# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1449997'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H63 N0 O Si2 U'
_chemical_formula_sum            'C36 H63 N0 O Si2 U'
_chemical_formula_weight         806.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.0927(19)
_cell_length_b                   11.6377(6)
_cell_length_c                   16.7259(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.791(5)
_cell_angle_gamma                90
_cell_volume                     7283.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8056
_cell_measurement_theta_min      3.6730
_cell_measurement_theta_max      27.6110

_exptl_crystal_description       Plate
_exptl_crystal_colour            brown-red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.548
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            25292
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7446
_reflns_number_gt                6027
_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, Agilent Technologies,
Version 1.171.37.31 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0240P)²+0.8091P] 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         7446
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_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
C1 C 0.09490(11) 0.2646(4) 0.3113(2) 0.0243(10) Uani 1 1 d . . . . .
H1 H 0.0748 0.2316 0.2768 0.029 Uiso 1 1 calc R U . . .
C2 C 0.11971(11) 0.1796(4) 0.3483(2) 0.0240(10) Uani 1 1 d . . . . .
C3 C 0.15171(11) 0.1962(4) 0.4058(2) 0.0257(10) Uani 1 1 d . . . . .
H3 H 0.1651 0.1269 0.4134 0.031 Uiso 1 1 calc R U . . .
C4 C 0.16960(11) 0.2834(4) 0.4548(3) 0.0282(11) Uani 1 1 d . . . . .
H4 H 0.1907 0.2547 0.4882 0.034 Uiso 1 1 calc R U . . .
C5 C 0.16525(11) 0.4026(4) 0.4690(2) 0.0268(11) Uani 1 1 d . . . . .
C6 C 0.13985(12) 0.4802(4) 0.4256(3) 0.0302(11) Uani 1 1 d . . . . .
H6 H 0.1429 0.5561 0.4466 0.036 Uiso 1 1 calc R U . . .
C7 C 0.11142(12) 0.4721(4) 0.3592(2) 0.0277(11) Uani 1 1 d . . . . .
H7 H 0.1025 0.5455 0.3406 0.033 Uiso 1 1 calc R U . . .
C8 C 0.09284(12) 0.3833(4) 0.3133(2) 0.0267(11) Uani 1 1 d . . . . .
H8 H 0.0739 0.4118 0.2730 0.032 Uiso 1 1 calc R U . . .
C9 C 0.03721(12) 0.3047(4) 0.5185(2) 0.0277(11) Uani 1 1 d . . . . .
C10 C 0.05756(11) 0.3921(4) 0.5649(2) 0.0239(10) Uani 1 1 d . . . . .
C11 C 0.05940(12) 0.4876(4) 0.5142(3) 0.0310(11) Uani 1 1 d . . . . .
C12 C 0.04036(12) 0.4596(5) 0.4363(3) 0.0309(12) Uani 1 1 d . . . . .
C13 C 0.02718(11) 0.3477(5) 0.4376(3) 0.0296(11) Uani 1 1 d . . . . .
C14 C 0.00286(13) 0.2898(6) 0.3679(3) 0.0526(17) Uani 1 1 d . . . . .
H14A H -0.0025 0.2117 0.3839 0.079 Uiso 1 1 calc R U . . .
H14B H 0.0147 0.2864 0.3207 0.079 Uiso 1 1 calc R U . . .
H14C H -0.0194 0.3337 0.3537 0.079 Uiso 1 1 calc R U . . .
C15 C 0.02599(14) 0.1938(5) 0.5517(3) 0.0431(13) Uani 1 1 d . . . . .
H15A H 0.0122 0.1485 0.5073 0.065 Uiso 1 1 calc R U . . .
H15B H 0.0112 0.2100 0.5924 0.065 Uiso 1 1 calc R U . . .
H15C H 0.0472 0.1505 0.5770 0.065 Uiso 1 1 calc R U . . .
C16 C 0.07228(13) 0.3832(5) 0.6551(2) 0.0414(14) Uani 1 1 d . . . . .
H16A H 0.0670 0.3069 0.6746 0.062 Uiso 1 1 calc R U . . .
H16B H 0.0612 0.4421 0.6841 0.062 Uiso 1 1 calc R U . . .
H16C H 0.0982 0.3948 0.6650 0.062 Uiso 1 1 calc R U . . .
C17 C 0.07484(14) 0.6044(5) 0.5393(3) 0.0490(14) Uani 1 1 d . . . . .
H17A H 0.0726 0.6540 0.4913 0.073 Uiso 1 1 calc R U . . .
H17B H 0.1001 0.5963 0.5643 0.073 Uiso 1 1 calc R U . . .
H17C H 0.0618 0.6386 0.5786 0.073 Uiso 1 1 calc R U . . .
C18 C 0.02947(14) 0.5455(5) 0.3684(3) 0.0536(17) Uani 1 1 d . . . . .
H18A H 0.0425 0.6176 0.3822 0.080 Uiso 1 1 calc R U . . .
H18B H 0.0037 0.5598 0.3611 0.080 Uiso 1 1 calc R U . . .
H18C H 0.0352 0.5147 0.3178 0.080 Uiso 1 1 calc R U . . .
C19 C 0.21834(16) 0.6238(7) 0.4304(4) 0.084(2) Uani 1 1 d . . . . .
H19A H 0.2057 0.6813 0.4571 0.127 Uiso 1 1 calc R U . . .
H19B H 0.2014 0.5859 0.3870 0.127 Uiso 1 1 calc R U . . .
H19C H 0.2371 0.6614 0.4071 0.127 Uiso 1 1 calc R U . . .
C20 C 0.23514(13) 0.5344(5) 0.4927(3) 0.0475(15) Uani 1 1 d . . . . .
H20 H 0.2534 0.5752 0.5338 0.057 Uiso 1 1 calc R U . . .
C21 C 0.25497(16) 0.4464(6) 0.4514(4) 0.071(2) Uani 1 1 d . . . . .
H21A H 0.2662 0.3898 0.4915 0.107 Uiso 1 1 calc R U . . .
H21B H 0.2734 0.4850 0.4274 0.107 Uiso 1 1 calc R U . . .
H21C H 0.2381 0.4074 0.4085 0.107 Uiso 1 1 calc R U . . .
C22 C 0.20352(18) 0.2806(6) 0.6653(3) 0.075(2) Uani 1 1 d . . . . .
H22A H 0.1828 0.2492 0.6279 0.112 Uiso 1 1 calc R U . . .
H22B H 0.1953 0.3289 0.7061 0.112 Uiso 1 1 calc R U . . .
H22C H 0.2181 0.2174 0.6925 0.112 Uiso 1 1 calc R U . . .
C23 C 0.22592(14) 0.3527(5) 0.6176(3) 0.0527(16) Uani 1 1 d . . . . .
H23 H 0.2359 0.2984 0.5813 0.063 Uiso 1 1 calc R U . . .
C24 C 0.25865(16) 0.4038(7) 0.6778(4) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.2733 0.4496 0.6473 0.128 Uiso 1 1 calc R U . . .
H24B H 0.2731 0.3411 0.7060 0.128 Uiso 1 1 calc R U . . .
H24C H 0.2501 0.4528 0.7178 0.128 Uiso 1 1 calc R U . . .
C25 C 0.16189(18) 0.5430(8) 0.6682(4) 0.099(3) Uani 1 1 d . . . . .
H25A H 0.1486 0.4741 0.6468 0.148 Uiso 1 1 calc R U . A 1
H25B H 0.1452 0.6020 0.6797 0.148 Uiso 1 1 calc R U . A 1
H25C H 0.1786 0.5236 0.7184 0.148 Uiso 1 1 calc R U . A 1
C28 C 0.08514(15) 0.0925(5) 0.1410(3) 0.0542(17) Uani 1 1 d . . . . .
H28A H 0.0610 0.0729 0.1486 0.081 Uiso 1 1 calc R U . . .
H28B H 0.0874 0.0764 0.0846 0.081 Uiso 1 1 calc R U . . .
H28C H 0.0896 0.1743 0.1526 0.081 Uiso 1 1 calc R U . . .
C29 C 0.11236(12) 0.0208(5) 0.1988(2) 0.0327(12) Uani 1 1 d . . . . .
H29 H 0.1080 -0.0611 0.1817 0.039 Uiso 1 1 calc R U . . .
C30 C 0.15009(15) 0.0487(6) 0.1884(3) 0.064(2) Uani 1 1 d . . . . .
H30A H 0.1671 0.0012 0.2257 0.096 Uiso 1 1 calc R U . . .
H30B H 0.1551 0.1301 0.2007 0.096 Uiso 1 1 calc R U . . .
H30C H 0.1526 0.0329 0.1322 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1427(2) -0.1935(5) 0.3207(4) 0.080(2) Uani 1 1 d . . . . .
H31A H 0.1445 -0.1796 0.2639 0.120 Uiso 1 1 calc R U . . .
H31B H 0.1205 -0.2355 0.3227 0.120 Uiso 1 1 calc R U . . .
H31C H 0.1632 -0.2391 0.3473 0.120 Uiso 1 1 calc R U . . .
C32 C 0.14228(15) -0.0780(4) 0.3652(3) 0.0396(13) Uani 1 1 d . . . . .
H32 H 0.1663 -0.0429 0.3655 0.048 Uiso 1 1 calc R U . . .
C33 C 0.14045(17) -0.0990(5) 0.4545(3) 0.0605(18) Uani 1 1 d . . . . .
H33A H 0.1407 -0.0251 0.4827 0.091 Uiso 1 1 calc R U . . .
H33B H 0.1611 -0.1448 0.4801 0.091 Uiso 1 1 calc R U . . .
H33C H 0.1184 -0.1405 0.4580 0.091 Uiso 1 1 calc R U . . .
C34 C 0.05196(16) 0.0153(6) 0.4017(3) 0.0663(19) Uani 1 1 d . . . . .
H34A H 0.0638 0.0859 0.4246 0.099 Uiso 1 1 calc R U . B 3
H34B H 0.0599 -0.0493 0.4382 0.099 Uiso 1 1 calc R U . B 3
H34C H 0.0260 0.0243 0.3957 0.099 Uiso 1 1 calc R U . B 3
C35A C 0.06148(14) -0.0077(5) 0.3190(3) 0.0480(13) Uani 0.673(13) 1 d . . P C 3
H35A H 0.0447 0.0363 0.2768 0.058 Uiso 0.673(13) 1 calc R U P C 3
C36A C 0.0548(3) -0.1397(9) 0.3037(6) 0.0480(13) Uani 0.673(13) 1 d . . P C 3
H36A H 0.0600 -0.1603 0.2503 0.072 Uiso 0.673(13) 1 calc R U P C 3
H36B H 0.0298 -0.1576 0.3050 0.072 Uiso 0.673(13) 1 calc R U P C 3
H36C H 0.0704 -0.1836 0.3461 0.072 Uiso 0.673(13) 1 calc R U P C 3
C35B C 0.06148(14) -0.0077(5) 0.3190(3) 0.0480(13) Uani 0.327(13) 1 d . . P C 4
H35B H 0.0488 0.0581 0.2878 0.058 Uiso 0.327(13) 1 calc R U P C 4
C36B C 0.0422(6) -0.1063(19) 0.2710(12) 0.0480(13) Uani 0.327(13) 1 d . . P C 4
H36D H 0.0498 -0.1118 0.2183 0.072 Uiso 0.327(13) 1 calc R U P C 4
H36E H 0.0164 -0.0930 0.2623 0.072 Uiso 0.327(13) 1 calc R U P C 4
H36F H 0.0480 -0.1780 0.3013 0.072 Uiso 0.327(13) 1 calc R U P C 4
O1 O 0.11091(9) 0.2052(3) 0.54899(18) 0.0379(9) Uani 1 1 d . . . . .
Si1 Si 0.10869(3) 0.02801(12) 0.30966(7) 0.0268(3) Uani 1 1 d . . . . .
Si2 Si 0.20167(3) 0.46905(13) 0.54945(8) 0.0348(3) Uani 1 1 d . . . . .
U1 U 0.10061(2) 0.31062(2) 0.46706(2) 0.02086(6) Uani 1 1 d . . . . .
C27A C 0.2116(4) 0.6492(19) 0.6700(13) 0.0592(17) Uani 0.401(17) 1 d . . P D 1
H27A H 0.2286 0.6884 0.6421 0.089 Uiso 0.401(17) 1 calc R U P D 1
H27B H 0.2242 0.5920 0.7077 0.089 Uiso 0.401(17) 1 calc R U P D 1
H27C H 0.2001 0.7056 0.7003 0.089 Uiso 0.401(17) 1 calc R U P D 1
C26A C 0.18251(14) 0.5882(6) 0.6059(4) 0.0592(17) Uani 0.401(17) 1 d . . P D 1
H26A H 0.1682 0.6443 0.5678 0.071 Uiso 0.401(17) 1 calc R U P D 1
C27B C 0.2095(3) 0.6907(12) 0.6290(9) 0.0592(17) Uani 0.599(17) 1 d . . P D 2
H27D H 0.2200 0.7113 0.5817 0.089 Uiso 0.599(17) 1 calc R U P D 2
H27E H 0.2286 0.6674 0.6739 0.089 Uiso 0.599(17) 1 calc R U P D 2
H27F H 0.1969 0.7572 0.6457 0.089 Uiso 0.599(17) 1 calc R U P D 2
C26B C 0.18251(14) 0.5882(6) 0.6059(4) 0.0592(17) Uani 0.599(17) 1 d . . P D 2
H26B H 0.1635 0.6222 0.5632 0.071 Uiso 0.599(17) 1 calc R U P D 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
C1 C8 1.384(6) . ?
C1 C2 1.427(6) . ?
C1 U1 2.628(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(6) . ?
C2 Si1 1.899(5) . ?
C2 U1 2.710(4) . ?
C3 C4 1.398(6) . ?
C3 U1 2.712(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(7) . ?
C4 U1 2.693(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(6) . ?
C5 Si2 1.907(4) . ?
C5 U1 2.679(4) . ?
C6 C7 1.402(6) . ?
C6 U1 2.646(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(6) . ?
C7 U1 2.690(4) . ?
C7 H7 0.9500 . ?
C8 U1 2.671(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(6) . ?
C9 C13 1.427(6) . ?
C9 C15 1.498(7) . ?
C9 U1 2.712(4) . ?
C10 C11 1.408(6) . ?
C10 C16 1.511(5) . ?
C10 U1 2.696(4) . ?
C11 C12 1.406(6) . ?
C11 C17 1.509(7) . ?
C11 U1 2.791(5) . ?
C12 C13 1.397(7) . ?
C12 C18 1.512(6) . ?
C12 U1 2.845(4) . ?
C13 C14 1.505(6) . ?
C13 U1 2.782(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 . ?
C19 C20 1.525(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.514(8) . ?
C20 Si2 1.886(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.524(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.566(7) . ?
C23 Si2 1.895(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26A 1.512(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 C29 1.527(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.515(7) . ?
C29 Si1 1.888(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.537(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.528(6) . ?
C32 Si1 1.892(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35A 1.517(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A C36A 1.570(10) . ?
C35A Si1 1.881(5) . ?
C35A H35A 1.0000 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
O1 U1 1.826(3) . ?
Si2 C26A 1.899(6) . ?
C27A C26A 1.560(15) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26A H26A 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 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
C8 C1 C2 135.9(4) . . ?
C8 C1 U1 76.6(2) . . ?
C2 C1 U1 77.7(2) . . ?
C8 C1 H1 112.1 . . ?
C2 C1 H1 112.1 . . ?
U1 C1 H1 126.4 . . ?
C3 C2 C1 128.0(4) . . ?
C3 C2 Si1 117.7(3) . . ?
C1 C2 Si1 114.2(3) . . ?
C3 C2 U1 74.9(2) . . ?
C1 C2 U1 71.4(2) . . ?
Si1 C2 U1 134.4(2) . . ?
C4 C3 C2 139.4(4) . . ?
C4 C3 U1 74.2(2) . . ?
C2 C3 U1 74.7(2) . . ?
C4 C3 H3 110.3 . . ?
C2 C3 H3 110.3 . . ?
U1 C3 H3 140.5 . . ?
C3 C4 C5 138.2(4) . . ?
C3 C4 U1 75.8(2) . . ?
C5 C4 U1 74.1(2) . . ?
C3 C4 H4 110.9 . . ?
C5 C4 H4 110.9 . . ?
U1 C4 H4 136.7 . . ?
C6 C5 C4 128.7(4) . . ?
C6 C5 Si2 116.0(4) . . ?
C4 C5 Si2 114.9(3) . . ?
C6 C5 U1 73.2(2) . . ?
C4 C5 U1 75.2(3) . . ?
Si2 C5 U1 135.8(2) . . ?
C7 C6 C5 135.5(5) . . ?
C7 C6 U1 76.5(3) . . ?
C5 C6 U1 75.8(3) . . ?
C7 C6 H6 112.2 . . ?
C5 C6 H6 112.2 . . ?
U1 C6 H6 129.1 . . ?
C8 C7 C6 136.2(5) . . ?
C8 C7 U1 74.1(3) . . ?
C6 C7 U1 73.0(3) . . ?
C8 C7 H7 111.9 . . ?
C6 C7 H7 111.9 . . ?
U1 C7 H7 139.2 . . ?
C1 C8 C7 136.5(4) . . ?
C1 C8 U1 73.2(2) . . ?
C7 C8 U1 75.6(2) . . ?
C1 C8 H8 111.8 . . ?
C7 C8 H8 111.8 . . ?
U1 C8 H8 136.5 . . ?
C10 C9 C13 106.8(4) . . ?
C10 C9 C15 125.4(4) . . ?
C13 C9 C15 127.5(4) . . ?
C10 C9 U1 74.2(2) . . ?
C13 C9 U1 77.7(2) . . ?
C15 C9 U1 118.2(3) . . ?
C11 C10 C9 108.7(4) . . ?
C11 C10 C16 127.2(4) . . ?
C9 C10 C16 124.1(4) . . ?
C11 C10 U1 78.9(3) . . ?
C9 C10 U1 75.4(2) . . ?
C16 C10 U1 115.3(3) . . ?
C12 C11 C10 107.5(4) . . ?
C12 C11 C17 125.0(5) . . ?
C10 C11 C17 127.2(4) . . ?
C12 C11 U1 77.7(3) . . ?
C10 C11 U1 71.4(3) . . ?
C17 C11 U1 122.2(3) . . ?
C13 C12 C11 109.0(4) . . ?
C13 C12 C18 125.4(4) . . ?
C11 C12 C18 124.4(5) . . ?
C13 C12 U1 73.1(3) . . ?
C11 C12 U1 73.4(3) . . ?
C18 C12 U1 129.6(3) . . ?
C12 C13 C9 108.0(4) . . ?
C12 C13 C14 125.2(4) . . ?
C9 C13 C14 126.5(5) . . ?
C12 C13 U1 78.2(3) . . ?
C9 C13 U1 72.3(2) . . ?
C14 C13 U1 121.4(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C19 109.3(5) . . ?
C21 C20 Si2 113.5(4) . . ?
C19 C20 Si2 112.5(4) . . ?
C21 C20 H20 107.1 . . ?
C19 C20 H20 107.1 . . ?
Si2 C20 H20 107.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C24 109.2(5) . . ?
C22 C23 Si2 116.8(4) . . ?
C24 C23 Si2 110.8(4) . . ?
C22 C23 H23 106.5 . . ?
C24 C23 H23 106.5 . . ?
Si2 C23 H23 106.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25 H25A 109.5 . . ?
C26A C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26A C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C28 110.9(5) . . ?
C30 C29 Si1 110.4(3) . . ?
C28 C29 Si1 115.5(3) . . ?
C30 C29 H29 106.5 . . ?
C28 C29 H29 106.5 . . ?
Si1 C29 H29 106.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 109.8(5) . . ?
C33 C32 Si1 115.7(4) . . ?
C31 C32 Si1 113.6(3) . . ?
C33 C32 H32 105.6 . . ?
C31 C32 H32 105.6 . . ?
Si1 C32 H32 105.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C34 H34A 109.5 . . ?
C35A C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35A C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35A C36A 105.2(5) . . ?
C34 C35A Si1 115.6(4) . . ?
C36A C35A Si1 109.4(5) . . ?
C34 C35A H35A 108.8 . . ?
C36A C35A H35A 108.8 . . ?
Si1 C35A H35A 108.8 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35A Si1 C29 108.7(2) . . ?
C35A Si1 C32 112.6(3) . . ?
C29 Si1 C32 106.6(2) . . ?
C35A Si1 C2 109.3(2) . . ?
C29 Si1 C2 108.9(2) . . ?
C32 Si1 C2 110.7(2) . . ?
C20 Si2 C23 107.0(3) . . ?
C20 Si2 C26A 108.3(3) . . ?
C23 Si2 C26A 114.3(3) . . ?
C20 Si2 C5 106.2(2) . . ?
C23 Si2 C5 110.1(2) . . ?
C26A Si2 C5 110.5(2) . . ?
O1 U1 C1 124.98(15) . . ?
O1 U1 C6 130.19(14) . . ?
C1 U1 C6 80.66(14) . . ?
O1 U1 C8 154.81(15) . . ?
C1 U1 C8 30.26(14) . . ?
C6 U1 C8 58.49(14) . . ?
O1 U1 C5 101.02(14) . . ?
C1 U1 C5 89.92(13) . . ?
C6 U1 C5 30.93(13) . . ?
C8 U1 C5 79.70(13) . . ?
O1 U1 C7 159.11(14) . . ?
C1 U1 C7 58.12(14) . . ?
C6 U1 C7 30.45(13) . . ?
C8 U1 C7 30.23(13) . . ?
C5 U1 C7 58.23(13) . . ?
O1 U1 C4 84.39(14) . . ?
C1 U1 C4 78.55(13) . . ?
C6 U1 C4 57.35(15) . . ?
C8 U1 C4 84.14(13) . . ?
C5 U1 C4 30.70(14) . . ?
C7 U1 C4 75.94(14) . . ?
O1 U1 C10 81.38(14) . . ?
C1 U1 C10 136.57(13) . . ?
C6 U1 C10 109.56(15) . . ?
C8 U1 C10 120.19(13) . . ?
C5 U1 C10 120.95(14) . . ?
C7 U1 C10 110.40(14) . . ?
C4 U1 C10 143.19(13) . . ?
O1 U1 C2 97.06(14) . . ?
C1 U1 C2 30.96(13) . . ?
C6 U1 C2 89.13(14) . . ?
C8 U1 C2 57.91(14) . . ?
C5 U1 C2 82.03(13) . . ?
C7 U1 C2 78.77(14) . . ?
C4 U1 C2 58.54(13) . . ?
C10 U1 C2 156.94(13) . . ?
O1 U1 C9 79.85(14) . . ?
C1 U1 C9 113.33(13) . . ?
C6 U1 C9 133.05(15) . . ?
C8 U1 C9 111.65(13) . . ?
C5 U1 C9 151.30(14) . . ?
C7 U1 C9 119.20(14) . . ?
C4 U1 C9 163.91(14) . . ?
C10 U1 C9 30.40(13) . . ?
C2 U1 C9 126.56(13) . . ?
O1 U1 C3 83.41(14) . . ?
C1 U1 C3 57.18(13) . . ?
C6 U1 C3 77.66(14) . . ?
C8 U1 C3 75.51(13) . . ?
C5 U1 C3 58.51(14) . . ?
C7 U1 C3 83.03(14) . . ?
C4 U1 C3 29.98(13) . . ?
C10 U1 C3 164.30(13) . . ?
C2 U1 C3 30.32(12) . . ?
C9 U1 C3 148.43(14) . . ?
O1 U1 C13 107.75(14) . . ?
C1 U1 C13 87.82(13) . . ?
C6 U1 C13 115.88(15) . . ?
C8 U1 C13 81.58(13) . . ?
C5 U1 C13 146.26(15) . . ?
C7 U1 C13 92.74(14) . . ?
C4 U1 C13 165.51(12) . . ?
C10 U1 C13 49.26(12) . . ?
C2 U1 C13 110.89(13) . . ?
C9 U1 C13 30.07(12) . . ?
C3 U1 C13 141.10(13) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26A C27A 94.5(10) . . ?
C25 C26A Si2 112.7(5) . . ?
C27A C26A Si2 112.6(7) . . ?
C25 C26A H26A 112.0 . . ?
C27A C26A H26A 112.0 . . ?
Si2 C26A H26A 112.0 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 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
C8 C1 C2 C3 3.2(8) . . . . ?
U1 C1 C2 C3 -52.4(4) . . . . ?
C8 C1 C2 Si1 -173.4(4) . . . . ?
U1 C1 C2 Si1 131.1(2) . . . . ?
C8 C1 C2 U1 55.5(5) . . . . ?
C1 C2 C3 C4 9.7(9) . . . . ?
Si1 C2 C3 C4 -173.9(5) . . . . ?
U1 C2 C3 C4 -41.3(6) . . . . ?
C1 C2 C3 U1 51.0(4) . . . . ?
Si1 C2 C3 U1 -132.6(3) . . . . ?
C2 C3 C4 C5 -3.6(10) . . . . ?
U1 C3 C4 C5 -45.0(6) . . . . ?
C2 C3 C4 U1 41.4(6) . . . . ?
C3 C4 C5 C6 -8.1(9) . . . . ?
U1 C4 C5 C6 -53.6(5) . . . . ?
C3 C4 C5 Si2 179.4(5) . . . . ?
U1 C4 C5 Si2 134.0(3) . . . . ?
C3 C4 C5 U1 45.4(6) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
Si2 C5 C6 C7 173.6(4) . . . . ?
U1 C5 C6 C7 -53.1(5) . . . . ?
C4 C5 C6 U1 54.3(5) . . . . ?
Si2 C5 C6 U1 -133.3(3) . . . . ?
C5 C6 C7 C8 9.8(10) . . . . ?
U1 C6 C7 C8 -43.1(5) . . . . ?
C5 C6 C7 U1 52.9(5) . . . . ?
C2 C1 C8 C7 -9.9(9) . . . . ?
U1 C1 C8 C7 45.9(5) . . . . ?
C2 C1 C8 U1 -55.9(5) . . . . ?
C6 C7 C8 C1 -2.5(9) . . . . ?
U1 C7 C8 C1 -45.2(5) . . . . ?
C6 C7 C8 U1 42.8(5) . . . . ?
C13 C9 C10 C11 1.2(5) . . . . ?
C15 C9 C10 C11 -173.7(5) . . . . ?
U1 C9 C10 C11 72.7(3) . . . . ?
C13 C9 C10 C16 177.6(4) . . . . ?
C15 C9 C10 C16 2.7(7) . . . . ?
U1 C9 C10 C16 -110.9(4) . . . . ?
C13 C9 C10 U1 -71.5(3) . . . . ?
C15 C9 C10 U1 113.6(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C16 C10 C11 C12 -176.5(4) . . . . ?
U1 C10 C11 C12 70.1(3) . . . . ?
C9 C10 C11 C17 172.9(4) . . . . ?
C16 C10 C11 C17 -3.3(8) . . . . ?
U1 C10 C11 C17 -116.8(5) . . . . ?
C9 C10 C11 U1 -70.3(3) . . . . ?
C16 C10 C11 U1 113.4(4) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C17 C11 C12 C13 -174.2(4) . . . . ?
U1 C11 C12 C13 65.0(3) . . . . ?
C10 C11 C12 C18 167.2(4) . . . . ?
C17 C11 C12 C18 -6.2(7) . . . . ?
U1 C11 C12 C18 -127.0(4) . . . . ?
C10 C11 C12 U1 -65.8(3) . . . . ?
C17 C11 C12 U1 120.8(5) . . . . ?
C11 C12 C13 C9 1.6(5) . . . . ?
C18 C12 C13 C9 -166.3(4) . . . . ?
U1 C12 C13 C9 66.7(3) . . . . ?
C11 C12 C13 C14 174.7(4) . . . . ?
C18 C12 C13 C14 6.8(8) . . . . ?
U1 C12 C13 C14 -120.2(5) . . . . ?
C11 C12 C13 U1 -65.2(3) . . . . ?
C18 C12 C13 U1 127.0(5) . . . . ?
C10 C9 C13 C12 -1.7(5) . . . . ?
C15 C9 C13 C12 173.1(5) . . . . ?
U1 C9 C13 C12 -70.7(3) . . . . ?
C10 C9 C13 C14 -174.7(4) . . . . ?
C15 C9 C13 C14 0.1(8) . . . . ?
U1 C9 C13 C14 116.3(5) . . . . ?
C10 C9 C13 U1 69.0(3) . . . . ?
C15 C9 C13 U1 -116.2(5) . . . . ?
C34 C35A Si1 C29 -169.1(5) . . . . ?
C36A C35A Si1 C29 72.4(6) . . . . ?
C34 C35A Si1 C32 73.0(5) . . . . ?
C36A C35A Si1 C32 -45.5(6) . . . . ?
C34 C35A Si1 C2 -50.4(5) . . . . ?
C36A C35A Si1 C2 -168.9(5) . . . . ?
C30 C29 Si1 C35A -179.8(4) . . . . ?
C28 C29 Si1 C35A 53.3(5) . . . . ?
C30 C29 Si1 C32 -58.2(5) . . . . ?
C28 C29 Si1 C32 174.9(4) . . . . ?
C30 C29 Si1 C2 61.2(5) . . . . ?
C28 C29 Si1 C2 -65.7(4) . . . . ?
C33 C32 Si1 C35A -52.8(5) . . . . ?
C31 C32 Si1 C35A 75.5(5) . . . . ?
C33 C32 Si1 C29 -171.9(4) . . . . ?
C31 C32 Si1 C29 -43.5(5) . . . . ?
C33 C32 Si1 C2 69.9(5) . . . . ?
C31 C32 Si1 C2 -161.7(4) . . . . ?
C3 C2 Si1 C35A 129.7(3) . . . . ?
C1 C2 Si1 C35A -53.4(4) . . . . ?
U1 C2 Si1 C35A 33.7(4) . . . . ?
C3 C2 Si1 C29 -111.7(3) . . . . ?
C1 C2 Si1 C29 65.1(4) . . . . ?
U1 C2 Si1 C29 152.3(3) . . . . ?
C3 C2 Si1 C32 5.1(4) . . . . ?
C1 C2 Si1 C32 -178.0(3) . . . . ?
U1 C2 Si1 C32 -90.9(3) . . . . ?
C21 C20 Si2 C23 50.9(4) . . . . ?
C19 C20 Si2 C23 175.6(5) . . . . ?
C21 C20 Si2 C26A 174.6(4) . . . . ?
C19 C20 Si2 C26A -60.7(5) . . . . ?
C21 C20 Si2 C5 -66.7(4) . . . . ?
C19 C20 Si2 C5 58.1(5) . . . . ?
C22 C23 Si2 C20 -175.5(4) . . . . ?
C24 C23 Si2 C20 58.7(5) . . . . ?
C22 C23 Si2 C26A 64.6(5) . . . . ?
C24 C23 Si2 C26A -61.3(5) . . . . ?
C22 C23 Si2 C5 -60.5(5) . . . . ?
C24 C23 Si2 C5 173.7(4) . . . . ?
C20 Si2 C26A C25 -166.9(4) . . . . ?
C23 Si2 C26A C25 -47.8(5) . . . . ?
C5 Si2 C26A C25 77.1(5) . . . . ?
C20 Si2 C26A C27A -61.5(12) . . . . ?
C23 Si2 C26A C27A 57.7(12) . . . . ?
C5 Si2 C26A C27A -177.5(11) . . . . ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/Si(CH3)4 or (SiMe3)2O'
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1449998'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H72 N O Si2 U'
_chemical_formula_sum            'C41 H72 N O Si2 U'
_chemical_formula_weight         889.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8816(13)
_cell_length_b                   12.0603(5)
_cell_length_c                   16.2087(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.372(6)
_cell_angle_gamma                90
_cell_volume                     4245.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5796
_cell_measurement_theta_min      3.8440
_cell_measurement_theta_max      27.4710

