# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1841469'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        3
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         'C106 H156 O6 Si12 U4'
_chemical_formula_sum            'C106 H156 O6 Si12 U4'
_chemical_formula_weight         2815.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6651(4)
_cell_length_b                   16.1115(5)
_cell_length_c                   19.1954(6)
_cell_angle_alpha                101.395(3)
_cell_angle_beta                 104.401(3)
_cell_angle_gamma                111.570(3)
_cell_volume                     3341.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11293
_cell_measurement_theta_min      4.3540
_cell_measurement_theta_max      71.1220

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown-red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    14.816
_shelx_estimated_absorpt_T_min   0.095
_shelx_estimated_absorpt_T_max   0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79504
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.864
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            18388
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.850
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_full        67.075
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11780
_reflns_number_gt                10282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    
;
DirDiff 2008 (P.T. Beurskens, G. Beurskens, R. de Gelder, S. Garcia-Granda, R.O. Gould, and J.M.M. Smits (2008)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+2.9683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11780
_refine_ls_number_parameters     574
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_restrained_S_all      0.829
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 614 122 ' '
_platon_squeeze_details          
;
A highly dissordered molecule of crystallisation solvent (n-heptane) could not be properly modelled. This disorder
was treated using the SQUEEZE routine in PLATON.
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0606(4) 0.9229(3) 0.1957(2) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.0716(4) 0.9930(3) 0.1790(2) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.0731(3) 1.0570(3) 0.1375(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.0315(4) 1.0254(3) 0.0599(2) 0.0236(7) Uani 1 1 d . . . . .
C5 C 0.0204(4) 1.0685(3) -0.0019(2) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.1775(4) 0.7413(3) 0.1433(3) 0.0391(10) Uani 1 1 d . . . . .
C7 C 0.0763(4) 0.6998(3) 0.0744(3) 0.0363(10) Uani 1 1 d . . . . .
H7 H 0.056175 0.731732 0.040407 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0106(4) 0.6039(3) 0.0645(3) 0.0384(10) Uani 1 1 d . . . . .
H8 H -0.060090 0.560127 0.022450 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0668(4) 0.5840(3) 0.1269(3) 0.0439(12) Uani 1 1 d . . . . .
H9 H 0.040165 0.524801 0.135338 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1709(5) 0.6678(4) 0.1757(3) 0.0476(13) Uani 1 1 d . . . . .
H10 H 0.226743 0.673924 0.222095 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0482(7) 0.6321(4) 0.2963(3) 0.0613(17) Uani 1 1 d . . . . .
H11 H 0.093223 0.597773 0.287488 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0963(6) 0.7299(4) 0.3297(3) 0.0563(16) Uani 1 1 d . . . . .
H12 H 0.179478 0.773135 0.346405 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0771(7) 0.5938(4) 0.2784(3) 0.0595(17) Uani 1 1 d . . . . .
H13 H -0.132618 0.529144 0.254604 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1066(7) 0.6683(4) 0.3020(3) 0.0560(15) Uani 1 1 d . . . . .
H14 H -0.185933 0.661914 0.296954 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0005(7) 0.7538(4) 0.3343(3) 0.0520(15) Uani 1 1 d . . . . .
C16 C -0.2795(5) 0.6149(4) 0.1375(3) 0.0415(11) Uani 1 1 d . . . . .
H16 H -0.314816 0.579340 0.166552 0.050 Uiso 1 1 calc R U . . .
C17 C -0.2418(5) 0.7122(4) 0.1522(3) 0.0441(12) Uani 1 1 d . . . . .
H17 H -0.245346 0.753712 0.193233 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1978(4) 0.7373(3) 0.0951(3) 0.0396(11) Uani 1 1 d . . . . .
H18 H -0.167869 0.798420 0.090283 0.048 Uiso 1 1 calc R U . . .
C19 C -0.2062(4) 0.6568(3) 0.0474(3) 0.0325(9) Uani 1 1 d . . . . .
H19 H -0.181996 0.654137 0.004298 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2565(4) 0.5780(3) 0.0725(3) 0.0339(9) Uani 1 1 d . . . . .
C21 C -0.0660(5) 1.2205(5) 0.1217(3) 0.0503(14) Uani 1 1 d . . . . .
H21 H -0.075871 1.172415 0.079512 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1187(5) 1.2048(4) 0.1782(3) 0.0497(14) Uani 1 1 d . . . . .
C23 C -0.0798(5) 1.2966(4) 0.2288(3) 0.0462(12) Uani 1 1 d . . . . .
H23 H -0.101436 1.309908 0.272264 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0050(7) 1.3641(4) 0.2047(3) 0.0552(15) Uani 1 1 d . . . . .
H24 H 0.034229 1.430322 0.229325 0.066 Uiso 1 1 calc R U . . .
C25 C 0.0016(6) 1.3161(5) 0.1373(3) 0.0565(15) Uani 1 1 d . . . . .
H25 H 0.044904 1.344382 0.107768 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1509(5) 1.3113(4) 0.4013(3) 0.0396(11) Uani 1 1 d . . . . .
C27 C 0.0384(5) 1.2331(4) 0.3598(3) 0.0494(13) Uani 1 1 d . . . . .
H27 H -0.038240 1.233243 0.353884 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0553(6) 1.1554(4) 0.3285(3) 0.0574(16) Uani 1 1 d . . . . .
H28 H -0.007107 1.094771 0.297383 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1795(7) 1.1820(5) 0.3509(3) 0.0592(18) Uani 1 1 d . . . . .
H29 H 0.217200 1.142920 0.338169 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2391(5) 1.2779(4) 0.3960(3) 0.0445(12) Uani 1 1 d . . . . .
H30 H 0.324451 1.314275 0.419145 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3810(6) 1.3833(5) 0.3060(3) 0.0592(11) Uani 1 1 d . . . . .
H31 H 0.424932 1.376146 0.350501 0.071 Uiso 1 1 calc R U . . .
C32A C 0.328(2) 1.4885(14) 0.5325(11) 0.089(3) Uani 0.485(12) 1 d . . P A 3
H32A H 0.384973 1.509943 0.506514 0.133 Uiso 0.485(12) 1 calc R U P A 3
H32B H 0.333706 1.543161 0.569520 0.133 Uiso 0.485(12) 1 calc R U P A 3
H32C H 0.346870 1.446813 0.558858 0.133 Uiso 0.485(12) 1 calc R U P A 3
C37A C 0.140(2) 1.4153(13) 0.5473(10) 0.089(3) Uani 0.485(12) 1 d . . P A 3
H37A H 0.051797 1.379881 0.532225 0.133 Uiso 0.485(12) 1 calc R U P A 3
H37B H 0.180003 1.381688 0.572071 0.133 Uiso 0.485(12) 1 calc R U P A 3
H37C H 0.166838 1.478036 0.582733 0.133 Uiso 0.485(12) 1 calc R U P A 3
C32B C 0.360(2) 1.5049(13) 0.5033(10) 0.089(3) Uani 0.515(12) 1 d . . P A 4
H32D H 0.400283 1.474820 0.532809 0.133 Uiso 0.515(12) 1 calc R U P A 4
H32E H 0.387060 1.509789 0.460031 0.133 Uiso 0.515(12) 1 calc R U P A 4
H32F H 0.381189 1.568091 0.535649 0.133 Uiso 0.515(12) 1 calc R U P A 4
C37B C 0.0522(19) 1.3917(12) 0.5131(9) 0.089(3) Uani 0.515(12) 1 d . . P A 4
H37D H 0.066484 1.352397 0.543917 0.133 Uiso 0.515(12) 1 calc R U P A 4
H37E H 0.056694 1.448962 0.545585 0.133 Uiso 0.515(12) 1 calc R U P A 4
H37F H -0.028332 1.356461 0.473444 0.133 Uiso 0.515(12) 1 calc R U P A 4
C33 C 0.3568(5) 1.3319(4) 0.2317(3) 0.0472(13) Uani 1 1 d . . . . .
C34 C 0.1278(8) 1.4971(5) 0.4136(4) 0.077(2) Uani 1 1 d . . . . .
H34A H 0.044728 1.458030 0.377631 0.115 Uiso 1 1 calc R U . . .
H34B H 0.129950 1.550566 0.449715 0.115 Uiso 1 1 calc R U . . .
H34C H 0.181668 1.520429 0.385944 0.115 Uiso 1 1 calc R U . . .
C35 C 0.2896(6) 1.3661(4) 0.1846(3) 0.0592(11) Uani 1 1 d . . . . .
H35 H 0.259217 1.344023 0.130643 0.071 Uiso 1 1 calc R U . . .
C36 C 0.2750(8) 1.4382(4) 0.2305(5) 0.079(2) Uani 1 1 d . . . . .
H36 H 0.234618 1.473667 0.213327 0.094 Uiso 1 1 calc R U . . .
C38A C -0.2254(14) 0.9825(14) 0.1419(12) 0.070(3) Uani 0.53(2) 1 d . . P B 1
H38A H -0.201995 0.978097 0.096787 0.105 Uiso 0.53(2) 1 calc R U P B 1
H38B H -0.160889 0.985972 0.184639 0.105 Uiso 0.53(2) 1 calc R U P B 1
H38C H -0.300697 0.926802 0.131480 0.105 Uiso 0.53(2) 1 calc R U P B 1
C41A C -0.3743(13) 1.1120(14) 0.0909(10) 0.070(3) Uani 0.53(2) 1 d . . P B 1
H41A H -0.356591 1.108180 0.043784 0.105 Uiso 0.53(2) 1 calc R U P B 1
H41B H -0.455181 1.062492 0.080420 0.105 Uiso 0.53(2) 1 calc R U P B 1
H41C H -0.371662 1.173833 0.111216 0.105 Uiso 0.53(2) 1 calc R U P B 1
C40A C -0.2938(15) 1.1036(15) 0.2501(12) 0.070(3) Uani 0.53(2) 1 d . . P B 1
H40A H -0.363250 1.044633 0.242117 0.105 Uiso 0.53(2) 1 calc R U P B 1
H40B H -0.225474 1.114957 0.294352 0.105 Uiso 0.53(2) 1 calc R U P B 1
H40C H -0.316139 1.155853 0.258877 0.105 Uiso 0.53(2) 1 calc R U P B 1
C38B C -0.2408(16) 0.9917(16) 0.1145(13) 0.070(3) Uani 0.47(2) 1 d . . P B 2
H38D H -0.165560 0.990227 0.142177 0.105 Uiso 0.47(2) 1 calc R U P B 2
H38E H -0.310455 0.934344 0.109256 0.105 Uiso 0.47(2) 1 calc R U P B 2
H38F H -0.241291 0.995053 0.064038 0.105 Uiso 0.47(2) 1 calc R U P B 2
C41B C -0.3918(15) 1.0752(15) 0.1029(12) 0.070(3) Uani 0.47(2) 1 d . . P B 2
H41D H -0.413365 1.125450 0.122009 0.105 Uiso 0.47(2) 1 calc R U P B 2
H41E H -0.385463 1.074958 0.052974 0.105 Uiso 0.47(2) 1 calc R U P B 2
H41F H -0.454627 1.014250 0.098191 0.105 Uiso 0.47(2) 1 calc R U P B 2
C40B C -0.2677(17) 1.0923(17) 0.2658(13) 0.070(3) Uani 0.47(2) 1 d . . P B 2
H40D H -0.190356 1.103079 0.301996 0.105 Uiso 0.47(2) 1 calc R U P B 2
H40E H -0.290540 1.141755 0.284877 0.105 Uiso 0.47(2) 1 calc R U P B 2
H40F H -0.330656 1.030696 0.259726 0.105 Uiso 0.47(2) 1 calc R U P B 2
C39 C 0.3300(7) 1.4471(5) 0.3045(5) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.333072 1.489699 0.347774 0.106 Uiso 1 1 calc R U . . .
C42 C 0.5936(6) 1.3361(7) 0.2276(5) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.630240 1.369729 0.282334 0.139 Uiso 1 1 calc R U . . .
H42B H 0.635861 1.298982 0.213509 0.139 Uiso 1 1 calc R U . . .
H42C H 0.600386 1.381593 0.199854 0.139 Uiso 1 1 calc R U . . .
C43 C 0.4195(7) 1.1725(6) 0.2591(5) 0.081(2) Uani 1 1 d . . . . .
H43A H 0.458173 1.208569 0.313326 0.121 Uiso 1 1 calc R U . . .
H43B H 0.334223 1.130584 0.248101 0.121 Uiso 1 1 calc R U . . .
H43C H 0.461350 1.134843 0.245419 0.121 Uiso 1 1 calc R U . . .
