1 Si1 C7 106.4(11) . . ?
C6 Si1 C1 117.8(12) . . ?
C6 Si1 C7 108.2(14) . . ?
C5 Si1 C1 117.3(12) . . ?
C5 Si1 C6 106.1(19) . . ?
C5 Si1 C7 99.2(18) . . ?
C3 Si4 C12 114.1(13) . . ?
C3 Si4 C11 102.7(13) . . ?
C12 Si4 C11 89.8(18) . . ?
C13 Si4 C3 115.7(14) . . ?
C13 Si4 C12 121(2) . . ?
C13 Si4 C11 108(2) . . ?
C10 Si2 C2 118.3(13) . . ?
C8 Si2 C2 118.8(13) . . ?
C8 Si2 C10 114.3(18) . . ?
C8 Si2 C9 83(2) . . ?
C9 Si2 C2 114.2(15) . . ?
C9 Si2 C10 101.2(17) . . ?
Si3 C4 U1 132.0(10) . . ?
C1 C4 U1 71.5(9) . . ?
C1 C4 Si3 135.2(13) . . ?
C1 C4 C3 89.4(13) . . ?
C3 C4 U1 72.1(10) . . ?
C3 C4 Si3 131.1(13) . . ?
Si2 C2 U1 126.2(9) . . ?
C1 C2 U1 74.4(11) . . ?
C1 C2 Si2 133.1(14) . . ?
C1 C2 C3 88.4(14) . . ?
C3 C2 U1 75.2(11) . . ?
C3 C2 Si2 134.7(14) . . ?
Si1 C1 U1 131.1(9) . . ?
C4 C1 U1 75.5(10) . . ?
C4 C1 Si1 131.4(13) . . ?
C4 C1 C2 91.9(14) . . ?
C2 C1 U1 71.3(10) . . ?
C2 C1 Si1 132.1(14) . . ?
Si4 C3 U1 126.8(10) . . ?
C4 C3 U1 74.3(11) . . ?
C4 C3 Si4 134.7(14) . . ?
C4 C3 C2 90.3(14) . . ?
C2 C3 U1 70.5(10) . . ?
C2 C3 Si4 132.7(15) . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
U1 B2 K1 123.3(13) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
U1 B3 K1 135.6(15) . 3_666 ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 O2 K1 129.8(19) . . ?
C20 O2 K1 131.8(16) . . ?
C20 O2 C17 95(3) . . ?
O2 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
O2 C17 C18 107(2) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
H18A C18 H18B 109.2 . . ?
C19 C18 C17 102.1(18) . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C18 C19 H19A 111.9 . . ?
C18 C19 H19B 111.9 . . ?
C18 C19 C20 99.1(19) . . ?
H19A C19 H19B 109.6 . . ?
C20 C19 H19A 111.9 . . ?
C20 C19 H19B 111.9 . . ?
O2 C20 C19 108(3) . . ?
O2 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C0AA O1 K1 124(3) . . ?
C0AA O1 C8AA 99(3) . . ?
C8AA O1 K1 132(3) . . ?
O1 C0AA H0AA 111.0 . . ?
O1 C0AA H0AB 111.0 . . ?
H0AA C0AA H0AB 109.0 . . ?
C1AA C0AA O1 104(3) . . ?
C1AA C0AA H0AA 111.0 . . ?
C1AA C0AA H0AB 111.0 . . ?
C0AA C1AA H1AA 111.7 . . ?
C0AA C1AA H1AB 111.7 . . ?
C0AA C1AA C7AA 101(3) . . ?
H1AA C1AA H1AB 109.4 . . ?
C7AA C1AA H1AA 111.7 . . ?
C7AA C1AA H1AB 111.7 . . ?
C1AA C7AA H7AA 111.0 . . ?
C1AA C7AA H7AB 111.0 . . ?
H7AA C7AA H7AB 109.0 . . ?
C8AA C7AA C1AA 104(3) . . ?
C8AA C7AA H7AA 111.0 . . ?
C8AA C7AA H7AB 111.0 . . ?
O1 C8AA H8AA 110.3 . . ?
O1 C8AA H8AB 110.3 . . ?
C7AA C8AA O1 107(3) . . ?
C7AA C8AA H8AA 110.3 . . ?
C7AA C8AA H8AB 110.3 . . ?
H8AA C8AA H8AB 108.5 . . ?
H9AA C9A H9AB 108.6 . . ?
O1A C9A H9AA 110.4 . . ?
O1A C9A H9AB 110.4 . . ?
C7A C9A H9AA 110.4 . . ?
C7A C9A H9AB 110.4 . . ?
C7A C9A O1A 107(3) . . ?
C9A O1A K1 136(2) . . ?
C9A O1A C1A 98(3) . . ?
C1A O1A K1 124(2) . . ?
O1A C1A H1AC 111.0 . . ?
O1A C1A H1AD 111.0 . . ?
H1AC C1A H1AD 109.0 . . ?
C2A C1A O1A 104(3) . . ?
C2A C1A H1AC 111.0 . . ?
C2A C1A H1AD 111.0 . . ?
C1A C2A H2AA 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
C7A C2A C1A 107(3) . . ?
C7A C2A H2AA 110.2 . . ?
C7A C2A H2AB 110.2 . . ?
C9A C7A H7AC 109.9 . . ?
C9A C7A H7AD 109.9 . . ?
C2A C7A C9A 109(2) . . ?
C2A C7A H7AC 110.0 . . ?
C2A C7A H7AD 109.9 . . ?
H7AC C7A H7AD 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 C4 C1 Si1 132.6(18) . . . . ?
U1 C4 C1 C2 -70.2(10) . . . . ?
U1 C4 C3 Si4 -127(2) . . . . ?
U1 C4 C3 C2 69.6(10) . . . . ?
U1 C2 C1 Si1 -129.0(16) . . . . ?
U1 C2 C1 C4 74.0(11) . . . . ?
U1 C2 C3 Si4 122.5(18) . . . . ?
U1 C2 C3 C4 -73.2(11) . . . . ?
K1 O2 C17 C18 151(3) . . . . ?
K1 O2 C20 C19 -147(2) . . . . ?
K1 O1 C0AA C1AA -174(5) . . . . ?
K1 O1 C8AA C7AA -154(6) . . . . ?
K1 O1A C1A C2A 135(5) . . . . ?
Si3 C4 C1 U1 -131.6(18) . . . . ?
Si3 C4 C1 Si1 1(3) . . . . ?
Si3 C4 C1 C2 158.3(18) . . . . ?
Si3 C4 C3 U1 130.6(17) . . . . ?
Si3 C4 C3 Si4 4(3) . . . . ?
Si3 C4 C3 C2 -159.8(16) . . . . ?
Si2 C2 C1 U1 125.3(18) . . . . ?
Si2 C2 C1 Si1 -4(3) . . . . ?
Si2 C2 C1 C4 -160.7(17) . . . . ?
Si2 C2 C3 U1 -126.7(18) . . . . ?
Si2 C2 C3 Si4 -4(3) . . . . ?
Si2 C2 C3 C4 160.1(17) . . . . ?
C1 C4 C3 U1 -70.7(10) . . . . ?
C1 C4 C3 Si4 162.6(19) . . . . ?
C1 C4 C3 C2 -1.1(15) . . . . ?
C1 C2 C3 U1 74.3(11) . . . . ?
C1 C2 C3 Si4 -163.2(18) . . . . ?
C1 C2 C3 C4 1.1(15) . . . . ?
C3 C4 C1 U1 71.3(10) . . . . ?
C3 C4 C1 Si1 -156.1(17) . . . . ?
C3 C4 C1 C2 1.1(15) . . . . ?
C3 C2 C1 U1 -75.1(11) . . . . ?
C3 C2 C1 Si1 155.9(17) . . . . ?
C3 C2 C1 C4 -1.1(15) . . . . ?
C15 Si3 C4 U1 177.3(13) . . . . ?
C15 Si3 C4 C1 -75(2) . . . . ?
C15 Si3 C4 C3 74(2) . . . . ?
C10 Si2 C2 U1 -64.7(19) . . . . ?
C10 Si2 C2 C1 -168(2) . . . . ?
C10 Si2 C2 C3 41(3) . . . . ?
C6 Si1 C1 U1 -53(2) . . . . ?
C6 Si1 C1 C4 -162(2) . . . . ?
C6 Si1 C1 C2 50(3) . . . . ?
C14 Si3 C4 U1 60.4(16) . . . . ?
C14 Si3 C4 C1 168(2) . . . . ?
C14 Si3 C4 C3 -43(2) . . . . ?
C7 Si1 C1 U1 -174.1(13) . . . . ?
C7 Si1 C1 C4 77(2) . . . . ?
C7 Si1 C1 C2 -72(2) . . . . ?
C12 Si4 C3 U1 57(2) . . . . ?
C12 Si4 C3 C4 162(2) . . . . ?
C12 Si4 C3 C2 -40(3) . . . . ?
C8 Si2 C2 U1 81(2) . . . . ?
C8 Si2 C2 C1 -22(3) . . . . ?