_exptl_crystal_description       Irregular
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.909
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            18116
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.378
_diffrn_reflns_theta_max         29.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9665
_reflns_number_gt                7542
_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, Agilent Technologies,
Version 1.171.37.34i
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0383P)²+27.3470P] 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         9665
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
C1 C 0.2297(5) 0.0003(7) 0.1229(5) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.2783(4) 0.2541(6) 0.3939(5) 0.0345(17) Uani 1 1 d . . . . .
H2 H 0.2929 0.2536 0.4556 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2148(3) 0.2410(6) 0.3611(5) 0.0310(16) Uani 1 1 d . . . . .
H3 H 0.1970 0.2306 0.4060 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1704(3) 0.2392(6) 0.2784(5) 0.0275(15) Uani 1 1 d . . . . .
H4 H 0.1301 0.2269 0.2813 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1708(3) 0.2512(6) 0.1911(5) 0.0288(15) Uani 1 1 d . . . . .
C6 C 0.2205(3) 0.2671(6) 0.1589(5) 0.0294(15) Uani 1 1 d . . . . .
H6 H 0.2068 0.2693 0.0971 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2847(3) 0.2806(6) 0.1920(4) 0.0275(15) Uani 1 1 d . . . . .
H7 H 0.3018 0.2920 0.1463 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3313(3) 0.2820(7) 0.2743(5) 0.0334(17) Uani 1 1 d . . . . .
C9 C 0.3263(3) 0.2679(6) 0.3574(5) 0.0324(16) Uani 1 1 d . . . . .
H9 H 0.3655 0.2674 0.4008 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2495(4) -0.0173(6) 0.4150(5) 0.0328(16) Uani 1 1 d . . . . .
C11 C 0.1950(4) -0.0432(7) 0.3495(5) 0.0402(19) Uani 1 1 d . . . . .
C12 C 0.2087(5) -0.1085(7) 0.2877(6) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.2719(5) -0.1244(7) 0.3134(6) 0.052(2) Uani 1 1 d . . . . .
C14 C 0.2988(4) -0.0652(7) 0.3925(5) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.3649(4) -0.0613(10) 0.4458(7) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.3895 -0.1007 0.4154 0.101 Uiso 1 1 calc R U . . .
H15B H 0.3703 -0.0966 0.5021 0.101 Uiso 1 1 calc R U . . .
H15C H 0.3784 0.0161 0.4549 0.101 Uiso 1 1 calc R U . . .
C16 C 0.3072(6) -0.2004(9) 0.2714(7) 0.077(4) Uani 1 1 d . . . . .
H16A H 0.3513 -0.1956 0.3031 0.115 Uiso 1 1 calc R U . . .
H16B H 0.2998 -0.1778 0.2108 0.115 Uiso 1 1 calc R U . . .
H16C H 0.2932 -0.2770 0.2729 0.115 Uiso 1 1 calc R U . . .
C18 C 0.1615(5) -0.1712(8) 0.2141(6) 0.065(3) Uani 1 1 d . . . . .
H18A H 0.1200 -0.1447 0.2089 0.097 Uiso 1 1 calc R U . . .
H18B H 0.1643 -0.2507 0.2271 0.097 Uiso 1 1 calc R U . . .
H18C H 0.1700 -0.1582 0.1593 0.097 Uiso 1 1 calc R U . . .
C19 C 0.1313(4) -0.0206(8) 0.3547(6) 0.054(2) Uani 1 1 d . . . . .
H19A H 0.1344 0.0278 0.4044 0.081 Uiso 1 1 calc R U . . .
H19B H 0.1119 -0.0908 0.3619 0.081 Uiso 1 1 calc R U . . .
H19C H 0.1064 0.0158 0.3011 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2546(4) 0.0320(7) 0.5020(5) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.2981 0.0418 0.5355 0.068 Uiso 1 1 calc R U . . .
H20B H 0.2352 -0.0178 0.5335 0.068 Uiso 1 1 calc R U . . .
H20C H 0.2338 0.1041 0.4938 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4726(3) 0.2517(8) 0.3661(6) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.4591 0.2676 0.4180 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4778(4) 0.1257(9) 0.3628(7) 0.065(3) Uani 1 1 d . . . . .
H22A H 0.4369 0.0925 0.3512 0.097 Uiso 1 1 calc R U . . .
H22B H 0.5051 0.0987 0.4187 0.097 Uiso 1 1 calc R U . . .
H22C H 0.4947 0.1051 0.3165 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5365(4) 0.3037(9) 0.3864(8) 0.073(3) Uani 1 1 d . . . . .
H23A H 0.5331 0.3845 0.3893 0.109 Uiso 1 1 calc R U . . .
H23B H 0.5541 0.2841 0.3406 0.109 Uiso 1 1 calc R U . . .
H23C H 0.5632 0.2757 0.4424 0.109 Uiso 1 1 calc R U . . .
C24 C 0.4086(4) 0.1607(8) 0.1304(6) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.3682 0.1381 0.1334 0.076 Uiso 1 1 calc R U . . .
H24B H 0.4405 0.1126 0.1681 0.076 Uiso 1 1 calc R U . . .
H24C H 0.4091 0.1542 0.0704 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4212(3) 0.2812(7) 0.1607(5) 0.0375(18) Uani 1 1 d . . . . .
H25 H 0.3900 0.3271 0.1170 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4842(4) 0.3162(10) 0.1544(7) 0.066(3) Uani 1 1 d . . . . .
H27A H 0.4926 0.3933 0.1737 0.099 Uiso 1 1 calc R U . . .
H27B H 0.4839 0.3098 0.0939 0.099 Uiso 1 1 calc R U . . .
H27C H 0.5163 0.2680 0.1914 0.099 Uiso 1 1 calc R U . . .
C28 C 0.4203(4) 0.4727(7) 0.2857(5) 0.0368(18) Uani 1 1 d . . . . .
H28 H 0.4626 0.4919 0.2848 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3755(4) 0.5361(7) 0.2118(6) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.3793 0.5107 0.1563 0.079 Uiso 1 1 calc R U . . .
H29B H 0.3847 0.6155 0.2189 0.079 Uiso 1 1 calc R U . . .
H29C H 0.3333 0.5230 0.2125 0.079 Uiso 1 1 calc R U . . .
C30 C 0.4161(5) 0.5113(8) 0.3734(6) 0.059(3) Uani 1 1 d . . . . .
H30A H 0.4458 0.4700 0.4202 0.089 Uiso 1 1 calc R U . . .
H30B H 0.3744 0.4979 0.3757 0.089 Uiso 1 1 calc R U . . .
H30C H 0.4254 0.5907 0.3806 0.089 Uiso 1 1 calc R U . . .
C31 C 0.0617(5) 0.4467(9) 0.2152(6) 0.062(3) Uani 1 1 d . . . . .
H31A H 0.0323 0.3935 0.2253 0.093 Uiso 1 1 calc R U . . .
H31B H 0.0461 0.5222 0.2160 0.093 Uiso 1 1 calc R U . . .
H31C H 0.1014 0.4390 0.2611 0.093 Uiso 1 1 calc R U . . .
C32 C 0.0701(4) 0.4239(7) 0.1268(5) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.0293 0.4382 0.0820 0.050 Uiso 1 1 calc R U . . .
C33 C 0.1157(5) 0.5067(7) 0.1089(7) 0.060(3) Uani 1 1 d . . . . .
H33A H 0.1201 0.4912 0.0518 0.090 Uiso 1 1 calc R U . . .
H33B H 0.1558 0.4992 0.1538 0.090 Uiso 1 1 calc R U . . .
H33C H 0.1002 0.5823 0.1096 0.090 Uiso 1 1 calc R U . . .
C34 C 0.0453(5) 0.0579(9) 0.1312(7) 0.064(3) Uani 1 1 d . . . . .
H34A H 0.0882 0.0423 0.1647 0.096 Uiso 1 1 calc R U . . .
H34B H 0.0380 0.0381 0.0702 0.096 Uiso 1 1 calc R U . . .
H34C H 0.0179 0.0143 0.1546 0.096 Uiso 1 1 calc R U . . .
C35 C 0.0322(4) 0.1806(8) 0.1377(6) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.0365 0.1943 0.2002 0.058 Uiso 1 1 calc R U . . .
C36 C -0.0350(4) 0.2063(12) 0.0869(9) 0.093(4) Uani 1 1 d . . . . .
H36A H -0.0429 0.2854 0.0921 0.140 Uiso 1 1 calc R U . . .
H36B H -0.0621 0.1625 0.1105 0.140 Uiso 1 1 calc R U . . .
H36C H -0.0430 0.1874 0.0255 0.140 Uiso 1 1 calc R U . . .
C37 C 0.0900(3) 0.2617(7) -0.0047(5) 0.0342(17) Uani 1 1 d . . . . .
H37 H 0.1240 0.3104 -0.0099 0.041 Uiso 1 1 calc R U . . .
C38 C 0.1045(4) 0.1452(7) -0.0310(6) 0.048(2) Uani 1 1 d . . . . .
H38A H 0.1421 0.1174 0.0120 0.071 Uiso 1 1 calc R U . . .
H38B H 0.1105 0.1484 -0.0882 0.071 Uiso 1 1 calc R U . . .
H38C H 0.0701 0.0953 -0.0336 0.071 Uiso 1 1 calc R U . . .
C39 C 0.0315(4) 0.3038(10) -0.0727(6) 0.061(3) Uani 1 1 d . . . . .
H39A H 0.0220 0.3785 -0.0568 0.091 Uiso 1 1 calc R U . . .
H39B H -0.0028 0.2540 -0.0751 0.091 Uiso 1 1 calc R U . . .
H39C H 0.0379 0.3061 -0.1297 0.091 Uiso 1 1 calc R U . . .
C40A C 0.259(5) -0.021(7) -0.064(5) 0.089(6) Uani 0.17(2) 1 d . . P A 1
H40A H 0.2203 0.0173 -0.0956 0.133 Uiso 0.17(2) 1 calc R U P A 1
H40B H 0.2775 -0.0515 -0.1058 0.133 Uiso 0.17(2) 1 calc R U P A 1
H40C H 0.2870 0.0308 -0.0251 0.133 Uiso 0.17(2) 1 calc R U P A 1
C40B C 0.2076(9) -0.0597(14) -0.0965(9) 0.089(6) Uani 0.83(2) 1 d . . P A 2
H40D H 0.1639 -0.0604 -0.1012 0.133 Uiso 0.83(2) 1 calc R U P A 2
H40E H 0.2137 -0.1007 -0.1454 0.133 Uiso 0.83(2) 1 calc R U P A 2
H40F H 0.2214 0.0171 -0.0977 0.133 Uiso 0.83(2) 1 calc R U P A 2
C41 C 0.2445(5) -0.1134(8) -0.0124(6) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.2147(7) -0.2216(15) -0.0079(11) 0.131(5) Uani 1 1 d . . . . .
H42A H 0.1703 -0.2108 -0.0211 0.197 Uiso 1 1 calc R U . . .
H42B H 0.2319 -0.2526 0.0507 0.197 Uiso 1 1 calc R U . . .
H42C H 0.2224 -0.2728 -0.0503 0.197 Uiso 1 1 calc R U . . .
C43 C 0.3079(7) -0.1218(16) 0.0056(12) 0.131(5) Uani 1 1 d . . . . .
H43A H 0.3235 -0.1834 0.0459 0.197 Uiso 1 1 calc R U . . .
H43B H 0.3275 -0.0526 0.0320 0.197 Uiso 1 1 calc R U . . .
H43C H 0.3172 -0.1353 -0.0486 0.197 Uiso 1 1 calc R U . . .
N1 N 0.2315(5) -0.0488(8) 0.0579(7) 0.083(3) Uani 1 1 d . . . . .
O1 O 0.3332(4) 0.0406(7) 0.2489(7) 0.092(3) Uani 1 1 d . . . . .
Si1 Si 0.41176(9) 0.31536(18) 0.27080(14) 0.0339(5) Uani 1 1 d . . . . .
Si2 Si 0.09070(9) 0.27512(18) 0.11201(13) 0.0305(4) Uani 1 1 d . . . . .
U1 U 0.26083(2) 0.09593(2) 0.27034(2) 0.03055(9) 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 N1 1.220(12) . ?
C1 U1 2.545(8) . ?
C2 C3 1.390(11) . ?
C2 C9 1.410(10) . ?
C2 U1 2.702(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(9) . ?
C3 U1 2.703(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(10) . ?
C4 U1 2.730(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(9) . ?
C5 Si2 1.899(7) . ?
C5 U1 2.781(7) . ?
C6 C7 1.404(10) . ?
C6 U1 2.707(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(9) . ?
C7 U1 2.703(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(10) . ?
C8 Si1 1.903(7) . ?
C8 U1 2.752(7) . ?
C9 U1 2.683(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(10) . ?
C10 C14 1.414(11) . ?
C10 C20 1.501(11) . ?
C10 U1 2.795(7) . ?
C11 C12 1.386(12) . ?
C11 C19 1.511(12) . ?
C11 U1 2.819(8) . ?
C12 C13 1.386(14) . ?
C12 C18 1.532(12) . ?
C12 U1 2.791(9) . ?
C13 C14 1.426(13) . ?
C13 C16 1.518(13) . ?
C13 U1 2.739(8) . ?
C14 C15 1.488(12) . ?
C14 U1 2.714(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(13) . ?
C21 C23 1.528(12) . ?
C21 Si1 1.886(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.533(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.535(11) . ?
C25 Si1 1.909(8) . ?
C25 H25 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.516(12) . ?
C28 C30 1.528(12) . ?
C28 Si1 1.915(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.530(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.536(13) . ?
C32 Si2 1.890(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.519(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.530(13) . ?
C35 Si2 1.901(8) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.528(10) . ?
C37 C38 1.535(11) . ?
C37 Si2 1.893(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A C41 1.49(8) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B C41 1.505(17) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C43 1.390(17) . ?
C41 C42 1.484(19) . ?
C41 N1 1.485(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1 U1 1.915(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 U1 162.7(9) . . ?
C3 C2 C9 135.3(7) . . ?
C3 C2 U1 75.1(4) . . ?
C9 C2 U1 74.1(4) . . ?
C3 C2 H2 112.4 . . ?
C9 C2 H2 112.4 . . ?
U1 C2 H2 134.2 . . ?
C2 C3 C4 136.2(7) . . ?
C2 C3 U1 75.1(4) . . ?
C4 C3 U1 76.1(4) . . ?
C2 C3 H3 111.9 . . ?
C4 C3 H3 111.9 . . ?
U1 C3 H3 131.9 . . ?
C3 C4 C5 135.7(7) . . ?
C3 C4 U1 73.9(4) . . ?
C5 C4 U1 77.0(4) . . ?
C3 C4 H4 112.1 . . ?
C5 C4 H4 112.1 . . ?
U1 C4 H4 131.8 . . ?
C6 C5 C4 129.9(6) . . ?
C6 C5 Si2 116.8(5) . . ?
C4 C5 Si2 112.2(5) . . ?
C6 C5 U1 72.2(4) . . ?
C4 C5 U1 73.0(4) . . ?
Si2 C5 U1 146.2(4) . . ?
C7 C6 C5 138.1(7) . . ?
C7 C6 U1 74.8(4) . . ?
C5 C6 U1 78.1(4) . . ?
C7 C6 H6 111.0 . . ?
C5 C6 H6 111.0 . . ?
U1 C6 H6 130.9 . . ?
C6 C7 C8 138.1(7) . . ?
C6 C7 U1 75.1(4) . . ?
C8 C7 U1 76.8(4) . . ?
C6 C7 H7 111.0 . . ?
C8 C7 H7 111.0 . . ?
U1 C7 H7 132.8 . . ?
C9 C8 C7 129.6(7) . . ?
C9 C8 Si1 115.4(5) . . ?
C7 C8 Si1 114.9(5) . . ?
C9 C8 U1 72.4(4) . . ?
C7 C8 U1 73.0(4) . . ?
Si1 C8 U1 137.5(4) . . ?
C8 C9 C2 136.9(7) . . ?
C8 C9 U1 77.9(4) . . ?
C2 C9 U1 75.6(4) . . ?
C8 C9 H9 111.6 . . ?
C2 C9 H9 111.6 . . ?
U1 C9 H9 128.7 . . ?
C11 C10 C14 107.8(7) . . ?
C11 C10 C20 126.2(8) . . ?
C14 C10 C20 124.9(7) . . ?
C11 C10 U1 76.6(5) . . ?
C14 C10 U1 72.0(4) . . ?
C20 C10 U1 126.5(5) . . ?
C12 C11 C10 109.0(8) . . ?
C12 C11 C19 125.8(8) . . ?
C10 C11 C19 124.3(8) . . ?
C12 C11 U1 74.6(5) . . ?
C10 C11 U1 74.7(5) . . ?
C19 C11 U1 125.5(6) . . ?
C11 C12 C13 108.3(8) . . ?
C11 C12 C18 125.3(9) . . ?
C13 C12 C18 125.4(9) . . ?
C11 C12 U1 76.8(5) . . ?
C13 C12 U1 73.4(5) . . ?
C18 C12 U1 125.2(6) . . ?
C12 C13 C14 108.3(8) . . ?
C12 C13 C16 126.9(10) . . ?
C14 C13 C16 124.5(10) . . ?
C12 C13 U1 77.6(5) . . ?
C14 C13 U1 73.9(5) . . ?
C16 C13 U1 119.4(7) . . ?
C10 C14 C13 106.5(8) . . ?
C10 C14 C15 125.8(8) . . ?
C13 C14 C15 127.5(9) . . ?
C10 C14 U1 78.3(4) . . ?
C13 C14 U1 75.8(5) . . ?
C15 C14 U1 115.7(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 109.6(8) . . ?
C22 C21 Si1 114.9(6) . . ?
C23 C21 Si1 114.7(7) . . ?
C22 C21 H21 105.5 . . ?
C23 C21 H21 105.5 . . ?
Si1 C21 H21 105.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 C27 109.0(7) . . ?
C24 C25 Si1 116.0(6) . . ?
C27 C25 Si1 112.9(6) . . ?
C24 C25 H25 106.1 . . ?
C27 C25 H25 106.1 . . ?
Si1 C25 H25 106.1 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.8(8) . . ?
C29 C28 Si1 112.5(6) . . ?
C30 C28 Si1 112.7(6) . . ?
C29 C28 H28 106.8 . . ?
C30 C28 H28 106.8 . . ?
Si1 C28 H28 106.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31 C32 C33 110.7(8) . . ?
C31 C32 Si2 113.5(6) . . ?
C33 C32 Si2 112.4(6) . . ?
C31 C32 H32 106.6 . . ?
C33 C32 H32 106.6 . . ?
Si2 C32 H32 106.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C36 110.2(9) . . ?
C34 C35 Si2 113.7(6) . . ?
C36 C35 Si2 114.7(7) . . ?
C34 C35 H35 105.8 . . ?
C36 C35 H35 105.8 . . ?
Si2 C35 H35 105.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.7(7) . . ?
C39 C37 Si2 115.0(6) . . ?
C38 C37 Si2 114.9(6) . . ?
C39 C37 H37 105.8 . . ?
C38 C37 H37 105.8 . . ?
Si2 C37 H37 105.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40A H40A 109.5 . . ?
C41 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C41 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C41 C40B H40D 109.5 . . ?
C41 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C41 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C43 C41 C40A 77(4) . . ?
C43 C41 C42 113.0(12) . . ?
C40A C41 C42 150(4) . . ?
C43 C41 N1 109.0(10) . . ?
C40A C41 N1 100(3) . . ?
C42 C41 N1 102.6(10) . . ?
C43 C41 C40B 118.0(13) . . ?
C42 C41 C40B 106.8(12) . . ?
N1 C41 C40B 106.2(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1 N1 C41 170.3(12) . . ?
C21 Si1 C8 111.1(4) . . ?
C21 Si1 C25 114.0(4) . . ?
C8 Si1 C25 112.3(3) . . ?
C21 Si1 C28 106.3(4) . . ?
C8 Si1 C28 105.5(4) . . ?
C25 Si1 C28 107.1(4) . . ?
C32 Si2 C37 106.5(4) . . ?
C32 Si2 C5 106.6(4) . . ?
C37 Si2 C5 111.3(3) . . ?
C32 Si2 C35 108.7(4) . . ?
C37 Si2 C35 112.5(4) . . ?
C5 Si2 C35 110.9(4) . . ?
O1 U1 C1 71.0(4) . . ?
O1 U1 C9 89.6(3) . . ?
C1 U1 C9 142.0(3) . . ?
O1 U1 C2 116.5(3) . . ?
C1 U1 C2 161.4(2) . . ?
C9 U1 C2 30.4(2) . . ?
O1 U1 C3 146.2(3) . . ?
C1 U1 C3 139.7(3) . . ?
C9 U1 C3 57.5(2) . . ?
C2 U1 C3 29.8(2) . . ?
O1 U1 C7 83.6(3) . . ?
C1 U1 C7 88.3(2) . . ?
C9 U1 C7 56.5(2) . . ?
C2 U1 C7 76.2(2) . . ?
C3 U1 C7 83.9(2) . . ?
O1 U1 C6 106.1(3) . . ?
C1 U1 C6 77.5(2) . . ?
C9 U1 C6 77.2(2) . . ?
C2 U1 C6 84.0(2) . . ?
C3 U1 C6 76.1(2) . . ?
C7 U1 C6 30.1(2) . . ?
O1 U1 C14 77.7(3) . . ?
C1 U1 C14 106.9(3) . . ?
C9 U1 C14 99.9(3) . . ?
C2 U1 C14 91.5(2) . . ?
C3 U1 C14 99.0(2) . . ?
C7 U1 C14 150.1(2) . . ?
C6 U1 C14 175.1(2) . . ?
O1 U1 C4 160.1(3) . . ?
C1 U1 C4 109.8(3) . . ?
C9 U1 C4 78.0(2) . . ?
C2 U1 C4 57.0(2) . . ?
C3 U1 C4 30.0(2) . . ?
C7 U1 C4 76.7(2) . . ?
C6 U1 C4 56.3(2) . . ?
C14 U1 C4 119.4(2) . . ?
O1 U1 C13 72.1(3) . . ?
C1 U1 C13 77.1(3) . . ?
C9 U1 C13 128.6(3) . . ?
C2 U1 C13 121.0(3) . . ?
C3 U1 C13 120.7(2) . . ?
C7 U1 C13 154.5(3) . . ?
C6 U1 C13 153.5(3) . . ?
C14 U1 C13 30.3(3) . . ?
C4 U1 C13 127.8(3) . . ?
O1 U1 C8 75.8(3) . . ?
C1 U1 C8 112.3(3) . . ?
C9 U1 C8 29.8(2) . . ?
C2 U1 C8 57.2(2) . . ?
C3 U1 C8 77.6(2) . . ?
C7 U1 C8 30.2(2) . . ?
C6 U1 C8 57.8(2) . . ?
C14 U1 C8 121.1(2) . . ?
C4 U1 C8 86.0(2) . . ?
C13 U1 C8 141.1(3) . . ?
O1 U1 C5 135.0(3) . . ?
C1 U1 C5 85.6(3) . . ?
C9 U1 C5 86.1(2) . . ?
C2 U1 C5 77.4(2) . . ?
C3 U1 C5 57.1(2) . . ?
C7 U1 C5 57.2(2) . . ?
C6 U1 C5 29.7(2) . . ?
C14 U1 C5 147.1(2) . . ?
C4 U1 C5 30.0(2) . . ?
C13 U1 C5 140.1(3) . . ?
C8 U1 C5 78.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C2 C3 C4 -2.5(16) . . . . ?
U1 C2 C3 C4 -50.4(9) . . . . ?
C9 C2 C3 U1 47.9(9) . . . . ?
C2 C3 C4 C5 -0.8(15) . . . . ?
U1 C3 C4 C5 -50.9(8) . . . . ?
C2 C3 C4 U1 50.0(9) . . . . ?
C3 C4 C5 C6 2.1(14) . . . . ?
U1 C4 C5 C6 -47.9(8) . . . . ?
C3 C4 C5 Si2 -165.6(7) . . . . ?
U1 C4 C5 Si2 144.5(4) . . . . ?
C3 C4 C5 U1 49.9(8) . . . . ?
C4 C5 C6 C7 -2.4(15) . . . . ?
Si2 C5 C6 C7 164.8(8) . . . . ?
U1 C5 C6 C7 -50.6(9) . . . . ?
C4 C5 C6 U1 48.1(8) . . . . ?
Si2 C5 C6 U1 -144.7(5) . . . . ?
C5 C6 C7 C8 2.1(16) . . . . ?
U1 C6 C7 C8 -49.4(9) . . . . ?
C5 C6 C7 U1 51.5(9) . . . . ?
C6 C7 C8 C9 0.5(15) . . . . ?
U1 C7 C8 C9 -48.4(8) . . . . ?
C6 C7 C8 Si1 -176.1(8) . . . . ?
U1 C7 C8 Si1 135.0(5) . . . . ?
C6 C7 C8 U1 48.9(9) . . . . ?
C7 C8 C9 C2 -4.3(16) . . . . ?
Si1 C8 C9 C2 172.2(8) . . . . ?
U1 C8 C9 C2 -52.9(9) . . . . ?
C7 C8 C9 U1 48.6(8) . . . . ?
Si1 C8 C9 U1 -134.8(5) . . . . ?
C3 C2 C9 C8 5.5(16) . . . . ?
U1 C2 C9 C8 53.7(9) . . . . ?
C3 C2 C9 U1 -48.2(9) . . . . ?
C14 C10 C11 C12 1.5(9) . . . . ?
C20 C10 C11 C12 -167.0(8) . . . . ?
U1 C10 C11 C12 67.3(6) . . . . ?
C14 C10 C11 C19 171.4(8) . . . . ?
C20 C10 C11 C19 2.8(13) . . . . ?
U1 C10 C11 C19 -122.8(8) . . . . ?
C14 C10 C11 U1 -65.8(5) . . . . ?
C20 C10 C11 U1 125.7(8) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C19 C11 C12 C13 -169.7(8) . . . . ?
U1 C11 C12 C13 67.3(6) . . . . ?
C10 C11 C12 C18 168.7(8) . . . . ?
C19 C11 C12 C18 -1.0(14) . . . . ?
U1 C11 C12 C18 -124.0(9) . . . . ?
C10 C11 C12 U1 -67.3(6) . . . . ?
C19 C11 C12 U1 123.0(8) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
C18 C12 C13 C14 -170.2(8) . . . . ?
U1 C12 C13 C14 68.1(6) . . . . ?
C11 C12 C13 C16 172.8(9) . . . . ?
C18 C12 C13 C16 4.1(15) . . . . ?
U1 C12 C13 C16 -117.6(10) . . . . ?
C11 C12 C13 U1 -69.6(6) . . . . ?
C18 C12 C13 U1 121.7(9) . . . . ?
C11 C10 C14 C13 -2.4(9) . . . . ?
C20 C10 C14 C13 166.4(7) . . . . ?
U1 C10 C14 C13 -71.2(6) . . . . ?
C11 C10 C14 C15 -177.8(8) . . . . ?
C20 C10 C14 C15 -9.0(13) . . . . ?
U1 C10 C14 C15 113.4(9) . . . . ?
C11 C10 C14 U1 68.8(6) . . . . ?
C20 C10 C14 U1 -122.4(7) . . . . ?
C12 C13 C14 C10 2.4(10) . . . . ?
C16 C13 C14 C10 -172.1(8) . . . . ?
U1 C13 C14 C10 73.0(6) . . . . ?
C12 C13 C14 C15 177.7(9) . . . . ?
C16 C13 C14 C15 3.2(15) . . . . ?
U1 C13 C14 C15 -111.7(9) . . . . ?
C12 C13 C14 U1 -70.6(6) . . . . ?
C16 C13 C14 U1 114.9(9) . . . . ?
C22 C21 Si1 C8 71.0(8) . . . . ?
C23 C21 Si1 C8 -160.5(8) . . . . ?
C22 C21 Si1 C25 -57.0(8) . . . . ?
C23 C21 Si1 C25 71.5(9) . . . . ?
C22 C21 Si1 C28 -174.7(7) . . . . ?
C23 C21 Si1 C28 -46.2(9) . . . . ?
C31 C32 Si2 C37 173.8(7) . . . . ?
C33 C32 Si2 C37 -59.6(7) . . . . ?
C31 C32 Si2 C5 -67.3(7) . . . . ?
C33 C32 Si2 C5 59.3(7) . . . . ?
C31 C32 Si2 C35 52.4(8) . . . . ?
C33 C32 Si2 C35 179.0(6) . . . . ?
C39 C37 Si2 C32 -51.5(8) . . . . ?
C38 C37 Si2 C32 -178.9(6) . . . . ?
C39 C37 Si2 C5 -167.2(7) . . . . ?
C38 C37 Si2 C5 65.4(7) . . . . ?
C39 C37 Si2 C35 67.5(8) . . . . ?
C38 C37 Si2 C35 -59.9(7) . . . . ?
C6 C5 Si2 C32 -93.5(6) . . . . ?
C4 C5 Si2 C32 75.9(6) . . . . ?
U1 C5 Si2 C32 168.4(6) . . . . ?
C6 C5 Si2 C37 22.2(7) . . . . ?
C4 C5 Si2 C37 -168.4(5) . . . . ?
U1 C5 Si2 C37 -75.9(7) . . . . ?
C6 C5 Si2 C35 148.3(6) . . . . ?
C4 C5 Si2 C35 -42.3(7) . . . . ?
U1 C5 Si2 C35 50.2(7) . . . . ?