C44 C 0.3564(5) 1.1902(5) 0.0998(4) 0.0578(15) Uani 1 1 d . . . . .
H44A H 0.362337 1.235235 0.071621 0.087 Uiso 1 1 calc R U . . .
H44B H 0.397913 1.152665 0.085267 0.087 Uiso 1 1 calc R U . . .
H44C H 0.270786 1.148406 0.087948 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3587(6) 0.9260(5) 0.2733(4) 0.073(2) Uani 1 1 d . . . . .
H45A H 0.429589 0.986067 0.286137 0.109 Uiso 1 1 calc R U . . .
H45B H 0.291539 0.938082 0.281342 0.109 Uiso 1 1 calc R U . . .
H45C H 0.379123 0.890118 0.305684 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2784(6) 0.9222(4) 0.1069(4) 0.0563(14) Uani 1 1 d . . . . .
H46A H 0.254636 0.883528 0.054274 0.085 Uiso 1 1 calc R U . . .
H46B H 0.211762 0.936512 0.113040 0.085 Uiso 1 1 calc R U . . .
H46C H 0.350561 0.981124 0.118848 0.085 Uiso 1 1 calc R U . . .
C47 C 0.4399(5) 0.8302(5) 0.1598(5) 0.075(2) Uani 1 1 d . . . . .
H47A H 0.417482 0.793855 0.106718 0.113 Uiso 1 1 calc R U . . .
H47B H 0.512929 0.889247 0.173873 0.113 Uiso 1 1 calc R U . . .
H47C H 0.456090 0.793415 0.192566 0.113 Uiso 1 1 calc R U . . .
C48 C 0.1684(8) 0.9644(5) 0.4098(4) 0.085(3) Uani 1 1 d . . . . .
H48A H 0.177876 0.975069 0.362760 0.127 Uiso 1 1 calc R U . . .
H48B H 0.179830 1.022900 0.444792 0.127 Uiso 1 1 calc R U . . .
H48C H 0.229056 0.944678 0.433480 0.127 Uiso 1 1 calc R U . . .
C49A C 0.015(3) 0.862(2) 0.4833(16) 0.072(5) Uani 0.48(4) 1 d . U P C 5
H49A H -0.063852 0.813475 0.478486 0.107 Uiso 0.48(4) 1 calc R U P C 5
H49B H 0.079050 0.844405 0.505244 0.107 Uiso 0.48(4) 1 calc R U P C 5
H49C H 0.029823 0.922626 0.516556 0.107 Uiso 0.48(4) 1 calc R U P C 5
C49B C -0.040(3) 0.8554(18) 0.4731(14) 0.072(5) Uani 0.52(4) 1 d . U P C 6
H49D H -0.121913 0.804281 0.454562 0.107 Uiso 0.52(4) 1 calc R U P C 6
H49E H 0.015610 0.840134 0.508224 0.107 Uiso 0.52(4) 1 calc R U P C 6
H49F H -0.039198 0.914169 0.499674 0.107 Uiso 0.52(4) 1 calc R U P C 6
C50 C -0.1028(8) 0.9028(5) 0.3355(4) 0.071(2) Uani 1 1 d . . . . .
H50A H -0.184049 0.853184 0.324150 0.107 Uiso 1 1 calc R U . . .
H50B H -0.094113 0.962496 0.366831 0.107 Uiso 1 1 calc R U . . .
H50C H -0.091204 0.909582 0.287960 0.107 Uiso 1 1 calc R U . . .
C51 C -0.2307(5) 0.3889(4) 0.0546(4) 0.0516(14) Uani 1 1 d . . . . .
H51A H -0.149597 0.418470 0.051926 0.077 Uiso 1 1 calc R U . . .
H51B H -0.223546 0.393931 0.107467 0.077 Uiso 1 1 calc R U . . .
H51C H -0.270988 0.322254 0.023584 0.077 Uiso 1 1 calc R U . . .
C52 C -0.4741(5) 0.3907(4) 0.0246(4) 0.0610(17) Uani 1 1 d . . . . .
H52A H -0.465483 0.395182 0.077599 0.091 Uiso 1 1 calc R U . . .
H52B H -0.523898 0.421650 0.006304 0.091 Uiso 1 1 calc R U . . .
H52C H -0.513325 0.324214 -0.006624 0.091 Uiso 1 1 calc R U . . .
C53 C -0.3358(7) 0.4419(5) -0.0822(3) 0.0629(17) Uani 1 1 d . . . . .
H53A H -0.255023 0.473070 -0.084859 0.094 Uiso 1 1 calc R U . . .
H53B H -0.374699 0.375515 -0.113760 0.094 Uiso 1 1 calc R U . . .
H53C H -0.385272 0.472951 -0.100833 0.094 Uiso 1 1 calc R U . . .
O1 O 0.0536(3) 0.8537(2) 0.21860(19) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.1154(3) 1.1471(2) 0.17585(15) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.0430(3) 1.1479(2) -0.00448(17) 0.0344(7) Uani 1 1 d . . . . .
Si1 Si 0.42828(13) 1.25485(13) 0.20281(10) 0.0552(4) Uani 1 1 d . . . . .
Si2 Si 0.31267(12) 0.85706(10) 0.17188(9) 0.0449(3) Uani 1 1 d . . . . .
Si3 Si -0.32164(11) 0.44954(9) 0.01825(8) 0.0365(3) Uani 1 1 d . . . . .
Si4 Si -0.25053(14) 1.09492(15) 0.16694(12) 0.0706(6) Uani 1 1 d . . . . .
Si5 Si 0.1783(2) 1.42663(13) 0.46519(8) 0.0584(4) Uani 1 1 d . . . . .
Si6 Si 0.0134(2) 0.87056(11) 0.38794(9) 0.0651(5) Uani 1 1 d . . . . .
U1 U 0.13133(2) 1.27396(2) 0.24983(2) 0.02586(5) Uani 1 1 d . . . . .
U2 U -0.03227(2) 0.69424(2) 0.18132(2) 0.02746(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.203(6) . ?
C1 O1 1.260(5) . ?
C2 C3 1.419(6) . ?
C3 O2 1.321(5) . ?
C3 C4 1.368(6) . ?
C4 C5 1.483(6) 2_575 ?
C4 C5 1.491(5) . ?
C5 O3 1.217(5) . ?
C6 C7 1.420(7) . ?
C6 C10 1.428(7) . ?
C6 Si2 1.869(5) . ?
C6 U2 2.805(5) . ?
C7 C8 1.405(7) . ?
C7 U2 2.738(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(8) . ?
C8 U2 2.709(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(7) . ?
C9 U2 2.716(5) . ?
C9 H9 0.9500 . ?
C10 U2 2.782(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(8) . ?
C11 C13 1.393(10) . ?
C11 U2 2.724(5) . ?
C11 H11 0.9500 . ?
C12 C15 1.419(10) . ?
C12 U2 2.729(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(9) . ?
C13 U2 2.731(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(9) . ?
C14 U2 2.758(5) . ?
C14 H14 0.9500 . ?
C15 Si6 1.884(6) . ?
C15 U2 2.776(5) . ?
C16 C20 1.417(7) . ?
C16 C17 1.405(8) . ?
C16 U2 2.732(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(8) . ?
C17 U2 2.707(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(7) . ?
C18 U2 2.722(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.431(6) . ?
C19 U2 2.723(4) . ?
C19 H19 0.9500 . ?
C20 Si3 1.875(5) . ?
C20 U2 2.744(5) . ?
C21 C25 1.384(10) . ?
C21 C22 1.426(9) . ?
C21 U1 2.750(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.425(8) . ?
C22 Si4 1.861(7) . ?
C22 U1 2.792(5) . ?
C23 C24 1.397(9) . ?
C23 U1 2.773(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(8) . ?
C24 U1 2.727(5) . ?
C24 H24 0.9500 . ?
C25 U1 2.731(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(8) . ?
C26 C30 1.423(8) . ?
C26 Si5 1.868(5) . ?
C26 U1 2.777(5) . ?
C27 C28 1.392(9) . ?
C27 U1 2.736(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(10) . ?
C28 U1 2.715(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(8) . ?
C29 U1 2.746(5) . ?
C29 H29 0.9500 . ?
C30 U1 2.775(5) . ?
C30 H30 0.9500 . ?
C31 C39 1.403(12) . ?
C31 C33 1.394(9) . ?
C31 U1 2.779(6) . ?
C31 H31 0.9500 . ?
C32A Si5 1.77(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C37A Si5 1.784(19) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C32B Si5 2.02(2) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C37B Si5 2.00(2) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C33 C35 1.415(9) . ?
C33 Si1 1.863(7) . ?
C33 U1 2.795(5) . ?
C34 Si5 1.827(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.413(9) . ?
C35 U1 2.754(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.369(12) . ?
C36 U1 2.762(6) . ?
C36 H36 0.9500 . ?
C38A Si4 1.94(2) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C41A Si4 2.00(2) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C40A Si4 1.81(2) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B Si4 1.83(2) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C41B Si4 1.774(18) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C40B Si4 1.97(3) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C39 U1 2.753(6) . ?
C39 H39 0.9500 . ?
C42 Si1 1.888(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si1 1.859(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si1 1.848(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Si2 1.862(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 Si2 1.853(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Si2 1.870(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si6 1.864(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49A Si6 1.86(3) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B Si6 1.94(3) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50 Si6 1.865(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si3 1.862(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 Si3 1.860(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 Si3 1.867(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O1 U2 2.264(3) . ?
O2 U1 2.155(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 O1 175.4(5) . . ?
C1 C2 C3 163.1(4) . . ?
O2 C3 C4 121.3(4) . . ?
O2 C3 C2 118.3(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 134.1(4) . 2_575 ?
C3 C4 C5 136.3(4) . . ?
C5 C4 C5 89.6(3) 2_575 . ?
O3 C5 C4 134.4(4) . 2_575 ?
O3 C5 C4 135.2(4) . . ?
C4 C5 C4 90.4(3) 2_575 . ?
C7 C6 C10 106.0(4) . . ?
C7 C6 Si2 126.3(4) . . ?
C10 C6 Si2 125.8(4) . . ?
C7 C6 U2 72.5(3) . . ?
C10 C6 U2 74.3(3) . . ?
Si2 C6 U2 130.4(2) . . ?
C8 C7 C6 109.2(4) . . ?
C8 C7 U2 73.9(3) . . ?
C6 C7 U2 77.8(3) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
U2 C7 H7 114.9 . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 U2 75.4(3) . . ?
C7 C8 U2 76.2(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
U2 C8 H8 114.8 . . ?
C8 C9 C10 108.1(5) . . ?
C8 C9 U2 74.8(3) . . ?
C10 C9 U2 77.7(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
U2 C9 H9 113.9 . . ?
C9 C10 C6 108.4(5) . . ?
C9 C10 U2 72.5(3) . . ?
C6 C10 U2 76.1(3) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
U2 C10 H10 117.6 . . ?
C12 C11 C13 108.2(6) . . ?
C12 C11 U2 75.3(3) . . ?
C13 C11 U2 75.5(3) . . ?
C12 C11 H11 125.9 . . ?
C13 C11 H11 125.9 . . ?
U2 C11 H11 115.5 . . ?
C11 C12 C15 108.9(6) . . ?
C11 C12 U2 74.9(3) . . ?
C15 C12 U2 76.9(3) . . ?
C11 C12 H12 125.5 . . ?
C15 C12 H12 125.5 . . ?
U2 C12 H12 114.8 . . ?
C14 C13 C11 107.7(6) . . ?
C14 C13 U2 76.2(3) . . ?
C11 C13 U2 74.9(3) . . ?
C14 C13 H13 126.2 . . ?
C11 C13 H13 126.2 . . ?
U2 C13 H13 115.0 . . ?
C13 C14 C15 109.2(7) . . ?
C13 C14 U2 74.1(3) . . ?
C15 C14 U2 76.0(3) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
U2 C14 H14 116.5 . . ?
C12 C15 C14 105.9(5) . . ?
C12 C15 Si6 127.6(5) . . ?
C14 C15 Si6 125.7(6) . . ?
C12 C15 U2 73.2(3) . . ?
C14 C15 U2 74.5(3) . . ?
Si6 C15 U2 125.5(2) . . ?
C20 C16 C17 109.4(4) . . ?
C20 C16 U2 75.5(3) . . ?
C17 C16 U2 74.0(3) . . ?
C20 C16 H16 125.3 . . ?
C17 C16 H16 125.3 . . ?
U2 C16 H16 117.1 . . ?
C18 C17 C16 107.8(5) . . ?
C18 C17 U2 75.6(3) . . ?
C16 C17 U2 76.0(3) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
U2 C17 H17 114.6 . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 U2 75.3(3) . . ?