C8 Si2 C2 C3 -172(2) . . . . ?
C16 Si3 C4 U1 -55.6(17) . . . . ?
C16 Si3 C4 C1 52(2) . . . . ?
C16 Si3 C4 C3 -159(2) . . . . ?
C11 Si4 C3 U1 152.5(16) . . . . ?
C11 Si4 C3 C4 -102(2) . . . . ?
C11 Si4 C3 C2 56(2) . . . . ?
C13 Si4 C3 U1 -90(2) . . . . ?
C13 Si4 C3 C4 15(3) . . . . ?
C13 Si4 C3 C2 173(2) . . . . ?
C9 Si2 C2 U1 176.3(16) . . . . ?
C9 Si2 C2 C1 73(2) . . . . ?
C9 Si2 C2 C3 -78(2) . . . . ?
C5 Si1 C1 U1 76(2) . . . . ?
C5 Si1 C1 C4 -33(3) . . . . ?
C5 Si1 C1 C2 178(2) . . . . ?
O2 C17 C18 C19 27(5) . . . . ?
C17 O2 C20 C19 53(4) . . . . ?
C17 C18 C19 C20 5(4) . . . . ?
C18 C19 C20 O2 -37(4) . . . . ?
C20 O2 C17 C18 -48(4) . . . . ?
O1 C0AA C1AA C7AA -49(6) . . . . ?
C0AA O1 C8AA C7AA 0(7) . . . . ?
C0AA C1AA C7AA C8AA 49(7) . . . . ?
C1AA C7AA C8AA O1 -30(8) . . . . ?
C8AA O1 C0AA C1AA 30(7) . . . . ?
C9A O1A C1A C2A -38(6) . . . . ?
O1A C9A C7A C2A -9(7) . . . . ?
O1A C1A C2A C7A 34(7) . . . . ?
C1A C2A C7A C9A -16(8) . . . . ?
C7A C9A O1A K1 -143(5) . . . . ?
C7A C9A O1A C1A 28(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.580
_oxdiff_exptl_absorpt_empirical_full_min 0.185
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5120(19) 31558 730 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4880(19) 31233 730 nmt 0.9936 0.0216 -0.0384 -0.0674 0.9621 -0.2662 0.0293
0.2664 0.9688

_twin_special_details            
;
Component 2 rotated by 15.7246° 
 around [0.96 -0.13 -0.23] (reciprocal) or [0.99 -0.13 -0.09] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1966630'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_3                   
;
PROBLEM: Large Hirshfeld Difference C60A --C61A . 0.35 Ang
RESPONSE: Arises from the extensive disorder of coordinated tBuOMe (with partial THF occupancy)
to the sodium counter cation. This has been adequately modelled.
;
# end Validation Reply Form
_audit_creation_date             2019-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;

_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        3
_chemical_formula_moiety         'C32 H76 B Si8 U, C20 H47.7 Na O4'
_chemical_formula_sum            'C52 H123.70 B Na O4 Si8 U'
_chemical_formula_weight         1309.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H95 B Na O4 Si8 U1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.20381(14)
_cell_length_b                   26.1179(3)
_cell_length_c                   20.8685(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5838(11)
_cell_angle_gamma                90
_cell_volume                     7133.65(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      70.8120
_cell_measurement_theta_min      3.7800
_shelx_estimated_absorpt_T_max   0.567
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    8.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2751
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21848
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  32.00   1.00    8.00    --  -36.88  38.00 150.00   81
  2  ω   -106.00 -54.00   1.00    8.00    --  -36.88 178.00 120.00   52
  3  ω     26.00 105.00   1.00    8.00    --   36.88  38.00  60.00   79
  4  ω     21.00  81.00   1.00    8.00    --   36.88  57.00 -30.00   60
  5  ω     76.00 174.00   1.00   15.00    --  107.00  15.00 150.00   98
  6  ω     91.00 175.00   1.00   15.00    --  107.00  45.00  30.00   84
  7  ω     39.00 119.00   1.00   15.00    --  107.00 -45.00  60.00   80
  8  ω     37.00 128.00   1.00   15.00    --  107.00 -30.00-150.00   91
  9  ω     37.00  84.00   1.00   15.00    --  107.00 -30.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1024419000
_diffrn_orient_matrix_UB_12      -0.0160583000
_diffrn_orient_matrix_UB_13      0.0388663000
_diffrn_orient_matrix_UB_21      0.0573585000
_diffrn_orient_matrix_UB_22      0.0351928000
_diffrn_orient_matrix_UB_23      -0.0422391000
_diffrn_orient_matrix_UB_31      -0.0084314000
_diffrn_orient_matrix_UB_32      0.0445430000
_diffrn_orient_matrix_UB_33      0.0474303000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10641
_reflns_number_total             12686
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.357
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.042
_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)+(0.0510P)²+18.0368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C60A, C60B}
{C63A, C63B}
3. Restrained distances
 O1A-C51
 1.42 with sigma of 0.02
 O1A-C47A
 1.42 with sigma of 0.02
 C50A-C47A
 1.52 with sigma of 0.02
 C48A-C47A
 1.52 with sigma of 0.02
 C47A-C49A
 1.52 with sigma of 0.02
 C60B-C61B
 1.5 with sigma of 0.02
 C60B-C62B
 1.5 with sigma of 0.02
 O4A-C60A
 1.45 with sigma of 0.02
 C61B-C62B
 2.45 with sigma of 0.04
 C63B-C62B
 2.45 with sigma of 0.04
 C64A-C62A
 2.45 with sigma of 0.04
 C64B-C61B
 2.45 with sigma of 0.04
 C64A-C60A
 2.35 with sigma of 0.04
 C49B-C50B
 2.35 with sigma of 0.04
 C49B-C47B \\sim C48B-C50B
 with sigma of 0.02
 O4A-C64A \\sim O4B-C64B
 with sigma of 0.02
 C60B-C62B \\sim C60A-C61A
 with sigma of 0.02
 O1B-C50B \\sim O1B-C49B
 with sigma of 0.02
4. Rigid bond restraints
 C64A, C64B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C64A \\sim C64B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O4B \\sim O4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C62A) \\sim Ueq, Uanis(C62B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C64A) \\sim Ueq, Uanis(C64B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C63A) \\sim Ueq, Uanis(C63B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C60B) \\sim Ueq, Uanis(C60A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(O1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C49B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C63A) = Uanis(C63B)
Uanis(C60A) = Uanis(C60B)
Uanis(C64A) = Uanis(C64B)
Uanis(C62A) = Uanis(C62B)
Uanis(C61A) = Uanis(C61B)
Uanis(O1A) = Uanis(O1B)
6. Rigid body (RIGU) restrains
 C47B, C48B, C49B, C50B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C47B, C48A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49B, C49A, C48B, C50B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O1A(0.7) C47A(0.7) C48A(0.7) H48A(0.7) H48B(0.7) H48C(0.7)
 C49A(0.7) H49A(0.7) H49B(0.7) H49C(0.7) C50A(0.7) H50A(0.7) H50B(0.7)
 H50C(0.7) O1B(0.3) C48B(0.3) H48D(0.3) H48E(0.3) C49B(0.3) H49D(0.3) H49E(0.3)
 C50B(0.3) H50D(0.3) H50E(0.3) C47B(0.3) H47A(0.3) H47B(0.3) O4A(0.6) C60A(0.6)
 C63A(0.6) H63A(0.6) H63B(0.6) H63C(0.6) C64A(0.6) H64A(0.6) H64B(0.6)
 H64C(0.6) C61A(0.6) H61A(0.6) H61B(0.6) H61C(0.6) C62A(0.6) H62A(0.6)
 H62B(0.6) H62C(0.6) O4B(0.4) C64B(0.4) H64D(0.4) H64E(0.4) H64F(0.4) C60B(0.4)
 C61B(0.4) H61D(0.4) H61E(0.4) H61F(0.4) C63B(0.4) H63D(0.4) H63E(0.4)
 H63F(0.4) C62B(0.4) H62D(0.4) H62E(0.4) H62F(0.4)
8.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C48B(H48D,H48E), C49B(H49D,H49E), C50B(H50D,H50E), C47B(H47A,
 H47B)
8.b Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C63A(H63A,H63B,H63C), C61A(H61A,H61B,H61C), C63B(H63D,
 H63E,H63F)
8.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C), C21(H21A,H21B,
 H21C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C22(H22A,
 H22B,H22C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C),
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C13(H13A,H13B,
 H13C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C28(H28A,
 H28B,H28C), C39(H39A,H39B,H39C), C33(H33A,H33B,H33C), C31(H31A,H31B,H31C),
 C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C40(H40A,H40B,
 H40C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C34(H34A,H34B,H34C), C41(H41A,
 H41B,H41C), C36(H36A,H36B,H36C), C48A(H48A,H48B,H48C), C49A(H49A,H49B,H49C),
 C50A(H50A,H50B,H50C), C64A(H64A,H64B,H64C), C62A(H62A,H62B,H62C), C64B(H64D,
 H64E,H64F), C61B(H61D,H61E,H61F), C62B(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.14700(2) 0.55901(2) 0.26069(2) 0.02502(7) Uani 1 1 d . . . . .