_refine_diff_density_max         2.358
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.149

_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane/SiMe4'
_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_7
_database_code_depnum_ccdc_archive 'CCDC 1449999'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H72 O Si3 U'
_chemical_formula_sum            'C39 H72 O Si3 U'
_chemical_formula_weight         879.26

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   16.6069(13)
_cell_length_b                   22.4849(19)
_cell_length_c                   11.2503(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4200.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1898
_cell_measurement_theta_min      9.6840
_cell_measurement_theta_max      70.7200

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      not-measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.880
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.30466
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            9096
_diffrn_reflns_av_unetI/netI     0.1741
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         9.733
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             3802
_reflns_number_gt                2307
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1587P)²] 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         3802
_refine_ls_number_parameters     208
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2983
_refine_ls_wR_factor_gt          0.2378
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4314(10) 0.2193(7) 0.7419(16) 0.034(3) Uani 1 1 d . U . . .
H1 H 0.4849 0.2045 0.7463 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3756(10) 0.1717(7) 0.7373(17) 0.032(3) Uani 1 1 d . U . . .
C3 C 0.2897(10) 0.1739(7) 0.7339(17) 0.032(3) Uani 1 1 d . U . . .
H3 H 0.2657 0.1362 0.7201 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2343(11) 0.2188(7) 0.7463(16) 0.034(3) Uani 1 1 d . U . . .
H4 H 0.1816 0.2035 0.7581 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3782(14) 0.0571(9) 0.521(2) 0.054(5) Uani 1 1 d . U . . .
H5A H 0.3650 0.0990 0.5065 0.081 Uiso 1 1 calc R U . . .
H5B H 0.3440 0.0319 0.4705 0.081 Uiso 1 1 calc R U . . .
H5C H 0.4348 0.0500 0.5010 0.081 Uiso 1 1 calc R U . . .
C6 C 0.3637(12) 0.0422(8) 0.650(2) 0.045(4) Uani 1 1 d . U . . .
H6 H 0.3045 0.0464 0.6642 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3853(15) -0.0255(8) 0.672(2) 0.061(6) Uani 1 1 d . U . . .
H7A H 0.3757 -0.0354 0.7560 0.092 Uiso 1 1 calc R U . . .
H7B H 0.4421 -0.0323 0.6530 0.092 Uiso 1 1 calc R U . . .
H7C H 0.3514 -0.0507 0.6218 0.092 Uiso 1 1 calc R U . . .
C8 C 0.3008(14) 0.0624(11) 0.943(2) 0.057(5) Uani 1 1 d . U . . .
H8A H 0.2769 0.0341 0.8865 0.085 Uiso 1 1 calc R U . . .
H8B H 0.2740 0.1010 0.9347 0.085 Uiso 1 1 calc R U . . .
H8C H 0.2938 0.0476 1.0239 0.085 Uiso 1 1 calc R U . . .
C9 C 0.3911(12) 0.0693(8) 0.9157(19) 0.044(4) Uani 1 1 d . U . . .
H9 H 0.4169 0.0297 0.9289 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2674(11) 0.2174(9) 0.357(2) 0.046(4) Uani 1 1 d . U . . .
C11 C 0.4293(14) 0.1137(11) 1.007(2) 0.062(6) Uani 1 1 d . U . . .
H11A H 0.4870 0.1178 0.9904 0.093 Uiso 1 1 calc R U . . .
H11B H 0.4218 0.0985 1.0877 0.093 Uiso 1 1 calc R U . . .
H11C H 0.4031 0.1526 0.9995 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2060(12) 0.1975(9) 0.432(2) 0.045(4) Uani 1 1 d . U . . .
C13 C 0.1813(13) 0.1357(10) 0.456(2) 0.058(6) Uani 1 1 d . U . . .
H13A H 0.1362 0.1356 0.5121 0.088 Uiso 1 1 calc R U . . .
H13B H 0.2267 0.1137 0.4900 0.088 Uiso 1 1 calc R U . . .
H13C H 0.1645 0.1167 0.3815 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5716(12) 0.0348(9) 0.798(2) 0.056(5) Uani 1 1 d . U . . .
H14A H 0.5531 0.0275 0.8796 0.085 Uiso 1 1 calc R U . . .
H14B H 0.6302 0.0398 0.7979 0.085 Uiso 1 1 calc R U . . .
H14C H 0.5570 0.0009 0.7477 0.085 Uiso 1 1 calc R U . . .
C15 C 0.5310(11) 0.0925(8) 0.749(2) 0.044(4) Uani 1 1 d . U . . .
H15 H 0.5510 0.1262 0.7989 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1729(14) 0.2500 0.481(3) 0.036(4) Uani 1 2 d S TU P . .
C17 C 0.0912(16) 0.2500 0.546(3) 0.049(7) Uani 1 2 d S TU P . .
H17A H 0.0788 0.2096 0.5735 0.073 Uiso 0.5 1 calc R U P . .
H17B H 0.0488 0.2637 0.4922 0.073 Uiso 0.5 1 calc R U P . .
H17C H 0.0941 0.2767 0.6150 0.073 Uiso 0.5 1 calc R U P . .
C18 C 0.5626(12) 0.1029(10) 0.623(2) 0.057(5) Uani 1 1 d . U . . .
H18A H 0.5383 0.1391 0.5906 0.085 Uiso 1 1 calc R U . . .
H18B H 0.5485 0.0688 0.5730 0.085 Uiso 1 1 calc R U . . .
H18C H 0.6213 0.1074 0.6255 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5335(15) 0.1828(11) 0.295(3) 0.070(7) Uani 1 1 d . U . . .
H19A H 0.5283 0.1471 0.3447 0.104 Uiso 1 1 calc R U . . .
H19B H 0.5864 0.1830 0.2567 0.104 Uiso 1 1 calc R U . . .
H19C H 0.4912 0.1829 0.2346 0.104 Uiso 1 1 calc R U . . .
C20 C 0.6062(15) 0.2500 0.504(3) 0.045(6) Uani 1 2 d S TU P . .
H20A H 0.6015 0.2855 0.5541 0.067 Uiso 0.5 1 calc R U P . .
H20B H 0.6586 0.2502 0.4637 0.067 Uiso 1 2 calc R U P . .
H20C H 0.6018 0.2143 0.5536 0.067 Uiso 0.5 1 calc R U P . .
C21 C 0.3129(16) 0.1779(14) 0.267(3) 0.085(8) Uani 1 1 d . U . . .
H21A H 0.3528 0.2020 0.2244 0.128 Uiso 1 1 calc R U . . .
H21B H 0.2746 0.1610 0.2101 0.128 Uiso 1 1 calc R U . . .
H21C H 0.3403 0.1457 0.3095 0.128 Uiso 1 1 calc R U . . .
O1 O 0.4410(11) 0.2500 0.4550(17) 0.042(4) Uani 1 2 d S TU P . .
Si1 Si 0.4161(3) 0.09323(19) 0.7598(5) 0.0374(12) Uani 1 1 d . U . . .
Si2 Si 0.5233(5) 0.2500 0.3899(8) 0.0462(18) Uani 1 2 d S TU P . .
U1 U 0.33096(5) 0.2500 0.56620(8) 0.0328(4) Uani 1 2 d S TU P . .


_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 C1 1.38(3) 8_565 ?
C1 C2 1.42(2) . ?
C1 U1 2.676(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.43(2) . ?
C2 Si1 1.905(16) . ?
C2 U1 2.712(17) . ?
C3 C4 1.37(2) . ?
C3 U1 2.638(17) . ?
C3 H3 0.9500 . ?
C4 C4 1.40(3) 8_565 ?
C4 U1 2.679(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.51(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.58(3) . ?
C6 Si1 1.90(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.54(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.56(3) . ?
C9 Si1 1.88(2) . ?
C9 H9 1.0000 . ?
C10 C12 1.40(3) . ?
C10 C10 1.46(4) 8_565 ?
C10 C21 1.54(3) . ?
C10 U1 2.68(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C16 1.41(3) . ?
C12 C13 1.47(3) . ?
C12 U1 2.83(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.56(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.53(3) . ?
C15 Si1 1.913(19) . ?
C15 H15 1.0000 . ?
C16 C12 1.41(3) 8_565 ?
C16 C17 1.55(4) . ?
C16 U1 2.80(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si2 1.86(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si2 1.88(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 Si2 1.55(2) . ?
O1 U1 2.215(18) . ?
Si2 C19 1.86(2) 8_565 ?
U1 C3 2.638(17) 8_565 ?
U1 C4 2.679(19) 8_565 ?
U1 C1 2.676(18) 8_565 ?
U1 C10 2.68(2) 8_565 ?
U1 C2 2.712(17) 8_565 ?