C17 C18 U2 74.4(3) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
U2 C18 H18 116.3 . . ?
C18 C19 C20 110.1(4) . . ?
C18 C19 U2 75.3(3) . . ?
C20 C19 U2 75.6(3) . . ?
C18 C19 H19 125.0 . . ?
C20 C19 H19 125.0 . . ?
U2 C19 H19 116.0 . . ?
C16 C20 C19 105.0(4) . . ?
C16 C20 Si3 124.8(4) . . ?
C19 C20 Si3 128.0(4) . . ?
C16 C20 U2 74.6(3) . . ?
C19 C20 U2 74.0(3) . . ?
Si3 C20 U2 129.3(2) . . ?
C25 C21 C22 110.0(5) . . ?
C25 C21 U1 74.6(3) . . ?
C22 C21 U1 76.8(3) . . ?
C25 C21 H21 125.0 . . ?
C22 C21 H21 125.0 . . ?
U1 C21 H21 115.5 . . ?
C21 C22 C23 104.8(6) . . ?
C21 C22 Si4 125.0(4) . . ?
C23 C22 Si4 126.9(4) . . ?
C21 C22 U1 73.4(3) . . ?
C23 C22 U1 74.4(3) . . ?
Si4 C22 U1 133.0(3) . . ?
C24 C23 C22 109.6(5) . . ?
C24 C23 U1 73.5(3) . . ?
C22 C23 U1 75.9(3) . . ?
C24 C23 H23 125.2 . . ?
C22 C23 H23 125.2 . . ?
U1 C23 H23 117.2 . . ?
C23 C24 C25 107.6(6) . . ?
C23 C24 U1 77.1(3) . . ?
C25 C24 U1 75.2(3) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 H24 126.2 . . ?
U1 C24 H24 113.9 . . ?
C21 C25 C24 108.0(6) . . ?
C21 C25 U1 76.1(3) . . ?
C24 C25 U1 74.9(3) . . ?
C21 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
U1 C25 H25 115.2 . . ?
C27 C26 C30 105.1(5) . . ?
C27 C26 Si5 127.0(5) . . ?
C30 C26 Si5 126.9(4) . . ?
C27 C26 U1 73.6(3) . . ?
C30 C26 U1 75.1(3) . . ?
Si5 C26 U1 125.1(2) . . ?
C28 C27 C26 110.3(6) . . ?
C28 C27 U1 74.4(3) . . ?
C26 C27 U1 76.9(3) . . ?
C28 C27 H27 124.8 . . ?
C26 C27 H27 124.8 . . ?
U1 C27 H27 115.8 . . ?
C29 C28 C27 108.1(5) . . ?
C29 C28 U1 76.5(3) . . ?
C27 C28 U1 76.1(3) . . ?
C29 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
U1 C28 H28 113.8 . . ?
C28 C29 C30 107.3(5) . . ?
C28 C29 U1 74.0(3) . . ?
C30 C29 U1 76.3(3) . . ?
C28 C29 H29 126.4 . . ?
C30 C29 H29 126.4 . . ?
U1 C29 H29 115.6 . . ?
C29 C30 C26 109.2(6) . . ?
C29 C30 U1 74.1(3) . . ?
C26 C30 U1 75.2(3) . . ?
C29 C30 H30 125.4 . . ?
C26 C30 H30 125.4 . . ?
U1 C30 H30 117.2 . . ?
C39 C31 C33 109.1(6) . . ?
C39 C31 U1 74.3(4) . . ?
C33 C31 U1 76.2(3) . . ?
C39 C31 H31 125.5 . . ?
C33 C31 H31 125.5 . . ?
U1 C31 H31 116.0 . . ?
Si5 C32A H32A 109.5 . . ?
Si5 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
Si5 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si5 C37A H37A 109.5 . . ?
Si5 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
Si5 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si5 C32B H32D 109.5 . . ?
Si5 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
Si5 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Si5 C37B H37D 109.5 . . ?
Si5 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
Si5 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C35 C33 C31 105.7(6) . . ?
C35 C33 Si1 127.3(5) . . ?
C31 C33 Si1 125.7(5) . . ?
C35 C33 U1 73.6(3) . . ?
C31 C33 U1 74.9(3) . . ?
Si1 C33 U1 126.5(2) . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 109.2(6) . . ?
C36 C35 U1 75.5(3) . . ?
C33 C35 U1 76.8(3) . . ?
C36 C35 H35 125.4 . . ?
C33 C35 H35 125.4 . . ?
U1 C35 H35 114.4 . . ?
C39 C36 C35 106.9(7) . . ?
C39 C36 U1 75.3(4) . . ?
C35 C36 U1 74.8(3) . . ?
C39 C36 H36 126.5 . . ?
C35 C36 H36 126.5 . . ?
U1 C36 H36 115.7 . . ?
Si4 C38A H38A 109.5 . . ?
Si4 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
Si4 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
Si4 C41A H41A 109.5 . . ?
Si4 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
Si4 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si4 C40A H40A 109.5 . . ?
Si4 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
Si4 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si4 C38B H38D 109.5 . . ?
Si4 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
Si4 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
Si4 C41B H41D 109.5 . . ?
Si4 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
Si4 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si4 C40B H40D 109.5 . . ?
Si4 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
Si4 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C36 C39 C31 109.1(6) . . ?
C36 C39 U1 76.0(4) . . ?
C31 C39 U1 76.3(4) . . ?
C36 C39 H39 125.5 . . ?
C31 C39 H39 125.5 . . ?
U1 C39 H39 114.4 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si6 C48 H48A 109.5 . . ?
Si6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si6 C49A H49A 109.5 . . ?
Si6 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
Si6 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
Si6 C49B H49D 109.5 . . ?
Si6 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
Si6 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
Si6 C50 H50A 109.5 . . ?
Si6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 O1 U2 143.3(3) . . ?
C3 O2 U1 160.2(3) . . ?
C44 Si1 C43 111.2(4) . . ?
C44 Si1 C33 110.7(3) . . ?
C43 Si1 C33 110.3(3) . . ?
C44 Si1 C42 110.5(3) . . ?
C43 Si1 C42 108.0(4) . . ?
C33 Si1 C42 106.0(4) . . ?
C45 Si2 C6 111.8(3) . . ?
C45 Si2 C47 108.2(4) . . ?
C6 Si2 C47 106.7(3) . . ?
C45 Si2 C46 112.2(3) . . ?
C6 Si2 C46 108.6(3) . . ?
C47 Si2 C46 109.2(3) . . ?
C52 Si3 C53 110.2(3) . . ?
C52 Si3 C51 107.6(3) . . ?
C53 Si3 C51 110.5(3) . . ?
C52 Si3 C20 107.5(3) . . ?
C53 Si3 C20 106.3(2) . . ?
C51 Si3 C20 114.6(2) . . ?
C41B Si4 C38B 97.3(10) . . ?
C41B Si4 C22 115.2(8) . . ?
C40A Si4 C22 111.8(7) . . ?
C38B Si4 C22 110.4(7) . . ?
C41B Si4 C40B 108.3(8) . . ?
C38B Si4 C40B 114.5(9) . . ?
C22 Si4 C40B 110.7(7) . . ?
C40A Si4 C38A 109.7(8) . . ?
C22 Si4 C38A 113.6(5) . . ?
C40A Si4 C41A 104.7(7) . . ?
C22 Si4 C41A 96.2(6) . . ?
C38A Si4 C41A 120.0(8) . . ?
C32A Si5 C37A 82.9(11) . . ?
C32A Si5 C34 114.4(8) . . ?
C37A Si5 C34 118.5(7) . . ?
C32A Si5 C26 112.6(7) . . ?
C37A Si5 C26 112.2(6) . . ?
C34 Si5 C26 113.0(3) . . ?
C34 Si5 C37B 98.8(6) . . ?
C26 Si5 C37B 103.9(5) . . ?
C34 Si5 C32B 100.4(7) . . ?
C26 Si5 C32B 104.8(6) . . ?
C37B Si5 C32B 135.5(8) . . ?
C48 Si6 C49A 102.5(11) . . ?
C48 Si6 C50 109.8(4) . . ?
C49A Si6 C50 116.8(12) . . ?
C48 Si6 C15 109.4(4) . . ?
C49A Si6 C15 104.6(9) . . ?
C50 Si6 C15 113.0(3) . . ?
C48 Si6 C49B 117.1(9) . . ?
C50 Si6 C49B 99.1(11) . . ?
C15 Si6 C49B 108.2(8) . . ?
O2 U1 C28 81.16(15) . . ?
O2 U1 C24 122.72(15) . . ?
C28 U1 C24 117.6(2) . . ?
O2 U1 C27 109.71(15) . . ?
C28 U1 C27 29.58(19) . . ?
C24 U1 C27 94.65(19) . . ?
O2 U1 C25 95.30(15) . . ?
C28 U1 C25 130.4(2) . . ?
C24 U1 C25 29.93(17) . . ?
C27 U1 C25 118.01(19) . . ?
O2 U1 C29 78.49(14) . . ?
C28 U1 C29 29.5(2) . . ?
C24 U1 C29 143.2(2) . . ?
C27 U1 C29 48.54(19) . . ?
C25 U1 C29 159.3(2) . . ?
O2 U1 C21 74.59(14) . . ?
C28 U1 C21 105.9(2) . . ?
C24 U1 C21 48.73(18) . . ?
C27 U1 C21 105.64(19) . . ?
C25 U1 C21 29.3(2) . . ?
C29 U1 C21 131.5(2) . . ?
O2 U1 C39 125.6(2) . . ?
C28 U1 C39 127.4(2) . . ?
C24 U1 C39 87.0(3) . . ?
C27 U1 C39 111.9(2) . . ?
C25 U1 C39 94.7(3) . . ?
C29 U1 C39 105.0(3) . . ?
C21 U1 C39 123.6(3) . . ?
O2 U1 C35 85.06(16) . . ?
C28 U1 C35 153.5(2) . . ?
C24 U1 C35 88.8(2) . . ?
C27 U1 C35 159.35(18) . . ?
C25 U1 C35 73.1(2) . . ?
C29 U1 C35 125.2(2) . . ?
C21 U1 C35 91.93(19) . . ?
C39 U1 C35 47.9(2) . . ?
O2 U1 C36 114.51(17) . . ?
C28 U1 C36 156.1(2) . . ?
C24 U1 C36 70.4(2) . . ?
C27 U1 C36 134.5(2) . . ?
C25 U1 C36 68.6(3) . . ?
C29 U1 C36 132.0(3) . . ?
C21 U1 C36 96.1(3) . . ?
C39 U1 C36 28.7(3) . . ?
C35 U1 C36 29.7(2) . . ?
O2 U1 C30 105.37(13) . . ?
C28 U1 C30 48.58(19) . . ?
C24 U1 C30 128.17(16) . . ?
C27 U1 C30 48.05(18) . . ?
C25 U1 C30 158.09(17) . . ?
C29 U1 C30 29.64(18) . . ?
C21 U1 C30 152.8(2) . . ?
C39 U1 C30 79.3(2) . . ?
C35 U1 C30 115.22(19) . . ?
C36 U1 C30 108.0(2) . . ?
O2 U1 C23 116.23(14) . . ?
C28 U1 C23 88.7(2) . . ?
C24 U1 C23 29.4(2) . . ?
C27 U1 C23 69.58(18) . . ?
C25 U1 C23 48.59(18) . . ?
C29 U1 C23 116.5(2) . . ?
C21 U1 C23 48.29(15) . . ?
C39 U1 C23 110.2(3) . . ?
C35 U1 C23 117.7(2) . . ?
C36 U1 C23 99.2(2) . . ?
C30 U1 C23 113.54(17) . . ?
O1 U2 C8 117.49(14) . . ?
O1 U2 C17 83.30(15) . . ?
C8 U2 C17 118.70(16) . . ?
O1 U2 C18 75.13(13) . . ?
C8 U2 C18 96.33(16) . . ?
C17 U2 C18 30.07(16) . . ?
O1 U2 C9 125.60(15) . . ?
C8 U2 C9 29.75(16) . . ?
C17 U2 C9 141.78(16) . . ?
C18 U2 C9 125.45(16) . . ?
O1 U2 C13 123.10(15) . . ?
C8 U2 C13 112.77(17) . . ?
C17 U2 C13 95.1(2) . . ?
C18 U2 C13 124.1(2) . . ?
C9 U2 C13 88.61(19) . . ?
O1 U2 C11 110.94(16) . . ?
C8 U2 C11 103.58(19) . . ?
C17 U2 C11 122.4(2) . . ?
C18 U2 C11 152.4(2) . . ?
C9 U2 C11 74.1(2) . . ?