Si5 Si 0.21046(15) 0.44526(7) 0.39237(9) 0.0418(4) Uani 1 1 d . . . . .
Si6 Si 0.43335(12) 0.52747(7) 0.33892(9) 0.0375(4) Uani 1 1 d . . . . .
Si4 Si -0.18905(12) 0.53146(7) 0.17966(9) 0.0396(4) Uani 1 1 d . . . . .
Si8 Si 0.12304(13) 0.40517(6) 0.21132(8) 0.0346(4) Uani 1 1 d . . . . .
Si2 Si -0.02239(15) 0.69414(7) 0.24987(10) 0.0445(4) Uani 1 1 d . . . . .
Si3 Si 0.05775(13) 0.60373(6) 0.11354(8) 0.0333(3) Uani 1 1 d . . . . .
Si7 Si 0.35294(13) 0.48405(7) 0.15817(8) 0.0357(4) Uani 1 1 d . . . . .
Si1 Si -0.09190(15) 0.56952(8) 0.35765(9) 0.0477(5) Uani 1 1 d . . . . .
Na1 Na 0.42634(19) 0.74484(10) 0.03098(12) 0.0420(6) Uani 1 1 d . . . . .
O3 O 0.3473(4) 0.67537(19) -0.0261(2) 0.0535(13) Uani 1 1 d . . . . .
C24 C 0.0955(6) 0.7262(3) 0.2282(4) 0.0536(19) Uani 1 1 d . . . . .
H24A H 0.1070 0.7157 0.1847 0.080 Uiso 1 1 calc GR . . . .
H24B H 0.1544 0.7163 0.2593 0.080 Uiso 1 1 calc GR . . . .
H24C H 0.0867 0.7635 0.2293 0.080 Uiso 1 1 calc GR . . . .
O2 O 0.5647(4) 0.76678(17) -0.0238(2) 0.0441(11) Uani 1 1 d . . . . .
C1 C -0.0528(4) 0.5459(2) 0.2175(3) 0.0300(12) Uani 1 1 d . . . . .
C29 C -0.0974(7) 0.4991(3) 0.3745(4) 0.063(2) Uani 1 1 d . . . . .
H29A H -0.0451 0.4903 0.4106 0.095 Uiso 1 1 calc GR . . . .
H29B H -0.0850 0.4799 0.3359 0.095 Uiso 1 1 calc GR . . . .
H29C H -0.1651 0.4904 0.3857 0.095 Uiso 1 1 calc GR . . . .
C7 C 0.2791(4) 0.4906(2) 0.2278(3) 0.0287(12) Uani 1 1 d . . . . .
C10 C -0.0085(5) 0.3984(3) 0.2334(4) 0.0492(17) Uani 1 1 d . . . . .
H10A H -0.0582 0.4106 0.1976 0.074 Uiso 1 1 calc GR . . . .
H10B H -0.0146 0.4187 0.2722 0.074 Uiso 1 1 calc GR . . . .
H10C H -0.0220 0.3623 0.2419 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.1886(5) 0.6028(2) 0.1590(3) 0.0361(13) Uani 1 1 d . . . . .
H23A H 0.2161 0.6378 0.1678 0.043 Uiso 1 1 calc R . . . .
H23B H 0.2367 0.5826 0.1367 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0384(5) 0.5498(2) 0.0548(3) 0.0404(15) Uani 1 1 d . . . . .
H21A H 0.0878 0.5526 0.0238 0.061 Uiso 1 1 calc GR . . . .
H21B H -0.0311 0.5513 0.0316 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.0483 0.5172 0.0780 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.2886(5) 0.6806(3) -0.0892(3) 0.0461(16) Uani 1 1 d . . . . .
C9 C 0.1071(6) 0.3985(3) 0.1204(3) 0.0497(17) Uani 1 1 d . . . . .
H9A H 0.0688 0.3671 0.1078 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.1745 0.3967 0.1057 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.0697 0.4281 0.1006 0.075 Uiso 1 1 calc GR . . . .
C30 C -0.1890(6) 0.4996(3) 0.0994(4) 0.0540(19) Uani 1 1 d . . . . .
H30A H -0.1732 0.5249 0.0675 0.081 Uiso 1 1 calc GR . . . .
H30B H -0.2564 0.4847 0.0855 0.081 Uiso 1 1 calc GR . . . .
H30C H -0.1372 0.4725 0.1031 0.081 Uiso 1 1 calc GR . . . .
C32 C -0.2645(5) 0.5918(3) 0.1695(4) 0.054(2) Uani 1 1 d . . . . .
H32A H -0.2553 0.6111 0.2101 0.081 Uiso 1 1 calc GR . . . .
H32B H -0.3370 0.5836 0.1578 0.081 Uiso 1 1 calc GR . . . .
H32C H -0.2408 0.6125 0.1352 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.0104(6) 0.6615(3) 0.0652(3) 0.0501(18) Uani 1 1 d . . . . .
H22A H -0.0634 0.6584 0.0521 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.0452 0.6639 0.0266 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.0246 0.6923 0.0916 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.4310(6) 0.5424(3) 0.4268(3) 0.0527(19) Uani 1 1 d . . . . .
H16A H 0.4075 0.5122 0.4486 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.3844 0.5711 0.4309 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.4999 0.5516 0.4469 0.079 Uiso 1 1 calc GR . . . .
C15 C 0.5342(5) 0.4765(3) 0.3355(4) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.5991 0.4882 0.3592 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.5431 0.4699 0.2903 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.5127 0.4449 0.3551 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.2803(5) 0.4901(3) 0.0747(3) 0.0455(16) Uani 1 1 d . . . . .
H19A H 0.2178 0.4695 0.0718 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.3229 0.4778 0.0428 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.2624 0.5261 0.0660 0.068 Uiso 1 1 calc GR . . . .
C11 C 0.2043(5) 0.3482(2) 0.2400(4) 0.0457(16) Uani 1 1 d . . . . .
H11A H 0.2108 0.3461 0.2873 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.2723 0.3520 0.2265 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.1722 0.3169 0.2212 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.4804(6) 0.5880(3) 0.3049(4) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.4621 0.6173 0.3304 0.094 Uiso 1 1 calc GR . . . .
H17B H 0.4490 0.5921 0.2599 0.094 Uiso 1 1 calc GR . . . .
H17C H 0.5549 0.5865 0.3064 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.4162(6) 0.4193(3) 0.1618(4) 0.0550(19) Uani 1 1 d . . . . .
H18A H 0.4550 0.4143 0.2047 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.4626 0.4173 0.1289 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.3639 0.3926 0.1537 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.3281(6) 0.4063(3) 0.4170(4) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.3877 0.4289 0.4240 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.3370 0.3816 0.3829 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.3211 0.3879 0.4572 0.086 Uiso 1 1 calc GR . . . .
C25 C -0.1339(6) 0.7189(3) 0.1922(4) 0.061(2) Uani 1 1 d . . . . .
H25A H -0.1290 0.7562 0.1888 0.091 Uiso 1 1 calc GR . . . .
H25B H -0.1979 0.7098 0.2084 0.091 Uiso 1 1 calc GR . . . .
H25C H -0.1326 0.7035 0.1495 0.091 Uiso 1 1 calc GR . . . .
C20 C 0.4612(5) 0.5314(3) 0.1578(4) 0.0519(18) Uani 1 1 d . . . . .
H20A H 0.4332 0.5660 0.1508 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.5012 0.5227 0.1229 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.5053 0.5301 0.1994 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.1938(7) 0.4910(3) 0.4594(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.2041 0.4729 0.5008 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.1246 0.5054 0.4524 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.2439 0.5188 0.4598 0.089 Uiso 1 1 calc GR . . . .
C28 C -0.0115(6) 0.6014(3) 0.4272(4) 0.062(2) Uani 1 1 d . . . . .
H28A H -0.0273 0.5867 0.4680 0.093 Uiso 1 1 calc GR . . . .
H28B H -0.0260 0.6382 0.4265 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.0610 0.5960 0.4236 0.093 Uiso 1 1 calc GR . . . .
C39 C 0.3039(7) 0.7357(3) -0.1060(4) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.2816 0.7577 -0.0726 0.096 Uiso 1 1 calc GR . . . .
H39B H 0.2637 0.7435 -0.1478 0.096 Uiso 1 1 calc GR . . . .
H39C H 0.3764 0.7419 -0.1088 0.096 Uiso 1 1 calc GR . . . .
C33 C 0.6719(7) 0.7252(3) -0.0953(4) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.6092 0.7096 -0.1173 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.7288 0.7011 -0.0954 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.6870 0.7566 -0.1178 0.101 Uiso 1 1 calc GR . . . .
C31 C -0.2536(5) 0.4850(3) 0.2289(4) 0.0509(18) Uani 1 1 d . . . . .
H31A H -0.2115 0.4542 0.2366 0.076 Uiso 1 1 calc GR . . . .