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
C1 C1 C2 139.1(10) 8_565 . ?
C1 C1 U1 75.1(3) 8_565 . ?
C2 C1 U1 76.1(10) . . ?
C1 C1 H1 110.5 8_565 . ?
C2 C1 H1 110.5 . . ?
U1 C1 H1 135.4 . . ?
C1 C2 C3 128.9(15) . . ?
C1 C2 Si1 117.6(13) . . ?
C3 C2 Si1 112.8(11) . . ?
C1 C2 U1 73.4(10) . . ?
C3 C2 U1 71.7(10) . . ?
Si1 C2 U1 142.4(9) . . ?
C4 C3 C2 133.8(16) . . ?
C4 C3 U1 76.7(11) . . ?
C2 C3 U1 77.4(10) . . ?
C4 C3 H3 113.1 . . ?
C2 C3 H3 113.1 . . ?
U1 C3 H3 124.9 . . ?
C3 C4 C4 137.4(10) . 8_565 ?
C3 C4 U1 73.4(11) . . ?
C4 C4 U1 74.8(3) 8_565 . ?
C3 C4 H4 111.3 . . ?
C4 C4 H4 111.3 8_565 . ?
U1 C4 H4 138.8 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 C6 C7 109.2(18) . . ?
C5 C6 Si1 114.8(14) . . ?
C7 C6 Si1 112.0(15) . . ?
C5 C6 H6 106.8 . . ?
C7 C6 H6 106.8 . . ?
Si1 C6 H6 106.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C11 109.4(18) . . ?
C8 C9 Si1 115.3(15) . . ?
C11 C9 Si1 109.8(14) . . ?
C8 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
Si1 C9 H9 107.3 . . ?
C12 C10 C10 108.7(12) . 8_565 ?
C12 C10 C21 125(2) . . ?
C10 C10 C21 125.1(15) 8_565 . ?
C12 C10 U1 81.1(13) . . ?
C10 C10 U1 74.2(4) 8_565 . ?
C21 C10 U1 122.6(14) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C16 104.6(19) . . ?
C10 C12 C13 128.0(19) . . ?
C16 C12 C13 127(2) . . ?
C10 C12 U1 69.7(12) . . ?
C16 C12 U1 74.2(13) . . ?
C13 C12 U1 120.0(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C14 107.8(17) . . ?
C18 C15 Si1 113.6(14) . . ?
C14 C15 Si1 114.6(13) . . ?
C18 C15 H15 106.8 . . ?
C14 C15 H15 106.8 . . ?
Si1 C15 H15 106.8 . . ?
C12 C16 C12 113(3) 8_565 . ?
C12 C16 C17 121.8(13) 8_565 . ?
C12 C16 C17 121.8(13) . . ?
C12 C16 U1 76.7(13) 8_565 . ?
C12 C16 U1 76.7(13) . . ?
C17 C16 U1 131(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 O1 U1 173.8(12) . . ?
C9 Si1 C6 109.5(9) . . ?
C9 Si1 C2 108.1(9) . . ?
C6 Si1 C2 108.2(8) . . ?
C9 Si1 C15 106.1(10) . . ?
C6 Si1 C15 114.3(9) . . ?
C2 Si1 C15 110.6(7) . . ?
O1 Si2 C19 110.6(9) . 8_565 ?
O1 Si2 C19 110.6(9) . . ?
C19 Si2 C19 109.0(18) 8_565 . ?
O1 Si2 C20 108.8(12) . . ?
C19 Si2 C20 108.9(10) 8_565 . ?
C19 Si2 C20 108.9(10) . . ?
O1 U1 C3 128.2(5) . . ?
O1 U1 C3 128.2(5) . 8_565 ?
C3 U1 C3 80.9(7) . 8_565 ?
O1 U1 C4 157.2(5) . . ?
C3 U1 C4 29.9(5) . . ?
C3 U1 C4 58.2(5) 8_565 . ?
O1 U1 C4 157.2(5) . 8_565 ?
C3 U1 C4 58.2(5) . 8_565 ?
C3 U1 C4 29.9(5) 8_565 8_565 ?
C4 U1 C4 30.3(7) . 8_565 ?
O1 U1 C1 84.5(6) . 8_565 ?
C3 U1 C1 78.5(5) . 8_565 ?
C3 U1 C1 57.7(5) 8_565 8_565 ?
C4 U1 C1 83.2(5) . 8_565 ?
C4 U1 C1 75.4(5) 8_565 8_565 ?
O1 U1 C1 84.5(6) . . ?
C3 U1 C1 57.7(5) . . ?
C3 U1 C1 78.5(5) 8_565 . ?
C4 U1 C1 75.4(5) . . ?
C4 U1 C1 83.2(5) 8_565 . ?
C1 U1 C1 29.9(7) 8_565 . ?
O1 U1 C10 80.1(6) . 8_565 ?
C3 U1 C10 134.7(6) . 8_565 ?
C3 U1 C10 110.4(6) 8_565 8_565 ?
C4 U1 C10 120.0(6) . 8_565 ?
C4 U1 C10 110.9(6) 8_565 8_565 ?
C1 U1 C10 145.4(6) 8_565 8_565 ?
C1 U1 C10 164.5(6) . 8_565 ?
O1 U1 C10 80.1(6) . . ?
C3 U1 C10 110.4(6) . . ?
C3 U1 C10 134.7(6) 8_565 . ?
C4 U1 C10 110.9(6) . . ?
C4 U1 C10 120.0(6) 8_565 . ?
C1 U1 C10 164.5(6) 8_565 . ?
C1 U1 C10 145.4(6) . . ?
C10 U1 C10 31.7(9) 8_565 . ?
O1 U1 C2 100.1(5) . 8_565 ?
C3 U1 C2 89.1(5) . 8_565 ?
C3 U1 C2 30.9(5) 8_565 8_565 ?
C4 U1 C2 78.3(5) . 8_565 ?
C4 U1 C2 57.1(5) 8_565 8_565 ?
C1 U1 C2 30.5(5) 8_565 8_565 ?
C1 U1 C2 58.2(5) . 8_565 ?
C10 U1 C2 123.6(6) 8_565 8_565 ?
C10 U1 C2 155.2(6) . 8_565 ?
O1 U1 C2 100.1(5) . . ?
C3 U1 C2 30.9(5) . . ?
C3 U1 C2 89.1(5) 8_565 . ?
C4 U1 C2 57.1(5) . . ?
C4 U1 C2 78.3(5) 8_565 . ?
C1 U1 C2 58.2(5) 8_565 . ?
C1 U1 C2 30.5(5) . . ?
C10 U1 C2 155.2(6) 8_565 . ?
C10 U1 C2 123.6(6) . . ?
C2 U1 C2 81.0(7) 8_565 . ?
O1 U1 C16 125.5(8) . . ?
C3 U1 C16 90.1(6) . . ?
C3 U1 C16 90.1(6) 8_565 . ?
C4 U1 C16 72.4(7) . . ?
C4 U1 C16 72.4(7) 8_565 . ?
C1 U1 C16 147.0(7) 8_565 . ?
C1 U1 C16 147.0(7) . . ?
C10 U1 C16 47.8(7) 8_565 . ?
C10 U1 C16 47.8(7) . . ?
C2 U1 C16 120.0(5) 8_565 . ?
C2 U1 C16 120.0(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
C1 C1 C2 C3 -2(3) 8_565 . . . ?
U1 C1 C2 C3 -48.5(19) . . . . ?
C1 C1 C2 Si1 -172.7(5) 8_565 . . . ?
U1 C1 C2 Si1 141.0(13) . . . . ?
C1 C1 C2 U1 46.4(13) 8_565 . . . ?
C1 C2 C3 C4 -8(4) . . . . ?
Si1 C2 C3 C4 162.8(19) . . . . ?
U1 C2 C3 C4 -57(2) . . . . ?
C1 C2 C3 U1 49(2) . . . . ?
Si1 C2 C3 U1 -140.0(11) . . . . ?
C2 C3 C4 C4 14(3) . . . 8_565 ?
U1 C3 C4 C4 -43.4(13) . . . 8_565 ?
C2 C3 C4 U1 57(2) . . . . ?
C10 C10 C12 C16 -3.2(19) 8_565 . . . ?
C21 C10 C12 C16 -170(2) . . . . ?
U1 C10 C12 C16 66.7(17) . . . . ?
C10 C10 C12 C13 177(2) 8_565 . . . ?
C21 C10 C12 C13 11(4) . . . . ?
U1 C10 C12 C13 -113(2) . . . . ?
C10 C10 C12 U1 -69.8(5) 8_565 . . . ?
C21 C10 C12 U1 124(2) . . . . ?
C10 C12 C16 C12 5(3) . . . 8_565 ?
C13 C12 C16 C12 -175.1(15) . . . 8_565 ?
U1 C12 C16 C12 69(2) . . . 8_565 ?
C10 C12 C16 C17 166(2) . . . . ?
C13 C12 C16 C17 -15(4) . . . . ?
U1 C12 C16 C17 -131(3) . . . . ?
C10 C12 C16 U1 -63.5(15) . . . . ?
C13 C12 C16 U1 116(2) . . . . ?
C8 C9 Si1 C6 -52.2(17) . . . . ?
C11 C9 Si1 C6 -176.2(14) . . . . ?
C8 C9 Si1 C2 65.4(16) . . . . ?
C11 C9 Si1 C2 -58.6(16) . . . . ?
C8 C9 Si1 C15 -175.9(15) . . . . ?
C11 C9 Si1 C15 60.0(16) . . . . ?
C5 C6 Si1 C9 179.4(15) . . . . ?
C7 C6 Si1 C9 -55.3(17) . . . . ?
C5 C6 Si1 C2 61.8(16) . . . . ?
C7 C6 Si1 C2 -172.9(14) . . . . ?
C5 C6 Si1 C15 -61.9(17) . . . . ?
C7 C6 Si1 C15 63.4(18) . . . . ?

_refine_diff_density_max         3.258
_refine_diff_density_min         -7.252
_refine_diff_density_rms         0.332

_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: SiMe4'
_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_9
_database_code_depnum_ccdc_archive 'CCDC 1450000'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H41.50 N0.50 Na0.50 O Si U0.50'
_chemical_formula_sum            'C22 H41.50 N0.50 Na0.50 O Si U0.50'
_chemical_formula_weight         487.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.7251(2)
_cell_length_b                   18.7626(3)
_cell_length_c                   11.9516(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.2380(10)
_cell_angle_gamma                90
_cell_volume                     2394.99(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5838
_cell_measurement_theta_min      4.1300
_cell_measurement_theta_max      71.4530

_exptl_crystal_description       Plate
_exptl_crystal_colour            'intense brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    10.344
_shelx_estimated_absorpt_T_min   0.182
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   '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            9704
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.714
_diffrn_reflns_theta_max         71.569
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4694
_reflns_number_gt                4318
_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, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0359P)²+1.8726P] 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         4694
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7195(4) 0.7123(2) 0.2755(3) 0.0261(8) Uani 1 1 d . . . . .
H1 H 0.6402 0.6943 0.2466 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8036(4) 0.6557(2) 0.3062(3) 0.0242(8) Uani 1 1 d . . . . .
C3 C 0.9262(4) 0.6583(2) 0.3637(4) 0.0293(9) Uani 1 1 d . . . . .
H3 H 0.9637 0.6124 0.3720 0.035 Uiso 1 1 calc R U . . .
C4 C 1.0046(4) 0.7125(3) 0.4109(3) 0.0298(9) Uani 1 1 d . . . . .
H4 H 1.0760 0.6937 0.4539 0.036 Uiso 1 1 calc R U . . .
C5 C 1.1283(4) 0.7881(3) 0.0593(4) 0.0322(9) Uani 1 1 d . . . . .
C6 C 1.1780(4) 0.8110(3) 0.1671(4) 0.0353(10) Uani 1 1 d . . . . .
C7 C 1.2114(6) 0.7500 0.2339(6) 0.0378(15) Uani 1 2 d S T P . .
C8 C 1.2909(7) 0.7500 0.3428(7) 0.051(2) Uani 1 2 d S T P . .
H8A H 1.2991 0.7012 0.3716 0.076 Uiso 0.5 1 calc R U P . .
H8B H 1.2519 0.7800 0.3970 0.076 Uiso 0.5 1 calc R U P . .
H8C H 1.3740 0.7689 0.3313 0.076 Uiso 0.5 1 calc R U P . .
C9 C 1.2068(6) 0.8866(3) 0.2012(5) 0.0506(13) Uani 1 1 d . . . . .
H9A H 1.2398 0.8879 0.2804 0.076 Uiso 1 1 calc R U . . .
H9B H 1.1301 0.9152 0.1909 0.076 Uiso 1 1 calc R U . . .
H9C H 1.2692 0.9061 0.1546 0.076 Uiso 1 1 calc R U . . .
C10 C 1.0948(5) 0.8338(3) -0.0415(4) 0.0463(13) Uani 1 1 d . . . . .
H10A H 1.0629 0.8037 -0.1048 0.069 Uiso 1 1 calc R U . . .
H10B H 1.1694 0.8594 -0.0612 0.069 Uiso 1 1 calc R U . . .
H10C H 1.0303 0.8681 -0.0247 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6529(7) 0.5806(4) 0.0397(4) 0.0615(18) Uani 1 1 d . . . . .
H11A H 0.5671 0.5784 0.0617 0.092 Uiso 1 1 calc R U . . .
H11B H 0.6549 0.5611 -0.0362 0.092 Uiso 1 1 calc R U . . .
H11C H 0.6812 0.6303 0.0406 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8736(6) 0.5387(3) 0.0885(5) 0.0556(16) Uani 1 1 d . . . . .
H12A H 0.9272 0.5101 0.1420 0.083 Uiso 1 1 calc R U . . .
H12B H 0.9039 0.5880 0.0896 0.083 Uiso 1 1 calc R U . . .
H12C H 0.8757 0.5189 0.0128 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7387(6) 0.5372(3) 0.1216(4) 0.0438(12) Uani 1 1 d . . . . .
H13 H 0.7096 0.4866 0.1151 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5634(4) 0.5669(3) 0.3050(4) 0.0347(10) Uani 1 1 d . . . . .
H14 H 0.5206 0.5998 0.2478 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5408(5) 0.5982(3) 0.4201(5) 0.0506(14) Uani 1 1 d . . . . .
H15A H 0.5829 0.6444 0.4297 0.076 Uiso 1 1 calc R U . . .
H15B H 0.5742 0.5656 0.4795 0.076 Uiso 1 1 calc R U . . .
H15C H 0.4506 0.6045 0.4246 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4978(5) 0.4941(3) 0.2871(6) 0.0524(15) Uani 1 1 d . . . . .
H16A H 0.5125 0.4753 0.2129 0.079 Uiso 1 1 calc R U . . .
H16B H 0.4076 0.4999 0.2917 0.079 Uiso 1 1 calc R U . . .
H16C H 0.5315 0.4607 0.3453 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8295(5) 0.4944(2) 0.3610(4) 0.0345(10) Uani 1 1 d . . . . .
H17 H 0.9189 0.5029 0.3470 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8241(5) 0.5027(3) 0.4881(4) 0.0455(12) Uani 1 1 d . . . . .
H18A H 0.8436 0.5521 0.5099 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8852 0.4707 0.5278 0.068 Uiso 1 1 calc R U . . .
H18C H 0.7399 0.4907 0.5077 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8010(6) 0.4168(3) 0.3261(6) 0.0549(15) Uani 1 1 d . . . . .
H19A H 0.8057 0.4117 0.2450 0.082 Uiso 1 1 calc R U . . .
H19B H 0.7168 0.4040 0.3448 0.082 Uiso 1 1 calc R U . . .
H19C H 0.8625 0.3851 0.3663 0.082 Uiso 1 1 calc R U . . .
C20 C 0.8108(9) 0.8774(4) -0.2579(6) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.8374 0.9211 -0.2939 0.119 Uiso 1 1 calc R U . . .
H20B H 0.8476 0.8759 -0.1798 0.119 Uiso 1 1 calc R U . . .
H20C H 0.7192 0.8769 -0.2594 0.119 Uiso 1 1 calc R U . . .
C21 C 0.8536(8) 0.8138(4) -0.3201(5) 0.0647(18) Uani 1 1 d . . . . .
H21A H 0.8178 0.8156 -0.3994 0.078 Uiso 1 1 calc R U . . .
H21B H 0.9460 0.8143 -0.3190 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4589(13) 0.7500 0.0300(11) 0.147(4) Uani 1 2 d S T P . .
H22A H 0.3856 0.7500 0.0733 0.221 Uiso 1 2 calc R U P . .
H22B H 0.5094 0.7926 0.0485 0.221 Uiso 0.5 1 calc R U P . .
H22C H 0.5094 0.7074 0.0485 0.221 Uiso 0.5 1 calc R U P . .
C23 C 0.4216(13) 0.7500 -0.0786(11) 0.147(4) Uani 1 2 d S T P . .
H23A H 0.3670 0.7923 -0.0921 0.177 Uiso 0.5 1 calc R U P . .
H23B H 0.3670 0.7077 -0.0921 0.177 Uiso 0.5 1 calc R U P . .
C24 C 0.4386(13) 0.7500 -0.2724(12) 0.147(4) Uani 1 2 d S T P . .
H24A H 0.3832 0.7077 -0.2782 0.177 Uiso 0.5 1 calc R U P . .
H24B H 0.3832 0.7923 -0.2782 0.177 Uiso 0.5 1 calc R U P . .
C25 C 0.4957(13) 0.7500 -0.3544(11) 0.147(4) Uani 1 2 d S T P . .
H25A H 0.4367 0.7500 -0.4221 0.221 Uiso 1 2 calc R U P . .
H25B H 0.5485 0.7074 -0.3540 0.221 Uiso 0.5 1 calc R U P . .
H25C H 0.5485 0.7926 -0.3540 0.221 Uiso 0.5 1 calc R U P . .
N1 N 0.8501(5) 0.7500 0.0519(4) 0.0342(12) Uani 1 2 d S T P . .
Na1 Na 0.7174(3) 0.7500 -0.1045(2) 0.0533(9) Uani 1 2 d S T P . .
Si1 Si 0.73458(11) 0.56408(6) 0.27437(9) 0.0264(2) Uani 1 1 d . . . . .
U1 U 0.93988(2) 0.7500 0.19018(2) 0.02174(7) Uani 1 2 d S T P . .
O1 O 0.8144(5) 0.7500 -0.2688(4) 0.0478(13) Uani 1 2 d S T P . .
O2 O 0.5006(6) 0.7500 -0.1614(5) 0.0578(15) Uani 1 2 d S T P . .


_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 C1 1.415(9) 4_575 ?
C1 C2 1.421(6) . ?
C1 U1 2.751(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.427(6) . ?
C2 Si1 1.896(4) . ?
C2 U1 2.750(4) . ?
C3 C4 1.405(6) . ?
C3 U1 2.710(4) . ?
C3 H3 0.9500 . ?
C4 C4 1.408(9) 4_575 ?
C4 U1 2.757(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(6) . ?
C5 C5 1.428(10) 4_575 ?
C5 C10 1.496(6) . ?
C5 U1 2.760(4) . ?
C6 C7 1.422(6) . ?
C6 C9 1.501(7) . ?
C6 U1 2.834(5) . ?
C7 C6 1.422(6) 4_575 ?
C7 C8 1.489(9) . ?
C7 U1 2.911(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.535(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.898(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.535(7) . ?
C14 C16 1.543(7) . ?
C14 Si1 1.905(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.533(7) . ?
C17 C19 1.539(7) . ?
C17 Si1 1.904(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.502(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.425(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.323(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O2 1.360(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.203(18) . ?
C24 O2 1.429(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1 U1 1.835(5) . ?
N1 Na1 2.244(6) . ?
Na1 O1 2.304(6) . ?
Na1 O2 2.362(7) . ?
Na1 U1 4.070(3) . ?
U1 C3 2.710(4) 4_575 ?
U1 C2 2.750(4) 4_575 ?
U1 C1 2.751(4) 4_575 ?
U1 C4 2.757(4) 4_575 ?
U1 C5 2.760(4) 4_575 ?
U1 C6 2.834(5) 4_575 ?
O1 C21 1.425(7) 4_575 ?

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
C1 C1 C2 138.4(2) 4_575 . ?
C1 C1 U1 75.10(9) 4_575 . ?
C2 C1 U1 75.0(2) . . ?
C1 C1 H1 110.8 4_575 . ?
C2 C1 H1 110.8 . . ?
U1 C1 H1 136.6 . . ?
C1 C2 C3 129.4(4) . . ?
C1 C2 Si1 113.5(3) . . ?
C3 C2 Si1 116.9(3) . . ?
C1 C2 U1 75.1(2) . . ?
C3 C2 U1 73.3(2) . . ?
Si1 C2 U1 134.25(19) . . ?
C4 C3 C2 135.1(4) . . ?
C4 C3 U1 77.0(2) . . ?
C2 C3 U1 76.4(2) . . ?
C4 C3 H3 112.4 . . ?
C2 C3 H3 112.4 . . ?
U1 C3 H3 127.1 . . ?
C3 C4 C4 136.4(2) . 4_575 ?
C3 C4 U1 73.2(2) . . ?
C4 C4 U1 75.21(10) 4_575 . ?
C3 C4 H4 111.8 . . ?
C4 C4 H4 111.8 4_575 . ?
U1 C4 H4 137.1 . . ?
C6 C5 C5 107.7(3) . 4_575 ?
C6 C5 C10 127.0(5) . . ?
C5 C5 C10 125.0(3) 4_575 . ?
C6 C5 U1 78.3(3) . . ?
C5 C5 U1 75.00(10) 4_575 . ?
C10 C5 U1 118.1(3) . . ?
C5 C6 C7 108.8(4) . . ?
C5 C6 C9 125.8(5) . . ?
C7 C6 C9 124.9(5) . . ?
C5 C6 U1 72.5(3) . . ?
C7 C6 U1 78.7(3) . . ?
C9 C6 U1 121.3(3) . . ?
C6 C7 C6 107.1(6) 4_575 . ?
C6 C7 C8 125.8(3) 4_575 . ?
C6 C7 C8 125.8(3) . . ?
C6 C7 U1 72.7(3) 4_575 . ?
C6 C7 U1 72.7(3) . . ?
C8 C7 U1 129.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C12 110.7(5) . . ?
C11 C13 Si1 114.4(4) . . ?
C12 C13 Si1 110.4(4) . . ?
C11 C13 H13 107.0 . . ?
C12 C13 H13 107.0 . . ?
Si1 C13 H13 107.0 . . ?
C15 C14 C16 110.8(4) . . ?
C15 C14 Si1 114.6(4) . . ?
C16 C14 Si1 112.6(4) . . ?
C15 C14 H14 106.0 . . ?
C16 C14 H14 106.0 . . ?
Si1 C14 H14 106.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 109.9(4) . . ?
C18 C17 Si1 113.7(3) . . ?
C19 C17 Si1 114.8(4) . . ?
C18 C17 H17 105.9 . . ?
C19 C17 H17 105.9 . . ?
Si1 C17 H17 105.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C20 109.8(5) . . ?
O1 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
O1 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 O2 124.1(13) . . ?
C22 C23 H23A 106.3 . . ?
O2 C23 H23A 106.3 . . ?
C22 C23 H23B 106.3 . . ?
O2 C23 H23B 106.3 . . ?
H23A C23 H23B 106.4 . . ?
C25 C24 O2 121.9(14) . . ?
C25 C24 H24A 106.9 . . ?
O2 C24 H24A 106.9 . . ?
C25 C24 H24B 106.9 . . ?
O2 C24 H24B 106.9 . . ?
H24A C24 H24B 106.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
U1 N1 Na1 172.4(3) . . ?
N1 Na1 O1 114.1(2) . . ?
N1 Na1 O2 140.6(2) . . ?
O1 Na1 O2 105.3(2) . . ?
N1 Na1 U1 3.44(14) . . ?
O1 Na1 U1 117.56(17) . . ?
O2 Na1 U1 137.14(18) . . ?
C2 Si1 C13 113.0(2) . . ?
C2 Si1 C17 109.4(2) . . ?
C13 Si1 C17 106.4(2) . . ?
C2 Si1 C14 107.6(2) . . ?
C13 Si1 C14 107.4(2) . . ?
C17 Si1 C14 113.1(2) . . ?
N1 U1 C3 128.95(14) . 4_575 ?
N1 U1 C3 128.95(14) . . ?
C3 U1 C3 78.88(19) 4_575 . ?
N1 U1 C2 101.23(16) . . ?
C3 U1 C2 87.39(13) 4_575 . ?
C3 U1 C2 30.30(12) . . ?
N1 U1 C2 101.23(15) . 4_575 ?
C3 U1 C2 30.30(12) 4_575 4_575 ?
C3 U1 C2 87.39(13) . 4_575 ?
C2 U1 C2 80.13(18) . 4_575 ?
N1 U1 C1 86.31(18) . 4_575 ?
C3 U1 C1 56.26(12) 4_575 4_575 ?
C3 U1 C1 76.78(13) . 4_575 ?
C2 U1 C1 57.61(13) . 4_575 ?
C2 U1 C1 29.93(12) 4_575 4_575 ?
N1 U1 C1 86.31(19) . . ?
C3 U1 C1 76.78(13) 4_575 . ?
C3 U1 C1 56.26(12) . . ?
C2 U1 C1 29.93(12) . . ?
C2 U1 C1 57.61(13) 4_575 . ?
C1 U1 C1 29.80(18) 4_575 . ?
N1 U1 C4 157.99(16) . 4_575 ?
C3 U1 C4 29.77(13) 4_575 4_575 ?
C3 U1 C4 57.06(14) . 4_575 ?
C2 U1 C4 77.33(13) . 4_575 ?
C2 U1 C4 56.77(12) 4_575 4_575 ?
C1 U1 C4 74.31(12) 4_575 4_575 ?
C1 U1 C4 82.00(12) . 4_575 ?
N1 U1 C4 157.99(16) . . ?
C3 U1 C4 57.06(14) 4_575 . ?
C3 U1 C4 29.76(13) . . ?
C2 U1 C4 56.77(12) . . ?
C2 U1 C4 77.33(13) 4_575 . ?
C1 U1 C4 82.00(12) 4_575 . ?
C1 U1 C4 74.30(12) . . ?
C4 U1 C4 29.6(2) 4_575 . ?
N1 U1 C5 80.86(19) . . ?
C3 U1 C5 111.28(14) 4_575 . ?
C3 U1 C5 133.76(13) . . ?
C2 U1 C5 154.51(13) . . ?
C2 U1 C5 124.72(13) 4_575 . ?
C1 U1 C5 147.35(13) 4_575 . ?
C1 U1 C5 167.17(13) . . ?
C4 U1 C5 110.04(13) 4_575 . ?
C4 U1 C5 118.34(13) . . ?
N1 U1 C5 80.86(19) . 4_575 ?
C3 U1 C5 133.76(13) 4_575 4_575 ?
C3 U1 C5 111.28(14) . 4_575 ?
C2 U1 C5 124.72(13) . 4_575 ?
C2 U1 C5 154.51(13) 4_575 4_575 ?
C1 U1 C5 167.17(13) 4_575 4_575 ?
C1 U1 C5 147.35(13) . 4_575 ?
C4 U1 C5 118.34(13) 4_575 4_575 ?
C4 U1 C5 110.04(13) . 4_575 ?
C5 U1 C5 30.0(2) . 4_575 ?
N1 U1 C6 108.41(19) . 4_575 ?
C3 U1 C6 116.30(14) 4_575 4_575 ?
C3 U1 C6 86.01(14) . 4_575 ?
C2 U1 C6 108.33(13) . 4_575 ?
C2 U1 C6 146.49(13) 4_575 4_575 ?
C1 U1 C6 162.20(13) 4_575 4_575 ?
C1 U1 C6 138.13(13) . 4_575 ?
C4 U1 C6 92.63(13) 4_575 4_575 ?
C4 U1 C6 80.79(13) . 4_575 ?
C5 U1 C6 48.42(14) . 4_575 ?
C5 U1 C6 29.25(13) 4_575 4_575 ?
C21 O1 C21 114.1(7) . 4_575 ?
C21 O1 Na1 122.7(3) . . ?
C21 O1 Na1 122.7(3) 4_575 . ?
C23 O2 C24 114.0(9) . . ?
C23 O2 Na1 116.9(7) . . ?
C24 O2 Na1 129.0(7) . . ?