C13 U2 C11 29.6(2) . . ?
O1 U2 C19 99.21(13) . . ?
C8 U2 C19 70.19(14) . . ?
C17 U2 C19 49.05(15) . . ?
C18 U2 C19 29.43(15) . . ?
C9 U2 C19 97.48(15) . . ?
C13 U2 C19 122.00(18) . . ?
C11 U2 C19 147.88(18) . . ?
O1 U2 C16 113.13(15) . . ?
C8 U2 C16 104.17(15) . . ?
C17 U2 C16 29.93(16) . . ?
C18 U2 C16 49.26(15) . . ?
C9 U2 C16 116.78(16) . . ?
C13 U2 C16 76.97(19) . . ?
C11 U2 C16 106.5(2) . . ?
C19 U2 C16 48.92(14) . . ?
O1 U2 C12 81.34(15) . . ?
C8 U2 C12 122.61(18) . . ?
C17 U2 C12 117.0(2) . . ?
C18 U2 C12 140.65(18) . . ?
C9 U2 C12 93.89(19) . . ?
C13 U2 C12 49.0(2) . . ?
C11 U2 C12 29.80(18) . . ?
C19 U2 C12 165.43(19) . . ?
C16 U2 C12 117.37(19) . . ?
O1 U2 C7 87.60(14) . . ?
C8 U2 C7 29.89(15) . . ?
C17 U2 C7 118.79(16) . . ?
C18 U2 C7 89.25(15) . . ?
C9 U2 C7 49.15(16) . . ?
C13 U2 C7 137.70(18) . . ?
C11 U2 C7 117.4(2) . . ?
C19 U2 C7 73.44(13) . . ?
C16 U2 C7 120.13(15) . . ?
C12 U2 C7 121.09(19) . . ?
O1 U2 C20 125.04(13) . . ?
C8 U2 C20 74.48(14) . . ?
C17 U2 C20 49.97(15) . . ?
C18 U2 C20 49.92(14) . . ?
C9 U2 C20 91.95(15) . . ?
C13 U2 C20 92.20(18) . . ?
C11 U2 C20 117.76(18) . . ?
C19 U2 C20 30.34(13) . . ?
C16 U2 C20 29.98(15) . . ?
C12 U2 C20 140.50(17) . . ?
C7 U2 C20 91.55(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 O2 -174.8(14) . . . . ?
C1 C2 C3 C4 5.1(18) . . . . ?
O2 C3 C4 C5 -179.8(4) . . . 2_575 ?
C2 C3 C4 C5 0.2(7) . . . 2_575 ?
O2 C3 C4 C5 1.4(7) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C3 C4 C5 O3 -1.6(9) . . . . ?
C5 C4 C5 O3 179.3(6) 2_575 . . . ?
C3 C4 C5 C4 179.1(6) . . . 2_575 ?
C5 C4 C5 C4 -0.001(0) 2_575 . . 2_575 ?
C10 C6 C7 C8 -0.6(6) . . . . ?
Si2 C6 C7 C8 164.3(4) . . . . ?
U2 C6 C7 C8 -67.9(3) . . . . ?
C10 C6 C7 U2 67.3(4) . . . . ?
Si2 C6 C7 U2 -127.7(4) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
U2 C7 C8 C9 -69.2(4) . . . . ?
C6 C7 C8 U2 70.5(3) . . . . ?
C7 C8 C9 C10 -1.5(6) . . . . ?
U2 C8 C9 C10 -71.3(4) . . . . ?
C7 C8 C9 U2 69.8(3) . . . . ?
C8 C9 C10 C6 1.1(6) . . . . ?
U2 C9 C10 C6 -68.2(4) . . . . ?
C8 C9 C10 U2 69.3(4) . . . . ?
C7 C6 C10 C9 -0.3(6) . . . . ?
Si2 C6 C10 C9 -165.3(4) . . . . ?
U2 C6 C10 C9 65.8(4) . . . . ?
C7 C6 C10 U2 -66.1(3) . . . . ?
Si2 C6 C10 U2 128.8(4) . . . . ?
C13 C11 C12 C15 1.2(6) . . . . ?
U2 C11 C12 C15 70.1(4) . . . . ?
C13 C11 C12 U2 -68.9(4) . . . . ?
C12 C11 C13 C14 -1.0(6) . . . . ?
U2 C11 C13 C14 -69.8(4) . . . . ?
C12 C11 C13 U2 68.8(4) . . . . ?
C11 C13 C14 C15 0.5(6) . . . . ?
U2 C13 C14 C15 -68.5(4) . . . . ?
C11 C13 C14 U2 69.0(4) . . . . ?
C11 C12 C15 C14 -0.9(6) . . . . ?
U2 C12 C15 C14 67.9(3) . . . . ?
C11 C12 C15 Si6 169.0(4) . . . . ?
U2 C12 C15 Si6 -122.3(4) . . . . ?
C11 C12 C15 U2 -68.7(4) . . . . ?
C13 C14 C15 C12 0.2(6) . . . . ?
U2 C14 C15 C12 -67.0(4) . . . . ?
C13 C14 C15 Si6 -169.8(4) . . . . ?
U2 C14 C15 Si6 122.9(4) . . . . ?
C13 C14 C15 U2 67.3(4) . . . . ?
C20 C16 C17 C18 1.7(6) . . . . ?
U2 C16 C17 C18 69.5(4) . . . . ?
C20 C16 C17 U2 -67.8(4) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
U2 C17 C18 C19 68.6(3) . . . . ?
C16 C17 C18 U2 -69.8(4) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
U2 C18 C19 C20 68.3(3) . . . . ?
C17 C18 C19 U2 -67.9(4) . . . . ?
C17 C16 C20 C19 -1.4(6) . . . . ?
U2 C16 C20 C19 -68.3(3) . . . . ?
C17 C16 C20 Si3 -165.6(4) . . . . ?
U2 C16 C20 Si3 127.5(3) . . . . ?
C17 C16 C20 U2 66.9(4) . . . . ?
C18 C19 C20 C16 0.6(5) . . . . ?
U2 C19 C20 C16 68.7(3) . . . . ?
C18 C19 C20 Si3 164.1(4) . . . . ?
U2 C19 C20 Si3 -127.8(4) . . . . ?
C18 C19 C20 U2 -68.1(3) . . . . ?
C25 C21 C22 C23 0.4(6) . . . . ?
U1 C21 C22 C23 68.4(4) . . . . ?
C25 C21 C22 Si4 160.8(4) . . . . ?
U1 C21 C22 Si4 -131.3(4) . . . . ?
C25 C21 C22 U1 -67.9(4) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
Si4 C22 C23 C24 -161.1(5) . . . . ?
U1 C22 C23 C24 66.4(4) . . . . ?
C21 C22 C23 U1 -67.7(3) . . . . ?
Si4 C22 C23 U1 132.5(5) . . . . ?
C22 C23 C24 C25 1.7(7) . . . . ?
U1 C23 C24 C25 69.6(4) . . . . ?
C22 C23 C24 U1 -68.0(4) . . . . ?
C22 C21 C25 C24 0.6(7) . . . . ?
U1 C21 C25 C24 -68.7(4) . . . . ?
C22 C21 C25 U1 69.3(4) . . . . ?
C23 C24 C25 C21 -1.4(7) . . . . ?
U1 C24 C25 C21 69.6(4) . . . . ?
C23 C24 C25 U1 -71.0(4) . . . . ?
C30 C26 C27 C28 -1.5(6) . . . . ?
Si5 C26 C27 C28 -170.4(4) . . . . ?
U1 C26 C27 C28 67.6(4) . . . . ?
C30 C26 C27 U1 -69.0(3) . . . . ?
Si5 C26 C27 U1 122.0(4) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
U1 C27 C28 C29 70.5(4) . . . . ?
C26 C27 C28 U1 -69.2(4) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
U1 C28 C29 C30 69.7(4) . . . . ?
C27 C28 C29 U1 -70.2(4) . . . . ?
C28 C29 C30 C26 -0.4(6) . . . . ?
U1 C29 C30 C26 67.7(4) . . . . ?
C28 C29 C30 U1 -68.1(4) . . . . ?
C27 C26 C30 C29 1.1(6) . . . . ?
Si5 C26 C30 C29 170.1(4) . . . . ?
U1 C26 C30 C29 -66.9(3) . . . . ?
C27 C26 C30 U1 68.0(3) . . . . ?
Si5 C26 C30 U1 -123.0(4) . . . . ?
C39 C31 C33 C35 0.0(6) . . . . ?
U1 C31 C33 C35 67.7(4) . . . . ?
C39 C31 C33 Si1 167.9(4) . . . . ?
U1 C31 C33 Si1 -124.4(4) . . . . ?
C39 C31 C33 U1 -67.7(4) . . . . ?
C31 C33 C35 C36 0.7(6) . . . . ?
Si1 C33 C35 C36 -166.9(4) . . . . ?
U1 C33 C35 C36 69.3(4) . . . . ?
C31 C33 C35 U1 -68.6(4) . . . . ?
Si1 C33 C35 U1 123.8(4) . . . . ?
C33 C35 C36 C39 -1.1(7) . . . . ?
U1 C35 C36 C39 69.0(5) . . . . ?
C33 C35 C36 U1 -70.1(4) . . . . ?
C35 C36 C39 C31 1.1(8) . . . . ?
U1 C36 C39 C31 69.9(5) . . . . ?
C35 C36 C39 U1 -68.7(4) . . . . ?
C33 C31 C39 C36 -0.7(7) . . . . ?
U1 C31 C39 C36 -69.6(5) . . . . ?
C33 C31 C39 U1 68.9(4) . . . . ?
C4 C3 O2 U1 116.7(7) . . . . ?
C2 C3 O2 U1 -63.4(9) . . . . ?
C35 C33 Si1 C44 -21.2(6) . . . . ?
C31 C33 Si1 C44 173.5(5) . . . . ?
U1 C33 Si1 C44 75.9(4) . . . . ?
C35 C33 Si1 C43 -144.7(5) . . . . ?
C31 C33 Si1 C43 50.0(6) . . . . ?
U1 C33 Si1 C43 -47.6(4) . . . . ?
C35 C33 Si1 C42 98.6(6) . . . . ?
C31 C33 Si1 C42 -66.6(6) . . . . ?
U1 C33 Si1 C42 -164.2(4) . . . . ?
C7 C6 Si2 C45 137.3(5) . . . . ?
C10 C6 Si2 C45 -60.6(6) . . . . ?
U2 C6 Si2 C45 39.6(4) . . . . ?
C7 C6 Si2 C47 -104.6(5) . . . . ?
C10 C6 Si2 C47 57.5(6) . . . . ?
U2 C6 Si2 C47 157.6(4) . . . . ?
C7 C6 Si2 C46 13.0(5) . . . . ?
C10 C6 Si2 C46 175.1(5) . . . . ?
U2 C6 Si2 C46 -84.8(4) . . . . ?
C16 C20 Si3 C52 31.9(5) . . . . ?
C19 C20 Si3 C52 -128.6(4) . . . . ?
U2 C20 Si3 C52 130.5(3) . . . . ?
C16 C20 Si3 C53 149.9(5) . . . . ?
C19 C20 Si3 C53 -10.5(5) . . . . ?
U2 C20 Si3 C53 -111.4(3) . . . . ?
C16 C20 Si3 C51 -87.7(5) . . . . ?
C19 C20 Si3 C51 111.8(4) . . . . ?
U2 C20 Si3 C51 10.9(4) . . . . ?
C21 C22 Si4 C41B -70.2(8) . . . . ?
C23 C22 Si4 C41B 85.8(8) . . . . ?
U1 C22 Si4 C41B -170.3(7) . . . . ?
C21 C22 Si4 C40A -178.1(8) . . . . ?
C23 C22 Si4 C40A -22.1(9) . . . . ?
U1 C22 Si4 C40A 81.8(8) . . . . ?
C21 C22 Si4 C38B 38.7(10) . . . . ?
C23 C22 Si4 C38B -165.3(9) . . . . ?
U1 C22 Si4 C38B -61.5(9) . . . . ?
C21 C22 Si4 C40B 166.5(8) . . . . ?
C23 C22 Si4 C40B -37.5(9) . . . . ?
U1 C22 Si4 C40B 66.3(8) . . . . ?
C21 C22 Si4 C38A 57.1(9) . . . . ?
C23 C22 Si4 C38A -146.9(8) . . . . ?
U1 C22 Si4 C38A -43.1(8) . . . . ?
C21 C22 Si4 C41A -69.5(7) . . . . ?
C23 C22 Si4 C41A 86.5(7) . . . . ?
U1 C22 Si4 C41A -169.6(5) . . . . ?