H31B H -0.3204 0.4758 0.2056 0.076 Uiso 1 1 calc GR . . . .
H31C H -0.2628 0.5008 0.2704 0.076 Uiso 1 1 calc GR . . . .
C12 C 0.1044(6) 0.3970(3) 0.3922(4) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.1093 0.3717 0.3582 0.086 Uiso 1 1 calc GR . . . .
H12B H 0.0383 0.4145 0.3842 0.086 Uiso 1 1 calc GR . . . .
H12C H 0.1105 0.3798 0.4343 0.086 Uiso 1 1 calc GR . . . .
B1 B 0.2270(7) 0.6248(3) 0.3459(4) 0.048(2) Uani 1 1 d . . . . .
C26 C -0.0362(7) 0.7159(3) 0.3333(4) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.0223 0.7039 0.3633 0.095 Uiso 1 1 calc GR . . . .
H26B H -0.0994 0.7019 0.3461 0.095 Uiso 1 1 calc GR . . . .
H26C H -0.0387 0.7534 0.3343 0.095 Uiso 1 1 calc GR . . . .
C35 C 0.7495(6) 0.7673(3) 0.0063(4) 0.066(2) Uani 1 1 d . . . . .
H35A H 0.7576 0.7988 -0.0179 0.099 Uiso 1 1 calc GR . . . .
H35B H 0.8110 0.7462 0.0070 0.099 Uiso 1 1 calc GR . . . .
H35C H 0.7392 0.7759 0.0507 0.099 Uiso 1 1 calc GR . . . .
C40 C 0.1744(7) 0.6713(4) -0.0860(5) 0.082(3) Uani 1 1 d . . . . .
H40A H 0.1638 0.6355 -0.0745 0.122 Uiso 1 1 calc GR . . . .
H40B H 0.1353 0.6787 -0.1282 0.122 Uiso 1 1 calc GR . . . .
H40C H 0.1513 0.6938 -0.0532 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.1876(4) 0.4638(2) 0.2450(3) 0.0289(12) Uani 1 1 d . . . . .
C5 C 0.2203(4) 0.4772(2) 0.3151(3) 0.0302(12) Uani 1 1 d . . . . .
C6 C 0.3099(4) 0.5035(2) 0.2954(3) 0.0275(11) Uani 1 1 d . . . . .
C27 C -0.2252(7) 0.5964(4) 0.3578(5) 0.075(3) Uani 1 1 d . . . . .
H27A H -0.2738 0.5764 0.3282 0.113 Uiso 1 1 calc GR . . . .
H27B H -0.2265 0.6322 0.3437 0.113 Uiso 1 1 calc GR . . . .
H27C H -0.2441 0.5944 0.4016 0.113 Uiso 1 1 calc GR . . . .
C37 C 0.3265(7) 0.6452(3) -0.1377(4) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.4004 0.6494 -0.1365 0.098 Uiso 1 1 calc GR . . . .
H37B H 0.2923 0.6534 -0.1810 0.098 Uiso 1 1 calc GR . . . .
H37C H 0.3114 0.6097 -0.1270 0.098 Uiso 1 1 calc GR . . . .
C34 C 0.6401(8) 0.6892(3) 0.0117(5) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.6278 0.6982 0.0555 0.124 Uiso 1 1 calc GR . . . .
H34B H 0.7006 0.6672 0.0138 0.124 Uiso 1 1 calc GR . . . .
H34C H 0.5806 0.6708 -0.0103 0.124 Uiso 1 1 calc GR . . . .
C41 C 0.3444(9) 0.6261(3) 0.0016(5) 0.087(3) Uani 1 1 d . . . . .
H41A H 0.3941 0.6243 0.0408 0.130 Uiso 1 1 calc GR . . . .
H41B H 0.3612 0.6004 -0.0295 0.130 Uiso 1 1 calc GR . . . .
H41C H 0.2757 0.6195 0.0127 0.130 Uiso 1 1 calc GR . . . .
C2 C -0.0131(4) 0.5932(2) 0.1836(3) 0.0287(12) Uani 1 1 d . . . . .
C4 C -0.0426(4) 0.5787(2) 0.2795(3) 0.0344(13) Uani 1 1 d . . . . .
C3 C -0.0220(4) 0.6223(2) 0.2399(3) 0.0307(12) Uani 1 1 d . . . . .
C36 C 0.5546(6) 0.8122(3) -0.0610(3) 0.0462(16) Uani 1 1 d . . . . .
H36A H 0.5504 0.8036 -0.1070 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.6141 0.8342 -0.0486 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.4924 0.8303 -0.0532 0.069 Uiso 1 1 calc GR . . . .
C0AA C 0.6577(6) 0.7378(3) -0.0259(4) 0.0474(16) Uani 1 1 d . . . . .
H1 H -0.011(4) 0.512(2) 0.221(3) 0.022(14) Uiso 1 1 d . . . . .
O1A O 0.5048(7) 0.7500(4) 0.1383(4) 0.071(2) Uani 0.7 1 d D . P A 1
C51 C 0.5758(11) 0.7894(6) 0.1535(7) 0.158(7) Uani 1 1 d D U . A 1
H51A H 0.5927 0.8049 0.1135 0.237 Uiso 1 1 calc R . . A 1
H51B H 0.5464 0.8154 0.1793 0.237 Uiso 1 1 calc R . . A 1
H51C H 0.6379 0.7754 0.1782 0.237 Uiso 1 1 calc R . . A 1
C47A C 0.4850(10) 0.7304(6) 0.1958(6) 0.086(5) Uani 0.7 1 d D . P A 1
C48A C 0.443(2) 0.7691(10) 0.2401(10) 0.163(11) Uani 0.7 1 d D U P A 1
H48A H 0.4957 0.7951 0.2533 0.244 Uiso 0.7 1 calc GR . P A 1
H48B H 0.4253 0.7516 0.2785 0.244 Uiso 0.7 1 calc GR . P A 1
H48C H 0.3827 0.7857 0.2171 0.244 Uiso 0.7 1 calc GR . P A 1
C49A C 0.5743(10) 0.7066(6) 0.2336(6) 0.072(4) Uani 0.7 1 d D U P A 1
H49A H 0.6070 0.6831 0.2059 0.108 Uiso 0.7 1 calc GR . P A 1
H49B H 0.5525 0.6876 0.2698 0.108 Uiso 0.7 1 calc GR . P A 1
H49C H 0.6230 0.7333 0.2502 0.108 Uiso 0.7 1 calc GR . P A 1
C50A C 0.4114(16) 0.6878(9) 0.1689(12) 0.151(14) Uani 0.7 1 d D U P A 1
H50A H 0.3528 0.7029 0.1418 0.226 Uiso 0.7 1 calc GR . P A 1
H50B H 0.3876 0.6691 0.2048 0.226 Uiso 0.7 1 calc GR . P A 1
H50C H 0.4469 0.6642 0.1430 0.226 Uiso 0.7 1 calc GR . P A 1
O1B O 0.4631(15) 0.7194(10) 0.1338(10) 0.071(2) Uani 0.3 1 d D U P A 2
C48B C 0.446(4) 0.7281(13) 0.2353(18) 0.090(10) Uani 0.3 1 d D U P A 2
H48D H 0.4094 0.7600 0.2438 0.108 Uiso 0.3 1 calc R . P A 2
H48E H 0.4392 0.7042 0.2714 0.108 Uiso 0.3 1 calc R . P A 2
C49B C 0.560(2) 0.709(2) 0.163(2) 0.154(19) Uani 0.3 1 d D U P A 2
H49D H 0.6126 0.7241 0.1392 0.185 Uiso 0.3 1 calc R . P A 2
H49E H 0.5720 0.6720 0.1692 0.185 Uiso 0.3 1 calc R . P A 2
C50B C 0.385(2) 0.7009(14) 0.1641(17) 0.061(9) Uani 0.3 1 d D U P A 2
H50D H 0.3812 0.6631 0.1651 0.073 Uiso 0.3 1 calc R . P A 2
H50E H 0.3176 0.7162 0.1487 0.073 Uiso 0.3 1 calc R . P A 2
C47B C 0.554(5) 0.740(3) 0.236(3) 0.17(3) Uani 0.3 1 d D U P A 2
H47A H 0.5986 0.7244 0.2729 0.199 Uiso 0.3 1 calc R . P A 2
H47B H 0.5679 0.7775 0.2343 0.199 Uiso 0.3 1 calc R . P A 2
O4A O 0.3209(11) 0.8085(5) 0.0477(7) 0.103(5) Uani 0.6 1 d D U P A 1
C60A C 0.2626(12) 0.8433(6) 0.0780(6) 0.122(5) Uani 0.6 1 d D U P A 1
C63A C 0.3620(14) 0.8635(6) 0.0542(8) 0.157(6) Uani 0.6 1 d . U P A 1
H63A H 0.4197 0.8417 0.0713 0.236 Uiso 0.6 1 calc R . P A 1
H63B H 0.3540 0.8629 0.0068 0.236 Uiso 0.6 1 calc R . P A 1
H63C H 0.3749 0.8987 0.0694 0.236 Uiso 0.6 1 calc R . P A 1