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 C1 C2 C3 7.6(6) 4_575 . . . ?
U1 C1 C2 C3 52.9(4) . . . . ?
C1 C1 C2 Si1 -177.50(12) 4_575 . . . ?
U1 C1 C2 Si1 -132.2(2) . . . . ?
C1 C1 C2 U1 -45.3(3) 4_575 . . . ?
C1 C2 C3 C4 1.6(8) . . . . ?
Si1 C2 C3 C4 -173.2(4) . . . . ?
U1 C2 C3 C4 55.2(5) . . . . ?
C1 C2 C3 U1 -53.5(4) . . . . ?
Si1 C2 C3 U1 131.7(3) . . . . ?
C2 C3 C4 C4 -9.6(7) . . . 4_575 ?
U1 C3 C4 C4 45.3(3) . . . 4_575 ?
C2 C3 C4 U1 -55.0(5) . . . . ?
C5 C5 C6 C7 1.1(5) 4_575 . . . ?
C10 C5 C6 C7 -172.5(5) . . . . ?
U1 C5 C6 C7 71.1(4) . . . . ?
C5 C5 C6 C9 173.7(4) 4_575 . . . ?
C10 C5 C6 C9 0.1(8) . . . . ?
U1 C5 C6 C9 -116.4(5) . . . . ?
C5 C5 C6 U1 -69.91(11) 4_575 . . . ?
C10 C5 C6 U1 116.4(5) . . . . ?
C5 C6 C7 C6 -1.8(7) . . . 4_575 ?
C9 C6 C7 C6 -174.5(4) . . . 4_575 ?
U1 C6 C7 C6 65.0(5) . . . 4_575 ?
C5 C6 C7 C8 166.1(6) . . . . ?
C9 C6 C7 C8 -6.6(10) . . . . ?
U1 C6 C7 C8 -127.0(7) . . . . ?
C5 C6 C7 U1 -66.9(3) . . . . ?
C9 C6 C7 U1 120.5(5) . . . . ?
C1 C2 Si1 C13 80.7(4) . . . . ?
C3 C2 Si1 C13 -103.6(4) . . . . ?
U1 C2 Si1 C13 -11.1(4) . . . . ?
C1 C2 Si1 C17 -160.8(3) . . . . ?
C3 C2 Si1 C17 14.8(4) . . . . ?
U1 C2 Si1 C17 107.3(3) . . . . ?
C1 C2 Si1 C14 -37.7(3) . . . . ?
C3 C2 Si1 C14 138.0(3) . . . . ?
U1 C2 Si1 C14 -129.5(3) . . . . ?
C11 C13 Si1 C2 -68.0(5) . . . . ?
C12 C13 Si1 C2 57.7(5) . . . . ?
C11 C13 Si1 C17 171.9(4) . . . . ?
C12 C13 Si1 C17 -62.4(4) . . . . ?
C11 C13 Si1 C14 50.5(5) . . . . ?
C12 C13 Si1 C14 176.2(4) . . . . ?
C20 C21 O1 C21 -178.4(4) . . . 4_575 ?
C20 C21 O1 Na1 -5.5(9) . . . . ?
C22 C23 O2 C24 180.000(1) . . . . ?
C22 C23 O2 Na1 0.000(0) . . . . ?
C25 C24 O2 C23 180.000(2) . . . . ?
C25 C24 O2 Na1 0.000(2) . . . . ?

_refine_diff_density_max         1.540
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
_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_10
_database_code_depnum_ccdc_archive 'CCDC 1450001'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H126 N Na1 O6 Si4 U2'
_chemical_formula_sum            'C60 H102 N Na0.50 O3 Si4 U2'
_chemical_formula_weight         1485.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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                   12.3696(4)
_cell_length_b                   13.4214(5)
_cell_length_c                   21.7314(6)
_cell_angle_alpha                98.997(3)
_cell_angle_beta                 99.477(2)
_cell_angle_gamma                109.711(3)
_cell_volume                     3261.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9152
_cell_measurement_theta_min      4.1950
_cell_measurement_theta_max      69.9180

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1477
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    14.900
_shelx_estimated_absorpt_T_min   0.213
_shelx_estimated_absorpt_T_max   0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            19866
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.593
_diffrn_reflns_theta_max         70.167
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             11925
_reflns_number_gt                9505
_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, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'DIRDIFF 2008'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0421P)²+3.8670P] 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         11925
_refine_ls_number_parameters     625
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.017
_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
C1 C -0.1669(6) 0.2120(5) 0.2851(4) 0.0365(15) Uani 1 1 d . . . . .
H1 H -0.2001 0.2661 0.2913 0.044 Uiso 1 1 calc R U . . .
C2 C -0.1140(6) 0.2168(6) 0.2336(4) 0.0420(18) Uani 1 1 d . . . . .
H2 H -0.1265 0.2680 0.2105 0.050 Uiso 1 1 calc R U . . .
C3 C -0.0455(6) 0.1630(6) 0.2077(3) 0.0376(16) Uani 1 1 d . . . . .
H3 H -0.0246 0.1855 0.1706 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0008(6) 0.0847(5) 0.2230(3) 0.0334(14) Uani 1 1 d . . . . .
H4 H 0.0466 0.0709 0.1951 0.040 Uiso 1 1 calc R U . . .
C5 C -0.0078(6) 0.0205(5) 0.2694(3) 0.0305(14) Uani 1 1 d . . . . .
C6 C -0.0704(5) 0.0151(5) 0.3189(3) 0.0275(13) Uani 1 1 d . . . . .
H6 H -0.0591 -0.0358 0.3426 0.033 Uiso 1 1 calc R U . . .
C7 C -0.1436(6) 0.0629(5) 0.3425(3) 0.0290(13) Uani 1 1 d . . . . .
H7 H -0.1744 0.0305 0.3749 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1846(6) 0.1463(5) 0.3316(3) 0.0319(14) Uani 1 1 d . . . . .
C9 C 0.2549(7) 0.2577(6) 0.4266(3) 0.0379(16) Uani 1 1 d . . . . .
C10 C 0.1616(9) 0.1787(7) 0.4443(4) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.0870(7) 0.2288(7) 0.4646(3) 0.0460(19) Uani 1 1 d . . . . .
C12 C 0.0874(9) 0.4252(9) 0.4844(4) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.0139 0.3912 0.4974 0.093 Uiso 1 1 calc R U . . .
H12B H 0.0719 0.4604 0.4495 0.093 Uiso 1 1 calc R U . . .
H12C H 0.1458 0.4797 0.5210 0.093 Uiso 1 1 calc R U . . .
C13 C 0.1348(6) 0.3392(6) 0.4618(3) 0.0366(15) Uani 1 1 d . . . . .
C14 C 0.2378(6) 0.3564(6) 0.4395(3) 0.0330(14) Uani 1 1 d . . . . .
C15 C 0.3264(7) 0.4657(7) 0.4382(4) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.3906 0.4552 0.4204 0.076 Uiso 1 1 calc R U . . .
H15B H 0.3587 0.5109 0.4819 0.076 Uiso 1 1 calc R U . . .
H15C H 0.2873 0.5019 0.4115 0.076 Uiso 1 1 calc R U . . .
C16A C 0.1797(19) 0.0711(15) 0.4441(9) 0.050(3) Uani 0.534(18) 1 d . . P A 3
H16A H 0.2440 0.0701 0.4234 0.075 Uiso 0.534(18) 1 calc R U P A 3
H16B H 0.1068 0.0104 0.4206 0.075 Uiso 0.534(18) 1 calc R U P A 3
H16C H 0.1998 0.0640 0.4884 0.075 Uiso 0.534(18) 1 calc R U P A 3
C17A C -0.0164(18) 0.2015(16) 0.4992(9) 0.050(3) Uani 0.534(18) 1 d . . P A 3
H17A H -0.0438 0.2622 0.5045 0.075 Uiso 0.534(18) 1 calc R U P A 3
H17B H 0.0110 0.1895 0.5413 0.075 Uiso 0.534(18) 1 calc R U P A 3
H17C H -0.0816 0.1356 0.4735 0.075 Uiso 0.534(18) 1 calc R U P A 3
C16B C 0.131(2) 0.0633(17) 0.4581(10) 0.050(3) Uani 0.466(18) 1 d . . P A 4
H16D H 0.1843 0.0306 0.4431 0.075 Uiso 0.466(18) 1 calc R U P A 4
H16E H 0.0491 0.0178 0.4357 0.075 Uiso 0.466(18) 1 calc R U P A 4
H16F H 0.1396 0.0690 0.5043 0.075 Uiso 0.466(18) 1 calc R U P A 4
C17B C 0.001(2) 0.1617(18) 0.4955(10) 0.050(3) Uani 0.466(18) 1 d . . P A 4
H17D H -0.0487 0.2009 0.5089 0.075 Uiso 0.466(18) 1 calc R U P A 4
H17E H 0.0426 0.1465 0.5331 0.075 Uiso 0.466(18) 1 calc R U P A 4
H17F H -0.0495 0.0930 0.4650 0.075 Uiso 0.466(18) 1 calc R U P A 4
C18 C -0.4406(7) 0.1272(10) 0.3095(5) 0.070(3) Uani 1 1 d . . . . .
H18A H -0.4625 0.0538 0.2834 0.106 Uiso 1 1 calc R U . . .
H18B H -0.4265 0.1796 0.2821 0.106 Uiso 1 1 calc R U . . .
H18C H -0.5049 0.1304 0.3298 0.106 Uiso 1 1 calc R U . . .
C19 C -0.3437(9) 0.0628(9) 0.4258(6) 0.076(3) Uani 1 1 d . . . . .
H19A H -0.3641 -0.0114 0.4012 0.113 Uiso 1 1 calc R U . . .
H19B H -0.4116 0.0680 0.4419 0.113 Uiso 1 1 calc R U . . .
H19C H -0.2765 0.0804 0.4621 0.113 Uiso 1 1 calc R U . . .
C20 C -0.2650(9) 0.2996(8) 0.4210(5) 0.066(3) Uani 1 1 d . . . . .
H20A H -0.1933 0.3189 0.4546 0.099 Uiso 1 1 calc R U . . .
H20B H -0.3302 0.3019 0.4408 0.099 Uiso 1 1 calc R U . . .
H20C H -0.2515 0.3514 0.3933 0.099 Uiso 1 1 calc R U . . .
C21 C 0.2115(8) -0.0231(8) 0.2399(6) 0.066(3) Uani 1 1 d . . . . .
H21A H 0.2434 -0.0802 0.2314 0.099 Uiso 1 1 calc R U . . .
H21B H 0.2626 0.0319 0.2784 0.099 Uiso 1 1 calc R U . . .
H21C H 0.2084 0.0109 0.2033 0.099 Uiso 1 1 calc R U . . .
C22 C 0.0630(11) -0.1652(8) 0.3145(5) 0.072(3) Uani 1 1 d . . . . .
H22A H 0.0990 -0.2177 0.3019 0.109 Uiso 1 1 calc R U . . .
H22B H -0.0175 -0.2040 0.3182 0.109 Uiso 1 1 calc R U . . .
H22C H 0.1101 -0.1165 0.3558 0.109 Uiso 1 1 calc R U . . .
C23 C -0.0401(9) -0.1822(7) 0.1772(5) 0.065(3) Uani 1 1 d . . . . .
H23A H -0.0097 -0.2396 0.1659 0.098 Uiso 1 1 calc R U . . .
H23B H -0.0420 -0.1436 0.1426 0.098 Uiso 1 1 calc R U . . .
H23C H -0.1201 -0.2147 0.1835 0.098 Uiso 1 1 calc R U . . .
C25 C 0.4521(6) 0.5631(5) 0.2155(3) 0.0297(13) Uani 1 1 d . . . . .
H25 H 0.5014 0.6366 0.2195 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3668(6) 0.5232(5) 0.1573(3) 0.0318(14) Uani 1 1 d . . . . .
H26 H 0.3773 0.5757 0.1318 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2688(6) 0.4257(6) 0.1260(4) 0.0360(15) Uani 1 1 d . . . . .
C28 C 0.2237(6) 0.3248(6) 0.1452(4) 0.0369(15) Uani 1 1 d . . . . .
H28 H 0.1496 0.2773 0.1183 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2632(6) 0.2798(5) 0.1944(4) 0.0361(16) Uani 1 1 d . . . . .
H29 H 0.2173 0.2047 0.1880 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3521(7) 0.3174(6) 0.2498(4) 0.0388(16) Uani 1 1 d . . . . .
H30 H 0.3534 0.2611 0.2711 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4420(6) 0.4190(6) 0.2829(4) 0.0371(16) Uani 1 1 d . . . . .
H31 H 0.4827 0.4159 0.3232 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4857(6) 0.5247(6) 0.2699(3) 0.0341(15) Uani 1 1 d . . . . .
C33 C 0.2589(10) 0.5373(9) 0.0097(4) 0.067(3) Uani 1 1 d . . . . .
H33A H 0.2179 0.5242 -0.0351 0.100 Uiso 1 1 calc R U . . .
H33B H 0.3435 0.5555 0.0126 0.100 Uiso 1 1 calc R U . . .
H33C H 0.2469 0.5977 0.0354 0.100 Uiso 1 1 calc R U . . .
C34 C 0.2340(12) 0.3035(10) -0.0074(5) 0.088(4) Uani 1 1 d . . . . .
H34A H 0.1987 0.2925 -0.0530 0.132 Uiso 1 1 calc R U . . .
H34B H 0.2021 0.2355 0.0063 0.132 Uiso 1 1 calc R U . . .
H34C H 0.3199 0.3259 -0.0008 0.132 Uiso 1 1 calc R U . . .
C35 C 0.0335(8) 0.3674(9) 0.0243(5) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.0018 0.3615 -0.0210 0.109 Uiso 1 1 calc R U . . .
H35B H 0.0126 0.4210 0.0508 0.109 Uiso 1 1 calc R U . . .
H35C H 0.0000 0.2966 0.0348 0.109 Uiso 1 1 calc R U . . .
C37A C 0.685(3) 0.757(2) 0.3151(16) 0.081(3) Uani 0.607(15) 1 d . . P B 1
H37A H 0.6217 0.7839 0.3050 0.121 Uiso 0.607(15) 1 calc R U P B 1
H37B H 0.7228 0.7536 0.2788 0.121 Uiso 0.607(15) 1 calc R U P B 1
H37C H 0.7444 0.8063 0.3532 0.121 Uiso 0.607(15) 1 calc R U P B 1
C36A C 0.5922(15) 0.6734(17) 0.4108(10) 0.081(3) Uani 0.607(15) 1 d . . P B 1
H36A H 0.5386 0.7121 0.4030 0.121 Uiso 0.607(15) 1 calc R U P B 1
H36B H 0.6664 0.7233 0.4404 0.121 Uiso 0.607(15) 1 calc R U P B 1
H36C H 0.5554 0.6125 0.4298 0.121 Uiso 0.607(15) 1 calc R U P B 1
C38A C 0.7221(16) 0.5492(16) 0.3517(11) 0.081(3) Uani 0.607(15) 1 d . . P B 1
H38A H 0.6764 0.4779 0.3584 0.121 Uiso 0.607(15) 1 calc R U P B 1
H38B H 0.7813 0.5925 0.3912 0.121 Uiso 0.607(15) 1 calc R U P B 1
H38C H 0.7617 0.5395 0.3170 0.121 Uiso 0.607(15) 1 calc R U P B 1
C37B C 0.702(4) 0.738(4) 0.303(2) 0.081(3) Uani 0.393(15) 1 d . . P B 2
H37D H 0.6917 0.7176 0.2560 0.121 Uiso 0.393(15) 1 calc R U P B 2
H37E H 0.7857 0.7659 0.3236 0.121 Uiso 0.393(15) 1 calc R U P B 2
H37F H 0.6690 0.7939 0.3127 0.121 Uiso 0.393(15) 1 calc R U P B 2
C36B C 0.615(2) 0.604(3) 0.4061(15) 0.081(3) Uani 0.393(15) 1 d . . P B 2
H36D H 0.5675 0.5285 0.4047 0.121 Uiso 0.393(15) 1 calc R U P B 2
H36E H 0.5789 0.6522 0.4248 0.121 Uiso 0.393(15) 1 calc R U P B 2
H36F H 0.6950 0.6231 0.4324 0.121 Uiso 0.393(15) 1 calc R U P B 2
C38B C 0.741(2) 0.562(3) 0.3094(17) 0.081(3) Uani 0.393(15) 1 d . . P B 2
H38D H 0.7485 0.5668 0.2656 0.121 Uiso 0.393(15) 1 calc R U P B 2
H38E H 0.7169 0.4856 0.3124 0.121 Uiso 0.393(15) 1 calc R U P B 2
H38F H 0.8176 0.6043 0.3394 0.121 Uiso 0.393(15) 1 calc R U P B 2
C39A C 0.322(3) 0.717(2) 0.3867(12) 0.053(3) Uani 0.410(19) 1 d . . P C 5
H39A H 0.2914 0.6919 0.4226 0.079 Uiso 0.410(19) 1 calc R U P C 5
H39B H 0.3385 0.7948 0.3920 0.079 Uiso 0.410(19) 1 calc R U P C 5
H39C H 0.3954 0.7039 0.3858 0.079 Uiso 0.410(19) 1 calc R U P C 5
C43A C 0.050(3) 0.547(2) 0.3541(12) 0.053(3) Uani 0.410(19) 1 d . . P C 5
H43A H -0.0303 0.4946 0.3354 0.079 Uiso 0.410(19) 1 calc R U P C 5
H43B H 0.0477 0.6123 0.3803 0.079 Uiso 0.410(19) 1 calc R U P C 5
H43C H 0.0941 0.5146 0.3811 0.079 Uiso 0.410(19) 1 calc R U P C 5
C39B C 0.2702(19) 0.6946(14) 0.3968(8) 0.053(3) Uani 0.590(19) 1 d . . P C 6
H39D H 0.2149 0.6466 0.4168 0.079 Uiso 0.590(19) 1 calc R U P C 6
H39E H 0.2720 0.7687 0.4089 0.079 Uiso 0.590(19) 1 calc R U P C 6
H39F H 0.3494 0.6943 0.4115 0.079 Uiso 0.590(19) 1 calc R U P C 6
C43B C 0.012(2) 0.5231(15) 0.3282(9) 0.053(3) Uani 0.590(19) 1 d . . P C 6
H43D H -0.0563 0.4751 0.2939 0.079 Uiso 0.590(19) 1 calc R U P C 6
H43E H -0.0094 0.5782 0.3530 0.079 Uiso 0.590(19) 1 calc R U P C 6
H43F H 0.0360 0.4803 0.3564 0.079 Uiso 0.590(19) 1 calc R U P C 6
C40 C 0.3874(8) 0.7824(7) 0.2783(7) 0.078(4) Uani 1 1 d . . . . .
H40A H 0.3986 0.7912 0.2356 0.116 Uiso 1 1 calc R U . . .
H40B H 0.4532 0.7673 0.3012 0.116 Uiso 1 1 calc R U . . .
H40C H 0.3846 0.8493 0.3024 0.116 Uiso 1 1 calc R U . . .
C41 C 0.1854(10) 0.6621(8) 0.1505(5) 0.063(3) Uani 1 1 d . . . . .
H41A H 0.2644 0.7124 0.1510 0.095 Uiso 1 1 calc R U . . .
H41B H 0.1278 0.6959 0.1403 0.095 Uiso 1 1 calc R U . . .
H41C H 0.1647 0.5950 0.1180 0.095 Uiso 1 1 calc R U . . .
C42 C -0.0325(8) 0.5014(8) 0.1870(7) 0.080(4) Uani 1 1 d . . . . .
H42A H -0.0866 0.4594 0.2100 0.120 Uiso 1 1 calc R U . . .
H42B H -0.0230 0.4518 0.1520 0.120 Uiso 1 1 calc R U . . .
H42C H -0.0647 0.5512 0.1695 0.120 Uiso 1 1 calc R U . . .
C44 C 0.2298(9) 0.6538(6) 0.3230(4) 0.047(2) Uani 1 1 d . . . . .
C45 C 0.2732(7) 0.6893(6) 0.2719(4) 0.0451(19) Uani 1 1 d . . . . .
C46 C 0.1842(7) 0.6357(6) 0.2158(4) 0.0414(17) Uani 1 1 d . . . . .
C47 C 0.0857(7) 0.5657(6) 0.2325(5) 0.047(2) Uani 1 1 d . . . . .
C48 C 0.1139(8) 0.5789(7) 0.2991(4) 0.051(2) Uani 1 1 d . . . . .
C49A C 0.7982(15) 0.085(2) 0.0475(8) 0.064(2) Uani 0.66(3) 1 d . U P D 7
H49A H 0.7755 0.0517 0.0833 0.076 Uiso 0.66(3) 1 calc R U P D 7
H49B H 0.8328 0.1653 0.0635 0.076 Uiso 0.66(3) 1 calc R U P D 7
C50A C 0.8872(9) 0.0449(9) 0.0217(5) 0.064(2) Uani 0.66(3) 1 d . U P D 7
H50A H 0.9694 0.0957 0.0414 0.076 Uiso 0.66(3) 1 calc R U P D 7
H50B H 0.8780 -0.0283 0.0287 0.076 Uiso 0.66(3) 1 calc R U P D 7
C49B C 0.783(3) 0.025(4) 0.0433(16) 0.064(2) Uani 0.34(3) 1 d . U P D 8
H49C H 0.8000 0.0701 0.0871 0.076 Uiso 0.34(3) 1 calc R U P D 8
H49D H 0.7471 -0.0522 0.0443 0.076 Uiso 0.34(3) 1 calc R U P D 8
C50B C 0.8872(9) 0.0449(9) 0.0217(5) 0.064(2) Uani 0.34(3) 1 d . U P D 8
H50C H 0.9195 -0.0119 0.0280 0.076 Uiso 0.34(3) 1 calc R U P D 8
H50D H 0.9475 0.1166 0.0452 0.076 Uiso 0.34(3) 1 calc R U P D 8
C51 C 0.8533(10) 0.0424(11) -0.0488(6) 0.080(3) Uani 1 1 d . . . . .
H51A H 0.8296 -0.0321 -0.0751 0.096 Uiso 1 1 calc R U . D 7
H51B H 0.9202 0.0917 -0.0624 0.096 Uiso 1 1 calc R U . D 7
C52 C 0.7504(8) 0.0803(9) -0.0560(5) 0.061(2) Uani 1 1 d . . . . .
H52A H 0.7780 0.1593 -0.0540 0.073 Uiso 1 1 calc R U . . .
H52B H 0.6923 0.0410 -0.0971 0.073 Uiso 1 1 calc R U . . .
C53A C 0.474(3) 0.1848(17) -0.0850(10) 0.071(2) Uani 0.68(6) 1 d . U P E 9
H53A H 0.5526 0.2273 -0.0908 0.085 Uiso 0.68(6) 1 calc R U P E 9
H53B H 0.4654 0.2182 -0.0429 0.085 Uiso 0.68(6) 1 calc R U P E 9
C54A C 0.3793(11) 0.1840(9) -0.1375(5) 0.071(2) Uani 0.68(6) 1 d . U P E 9
H54A H 0.3093 0.1854 -0.1214 0.085 Uiso 0.68(6) 1 calc R U P E 9
H54B H 0.4081 0.2473 -0.1568 0.085 Uiso 0.68(6) 1 calc R U P E 9
C53B C 0.426(7) 0.174(4) -0.076(2) 0.071(2) Uani 0.32(6) 1 d . U P E 10
H53C H 0.3653 0.1613 -0.0504 0.085 Uiso 0.32(6) 1 calc R U P E 10
H53D H 0.4948 0.2399 -0.0531 0.085 Uiso 0.32(6) 1 calc R U P E 10
C54B C 0.3793(11) 0.1840(9) -0.1375(5) 0.071(2) Uani 0.32(6) 1 d . U P E 10
H54C H 0.4379 0.2444 -0.1494 0.085 Uiso 0.32(6) 1 calc R U P E 10
H54D H 0.3072 0.2007 -0.1373 0.085 Uiso 0.32(6) 1 calc R U P E 10
C55 C 0.3507(9) 0.0816(9) -0.1843(5) 0.066(3) Uani 1 1 d . . . . .
H55A H 0.3703 0.0962 -0.2252 0.080 Uiso 1 1 calc R U . E 9
H55B H 0.2656 0.0362 -0.1928 0.080 Uiso 1 1 calc R U . E 9
C56 C 0.4238(10) 0.0270(8) -0.1544(4) 0.063(3) Uani 1 1 d . . . . .
H56A H 0.3770 -0.0516 -0.1611 0.075 Uiso 1 1 calc R U . . .
H56B H 0.4929 0.0355 -0.1734 0.075 Uiso 1 1 calc R U . . .
C57 C 0.3617(9) 0.2414(11) 0.4096(4) 0.082(4) Uani 1 1 d . . . . .
H57A H 0.3498 0.1642 0.4031 0.123 Uiso 1 1 calc R U . . .
H57B H 0.4314 0.2837 0.4445 0.123 Uiso 1 1 calc R U . . .
H57C H 0.3737 0.2657 0.3701 0.123 Uiso 1 1 calc R U . . .
C58 C 0.6544(8) 0.2516(8) 0.0972(6) 0.073(3) Uani 1 1 d . . . . .
H58A H 0.6834 0.2742 0.0598 0.088 Uiso 1 1 calc R U . D 7
H58B H 0.7110 0.2258 0.1212 0.088 Uiso 1 1 calc R U . D 7
C59A C 0.4601(11) 0.2050(9) 0.1043(7) 0.090(3) Uani 0.66(3) 1 d . U P D 7
H59A H 0.4387 0.1688 0.1393 0.108 Uiso 0.66(3) 1 calc R U P D 7
H59B H 0.3872 0.1894 0.0715 0.108 Uiso 0.66(3) 1 calc R U P D 7
C60A C 0.524(3) 0.326(2) 0.1299(15) 0.090(3) Uani 0.66(3) 1 d . U P D 7
H60A H 0.5011 0.3657 0.0988 0.108 Uiso 0.66(3) 1 calc R U P D 7
H60B H 0.5046 0.3494 0.1708 0.108 Uiso 0.66(3) 1 calc R U P D 7
C61A C 0.6424(10) 0.3440(9) 0.1392(7) 0.090(3) Uani 0.66(3) 1 d . U P D 7
H61A H 0.6762 0.3487 0.1847 0.108 Uiso 0.66(3) 1 calc R U P D 7
H61B H 0.6850 0.4131 0.1281 0.108 Uiso 0.66(3) 1 calc R U P D 7
C59B C 0.4601(11) 0.2050(9) 0.1043(7) 0.090(3) Uani 0.34(3) 1 d . U P D 8
H59C H 0.4541 0.1853 0.1460 0.108 Uiso 0.34(3) 1 calc R U P D 8
H59D H 0.3806 0.1759 0.0752 0.108 Uiso 0.34(3) 1 calc R U P D 8
C60B C 0.523(6) 0.334(5) 0.113(3) 0.090(3) Uani 0.34(3) 1 d . U P D 8
H60C H 0.5148 0.3557 0.0714 0.108 Uiso 0.34(3) 1 calc R U P D 8
H60D H 0.4929 0.3751 0.1431 0.108 Uiso 0.34(3) 1 calc R U P D 8
C61B C 0.6424(10) 0.3440(9) 0.1392(7) 0.090(3) Uani 0.34(3) 1 d . U P D 8
H61C H 0.6530 0.3373 0.1844 0.108 Uiso 0.34(3) 1 calc R U P D 8
H61D H 0.7004 0.4144 0.1369 0.108 Uiso 0.34(3) 1 calc R U P D 8
N1 N 0.1512(5) 0.3711(4) 0.3069(3) 0.0313(12) Uani 1 1 d . . . . .
O1 O 0.4617(6) 0.0770(5) -0.0875(3) 0.0507(14) Uani 1 1 d . . . . .
O2 O 0.7001(5) 0.0556(6) -0.0030(3) 0.0536(15) Uani 1 1 d . . . . .
O3 O 0.5403(5) 0.1680(5) 0.0768(3) 0.0463(13) Uani 1 1 d . . . . .
Na1 Na 0.5000 0.0000 0.0000 0.0331(8) Uani 1 2 d S . P D .
Si1 Si 0.05847(18) -0.08445(16) 0.25289(11) 0.0402(5) Uani 1 1 d . . . . .
Si2 Si -0.30315(18) 0.16124(18) 0.37282(11) 0.0437(5) Uani 1 1 d . . . . .
Si3 Si 0.62383(18) 0.61877(18) 0.33059(11) 0.0444(5) Uani 1 1 d . . . . .
Si4 Si 0.1983(2) 0.41161(19) 0.04062(10) 0.0471(5) Uani 1 1 d . . . . .
U1 U 0.05698(2) 0.23349(2) 0.33450(2) 0.02357(6) Uani 1 1 d . . . . .
U2 U 0.24582(2) 0.46629(2) 0.25322(2) 0.02487(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(11) . ?
C1 C8 1.438(10) . ?
C1 U1 2.700(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(11) . ?
C2 U1 2.707(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(10) . ?
C3 U1 2.706(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(9) . ?
C4 U1 2.706(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(9) . ?
C5 Si1 1.872(7) . ?
C5 U1 2.762(6) . ?
C6 C7 1.391(9) . ?
C6 U1 2.755(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(9) . ?
C7 U1 2.804(6) . ?
C7 H7 0.9500 . ?
C8 Si2 1.889(7) . ?
C8 U1 2.804(6) . ?
C9 C14 1.404(10) . ?
C9 C10 1.432(12) . ?
C9 C57 1.504(11) . ?
C9 U1 2.784(7) . ?
C10 C11 1.399(13) . ?
C10 C16A 1.53(2) . ?
C10 C16B 1.56(2) . ?
C10 U1 2.842(7) . ?
C11 C13 1.415(11) . ?
C11 C17B 1.48(2) . ?
C11 C17A 1.56(2) . ?
C11 U1 2.804(7) . ?
C12 C13 1.513(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.397(10) . ?
C13 U1 2.751(7) . ?
C14 C15 1.514(10) . ?
C14 U1 2.754(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 Si2 1.872(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si2 1.883(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si2 1.846(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si1 1.881(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si1 1.854(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si1 1.871(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.402(9) . ?
C25 C32 1.417(9) . ?
C25 U2 2.768(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.424(10) . ?
C26 U2 2.815(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.436(10) . ?
C27 Si4 1.867(8) . ?
C27 U2 2.813(7) . ?
C28 C29 1.405(10) . ?
C28 U2 2.689(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(11) . ?
C29 U2 2.719(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.421(11) . ?
C30 U2 2.735(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.430(10) . ?
C31 U2 2.713(7) . ?
C31 H31 0.9500 . ?
C32 Si3 1.881(7) . ?
C32 U2 2.745(7) . ?
C33 Si4 1.878(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si4 1.871(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si4 1.875(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37A Si3 1.86(3) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C36A Si3 1.94(2) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C38A Si3 1.810(19) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C37B Si3 1.82(5) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C36B Si3 1.70(3) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C38B Si3 1.94(3) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A C44 1.55(3) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C43A C48 1.57(3) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C39B C44 1.548(18) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C43B C48 1.52(2) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C40 C45 1.505(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.517(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.504(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.392(12) . ?
C44 C48 1.399(13) . ?
C44 U2 2.814(7) . ?
C45 C46 1.403(11) . ?
C45 U2 2.851(7) . ?
C46 C47 1.406(11) . ?
C46 U2 2.820(7) . ?
C47 C48 1.400(13) . ?
C47 U2 2.754(7) . ?
C48 U2 2.769(7) . ?
C49A O2 1.392(16) . ?
C49A C50A 1.527(19) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A C51 1.512(15) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C49B O2 1.52(3) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C51 C52 1.516(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O2 1.427(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53A O1 1.396(19) . ?
C53A C54A 1.49(2) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55 1.471(14) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C53B O1 1.50(5) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C55 C56 1.478(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O1 1.429(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O3 1.420(11) . ?
C58 C61A 1.486(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59A O3 1.422(12) . ?
C59A C60A 1.50(3) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.38(3) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
N1 U1 2.063(5) . ?
N1 U2 2.066(5) . ?
O1 Na1 2.356(5) . ?
O2 Na1 2.347(5) . ?
O3 Na1 2.431(5) . ?
Na1 O2 2.347(5) 2_655 ?
Na1 O1 2.356(5) 2_655 ?
Na1 O3 2.431(5) 2_655 ?