C27 C26 Si5 C32A 157.8(9) . . . . ?
C30 C26 Si5 C32A -8.8(10) . . . . ?
U1 C26 Si5 C32A -106.5(9) . . . . ?
C27 C26 Si5 C37A 66.4(9) . . . . ?
C30 C26 Si5 C37A -100.3(9) . . . . ?
U1 C26 Si5 C37A 162.0(8) . . . . ?
C27 C26 Si5 C34 -70.7(6) . . . . ?
C30 C26 Si5 C34 122.6(5) . . . . ?
U1 C26 Si5 C34 24.9(5) . . . . ?
C27 C26 Si5 C37B 35.4(7) . . . . ?
C30 C26 Si5 C37B -131.3(7) . . . . ?
U1 C26 Si5 C37B 131.0(6) . . . . ?
C27 C26 Si5 C32B -179.0(7) . . . . ?
C30 C26 Si5 C32B 14.3(8) . . . . ?
U1 C26 Si5 C32B -83.4(7) . . . . ?
C12 C15 Si6 C48 18.3(6) . . . . ?
C14 C15 Si6 C48 -173.7(5) . . . . ?
U2 C15 Si6 C48 -77.5(5) . . . . ?
C12 C15 Si6 C49A -90.9(13) . . . . ?
C14 C15 Si6 C49A 77.1(13) . . . . ?
U2 C15 Si6 C49A 173.3(12) . . . . ?
C12 C15 Si6 C50 141.0(5) . . . . ?
C14 C15 Si6 C50 -51.0(5) . . . . ?
U2 C15 Si6 C50 45.2(5) . . . . ?
C12 C15 Si6 C49B -110.2(12) . . . . ?
C14 C15 Si6 C49B 57.7(12) . . . . ?
U2 C15 Si6 C49B 153.9(11) . . . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.112

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-heptane'
_chemical_properties_physical    Air-sensitive,Moisture-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_4
_database_code_depnum_ccdc_archive 'CCDC 1841470'
_audit_update_record             
;
2018-05-04 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        4
_chemical_name_common            4
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 O Si6 U2 . C4H12Si1'
_chemical_formula_sum            'C54 H90 O Si7 U2'
_chemical_formula_weight         1427.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0648(4)
_cell_length_b                   14.3955(7)
_cell_length_c                   25.3043(8)
_cell_angle_alpha                87.990(3)
_cell_angle_beta                 89.525(3)
_cell_angle_gamma                72.969(4)
_cell_volume                     3155.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10038
_cell_measurement_theta_min      3.7010
_cell_measurement_theta_max      71.1360

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    15.847
_shelx_estimated_absorpt_T_min   0.087
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23695
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.586
_oxdiff_exptl_absorpt_empirical_full_max 2.539
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            16655
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.710
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_full        67.078
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11156
_reflns_number_gt                9792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    'Dirdif 2008 (P.T. Beurskens, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+9.0572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11156
_refine_ls_number_parameters     582
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C5 C 0.8186(13) 0.4345(8) 0.1613(5) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.714256 0.449708 0.150099 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8986(13) 0.3540(8) 0.1941(4) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.857258 0.305336 0.208807 0.072 Uiso 1 1 calc R U . . .
C7 C 1.0486(12) 0.3587(8) 0.2010(4) 0.055(2) Uani 1 1 d . . . . .
H7 H 1.126444 0.313898 0.221640 0.066 Uiso 1 1 calc R U . . .
C8 C 1.0667(10) 0.4417(8) 0.1719(4) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.9205(10) 0.4867(7) 0.1486(4) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.895952 0.544846 0.127293 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7557(10) 0.2684(7) 0.0985(4) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.700230 0.277250 0.130872 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7402(13) 0.3390(9) 0.0580(5) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.675933 0.404287 0.058381 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8372(13) 0.2957(10) 0.0164(5) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.846918 0.325988 -0.016854 0.082 Uiso 1 1 calc R U . . .
C13 C 0.9158(12) 0.2019(9) 0.0322(4) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.990924 0.157416 0.011770 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8668(11) 0.1818(7) 0.0839(4) 0.049(2) Uani 1 1 d . . . . .
C15 C 1.2719(11) 0.1504(8) 0.1207(4) 0.055(2) Uani 1 1 d . . . . .
H15 H 1.248496 0.104093 0.144432 0.066 Uiso 1 1 calc R U . . .
C16 C 1.2619(10) 0.1515(7) 0.0648(4) 0.0449(19) Uani 1 1 d . . . . .
H16 H 1.230828 0.105947 0.044722 0.054 Uiso 1 1 calc R U . . .
C17 C 1.3064(9) 0.2323(7) 0.0440(3) 0.0402(18) Uani 1 1 d . . . . .
C18 C 1.3443(9) 0.2785(8) 0.0883(3) 0.047(2) Uani 1 1 d . . . . .
H18 H 1.379465 0.334521 0.086625 0.056 Uiso 1 1 calc R U . . .
C19 C 1.3220(11) 0.2291(7) 0.1347(4) 0.051(2) Uani 1 1 d . . . . .
H19 H 1.338147 0.246036 0.169720 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2810(11) 0.3298(7) 0.3585(4) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.219733 0.341050 0.327304 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3913(10) 0.2404(6) 0.3742(4) 0.0431(19) Uani 1 1 d . . . . .
C22 C 0.4547(11) 0.2591(8) 0.4217(4) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.532670 0.212560 0.441423 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3886(12) 0.3541(8) 0.4358(5) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.412995 0.383824 0.466163 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2779(12) 0.3985(7) 0.3967(5) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.212614 0.463573 0.396409 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1113(11) 0.1924(7) 0.5475(3) 0.0452(19) Uani 1 1 d . . . . .
C26 C 0.2058(12) 0.1138(6) 0.5190(4) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.176334 0.059472 0.507754 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3495(12) 0.1293(8) 0.5101(4) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.432806 0.088624 0.490967 0.068 Uiso 1 1 calc R U . . .
C28 C 0.3489(11) 0.2148(8) 0.5344(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.432803 0.241612 0.535563 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2048(11) 0.2539(7) 0.5565(3) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.173319 0.312841 0.574906 0.056 Uiso 1 1 calc R U . . .
C30 C -0.1412(11) 0.2648(7) 0.4355(4) 0.045(2) Uani 1 1 d . . . . .
H30 H -0.207057 0.288693 0.464481 0.054 Uiso 1 1 calc R U . . .
C31 C -0.1175(10) 0.3214(6) 0.3901(3) 0.0380(17) Uani 1 1 d . . . . .
C32 C 0.0336(12) 0.1627(7) 0.3839(4) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.107446 0.106059 0.371692 0.065 Uiso 1 1 calc R U . . .
C33 C -0.0082(11) 0.2542(7) 0.3587(4) 0.0448(19) Uani 1 1 d . . . . .
H33 H 0.030414 0.269491 0.325535 0.054 Uiso 1 1 calc R U . . .
C34 C -0.0517(12) 0.1691(7) 0.4300(4) 0.052(2) Uani 1 1 d . . . . .
H34 H -0.049412 0.116451 0.453967 0.063 Uiso 1 1 calc R U . . .
C35 C 0.925(2) 0.0708(11) 0.1909(6) 0.105(6) Uani 1 1 d . . . . .
H35A H 1.021363 0.087587 0.195939 0.158 Uiso 1 1 calc R U . . .
H35B H 0.839060 0.121130 0.205844 0.158 Uiso 1 1 calc R U . . .
H35C H 0.933193 0.008087 0.208890 0.158 Uiso 1 1 calc R U . . .
C36A C 0.717(7) 0.032(4) 0.121(3) 0.086(11) Uani 0.49(6) 1 d . . P A 1
H36A H 0.733877 -0.030967 0.139067 0.129 Uiso 0.49(6) 1 calc R U P A 1
H36B H 0.640039 0.082013 0.139939 0.129 Uiso 0.49(6) 1 calc R U P A 1
H36C H 0.680313 0.029421 0.084743 0.129 Uiso 0.49(6) 1 calc R U P A 1
C36B C 0.703(7) 0.029(4) 0.094(3) 0.086(11) Uani 0.51(6) 1 d . . P A 2
H36D H 0.702720 -0.034175 0.110175 0.129 Uiso 0.51(6) 1 calc R U P A 2
H36E H 0.610031 0.079001 0.105365 0.129 Uiso 0.51(6) 1 calc R U P A 2
H36F H 0.703556 0.025507 0.055668 0.129 Uiso 0.51(6) 1 calc R U P A 2
C37 C 1.0571(15) -0.0323(8) 0.0901(5) 0.072(3) Uani 1 1 d . . . . .
H37A H 1.149080 -0.009607 0.090172 0.108 Uiso 1 1 calc R U . . .
H37B H 1.076604 -0.092512 0.111724 0.108 Uiso 1 1 calc R U . . .
H37C H 1.033020 -0.044401 0.053816 0.108 Uiso 1 1 calc R U . . .
C38 C 1.1885(13) 0.2505(9) -0.0707(4) 0.058(2) Uani 1 1 d . . . . .
H38A H 1.170664 0.186821 -0.066138 0.087 Uiso 1 1 calc R U . . .
H38B H 1.094711 0.301508 -0.061367 0.087 Uiso 1 1 calc R U . . .
H38C H 1.215378 0.260640 -0.107595 0.087 Uiso 1 1 calc R U . . .
C39 C 1.5286(13) 0.1571(10) -0.0440(5) 0.075(4) Uani 1 1 d . . . . .
H39A H 1.508885 0.093904 -0.039821 0.113 Uiso 1 1 calc R U . . .
H39B H 1.556842 0.167174 -0.080799 0.113 Uiso 1 1 calc R U . . .
H39C H 1.613382 0.158707 -0.020602 0.113 Uiso 1 1 calc R U . . .
C40 C 1.3873(11) 0.3762(9) -0.0344(4) 0.058(3) Uani 1 1 d . . . . .
H40A H 1.410489 0.387829 -0.071539 0.086 Uiso 1 1 calc R U . . .
H40B H 1.295420 0.427300 -0.023625 0.086 Uiso 1 1 calc R U . . .
H40C H 1.475039 0.376928 -0.012263 0.086 Uiso 1 1 calc R U . . .
C41 C 1.2528(15) 0.5599(12) 0.1144(5) 0.086(5) Uani 1 1 d . . . . .
H41A H 1.333636 0.591759 0.118586 0.129 Uiso 1 1 calc R U . . .
H41B H 1.285101 0.509764 0.087968 0.129 Uiso 1 1 calc R U . . .
H41C H 1.157058 0.608192 0.102736 0.129 Uiso 1 1 calc R U . . .
C42 C 1.4040(14) 0.4169(11) 0.2043(5) 0.076(4) Uani 1 1 d . . . . .
H42A H 1.481458 0.451738 0.207459 0.114 Uiso 1 1 calc R U . . .
H42B H 1.386330 0.390084 0.239143 0.114 Uiso 1 1 calc R U . . .
H42C H 1.440927 0.363946 0.179781 0.114 Uiso 1 1 calc R U . . .
C43A C 1.162(4) 0.585(3) 0.2366(15) 0.075(6) Uani 0.58(6) 1 d . U P B 3
H43A H 1.239398 0.618766 0.241924 0.112 Uiso 0.58(6) 1 calc R U P B 3
H43B H 1.061493 0.632306 0.229283 0.112 Uiso 0.58(6) 1 calc R U P B 3
H43C H 1.154673 0.545769 0.268504 0.112 Uiso 0.58(6) 1 calc R U P B 3
C43B C 1.130(5) 0.614(3) 0.218(2) 0.075(6) Uani 0.42(6) 1 d D U P B 4
H43D H 1.205179 0.649303 0.223525 0.112 Uiso 0.42(6) 1 calc R U P B 4
H43E H 1.039700 0.655780 0.199389 0.112 Uiso 0.42(6) 1 calc R U P B 4
H43F H 1.097064 0.593724 0.252966 0.112 Uiso 0.42(6) 1 calc R U P B 4
C44 C 0.3477(19) 0.1277(11) 0.2787(5) 0.101(6) Uani 1 1 d . . . . .
H44A H 0.328890 0.187824 0.256997 0.151 Uiso 1 1 calc R U . . .
H44B H 0.397325 0.071944 0.257120 0.151 Uiso 1 1 calc R U . . .
H44C H 0.249388 0.121443 0.292246 0.151 Uiso 1 1 calc R U . . .
C45 C 0.6615(19) 0.1400(16) 0.3088(8) 0.138(9) Uani 1 1 d . . . . .
H45A H 0.644825 0.200326 0.287461 0.207 Uiso 1 1 calc R U . . .