C64A C 0.1911(13) 0.7901(7) 0.0418(10) 0.098(5) Uani 0.6 1 d D U P A 1
H64A H 0.1627 0.7868 -0.0038 0.147 Uiso 0.6 1 calc GR . P A 1
H64B H 0.1527 0.8162 0.0623 0.147 Uiso 0.6 1 calc GR . P A 1
H64C H 0.1858 0.7572 0.0636 0.147 Uiso 0.6 1 calc GR . P A 1
C61A C 0.235(2) 0.8475(15) 0.1436(11) 0.208(17) Uani 0.6 1 d D . P A 1
H61A H 0.2698 0.8204 0.1708 0.312 Uiso 0.6 1 calc R . P A 1
H61B H 0.2570 0.8810 0.1618 0.312 Uiso 0.6 1 calc R . P A 1
H61C H 0.1612 0.8440 0.1423 0.312 Uiso 0.6 1 calc R . P A 1
C62A C 0.2124(19) 0.8815(8) 0.0454(11) 0.119(7) Uani 0.6 1 d D U P A 1
H62A H 0.2373 0.8855 0.0035 0.178 Uiso 0.6 1 calc GR . P A 1
H62B H 0.2239 0.9133 0.0701 0.178 Uiso 0.6 1 calc GR . P A 1
H62C H 0.1392 0.8737 0.0386 0.178 Uiso 0.6 1 calc GR . P A 1
O4B O 0.2844(11) 0.7899(5) 0.0625(7) 0.052(3) Uani 0.4 1 d D U P A 2
C64B C 0.1860(19) 0.7528(11) 0.0722(17) 0.098(5) Uani 0.4 1 d D U P A 2
H64D H 0.1812 0.7250 0.0404 0.147 Uiso 0.4 1 calc GR . P A 2
H64E H 0.1230 0.7731 0.0659 0.147 Uiso 0.4 1 calc GR . P A 2
H64F H 0.1954 0.7384 0.1159 0.147 Uiso 0.4 1 calc GR . P A 2
C60B C 0.2626(12) 0.8433(6) 0.0780(6) 0.122(5) Uani 0.4 1 d D U P A 2
C61B C 0.1527(18) 0.8440(15) 0.057(2) 0.208(17) Uani 0.4 1 d D . P A 2
H61D H 0.1402 0.8376 0.0099 0.312 Uiso 0.4 1 calc GR . P A 2
H61E H 0.1248 0.8775 0.0660 0.312 Uiso 0.4 1 calc GR . P A 2
H61F H 0.1194 0.8173 0.0794 0.312 Uiso 0.4 1 calc GR . P A 2
C63B C 0.3620(14) 0.8635(6) 0.0542(8) 0.157(6) Uani 0.4 1 d D U P A 2
H63D H 0.4212 0.8538 0.0852 0.236 Uiso 0.4 1 calc R . P A 2
H63E H 0.3686 0.8487 0.0118 0.236 Uiso 0.4 1 calc R . P A 2
H63F H 0.3587 0.9009 0.0505 0.236 Uiso 0.4 1 calc R . P A 2
C62B C 0.280(3) 0.8479(18) 0.1501(8) 0.119(7) Uani 0.4 1 d D U P A 2
H62D H 0.2153 0.8445 0.1674 0.178 Uiso 0.4 1 calc GR . P A 2
H62E H 0.3106 0.8814 0.1621 0.178 Uiso 0.4 1 calc GR . P A 2
H62F H 0.3272 0.8208 0.1680 0.178 Uiso 0.4 1 calc GR . P A 2
H1A H 0.268(5) 0.625(2) 0.297(3) 0.031(16) Uiso 1 1 d . . . . .
H1B H 0.274(5) 0.648(2) 0.384(3) 0.039(18) Uiso 1 1 d . . . . .
H1C H 0.209(6) 0.585(3) 0.361(4) 0.06(2) Uiso 1 1 d . . . . .
H1D H 0.151(6) 0.639(3) 0.325(4) 0.07(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Si3 3.3509(16) . ?
U1 C1 2.695(6) . ?
U1 C7 2.649(6) . ?
U1 C23 2.534(6) . ?
U1 B1 2.595(9) . ?
U1 C8 2.573(5) . ?
U1 C5 2.550(6) . ?
U1 C6 2.616(5) . ?
U1 C2 2.638(5) . ?
U1 C4 2.635(6) . ?
U1 C3 2.765(5) . ?
U1 H1 2.47(5) . ?
U1 H1A 2.40(6) . ?
U1 H1C 2.25(8) . ?
U1 H1D 2.48(8) . ?
Si5 C13 1.871(7) . ?
Si5 C14 1.875(8) . ?
Si5 C12 1.883(8) . ?
Si5 C5 1.836(6) . ?
Si6 C16 1.880(7) . ?
Si6 C15 1.892(7) . ?
Si6 C17 1.874(8) . ?
Si6 C6 1.866(6) . ?
Si4 C1 1.904(6) . ?
Si4 C30 1.871(7) . ?
Si4 C32 1.862(7) . ?
Si4 C31 1.867(7) . ?
Si8 C10 1.863(7) . ?
Si8 C9 1.889(7) . ?
Si8 C11 1.886(7) . ?
Si8 C8 1.846(6) . ?
Si2 C24 1.875(8) . ?
Si2 C25 1.888(7) . ?
Si2 C26 1.863(8) . ?
Si2 C3 1.888(6) . ?
Si3 C23 1.858(6) . ?
Si3 C21 1.863(6) . ?
Si3 C22 1.875(6) . ?
Si3 C2 1.857(6) . ?
Si7 C7 1.862(6) . ?
Si7 C19 1.881(7) . ?
Si7 C18 1.883(7) . ?
Si7 C20 1.891(7) . ?
Si1 C29 1.875(8) . ?
Si1 C28 1.878(8) . ?
Si1 C27 1.895(8) . ?
Si1 C4 1.850(6) . ?
Na1 O3 2.340(6) . ?
Na1 O2 2.350(5) . ?
Na1 O1A 2.345(8) . ?
Na1 O1B 2.238(19) . ?
Na1 O4A 2.225(12) . ?
Na1 O4B 2.379(14) . ?
O3 C38 1.442(8) . ?
O3 C41 1.413(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 C36 1.415(7) . ?
O2 C0AA 1.447(8) . ?
C1 C2 1.549(8) . ?
C1 C4 1.543(8) . ?
C1 H1 1.05(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C7 C8 1.480(8) . ?
C7 C6 1.454(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C38 C39 1.503(10) . ?
C38 C40 1.537(10) . ?
C38 C37 1.504(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C0AA 1.521(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 H1A 1.20(6) . ?
B1 H1B 1.11(7) . ?
B1 H1C 1.12(8) . ?
B1 H1D 1.10(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C0AA 1.516(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C8 C5 1.510(8) . ?
C5 C6 1.473(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C0AA 1.527(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C2 C3 1.417(8) . ?
C4 C3 1.453(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1A C51 1.400(12) . ?
O1A C47A 1.360(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C47A C48A 1.521(15) . ?
C47A C49A 1.467(14) . ?
C47A C50A 1.533(16) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
O1B C49B 1.37(3) . ?
O1B C50B 1.37(3) . ?
C48B H48D 0.9900 . ?
C48B H48E 0.9900 . ?
C48B C50B 1.74(4) . ?
C48B C47B 1.46(8) . ?
C49B H49D 0.9900 . ?
C49B H49E 0.9900 . ?
C49B C47B 1.73(5) . ?
C50B H50D 0.9900 . ?
C50B H50E 0.9900 . ?
C47B H47A 0.9900 . ?
C47B H47B 0.9900 . ?
O4A C60A 1.396(14) . ?
O4A C64A 1.769(19) . ?
C60A C63A 1.56(2) . ?
C60A C61A 1.46(2) . ?
C60A C62A 1.33(2) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
O4B C64B 1.65(2) . ?
O4B C60B 1.468(19) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C60B C61B 1.460(18) . ?
C60B C63B 1.56(2) . ?
C60B C62B 1.496(15) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si3 U1 H1 71.6(13) . . ?
Si3 U1 H1A 100.5(14) . . ?
Si3 U1 H1C 142(2) . . ?
Si3 U1 H1D 100.7(19) . . ?
C1 U1 Si3 61.80(13) . . ?
C1 U1 C3 44.71(17) . . ?
C1 U1 H1 22.9(13) . . ?
C1 U1 H1A 141.1(14) . . ?
C1 U1 H1C 125(2) . . ?
C1 U1 H1D 104(2) . . ?
C7 U1 Si3 99.29(12) . . ?
C7 U1 C1 118.47(18) . . ?
C7 U1 C3 155.19(17) . . ?
C7 U1 H1 97.5(13) . . ?
C7 U1 H1A 97.6(15) . . ?
C7 U1 H1C 106(2) . . ?
C7 U1 H1D 138(2) . . ?