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 C8 136.5(6) . . ?
C2 C1 U1 75.4(4) . . ?
C8 C1 U1 78.9(4) . . ?
C2 C1 H1 111.7 . . ?
C8 C1 H1 111.7 . . ?
U1 C1 H1 126.9 . . ?
C1 C2 C3 134.5(7) . . ?
C1 C2 U1 74.9(4) . . ?
C3 C2 U1 74.8(4) . . ?
C1 C2 H2 112.7 . . ?
C3 C2 H2 112.7 . . ?
U1 C2 H2 132.6 . . ?
C4 C3 C2 136.0(7) . . ?
C4 C3 U1 75.0(4) . . ?
C2 C3 U1 74.9(4) . . ?
C4 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
U1 C3 H3 133.9 . . ?
C3 C4 C5 136.6(7) . . ?
C3 C4 U1 75.0(4) . . ?
C5 C4 U1 77.1(4) . . ?
C3 C4 H4 111.7 . . ?
C5 C4 H4 111.7 . . ?
U1 C4 H4 130.7 . . ?
C4 C5 C6 129.6(6) . . ?
C4 C5 Si1 112.3(5) . . ?
C6 C5 Si1 117.4(5) . . ?
C4 C5 U1 72.8(4) . . ?
C6 C5 U1 74.8(3) . . ?
Si1 C5 U1 140.0(3) . . ?
C7 C6 C5 138.2(6) . . ?
C7 C6 U1 77.5(3) . . ?
C5 C6 U1 75.4(4) . . ?
C7 C6 H6 110.9 . . ?
C5 C6 H6 110.9 . . ?
U1 C6 H6 131.2 . . ?
C6 C7 C8 137.5(6) . . ?
C6 C7 U1 73.6(3) . . ?
C8 C7 U1 75.4(4) . . ?
C6 C7 H7 111.2 . . ?
C8 C7 H7 111.2 . . ?
U1 C7 H7 137.6 . . ?
C7 C8 C1 130.4(6) . . ?
C7 C8 Si2 117.0(5) . . ?
C1 C8 Si2 111.5(5) . . ?
C7 C8 U1 75.4(4) . . ?
C1 C8 U1 70.9(4) . . ?
Si2 C8 U1 144.4(3) . . ?
C14 C9 C10 106.8(7) . . ?
C14 C9 C57 126.8(9) . . ?
C10 C9 C57 125.5(8) . . ?
C14 C9 U1 74.1(4) . . ?
C10 C9 U1 77.5(4) . . ?
C57 C9 U1 122.7(5) . . ?
C11 C10 C9 108.3(7) . . ?
C11 C10 C16A 138.0(11) . . ?
C9 C10 C16A 113.1(11) . . ?
C11 C10 C16B 111.6(12) . . ?
C9 C10 C16B 139.0(12) . . ?
C11 C10 U1 74.2(4) . . ?
C9 C10 U1 73.0(4) . . ?
C16A C10 U1 124.7(8) . . ?
C16B C10 U1 126.7(9) . . ?
C10 C11 C13 107.7(7) . . ?
C10 C11 C17B 113.2(12) . . ?
C13 C11 C17B 137.3(12) . . ?
C10 C11 C17A 137.2(10) . . ?
C13 C11 C17A 114.0(10) . . ?
C10 C11 U1 77.2(4) . . ?
C13 C11 U1 73.2(4) . . ?
C17B C11 U1 127.3(9) . . ?
C17A C11 U1 123.5(8) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 108.2(7) . . ?
C14 C13 C12 126.2(8) . . ?
C11 C13 C12 125.4(8) . . ?
C14 C13 U1 75.4(4) . . ?
C11 C13 U1 77.4(4) . . ?
C12 C13 U1 117.5(5) . . ?
C13 C14 C9 109.0(7) . . ?
C13 C14 C15 125.8(7) . . ?
C9 C14 C15 124.7(7) . . ?
C13 C14 U1 75.2(4) . . ?
C9 C14 U1 76.5(4) . . ?
C15 C14 U1 121.4(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16A H16A 109.5 . . ?
C10 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C10 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11 C17A H17A 109.5 . . ?
C11 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C11 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C10 C16B H16D 109.5 . . ?
C10 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C10 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C11 C17B H17D 109.5 . . ?
C11 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C11 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C32 138.0(6) . . ?
C26 C25 U2 77.3(4) . . ?
C32 C25 U2 74.2(4) . . ?
C26 C25 H25 111.0 . . ?
C32 C25 H25 111.0 . . ?
U2 C25 H25 133.2 . . ?
C25 C26 C27 137.4(7) . . ?
C25 C26 U2 73.6(4) . . ?
C27 C26 U2 75.3(4) . . ?
C25 C26 H26 111.3 . . ?
C27 C26 H26 111.3 . . ?
U2 C26 H26 137.5 . . ?
C26 C27 C28 130.5(7) . . ?
C26 C27 Si4 117.7(5) . . ?
C28 C27 Si4 110.9(5) . . ?
C26 C27 U2 75.4(4) . . ?
C28 C27 U2 70.1(4) . . ?
Si4 C27 U2 144.8(3) . . ?
C29 C28 C27 135.2(7) . . ?
C29 C28 U2 76.1(4) . . ?
C27 C28 U2 79.7(4) . . ?
C29 C28 H28 112.4 . . ?
C27 C28 H28 112.4 . . ?
U2 C28 H28 123.2 . . ?
C30 C29 C28 136.0(7) . . ?
C30 C29 U2 76.0(4) . . ?
C28 C29 U2 73.7(4) . . ?
C30 C29 H29 112.0 . . ?
C28 C29 H29 112.0 . . ?
U2 C29 H29 134.2 . . ?
C29 C30 C31 136.2(7) . . ?
C29 C30 U2 74.7(4) . . ?
C31 C30 U2 74.0(4) . . ?
C29 C30 H30 111.9 . . ?
C31 C30 H30 111.9 . . ?
U2 C30 H30 136.3 . . ?
C30 C31 C32 135.1(7) . . ?
C30 C31 U2 75.8(4) . . ?
C32 C31 U2 76.1(4) . . ?
C30 C31 H31 112.4 . . ?
C32 C31 H31 112.4 . . ?
U2 C31 H31 129.6 . . ?
C25 C32 C31 130.5(7) . . ?
C25 C32 Si3 116.5(5) . . ?
C31 C32 Si3 112.3(5) . . ?
C25 C32 U2 76.0(4) . . ?
C31 C32 U2 73.6(4) . . ?
Si3 C32 U2 138.1(4) . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C37A H37A 109.5 . . ?
Si3 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
Si3 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
Si3 C36A H36A 109.5 . . ?
Si3 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
Si3 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
Si3 C38A H38A 109.5 . . ?
Si3 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
Si3 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
Si3 C37B H37D 109.5 . . ?
Si3 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
Si3 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
Si3 C36B H36D 109.5 . . ?
Si3 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
Si3 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
Si3 C38B H38D 109.5 . . ?
Si3 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
Si3 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C44 C39A H39A 109.5 . . ?
C44 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C44 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C48 C43A H43A 109.5 . . ?
C48 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C48 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C44 C39B H39D 109.5 . . ?
C44 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C44 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C48 C43B H43D 109.5 . . ?
C48 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C48 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C45 C40 H40A 109.5 . . ?
C45 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C45 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 H41A 109.5 . . ?
C46 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C46 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 H42A 109.5 . . ?
C47 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C47 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C44 C48 108.2(7) . . ?
C45 C44 C39A 109.7(13) . . ?
C48 C44 C39A 141.9(13) . . ?
C45 C44 C39B 134.3(11) . . ?
C48 C44 C39B 116.0(11) . . ?
C45 C44 U2 77.3(4) . . ?
C48 C44 U2 73.7(4) . . ?
C39A C44 U2 118.9(9) . . ?
C39B C44 U2 124.9(7) . . ?
C44 C45 C46 107.9(8) . . ?
C44 C45 C40 124.9(9) . . ?
C46 C45 C40 126.4(9) . . ?
C44 C45 U2 74.3(4) . . ?
C46 C45 U2 74.5(4) . . ?
C40 C45 U2 125.0(5) . . ?
C45 C46 C47 108.1(8) . . ?
C45 C46 C41 126.0(8) . . ?
C47 C46 C41 125.2(9) . . ?
C45 C46 U2 76.9(4) . . ?
C47 C46 U2 72.8(4) . . ?
C41 C46 U2 124.1(5) . . ?
C48 C47 C46 107.4(8) . . ?
C48 C47 C42 127.3(9) . . ?
C46 C47 C42 124.8(9) . . ?
C48 C47 U2 75.9(4) . . ?
C46 C47 U2 78.0(4) . . ?
C42 C47 U2 118.6(6) . . ?
C44 C48 C47 108.3(7) . . ?
C44 C48 C43B 135.5(11) . . ?
C47 C48 C43B 115.6(11) . . ?
C44 C48 C43A 112.1(14) . . ?
C47 C48 C43A 139.0(15) . . ?
C44 C48 U2 77.3(4) . . ?
C47 C48 U2 74.7(4) . . ?
C43B C48 U2 120.4(7) . . ?
C43A C48 U2 120.8(10) . . ?
O2 C49A C50A 106.9(12) . . ?
O2 C49A H49A 110.3 . . ?
C50A C49A H49A 110.3 . . ?
O2 C49A H49B 110.3 . . ?
C50A C49A H49B 110.3 . . ?
H49A C49A H49B 108.6 . . ?
C51 C50A C49A 101.5(9) . . ?
C51 C50A H50A 111.5 . . ?
C49A C50A H50A 111.5 . . ?
C51 C50A H50B 111.5 . . ?
C49A C50A H50B 111.5 . . ?
H50A C50A H50B 109.3 . . ?
O2 C49B H49C 110.3 . . ?
O2 C49B H49D 110.3 . . ?
H49C C49B H49D 108.6 . . ?
C50A C51 C52 105.2(8) . . ?
C50A C51 H51A 110.7 . . ?
C52 C51 H51A 110.7 . . ?
C50A C51 H51B 110.7 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
O2 C52 C51 104.4(8) . . ?
O2 C52 H52A 110.9 . . ?
C51 C52 H52A 110.9 . . ?
O2 C52 H52B 110.9 . . ?
C51 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
O1 C53A C54A 107.2(15) . . ?
O1 C53A H53A 110.3 . . ?
C54A C53A H53A 110.3 . . ?
O1 C53A H53B 110.3 . . ?
C54A C53A H53B 110.3 . . ?
H53A C53A H53B 108.5 . . ?
C55 C54A C53A 104.2(11) . . ?
C55 C54A H54A 110.9 . . ?
C53A C54A H54A 110.9 . . ?
C55 C54A H54B 110.9 . . ?
C53A C54A H54B 110.9 . . ?
H54A C54A H54B 108.9 . . ?
O1 C53B H53C 110.6 . . ?
O1 C53B H53D 110.6 . . ?
H53C C53B H53D 108.7 . . ?
C54A C55 C56 105.2(8) . . ?
C54A C55 H55A 110.7 . . ?
C56 C55 H55A 110.7 . . ?
C54A C55 H55B 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O1 C56 C55 107.1(8) . . ?
O1 C56 H56A 110.3 . . ?
C55 C56 H56A 110.3 . . ?
O1 C56 H56B 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
C9 C57 H57A 109.5 . . ?
C9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 C61A 106.7(8) . . ?
O3 C58 H58A 110.4 . . ?
C61A C58 H58A 110.4 . . ?
O3 C58 H58B 110.4 . . ?
C61A C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
O3 C59A C60A 105.8(14) . . ?
O3 C59A H59A 110.6 . . ?
C60A C59A H59A 110.6 . . ?
O3 C59A H59B 110.6 . . ?
C60A C59A H59B 110.6 . . ?
H59A C59A H59B 108.7 . . ?
C61A C60A C59A 106(2) . . ?
C61A C60A H60A 110.6 . . ?
C59A C60A H60A 110.6 . . ?
C61A C60A H60B 110.6 . . ?
C59A C60A H60B 110.6 . . ?
H60A C60A H60B 108.7 . . ?
C60A C61A C58 107.6(15) . . ?
C60A C61A H61A 110.2 . . ?
C58 C61A H61A 110.2 . . ?
C60A C61A H61B 110.2 . . ?
C58 C61A H61B 110.2 . . ?
H61A C61A H61B 108.5 . . ?
H60C C60B H60D 109.8 . . ?
U1 N1 U2 159.4(3) . . ?
C53A O1 C56 104.0(9) . . ?
C56 O1 C53B 108.5(16) . . ?
C53A O1 Na1 126.9(9) . . ?
C56 O1 Na1 129.1(5) . . ?
C53B O1 Na1 118.1(19) . . ?
C49A O2 C52 103.5(9) . . ?
C52 O2 C49B 109.3(14) . . ?
C49A O2 Na1 128.4(8) . . ?
C52 O2 Na1 127.6(5) . . ?
C49B O2 Na1 119.1(15) . . ?
C58 O3 C59A 108.6(7) . . ?
C58 O3 Na1 122.2(5) . . ?
C59A O3 Na1 129.0(6) . . ?
O2 Na1 O2 180.0 2_655 . ?
O2 Na1 O1 89.8(2) 2_655 . ?
O2 Na1 O1 90.2(2) . . ?
O2 Na1 O1 90.2(2) 2_655 2_655 ?
O2 Na1 O1 89.8(2) . 2_655 ?
O1 Na1 O1 180.0(2) . 2_655 ?
O2 Na1 O3 90.5(2) 2_655 2_655 ?
O2 Na1 O3 89.5(2) . 2_655 ?
O1 Na1 O3 87.9(2) . 2_655 ?
O1 Na1 O3 92.1(2) 2_655 2_655 ?
O2 Na1 O3 89.5(2) 2_655 . ?
O2 Na1 O3 90.5(2) . . ?
O1 Na1 O3 92.1(2) . . ?
O1 Na1 O3 87.9(2) 2_655 . ?
O3 Na1 O3 180.0 2_655 . ?
C22 Si1 C5 115.1(4) . . ?
C22 Si1 C23 106.6(5) . . ?
C5 Si1 C23 105.5(4) . . ?
C22 Si1 C21 108.7(5) . . ?
C5 Si1 C21 111.7(4) . . ?
C23 Si1 C21 108.9(5) . . ?
C20 Si2 C18 108.2(5) . . ?
C20 Si2 C19 108.1(5) . . ?
C18 Si2 C19 105.8(5) . . ?
C20 Si2 C8 113.6(4) . . ?
C18 Si2 C8 107.8(4) . . ?
C19 Si2 C8 112.9(4) . . ?
C36B Si3 C37B 130.2(19) . . ?
C38A Si3 C37A 119.4(11) . . ?
C36B Si3 C32 111.6(9) . . ?
C38A Si3 C32 111.2(6) . . ?
C37B Si3 C32 111.9(16) . . ?
C37A Si3 C32 113.9(10) . . ?
C38A Si3 C36A 104.9(10) . . ?
C37A Si3 C36A 92.8(12) . . ?
C32 Si3 C36A 112.6(6) . . ?
C36B Si3 C38B 105.9(15) . . ?
C37B Si3 C38B 87.0(17) . . ?
C32 Si3 C38B 102.6(9) . . ?
C27 Si4 C34 106.0(4) . . ?
C27 Si4 C35 113.3(4) . . ?
C34 Si4 C35 107.9(6) . . ?
C27 Si4 C33 113.9(4) . . ?
C34 Si4 C33 106.5(6) . . ?
C35 Si4 C33 108.8(5) . . ?
N1 U1 C1 101.0(2) . . ?
N1 U1 C4 99.6(2) . . ?
C1 U1 C4 77.8(2) . . ?
N1 U1 C3 82.8(2) . . ?
C1 U1 C3 57.1(2) . . ?
C4 U1 C3 30.0(2) . . ?
N1 U1 C2 83.1(2) . . ?
C1 U1 C2 29.7(2) . . ?
C4 U1 C2 57.6(2) . . ?
C3 U1 C2 30.3(2) . . ?
N1 U1 C13 91.8(2) . . ?
C1 U1 C13 112.4(2) . . ?
C4 U1 C13 163.1(2) . . ?
C3 U1 C13 166.5(2) . . ?
C2 U1 C13 136.9(2) . . ?
N1 U1 C6 155.7(2) . . ?
C1 U1 C6 76.46(19) . . ?
C4 U1 C6 56.2(2) . . ?
C3 U1 C6 75.6(2) . . ?
C2 U1 C6 83.7(2) . . ?
C13 U1 C6 111.7(2) . . ?
N1 U1 C14 74.5(2) . . ?