H45B H 0.730867 0.139998 0.338333 0.207 Uiso 1 1 calc R U . . .
H45C H 0.707853 0.084254 0.286841 0.207 Uiso 1 1 calc R U . . .
C46 C 0.509(2) 0.0185(8) 0.3747(5) 0.091(5) Uani 1 1 d . . . . .
H46A H 0.410067 0.013371 0.388691 0.137 Uiso 1 1 calc R U . . .
H46B H 0.555219 -0.037049 0.352562 0.137 Uiso 1 1 calc R U . . .
H46C H 0.578233 0.018694 0.404054 0.137 Uiso 1 1 calc R U . . .
C47 C -0.3378(10) 0.5113(7) 0.4285(4) 0.049(2) Uani 1 1 d . . . . .
H47A H -0.402439 0.474001 0.444435 0.074 Uiso 1 1 calc R U . . .
H47B H -0.262517 0.517940 0.454550 0.074 Uiso 1 1 calc R U . . .
H47C H -0.402830 0.575921 0.416973 0.074 Uiso 1 1 calc R U . . .
C48 C -0.1110(13) 0.5163(8) 0.3396(5) 0.064(3) Uani 1 1 d . . . . .
H48A H -0.057388 0.481492 0.309103 0.096 Uiso 1 1 calc R U . . .
H48B H -0.175399 0.580979 0.327804 0.096 Uiso 1 1 calc R U . . .
H48C H -0.035086 0.522998 0.365381 0.096 Uiso 1 1 calc R U . . .
C49 C -0.3771(12) 0.4347(9) 0.3202(4) 0.060(3) Uani 1 1 d . . . . .
H49A H -0.321656 0.400643 0.289769 0.090 Uiso 1 1 calc R U . . .
H49B H -0.442537 0.397528 0.335761 0.090 Uiso 1 1 calc R U . . .
H49C H -0.441588 0.499378 0.308528 0.090 Uiso 1 1 calc R U . . .
C50 C -0.1939(16) 0.3289(11) 0.5868(6) 0.085(2) Uani 1 1 d . . . . .
H50A H -0.223837 0.353524 0.550655 0.128 Uiso 1 1 calc R U . . .
H50B H -0.286668 0.331783 0.607644 0.128 Uiso 1 1 calc R U . . .
H50C H -0.136794 0.368810 0.602943 0.128 Uiso 1 1 calc R U . . .
C51 C -0.1851(16) 0.1251(11) 0.5580(6) 0.085(2) Uani 1 1 d . . . . .
H51A H -0.218513 0.148250 0.521932 0.128 Uiso 1 1 calc R U . . .
H51B H -0.121379 0.057110 0.557519 0.128 Uiso 1 1 calc R U . . .
H51C H -0.275714 0.130024 0.580329 0.128 Uiso 1 1 calc R U . . .
C53 C 0.420(2) 0.3276(13) 0.7937(7) 0.116(6) Uani 1 1 d . . . . .
H53A H 0.324347 0.370927 0.778776 0.174 Uiso 1 1 calc R U . . .
H53B H 0.404184 0.312126 0.830938 0.174 Uiso 1 1 calc R U . . .
H53C H 0.501635 0.359912 0.791126 0.174 Uiso 1 1 calc R U . . .
C54 C 0.508(2) 0.2446(15) 0.6863(6) 0.114(6) Uani 1 1 d . . . . .
H54A H 0.412046 0.288591 0.671559 0.172 Uiso 1 1 calc R U . . .
H54B H 0.590186 0.275886 0.683340 0.172 Uiso 1 1 calc R U . . .
H54C H 0.536783 0.184354 0.666814 0.172 Uiso 1 1 calc R U . . .
C55 C 0.655(3) 0.1352(17) 0.7841(9) 0.161(10) Uani 1 1 d . . . . .
H55A H 0.684307 0.075511 0.764083 0.242 Uiso 1 1 calc R U . . .
H55B H 0.736475 0.167019 0.781454 0.242 Uiso 1 1 calc R U . . .
H55C H 0.639024 0.119232 0.821266 0.242 Uiso 1 1 calc R U . . .
C56A C 0.355(4) 0.133(2) 0.7679(19) 0.097(8) Uani 0.45(3) 1 d . . P C 7
H56A H 0.250149 0.165110 0.755275 0.146 Uiso 0.45(3) 1 calc R U P C 7
H56B H 0.398722 0.073281 0.748388 0.146 Uiso 0.45(3) 1 calc R U P C 7
H56C H 0.352340 0.115972 0.805732 0.146 Uiso 0.45(3) 1 calc R U P C 7
C56B C 0.297(3) 0.1753(19) 0.7590(15) 0.097(8) Uani 0.55(3) 1 d . . P C 8
H56D H 0.211055 0.226511 0.743148 0.146 Uiso 0.55(3) 1 calc R U P C 8
H56E H 0.314537 0.115904 0.739039 0.146 Uiso 0.55(3) 1 calc R U P C 8
H56F H 0.272110 0.162238 0.795767 0.146 Uiso 0.55(3) 1 calc R U P C 8
Si1 Si -0.0699(3) 0.2010(2) 0.58513(11) 0.0529(6) Uani 1 1 d . . . . .
Si2 Si 0.4754(3) 0.13153(19) 0.33485(10) 0.0505(6) Uani 1 1 d . . . . .
Si3 Si -0.2349(3) 0.44711(17) 0.37073(9) 0.0407(5) Uani 1 1 d . . . . .
Si4 Si 1.2197(3) 0.5026(2) 0.17892(11) 0.0566(7) Uani 1 1 d D . . . .
Si5 Si 1.3508(3) 0.2557(2) -0.02656(10) 0.0477(6) Uani 1 1 d . . . . .
Si6 Si 0.8910(4) 0.0624(2) 0.11815(15) 0.0646(8) Uani 1 1 d . . . . .
Si7 Si 0.4778(5) 0.2162(2) 0.75723(13) 0.0698(8) Uani 1 1 d . . . . .
C3 C 0.000000 0.500000 0.500000 0.033(2) Uani 1 2 d DS . P . .
O2 O 0.0345(8) 0.4160(5) 0.4802(3) 0.057(3) Uani 0.569(14) 1 d D . P D -1
C4 C 0.0345(8) 0.4160(5) 0.4802(3) 0.057(3) Uani 0.569(14) 1 d D . P D -1
U1 U 0.15533(3) 0.27088(2) 0.44838(2) 0.03340(9) Uani 1 1 d . . . . .
U2 U 1.02974(3) 0.31458(2) 0.09597(2) 0.03604(9) Uani 1 1 d . . . . .
O1 O 1.0298(9) 0.4320(6) 0.0352(3) 0.053(3) Uani 0.526(14) 1 d D . P E -1
C2 C 1.0298(9) 0.4320(6) 0.0352(3) 0.053(3) Uani 0.526(14) 1 d D . P E -1
C1 C 1.000000 0.500000 0.000000 0.034(2) Uani 1 2 d DS . P . .
C52 C -0.0116(16) 0.1525(11) 0.6530(6) 0.085(2) Uani 1 1 d . . . . .
H52A H 0.053763 0.085042 0.651533 0.128 Uiso 1 1 calc R U . . .
H52B H 0.046106 0.191911 0.669374 0.128 Uiso 1 1 calc R U . . .
H52C H -0.103768 0.154884 0.674075 0.128 Uiso 1 1 calc R U . . .


_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
C5 C9 1.380(15) . ?
C5 C6 1.417(16) . ?
C5 U2 2.754(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(15) . ?
C6 U2 2.748(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.430(14) . ?
C7 U2 2.771(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(14) . ?
C8 Si4 1.859(9) . ?
C8 U2 2.787(10) . ?
C9 U2 2.770(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(15) . ?
C10 C14 1.413(13) . ?
C10 U2 2.753(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(19) . ?
C11 U2 2.723(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(18) . ?
C12 U2 2.747(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.425(15) . ?
C13 U2 2.738(10) . ?
C13 H13 0.9500 . ?
C14 Si6 1.853(10) . ?
C14 U2 2.762(10) . ?
C15 C19 1.397(16) . ?
C15 C16 1.415(13) . ?
C15 U2 2.771(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.422(13) . ?
C16 U2 2.788(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(13) . ?
C17 Si5 1.867(9) . ?
C17 U2 2.781(8) . ?
C18 C19 1.396(14) . ?
C18 U2 2.751(8) . ?
C18 H18 0.9500 . ?
C19 U2 2.747(9) . ?
C19 H19 0.9500 . ?
C20 C24 1.402(14) . ?
C20 C21 1.426(13) . ?
C20 U1 2.753(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(13) . ?
C21 Si2 1.850(9) . ?
C21 U1 2.782(8) . ?
C22 C23 1.382(15) . ?
C22 U1 2.749(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(16) . ?
C23 U1 2.729(9) . ?
C23 H23 0.9500 . ?
C24 U1 2.705(9) . ?
C24 H24 0.9500 . ?
C25 C29 1.417(13) . ?
C25 C26 1.419(13) . ?
C25 Si1 1.867(10) . ?
C25 U1 2.788(9) . ?
C26 C27 1.399(15) . ?
C26 U1 2.764(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(16) . ?
C27 U1 2.723(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(13) . ?
C28 U1 2.753(9) . ?
C28 H28 0.9500 . ?
C29 U1 2.767(9) . ?
C29 H29 0.9500 . ?
C30 C34 1.390(14) . ?
C30 C31 1.437(12) . ?
C30 U1 2.738(9) . ?
C30 H30 0.9500 . ?
C31 C33 1.424(12) . ?
C31 Si3 1.862(9) . ?
C31 U1 2.785(8) . ?
C32 C34 1.384(15) . ?
C32 C33 1.392(14) . ?
C32 U1 2.742(9) . ?
C32 H32 0.9500 . ?
C33 U1 2.776(8) . ?
C33 H33 0.9500 . ?
C34 U1 2.749(10) . ?
C34 H34 0.9500 . ?
C35 Si6 1.884(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36A Si6 1.75(6) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B Si6 2.01(5) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 Si6 1.864(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 Si5 1.874(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 Si5 1.870(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si5 1.863(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si4 1.865(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 Si4 1.866(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43A Si4 1.88(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B Si4 1.886(18) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 Si2 1.853(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Si2 1.842(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 Si2 1.832(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Si3 1.851(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si3 1.860(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 Si3 1.874(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Si1 1.857(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 Si1 1.868(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 Si7 1.818(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 Si7 1.861(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 Si7 1.804(18) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56A Si7 1.87(4) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C56B Si7 1.90(3) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
Si1 C52 1.853(15) . ?
C3 C4 1.277(7) . ?
C4 U1 2.230(7) . ?
U2 C2 2.244(7) . ?
C2 C1 1.270(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C9 C5 C6 107.3(10) . . ?
C9 C5 U2 76.1(6) . . ?
C6 C5 U2 74.8(6) . . ?
C9 C5 H5 126.3 . . ?
C6 C5 H5 126.3 . . ?
U2 C5 H5 115.0 . . ?
C7 C6 C5 108.0(9) . . ?
C7 C6 U2 76.3(5) . . ?
C5 C6 U2 75.3(6) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
U2 C6 H6 114.7 . . ?
C6 C7 C8 109.1(9) . . ?
C6 C7 U2 74.5(6) . . ?
C8 C7 U2 75.7(6) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
U2 C7 H7 116.3 . . ?
C9 C8 C7 105.0(8) . . ?
C9 C8 Si4 124.0(8) . . ?
C7 C8 Si4 128.4(8) . . ?
C9 C8 U2 74.5(6) . . ?
C7 C8 U2 74.5(6) . . ?
Si4 C8 U2 130.0(4) . . ?
C5 C9 C8 110.6(10) . . ?
C5 C9 U2 74.9(6) . . ?
C8 C9 U2 75.9(6) . . ?
C5 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
U2 C9 H9 116.2 . . ?
C11 C10 C14 109.4(10) . . ?
C11 C10 U2 74.0(6) . . ?
C14 C10 U2 75.5(5) . . ?
C11 C10 H10 125.3 . . ?
C14 C10 H10 125.3 . . ?
U2 C10 H10 117.0 . . ?
C10 C11 C12 107.4(10) . . ?
C10 C11 U2 76.4(6) . . ?
C12 C11 U2 76.1(6) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
U2 C11 H11 113.7 . . ?
C13 C12 C11 108.4(11) . . ?
C13 C12 U2 75.1(6) . . ?
C11 C12 U2 74.2(6) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
U2 C12 H12 116.9 . . ?
C12 C13 C14 109.4(11) . . ?
C12 C13 U2 75.8(7) . . ?
C14 C13 U2 75.9(6) . . ?