C23 U1 Si3 33.28(14) . . ?
C23 U1 C1 95.05(18) . . ?
C23 U1 C7 82.24(18) . . ?
C23 U1 B1 99.2(3) . . ?
C23 U1 C8 104.95(19) . . ?
C23 U1 C5 129.78(19) . . ?
C23 U1 C6 102.76(18) . . ?
C23 U1 C2 65.23(18) . . ?
C23 U1 C4 110.57(19) . . ?
C23 U1 C3 81.84(19) . . ?
C23 U1 H1 102.0(13) . . ?
C23 U1 H1A 74.7(15) . . ?
C23 U1 H1C 123(2) . . ?
C23 U1 H1D 94.8(19) . . ?
B1 U1 Si3 117.3(2) . . ?
B1 U1 C1 127.3(2) . . ?
B1 U1 C7 113.7(2) . . ?
B1 U1 C6 86.1(2) . . ?
B1 U1 C2 114.5(2) . . ?
B1 U1 C4 94.4(2) . . ?
B1 U1 C3 87.6(2) . . ?
B1 U1 H1 144.3(13) . . ?
B1 U1 H1A 27.6(15) . . ?
B1 U1 H1C 25(2) . . ?
B1 U1 H1D 24.9(19) . . ?
C8 U1 Si3 105.89(13) . . ?
C8 U1 C1 92.63(18) . . ?
C8 U1 C7 32.90(17) . . ?
C8 U1 B1 130.9(2) . . ?
C8 U1 C6 47.34(17) . . ?
C8 U1 C2 114.40(17) . . ?
C8 U1 C4 115.20(19) . . ?
C8 U1 C3 137.31(17) . . ?
C8 U1 H1 69.8(13) . . ?
C8 U1 H1A 126.2(14) . . ?
C8 U1 H1C 111(2) . . ?
C8 U1 H1D 153(2) . . ?
C5 U1 Si3 140.07(13) . . ?
C5 U1 C1 109.87(17) . . ?
C5 U1 C7 47.63(18) . . ?
C5 U1 B1 98.9(2) . . ?
C5 U1 C8 34.29(18) . . ?
C5 U1 C6 33.11(17) . . ?
C5 U1 C2 141.44(18) . . ?
C5 U1 C4 114.20(19) . . ?
C5 U1 C3 145.29(18) . . ?
C5 U1 H1 89.2(13) . . ?
C5 U1 H1A 105.1(14) . . ?
C5 U1 H1C 77(2) . . ?
C5 U1 H1D 118.9(19) . . ?
C6 U1 Si3 128.57(13) . . ?
C6 U1 C1 139.05(17) . . ?
C6 U1 C7 32.06(17) . . ?
C6 U1 C2 156.93(17) . . ?
C6 U1 C4 146.09(19) . . ?
C6 U1 C3 172.75(17) . . ?
C6 U1 H1 116.3(13) . . ?
C6 U1 H1A 79.6(14) . . ?
C6 U1 H1C 74(2) . . ?
C6 U1 H1D 111(2) . . ?
C2 U1 Si3 33.53(12) . . ?
C2 U1 C1 33.76(17) . . ?
C2 U1 C7 124.91(17) . . ?
C2 U1 C3 30.30(16) . . ?
C2 U1 H1 52.4(13) . . ?
C2 U1 H1A 113.5(14) . . ?
C2 U1 H1C 129(2) . . ?
C2 U1 H1D 90(2) . . ?
C4 U1 Si3 80.92(14) . . ?
C4 U1 C1 33.62(18) . . ?
C4 U1 C7 147.26(19) . . ?
C4 U1 C2 47.47(18) . . ?
C4 U1 C3 31.10(18) . . ?
C4 U1 H1 51.1(13) . . ?
C4 U1 H1A 114.6(15) . . ?
C4 U1 H1C 92(2) . . ?
C4 U1 H1D 73.0(19) . . ?
C3 U1 Si3 57.92(13) . . ?
C3 U1 H1 67.6(13) . . ?
C3 U1 H1A 96.4(14) . . ?
C3 U1 H1C 99(2) . . ?
C3 U1 H1D 63(2) . . ?
H1 U1 H1A 164(2) . . ?
H1 U1 H1C 131(2) . . ?
H1 U1 H1D 124(2) . . ?
H1A U1 H1C 49(2) . . ?
H1A U1 H1D 42(2) . . ?
H1C U1 H1D 42(3) . . ?
C13 Si5 C14 108.5(4) . . ?
C13 Si5 C12 103.1(4) . . ?
C14 Si5 C12 105.5(4) . . ?
C5 Si5 C13 109.7(3) . . ?
C5 Si5 C14 113.2(3) . . ?
C5 Si5 C12 116.2(3) . . ?
C16 Si6 C15 106.6(4) . . ?
C17 Si6 C16 104.1(4) . . ?
C17 Si6 C15 108.0(4) . . ?
C6 Si6 C16 114.8(3) . . ?
C6 Si6 C15 108.6(3) . . ?
C6 Si6 C17 114.3(3) . . ?
C30 Si4 C1 110.3(3) . . ?
C32 Si4 C1 109.9(3) . . ?
C32 Si4 C30 109.8(4) . . ?
C32 Si4 C31 109.7(3) . . ?
C31 Si4 C1 112.0(3) . . ?
C31 Si4 C30 105.0(3) . . ?
C10 Si8 C9 104.8(3) . . ?
C10 Si8 C11 110.9(3) . . ?
C11 Si8 C9 103.2(3) . . ?
C8 Si8 C10 112.5(3) . . ?
C8 Si8 C9 116.3(3) . . ?
C8 Si8 C11 108.6(3) . . ?
C24 Si2 C25 107.2(4) . . ?
C24 Si2 C3 113.8(3) . . ?
C25 Si2 C3 106.5(3) . . ?
C26 Si2 C24 106.0(4) . . ?
C26 Si2 C25 109.1(4) . . ?
C26 Si2 C3 114.1(3) . . ?
C23 Si3 U1 48.4(2) . . ?
C23 Si3 C21 111.4(3) . . ?
C23 Si3 C22 120.4(3) . . ?
C21 Si3 U1 109.9(2) . . ?
C21 Si3 C22 104.3(3) . . ?
C22 Si3 U1 145.6(2) . . ?
C2 Si3 U1 51.68(17) . . ?
C2 Si3 C23 97.3(3) . . ?
C2 Si3 C21 111.5(3) . . ?
C2 Si3 C22 112.0(3) . . ?
C7 Si7 C19 117.3(3) . . ?
C7 Si7 C18 109.1(3) . . ?
C7 Si7 C20 114.7(3) . . ?
C19 Si7 C18 106.4(3) . . ?
C19 Si7 C20 103.6(3) . . ?
C18 Si7 C20 104.8(4) . . ?
C29 Si1 C28 108.8(4) . . ?
C29 Si1 C27 107.7(4) . . ?
C28 Si1 C27 105.4(4) . . ?
C4 Si1 C29 108.6(3) . . ?
C4 Si1 C28 113.3(3) . . ?
C4 Si1 C27 112.8(4) . . ?
O3 Na1 O2 105.3(2) . . ?
O3 Na1 O1A 130.0(3) . . ?
O3 Na1 O4B 102.1(3) . . ?
O2 Na1 O4B 134.8(4) . . ?
O1A Na1 O2 100.2(2) . . ?
O1B Na1 O3 106.5(6) . . ?
O1B Na1 O2 117.0(5) . . ?
O1B Na1 O4B 87.7(7) . . ?
O4A Na1 O3 114.4(5) . . ?
O4A Na1 O2 115.9(4) . . ?
O4A Na1 O1A 90.8(5) . . ?
C38 O3 Na1 122.8(4) . . ?
C41 O3 Na1 122.1(5) . . ?
C41 O3 C38 114.8(6) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 O2 Na1 116.7(4) . . ?
C36 O2 C0AA 116.1(5) . . ?
C0AA O2 Na1 127.2(4) . . ?
U1 C1 H1 66(3) . . ?
Si4 C1 U1 173.3(3) . . ?
Si4 C1 H1 109(3) . . ?
C2 C1 U1 71.1(3) . . ?
C2 C1 Si4 109.1(4) . . ?
C2 C1 H1 120(3) . . ?
C4 C1 U1 71.1(3) . . ?
C4 C1 Si4 115.6(4) . . ?
C4 C1 C2 86.7(4) . . ?
C4 C1 H1 116(3) . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si7 C7 U1 134.0(3) . . ?
C8 C7 U1 70.7(3) . . ?
C8 C7 Si7 132.3(4) . . ?
C6 C7 U1 72.7(3) . . ?
C6 C7 Si7 132.0(4) . . ?
C6 C7 C8 90.5(4) . . ?
Si8 C10 H10A 109.5 . . ?
Si8 C10 H10B 109.5 . . ?
Si8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
U1 C23 H23A 112.1 . . ?
U1 C23 H23B 112.1 . . ?
Si3 C23 U1 98.3(3) . . ?
Si3 C23 H23A 112.1 . . ?