C1 U1 C14 138.2(2) . . ?
C4 U1 C14 143.9(2) . . ?
C3 U1 C14 154.5(2) . . ?
C2 U1 C14 150.8(2) . . ?
C13 U1 C14 29.4(2) . . ?
C6 U1 C14 123.59(19) . . ?
N1 U1 C5 126.8(2) . . ?
C1 U1 C5 86.3(2) . . ?
C4 U1 C5 30.1(2) . . ?
C3 U1 C5 57.3(2) . . ?
C2 U1 C5 78.2(2) . . ?
C13 U1 C5 134.1(2) . . ?
C6 U1 C5 29.9(2) . . ?
C14 U1 C5 130.37(19) . . ?
N1 U1 C9 90.9(2) . . ?
C1 U1 C9 158.4(2) . . ?
C4 U1 C9 118.2(2) . . ?
C3 U1 C9 143.3(2) . . ?
C2 U1 C9 171.7(2) . . ?
C13 U1 C9 48.7(2) . . ?
C6 U1 C9 99.8(2) . . ?
C14 U1 C9 29.4(2) . . ?
C5 U1 C9 101.0(2) . . ?
N1 U1 C11 120.3(2) . . ?
C1 U1 C11 110.1(2) . . ?
C4 U1 C11 135.5(2) . . ?
C3 U1 C11 156.6(2) . . ?
C2 U1 C11 139.7(3) . . ?
C13 U1 C11 29.5(2) . . ?
C6 U1 C11 82.4(2) . . ?
C14 U1 C11 48.4(2) . . ?
C5 U1 C11 105.5(2) . . ?
C9 U1 C11 48.5(2) . . ?
N1 U1 C8 129.3(2) . . ?
C1 U1 C8 30.2(2) . . ?
C4 U1 C8 84.9(2) . . ?
C3 U1 C8 76.8(2) . . ?
C2 U1 C8 56.8(2) . . ?
C13 U1 C8 97.5(2) . . ?
C6 U1 C8 56.08(19) . . ?
C14 U1 C8 126.9(2) . . ?
C5 U1 C8 77.76(19) . . ?
C9 U1 C8 131.3(2) . . ?
C11 U1 C8 84.3(2) . . ?
N1 U2 C28 104.4(2) . . ?
N1 U2 C31 95.9(2) . . ?
C28 U2 C31 78.5(2) . . ?
N1 U2 C29 85.2(2) . . ?
C28 U2 C29 30.1(2) . . ?
C31 U2 C29 57.2(2) . . ?
N1 U2 C30 82.0(2) . . ?
C28 U2 C30 56.9(2) . . ?
C31 U2 C30 30.2(2) . . ?
C29 U2 C30 29.4(2) . . ?
N1 U2 C32 122.4(2) . . ?
C28 U2 C32 87.0(2) . . ?
C31 U2 C32 30.4(2) . . ?
C29 U2 C32 77.9(2) . . ?
C30 U2 C32 57.5(2) . . ?
N1 U2 C47 92.8(2) . . ?
C28 U2 C47 109.8(3) . . ?
C31 U2 C47 166.0(2) . . ?
C29 U2 C47 134.7(2) . . ?
C30 U2 C47 163.3(2) . . ?
C32 U2 C47 136.5(2) . . ?
N1 U2 C25 151.8(2) . . ?
C28 U2 C25 76.8(2) . . ?
C31 U2 C25 56.3(2) . . ?
C29 U2 C25 83.0(2) . . ?
C30 U2 C25 75.2(2) . . ?
C32 U2 C25 29.8(2) . . ?
C47 U2 C25 113.6(2) . . ?
N1 U2 C48 75.2(2) . . ?
C28 U2 C48 136.5(3) . . ?
C31 U2 C48 144.8(3) . . ?
C29 U2 C48 150.9(3) . . ?
C30 U2 C48 155.9(2) . . ?
C32 U2 C48 130.9(3) . . ?
C47 U2 C48 29.4(3) . . ?
C25 U2 C48 123.7(2) . . ?
N1 U2 C44 91.3(2) . . ?
C28 U2 C44 154.2(2) . . ?
C31 U2 C44 120.6(2) . . ?
C29 U2 C44 175.5(2) . . ?
C30 U2 C44 147.3(2) . . ?
C32 U2 C44 101.9(2) . . ?
C47 U2 C44 48.1(3) . . ?
C25 U2 C44 98.9(2) . . ?
C48 U2 C44 29.0(3) . . ?
N1 U2 C27 133.4(2) . . ?
C28 U2 C27 30.2(2) . . ?
C31 U2 C27 85.4(2) . . ?
C29 U2 C27 56.7(2) . . ?
C30 U2 C27 76.2(2) . . ?
C32 U2 C27 78.1(2) . . ?
C47 U2 C27 96.5(2) . . ?
C25 U2 C27 56.3(2) . . ?
C48 U2 C27 125.7(2) . . ?
C44 U2 C27 127.7(2) . . ?
N1 U2 C26 159.8(2) . . ?
C28 U2 C26 56.2(2) . . ?
C31 U2 C26 75.7(2) . . ?
C29 U2 C26 74.8(2) . . ?
C30 U2 C26 81.8(2) . . ?
C32 U2 C26 56.5(2) . . ?
C47 U2 C26 99.3(2) . . ?
C25 U2 C26 29.07(19) . . ?
C48 U2 C26 122.1(2) . . ?
C44 U2 C26 108.8(2) . . ?
C27 U2 C26 29.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -6.0(16) . . . . ?
U1 C1 C2 C3 49.7(9) . . . . ?
C8 C1 C2 U1 -55.7(9) . . . . ?
C1 C2 C3 C4 -1.4(15) . . . . ?
U1 C2 C3 C4 48.3(8) . . . . ?
C1 C2 C3 U1 -49.7(9) . . . . ?
C2 C3 C4 C5 3.5(15) . . . . ?
U1 C3 C4 C5 51.7(8) . . . . ?
C2 C3 C4 U1 -48.3(8) . . . . ?
C3 C4 C5 C6 1.1(13) . . . . ?
U1 C4 C5 C6 52.2(7) . . . . ?
C3 C4 C5 Si1 171.3(7) . . . . ?
U1 C4 C5 Si1 -137.7(4) . . . . ?
C3 C4 C5 U1 -51.1(8) . . . . ?
C4 C5 C6 C7 -0.4(13) . . . . ?
Si1 C5 C6 C7 -170.1(6) . . . . ?
U1 C5 C6 C7 51.1(8) . . . . ?
C4 C5 C6 U1 -51.4(7) . . . . ?
Si1 C5 C6 U1 138.8(4) . . . . ?
C5 C6 C7 C8 -5.8(14) . . . . ?
U1 C6 C7 C8 44.6(8) . . . . ?
C5 C6 C7 U1 -50.4(8) . . . . ?
C6 C7 C8 C1 4.1(13) . . . . ?
U1 C7 C8 C1 48.3(7) . . . . ?
C6 C7 C8 Si2 171.7(6) . . . . ?
U1 C7 C8 Si2 -144.1(4) . . . . ?
C6 C7 C8 U1 -44.1(8) . . . . ?
C2 C1 C8 C7 4.7(14) . . . . ?
U1 C1 C8 C7 -49.8(7) . . . . ?
C2 C1 C8 Si2 -163.4(8) . . . . ?
U1 C1 C8 Si2 142.0(4) . . . . ?
C2 C1 C8 U1 54.6(9) . . . . ?
C14 C9 C10 C11 2.7(8) . . . . ?
C57 C9 C10 C11 172.2(7) . . . . ?
U1 C9 C10 C11 -66.3(5) . . . . ?
C14 C9 C10 C16A -169.9(9) . . . . ?
C57 C9 C10 C16A -0.3(13) . . . . ?
U1 C9 C10 C16A 121.1(9) . . . . ?
C14 C9 C10 C16B -164.0(14) . . . . ?
C57 C9 C10 C16B 5.6(19) . . . . ?
U1 C9 C10 C16B 127.0(15) . . . . ?
C14 C9 C10 U1 69.0(5) . . . . ?
C57 C9 C10 U1 -121.5(8) . . . . ?
C9 C10 C11 C13 -1.8(8) . . . . ?
C16A C10 C11 C13 168.0(13) . . . . ?
C16B C10 C11 C13 168.8(10) . . . . ?
U1 C10 C11 C13 -67.4(5) . . . . ?
C9 C10 C11 C17B -169.1(11) . . . . ?
C16A C10 C11 C17B 0.7(18) . . . . ?
C16B C10 C11 C17B 1.6(15) . . . . ?
U1 C10 C11 C17B 125.4(10) . . . . ?
C9 C10 C11 C17A -168.5(12) . . . . ?
C16A C10 C11 C17A 1(2) . . . . ?
C16B C10 C11 C17A 2.2(17) . . . . ?
U1 C10 C11 C17A 126.0(13) . . . . ?
C9 C10 C11 U1 65.6(5) . . . . ?
C16A C10 C11 U1 -124.7(14) . . . . ?
C16B C10 C11 U1 -123.8(10) . . . . ?
C10 C11 C13 C14 0.3(8) . . . . ?
C17B C11 C13 C14 162.9(14) . . . . ?
C17A C11 C13 C14 170.4(9) . . . . ?
U1 C11 C13 C14 -69.8(5) . . . . ?
C10 C11 C13 C12 -175.0(7) . . . . ?
C17B C11 C13 C12 -12.4(18) . . . . ?
C17A C11 C13 C12 -4.9(13) . . . . ?
U1 C11 C13 C12 114.9(7) . . . . ?
C10 C11 C13 U1 70.1(5) . . . . ?
C17B C11 C13 U1 -127.3(15) . . . . ?
C17A C11 C13 U1 -119.8(9) . . . . ?
C11 C13 C14 C9 1.4(8) . . . . ?
C12 C13 C14 C9 176.6(7) . . . . ?
U1 C13 C14 C9 -69.7(5) . . . . ?
C11 C13 C14 C15 -170.6(6) . . . . ?
C12 C13 C14 C15 4.7(12) . . . . ?
U1 C13 C14 C15 118.3(7) . . . . ?
C11 C13 C14 U1 71.1(5) . . . . ?
C12 C13 C14 U1 -113.6(7) . . . . ?
C10 C9 C14 C13 -2.5(8) . . . . ?
C57 C9 C14 C13 -171.9(7) . . . . ?
U1 C9 C14 C13 68.8(5) . . . . ?
C10 C9 C14 C15 169.6(7) . . . . ?
C57 C9 C14 C15 0.2(12) . . . . ?
U1 C9 C14 C15 -119.1(7) . . . . ?
C10 C9 C14 U1 -71.3(5) . . . . ?
C57 C9 C14 U1 119.3(8) . . . . ?
C32 C25 C26 C27 3.5(15) . . . . ?
U2 C25 C26 C27 -44.7(9) . . . . ?
C32 C25 C26 U2 48.3(8) . . . . ?
C25 C26 C27 C28 -2.6(14) . . . . ?
U2 C26 C27 C28 -46.9(7) . . . . ?
C25 C26 C27 Si4 -171.0(7) . . . . ?
U2 C26 C27 Si4 144.8(5) . . . . ?
C25 C26 C27 U2 44.2(8) . . . . ?
C26 C27 C28 C29 -9.5(14) . . . . ?
Si4 C27 C28 C29 159.5(7) . . . . ?
U2 C27 C28 C29 -58.1(8) . . . . ?
C26 C27 C28 U2 48.7(8) . . . . ?
Si4 C27 C28 U2 -142.4(4) . . . . ?
C27 C28 C29 C30 11.2(15) . . . . ?
U2 C28 C29 C30 -48.2(9) . . . . ?
C27 C28 C29 U2 59.4(8) . . . . ?
C28 C29 C30 C31 1.8(16) . . . . ?
U2 C29 C30 C31 -45.7(9) . . . . ?
C28 C29 C30 U2 47.6(9) . . . . ?
C29 C30 C31 C32 -6.7(15) . . . . ?
U2 C30 C31 C32 -52.7(8) . . . . ?
C29 C30 C31 U2 45.9(9) . . . . ?
C26 C25 C32 C31 4.2(14) . . . . ?
U2 C25 C32 C31 53.3(7) . . . . ?
C26 C25 C32 Si3 173.7(7) . . . . ?
U2 C25 C32 Si3 -137.1(5) . . . . ?
C26 C25 C32 U2 -49.1(8) . . . . ?
C30 C31 C32 C25 -1.7(14) . . . . ?
U2 C31 C32 C25 -54.2(7) . . . . ?
C30 C31 C32 Si3 -171.6(7) . . . . ?
U2 C31 C32 Si3 135.9(4) . . . . ?
C30 C31 C32 U2 52.5(8) . . . . ?
C48 C44 C45 C46 -0.4(8) . . . . ?
C39A C44 C45 C46 -176.1(10) . . . . ?
C39B C44 C45 C46 -165.8(11) . . . . ?
U2 C44 C45 C46 67.5(5) . . . . ?
C48 C44 C45 C40 170.1(7) . . . . ?
C39A C44 C45 C40 -5.6(13) . . . . ?
C39B C44 C45 C40 4.8(15) . . . . ?
U2 C44 C45 C40 -122.0(7) . . . . ?
C48 C44 C45 U2 -67.9(5) . . . . ?
C39A C44 C45 U2 116.4(10) . . . . ?
C39B C44 C45 U2 126.8(12) . . . . ?
C44 C45 C46 C47 -0.7(8) . . . . ?
C40 C45 C46 C47 -171.0(7) . . . . ?
U2 C45 C46 C47 66.7(5) . . . . ?
C44 C45 C46 C41 169.8(7) . . . . ?
C40 C45 C46 C41 -0.6(12) . . . . ?
U2 C45 C46 C41 -122.9(7) . . . . ?
C44 C45 C46 U2 -67.4(5) . . . . ?
C40 C45 C46 U2 122.3(8) . . . . ?
C45 C46 C47 C48 1.4(8) . . . . ?
C41 C46 C47 C48 -169.1(7) . . . . ?
U2 C46 C47 C48 70.9(5) . . . . ?
C45 C46 C47 C42 173.9(8) . . . . ?
C41 C46 C47 C42 3.4(12) . . . . ?
U2 C46 C47 C42 -116.7(8) . . . . ?
C45 C46 C47 U2 -69.4(5) . . . . ?
C41 C46 C47 U2 120.0(7) . . . . ?
C45 C44 C48 C47 1.3(8) . . . . ?
C39A C44 C48 C47 174.8(15) . . . . ?
C39B C44 C48 C47 169.7(8) . . . . ?
U2 C44 C48 C47 -69.0(5) . . . . ?
C45 C44 C48 C43B -169.2(11) . . . . ?
C39A C44 C48 C43B 4(2) . . . . ?
C39B C44 C48 C43B -0.8(15) . . . . ?
U2 C44 C48 C43B 120.6(12) . . . . ?
C45 C44 C48 C43A -171.4(11) . . . . ?
C39A C44 C48 C43A 2(2) . . . . ?
C39B C44 C48 C43A -3.0(13) . . . . ?
U2 C44 C48 C43A 118.3(11) . . . . ?
C45 C44 C48 U2 70.2(5) . . . . ?
C39A C44 C48 U2 -116.3(16) . . . . ?
C39B C44 C48 U2 -121.4(8) . . . . ?
C46 C47 C48 C44 -1.7(8) . . . . ?
C42 C47 C48 C44 -173.9(8) . . . . ?
U2 C47 C48 C44 70.7(5) . . . . ?
C46 C47 C48 C43B 170.9(8) . . . . ?
C42 C47 C48 C43B -1.3(13) . . . . ?
U2 C47 C48 C43B -116.7(8) . . . . ?
C46 C47 C48 C43A 168.0(15) . . . . ?
C42 C47 C48 C43A -4.2(19) . . . . ?
U2 C47 C48 C43A -119.7(16) . . . . ?
C46 C47 C48 U2 -72.4(5) . . . . ?
C42 C47 C48 U2 115.4(8) . . . . ?
O2 C49A C50A C51 26.0(18) . . . . ?
C49A C50A C51 C52 -0.2(15) . . . . ?
C50A C51 C52 O2 -24.6(12) . . . . ?
O1 C53A C54A C55 -24(3) . . . . ?
C53A C54A C55 C56 4(2) . . . . ?
C54A C55 C56 O1 17.5(12) . . . . ?
O3 C59A C60A C61A -23(2) . . . . ?
C59A C60A C61A C58 23(2) . . . . ?
O3 C58 C61A C60A -15(2) . . . . ?
C54A C53A O1 C56 35(3) . . . . ?
C54A C53A O1 C53B -69(5) . . . . ?
C54A C53A O1 Na1 -145.9(11) . . . . ?
C55 C56 O1 C53A -33(2) . . . . ?
C55 C56 O1 C53B -7(3) . . . . ?
C55 C56 O1 Na1 148.4(7) . . . . ?
C50A C49A O2 C52 -42.8(17) . . . . ?
C50A C49A O2 C49B 63(3) . . . . ?
C50A C49A O2 Na1 144.5(9) . . . . ?
C51 C52 O2 C49A 41.6(14) . . . . ?
C51 C52 O2 C49B 11(2) . . . . ?
C51 C52 O2 Na1 -145.6(7) . . . . ?
C61A C58 O3 C59A 0.0(14) . . . . ?
C61A C58 O3 Na1 175.2(8) . . . . ?
C60A C59A O3 C58 13.5(19) . . . . ?
C60A C59A O3 Na1 -161.3(14) . . . . ?
C4 C5 Si1 C22 175.7(6) . . . . ?
C6 C5 Si1 C22 -12.8(7) . . . . ?
U1 C5 Si1 C22 86.2(7) . . . . ?
C4 C5 Si1 C23 -67.1(6) . . . . ?
C6 C5 Si1 C23 104.4(6) . . . . ?
U1 C5 Si1 C23 -156.6(6) . . . . ?
C4 C5 Si1 C21 51.0(6) . . . . ?
C6 C5 Si1 C21 -137.5(6) . . . . ?
U1 C5 Si1 C21 -38.4(7) . . . . ?
C7 C8 Si2 C20 125.9(6) . . . . ?
C1 C8 Si2 C20 -64.2(7) . . . . ?
U1 C8 Si2 C20 22.8(8) . . . . ?
C7 C8 Si2 C18 -114.2(6) . . . . ?
C1 C8 Si2 C18 55.7(6) . . . . ?
U1 C8 Si2 C18 142.7(7) . . . . ?
C7 C8 Si2 C19 2.3(7) . . . . ?
C1 C8 Si2 C19 172.2(6) . . . . ?
U1 C8 Si2 C19 -100.8(7) . . . . ?
C25 C32 Si3 C36B 147.5(14) . . . . ?
C31 C32 Si3 C36B -41.1(14) . . . . ?
U2 C32 Si3 C36B 48.8(14) . . . . ?
C25 C32 Si3 C38A -130.7(10) . . . . ?
C31 C32 Si3 C38A 40.7(11) . . . . ?
U2 C32 Si3 C38A 130.6(10) . . . . ?
C25 C32 Si3 C37B -7.6(15) . . . . ?
C31 C32 Si3 C37B 163.8(15) . . . . ?
U2 C32 Si3 C37B -106.3(15) . . . . ?
C25 C32 Si3 C37A 7.7(11) . . . . ?
C31 C32 Si3 C37A 179.1(11) . . . . ?
U2 C32 Si3 C37A -91.0(11) . . . . ?
C25 C32 Si3 C36A 111.8(9) . . . . ?
C31 C32 Si3 C36A -76.8(9) . . . . ?
U2 C32 Si3 C36A 13.1(9) . . . . ?
C25 C32 Si3 C38B -99.5(12) . . . . ?
C31 C32 Si3 C38B 71.9(12) . . . . ?
U2 C32 Si3 C38B 161.8(12) . . . . ?
C26 C27 Si4 C34 110.9(7) . . . . ?
C28 C27 Si4 C34 -59.6(7) . . . . ?
U2 C27 Si4 C34 -144.5(7) . . . . ?
C26 C27 Si4 C35 -130.9(6) . . . . ?
C28 C27 Si4 C35 58.6(7) . . . . ?
U2 C27 Si4 C35 -26.3(8) . . . . ?
C26 C27 Si4 C33 -5.8(7) . . . . ?
C28 C27 Si4 C33 -176.4(6) . . . . ?
U2 C27 Si4 C33 98.7(7) . . . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.147