C12 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
U2 C13 H13 115.0 . . ?
C10 C14 C13 105.4(9) . . ?
C10 C14 Si6 123.6(7) . . ?
C13 C14 Si6 128.7(8) . . ?
C10 C14 U2 74.8(5) . . ?
C13 C14 U2 74.1(6) . . ?
Si6 C14 U2 129.7(5) . . ?
C19 C15 C16 108.1(9) . . ?
C19 C15 U2 74.4(5) . . ?
C16 C15 U2 75.9(5) . . ?
C19 C15 H15 125.9 . . ?
C16 C15 H15 125.9 . . ?
U2 C15 H15 115.9 . . ?
C15 C16 C17 108.5(9) . . ?
C15 C16 U2 74.6(5) . . ?
C17 C16 U2 75.0(5) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
U2 C16 H16 116.7 . . ?
C18 C17 C16 105.9(8) . . ?
C18 C17 Si5 126.0(7) . . ?
C16 C17 Si5 126.7(7) . . ?
C18 C17 U2 74.0(5) . . ?
C16 C17 U2 75.4(5) . . ?
Si5 C17 U2 126.4(4) . . ?
C19 C18 C17 109.7(9) . . ?
C19 C18 U2 75.1(5) . . ?
C17 C18 U2 76.3(5) . . ?
C19 C18 H18 125.2 . . ?
C17 C18 H18 125.2 . . ?
U2 C18 H18 115.3 . . ?
C18 C19 C15 107.9(9) . . ?
C18 C19 U2 75.4(5) . . ?
C15 C19 U2 76.3(5) . . ?
C18 C19 H19 126.1 . . ?
C15 C19 H19 126.1 . . ?
U2 C19 H19 114.5 . . ?
C24 C20 C21 108.6(9) . . ?
C24 C20 U1 73.2(5) . . ?
C21 C20 U1 76.2(5) . . ?
C24 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
U1 C20 H20 116.9 . . ?
C22 C21 C20 105.3(8) . . ?
C22 C21 Si2 124.1(7) . . ?
C20 C21 Si2 128.9(7) . . ?
C22 C21 U1 74.0(5) . . ?
C20 C21 U1 74.0(5) . . ?
Si2 C21 U1 128.4(4) . . ?
C23 C22 C21 111.0(10) . . ?
C23 C22 U1 74.6(5) . . ?
C21 C22 U1 76.6(5) . . ?
C23 C22 H22 124.5 . . ?
C21 C22 H22 124.5 . . ?
U1 C22 H22 116.0 . . ?
C22 C23 C24 107.0(9) . . ?
C22 C23 U1 76.2(6) . . ?
C24 C23 U1 74.0(5) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
U1 C23 H23 115.6 . . ?
C20 C24 C23 108.1(9) . . ?
C20 C24 U1 77.0(5) . . ?
C23 C24 U1 75.9(6) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
U1 C24 H24 113.5 . . ?
C29 C25 C26 105.4(8) . . ?
C29 C25 Si1 122.6(7) . . ?
C26 C25 Si1 129.4(8) . . ?
C29 C25 U1 74.4(5) . . ?
C26 C25 U1 74.3(5) . . ?
Si1 C25 U1 130.4(4) . . ?
C27 C26 C25 108.9(9) . . ?
C27 C26 U1 73.6(5) . . ?
C25 C26 U1 76.1(5) . . ?
C27 C26 H26 125.6 . . ?
C25 C26 H26 125.6 . . ?
U1 C26 H26 116.7 . . ?
C28 C27 C26 107.9(8) . . ?
C28 C27 U1 76.4(6) . . ?
C26 C27 U1 76.8(5) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
U1 C27 H27 113.1 . . ?
C29 C28 C27 108.2(9) . . ?
C29 C28 U1 76.0(5) . . ?
C27 C28 U1 74.1(6) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
U1 C28 H28 116.0 . . ?
C28 C29 C25 109.6(9) . . ?
C28 C29 U1 74.9(5) . . ?
C25 C29 U1 76.0(5) . . ?
C28 C29 H29 125.2 . . ?
C25 C29 H29 125.2 . . ?
U1 C29 H29 115.8 . . ?
C34 C30 C31 108.6(9) . . ?
C34 C30 U1 75.8(6) . . ?
C31 C30 U1 76.7(5) . . ?
C34 C30 H30 125.7 . . ?
C31 C30 H30 125.7 . . ?
U1 C30 H30 114.0 . . ?
C33 C31 C30 104.7(8) . . ?
C33 C31 Si3 127.7(7) . . ?
C30 C31 Si3 126.5(7) . . ?
C33 C31 U1 74.8(5) . . ?
C30 C31 U1 73.1(5) . . ?
Si3 C31 U1 126.0(4) . . ?
C34 C32 C33 107.7(9) . . ?
C34 C32 U1 75.7(6) . . ?
C33 C32 U1 76.8(5) . . ?
C34 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
U1 C32 H32 113.8 . . ?
C32 C33 C31 109.8(9) . . ?
C32 C33 U1 74.0(5) . . ?
C31 C33 U1 75.5(5) . . ?
C32 C33 H33 125.1 . . ?
C31 C33 H33 125.1 . . ?
U1 C33 H33 117.2 . . ?
C32 C34 C30 109.2(9) . . ?
C32 C34 U1 75.1(6) . . ?
C30 C34 U1 74.9(5) . . ?
C32 C34 H34 125.4 . . ?
C30 C34 H34 125.4 . . ?
U1 C34 H34 116.6 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36A H36A 109.5 . . ?
Si6 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
Si6 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si6 C36B H36D 109.5 . . ?
Si6 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
Si6 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si5 C38 H38A 109.5 . . ?
Si5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43A H43A 109.5 . . ?
Si4 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
Si4 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
Si4 C43B H43D 109.5 . . ?
Si4 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
Si4 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 C49 H49A 109.5 . . ?
Si3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si7 C53 H53A 109.5 . . ?
Si7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si7 C54 H54A 109.5 . . ?
Si7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si7 C55 H55A 109.5 . . ?
Si7 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si7 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si7 C56A H56A 109.5 . . ?
Si7 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
Si7 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
Si7 C56B H56D 109.5 . . ?
Si7 C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
Si7 C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C52 Si1 C50 110.4(7) . . ?
C52 Si1 C25 106.9(5) . . ?
C50 Si1 C25 111.0(5) . . ?
C52 Si1 C51 106.6(7) . . ?
C50 Si1 C51 108.7(7) . . ?
C25 Si1 C51 113.3(5) . . ?
C46 Si2 C45 108.9(9) . . ?
C46 Si2 C21 112.2(5) . . ?
C45 Si2 C21 107.3(7) . . ?
C46 Si2 C44 108.5(8) . . ?
C45 Si2 C44 109.0(9) . . ?
C21 Si2 C44 110.8(5) . . ?
C47 Si3 C48 110.4(5) . . ?
C47 Si3 C31 111.0(4) . . ?
C48 Si3 C31 110.5(4) . . ?
C47 Si3 C49 110.0(5) . . ?
C48 Si3 C49 108.3(5) . . ?
C31 Si3 C49 106.4(5) . . ?
C8 Si4 C41 110.2(5) . . ?
C8 Si4 C42 112.0(5) . . ?
C41 Si4 C42 110.2(6) . . ?
C8 Si4 C43A 106.3(10) . . ?
C41 Si4 C43A 117.2(15) . . ?
C42 Si4 C43A 100.6(15) . . ?
C8 Si4 C43B 105.5(15) . . ?
C41 Si4 C43B 100.9(19) . . ?
C42 Si4 C43B 117.3(19) . . ?
C40 Si5 C17 110.1(4) . . ?
C40 Si5 C39 109.8(6) . . ?
C17 Si5 C39 106.8(5) . . ?
C40 Si5 C38 110.3(5) . . ?
C17 Si5 C38 110.6(4) . . ?
C39 Si5 C38 109.2(6) . . ?
C36A Si6 C14 111.5(18) . . ?
C36A Si6 C37 115(2) . . ?
C14 Si6 C37 110.8(5) . . ?
C36A Si6 C35 100(2) . . ?
C14 Si6 C35 110.2(6) . . ?
C37 Si6 C35 109.0(7) . . ?
C14 Si6 C36B 101.9(16) . . ?
C37 Si6 C36B 105(2) . . ?
C35 Si6 C36B 120(2) . . ?
C55 Si7 C53 110.3(11) . . ?
C55 Si7 C54 109.1(11) . . ?
C53 Si7 C54 109.9(9) . . ?
C55 Si7 C56A 97.2(15) . . ?
C53 Si7 C56A 115.6(12) . . ?
C54 Si7 C56A 113.9(16) . . ?
C55 Si7 C56B 118.8(13) . . ?
C53 Si7 C56B 102.7(10) . . ?
C54 Si7 C56B 105.6(13) . . ?
C3 C4 U1 165.6(5) . . ?
C4 U1 C24 74.3(3) . . ?
C4 U1 C27 121.2(3) . . ?
C24 U1 C27 117.1(3) . . ?
C4 U1 C23 81.8(3) . . ?
C24 U1 C23 30.1(3) . . ?
C27 U1 C23 88.1(4) . . ?
C4 U1 C30 82.1(3) . . ?
C24 U1 C30 124.4(3) . . ?
C27 U1 C30 118.2(3) . . ?
C23 U1 C30 153.6(3) . . ?
C4 U1 C32 127.1(3) . . ?
C24 U1 C32 114.6(3) . . ?
C27 U1 C32 101.3(3) . . ?
C23 U1 C32 133.0(3) . . ?
C30 U1 C32 48.7(3) . . ?
C4 U1 C22 110.9(3) . . ?
C24 U1 C22 48.6(3) . . ?
C27 U1 C22 71.1(3) . . ?
C23 U1 C22 29.2(3) . . ?
C30 U1 C22 158.1(3) . . ?
C32 U1 C22 111.7(3) . . ?
C4 U1 C34 110.5(3) . . ?
C24 U1 C34 138.8(3) . . ?
C27 U1 C34 95.8(3) . . ?
C23 U1 C34 162.2(3) . . ?
C30 U1 C34 29.3(3) . . ?
C32 U1 C34 29.2(3) . . ?
C22 U1 C34 137.4(3) . . ?
C4 U1 C28 93.7(3) . . ?
C24 U1 C28 101.8(3) . . ?
C27 U1 C28 29.5(3) . . ?
C23 U1 C28 72.2(4) . . ?
C30 U1 C28 129.7(3) . . ?
C32 U1 C28 130.3(3) . . ?
C22 U1 C28 68.7(3) . . ?
C34 U1 C28 118.2(3) . . ?
C4 U1 C20 99.3(3) . . ?
C24 U1 C20 29.7(3) . . ?
C27 U1 C20 116.4(3) . . ?
C23 U1 C20 49.1(3) . . ?
C30 U1 C20 113.9(3) . . ?
C32 U1 C20 86.8(3) . . ?
C22 U1 C20 48.3(3) . . ?
C34 U1 C20 114.5(3) . . ?
C28 U1 C20 116.3(3) . . ?
C4 U1 C26 116.3(3) . . ?
C24 U1 C26 146.6(3) . . ?
C27 U1 C26 29.5(3) . . ?
C23 U1 C26 116.9(3) . . ?
C30 U1 C26 89.0(3) . . ?
C32 U1 C26 85.2(3) . . ?
C22 U1 C26 100.0(3) . . ?
C34 U1 C26 70.1(3) . . ?
C28 U1 C26 48.3(3) . . ?
C20 U1 C26 140.4(3) . . ?
C2 U2 C11 83.1(3) . . ?
C2 U2 C13 97.2(3) . . ?
C11 U2 C13 48.8(4) . . ?
C2 U2 C19 110.8(3) . . ?
C11 U2 C19 161.7(3) . . ?
C13 U2 C19 115.5(3) . . ?
C2 U2 C12 74.1(3) . . ?
C11 U2 C12 29.8(4) . . ?
C13 U2 C12 29.0(4) . . ?
C19 U2 C12 140.5(4) . . ?
C2 U2 C6 122.5(3) . . ?
C11 U2 C6 87.4(4) . . ?
C13 U2 C6 117.6(3) . . ?
C19 U2 C6 94.4(3) . . ?
C12 U2 C6 116.4(4) . . ?
C2 U2 C18 82.4(3) . . ?
C11 U2 C18 155.0(4) . . ?
C13 U2 C18 113.3(3) . . ?
C19 U2 C18 29.4(3) . . ?
C12 U2 C18 125.7(3) . . ?
C6 U2 C18 117.6(3) . . ?
C2 U2 C10 112.7(3) . . ?