Si3 C23 H23B 112.1 . . ?
H23A C23 H23B 109.7 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C38 C39 103.4(6) . . ?
O3 C38 C40 110.9(7) . . ?
O3 C38 C37 111.7(6) . . ?
C39 C38 C40 108.9(7) . . ?
C39 C38 C37 111.4(7) . . ?
C37 C38 C40 110.3(7) . . ?
Si8 C9 H9A 109.5 . . ?
Si8 C9 H9B 109.5 . . ?
Si8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C15 H15A 109.5 . . ?
Si6 C15 H15B 109.5 . . ?
Si6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si8 C11 H11A 109.5 . . ?
Si8 C11 H11B 109.5 . . ?
Si8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si7 C18 H18A 109.5 . . ?
Si7 C18 H18B 109.5 . . ?
Si7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C0AA C33 H33A 109.5 . . ?
C0AA C33 H33B 109.5 . . ?
C0AA C33 H33C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
U1 B1 H1A 67(3) . . ?
U1 B1 H1B 169(3) . . ?
U1 B1 H1C 60(4) . . ?
U1 B1 H1D 72(4) . . ?
H1A B1 H1B 109(4) . . ?
H1A B1 H1C 112(5) . . ?
H1A B1 H1D 99(5) . . ?
H1B B1 H1C 115(5) . . ?
H1B B1 H1D 119(5) . . ?
H1C B1 H1D 102(6) . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C0AA C35 H35A 109.5 . . ?
C0AA C35 H35B 109.5 . . ?
C0AA C35 H35C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si8 C8 U1 139.2(3) . . ?
C7 C8 U1 76.4(3) . . ?
C7 C8 Si8 130.6(4) . . ?
C7 C8 C5 89.2(4) . . ?
C5 C8 U1 72.0(3) . . ?
C5 C8 Si8 128.2(4) . . ?
Si5 C5 U1 134.8(3) . . ?
C8 C5 U1 73.7(3) . . ?
C8 C5 Si5 134.6(4) . . ?
C6 C5 U1 75.9(3) . . ?
C6 C5 Si5 127.6(4) . . ?
C6 C5 C8 88.6(4) . . ?
Si6 C6 U1 125.6(3) . . ?
C7 C6 U1 75.2(3) . . ?
C7 C6 Si6 131.7(4) . . ?
C7 C6 C5 91.7(4) . . ?
C5 C6 U1 71.0(3) . . ?
C5 C6 Si6 134.6(4) . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C0AA C34 H34A 109.5 . . ?
C0AA C34 H34B 109.5 . . ?
C0AA C34 H34C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C2 U1 94.8(2) . . ?
C1 C2 U1 75.1(3) . . ?
C1 C2 Si3 135.5(4) . . ?
C3 C2 U1 79.8(3) . . ?
C3 C2 Si3 132.8(5) . . ?
C3 C2 C1 88.8(5) . . ?
Si1 C4 U1 123.9(3) . . ?
C1 C4 U1 75.3(3) . . ?
C1 C4 Si1 131.7(5) . . ?
C3 C4 U1 79.4(3) . . ?
C3 C4 Si1 135.8(5) . . ?
C3 C4 C1 87.8(4) . . ?
Si2 C3 U1 126.2(3) . . ?
C2 C3 U1 69.9(3) . . ?
C2 C3 Si2 128.7(5) . . ?
C2 C3 C4 95.4(5) . . ?
C4 C3 U1 69.5(3) . . ?
C4 C3 Si2 135.5(5) . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C0AA C33 110.8(6) . . ?
O2 C0AA C35 110.7(6) . . ?
O2 C0AA C34 103.5(6) . . ?
C33 C0AA C34 110.7(7) . . ?
C35 C0AA C33 109.9(7) . . ?
C35 C0AA C34 111.2(7) . . ?
C51 O1A Na1 117.1(8) . . ?
C47A O1A Na1 135.1(8) . . ?
C47A O1A C51 106.2(11) . . ?
O1A C51 H51A 109.5 . . ?
O1A C51 H51B 109.5 . . ?
O1A C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1A C47A C48A 114.4(15) . . ?
O1A C47A C49A 113.5(11) . . ?
O1A C47A C50A 97.9(13) . . ?
C48A C47A C50A 116.3(19) . . ?
C49A C47A C48A 106.5(15) . . ?
C49A C47A C50A 108.3(14) . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49B O1B Na1 124(3) . . ?
C50B O1B Na1 117.9(19) . . ?
C50B O1B C49B 116(3) . . ?
H48D C48B H48E 107.4 . . ?
C50B C48B H48D 108.3 . . ?
C50B C48B H48E 108.3 . . ?
C47B C48B H48D 108.3 . . ?
C47B C48B H48E 108.3 . . ?
C47B C48B C50B 116(4) . . ?
O1B C49B H49D 112.0 . . ?
O1B C49B H49E 112.0 . . ?
O1B C49B C47B 99(4) . . ?
H49D C49B H49E 109.6 . . ?
C47B C49B H49D 112.0 . . ?
C47B C49B H49E 112.0 . . ?
O1B C50B C48B 88(2) . . ?
O1B C50B H50D 114.0 . . ?
O1B C50B H50E 114.0 . . ?
C48B C50B H50D 114.0 . . ?
C48B C50B H50E 114.0 . . ?
H50D C50B H50E 111.2 . . ?
C48B C47B C49B 92(4) . . ?
C48B C47B H47A 113.2 . . ?
C48B C47B H47B 113.2 . . ?
C49B C47B H47A 113.2 . . ?
C49B C47B H47B 113.2 . . ?
H47A C47B H47B 110.6 . . ?
C60A O4A Na1 162.0(12) . . ?
C60A O4A C64A 67.7(10) . . ?
C64A O4A Na1 114.0(10) . . ?
O4A C60A C63A 62.4(10) . . ?
O4A C60A C61A 133.7(18) . . ?
C61A C60A C63A 126.4(19) . . ?
C62A C60A O4A 121.4(16) . . ?
C62A C60A C63A 88.0(16) . . ?
C62A C60A C61A 104.8(19) . . ?
C60A C63A H63A 109.5 . . ?
C60A C63A H63B 109.5 . . ?
C60A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
O4A C64A H64A 109.5 . . ?
O4A C64A H64B 109.5 . . ?
O4A C64A H64C 109.5 . . ?
H64A C64A H64B 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C64B O4B Na1 113.8(13) . . ?
C60B O4B Na1 135.7(10) . . ?
C60B O4B C64B 110.4(16) . . ?
O4B C64B H64D 109.5 . . ?
O4B C64B H64E 109.5 . . ?
O4B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
O4B C60B C63B 93.1(11) . . ?
O4B C60B C62B 107(2) . . ?
C61B C60B O4B 99.2(17) . . ?
C61B C60B C63B 138(2) . . ?
C61B C60B C62B 109(2) . . ?
C62B C60B C63B 105.4(16) . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60B C63B H63D 109.5 . . ?
C60B C63B H63E 109.5 . . ?
C60B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?

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 Si3 C2 C1 -73.6(5) . . . . ?
U1 Si3 C2 C3 80.5(5) . . . . ?
U1 C1 C2 Si3 81.6(5) . . . . ?
U1 C1 C2 C3 -79.8(3) . . . . ?
U1 C1 C4 Si1 -122.6(5) . . . . ?
U1 C1 C4 C3 79.6(3) . . . . ?
U1 C7 C8 Si8 144.9(5) . . . . ?
U1 C7 C8 C5 -71.7(3) . . . . ?
U1 C7 C6 Si6 -124.8(5) . . . . ?
U1 C7 C6 C5 69.8(3) . . . . ?
U1 C8 C5 Si5 138.0(5) . . . . ?
U1 C8 C5 C6 -75.7(3) . . . . ?
U1 C5 C6 Si6 121.6(5) . . . . ?
U1 C5 C6 C7 -73.7(3) . . . . ?
U1 C2 C3 Si2 120.9(4) . . . . ?
U1 C2 C3 C4 -65.9(3) . . . . ?
U1 C4 C3 Si2 -121.3(5) . . . . ?
U1 C4 C3 C2 66.2(3) . . . . ?
Si5 C5 C6 U1 -136.4(5) . . . . ?
Si5 C5 C6 Si6 -14.7(9) . . . . ?
Si5 C5 C6 C7 149.9(5) . . . . ?
Si4 C1 C2 U1 -173.0(3) . . . . ?
Si4 C1 C2 Si3 -91.4(6) . . . . ?
Si4 C1 C2 C3 107.3(4) . . . . ?
Si4 C1 C4 U1 179.3(3) . . . . ?
Si4 C1 C4 Si1 56.7(7) . . . . ?
Si4 C1 C4 C3 -101.1(4) . . . . ?
Si8 C8 C5 U1 -139.2(5) . . . . ?
Si8 C8 C5 Si5 -1.3(9) . . . . ?
Si8 C8 C5 C6 145.0(5) . . . . ?
Si3 C2 C3 U1 -87.1(5) . . . . ?