_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O/THF'
_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_11
_database_code_depnum_ccdc_archive 'CCDC 1450002'
_audit_update_record             
;
2016-01-26 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H87 K1 O6 Si2 U .C7H8'
_chemical_formula_sum            'C27.50 H47.50 K0.50 O3.50 Si U0.50'
_chemical_formula_weight         600.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.1168(4)
_cell_length_b                   19.7384(6)
_cell_length_c                   13.0100(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.901(3)
_cell_angle_gamma                90
_cell_volume                     2854.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6484
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      27.9870

_exptl_crystal_description       Rod
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.005
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58240
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,Version 1.171.37.34i
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_reflns_number            17568
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6004
_reflns_number_gt                5357
_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, Agilent Technologies,
Version 1.171.37.34i
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0246P)²+0.0683P] 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         6004
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_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
C1 C -0.0175(3) 0.21466(17) 0.4186(3) 0.0259(8) Uani 1 1 d . . . . .
H1 H -0.0858 0.1967 0.4521 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0580(3) 0.16316(18) 0.3815(3) 0.0252(8) Uani 1 1 d . . . . .
H2 H 0.0236 0.1194 0.3891 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1732(3) 0.16057(17) 0.3356(3) 0.0254(8) Uani 1 1 d . . . . .
C4 C 0.2490(3) 0.21440(16) 0.3060(3) 0.0249(8) Uani 1 1 d . . . . .
H4 H 0.3213 0.1974 0.2778 0.030 Uiso 1 1 calc R U . . .
C5 C -0.2989(5) 0.2500 0.3329(5) 0.0487(17) Uani 1 2 d S T P . .
H5A H -0.3067 0.2965 0.3584 0.073 Uiso 0.5 1 calc R U P . .
H5B H -0.2585 0.2221 0.3853 0.073 Uiso 0.5 1 calc R U P . .
H5C H -0.3790 0.2314 0.3179 0.073 Uiso 0.5 1 calc R U P . .
C6 C -0.2241(4) 0.11997(19) 0.2089(4) 0.0481(13) Uani 1 1 d . . . . .
H6A H -0.1941 0.0893 0.1558 0.072 Uiso 1 1 calc R U . . .
H6B H -0.3112 0.1141 0.2152 0.072 Uiso 1 1 calc R U . . .
H6C H -0.1844 0.1095 0.2748 0.072 Uiso 1 1 calc R U . . .
C7 C -0.1145(4) 0.1700(2) -0.0037(4) 0.0458(12) Uani 1 1 d . . . . .
H7A H -0.0866 0.1984 -0.0603 0.069 Uiso 1 1 calc R U . . .
H7B H -0.1837 0.1430 -0.0272 0.069 Uiso 1 1 calc R U . . .
H7C H -0.0494 0.1397 0.0188 0.069 Uiso 1 1 calc R U . . .
C8 C -0.1512(4) 0.21429(18) 0.0847(3) 0.0315(9) Uani 1 1 d . . . . .
C9 C -0.1972(3) 0.19206(18) 0.1794(3) 0.0309(10) Uani 1 1 d . . . . .
C10 C -0.2267(5) 0.2500 0.2374(5) 0.0293(13) Uani 1 2 d S T P . .
C11 C 0.1850(4) 0.0254(2) 0.5120(4) 0.0476(12) Uani 1 1 d . . . . .
H11A H 0.1672 0.0732 0.5253 0.071 Uiso 1 1 calc R U . . .
H11B H 0.2689 0.0159 0.5310 0.071 Uiso 1 1 calc R U . . .
H11C H 0.1318 -0.0032 0.5529 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1645(4) 0.01015(18) 0.3976(4) 0.0356(10) Uani 1 1 d . . . . .
H12 H 0.0761 0.0157 0.3847 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1918(4) -0.06481(18) 0.3771(4) 0.0455(12) Uani 1 1 d . . . . .
H13A H 0.1780 -0.0748 0.3041 0.068 Uiso 1 1 calc R U . . .
H13B H 0.1389 -0.0932 0.4186 0.068 Uiso 1 1 calc R U . . .
H13C H 0.2759 -0.0744 0.3956 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4502(4) 0.1209(2) 0.4276(4) 0.0454(12) Uani 1 1 d . . . . .
H14A H 0.4131 0.1658 0.4226 0.068 Uiso 1 1 calc R U . . .
H14B H 0.5379 0.1255 0.4286 0.068 Uiso 1 1 calc R U . . .
H14C H 0.4246 0.0986 0.4909 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4109(3) 0.07804(19) 0.3347(4) 0.0346(10) Uani 1 1 d . . . . .
H15 H 0.4457 0.1004 0.2729 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4711(4) 0.0084(2) 0.3434(4) 0.0492(13) Uani 1 1 d . . . . .
H16A H 0.4468 -0.0196 0.2844 0.074 Uiso 1 1 calc R U . . .
H16B H 0.4462 -0.0137 0.4070 0.074 Uiso 1 1 calc R U . . .
H16C H 0.5587 0.0140 0.3442 0.074 Uiso 1 1 calc R U . . .
C17 C 0.0800(4) 0.0400(2) 0.1475(4) 0.0491(13) Uani 1 1 d . . . . .
H17A H 0.0322 0.0766 0.1771 0.074 Uiso 1 1 calc R U . . .
H17B H 0.0560 -0.0033 0.1779 0.074 Uiso 1 1 calc R U . . .
H17C H 0.0661 0.0385 0.0730 0.074 Uiso 1 1 calc R U . . .
C18 C 0.2129(4) 0.05254(19) 0.1702(3) 0.0341(10) Uani 1 1 d . . . . .
H18 H 0.2338 0.0944 0.1310 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2891(4) -0.0043(2) 0.1236(4) 0.0503(13) Uani 1 1 d . . . . .
H19A H 0.3744 0.0043 0.1384 0.075 Uiso 1 1 calc R U . . .
H19B H 0.2755 -0.0057 0.0490 0.075 Uiso 1 1 calc R U . . .
H19C H 0.2659 -0.0479 0.1536 0.075 Uiso 1 1 calc R U . . .
C20 C 0.3786(7) 0.2500 0.6342(7) 0.071(2) Uani 1 2 d S T P . .
H20A H 0.3268 0.2500 0.6944 0.107 Uiso 1 2 calc R U P . .
H20B H 0.3623 0.2095 0.5928 0.107 Uiso 0.5 1 calc R U P . .
H20C H 0.3623 0.2905 0.5928 0.107 Uiso 0.5 1 calc R U P . .
C21 C 0.5074(7) 0.2500 0.6685(6) 0.0569(19) Uani 1 2 d S T P . .
C22 C 0.6008(7) 0.2500 0.6016(6) 0.062(2) Uani 1 2 d S T P . .
H22 H 0.5835 0.2500 0.5299 0.075 Uiso 1 2 calc R U P . .
C23 C 0.7213(7) 0.2500 0.6351(7) 0.059(2) Uani 1 2 d S T P . .
H23 H 0.7839 0.2500 0.5862 0.071 Uiso 1 2 calc R U P . .
C24 C 0.7492(7) 0.2500 0.7376(7) 0.060(2) Uani 1 2 d S T P . .
H24 H 0.8306 0.2500 0.7609 0.072 Uiso 1 2 calc R U P . .
C25 C 0.6590(8) 0.2500 0.8046(7) 0.085(3) Uani 1 2 d S T P . .
H25 H 0.6770 0.2500 0.8763 0.102 Uiso 1 2 calc R U P . .
C26 C 0.5378(8) 0.2500 0.7710(8) 0.091(3) Uani 1 2 d S T P . .
H26 H 0.4758 0.2500 0.8204 0.109 Uiso 1 2 calc R U P . .
C27 C 0.4981(4) 0.1905(2) 0.0670(4) 0.0506(13) Uani 1 1 d . . . . .
H27A H 0.4363 0.1856 0.1204 0.061 Uiso 1 1 calc R U . . .
H27B H 0.5780 0.1925 0.1014 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4930(4) 0.1319(2) -0.0034(4) 0.0537(14) Uani 1 1 d . . . . .
H28A H 0.5523 0.1378 -0.0586 0.064 Uiso 1 1 calc R U . . .
H28B H 0.5132 0.0899 0.0347 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3668(4) 0.0775(2) -0.1252(4) 0.0500(13) Uani 1 1 d . . . . .
H29A H 0.3959 0.0333 -0.0986 0.060 Uiso 1 1 calc R U . . .
H29B H 0.4178 0.0908 -0.1835 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2390(4) 0.07128(18) -0.1605(4) 0.0485(13) Uani 1 1 d . . . . .
H30A H 0.2304 0.0331 -0.2094 0.058 Uiso 1 1 calc R U . . .
H30B H 0.1867 0.0624 -0.1011 0.058 Uiso 1 1 calc R U . . .
C31 C 0.0855(4) 0.13012(18) -0.2489(3) 0.0354(10) Uani 1 1 d . . . . .
H31A H 0.0276 0.1302 -0.1918 0.043 Uiso 1 1 calc R U . . .
H31B H 0.0734 0.0881 -0.2892 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0652(4) 0.19066(18) -0.3160(3) 0.0344(10) Uani 1 1 d . . . . .
H32A H 0.1253 0.1916 -0.3713 0.041 Uiso 1 1 calc R U . . .
H32B H -0.0161 0.1886 -0.3481 0.041 Uiso 1 1 calc R U . . .
O1 O 0.1176(3) 0.2500 0.0914(3) 0.0414(10) Uani 1 2 d S T P . .
O2 O 0.0763(3) 0.2500 -0.2539(3) 0.0305(9) Uani 1 2 d S T P . .
O3 O 0.2048(2) 0.13264(12) -0.2091(2) 0.0354(7) Uani 1 1 d . . . . .
O4 O 0.3747(2) 0.12675(13) -0.0471(2) 0.0408(8) Uani 1 1 d . . . . .
O5 O 0.4775(4) 0.2500 0.0110(3) 0.0386(10) Uani 1 2 d S T P . .
Si1 Si 0.24048(9) 0.07430(5) 0.31093(9) 0.0262(2) Uani 1 1 d . . . . .
U1 U 0.03616(2) 0.2500 0.21794(2) 0.02272(7) Uani 1 2 d S T P . .
K1 K 0.23835(10) 0.2500 -0.07655(10) 0.0280(3) Uani 1 2 d S T P . .


_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 C1 1.395(7) 4_565 ?
C1 C2 1.408(5) . ?
C1 U1 2.776(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.423(5) . ?
C2 U1 2.740(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 Si1 1.889(4) . ?
C3 U1 2.776(3) . ?
C4 C4 1.405(7) 4_565 ?
C4 U1 2.705(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.490(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C9 1.505(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.506(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C8 1.410(7) 4_565 ?
C8 C9 1.412(6) . ?
C8 U1 2.780(4) . ?
C9 C10 1.411(5) . ?
C9 U1 2.872(4) . ?
C10 C9 1.411(5) 4_565 ?
C10 U1 2.937(5) . ?
C11 C12 1.532(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(5) . ?
C12 Si1 1.902(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.533(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(5) . ?
C15 Si1 1.916(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.537(6) . ?
C18 Si1 1.901(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.493(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.365(10) . ?
C21 C26 1.370(12) . ?
C22 C23 1.403(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.340(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O5 1.399(5) . ?
C27 C28 1.475(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O4 1.428(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O4 1.408(5) . ?
C29 C30 1.492(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O3 1.415(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O3 1.417(5) . ?
C31 C32 1.495(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O2 1.427(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O1 U1 1.892(4) . ?
O1 K1 2.582(5) . ?
O2 C32 1.427(4) 4_565 ?
O2 K1 2.905(4) . ?
O3 K1 2.908(3) . ?
O4 K1 2.889(3) . ?
O5 C27 1.399(5) 4_565 ?
O5 K1 2.876(4) . ?
U1 C4 2.705(3) 4_565 ?
U1 C2 2.740(4) 4_565 ?
U1 C1 2.776(4) 4_565 ?
U1 C3 2.776(3) 4_565 ?
U1 C8 2.780(4) 4_565 ?
U1 C9 2.872(4) 4_565 ?
K1 O4 2.889(3) 4_565 ?
K1 O3 2.908(3) 4_565 ?

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
C1 C1 C2 136.2(2) 4_565 . ?
C1 C1 U1 75.44(7) 4_565 . ?
C2 C1 U1 73.8(2) . . ?
C1 C1 H1 111.9 4_565 . ?
C2 C1 H1 111.9 . . ?
U1 C1 H1 135.3 . . ?
C1 C2 C3 135.6(3) . . ?
C1 C2 U1 76.6(2) . . ?
C3 C2 U1 76.4(2) . . ?
C1 C2 H2 112.2 . . ?
C3 C2 H2 112.2 . . ?
U1 C2 H2 128.1 . . ?
C4 C3 C2 129.2(3) . . ?
C4 C3 Si1 113.1(3) . . ?
C2 C3 Si1 117.7(3) . . ?
C4 C3 U1 72.3(2) . . ?
C2 C3 U1 73.7(2) . . ?
Si1 C3 U1 134.03(19) . . ?
C4 C4 C3 138.8(2) 4_565 . ?
C4 C4 U1 74.94(7) 4_565 . ?
C3 C4 U1 77.8(2) . . ?
C4 C4 H4 110.6 4_565 . ?
C3 C4 H4 110.6 . . ?
U1 C4 H4 131.9 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C8 C9 108.1(2) 4_565 . ?
C8 C8 C7 125.5(2) 4_565 . ?
C9 C8 C7 126.3(4) . . ?
C8 C8 U1 75.31(7) 4_565 . ?
C9 C8 U1 79.2(2) . . ?
C7 C8 U1 114.5(3) . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 C6 125.5(4) . . ?
C8 C9 C6 126.3(4) . . ?
C10 C9 U1 78.5(3) . . ?
C8 C9 U1 72.0(2) . . ?
C6 C9 U1 121.0(2) . . ?
C9 C10 C9 108.2(5) 4_565 . ?
C9 C10 C5 125.3(3) 4_565 . ?
C9 C10 C5 125.3(3) . . ?
C9 C10 U1 73.4(3) 4_565 . ?
C9 C10 U1 73.4(3) . . ?
C5 C10 U1 128.4(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C12 C13 109.3(4) . . ?
C11 C12 Si1 112.6(3) . . ?
C13 C12 Si1 116.6(3) . . ?
C11 C12 H12 105.8 . . ?
C13 C12 H12 105.8 . . ?
Si1 C12 H12 105.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 108.5(3) . . ?
C16 C15 Si1 114.0(3) . . ?
C14 C15 Si1 114.6(3) . . ?
C16 C15 H15 106.3 . . ?
C14 C15 H15 106.3 . . ?
Si1 C15 H15 106.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 110.1(3) . . ?
C17 C18 Si1 111.4(3) . . ?
C19 C18 Si1 117.6(3) . . ?
C17 C18 H18 105.6 . . ?
C19 C18 H18 105.6 . . ?
Si1 C18 H18 105.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 116.2(8) . . ?
C22 C21 C20 123.0(8) . . ?
C26 C21 C20 120.8(8) . . ?
C21 C22 C23 122.3(8) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 118.4(8) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 121.5(9) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O5 C27 C28 109.3(4) . . ?
O5 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O5 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
O4 C28 C27 109.2(4) . . ?
O4 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
O4 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O4 C29 C30 109.1(4) . . ?
O4 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O4 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
O3 C30 C29 108.4(3) . . ?
O3 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
O3 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O3 C31 C32 108.5(3) . . ?
O3 C31 H31A 110.0 . . ?
C32 C31 H31A 110.0 . . ?
O3 C31 H31B 110.0 . . ?
C32 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
O2 C32 C31 108.3(3) . . ?
O2 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O2 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
U1 O1 K1 177.3(2) . . ?
C32 O2 C32 110.3(4) 4_565 . ?
C32 O2 K1 119.8(2) 4_565 . ?
C32 O2 K1 119.8(2) . . ?
C30 O3 C31 112.1(3) . . ?
C30 O3 K1 112.7(2) . . ?
C31 O3 K1 110.8(2) . . ?
C29 O4 C28 112.5(3) . . ?
C29 O4 K1 117.3(2) . . ?
C28 O4 K1 118.1(2) . . ?
C27 O5 C27 114.2(5) 4_565 . ?
C27 O5 K1 110.4(2) 4_565 . ?
C27 O5 K1 110.4(2) . . ?
C3 Si1 C18 107.98(17) . . ?
C3 Si1 C12 108.60(18) . . ?
C18 Si1 C12 110.72(18) . . ?
C3 Si1 C15 109.32(16) . . ?
C18 Si1 C15 108.0(2) . . ?
C12 Si1 C15 112.18(18) . . ?
O1 U1 C4 86.63(14) . 4_565 ?
O1 U1 C4 86.63(14) . . ?
C4 U1 C4 30.11(14) 4_565 . ?
O1 U1 C2 129.66(10) . 4_565 ?
C4 U1 C2 56.11(11) 4_565 4_565 ?
C4 U1 C2 76.55(11) . 4_565 ?
O1 U1 C2 129.66(10) . . ?
C4 U1 C2 76.55(11) 4_565 . ?
C4 U1 C2 56.11(11) . . ?
C2 U1 C2 77.44(15) 4_565 . ?
O1 U1 C1 158.66(11) . . ?
C4 U1 C1 82.33(11) 4_565 . ?
C4 U1 C1 74.69(11) . . ?
C2 U1 C1 56.27(11) 4_565 . ?
C2 U1 C1 29.57(10) . . ?
O1 U1 C1 158.67(11) . 4_565 ?
C4 U1 C1 74.69(11) 4_565 4_565 ?
C4 U1 C1 82.33(11) . 4_565 ?
C2 U1 C1 29.57(10) 4_565 4_565 ?
C2 U1 C1 56.26(11) . 4_565 ?
C1 U1 C1 29.11(14) . 4_565 ?
O1 U1 C3 102.34(12) . . ?
C4 U1 C3 57.52(10) 4_565 . ?
C4 U1 C3 29.84(10) . . ?
C2 U1 C3 85.90(10) 4_565 . ?
C2 U1 C3 29.89(11) . . ?
C1 U1 C3 56.36(11) . . ?
C1 U1 C3 76.45(11) 4_565 . ?
O1 U1 C3 102.34(12) . 4_565 ?
C4 U1 C3 29.84(10) 4_565 4_565 ?
C4 U1 C3 57.52(10) . 4_565 ?
C2 U1 C3 29.89(11) 4_565 4_565 ?
C2 U1 C3 85.90(10) . 4_565 ?
C1 U1 C3 76.45(11) . 4_565 ?
C1 U1 C3 56.36(11) 4_565 4_565 ?
C3 U1 C3 78.97(14) . 4_565 ?
O1 U1 C8 79.71(14) . 4_565 ?
C4 U1 C8 147.14(11) 4_565 4_565 ?
C4 U1 C8 166.33(12) . 4_565 ?
C2 U1 C8 112.47(11) 4_565 4_565 ?
C2 U1 C8 134.37(11) . 4_565 ?
C1 U1 C8 118.70(12) . 4_565 ?
C1 U1 C8 110.66(12) 4_565 4_565 ?
C3 U1 C8 154.75(10) . 4_565 ?
C3 U1 C8 125.59(10) 4_565 4_565 ?
O1 U1 C8 79.70(14) . . ?
C4 U1 C8 166.33(12) 4_565 . ?
C4 U1 C8 147.14(11) . . ?
C2 U1 C8 134.37(11) 4_565 . ?
C2 U1 C8 112.47(11) . . ?
C1 U1 C8 110.66(12) . . ?
C1 U1 C8 118.70(12) 4_565 . ?
C3 U1 C8 125.59(10) . . ?
C3 U1 C8 154.75(10) 4_565 . ?
C8 U1 C8 29.38(15) 4_565 . ?
O1 U1 C9 106.96(14) . 4_565 ?
C4 U1 C9 138.76(10) 4_565 4_565 ?
C4 U1 C9 163.51(12) . 4_565 ?
C2 U1 C9 87.43(11) 4_565 4_565 ?
C2 U1 C9 116.95(12) . 4_565 ?
C1 U1 C9 93.28(12) . 4_565 ?
C1 U1 C9 81.78(12) 4_565 4_565 ?
C3 U1 C9 146.71(12) . 4_565 ?
C3 U1 C9 109.23(10) 4_565 4_565 ?
C8 U1 C9 28.88(12) 4_565 4_565 ?
C8 U1 C9 47.65(11) . 4_565 ?
O1 K1 O5 98.90(13) . . ?
O1 K1 O4 99.58(8) . 4_565 ?
O5 K1 O4 57.82(6) . 4_565 ?
O1 K1 O4 99.58(8) . . ?
O5 K1 O4 57.82(6) . . ?
O4 K1 O4 114.73(11) 4_565 . ?
O1 K1 O2 110.36(12) . . ?
O5 K1 O2 150.74(13) . . ?
O4 K1 O2 115.03(7) 4_565 . ?
O4 K1 O2 115.03(7) . . ?
O1 K1 O3 115.99(8) . . ?
O5 K1 O3 110.10(8) . . ?
O4 K1 O3 144.24(10) 4_565 . ?
O4 K1 O3 57.99(8) . . ?
O2 K1 O3 57.11(6) . . ?
O1 K1 O3 115.99(8) . 4_565 ?
O5 K1 O3 110.10(8) . 4_565 ?
O4 K1 O3 57.99(8) 4_565 4_565 ?
O4 K1 O3 144.24(10) . 4_565 ?
O2 K1 O3 57.12(6) . 4_565 ?
O3 K1 O3 105.60(12) . 4_565 ?
O1 K1 U1 1.15(8) . . ?
O5 K1 U1 97.75(10) . . ?
O4 K1 U1 98.98(7) 4_565 . ?
O4 K1 U1 98.98(7) . . ?
O2 K1 U1 111.51(9) . . ?
O3 K1 U1 116.52(6) . . ?
O3 K1 U1 116.52(6) 4_565 . ?

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 C1 C2 C3 6.8(7) 4_565 . . . ?
U1 C1 C2 C3 53.9(5) . . . . ?
C1 C1 C2 U1 -47.1(2) 4_565 . . . ?
C1 C2 C3 C4 -4.3(8) . . . . ?
U1 C2 C3 C4 49.7(4) . . . . ?
C1 C2 C3 Si1 174.4(4) . . . . ?
U1 C2 C3 Si1 -131.6(2) . . . . ?
C1 C2 C3 U1 -54.0(5) . . . . ?
C2 C3 C4 C4 -0.6(6) . . . 4_565 ?
Si1 C3 C4 C4 -179.37(11) . . . 4_565 ?
U1 C3 C4 C4 49.6(2) . . . 4_565 ?
C2 C3 C4 U1 -50.2(4) . . . . ?
Si1 C3 C4 U1 131.1(2) . . . . ?
C8 C8 C9 C10 0.6(3) 4_565 . . . ?
C7 C8 C9 C10 -176.4(4) . . . . ?
U1 C8 C9 C10 71.1(3) . . . . ?
C8 C8 C9 C6 173.9(3) 4_565 . . . ?
C7 C8 C9 C6 -3.1(6) . . . . ?
U1 C8 C9 C6 -115.6(4) . . . . ?
C8 C8 C9 U1 -70.48(8) 4_565 . . . ?
C7 C8 C9 U1 112.5(4) . . . . ?
C8 C9 C10 C9 -1.0(6) . . . 4_565 ?
C6 C9 C10 C9 -174.3(3) . . . 4_565 ?
U1 C9 C10 C9 65.6(3) . . . 4_565 ?
C8 C9 C10 C5 167.7(5) . . . . ?
C6 C9 C10 C5 -5.7(7) . . . . ?
U1 C9 C10 C5 -125.7(5) . . . . ?
C8 C9 C10 U1 -66.6(3) . . . . ?
C6 C9 C10 U1 120.0(4) . . . . ?
C26 C21 C22 C23 0.000(2) . . . . ?
C20 C21 C22 C23 180.000(2) . . . . ?
C21 C22 C23 C24 0.000(2) . . . . ?
C22 C23 C24 C25 0.000(3) . . . . ?
C23 C24 C25 C26 0.000(3) . . . . ?
C22 C21 C26 C25 0.000(3) . . . . ?
C20 C21 C26 C25 180.000(2) . . . . ?
C24 C25 C26 C21 0.000(3) . . . . ?
O5 C27 C28 O4 -63.5(5) . . . . ?
O4 C29 C30 O3 66.4(5) . . . . ?
O3 C31 C32 O2 -63.1(4) . . . . ?
C31 C32 O2 C32 176.3(2) . . . 4_565 ?
C31 C32 O2 K1 31.0(4) . . . . ?
C29 C30 O3 C31 177.6(4) . . . . ?
C29 C30 O3 K1 -56.6(4) . . . . ?
C32 C31 O3 C30 -169.0(4) . . . . ?
C32 C31 O3 K1 64.2(4) . . . . ?
C30 C29 O4 C28 175.4(4) . . . . ?
C30 C29 O4 K1 -42.6(5) . . . . ?
C27 C28 O4 C29 172.2(4) . . . . ?
C27 C28 O4 K1 30.6(5) . . . . ?
C28 C27 O5 C27 -170.9(3) . . . 4_565 ?
C28 C27 O5 K1 64.1(4) . . . . ?
C4 C3 Si1 C18 -81.8(3) . . . . ?
C2 C3 Si1 C18 99.3(3) . . . . ?
U1 C3 Si1 C18 5.5(3) . . . . ?
C4 C3 Si1 C12 158.1(3) . . . . ?
C2 C3 Si1 C12 -20.8(4) . . . . ?
U1 C3 Si1 C12 -114.6(3) . . . . ?
C4 C3 Si1 C15 35.4(3) . . . . ?
C2 C3 Si1 C15 -143.5(3) . . . . ?
U1 C3 Si1 C15 122.8(2) . . . . ?

_refine_diff_density_max         1.454
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.105

_shelxl_version_number           2013-3












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