C11 U2 C10 29.5(3) . . ?
C13 U2 C10 48.6(3) . . ?
C19 U2 C10 135.2(3) . . ?
C12 U2 C10 48.5(3) . . ?
C6 U2 C10 71.1(3) . . ?
C18 U2 C10 156.0(3) . . ?
C2 U2 C5 95.0(3) . . ?
C11 U2 C5 70.9(4) . . ?
C13 U2 C5 115.8(3) . . ?
C19 U2 C5 117.8(3) . . ?
C12 U2 C5 100.0(4) . . ?
C6 U2 C5 29.8(3) . . ?
C18 U2 C5 130.7(3) . . ?
C10 U2 C5 68.7(3) . . ?
C2 U2 C14 123.1(3) . . ?
C11 U2 C14 49.4(3) . . ?
C13 U2 C14 30.0(3) . . ?
C19 U2 C14 112.3(3) . . ?
C12 U2 C14 49.0(3) . . ?
C6 U2 C14 89.0(3) . . ?
C18 U2 C14 126.5(3) . . ?
C10 U2 C14 29.7(3) . . ?
C5 U2 C14 96.0(3) . . ?
C2 U2 C9 75.0(3) . . ?
C11 U2 C9 89.3(3) . . ?
C13 U2 C9 138.1(3) . . ?
C19 U2 C9 105.5(3) . . ?
C12 U2 C9 113.3(4) . . ?
C6 U2 C9 48.2(3) . . ?
C18 U2 C9 106.5(3) . . ?
C10 U2 C9 95.8(3) . . ?
C5 U2 C9 28.9(3) . . ?
C14 U2 C9 124.5(3) . . ?
C1 C2 U2 168.0(5) . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C9 C5 C6 C7 0.1(12) . . . . ?
U2 C5 C6 C7 70.0(7) . . . . ?
C9 C5 C6 U2 -69.9(8) . . . . ?
C5 C6 C7 C8 -0.8(12) . . . . ?
U2 C6 C7 C8 68.5(7) . . . . ?
C5 C6 C7 U2 -69.3(7) . . . . ?
C6 C7 C8 C9 1.2(11) . . . . ?
U2 C7 C8 C9 68.8(7) . . . . ?
C6 C7 C8 Si4 163.2(7) . . . . ?
U2 C7 C8 Si4 -129.2(8) . . . . ?
C6 C7 C8 U2 -67.6(7) . . . . ?
C6 C5 C9 C8 0.7(12) . . . . ?
U2 C5 C9 C8 -68.3(7) . . . . ?
C6 C5 C9 U2 69.0(7) . . . . ?
C7 C8 C9 C5 -1.2(12) . . . . ?
Si4 C8 C9 C5 -164.2(8) . . . . ?
U2 C8 C9 C5 67.6(8) . . . . ?
C7 C8 C9 U2 -68.8(7) . . . . ?
Si4 C8 C9 U2 128.2(7) . . . . ?
C14 C10 C11 C12 2.5(12) . . . . ?
U2 C10 C11 C12 70.4(8) . . . . ?
C14 C10 C11 U2 -67.9(7) . . . . ?
C10 C11 C12 C13 -2.7(13) . . . . ?
U2 C11 C12 C13 68.0(7) . . . . ?
C10 C11 C12 U2 -70.6(8) . . . . ?
C11 C12 C13 C14 1.9(12) . . . . ?
U2 C12 C13 C14 69.2(7) . . . . ?
C11 C12 C13 U2 -67.3(8) . . . . ?
C11 C10 C14 C13 -1.3(11) . . . . ?
U2 C10 C14 C13 -68.3(7) . . . . ?
C11 C10 C14 Si6 -165.2(8) . . . . ?
U2 C10 C14 Si6 127.8(7) . . . . ?
C11 C10 C14 U2 66.9(7) . . . . ?
C12 C13 C14 C10 -0.4(11) . . . . ?
U2 C13 C14 C10 68.8(7) . . . . ?
C12 C13 C14 Si6 162.4(8) . . . . ?
U2 C13 C14 Si6 -128.4(8) . . . . ?
C12 C13 C14 U2 -69.1(8) . . . . ?
C19 C15 C16 C17 -0.1(10) . . . . ?
U2 C15 C16 C17 67.9(6) . . . . ?
C19 C15 C16 U2 -68.0(6) . . . . ?
C15 C16 C17 C18 0.6(9) . . . . ?
U2 C16 C17 C18 68.3(6) . . . . ?
C15 C16 C17 Si5 167.4(6) . . . . ?
U2 C16 C17 Si5 -124.9(6) . . . . ?
C15 C16 C17 U2 -67.7(6) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
Si5 C17 C18 C19 -167.8(6) . . . . ?
U2 C17 C18 C19 68.5(6) . . . . ?
C16 C17 C18 U2 -69.3(6) . . . . ?
Si5 C17 C18 U2 123.7(6) . . . . ?
C17 C18 C19 C15 0.8(10) . . . . ?
U2 C18 C19 C15 70.0(7) . . . . ?
C17 C18 C19 U2 -69.3(6) . . . . ?
C16 C15 C19 C18 -0.4(10) . . . . ?
U2 C15 C19 C18 -69.5(6) . . . . ?
C16 C15 C19 U2 69.1(6) . . . . ?
C24 C20 C21 C22 -1.3(10) . . . . ?
U1 C20 C21 C22 -67.9(6) . . . . ?
C24 C20 C21 Si2 -166.6(7) . . . . ?
U1 C20 C21 Si2 126.7(7) . . . . ?
C24 C20 C21 U1 66.6(6) . . . . ?
C20 C21 C22 C23 0.4(11) . . . . ?
Si2 C21 C22 C23 166.7(7) . . . . ?
U1 C21 C22 C23 -67.4(7) . . . . ?
C20 C21 C22 U1 67.9(6) . . . . ?
Si2 C21 C22 U1 -125.8(7) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
U1 C22 C23 C24 -68.2(7) . . . . ?
C21 C22 C23 U1 68.7(7) . . . . ?
C21 C20 C24 C23 1.6(11) . . . . ?
U1 C20 C24 C23 70.2(7) . . . . ?
C21 C20 C24 U1 -68.6(6) . . . . ?
C22 C23 C24 C20 -1.3(11) . . . . ?
U1 C23 C24 C20 -71.0(6) . . . . ?
C22 C23 C24 U1 69.7(7) . . . . ?
C29 C25 C26 C27 -1.5(10) . . . . ?
Si1 C25 C26 C27 -163.3(7) . . . . ?
U1 C25 C26 C27 66.9(7) . . . . ?
C29 C25 C26 U1 -68.4(6) . . . . ?
Si1 C25 C26 U1 129.7(7) . . . . ?
C25 C26 C27 C28 2.2(11) . . . . ?
U1 C26 C27 C28 70.8(7) . . . . ?
C25 C26 C27 U1 -68.6(6) . . . . ?
C26 C27 C28 C29 -2.0(11) . . . . ?
U1 C27 C28 C29 69.1(7) . . . . ?
C26 C27 C28 U1 -71.1(7) . . . . ?
C27 C28 C29 C25 1.1(11) . . . . ?
U1 C28 C29 C25 68.8(7) . . . . ?
C27 C28 C29 U1 -67.7(7) . . . . ?
C26 C25 C29 C28 0.2(10) . . . . ?
Si1 C25 C29 C28 163.6(7) . . . . ?
U1 C25 C29 C28 -68.1(7) . . . . ?
C26 C25 C29 U1 68.4(6) . . . . ?
Si1 C25 C29 U1 -128.3(6) . . . . ?
C34 C30 C31 C33 -1.0(10) . . . . ?
U1 C30 C31 C33 68.8(6) . . . . ?
C34 C30 C31 Si3 167.5(7) . . . . ?
U1 C30 C31 Si3 -122.7(6) . . . . ?
C34 C30 C31 U1 -69.8(7) . . . . ?
C34 C32 C33 C31 2.4(11) . . . . ?
U1 C32 C33 C31 -67.7(6) . . . . ?
C34 C32 C33 U1 70.0(7) . . . . ?
C30 C31 C33 C32 -0.8(10) . . . . ?
Si3 C31 C33 C32 -169.2(7) . . . . ?
U1 C31 C33 C32 66.7(7) . . . . ?
C30 C31 C33 U1 -67.6(5) . . . . ?
Si3 C31 C33 U1 124.1(6) . . . . ?
C33 C32 C34 C30 -3.0(11) . . . . ?
U1 C32 C34 C30 67.8(7) . . . . ?
C33 C32 C34 U1 -70.8(7) . . . . ?
C31 C30 C34 C32 2.5(11) . . . . ?
U1 C30 C34 C32 -67.9(7) . . . . ?
C31 C30 C34 U1 70.4(6) . . . . ?
C29 C25 Si1 C52 -71.9(9) . . . . ?
C26 C25 Si1 C52 87.2(10) . . . . ?
U1 C25 Si1 C52 -169.1(6) . . . . ?
C29 C25 Si1 C50 48.5(10) . . . . ?
C26 C25 Si1 C50 -152.5(9) . . . . ?
U1 C25 Si1 C50 -48.7(8) . . . . ?
C29 C25 Si1 C51 171.0(8) . . . . ?
C26 C25 Si1 C51 -29.9(11) . . . . ?
U1 C25 Si1 C51 73.8(8) . . . . ?
C22 C21 Si2 C46 52.9(11) . . . . ?
C20 C21 Si2 C46 -144.2(10) . . . . ?
U1 C21 Si2 C46 -43.5(8) . . . . ?
C22 C21 Si2 C45 -66.7(12) . . . . ?
C20 C21 Si2 C45 96.2(12) . . . . ?
U1 C21 Si2 C45 -163.1(9) . . . . ?
C22 C21 Si2 C44 174.4(10) . . . . ?
C20 C21 Si2 C44 -22.7(11) . . . . ?
U1 C21 Si2 C44 78.0(8) . . . . ?
C33 C31 Si3 C47 -171.5(7) . . . . ?
C30 C31 Si3 C47 22.6(8) . . . . ?
U1 C31 Si3 C47 -72.7(6) . . . . ?
C33 C31 Si3 C48 -48.6(9) . . . . ?
C30 C31 Si3 C48 145.5(8) . . . . ?
U1 C31 Si3 C48 50.2(6) . . . . ?
C33 C31 Si3 C49 68.8(8) . . . . ?
C30 C31 Si3 C49 -97.1(8) . . . . ?
U1 C31 Si3 C49 167.6(5) . . . . ?
C9 C8 Si4 C41 -50.4(10) . . . . ?
C7 C8 Si4 C41 150.7(10) . . . . ?
U2 C8 Si4 C41 48.1(9) . . . . ?
C9 C8 Si4 C42 -173.5(8) . . . . ?
C7 C8 Si4 C42 27.6(11) . . . . ?
U2 C8 Si4 C42 -75.0(7) . . . . ?
C9 C8 Si4 C43A 77.6(18) . . . . ?
C7 C8 Si4 C43A -81.3(18) . . . . ?
U2 C8 Si4 C43A 176.0(16) . . . . ?
C9 C8 Si4 C43B 58(2) . . . . ?
C7 C8 Si4 C43B -101(2) . . . . ?
U2 C8 Si4 C43B 156(2) . . . . ?
C18 C17 Si5 C40 -20.3(9) . . . . ?
C16 C17 Si5 C40 175.3(7) . . . . ?
U2 C17 Si5 C40 76.1(6) . . . . ?
C18 C17 Si5 C39 98.8(9) . . . . ?
C16 C17 Si5 C39 -65.5(9) . . . . ?
U2 C17 Si5 C39 -164.7(6) . . . . ?
C18 C17 Si5 C38 -142.5(8) . . . . ?
C16 C17 Si5 C38 53.2(9) . . . . ?
U2 C17 Si5 C38 -46.1(7) . . . . ?
C10 C14 Si6 C36A 54(3) . . . . ?
C13 C14 Si6 C36A -106(3) . . . . ?
U2 C14 Si6 C36A 152(3) . . . . ?
C10 C14 Si6 C37 -176.4(9) . . . . ?
C13 C14 Si6 C37 23.6(11) . . . . ?
U2 C14 Si6 C37 -78.2(7) . . . . ?
C10 C14 Si6 C35 -55.7(11) . . . . ?
C13 C14 Si6 C35 144.3(10) . . . . ?
U2 C14 Si6 C35 42.4(8) . . . . ?
C10 C14 Si6 C36B 72(2) . . . . ?
C13 C14 Si6 C36B -88(2) . . . . ?
U2 C14 Si6 C36B 170(2) . . . . ?

_refine_diff_density_max         1.702
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.178


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: SiMe4'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