Si3 C2 C3 Si2 33.8(8) . . . . ?
Si3 C2 C3 C4 -153.0(5) . . . . ?
Si7 C7 C8 U1 -132.7(5) . . . . ?
Si7 C7 C8 Si8 12.2(8) . . . . ?
Si7 C7 C8 C5 155.7(5) . . . . ?
Si7 C7 C6 U1 134.4(5) . . . . ?
Si7 C7 C6 Si6 9.6(9) . . . . ?
Si7 C7 C6 C5 -155.8(5) . . . . ?
Si1 C4 C3 U1 128.4(6) . . . . ?
Si1 C4 C3 Si2 7.1(10) . . . . ?
Si1 C4 C3 C2 -165.4(5) . . . . ?
Na1 O3 C38 C39 5.6(8) . . . . ?
Na1 O3 C38 C40 -111.0(6) . . . . ?
Na1 O3 C38 C37 125.5(6) . . . . ?
Na1 O2 C0AA C33 122.2(6) . . . . ?
Na1 O2 C0AA C35 -115.6(6) . . . . ?
Na1 O2 C0AA C34 3.6(8) . . . . ?
Na1 O1A C47A C48A -106.0(18) . . . . ?
Na1 O1A C47A C49A 131.5(12) . . . . ?
Na1 O1A C47A C50A 17.5(18) . . . . ?
Na1 O1B C49B C47B 136(3) . . . . ?
Na1 O1B C50B C48B -146(2) . . . . ?
Na1 O4A C60A C63A 106(5) . . . . ?
Na1 O4A C60A C61A -10(6) . . . . ?
Na1 O4A C60A C62A 174(4) . . . . ?
Na1 O4B C60B C61B 149(2) . . . . ?
Na1 O4B C60B C63B 9.8(18) . . . . ?
Na1 O4B C60B C62B -97(2) . . . . ?
C24 Si2 C3 U1 34.0(5) . . . . ?
C24 Si2 C3 C2 -58.3(6) . . . . ?
C24 Si2 C3 C4 131.3(6) . . . . ?
C1 C2 C3 U1 75.1(3) . . . . ?
C1 C2 C3 Si2 -164.0(5) . . . . ?
C1 C2 C3 C4 9.2(4) . . . . ?
C1 C4 C3 U1 -75.5(3) . . . . ?
C1 C4 C3 Si2 163.2(5) . . . . ?
C1 C4 C3 C2 -9.3(4) . . . . ?
C29 Si1 C4 U1 -69.1(5) . . . . ?
C29 Si1 C4 C1 31.8(7) . . . . ?
C29 Si1 C4 C3 179.0(6) . . . . ?
C7 C8 C5 U1 75.9(3) . . . . ?
C7 C8 C5 Si5 -146.1(5) . . . . ?
C7 C8 C5 C6 0.2(4) . . . . ?
C10 Si8 C8 U1 -42.3(5) . . . . ?
C10 Si8 C8 C7 -163.5(5) . . . . ?
C10 Si8 C8 C5 65.8(6) . . . . ?
C23 Si3 C2 U1 -17.5(3) . . . . ?
C23 Si3 C2 C1 -91.1(6) . . . . ?
C23 Si3 C2 C3 63.0(6) . . . . ?
C21 Si3 C23 U1 -98.2(3) . . . . ?
C21 Si3 C2 U1 98.9(3) . . . . ?
C21 Si3 C2 C1 25.3(6) . . . . ?
C21 Si3 C2 C3 179.5(5) . . . . ?
C9 Si8 C8 U1 78.6(5) . . . . ?
C9 Si8 C8 C7 -42.5(6) . . . . ?
C9 Si8 C8 C5 -173.3(5) . . . . ?
C22 Si3 C23 U1 139.3(3) . . . . ?
C22 Si3 C2 U1 -144.6(3) . . . . ?
C22 Si3 C2 C1 141.8(6) . . . . ?
C22 Si3 C2 C3 -64.0(6) . . . . ?
C16 Si6 C6 U1 73.7(4) . . . . ?
C16 Si6 C6 C7 176.2(5) . . . . ?
C16 Si6 C6 C5 -24.6(7) . . . . ?
C15 Si6 C6 U1 -167.2(4) . . . . ?
C15 Si6 C6 C7 -64.7(6) . . . . ?
C15 Si6 C6 C5 94.6(6) . . . . ?
C19 Si7 C7 U1 -50.2(5) . . . . ?
C19 Si7 C7 C8 54.8(6) . . . . ?
C19 Si7 C7 C6 -158.6(5) . . . . ?
C11 Si8 C8 U1 -165.5(4) . . . . ?
C11 Si8 C8 C7 73.3(6) . . . . ?
C11 Si8 C8 C5 -57.4(6) . . . . ?
C17 Si6 C6 U1 -46.6(5) . . . . ?
C17 Si6 C6 C7 56.0(7) . . . . ?
C17 Si6 C6 C5 -144.8(6) . . . . ?
C18 Si7 C7 U1 -171.2(4) . . . . ?
C18 Si7 C7 C8 -66.1(6) . . . . ?
C18 Si7 C7 C6 80.4(6) . . . . ?
C13 Si5 C5 U1 -152.7(4) . . . . ?
C13 Si5 C5 C8 92.2(6) . . . . ?
C13 Si5 C5 C6 -43.4(6) . . . . ?
C25 Si2 C3 U1 151.9(4) . . . . ?
C25 Si2 C3 C2 59.5(6) . . . . ?
C25 Si2 C3 C4 -110.9(6) . . . . ?
C20 Si7 C7 U1 71.6(5) . . . . ?
C20 Si7 C7 C8 176.7(5) . . . . ?
C20 Si7 C7 C6 -36.7(6) . . . . ?
C14 Si5 C5 U1 -31.4(5) . . . . ?
C14 Si5 C5 C8 -146.5(6) . . . . ?
C14 Si5 C5 C6 77.9(6) . . . . ?
C28 Si1 C4 U1 52.0(5) . . . . ?
C28 Si1 C4 C1 152.8(6) . . . . ?
C28 Si1 C4 C3 -59.9(7) . . . . ?
C12 Si5 C5 U1 90.9(5) . . . . ?
C12 Si5 C5 C8 -24.1(7) . . . . ?
C12 Si5 C5 C6 -159.7(5) . . . . ?
C26 Si2 C3 U1 -87.8(4) . . . . ?
C26 Si2 C3 C2 179.9(5) . . . . ?
C26 Si2 C3 C4 9.5(7) . . . . ?
C8 C7 C6 U1 -69.6(3) . . . . ?
C8 C7 C6 Si6 165.6(5) . . . . ?
C8 C7 C6 C5 0.2(4) . . . . ?
C8 C5 C6 U1 73.5(3) . . . . ?
C8 C5 C6 Si6 -164.8(5) . . . . ?
C8 C5 C6 C7 -0.2(4) . . . . ?
C6 C7 C8 U1 71.5(3) . . . . ?
C6 C7 C8 Si8 -143.6(5) . . . . ?
C6 C7 C8 C5 -0.2(4) . . . . ?
C27 Si1 C4 U1 171.6(4) . . . . ?
C27 Si1 C4 C1 -87.5(6) . . . . ?
C27 Si1 C4 C3 59.7(8) . . . . ?
C41 O3 C38 C39 179.2(8) . . . . ?
C41 O3 C38 C40 62.6(9) . . . . ?
C41 O3 C38 C37 -61.0(9) . . . . ?
C2 Si3 C23 U1 18.4(3) . . . . ?
C2 C1 C4 U1 -71.2(3) . . . . ?
C2 C1 C4 Si1 166.3(5) . . . . ?
C2 C1 C4 C3 8.5(4) . . . . ?
C4 C1 C2 U1 71.1(3) . . . . ?
C4 C1 C2 Si3 152.7(5) . . . . ?
C4 C1 C2 C3 -8.7(4) . . . . ?
C36 O2 C0AA C33 -55.0(8) . . . . ?
C36 O2 C0AA C35 67.2(8) . . . . ?
C36 O2 C0AA C34 -173.7(7) . . . . ?
C51 O1A C47A C48A 58.6(18) . . . . ?
C51 O1A C47A C49A -63.9(17) . . . . ?
C51 O1A C47A C50A -177.9(14) . . . . ?
O1B C49B C47B C48B 33(5) . . . . ?
C49B O1B C50B C48B 49(4) . . . . ?
C50B O1B C49B C47B -61(5) . . . . ?
C50B C48B C47B C49B -8(6) . . . . ?
C47B C48B C50B O1B -19(5) . . . . ?
C64A O4A C60A C63A -155.2(14) . . . . ?
C64A O4A C60A C61A 89(3) . . . . ?
C64A O4A C60A C62A -86.7(19) . . . . ?
C64B O4B C60B C61B -33(3) . . . . ?
C64B O4B C60B C63B -172.7(17) . . . . ?
C64B O4B C60B C62B 80(2) . . . . ?

_olex2_date_sample_data_collection 2019-02-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tBuOMe with a few drops of THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
